data_itic_2clh
_audit_creation_date               2019-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C94 H80 Cl2 N4 O2 S4'
_chemical_formula_sum              'C94 H80 Cl2 N4 O2 S4'
_chemical_formula_weight           1496.76
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.9555(7)
_cell_length_b                     21.0594(10)
_cell_length_c                     28.3525(11)
_cell_angle_alpha                  102.781(4)
_cell_angle_beta                   96.381(4)
_cell_angle_gamma                  90.356(4)
_cell_volume                       8650.2(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7918
_cell_measurement_temperature      149.99(10)
_cell_measurement_theta_max        63.3420
_cell_measurement_theta_min        3.6470
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.950
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88446
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      1.149
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               3144
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0853
_diffrn_reflns_av_unetI/netI       0.0984
_diffrn_reflns_Laue_measured_fraction_full  0.980
_diffrn_reflns_Laue_measured_fraction_max  0.980
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              89457
_diffrn_reflns_point_group_measured_fraction_full  0.980
_diffrn_reflns_point_group_measured_fraction_max  0.980
_diffrn_reflns_theta_full          67.077
_diffrn_reflns_theta_max           67.077
_diffrn_reflns_theta_min           2.382
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.980
_diffrn_measured_fraction_theta_max  0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -58.00  12.00   0.50    4.00    --    0.00 -57.00 120.00  140
  2  ω    -53.00   0.00   0.50    4.00    --    0.00 -72.00 -90.00  106
  3  ω    -10.00  30.00   0.50    4.00    --    0.00  72.00 -30.00   80
  4  ω    -43.00 -16.00   0.50    4.00    --    0.00 -19.00  30.00   54
  5  ω     13.00  87.00   0.50    4.00    --    0.00  19.00 150.00  148
  6  ω    -80.00  12.00   0.50    4.00    --    0.00 -72.00  30.00  184
  7  ω     33.00  60.00   0.50    4.00    --    0.00  72.00 -30.00   54
  8  ω   -108.00 -81.00   0.50   16.00    --  -98.80  72.00-120.00   54
  9  ω   -104.00 -10.00   0.50   16.00    --  -98.80  19.00 120.00  188
 10  ω   -112.00 -87.00   0.50   16.00    --  -98.80  72.00 150.00   50
 11  ω   -107.00 -71.00   0.50   16.00    --  -98.80  72.00-180.00   72
 12  ω   -108.00 -52.00   0.50   16.00    --  -98.80  72.00-150.00  112
 13  ω   -112.00 -27.00   0.50   16.00    --  -98.80  72.00  30.00  170
 14  ω   -113.00 -10.00   0.50   16.00    --  -98.80  57.00-180.00  206
 15  ω    -72.00 -10.00   0.50   16.00    --  -98.80  57.00-120.00  124
 16  ω   -104.00 -45.00   0.50   16.00    --  -98.80  72.00   0.00  118
 17  ω   -113.00  -9.00   0.50   16.00    --  -98.80  19.00  30.00  208
 18  ω   -104.00 -31.00   0.50   16.00    --  -98.80  72.00 -90.00  146
 19  ω   -108.00 -58.00   0.50   16.00    --  -98.80  72.00  60.00  100
 20  ω   -103.00 -77.00   0.50   16.00    --  -98.80  57.00-120.00   52
 21  ω   -108.00 -47.00   0.50   16.00    --  -98.80  72.00  90.00  122
 22  ω   -112.00 -37.00   0.50   16.00    --  -98.80  72.00 120.00  150
 23  ω    -63.00 -31.00   0.50   16.00    --  -98.80  72.00-120.00   64
 24  ω    -34.00  -9.00   0.50   16.00    --  -98.80  72.00 150.00   50
 25  ω    -99.00 -50.00   0.50   16.00    --  -98.80  72.00 -60.00   98
 26  ω    -98.00 -50.00   0.50   16.00    --  -98.80  72.00 -30.00   96
 27  ω   -188.00-139.00   0.50   16.00    --  -98.80 -19.00 -30.00   98
 28  ω   -188.00 -32.00   0.50   16.00    --  -98.80   0.00   0.00  312
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1031433000
_diffrn_orient_matrix_UB_12        -0.0078793000
_diffrn_orient_matrix_UB_13        -0.0113335000
_diffrn_orient_matrix_UB_21        -0.0013433000
_diffrn_orient_matrix_UB_22        0.0591936000
_diffrn_orient_matrix_UB_23        -0.0236909000
_diffrn_orient_matrix_UB_31        0.0106879000
_diffrn_orient_matrix_UB_32        -0.0454581000
_diffrn_orient_matrix_UB_33        -0.0495630000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type                'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12909
_reflns_number_total               30251
_reflns_odcompleteness_completeness  98.14
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.517
_refine_diff_density_min           -0.484
_refine_diff_density_rms           0.095
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.097
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1950
_refine_ls_number_reflns           30251
_refine_ls_number_restraints       123
_refine_ls_R_factor_all            0.2056
_refine_ls_R_factor_gt             0.1192
_refine_ls_restrained_S_all        1.104
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3170
_refine_ls_wR_factor_ref           0.3807
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C05O-C066 = C066-C05Z = C05Z-C061 = C061-C05Y
 1.5 with sigma of 0.02
 C05E-C05W = C05W-C069
 1.5 with sigma of 0.02
 C057-C05J = C05J-C11 = C11-C8 = C8-C9
 1.5 with sigma of 0.02
 C05L-C4 = C4-C0AA = C0AA-C1AA = C1AA-C2 = C2-C3
 1.5 with sigma of 0.02
 C05S-C063 = C063-C6 = C6-C7
 1.5 with sigma of 0.02
 C05S-C6 = C063-C7
 2.45 with sigma of 0.02
3. Rigid bond restraints
 C057, C05J, C11, C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C0AA, C1AA, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C05S, C063, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C057) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C4) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C05S) \\sim Ueq, Uanis(C063) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Cl0D)=Sof(Cl0E)=Sof(H04T)=Sof(H04Y)=1-FVAR(1)
 Sof(Cl0G)=Sof(Cl00)=Sof(H03E)=Sof(H04L)=FVAR(1)
 Sof(Cl0B)=Sof(Cl0C)=Sof(H021)=Sof(H02A)=1-FVAR(2)
 Sof(Cl09)=Sof(Cl0A)=Sof(H04E)=Sof(H04G)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C03Z(H03A,H03B), C04H(H04C,H04D), C04J(H04M,H04N), C04M(H04P,H04Q), C04N(H04F,
 H04H), C04Q(H04R,H04S), C04T(H04U,H04W), C04U(H04I,H04J), C050(H05W,H05X),
 C055(H05Y,H), C057(H05Z,HA), C059(H05,HB), C05B(H2AA,HC), C05C(H05A,H05B),
 C05D(H05C,H05D), C05E(H3AA,HD), C05F(H05E,H05F), C05H(H4AA,HE), C05I(H05G,
 H05H), C05J(H5AA,HF), C05L(H05I,H05J), C05N(H6AA,HG), C05O(H05K,H05L),
 C05P(H7AA,HH), C05S(H8AA,HI), C05U(H05P,H05Q), C05W(H9AA,HJ), C05Z(H05U,H05V),
 C061(H06A,H06B), C063(H06L,H06M), C064(H06C,H06D), C066(H06E,H06F), C067(H06G,
 H06H), C6(H6A,H6B), C11(H11A,H11B), C4(H4A,H4B), C8(H8A,H8B), C0AA(H0AA,H0AB),
 C1AA(H1AA,H1AB), C2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00U(H00U), C011(H011), C01G(H01G), C01M(H01M),
 C01O(H01O), C01R(H01R), C01W(H01W), C021(H021), C023(H023), C028(H028),
 C029(H029), C02A(H02A), C02B(H02B), C02H(H02H), C02J(H02J), C02K(H02K),
 C02M(H02M), C02N(H02N), C02P(H02P), C02R(H02R), C02S(H02S), C02W(H02W),
 C02X(H02X), C031(H031), C033(H033), C035(H035), C039(H039), C03A(H03C),
 C03C(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03J(H03J), C03N(H03N),
 C03O(H03O), C03S(H03S), C03T(H03T), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C041(H041), C042(H042), C045(H045), C047(H047), C048(H048), C04A(H04A),
 C04B(H04B), C04D(H04K), C04E(H04E), C04F(H04L), C04G(H04G), C04L(H04O),
 C04S(H04T), C04V(H04V), C04W(H04X), C04Y(H04Y), C052(H052), C053(H053)
6.c Idealised Me refined as rotating group:
 C05T(H05M,H05N,H05O), C05Y(H05R,H05S,H05T), C065(H06N,H06O,H06P), C068(H06I,
 H06J,H06K), C069(H06Q,H06R,H06S), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C3(H3A,H3B,
 H3C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S01 S 0.15753(13) 0.11671(10) 0.43523(6) 0.0732(5) Uani 1 1 d . . . . .
 S02 S 0.17550(13) 0.42446(10) 0.87962(7) 0.0730(5) Uani 1 1 d . . . . .
 S03 S 0.32245(13) 0.09787(11) 0.59378(6) 0.0749(5) Uani 1 1 d . . . . .
 S04 S 0.26180(14) 0.03903(10) 0.71906(6) 0.0744(5) Uani 1 1 d . . . . .
 S05 S 0.11259(14) 0.36784(10) 1.00538(6) 0.0764(5) Uani 1 1 d . . . . .
 S06 S 0.23958(14) 0.06193(10) 0.29592(6) 0.0769(5) Uani 1 1 d . . . . .
 S07 S 0.33448(15) 0.39275(11) 0.10414(7) 0.0820(6) Uani 1 1 d . . . . .
 S08 S 0.26829(16) 0.45007(11) 0.24713(8) 0.0875(6) Uani 1 1 d . . . . .
 Cl09 Cl 0.02753(19) -0.04943(15) 0.69942(8) 0.0550(9) Uani 0.535(3) 1 d . . P A
 1
 Cl0A Cl 0.00845(18) 0.10135(14) 0.70712(10) 0.0530(8) Uiso 0.535(3) 1 d . . P A
 1
 Cl0B Cl 0.4467(2) 0.55039(17) -0.16655(10) 0.0565(10) Uani 0.465(3) 1 d . . P A
 2
 Cl0C Cl 0.4555(2) 0.39922(16) -0.17290(9) 0.0549(10) Uani 0.465(3) 1 d . . P A 2
 Cl0D Cl 0.4862(2) -0.0453(2) 0.28399(9) 0.0783(12) Uani 0.558(4) 1 d . . P B 2
 Cl0E Cl 0.4744(2) 0.1064(2) 0.32451(11) 0.0843(12) Uani 0.558(4) 1 d . . P B 2
 Cl0G Cl 0.0167(3) 0.5378(3) 1.32435(12) 0.0952(18) Uani 0.442(4) 1 d . . P B 1
 Cl00 Cl 0.0318(4) 0.3866(3) 1.28977(15) 0.114(2) Uani 0.442(4) 1 d . . P B 1
 O00K O 0.0860(4) 0.1058(3) 0.51771(18) 0.0867(15) Uani 1 1 d . . . . .
