 
data_7
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          '(C12 H16 F6 O19 S2 V6), 0.75(C H2 Cl2), 2(C16 H36 N)'
_chemical_formula_sum
 'C44 H89.50 Cl1.50 F6 N2 O19 S2 V6' 
_chemical_formula_weight          1496.61

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 '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'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'V'  'V'   0.3005   0.5294
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.357(3)
_cell_length_b                    15.425(3)
_cell_length_c                    15.865(3)
_cell_angle_alpha                 87.435(3)
_cell_angle_beta                  82.492(3)
_cell_angle_gamma                 73.740(3)
_cell_volume                      3110.8(11)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     7007
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       28.56
_cell_measurement_theta_min       2.18
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             orange
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.598          
_exptl_crystal_F_000              1547
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.17
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     1.081
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_T_max   0.7459
_exptl_absorpt_correction_T_min   0.6589
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1099 before and 0.0435 after correction. The Ratio of minimum to maximum transmission is 0.8834. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'microfocus sealed X-ray tube'
_diffrn_measurement_device_type   'Bruker SMART APEX2 area detector'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  7.9
_diffrn_reflns_number             47109
_diffrn_reflns_av_unetI/netI      0.0546
_diffrn_reflns_av_R_equivalents   0.0438
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.295
_diffrn_reflns_theta_max          29.562
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              17182
_reflns_number_gt                 12152
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
 
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_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_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0953P)²+3.7882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          17182
_refine_ls_number_parameters      788
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0885
_refine_ls_R_factor_gt            0.0604
_refine_ls_wR_factor_ref          0.1880
_refine_ls_wR_factor_gt           0.1657
_refine_ls_goodness_of_fit_ref    1.033
_refine_ls_restrained_S_all       1.033
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C0 C 0.9061(8) 0.583(2) 0.5969(10) 0.047(4) Uani 0.58(6) 1 d . . P A 2
C1 C 0.9057(9) 0.627(3) 0.6093(10) 0.038(6) Uani 0.42(6) 1 d . . P A 1
C01G C 0.5583(3) 0.5851(3) 0.7702(2) 0.0314(8) Uani 1 1 d . . . . .
H0BA H 0.5329 0.6485 0.7554 0.038 Uiso 1 1 calc R U . . .
H H 0.5540 0.5500 0.7222 0.038 Uiso 1 1 calc R U . . .
C01J C 0.7165(3) 0.4634(3) 0.8047(2) 0.0307(8) Uani 1 1 d . . . . .
H1BA H 0.7124 0.4293 0.7559 0.037 Uiso 1 1 calc R U . . .
HA H 0.7900 0.4505 0.8129 0.037 Uiso 1 1 calc R U . . .
C01K C 0.6736(3) 0.5644(3) 0.7862(2) 0.0314(8) Uani 1 1 d . . . . .
C01M C 0.7321(3) 0.5896(3) 0.7020(3) 0.0356(8) Uani 1 1 d . . . . .
H2BA H 0.7017 0.6529 0.6891 0.043 Uiso 1 1 calc R U . . .
HB H 0.7226 0.5543 0.6562 0.043 Uiso 1 1 calc R U . . .
C01N C 0.6832(3) 0.6211(3) 0.8599(2) 0.0318(8) Uani 1 1 d . . . . .
H3BA H 0.7566 0.6087 0.8681 0.038 Uiso 1 1 calc R U . . .
HC H 0.6577 0.6847 0.8457 0.038 Uiso 1 1 calc R U . . .
F0 F 1.0071(7) 0.5813(18) 0.5850(8) 0.055(3) Uani 0.58(6) 1 d . . P A 2
F1 F 0.8494(5) 0.6629(7) 0.5695(5) 0.054(3) Uani 0.53(2) 1 d . . P A 2
F2 F 0.8906(6) 0.5208(8) 0.5474(5) 0.063(2) Uani 0.53(2) 1 d . . P A 2
F3 F 0.8866(7) 0.5830(13) 0.5439(5) 0.077(6) Uani 0.47(2) 1 d . . P A 1
F4 F 0.8557(6) 0.7125(9) 0.6039(8) 0.067(4) Uani 0.47(2) 1 d . . P A 1
F5 F 1.0092(10) 0.623(3) 0.5974(13) 0.061(6) Uani 0.42(6) 1 d . . P A 1
O00B O 0.5000 0.5000 1.0000 0.0245(7) Uani 1 2 d S . P . .
O00C O 0.62456(19) 0.60196(17) 0.93688(16) 0.0284(5) Uani 1 1 d . . . . .