 O00L O 0.3650(4) 0.0968(4) 0.5050(2) 0.1028(19) Uani 1 1 d . . . . .
 O00M O 0.0721(4) 0.3754(3) 1.0960(2) 0.0961(17) Uani 1 1 d . . . . .
 O00O O 0.3753(5) 0.3982(3) 0.0148(2) 0.1031(19) Uani 1 1 d . . . . .
 C00Q C 0.2719(5) 0.3161(4) 0.2601(3) 0.074(2) Uani 1 1 d . . . . .
 C00R C 0.2850(5) 0.1980(4) 0.2429(2) 0.0688(19) Uani 1 1 d . . . . .
 H00R H 0.298561 0.159168 0.222408 0.083 Uiso 1 1 calc R . . . .
 C00S C 0.2257(5) 0.2907(4) 0.7841(3) 0.073(2) Uani 1 1 d . . . . .
 H00S H 0.232099 0.329866 0.774631 0.087 Uiso 1 1 calc R . . . .
 C00T C 0.2122(5) 0.1706(4) 0.3573(2) 0.0711(19) Uani 1 1 d . . . . .
 C00U C 0.3111(5) -0.0112(4) 0.6222(3) 0.074(2) Uani 1 1 d . . . . .
 H00U H 0.311657 -0.055196 0.622694 0.089 Uiso 1 1 calc R . . . .
 C00V C 0.2401(5) 0.2335(4) 0.7541(2) 0.0665(18) Uani 1 1 d . . . . .
 C00W C 0.1922(5) 0.1209(4) 0.3809(2) 0.0666(18) Uani 1 1 d . . . . .
 C00X C 0.2917(5) 0.2559(4) 0.2288(2) 0.0685(18) Uani 1 1 d . . . . .
 C00Y C 0.1935(5) 0.2314(4) 0.8458(2) 0.071(2) Uani 1 1 d . . . . .
 C00Z C 0.2577(5) 0.1979(4) 0.2880(3) 0.0712(19) Uani 1 1 d . . . . .
 C010 C 0.2909(5) 0.0374(4) 0.6615(2) 0.0679(18) Uani 1 1 d . . . . .
 C011 C 0.2101(5) 0.1717(4) 0.8150(2) 0.072(2) Uani 1 1 d . . . . .
 H011 H 0.205137 0.132440 0.824557 0.086 Uiso 1 1 calc R . . . .
 C012 C 0.2955(5) 0.0997(4) 0.6510(2) 0.0687(19) Uani 1 1 d . . . . .
 C013 C 0.1252(5) -0.0064(4) 0.4979(3) 0.0694(19) Uani 1 1 d . . . . .
 C014 C 0.1396(5) 0.3640(4) 0.9478(2) 0.0651(18) Uani 1 1 d . . . . .
 C016 C 0.1625(5) 0.0309(4) 0.4210(2) 0.0664(18) Uani 1 1 d . . . . .
 C017 C 0.2343(5) 0.1742(4) 0.7696(2) 0.0685(19) Uani 1 1 d . . . . .
 C018 C 0.0990(5) 0.0530(4) 0.5291(3) 0.0707(19) Uani 1 1 d . . . . .
 C019 C 0.3603(6) 0.2582(4) 0.7064(3) 0.077(2) Uani 1 1 d . . . . .
 C01A C 0.2003(5) 0.2891(4) 0.8304(2) 0.0696(19) Uani 1 1 d . . . . .
 C01B C 0.4238(5) 0.2634(4) 0.1787(3) 0.075(2) Uani 1 1 d . . . . .
 C01C C 0.2675(5) 0.2227(4) 0.7027(2) 0.0682(19) Uani 1 1 d . . . . .
 C01D C 0.1239(5) -0.0573(4) 0.5241(3) 0.072(2) Uani 1 1 d . . . . .
 C01F C 0.3230(5) 0.2685(4) 0.1812(3) 0.074(2) Uani 1 1 d . . . . .
 C01G C 0.1872(5) 0.0087(4) 0.3748(2) 0.0691(19) Uani 1 1 d . . . . .
 H01G H 0.192399 -0.035180 0.360467 0.083 Uiso 1 1 calc R . . . .
 C01H C 0.1188(6) 0.2718(4) 0.3740(3) 0.080(2) Uani 1 1 d . . . . .
 C01I C 0.1578(6) 0.1400(5) 0.0626(3) 0.085(2) Uani 1 1 d . . . . .
 C01J C 0.2118(5) 0.2448(4) 0.3683(2) 0.076(2) Uani 1 1 d . . . . .
 C01K C 0.2382(5) 0.1458(4) 0.3116(2) 0.0708(19) Uani 1 1 d . . . . .
 C01L C 0.0937(5) -0.0293(5) 0.5717(3) 0.077(2) Uani 1 1 d . . . . .
 C01M C 0.2969(6) 0.2525(4) 0.9615(3) 0.074(2) Uani 1 1 d . . . . .
 H01M H 0.299073 0.297174 0.963393 0.089 Uiso 1 1 calc R . . . .
 C01N C 0.2748(5) 0.1501(4) 0.6906(2) 0.071(2) Uani 1 1 d . . . . .
 C01O C 0.1489(5) -0.0123(4) 0.4509(2) 0.0661(18) Uani 1 1 d . . . . .
 H01O H 0.157817 -0.055308 0.435743 0.079 Uiso 1 1 calc R . . . .
 C01Q C 0.4058(5) -0.0698(6) 0.4578(3) 0.090(3) Uani 1 1 d . . . . .
 C01R C 0.2594(6) 0.2743(4) 0.4590(3) 0.089(2) Uani 1 1 d . . . . .
 H01R H 0.201627 0.261351 0.462888 0.107 Uiso 1 1 calc R . . . .
 C01S C 0.2786(5) 0.3660(4) 0.2339(2) 0.073(2) Uani 1 1 d . . . . .
 C01T C 0.1972(6) 0.2412(4) 0.6654(3) 0.074(2) Uani 1 1 d . . . . .
 C01U C 0.0756(5) 0.4918(5) 1.1053(3) 0.079(2) Uani 1 1 d . . . . .
 C01V C 0.1611(5) 0.2403(4) 0.8959(2) 0.0706(19) Uani 1 1 d . . . . .
 C01W C 0.0930(5) 0.4988(4) 1.0596(3) 0.076(2) Uani 1 1 d . . . . .
 H01W H 0.095103 0.541900 1.056628 0.091 Uiso 1 1 calc R . . . .
 C01X C 0.1582(5) 0.3150(4) 0.9081(2) 0.0706(19) Uani 1 1 d . . . . .
 C01Y C 0.2297(6) 0.2145(4) 0.9301(3) 0.077(2) Uani 1 1 d . . . . .
 C01Z C 0.0684(5) 0.4313(5) 1.1210(3) 0.080(2) Uani 1 1 d . . . . .
 C020 C 0.2407(5) 0.2581(4) 0.3209(3) 0.072(2) Uani 1 1 d . . . . .
 C021 C 0.0406(5) 0.0505(5) 0.6545(3) 0.086(3) Uani 1 1 d . . . . .
 H021 H 0.022209 0.076562 0.682510 0.104 Uiso 0.465(3) 1 calc R . P A 2
 C022 C 0.3042(5) 0.3422(4) 0.1880(3) 0.073(2) Uani 1 1 d . . . . .
 C023 C 0.1534(6) 0.2457(4) 0.5817(3) 0.086(2) Uani 1 1 d . . . . .
 H023 H 0.169220 0.242742 0.550538 0.103 Uiso 1 1 calc R . . . .
 C024 C 0.2813(6) 0.2719(4) 0.4126(3) 0.082(2) Uani 1 1 d . . . . .
 C025 C 0.1501(6) -0.1209(4) 0.5106(3) 0.080(2) Uani 1 1 d . . . . .
 C026 C 0.3303(5) 0.0127(4) 0.5824(2) 0.0696(19) Uani 1 1 d . . . . .
 C027 C 0.1779(5) 0.3407(4) 0.8700(3) 0.073(2) Uani 1 1 d . . . . .
 C028 C 0.2351(7) 0.1192(4) 0.0853(3) 0.089(3) Uani 1 1 d . . . . .
 H028 H 0.251553 0.076197 0.075837 0.107 Uiso 1 1 calc R . . . .
 C029 C 0.2467(5) 0.3162(4) 0.3070(2) 0.076(2) Uani 1 1 d . . . . .
 H029 H 0.234395 0.354974 0.327879 0.091 Uiso 1 1 calc R . . . .
 C02A C 0.0511(5) -0.0144(5) 0.6526(3) 0.078(2) Uani 1 1 d . . . . .
 H02A H 0.041186 -0.031449 0.679211 0.094 Uiso 0.465(3) 1 calc R . P A 2
 C02B C 0.0768(5) -0.0556(5) 0.6103(3) 0.080(2) Uani 1 1 d . . . . .
 H02B H 0.082197 -0.100008 0.608402 0.096 Uiso 1 1 calc R . . . .
 C02C C 0.1457(5) 0.4270(4) 0.9375(3) 0.0701(19) Uani 1 1 d . . . . .
 C02D C 0.4210(5) -0.0365(6) 0.4163(3) 0.097(3) Uani 1 1 d . . . . .
 C02E C 0.0824(5) 0.0398(5) 0.5755(3) 0.077(2) Uani 1 1 d . . . . .
 C02F C 0.0655(6) 0.2126(4) 0.8947(3) 0.079(2) Uani 1 1 d . . . . .
 C02G C 0.3790(5) -0.0202(5) 0.4964(3) 0.079(2) Uani 1 1 d . . . . .
 C02H C 0.3552(4) -0.0292(4) 0.5404(3) 0.073(2) Uani 1 1 d . . . . .
 H02H H 0.355877 -0.072654 0.542593 0.088 Uiso 1 1 calc R . . . .
 C02I C 0.2032(5) 0.0583(4) 0.3523(3) 0.0710(19) Uani 1 1 d . . . . .
 C02J C 0.3661(6) 0.3190(5) 0.6962(3) 0.086(2) Uani 1 1 d . . . . .
 H02J H 0.314566 0.337875 0.684690 0.103 Uiso 1 1 calc R . . . .
 C02K C 0.0445(6) 0.2650(4) 0.6378(3) 0.089(2) Uani 1 1 d . . . . .
 H02K H -0.013554 0.275413 0.644946 0.106 Uiso 1 1 calc R . . . .
 C02L C 0.2562(5) 0.1229(4) 0.7287(2) 0.071(2) Uani 1 1 d . . . . .
 C02M C 0.3018(6) 0.5003(4) 0.1632(3) 0.080(2) Uani 1 1 d . . . . .
 H02M H 0.293148 0.544105 0.176311 0.096 Uiso 1 1 calc R . . . .
 C02N C 0.2183(6) 0.2367(4) 0.6178(3) 0.081(2) Uani 1 1 d . . . . .
 H02N H 0.276620 0.227507 0.610623 0.098 Uiso 1 1 calc R . . . .
 C02O C 0.2659(6) 0.2249(4) 0.1373(3) 0.078(2) Uani 1 1 d . . . . .
 C02P C 0.1282(5) 0.4766(4) 0.9760(3) 0.072(2) Uani 1 1 d . . . . .
 H02P H 0.129396 0.520535 0.975267 0.087 Uiso 1 1 calc R . . . .
 C02Q C 0.3824(6) 0.0430(6) 0.4826(3) 0.088(3) Uani 1 1 d . . . . .
 C02R C 0.1336(6) 0.2068(4) 0.0782(3) 0.085(2) Uani 1 1 d . . . . .
 H02R H 0.081451 0.222228 0.064132 0.102 Uiso 1 1 calc R . . . .
 C02S C 0.2870(6) 0.1609(4) 0.1212(3) 0.076(2) Uani 1 1 d . . . . .
 H02S H 0.339033 0.145599 0.135614 0.091 Uiso 1 1 calc R . . . .
 C02T C 0.3586(6) 0.5123(5) 0.0381(3) 0.083(2) Uani 1 1 d . . . . .
 C02U C 0.3706(6) 0.5649(5) 0.0122(3) 0.086(2) Uani 1 1 d . . . . .
 C02V C 0.1083(5) 0.4531(4) 1.0164(3) 0.078(2) Uani 1 1 d . . . . .
 C02W C 0.0564(6) 0.0793(5) 0.6162(3) 0.083(2) Uani 1 1 d . . . . .
 H02W H 0.049362 0.123639 0.618393 0.100 Uiso 1 1 calc R . . . .
 C02X C 0.4598(6) 0.2621(4) 0.1358(3) 0.082(2) Uani 1 1 d . . . . .
 H02X H 0.421245 0.262095 0.107747 0.098 Uiso 1 1 calc R . . . .
 C02Y C 0.3102(5) 0.3913(4) 0.1618(3) 0.073(2) Uani 1 1 d . . . . .
 C02Z C 0.4103(5) 0.0299(6) 0.4330(3) 0.087(2) Uani 1 1 d . . . . .
 C030 C 0.0660(6) 0.2589(5) 0.5903(3) 0.088(2) Uani 1 1 d . . . . .
 C031 C 0.1898(6) 0.2474(4) 0.1146(3) 0.083(2) Uani 1 1 d . . . . .
 H031 H 0.176128 0.291081 0.124049 0.100 Uiso 1 1 calc R . . . .
 C032 C 0.3969(5) 0.4674(5) -0.0400(3) 0.084(2) Uani 1 1 d . . . . .
 C033 C 0.1096(7) 0.3365(5) 0.3963(3) 0.093(3) Uani 1 1 d . . . . .
 H033 H 0.160996 0.362279 0.409390 0.112 Uiso 1 1 calc R . . . .
 C034 C 0.3744(6) 0.4525(5) 0.0068(3) 0.082(2) Uani 1 1 d . . . . .
 C035 C 0.0410(7) 0.2360(5) 0.3561(3) 0.093(3) Uani 1 1 d . . . . .
 H035 H 0.045420 0.192803 0.339967 0.112 Uiso 1 1 calc R . . . .
 C036 C 0.0501(6) 0.5131(5) 1.1871(3) 0.098(3) Uani 1 1 d . . . . .
 C037 C 0.3921(6) 0.5346(5) -0.0355(3) 0.090(2) Uani 1 1 d . . . . .
 C039 C 0.3596(6) 0.2268(4) 0.9896(3) 0.084(2) Uani 1 1 d . . . . .
 H039 H 0.402686 0.254606 1.010466 0.101 Uiso 1 1 calc R . . . .
 C03A C 0.1093(6) 0.2555(4) 0.6744(3) 0.079(2) Uani 1 1 d . . . . .
 H03C H 0.093576 0.258887 0.705687 0.095 Uiso 1 1 calc R . . . .
 C03B C 0.3239(5) 0.4764(4) 0.1160(3) 0.078(2) Uani 1 1 d . . . . .
 C03C C 0.4388(6) 0.2328(5) 0.7251(3) 0.090(2) Uani 1 1 d . . . . .
 H03D H 0.436386 0.192188 0.732786 0.108 Uiso 1 1 calc R . . . .
 C03D C 0.3621(7) 0.1607(5) 0.9884(3) 0.090(3) Uani 1 1 d . . . . .
 C03E C 0.4586(6) -0.0169(9) 0.3428(3) 0.130(5) Uani 1 1 d . . . . .
 H03E H 0.473000 -0.031575 0.311232 0.157 Uiso 0.442(4) 1 calc R . P B 1
 C03F C 0.3348(5) 0.5205(5) 0.0845(3) 0.084(2) Uani 1 1 d . . . . .
 H03F H 0.323456 0.563458 0.098565 0.101 Uiso 1 1 calc R . . . .
 C03G C 0.4468(6) -0.0630(6) 0.3696(3) 0.103(3) Uani 1 1 d . . . . .
 H03G H 0.454920 -0.107214 0.358085 0.124 Uiso 1 1 calc R . . . .
 N03H N 0.4026(7) -0.1903(5) 0.5279(4) 0.133(3) Uani 1 1 d . . . . .
 C03I C 0.0874(7) 0.6403(5) 1.1092(5) 0.102(3) Uani 1 1 d . . . . .
 C03J C 0.3205(7) 0.2953(5) 0.4999(3) 0.102(3) Uani 1 1 d . . . . .
 H03J H 0.304120 0.295812 0.530678 0.122 Uiso 1 1 calc R . . . .
 C03K C 0.0647(5) 0.5471(5) 1.1451(3) 0.084(2) Uani 1 1 d . . . . .
 N03L N 0.1031(8) 0.6617(5) 1.0763(4) 0.131(3) Uani 1 1 d . . . . .
 C03M C 0.1553(7) -0.1660(5) 0.5418(3) 0.095(3) Uani 1 1 d . . . . .
 C03N C 0.4502(7) 0.3527(5) 0.7032(3) 0.095(3) Uani 1 1 d . . . . .
 H03N H 0.453040 0.393896 0.696534 0.115 Uiso 1 1 calc R . . . .
 C03O C 0.2292(7) 0.1480(4) 0.9294(3) 0.086(2) Uani 1 1 d . . . . .
 H03O H 0.184827 0.120662 0.909197 0.103 Uiso 1 1 calc R . . . .
 C03P C 0.0505(6) 0.4483(5) 1.1717(3) 0.087(2) Uani 1 1 d . . . . .
 C03Q C 0.4228(6) -0.1339(6) 0.4568(3) 0.100(3) Uani 1 1 d . . . . .
 C03R C 0.2943(6) 0.4512(4) 0.1884(3) 0.083(2) Uani 1 1 d . . . . .
 C03S C 0.2939(7) 0.1217(5) 0.9582(3) 0.097(3) Uani 1 1 d . . . . .
 H03S H 0.291313 0.077297 0.957306 0.117 Uiso 1 1 calc R . . . .
 C03T C 0.0064(6) 0.1970(5) 0.8524(3) 0.097(3) Uani 1 1 d . . . . .
 H03T H 0.025625 0.200291 0.822975 0.116 Uiso 1 1 calc R . . . .
 N03U N 0.1607(8) -0.2030(5) 0.5654(4) 0.139(4) Uani 1 1 d . . . . .
 C03V C 0.0668(6) 0.6111(5) 1.1491(3) 0.091(3) Uani 1 1 d . . . . .
 C03W C 0.0263(8) 0.3639(5) 0.3997(3) 0.103(3) Uani 1 1 d . . . . .
 H03W H 0.021661 0.407597 0.414662 0.123 Uiso 1 1 calc R . . . .
 C03X C 0.0333(7) 0.2072(4) 0.9385(3) 0.094(3) Uani 1 1 d . . . . .
 H03X H 0.071476 0.218278 0.967512 0.113 Uiso 1 1 calc R . . . .
 C03Y C 0.3675(7) 0.2887(5) 0.4081(3) 0.107(3) Uani 1 1 d . . . . .
 H03Y H 0.385102 0.285334 0.377169 0.128 Uiso 1 1 calc R . . . .
 C03Z C 0.0933(7) 0.0930(5) 0.0254(3) 0.095(3) Uani 1 1 d . . . . .
 H03A H 0.123947 0.053106 0.013750 0.113 Uiso 1 1 calc R . . . .
 H03B H 0.076126 0.112256 -0.002261 0.113 Uiso 1 1 calc R . . . .
 C040 C 0.3445(8) 0.6619(5) 0.0783(4) 0.107(3) Uani 1 1 d . . . . .
 C041 C 0.4834(7) 0.2614(6) 0.2196(3) 0.110(3) Uani 1 1 d . . . . .
 H041 H 0.461555 0.259539 0.248780 0.132 Uiso 1 1 calc R . . . .
 C042 C 0.4244(6) 0.0731(6) 0.4039(3) 0.104(3) Uani 1 1 d . . . . .
 H042 H 0.415712 0.117387 0.414957 0.125 Uiso 1 1 calc R . . . .
 N043 N 0.2014(7) -0.1726(4) 0.4281(3) 0.126(3) Uani 1 1 d . . . . .
 N044 N 0.3248(8) 0.6847(5) 0.1163(4) 0.133(3) Uani 1 1 d . . . . .
 C045 C -0.0416(7) 0.2599(6) 0.3605(4) 0.099(3) Uani 1 1 d . . . . .