O00E O 0.66031(19) 0.43454(17) 0.87814(15) 0.0278(5) Uani 1 1 d . . . . .
O00G O 0.49174(18) 0.56520(17) 0.84225(15) 0.0277(5) Uani 1 1 d . . . . .
O00I O 0.66864(19) 0.37244(17) 1.03960(16) 0.0302(5) Uani 1 1 d . . . . .
O00K O 0.3694(2) 0.45900(18) 0.90589(16) 0.0303(5) Uani 1 1 d . . . . .
O00M O 0.5400(2) 0.33245(17) 0.94268(16) 0.0305(5) Uani 1 1 d . . . . .
O00Q O 0.5222(2) 0.39819(18) 0.78017(16) 0.0331(6) Uani 1 1 d . . . . .
O00R O 0.7984(2) 0.46799(19) 0.97440(17) 0.0347(6) Uani 1 1 d . . . . .
O00S O 0.5433(2) 0.26286(18) 1.09986(17) 0.0348(6) Uani 1 1 d . . . . .
S008 S 0.87311(8) 0.56940(9) 0.70786(7) 0.0491(3) Uani 1 1 d . . . . .
V002 V 0.50463(5) 0.43791(4) 0.87498(4) 0.02666(14) Uani 1 1 d . . . . .
V003 V 0.53074(5) 0.35777(4) 1.05056(4) 0.02702(14) Uani 1 1 d . . . . .
V006 V 0.67550(4) 0.47490(4) 0.99124(4) 0.02645(14) Uani 1 1 d . . . . .
C01D C 0.4540(3) 0.9316(2) 0.7382(2) 0.0294(7) Uani 1 1 d . . . . .
H4BA H 0.4398 0.9763 0.7825 0.035 Uiso 1 1 calc R U . . .
HD H 0.4970 0.8753 0.7592 0.035 Uiso 1 1 calc R U . . .
C01H C 0.2936(3) 0.8829(3) 0.7992(2) 0.0337(8) Uani 1 1 d . . . . .
H5BA H 0.3254 0.8183 0.8035 0.040 Uiso 1 1 calc R U . . .
HE H 0.2211 0.8914 0.7898 0.040 Uiso 1 1 calc R U . . .
C01L C 0.2780(3) 1.0063(2) 0.6876(2) 0.0294(7) Uani 1 1 d . . . . .
H6BA H 0.2121 0.9960 0.6778 0.035 Uiso 1 1 calc R U . . .
HF H 0.2628 1.0519 0.7311 0.035 Uiso 1 1 calc R U . . .
C018 C 0.3715(3) 0.8448(2) 0.6509(2) 0.0302(7) Uani 1 1 d . . . . .
H7BA H 0.4141 0.7885 0.6722 0.036 Uiso 1 1 calc R U . . .
HG H 0.3051 0.8355 0.6410 0.036 Uiso 1 1 calc R U . . .
C019 C 0.3503(3) 0.9182(2) 0.7191(2) 0.0294(7) Uani 1 1 d . . . . .
C020 C 0.1755(4) 1.0209(3) 0.9123(3) 0.0516(12) Uani 1 1 d . . . . .
F00W F 0.1480(3) 1.0429(2) 0.99420(18) 0.0701(9) Uani 1 1 d . . . . .
F00Y F 0.0951(3) 1.0012(3) 0.8850(2) 0.0861(12) Uani 1 1 d . . . . .
F00Z F 0.1823(3) 1.0986(2) 0.8719(2) 0.0915(14) Uani 1 1 d . . . . .
O00A O 0.4236(2) 0.86759(16) 0.57248(15) 0.0276(5) Uani 1 1 d . . . . .
O00D O 0.5000 1.0000 0.5000 0.0257(7) Uani 1 2 d S . P . .
O00F O 0.3983(2) 1.17171(15) 0.53838(16) 0.0289(5) Uani 1 1 d . . . . .
O00H O 0.3249(2) 1.03867(15) 0.61047(15) 0.0265(5) Uani 1 1 d . . . . .
O00J O 0.4088(2) 1.13504(16) 0.70583(16) 0.0311(6) Uani 1 1 d . . . . .
O00L O 0.3138(2) 1.07790(16) 0.44496(16) 0.0296(5) Uani 1 1 d . . . . .
O00N O 0.3893(2) 1.21533(17) 0.37294(16) 0.0324(6) Uani 1 1 d . . . . .