 H045 H -0.091780 0.231967 0.350141 0.119 Uiso 1 1 calc R . . . .
 C046 C -0.0536(8) 0.3238(6) 0.3797(4) 0.109(3) Uani 1 1 d . . . . .
 C047 C 0.5195(7) 0.2666(6) 0.7323(4) 0.109(3) Uani 1 1 d . . . . .
 H047 H 0.569975 0.248824 0.746043 0.131 Uiso 1 1 calc R . . . .
 C048 C 0.5516(8) 0.2606(5) 0.1332(4) 0.103(3) Uani 1 1 d . . . . .
 H048 H 0.573536 0.259553 0.103642 0.124 Uiso 1 1 calc R . . . .
 C049 C 0.3629(7) 0.6313(5) 0.0307(4) 0.100(3) Uani 1 1 d . . . . .
 C04A C 0.4087(6) 0.5612(6) -0.0765(3) 0.100(3) Uani 1 1 d . . . . .
 H04A H 0.407574 0.605677 -0.075147 0.120 Uiso 1 1 calc R . . . .
 C04B C 0.4149(6) 0.4262(5) -0.0808(3) 0.096(3) Uani 1 1 d . . . . .
 H04B H 0.416257 0.381662 -0.082470 0.115 Uiso 1 1 calc R . . . .
 C04C C 0.1775(7) -0.1489(5) 0.4645(3) 0.096(3) Uani 1 1 d . . . . .
 C04D C 0.0376(7) 0.5407(6) 1.2362(4) 0.120(4) Uani 1 1 d . . . . .
 H04K H 0.035291 0.585611 1.247390 0.145 Uiso 1 1 calc R . . . .
 C04E C 0.4314(6) 0.4510(5) -0.1207(3) 0.092(3) Uani 1 1 d . . . . .
 H04E H 0.445902 0.423401 -0.149053 0.111 Uiso 0.535(3) 1 calc R . P A 1
 C04F C 0.4507(6) 0.0504(7) 0.3597(4) 0.108(3) Uani 1 1 d . . . . .
 H04L H 0.463418 0.079043 0.340412 0.129 Uiso 0.442(4) 1 calc R . P B 1
 C04G C 0.4261(6) 0.5171(6) -0.1176(3) 0.097(3) Uani 1 1 d . . . . .
 H04G H 0.434879 0.532708 -0.145017 0.116 Uiso 0.535(3) 1 calc R . P A 1
 C04H C 0.0264(7) 0.0345(5) 0.0840(3) 0.101(3) Uani 1 1 d . . . . .
 H04C H 0.046378 -0.007747 0.068013 0.121 Uiso 1 1 calc R . . . .
 H04D H 0.074620 0.054910 0.108586 0.121 Uiso 1 1 calc R . . . .
 C04I C 0.4109(8) -0.1631(5) 0.4962(4) 0.115(4) Uani 1 1 d . . . . .
 C04J C -0.0025(7) 0.2695(5) 0.5493(3) 0.105(3) Uani 1 1 d . . . . .
 H04M H -0.009684 0.229481 0.524330 0.126 Uiso 1 1 calc R . . . .
 H04N H -0.059987 0.277799 0.561945 0.126 Uiso 1 1 calc R . . . .
 C04K C 0.4072(8) 0.3159(5) 0.4947(3) 0.111(3) Uani 1 1 d . . . . .
 C04L C 0.0440(7) 0.4067(6) 1.2022(3) 0.109(3) Uani 1 1 d . . . . .
 H04O H 0.047630 0.361926 1.191197 0.131 Uiso 1 1 calc R . . . .
 C04M C 0.0198(7) 0.3233(6) 0.5265(3) 0.110(3) Uani 1 1 d . . . . .
 H04P H -0.025673 0.324170 0.499448 0.132 Uiso 1 1 calc R . . . .
 H04Q H 0.077154 0.315406 0.513641 0.132 Uiso 1 1 calc R . . . .
 C04N C 0.0087(7) 0.0767(5) 0.0463(3) 0.101(3) Uani 1 1 d . . . . .
 H04F H -0.034614 0.053846 0.019891 0.121 Uiso 1 1 calc R . . . .
 H04H H -0.017772 0.116915 0.061479 0.121 Uiso 1 1 calc R . . . .
 N04O N 0.4959(9) -0.2159(6) 0.3899(4) 0.165(5) Uani 1 1 d . . . . .
 C04P C 0.6091(7) 0.2608(7) 0.1729(4) 0.130(4) Uani 1 1 d . . . . .
 C04Q C 0.4351(7) 0.1303(5) 1.0184(4) 0.111(3) Uani 1 1 d . . . . .
 H04R H 0.459444 0.162936 1.046803 0.133 Uiso 1 1 calc R . . . .
 H04S H 0.408215 0.095099 1.029565 0.133 Uiso 1 1 calc R . . . .
 C04R C 0.5293(7) 0.3255(6) 0.7201(3) 0.099(3) Uani 1 1 d . . . . .
 C04S C 0.0289(7) 0.4991(8) 1.2668(3) 0.120(4) Uani 1 1 d . . . . .
 H04T H 0.021055 0.515935 1.299237 0.144 Uiso 0.558(4) 1 calc R . P B 2
 C04T C -0.2354(7) 0.0818(6) 0.8665(5) 0.123(4) Uani 1 1 d . . . . .
 H04U H -0.226800 0.079556 0.832757 0.148 Uiso 1 1 calc R . . . .
 H04W H -0.193322 0.052709 0.878692 0.148 Uiso 1 1 calc R . . . .
 C04U C -0.0563(8) 0.0247(5) 0.1089(4) 0.119(4) Uani 1 1 d . . . . .
 H04I H -0.076901 0.066979 0.124458 0.143 Uiso 1 1 calc R . . . .
 H04J H -0.104137 0.003568 0.084447 0.143 Uiso 1 1 calc R . . . .
 C04V C 0.4309(7) 0.3112(6) 0.4496(3) 0.122(4) Uani 1 1 d . . . . .
 H04V H 0.489247 0.322912 0.445743 0.147 Uiso 1 1 calc R . . . .
 C04W C -0.0516(9) 0.1864(5) 0.9392(5) 0.124(4) Uani 1 1 d . . . . .
 H04X H -0.070334 0.182076 0.968516 0.149 Uiso 1 1 calc R . . . .
 N04X N 0.3867(8) 0.7178(5) -0.0176(4) 0.148(4) Uani 1 1 d . . . . .
 C04Y C 0.0318(7) 0.4337(7) 1.2498(4) 0.119(4) Uani 1 1 d . . . . .
 H04Y H 0.025337 0.406319 1.270957 0.143 Uiso 0.558(4) 1 calc R . P B 2
 N04Z N 0.0354(9) 0.6956(5) 1.2256(4) 0.165(5) Uani 1 1 d . . . . .
 C050 C 0.0249(8) 0.3884(5) 0.5619(3) 0.106(3) Uani 1 1 d . . . . .
 H05W H 0.064086 0.385597 0.590973 0.128 Uiso 1 1 calc R . . . .
 H05X H -0.034569 0.398935 0.571281 0.128 Uiso 1 1 calc R . . . .
 C051 C 0.4642(9) -0.1781(6) 0.4192(4) 0.138(5) Uani 1 1 d . . . . .
 C052 C 0.5756(7) 0.2620(8) 0.2170(4) 0.147(5) Uani 1 1 d . . . . .
 H052 H 0.615248 0.263210 0.244907 0.176 Uiso 1 1 calc R . . . .
 C053 C -0.0796(9) 0.1769(6) 0.8537(5) 0.133(4) Uani 1 1 d . . . . .
 H053 H -0.118259 0.166598 0.824878 0.160 Uiso 1 1 calc R . . . .
 C054 C 0.0505(8) 0.6577(6) 1.1917(4) 0.118(3) Uani 1 1 d . . . . .
 C055 C 0.6570(9) 0.3461(7) 0.6750(5) 0.149(5) Uani 1 1 d . . . . .
 H05Y H 0.658406 0.299093 0.664398 0.179 Uiso 1 1 calc R . . . .
 H H 0.615287 0.361206 0.651402 0.179 Uiso 1 1 calc R . . . .
 C056 C -0.1117(8) 0.1711(6) 0.8973(7) 0.144(5) Uani 1 1 d . . . . .
 C057 C 0.5081(8) 0.1052(6) 0.9900(5) 0.137(4) Uani 1 1 d D U . . .
 H05Z H 0.536511 0.141245 0.980580 0.164 Uiso 1 1 calc R . . . .
 HA H 0.482275 0.075277 0.960404 0.164 Uiso 1 1 calc R . . . .
 C058 C 0.3766(8) 0.6788(5) 0.0024(4) 0.113(3) Uani 1 1 d . . . . .
 C059 C 0.0601(10) 0.4424(6) 0.5407(5) 0.140(4) Uani 1 1 d . . . . .
 H05 H 0.052932 0.483382 0.563368 0.168 Uiso 1 1 calc R . . . .
 HB H 0.021420 0.443006 0.510969 0.168 Uiso 1 1 calc R . . . .
 C05B C 0.6169(8) 0.3618(6) 0.7247(4) 0.128(4) Uani 1 1 d . . . . .
 H2AA H 0.658628 0.349378 0.749588 0.154 Uiso 1 1 calc R . . . .
 HC H 0.607855 0.408182 0.734447 0.154 Uiso 1 1 calc R . . . .
 C05C C -0.0383(9) -0.0161(6) 0.1470(4) 0.140(5) Uani 1 1 d . . . . .
 H05A H -0.031440 -0.061251 0.130973 0.168 Uiso 1 1 calc R . . . .
 H05B H 0.017213 -0.000737 0.167659 0.168 Uiso 1 1 calc R . . . .
 C05D C -0.2305(11) 0.4698(8) 0.2584(7) 0.187(7) Uani 1 1 d . . . . .
 H05C H -0.175426 0.446481 0.253411 0.224 Uiso 1 1 calc R . . . .
 H05D H -0.280720 0.442135 0.240492 0.224 Uiso 1 1 calc R . . . .
 C05E C -0.3637(9) -0.0055(6) 0.8360(5) 0.142(4) Uani 1 1 d D . . . .
 H3AA H -0.318239 -0.037729 0.838128 0.170 Uiso 1 1 calc R . . . .
 HD H -0.371902 -0.000388 0.802686 0.170 Uiso 1 1 calc R . . . .
 C05F C 0.4689(9) 0.3486(10) 0.5421(5) 0.173(7) Uani 1 1 d . . . . .
 H05E H 0.531253 0.339888 0.537349 0.208 Uiso 1 1 calc R . . . .
 H05F H 0.454410 0.329834 0.568705 0.208 Uiso 1 1 calc R . . . .
 C05H C 0.1573(11) 0.4410(8) 0.5287(6) 0.164(5) Uani 1 1 d . . . . .
 H4AA H 0.195783 0.444324 0.559094 0.197 Uiso 1 1 calc R . . . .
 HE H 0.165699 0.398269 0.508657 0.197 Uiso 1 1 calc R . . . .
 C05I C -0.1467(9) 0.3527(7) 0.3822(7) 0.167(6) Uani 1 1 d . . . . .
 H05G H -0.151407 0.377589 0.414922 0.200 Uiso 1 1 calc R . . . .
 H05H H -0.192340 0.317870 0.374448 0.200 Uiso 1 1 calc R . . . .
 C05J C 0.5801(11) 0.0703(8) 1.0156(6) 0.187(5) Uani 1 1 d D U . . .
 H5AA H 0.554987 0.052731 1.040303 0.225 Uiso 1 1 calc R . . . .
 HF H 0.601557 0.034388 0.992289 0.225 Uiso 1 1 calc R . . . .
 C05L C 0.7122(9) 0.2674(11) 0.1698(5) 0.211(9) Uani 1 1 d D . . . .
 H05I H 0.723961 0.242432 0.138097 0.253 Uiso 1 1 calc R . . . .
 H05J H 0.726125 0.312693 0.170703 0.253 Uiso 1 1 calc R . . . .
 C05N C -0.3298(10) 0.0579(7) 0.8685(9) 0.219(10) Uani 1 1 d . . . . .
 H6AA H -0.334711 0.054984 0.901760 0.263 Uiso 1 1 calc R . . . .
 HG H -0.370484 0.091195 0.861400 0.263 Uiso 1 1 calc R . . . .
 C05O C 0.4560(12) 0.4268(10) 0.5560(5) 0.202(8) Uani 1 1 d D . . . .
 H05K H 0.477737 0.445140 0.530764 0.243 Uiso 1 1 calc R . . . .
 H05L H 0.392043 0.434410 0.555245 0.243 Uiso 1 1 calc R . . . .
 C05P C -0.2130(10) 0.1509(7) 0.8954(8) 0.211(9) Uani 1 1 d . . . . .
 H7AA H -0.227629 0.154650 0.928411 0.254 Uiso 1 1 calc R . . . .
 HH H -0.250042 0.180797 0.880941 0.254 Uiso 1 1 calc R . . . .
 C05S C 0.7481(10) 0.3731(8) 0.6725(5) 0.178(5) Uani 1 1 d D U . . .
 H8AA H 0.789503 0.361109 0.697711 0.214 Uiso 1 1 calc R . . . .
 HI H 0.745869 0.420285 0.680024 0.214 Uiso 1 1 calc R . . . .
 C05T C -0.2268(12) 0.5334(9) 0.2407(7) 0.229(10) Uani 1 1 d . . . . .
 H05M H -0.202833 0.525292 0.209931 0.344 Uiso 1 1 calc GR . . . .
 H05N H -0.188872 0.565086 0.264045 0.344 Uiso 1 1 calc GR . . . .
 H05O H -0.286381 0.549713 0.236919 0.344 Uiso 1 1 calc GR . . . .
 C05U C -0.1626(13) 0.3978(9) 0.3454(8) 0.226(10) Uani 1 1 d . . . . .
 H05P H -0.113171 0.429785 0.352907 0.271 Uiso 1 1 calc R . . . .
 H05Q H -0.156646 0.371130 0.313334 0.271 Uiso 1 1 calc R . . . .
 C05W C -0.4542(9) -0.0319(7) 0.8483(8) 0.231(11) Uani 1 1 d D . . . .
 H9AA H -0.442304 -0.052903 0.875432 0.277 Uiso 1 1 calc R . . . .
 HJ H -0.493326 0.004128 0.857808 0.277 Uiso 1 1 calc R . . . .
 C05Y C 0.4886(14) 0.5619(10) 0.7035(8) 0.245(10) Uani 1 1 d D . . . .
 H05R H 0.481227 0.516118 0.701950 0.368 Uiso 1 1 calc GR . . . .
 H05S H 0.430511 0.580883 0.701238 0.368 Uiso 1 1 calc GR . . . .
 H05T H 0.522694 0.582437 0.733808 0.368 Uiso 1 1 calc GR . . . .
 C05Z C 0.4877(15) 0.5355(10) 0.6160(8) 0.242(10) Uani 1 1 d D . . . .
 H05U H 0.505062 0.553523 0.589554 0.291 Uiso 1 1 calc R . . . .
 H05V H 0.424044 0.542823 0.617694 0.291 Uiso 1 1 calc R . . . .
 C061 C 0.5379(13) 0.5716(11) 0.6617(6) 0.217(9) Uani 1 1 d D . . . .
 H06A H 0.541911 0.617613 0.661696 0.261 Uiso 1 1 calc R . . . .
 H06B H 0.598405 0.555703 0.665173 0.261 Uiso 1 1 calc R . . . .
 C063 C 0.7859(12) 0.3517(10) 0.6247(6) 0.214(6) Uani 1 1 d D U . . .
 H06L H 0.778705 0.304813 0.613346 0.256 Uiso 1 1 calc R . . . .
 H06M H 0.849594 0.363310 0.628627 0.256 Uiso 1 1 calc R . . . .
 C064 C -0.2427(15) 0.4885(11) 0.3160(7) 0.242(11) Uani 1 1 d . . . . .
 H06C H -0.193975 0.518669 0.332564 0.291 Uiso 1 1 calc R . . . .
 H06D H -0.298460 0.511388 0.319793 0.291 Uiso 1 1 calc R . . . .
 C065 C 0.1931(15) 0.4910(9) 0.5034(6) 0.213(8) Uani 1 1 d . . . . .
 H06N H 0.153036 0.492239 0.474694 0.320 Uiso 1 1 calc GR . . . .
 H06O H 0.251738 0.479062 0.494364 0.320 Uiso 1 1 calc GR . . . .
 H06P H 0.197087 0.533228 0.525073 0.320 Uiso 1 1 calc GR . . . .
 C066 C 0.5012(14) 0.4636(11) 0.6039(7) 0.262(12) Uani 1 1 d D . . . .
 H06E H 0.565272 0.456432 0.604736 0.314 Uiso 1 1 calc R . . . .
 H06F H 0.479748 0.445278 0.629309 0.314 Uiso 1 1 calc R . . . .
 C067 C -0.2442(15) 0.4330(12) 0.3410(8) 0.229(9) Uani 1 1 d . . . . .
 H06G H -0.260644 0.449786 0.373474 0.275 Uiso 1 1 calc R . . . .
 H06H H -0.291657 0.402225 0.323604 0.275 Uiso 1 1 calc R . . . .
 C068 C -0.1158(15) -0.0111(8) 0.1778(6) 0.225(10) Uani 1 1 d . . . . .
 H06I H -0.171816 -0.016038 0.156990 0.338 Uiso 1 1 calc GR . . . .
 H06J H -0.112611 0.030699 0.199993 0.338 Uiso 1 1 calc GR . . . .
 H06K H -0.112047 -0.044784 0.195777 0.338 Uiso 1 1 calc GR . . . .
 C069 C -0.4963(14) -0.0758(10) 0.8085(7) 0.224(8) Uani 1 1 d D . . . .
 H06Q H -0.522731 -0.052838 0.785008 0.336 Uiso 1 1 calc GR . . . .
 H06R H -0.542516 -0.099900 0.818659 0.336 Uiso 1 1 calc GR . . . .
 H06S H -0.453036 -0.105323 0.794206 0.336 Uiso 1 1 calc GR . . . .
 C6 C 0.7356(18) 0.3854(12) 0.5879(7) 0.282(9) Uani 1 1 d D U . . .
 H6A H 0.763442 0.427615 0.589533 0.339 Uiso 1 1 calc R . . . .
 H6B H 0.673285 0.391215 0.593984 0.339 Uiso 1 1 calc R . . . .
 C11 C 0.6540(14) 0.1151(10) 1.0379(8) 0.245(7) Uani 1 1 d D U . . .
 H11A H 0.631936 0.149539 1.062130 0.293 Uiso 1 1 calc R . . . .
 H11B H 0.674972 0.134926 1.013166 0.293 Uiso 1 1 calc R . . . .
 C4 C 0.7737(14) 0.2478(12) 0.2053(8) 0.248(8) Uani 1 1 d D U . . .
 H4A H 0.759192 0.203009 0.205664 0.298 Uiso 1 1 calc R . . . .
 H4B H 0.765543 0.274425 0.237021 0.298 Uiso 1 1 calc R . . . .
 C7 C 0.7420(17) 0.3390(12) 0.5375(7) 0.294(10) Uani 1 1 d D U . . .
 H7A H 0.804048 0.334606 0.531909 0.442 Uiso 1 1 calc GR . . . .
 H7B H 0.709828 0.356768 0.512433 0.442 Uiso 1 1 calc GR . . . .
 H7C H 0.716160 0.297011 0.537094 0.442 Uiso 1 1 calc GR . . . .
 C8 C 0.7325(15) 0.0854(12) 1.0618(9) 0.253(8) Uani 1 1 d D U . . .
 H8A H 0.783639 0.115950 1.069299 0.303 Uiso 1 1 calc R . . . .
 H8B H 0.749215 0.046443 1.039562 0.303 Uiso 1 1 calc R . . . .
 C0AA C 0.8757(15) 0.2531(12) 0.1971(10) 0.278(8) Uani 1 1 d D U . . .
 H0AA H 0.879800 0.250197 0.162816 0.333 Uiso 1 1 calc R . . . .
 H0AB H 0.900614 0.295389 0.214941 0.333 Uiso 1 1 calc R . . . .
 C1AA C 0.9299(15) 0.2012(13) 0.2133(10) 0.286(8) Uani 1 1 d D U . . .
 H1AA H 0.904494 0.158767 0.196341 0.343 Uiso 1 1 calc R . . . .
 H1AB H 0.928463 0.205050 0.247968 0.343 Uiso 1 1 calc R . . . .
 C9 C 0.7089(17) 0.0683(12) 1.1080(9) 0.278(10) Uani 1 1 d D U . . .
 H9A H 0.725714 0.104128 1.135052 0.417 Uiso 1 1 calc GR . . . .
 H9B H 0.740795 0.030431 1.112961 0.417 Uiso 1 1 calc GR . . . .