O00O O 0.2323(2) 0.94690(17) 0.51478(16) 0.0322(6) Uani 1 1 d . . . . .
O00P O 0.5849(2) 1.09444(16) 0.59296(16) 0.0294(5) Uani 1 1 d . . . . .
O009 O 0.5107(2) 0.96063(15) 0.66453(15) 0.0269(5) Uani 1 1 d . . . . .
S007 S 0.29291(8) 0.93218(7) 0.90129(6) 0.0391(2) Uani 1 1 d . . . . .
V001 V 0.45286(5) 1.08401(4) 0.61645(4) 0.02784(14) Uani 1 1 d . . . . .
V004 V 0.34241(5) 0.97230(4) 0.50216(4) 0.02808(14) Uani 1 1 d . . . . .
V005 V 0.42645(5) 1.12841(4) 0.43195(4) 0.02818(14) Uani 1 1 d . . . . .
Cl0A Cl 1.0151(2) 0.95203(18) 0.6775(3) 0.1402(16) Uani 0.75 1 d . . P . .
Cl1 Cl 1.0144(2) 0.7878(2) 0.59458(18) 0.1025(8) Uani 0.75 1 d . . P . .
C01A C 0.4334(3) 0.1716(3) 0.9106(2) 0.0319(8) Uani 1 1 d . . . . .
H01A H 0.4185 0.2369 0.9094 0.038 Uiso 1 1 calc R U . . .
H01B H 0.4000 0.1542 0.8659 0.038 Uiso 1 1 calc R U . . .
C01E C 0.5984(3) 0.1617(2) 0.8096(2) 0.0278(7) Uani 1 1 d . . . . .
H01C H 0.5710 0.1392 0.7640 0.033 Uiso 1 1 calc R U . . .
H01D H 0.5744 0.2272 0.8076 0.033 Uiso 1 1 calc R U . . .
C01O C 0.7605(3) 0.1858(3) 0.8516(2) 0.0357(8) Uani 1 1 d . . . . .
H01E H 0.7261 0.2496 0.8450 0.043 Uiso 1 1 calc R U . . .
H01F H 0.7417 0.1690 0.9099 0.043 Uiso 1 1 calc R U . . .
C01P C 0.7558(3) 0.2590(3) 0.5775(2) 0.0328(8) Uani 1 1 d . . . . .
H01G H 0.8230 0.2171 0.5579 0.039 Uiso 1 1 calc R U . . .
H01H H 0.7021 0.2433 0.5506 0.039 Uiso 1 1 calc R U . . .
C01T C 0.3877(3) 0.1419(3) 0.9957(3) 0.0405(9) Uani 1 1 d . . . . .
H01I H 0.4002 0.0775 0.9964 0.061 Uiso 1 1 calc R U . . .
H01J H 0.3135 0.1703 1.0046 0.061 Uiso 1 1 calc R U . . .
H01K H 0.4206 0.1590 1.0401 0.061 Uiso 1 1 calc R U . . .
C01U C 0.5519(3) 0.1296(3) 0.8939(3) 0.0356(9) Uani 1 1 d . . . . .
H01L H 0.5850 0.1454 0.9396 0.043 Uiso 1 1 calc R U . . .
H01M H 0.5667 0.0643 0.8934 0.043 Uiso 1 1 calc R U . . .
C01V C 0.7614(3) 0.0320(3) 0.8097(3) 0.0428(10) Uani 1 1 d . . . . .
H01N H 0.8376 0.0170 0.8010 0.051 Uiso 1 1 calc R U . . .
H01O H 0.7406 0.0195 0.8689 0.051 Uiso 1 1 calc R U . . .
C01Z C 0.7583(3) 0.3540(3) 0.5510(3) 0.0405(9) Uani 1 1 d . . . . .
H01P H 0.7712 0.3576 0.4901 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.8134 0.3690 0.5755 0.061 Uiso 1 1 calc R U . . .
H01R H 0.6921 0.3958 0.5705 0.061 Uiso 1 1 calc R U . . .
C02B C 0.8351(6) -0.1688(7) 0.8051(4) 0.100(3) Uani 1 1 d . . . . .
H02A H 0.8862 -0.1689 0.7564 0.151 Uiso 1 1 calc R U . . .
H02B H 0.8392 -0.2298 0.8229 0.151 Uiso 1 1 calc R U . . .
H02C H 0.8491 -0.1366 0.8505 0.151 Uiso 1 1 calc R U . . .
C013 C 0.7328(3) 0.2495(3) 0.6742(2) 0.0310(7) Uani 1 1 d . . . . .