 H9C H 0.645316 0.059329 1.105234 0.417 Uiso 1 1 calc GR . . . .
 C2 C 1.0315(13) 0.2078(9) 0.2023(8) 0.227(7) Uani 1 1 d D U . . .
 H2A H 1.037513 0.204665 0.168164 0.272 Uiso 1 1 calc R . . . .
 H2B H 1.064067 0.245969 0.222499 0.272 Uiso 1 1 calc R . . . .
 C3 C 1.0533(10) 0.1438(7) 0.2196(5) 0.172(5) Uani 1 1 d D U . . .
 H3A H 1.045936 0.150078 0.253494 0.257 Uiso 1 1 calc GR . . . .
 H3B H 1.114215 0.132509 0.214795 0.257 Uiso 1 1 calc GR . . . .
 H3C H 1.013019 0.109237 0.201073 0.257 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S01 C00W 1.700(7) . ?
 S01 C016 1.767(8) . ?
 S02 C027 1.725(8) . ?
 S02 C02C 1.736(7) . ?
 S03 C012 1.707(7) . ?
 S03 C026 1.757(8) . ?
 S04 C010 1.728(7) . ?
 S04 C02L 1.730(8) . ?
 S05 C014 1.711(7) . ?
 S05 C02V 1.755(9) . ?
 S06 C01K 1.724(8) . ?
 S06 C02I 1.762(7) . ?
 S07 C02Y 1.719(8) . ?
 S07 C03B 1.731(9) . ?
 S08 C01S 1.739(8) . ?
 S08 C03R 1.757(9) . ?
 Cl09 C02A 1.722(8) . ?
 Cl0A C021 1.750(9) . ?
 Cl0B C04G 1.742(9) . ?
 Cl0C C04E 1.709(10) . ?
 Cl0D C03E 1.739(10) . ?
 Cl0E C04F 1.762(12) . ?
 Cl0G C04S 1.685(10) . ?
 Cl00 C04Y 1.663(13) . ?
 O00K C018 1.235(9) . ?
 O00L C02Q 1.216(11) . ?
 O00M C01Z 1.238(10) . ?
 O00O C034 1.214(10) . ?
 C00Q C00X 1.429(10) . ?
 C00Q C01S 1.422(10) . ?
 C00Q C029 1.423(10) . ?
 C00R C00X 1.372(10) . ?
 C00R C00Z 1.386(9) . ?
 C00S C00V 1.345(10) . ?
 C00S C01A 1.415(9) . ?
 C00T C00W 1.409(10) . ?
 C00T C01J 1.524(11) . ?
 C00T C01K 1.384(10) . ?
 C00U C010 1.398(10) . ?
 C00U C026 1.391(10) . ?
 C00V C017 1.417(10) . ?
 C00V C01C 1.526(9) . ?
 C00W C02I 1.407(10) . ?
 C00X C01F 1.553(10) . ?
 C00Y C011 1.405(10) . ?
 C00Y C01A 1.385(10) . ?
 C00Y C01V 1.524(10) . ?
 C00Z C01K 1.449(10) . ?
 C00Z C020 1.441(11) . ?
 C010 C012 1.410(10) . ?
 C011 C017 1.388(9) . ?
 C012 C01N 1.429(10) . ?
 C013 C018 1.448(11) . ?
 C013 C01D 1.434(10) . ?
 C013 C01O 1.395(9) . ?
 C014 C01X 1.401(10) . ?
 C014 C02C 1.424(10) . ?
 C016 C01G 1.382(10) . ?
 C016 C01O 1.402(10) . ?
 C017 C02L 1.467(10) . ?
 C018 C02E 1.450(10) . ?
 C019 C01C 1.555(11) . ?
 C019 C02J 1.376(11) . ?
 C019 C03C 1.394(12) . ?
 C01A C027 1.449(10) . ?
 C01B C01F 1.520(11) . ?
 C01B C02X 1.378(10) . ?
 C01B C041 1.392(12) . ?
 C01C C01N 1.498(11) . ?
 C01C C01T 1.522(11) . ?
 C01D C01L 1.469(11) . ?
 C01D C025 1.382(11) . ?
 C01F C022 1.552(11) . ?
 C01F C02O 1.538(11) . ?
 C01G C02I 1.372(10) . ?
 C01H C01J 1.517(12) . ?
 C01H C033 1.385(12) . ?
 C01H C035 1.367(12) . ?
 C01I C028 1.380(12) . ?
 C01I C02R 1.440(12) . ?
 C01I C03Z 1.525(11) . ?
 C01J C020 1.535(10) . ?
 C01J C024 1.540(11) . ?
 C01L C02B 1.376(10) . ?
 C01L C02E 1.448(12) . ?
 C01M C01Y 1.387(11) . ?
 C01M C039 1.356(11) . ?
 C01N C02L 1.381(9) . ?
 C01Q C02D 1.532(13) . ?
 C01Q C02G 1.432(12) . ?
 C01Q C03Q 1.370(14) . ?
 C01R C024 1.382(10) . ?
 C01R C03J 1.381(12) . ?
 C01S C022 1.382(10) . ?
 C01T C02N 1.402(10) . ?
 C01T C03A 1.389(11) . ?
 C01U C01W 1.388(11) . ?
 C01U C01Z 1.447(12) . ?
 C01U C03K 1.456(12) . ?
 C01V C01X 1.535(11) . ?
 C01V C01Y 1.518(11) . ?
 C01V C02F 1.535(11) . ?
 C01W C02V 1.422(11) . ?
 C01X C027 1.370(10) . ?
 C01Y C03O 1.396(11) . ?
 C01Z C03P 1.458(12) . ?
 C020 C029 1.371(10) . ?
 C021 C02A 1.366(12) . ?
 C021 C02W 1.396(11) . ?
 C022 C02Y 1.410(10) . ?
 C023 C02N 1.375(11) . ?
 C023 C030 1.375(12) . ?
 C024 C03Y 1.362(12) . ?
 C025 C03M 1.431(12) . ?
 C025 C04C 1.414(12) . ?
 C026 C02H 1.405(10) . ?
 C028 C02S 1.353(11) . ?
 C02A C02B 1.409(11) . ?
 C02C C02P 1.386(10) . ?
 C02D C02Z 1.390(14) . ?
 C02D C03G 1.415(12) . ?
 C02E C02W 1.362(11) . ?
 C02F C03T 1.384(12) . ?
 C02F C03X 1.407(11) . ?
 C02G C02H 1.386(10) . ?
 C02G C02Q 1.470(13) . ?
 C02J C03N 1.412(12) . ?
 C02K C030 1.399(11) . ?
 C02K C03A 1.388(11) . ?
 C02M C03B 1.399(11) . ?
 C02M C03R 1.391(11) . ?
 C02O C02S 1.375(11) . ?
 C02O C031 1.383(12) . ?
 C02P C02V 1.403(11) . ?
 C02Q C02Z 1.480(12) . ?
 C02R C031 1.382(11) . ?
 C02T C02U 1.478(12) . ?
 C02T C034 1.408(12) . ?
 C02T C03F 1.376(11) . ?
 C02U C037 1.436(13) . ?
 C02U C049 1.390(13) . ?
 C02X C048 1.383(12) . ?
 C02Y C03R 1.356(11) . ?
 C02Z C042 1.386(13) . ?
 C030 C04J 1.516(12) . ?
 C032 C034 1.502(12) . ?
 C032 C037 1.395(12) . ?
 C032 C04B 1.339(12) . ?
 C033 C03W 1.380(13) . ?
 C035 C045 1.346(13) . ?
 C036 C03K 1.554(13) . ?
 C036 C03P 1.338(12) . ?
 C036 C04D 1.419(13) . ?
 C037 C04A 1.440(12) . ?
 C039 C03D 1.386(12) . ?
 C03B C03F 1.443(11) . ?
 C03C C047 1.370(13) . ?
 C03D C03S 1.390(13) . ?
 C03D C04Q 1.538(13) . ?
 C03E C03G 1.380(17) . ?
 C03E C04F 1.403(17) . ?
 N03H C04I 1.186(13) . ?
 C03I N03L 1.167(14) . ?
 C03I C03V 1.462(16) . ?
 C03J C04K 1.397(13) . ?
 C03K C03V 1.326(12) . ?
 C03M N03U 1.130(11) . ?
 C03N C04R 1.401(14) . ?
 C03O C03S 1.394(12) . ?
 C03P C04L 1.371(13) . ?
 C03Q C04I 1.416(15) . ?
 C03Q C051 1.449(14) . ?
 C03T C053 1.358(14) . ?
 C03V C054 1.423(14) . ?
 C03W C046 1.444(15) . ?
 C03X C04W 1.345(13) . ?
 C03Y C04V 1.419(13) . ?
 C03Z C04N 1.524(12) . ?
 C040 N044 1.150(13) . ?
 C040 C049 1.419(15) . ?
 C041 C052 1.389(13) . ?
 C042 C04F 1.343(14) . ?
 N043 C04C 1.139(11) . ?
 C045 C046 1.356(14) . ?
 C046 C05I 1.526(16) . ?
 C047 C04R 1.369(14) . ?
 C048 C04P 1.337(14) . ?
 C049 C058 1.439(14) . ?
 C04A C04G 1.371(14) . ?
 C04B C04E 1.391(12) . ?
 C04D C04S 1.377(17) . ?
 C04E C04G 1.378(13) . ?
 C04H C04N 1.538(12) . ?
 C04H C04U 1.525(13) . ?
 C04J C04M 1.478(13) . ?
 C04K C04V 1.348(13) . ?
 C04K C05F 1.560(15) . ?
 C04L C04Y 1.376(14) . ?
 C04M C050 1.505(14) . ?
 N04O C051 1.161(13) . ?
 C04P C052 1.394(14) . ?
 C04P C05L 1.560(17) . ?
 C04Q C057 1.460(14) . ?
 C04R C05B 1.490(14) . ?
 C04S C04Y 1.359(16) . ?
 C04T C05N 1.508(17) . ?
 C04T C05P 1.519(17) . ?
 C04U C05C 1.525(15) . ?
 C04W C056 1.381(18) . ?
 N04X C058 1.114(11) . ?
 N04Z C054 1.150(12) . ?
 C050 C059 1.517(16) . ?
 C053 C056 1.404(18) . ?
 C055 C05B 1.562(16) . ?
 C055 C05S 1.488(17) . ?
 C056 C05P 1.563(17) . ?
 C057 C05J 1.516(14) . ?
 C059 C05H 1.527(19) . ?
 C05C C068 1.52(2) . ?
 C05D C05T 1.535(19) . ?
 C05D C064 1.62(2) . ?
 C05E C05N 1.494(19) . ?
 C05E C05W 1.562(15) . ?
 C05F C05O 1.62(2) . ?
 C05H C065 1.525(19) . ?
 C05I C05U 1.56(2) . ?
 C05J C11 1.442(15) . ?
 C05L C4 1.418(16) . ?
 C05O C066 1.492(15) . ?
 C05S C063 1.505(14) . ?
 C05U C067 1.44(2) . ?
 C05W C069 1.377(15) . ?
 C05Y C061 1.512(16) . ?
 C05Z C061 1.470(16) . ?
 C05Z C066 1.498(17) . ?
 C063 C6 1.521(16) . ?
 C064 C067 1.50(2) . ?
 C6 C7 1.556(17) . ?
 C11 C8 1.498(16) . ?
 C4 C0AA 1.574(17) . ?
 C8 C9 1.510(17) . ?
 C0AA C1AA 1.489(17) . ?
 C1AA C2 1.596(17) . ?
 C2 C3 1.557(15) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C00W S01 C016 91.3(3) . . ?
 C027 S02 C02C 88.8(4) . . ?
 C012 S03 C026 90.7(4) . . ?
 C010 S04 C02L 88.7(3) . . ?
 C014 S05 C02V 91.1(4) . . ?
 C01K S06 C02I 89.9(4) . . ?
 C02Y S07 C03B 90.7(4) . . ?
 C01S S08 C03R 89.2(4) . . ?
 C01S C00Q C00X 107.6(6) . . ?
 C01S C00Q C029 132.9(8) . . ?
 C029 C00Q C00X 119.5(7) . . ?
 C00X C00R C00Z 119.2(7) . . ?
 C00V C00S C01A 117.7(7) . . ?
 C00W C00T C01J 137.0(6) . . ?
 C01K C00T C00W 111.9(7) . . ?
 C01K C00T C01J 111.0(6) . . ?
 C026 C00U C010 113.4(7) . . ?
 C00S C00V C017 120.9(6) . . ?
 C00S C00V C01C 127.4(7) . . ?
 C017 C00V C01C 111.7(6) . . ?
 C00T C00W S01 136.5(6) . . ?
 C00T C00W C02I 112.4(6) . . ?
 C02I C00W S01 111.1(6) . . ?
 C00Q C00X C01F 110.2(6) . . ?
 C00R C00X C00Q 121.2(7) . . ?
 C00R C00X C01F 128.6(6) . . ?
 C011 C00Y C01V 125.9(7) . . ?
 C01A C00Y C011 120.5(6) . . ?
 C01A C00Y C01V 113.5(6) . . ?
 C00R C00Z C01K 132.5(7) . . ?
 C00R C00Z C020 120.7(7) . . ?
 C020 C00Z C01K 106.8(6) . . ?
 C00U C010 S04 135.3(6) . . ?
 C00U C010 C012 111.3(7) . . ?
 C012 C010 S04 113.4(5) . . ?
 C017 C011 C00Y 116.7(7) . . ?
 C010 C012 S03 113.3(6) . . ?
 C010 C012 C01N 112.2(6) . . ?
 C01N C012 S03 134.4(6) . . ?
 C01D C013 C018 107.9(6) . . ?
 C01O C013 C018 125.6(7) . . ?
 C01O C013 C01D 126.5(7) . . ?
 C01X C014 S05 136.6(6) . . ?
 C01X C014 C02C 111.6(6) . . ?
 C02C C014 S05 111.9(5) . . ?
 C01G C016 S01 110.9(6) . . ?
 C01G C016 C01O 121.0(7) . . ?
 C01O C016 S01 128.0(6) . . ?
 C00V C017 C02L 106.0(6) . . ?
 C011 C017 C00V 122.2(7) . . ?
 C011 C017 C02L 131.8(7) . . ?
 O00K C018 C013 126.5(7) . . ?
 O00K C018 C02E 124.2(8) . . ?
 C013 C018 C02E 109.1(7) . . ?
 C02J C019 C01C 120.9(8) . . ?
 C02J C019 C03C 117.9(8) . . ?
 C03C C019 C01C 120.9(8) . . ?
 C00S C01A C027 131.4(7) . . ?
 C00Y C01A C00S 122.0(7) . . ?
 C00Y C01A C027 106.6(6) . . ?
 C02X C01B C01F 121.1(7) . . ?
 C02X C01B C041 117.3(8) . . ?
 C041 C01B C01F 121.6(7) . . ?
 C00V C01C C019 107.4(6) . . ?
 C01N C01C C00V 100.6(6) . . ?
 C01N C01C C019 112.0(6) . . ?
 C01N C01C C01T 108.3(6) . . ?
 C01T C01C C00V 114.7(6) . . ?
 C01T C01C C019 113.2(6) . . ?
 C013 C01D C01L 107.8(7) . . ?
 C025 C01D C013 128.8(7) . . ?
 C025 C01D C01L 123.4(7) . . ?
 C01B C01F C00X 114.3(6) . . ?
 C01B C01F C022 105.3(6) . . ?
 C01B C01F C02O 113.6(6) . . ?
 C022 C01F C00X 99.8(6) . . ?
 C02O C01F C00X 109.0(6) . . ?
 C02O C01F C022 114.0(7) . . ?
 C02I C01G C016 112.6(7) . . ?
 C033 C01H C01J 120.1(8) . . ?
 C035 C01H C01J 123.3(8) . . ?
 C035 C01H C033 116.5(9) . . ?
 C028 C01I C02R 118.5(8) . . ?
 C028 C01I C03Z 122.0(9) . . ?
 C02R C01I C03Z 119.2(9) . . ?
 C00T C01J C020 100.8(6) . . ?
 C00T C01J C024 108.8(7) . . ?
 C01H C01J C00T 113.3(7) . . ?
 C01H C01J C020 107.9(6) . . ?
 C01H C01J C024 113.2(6) . . ?
 C020 C01J C024 112.2(6) . . ?
 C00T C01K S06 114.2(6) . . ?
 C00T C01K C00Z 110.8(7) . . ?
 C00Z C01K S06 135.1(5) . . ?
 C02B C01L C01D 133.0(9) . . ?
 C02B C01L C02E 118.8(8) . . ?
 C02E C01L C01D 108.2(7) . . ?
 C039 C01M C01Y 122.2(8) . . ?
 C012 C01N C01C 138.8(6) . . ?
 C02L C01N C012 109.2(7) . . ?
 C02L C01N C01C 111.9(6) . . ?
 C013 C01O C016 135.5(7) . . ?
 C02G C01Q C02D 106.5(10) . . ?
 C03Q C01Q C02D 123.8(9) . . ?
 C03Q C01Q C02G 129.6(9) . . ?
 C024 C01R C03J 122.2(9) . . ?
 C00Q C01S S08 135.1(6) . . ?
 C022 C01S S08 112.7(6) . . ?
 C022 C01S C00Q 112.1(7) . . ?
 C02N C01T C01C 118.9(7) . . ?
 C03A C01T C01C 123.2(6) . . ?
 C03A C01T C02N 117.6(7) . . ?
 C01W C01U C01Z 126.7(7) . . ?
 C01W C01U C03K 122.8(9) . . ?
 C01Z C01U C03K 110.5(7) . . ?
 C00Y C01V C01X 98.1(6) . . ?
 C00Y C01V C02F 113.8(6) . . ?
 C01Y C01V C00Y 110.1(6) . . ?
 C01Y C01V C01X 112.9(6) . . ?
 C01Y C01V C02F 112.8(6) . . ?
 C02F C01V C01X 108.3(6) . . ?
 C01U C01W C02V 132.6(8) . . ?
 C014 C01X C01V 137.0(7) . . ?
 C027 C01X C014 111.3(7) . . ?
 C027 C01X C01V 111.8(6) . . ?
 C01M C01Y C01V 124.2(7) . . ?
 C01M C01Y C03O 116.2(8) . . ?
 C03O C01Y C01V 119.6(8) . . ?
 O00M C01Z C01U 127.2(7) . . ?
 O00M C01Z C03P 125.8(9) . . ?
 C01U C01Z C03P 106.9(8) . . ?
 C00Z C020 C01J 110.5(7) . . ?
 C029 C020 C00Z 120.3(6) . . ?
 C029 C020 C01J 129.1(7) . . ?
 C02A C021 Cl0A 119.9(6) . . ?
 C02A C021 C02W 122.7(8) . . ?
 C02W C021 Cl0A 117.4(8) . . ?
 C01S C022 C01F 109.7(6) . . ?
 C01S C022 C02Y 112.3(7) . . ?
 C02Y C022 C01F 137.9(7) . . ?
 C02N C023 C030 122.2(7) . . ?
 C01R C024 C01J 119.8(7) . . ?
 C03Y C024 C01J 122.4(7) . . ?
 C03Y C024 C01R 117.5(8) . . ?
 C01D C025 C03M 124.3(7) . . ?
 C01D C025 C04C 124.0(8) . . ?
 C04C C025 C03M 111.7(8) . . ?
 C00U C026 S03 111.3(5) . . ?
 C00U C026 C02H 120.9(8) . . ?
 C02H C026 S03 127.8(6) . . ?
 C01A C027 S02 134.4(6) . . ?
 C01X C027 S02 115.6(6) . . ?
 C01X C027 C01A 109.9(7) . . ?
 C02S C028 C01I 120.7(8) . . ?
 C020 C029 C00Q 119.0(7) . . ?
 C021 C02A Cl09 121.9(6) . . ?
 C021 C02A C02B 120.1(7) . . ?
 C02B C02A Cl09 117.9(7) . . ?
 C01L C02B C02A 119.2(8) . . ?
 C014 C02C S02 112.7(5) . . ?
 C02P C02C S02 134.3(6) . . ?
 C02P C02C C014 113.0(7) . . ?
 C02Z C02D C01Q 107.6(8) . . ?
 C02Z C02D C03G 122.1(10) . . ?
 C03G C02D C01Q 130.1(11) . . ?
 C01L C02E C018 106.9(7) . . ?
 C02W C02E C018 131.2(9) . . ?
 C02W C02E C01L 121.8(7) . . ?
 C03T C02F C01V 122.5(7) . . ?
 C03T C02F C03X 117.8(8) . . ?
 C03X C02F C01V 119.5(8) . . ?
 C01Q C02G C02Q 109.1(8) . . ?
 C02H C02G C01Q 126.0(9) . . ?
 C02H C02G C02Q 124.8(8) . . ?