H01S H 0.7781 0.2755 0.7018 0.037 Uiso 1 1 calc R U . . .
H01T H 0.6605 0.2822 0.6928 0.037 Uiso 1 1 calc R U . . .
C017 C 0.7512(3) 0.1508(2) 0.6996(2) 0.0305(7) Uani 1 1 d . . . . .
H01U H 0.8255 0.1206 0.6865 0.037 Uiso 1 1 calc R U . . .
H01V H 0.7136 0.1236 0.6649 0.037 Uiso 1 1 calc R U . . .
C021 C 0.9136(3) 0.2325(4) 0.8938(3) 0.0501(11) Uani 1 1 d . . . . .
H02D H 0.9868 0.2292 0.8756 0.060 Uiso 1 1 calc R U . . .
H02E H 0.8727 0.2946 0.8866 0.060 Uiso 1 1 calc R U . . .
C022 C 0.8787(3) 0.1720(4) 0.8368(3) 0.0500(12) Uani 1 1 d . . . . .
H02F H 0.8992 0.1851 0.7777 0.060 Uiso 1 1 calc R U . . .
H02G H 0.9142 0.1093 0.8480 0.060 Uiso 1 1 calc R U . . .
C023 C 0.7266(4) -0.0289(3) 0.7548(4) 0.0551(13) Uani 1 1 d . . . . .
H02H H 0.7668 -0.0308 0.6990 0.066 Uiso 1 1 calc R U . . .
H02I H 0.6536 -0.0004 0.7477 0.066 Uiso 1 1 calc R U . . .
C027 C 0.9014(4) 0.2074(4) 0.9864(3) 0.0498(11) Uani 1 1 d . . . . .
H02J H 0.9322 0.1437 0.9931 0.075 Uiso 1 1 calc R U . . .
H02K H 0.8281 0.2224 1.0079 0.075 Uiso 1 1 calc R U . . .
H02L H 0.9361 0.2401 1.0174 0.075 Uiso 1 1 calc R U . . .
C029 C 0.7355(5) -0.1270(4) 0.7838(4) 0.0687(16) Uani 1 1 d . . . . .
H02M H 0.6838 -0.1276 0.8327 0.082 Uiso 1 1 calc R U . . .
H02N H 0.7210 -0.1601 0.7384 0.082 Uiso 1 1 calc R U . . .
N00X N 0.7176(2) 0.1330(2) 0.79300(19) 0.0302(6) Uani 1 1 d . . . . .
C01B C 1.2792(3) 0.5489(2) 0.7341(2) 0.0301(7) Uani 1 1 d . . . . .
H01W H 1.3447 0.5306 0.6965 0.036 Uiso 1 1 calc R U . . .
H01X H 1.2934 0.5283 0.7911 0.036 Uiso 1 1 calc R U . . .
C01C C 1.1390(3) 0.3993(3) 0.8638(2) 0.0312(8) Uani 1 1 d . . . . .
H01Y H 1.0778 0.3930 0.8405 0.037 Uiso 1 1 calc R U . . .
HH H 1.1280 0.4626 0.8761 0.037 Uiso 1 1 calc R U . . .
C01F C 1.1466(3) 0.3754(2) 0.6694(2) 0.0288(7) Uani 1 1 d . . . . .
H01Z H 1.0790 0.4058 0.7000 0.035 Uiso 1 1 calc R U . . .
HI H 1.1472 0.3983 0.6114 0.035 Uiso 1 1 calc R U . . .
C01I C 1.1546(3) 0.3426(3) 0.9456(2) 0.0342(8) Uani 1 1 d . . . . .
H01 H 1.1600 0.2804 0.9332 0.041 Uiso 1 1 calc R U . . .
HJ H 1.2202 0.3442 0.9645 0.041 Uiso 1 1 calc R U . . .
C01Q C 1.1544(3) 0.2760(3) 0.6672(3) 0.0347(8) Uani 1 1 d . . . . .
H0AA H 1.1594 0.2500 0.7238 0.042 Uiso 1 1 calc R U . . .
HK H 1.2168 0.2448 0.6302 0.042 Uiso 1 1 calc R U . . .
C01R C 1.5047(3) 0.3796(3) 0.4485(2) 0.0367(8) Uani 1 1 d . . . . .
H1AA H 1.4713 0.3505 0.4128 0.055 Uiso 1 1 calc R U . . .
HL H 1.5795 0.3593 0.4339 0.055 Uiso 1 1 calc R U . . .
HM H 1.4810 0.4438 0.4405 0.055 Uiso 1 1 calc R U . . .
C01S C 1.2374(3) 0.6513(3) 0.7329(3) 0.0380(9) Uani 1 1 d . . . . .
H2AA H 1.2931 0.6773 0.7428 0.046 Uiso 1 1 calc R U . . .
HN H 1.2178 0.6708 0.6769 0.046 Uiso 1 1 calc R U . . .
C01W C 1.0550(3) 0.2655(3) 0.6335(3) 0.0395(9) Uani 1 1 d . . . . .
H3AA H 0.9933 0.2955 0.6716 0.047 Uiso 1 1 calc R U . . .
HO H 1.0490 0.2943 0.5780 0.047 Uiso 1 1 calc R U . . .
C01X C 1.0660(3) 0.3753(3) 1.0171(3) 0.0405(9) Uani 1 1 d . . . . .
H4AA H 0.9999 0.3802 0.9970 0.061 Uiso 1 1 calc R U . . .
HP H 1.0670 0.4334 1.0358 0.061 Uiso 1 1 calc R U . . .
HQ H 1.0752 0.3331 1.0637 0.061 Uiso 1 1 calc R U . . .
C011 C 1.3398(3) 0.3614(2) 0.6623(2) 0.0252(7) Uani 1 1 d . . . . .
H5AA H 1.3904 0.3774 0.6928 0.030 Uiso 1 1 calc R U . . .
HR H 1.3542 0.2962 0.6650 0.030 Uiso 1 1 calc R U . . .
C012 C 1.3586(3) 0.3889(2) 0.5699(2) 0.0280(7) Uani 1 1 d . . . . .
H6AA H 1.3341 0.4540 0.5639 0.034 Uiso 1 1 calc R U . . .
HS H 1.3207 0.3619 0.5354 0.034 Uiso 1 1 calc R U . . .
C014 C 1.2366(3) 0.3664(2) 0.8001(2) 0.0260(7) Uani 1 1 d . . . . .
H7AA H 1.2542 0.3010 0.7985 0.031 Uiso 1 1 calc R U . . .
HT H 1.2942 0.3819 0.8214 0.031 Uiso 1 1 calc R U . . .
C015 C 1.4765(3) 0.3561(2) 0.5410(2) 0.0289(7) Uani 1 1 d . . . . .
H8AA H 1.5133 0.3831 0.5765 0.035 Uiso 1 1 calc R U . . .
HU H 1.5001 0.2911 0.5486 0.035 Uiso 1 1 calc R U . . .
C016 C 1.2004(3) 0.5052(2) 0.7058(2) 0.0261(7) Uani 1 1 d . . . . .
H9AA H 1.1893 0.5245 0.6479 0.031 Uiso 1 1 calc R U . . .
HV H 1.1339 0.5278 0.7413 0.031 Uiso 1 1 calc R U . . .
C025 C 1.1431(4) 0.6872(3) 0.7989(3) 0.0510(11) Uani 1 1 d . . . . .
H02O H 1.0834 0.6716 0.7832 0.077 Uiso 1 1 calc R U . . .
H02P H 1.1278 0.7517 0.8018 0.077 Uiso 1 1 calc R U . . .
H02Q H 1.1585 0.6611 0.8534 0.077 Uiso 1 1 calc R U . . .
C026 C 1.0591(3) 0.1669(3) 0.6264(3) 0.0436(10) Uani 1 1 d . . . . .
H02R H 1.1211 0.1367 0.5898 0.065 Uiso 1 1 calc R U . . .
H02S H 0.9980 0.1624 0.6030 0.065 Uiso 1 1 calc R U . . .
H02T H 1.0608 0.1392 0.6818 0.065 Uiso 1 1 calc R U . . .
N00U N 1.2309(2) 0.40202(19) 0.70908(18) 0.0239(6) Uani 1 1 d . . . . .
C0AA C 0.9756(6) 0.9061(4) 0.5723(4) 0.058(2) Uani 0.75 1 d . . P . .
H0AB H 0.9008 0.9283 0.5684 0.070 Uiso 0.75 1 calc R U P . .
H0AC H 1.0146 0.9215 0.5206 0.070 Uiso 0.75 1 calc R U P . .
 
 
_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
C0 F0 1.333(14) . ?
C0 F2 1.34(3) . ?
C0 F1 1.35(2) . ?
C0 S008 1.774(14) . ?
C1 F4 1.31(4) . ?
C1 F3 1.35(3) . ?
C1 F5 1.354(17) . ?
C1 S008 1.825(18) . ?
C01G O00G 1.430(4) . ?
C01G C01K 1.536(5) . ?
C01G H0BA 0.9700 . ?
C01G H 0.9700 . ?
C01J O00E 1.425(4) . ?
C01J C01K 1.531(5) . ?
C01J H1BA 0.9700 . ?
C01J HA 0.9700 . ?
C01K C01N 1.530(5) . ?
C01K C01M 1.549(5) . ?
C01M S008 1.835(4) . ?
C01M H2BA 0.9700 . ?
C01M HB 0.9700 . ?
C01N O00C 1.429(4) . ?
C01N H3BA 0.9700 . ?
C01N HC 0.9700 . ?
O00B V002 2.2270(7) . ?
O00B V002 2.2270(7) 2_667 ?
O00B V003 2.2471(7) 2_667 ?
O00B V003 2.2471(7) . ?
O00B V006 2.2528(7) 2_667 ?
O00B V006 2.2528(7) . ?
O00C V003 1.977(2) 2_667 ?
O00C V006 2.074(3) . ?
O00E V006 1.978(2) . ?
O00E V002 2.073(3) . ?
O00G V002 1.974(3) . ?
O00G V003 2.059(2) 2_667 ?
O00I V006 1.746(3) . ?
O00I V003 1.903(3) . ?
O00K V002 1.750(3) . ?
O00K V006 1.901(3) 2_667 ?
O00M V003 1.753(3) . ?
O00M V002 1.889(3) . ?
O00Q V002 1.613(3) . ?
O00R V006 1.603(3) . ?
O00S V003 1.605(3) . ?
V002 V003 3.0188(10) . ?
V002 V006 3.0348(9) 2_667 ?
V003 O00C 1.977(3) 2_667 ?
V003 O00G 2.060(2) 2_667 ?
V003 V006 3.0360(10) . ?
V006 O00K 1.901(3) 2_667 ?
V006 V002 3.0349(9) 2_667 ?
C01D O009 1.432(4) . ?
C01D C019 1.525(5) . ?
C01D H4BA 0.9700 . ?
C01D HD 0.9700 . ?
C01H C019 1.550(5) . ?
C01H S007 1.818(4) . ?
C01H H5BA 0.9700 . ?
C01H HE 0.9700 . ?
C01L O00H 1.435(4) . ?
C01L C019 1.537(5) . ?
C01L H6BA 0.9700 . ?
C01L HF 0.9700 . ?
C018 O00A 1.424(4) . ?
C018 C019 1.543(5) . ?
C018 H7BA 0.9700 . ?
C018 HG 0.9700 . ?
C020 F00Y 1.323(7) . ?
C020 F00W 1.335(5) . ?
C020 F00Z 1.354(6) . ?
C020 S007 1.763(5) . ?
O00A V005 2.013(3) 2_676 ?
O00A V004 2.050(3) . ?
O00D V001 2.2229(7) 2_676 ?
O00D V001 2.2230(7) . ?
O00D V005 2.2472(7) . ?
O00D V005 2.2472(7) 2_676 ?
O00D V004 2.2578(8) 2_676 ?
O00D V004 2.2578(8) . ?
O00F V005 1.798(3) . ?
O00F V001 1.852(3) . ?
O00H V004 1.993(2) . ?
O00H V001 2.033(3) . ?
O00J V001 1.612(2) . ?
O00L V004 1.798(3) . ?
O00L V005 1.864(3) . ?
O00N V005 1.599(3) . ?
O00O V004 1.611(3) . ?
O00P V001 1.804(3) . ?
O00P V004 1.864(2) 2_676 ?
O009 V001 2.000(2) . ?
O009 V005 2.035(2) 2_676 ?
V001 V005 3.0192(10) . ?
V001 V004 3.0404(10) 2_676 ?
V004 O00P 1.865(2) 2_676 ?
V004 V001 3.0404(10) 2_676 ?
V004 V005 3.0407(10) . ?
V005 O00A 2.013(3) 2_676 ?
V005 O009 2.035(2) 2_676 ?
Cl0A C0AA 2.029(8) . ?
Cl1 C0AA 1.784(7) . ?
C01A C01T 1.513(5) . ?
C01A C01U 1.526(5) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
C01E N00X 1.519(4) . ?
C01E C01U 1.522(5) . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01O C022 1.521(5) . ?
C01O N00X 1.526(5) . ?
C01O H01E 0.9700 . ?
C01O H01F 0.9700 . ?
C01P C01