 C02G C02H C026 134.1(8) . . ?
 C00W C02I S06 111.7(6) . . ?
 C01G C02I S06 134.2(6) . . ?
 C01G C02I C00W 114.1(7) . . ?
 C019 C02J C03N 120.2(9) . . ?
 C03A C02K C030 120.4(8) . . ?
 C017 C02L S04 133.8(5) . . ?
 C01N C02L S04 116.4(6) . . ?
 C01N C02L C017 109.8(7) . . ?
 C03R C02M C03B 112.3(8) . . ?
 C023 C02N C01T 120.6(8) . . ?
 C02S C02O C01F 120.2(8) . . ?
 C02S C02O C031 118.1(8) . . ?
 C031 C02O C01F 121.6(8) . . ?
 C02C C02P C02V 112.3(7) . . ?
 O00L C02Q C02G 129.8(7) . . ?
 O00L C02Q C02Z 123.7(10) . . ?
 C02G C02Q C02Z 106.5(9) . . ?
 C031 C02R C01I 118.4(9) . . ?
 C028 C02S C02O 122.5(9) . . ?
 C034 C02T C02U 108.3(8) . . ?
 C03F C02T C02U 125.7(9) . . ?
 C03F C02T C034 126.0(8) . . ?
 C037 C02U C02T 107.0(8) . . ?
 C049 C02U C02T 126.6(8) . . ?
 C049 C02U C037 126.4(8) . . ?
 C01W C02V S05 129.7(6) . . ?
 C02P C02V S05 111.7(6) . . ?
 C02P C02V C01W 118.5(8) . . ?
 C02E C02W C021 117.4(9) . . ?
 C01B C02X C048 122.1(8) . . ?
 C022 C02Y S07 134.6(7) . . ?
 C03R C02Y S07 112.9(6) . . ?
 C03R C02Y C022 112.5(7) . . ?
 C02D C02Z C02Q 110.1(9) . . ?
 C042 C02Z C02D 120.7(9) . . ?
 C042 C02Z C02Q 129.2(11) . . ?
 C023 C030 C02K 117.8(8) . . ?
 C023 C030 C04J 120.0(8) . . ?
 C02K C030 C04J 122.1(8) . . ?
 C02R C031 C02O 121.8(8) . . ?
 C037 C032 C034 107.8(8) . . ?
 C04B C032 C034 129.0(9) . . ?
 C04B C032 C037 123.2(9) . . ?
 C01H C033 C03W 121.9(9) . . ?
 O00O C034 C02T 129.1(8) . . ?
 O00O C034 C032 123.7(9) . . ?
 C02T C034 C032 107.1(8) . . ?
 C045 C035 C01H 123.6(10) . . ?
 C03P C036 C03K 110.7(8) . . ?
 C03P C036 C04D 119.7(11) . . ?
 C04D C036 C03K 129.6(11) . . ?
 C032 C037 C02U 109.7(8) . . ?
 C032 C037 C04A 118.6(9) . . ?
 C04A C037 C02U 131.7(10) . . ?
 C01M C039 C03D 122.6(8) . . ?
 C02K C03A C01T 121.4(7) . . ?
 C02M C03B S07 111.1(6) . . ?
 C02M C03B C03F 120.1(8) . . ?
 C03F C03B S07 128.8(7) . . ?
 C047 C03C C019 121.1(9) . . ?
 C039 C03D C03S 116.4(8) . . ?
 C039 C03D C04Q 123.3(9) . . ?
 C03S C03D C04Q 120.4(9) . . ?
 C03G C03E Cl0D 116.9(13) . . ?
 C03G C03E C04F 124.9(9) . . ?
 C04F C03E Cl0D 118.3(11) . . ?
 C02T C03F C03B 133.5(9) . . ?
 C03E C03G C02D 113.6(11) . . ?
 N03L C03I C03V 177.8(12) . . ?
 C01R C03J C04K 119.5(8) . . ?
 C01U C03K C036 101.9(8) . . ?
 C03V C03K C01U 133.4(9) . . ?
 C03V C03K C036 124.7(8) . . ?
 N03U C03M C025 177.9(10) . . ?
 C04R C03N C02J 121.4(9) . . ?
 C01Y C03O C03S 121.5(9) . . ?
 C036 C03P C01Z 110.0(9) . . ?
 C036 C03P C04L 122.5(9) . . ?
 C04L C03P C01Z 127.2(9) . . ?
 C01Q C03Q C04I 122.7(8) . . ?
 C01Q C03Q C051 125.7(9) . . ?
 C04I C03Q C051 111.2(11) . . ?
 C02M C03R S08 133.7(7) . . ?
 C02Y C03R S08 113.2(6) . . ?
 C02Y C03R C02M 113.1(8) . . ?
 C03D C03S C03O 121.1(9) . . ?
 C053 C03T C02F 120.4(10) . . ?
 C03K C03V C03I 122.0(8) . . ?
 C03K C03V C054 124.5(10) . . ?
 C054 C03V C03I 113.5(9) . . ?
 C033 C03W C046 119.0(10) . . ?
 C04W C03X C02F 121.1(10) . . ?
 C024 C03Y C04V 121.1(8) . . ?
 C01I C03Z C04N 112.5(7) . . ?
 N044 C040 C049 176.0(13) . . ?
 C052 C041 C01B 120.0(8) . . ?
 C04F C042 C02Z 119.3(12) . . ?
 C035 C045 C046 121.6(10) . . ?
 C03W C046 C05I 120.5(11) . . ?
 C045 C046 C03W 117.1(10) . . ?
 C045 C046 C05I 122.4(12) . . ?
 C04R C047 C03C 123.0(10) . . ?
 C04P C048 C02X 120.6(9) . . ?
 C02U C049 C040 126.7(9) . . ?
 C02U C049 C058 122.2(9) . . ?
 C040 C049 C058 111.1(9) . . ?
 C04G C04A C037 116.2(10) . . ?
 C032 C04B C04E 119.1(10) . . ?
 N043 C04C C025 177.9(12) . . ?
 C04S C04D C036 118.0(12) . . ?
 C04B C04E Cl0C 119.7(9) . . ?
 C04G C04E Cl0C 121.2(7) . . ?
 C04G C04E C04B 119.1(9) . . ?
 C03E C04F Cl0E 121.9(9) . . ?
 C042 C04F Cl0E 118.8(11) . . ?
 C042 C04F C03E 119.3(11) . . ?
 C04A C04G Cl0B 115.4(8) . . ?
 C04A C04G C04E 123.9(8) . . ?
 C04E C04G Cl0B 120.7(8) . . ?
 C04U C04H C04N 113.0(9) . . ?
 N03H C04I C03Q 176.7(11) . . ?
 C04M C04J C030 115.5(9) . . ?
 C03J C04K C05F 117.5(9) . . ?
 C04V C04K C03J 119.0(9) . . ?
 C04V C04K C05F 123.3(11) . . ?
 C04Y C04L C03P 117.6(11) . . ?
 C04J C04M C050 112.2(8) . . ?
 C03Z C04N C04H 113.4(9) . . ?
 C048 C04P C052 119.3(10) . . ?
 C048 C04P C05L 118.9(10) . . ?
 C052 C04P C05L 121.5(11) . . ?
 C057 C04Q C03D 111.8(9) . . ?
 C03N C04R C05B 119.3(11) . . ?
 C047 C04R C03N 116.3(9) . . ?
 C047 C04R C05B 124.4(11) . . ?
 C04D C04S Cl0G 113.6(12) . . ?
 C04Y C04S Cl0G 126.1(11) . . ?
 C04Y C04S C04D 120.3(10) . . ?
 C05N C04T C05P 114.4(11) . . ?
 C05C C04U C04H 113.0(10) . . ?
 C04K C04V C03Y 120.5(10) . . ?
 C03X C04W C056 121.7(11) . . ?
 C04L C04Y Cl00 119.9(12) . . ?
 C04S C04Y Cl00 117.9(10) . . ?
 C04S C04Y C04L 121.8(11) . . ?
 C04M C050 C059 112.3(9) . . ?
 N04O C051 C03Q 176.8(13) . . ?
 C041 C052 C04P 120.6(10) . . ?
 C03T C053 C056 121.8(12) . . ?
 N04Z C054 C03V 178.5(13) . . ?
 C05S C055 C05B 118.8(12) . . ?
 C04W C056 C053 117.0(11) . . ?
 C04W C056 C05P 124.9(15) . . ?
 C053 C056 C05P 118.0(16) . . ?
 C04Q C057 C05J 115.5(12) . . ?
 N04X C058 C049 176.7(13) . . ?
 C050 C059 C05H 119.0(11) . . ?
 C04R C05B C055 109.9(9) . . ?
 C068 C05C C04U 109.8(14) . . ?
 C05T C05D C064 107.8(16) . . ?
 C05N C05E C05W 114.5(13) . . ?
 C04K C05F C05O 111.3(12) . . ?
 C065 C05H C059 120.8(14) . . ?
 C046 C05I C05U 109.9(13) . . ?
 C11 C05J C057 109.9(14) . . ?
 C4 C05L C04P 119.0(15) . . ?
 C05E C05N C04T 119.1(14) . . ?
 C066 C05O C05F 117.4(17) . . ?
 C04T C05P C056 112.9(11) . . ?
 C055 C05S C063 116.0(13) . . ?
 C067 C05U C05I 121.8(19) . . ?
 C069 C05W C05E 110.5(18) . . ?
 C061 C05Z C066 115.5(18) . . ?
 C05Z C061 C05Y 108.3(17) . . ?
 C05S C063 C6 108.5(13) . . ?
 C067 C064 C05D 116.3(19) . . ?
 C05O C066 C05Z 116.3(19) . . ?
 C05U C067 C064 117(2) . . ?
 C063 C6 C7 105.0(14) . . ?
 C05J C11 C8 115.0(19) . . ?
 C05L C4 C0AA 114.8(19) . . ?
 C11 C8 C9 110(2) . . ?
 C1AA C0AA C4 112.4(19) . . ?
 C0AA C1AA C2 110(2) . . ?
 C3 C2 C1AA 89.7(14) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.160 0.298 0.063 145.4 35.1 ?
 2 0.160 0.702 0.937 145.4 34.7 ?
 3 0.518 0.044 0.295 478.9 133.6 ?
 4 0.482 0.956 0.705 478.9 132.0 ?
 5 0.279 0.383 0.613 19.2 1.8 ?
 6 0.721 0.617 0.387 19.2 1.8 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.376
_oxdiff_exptl_absorpt_empirical_full_min  0.639
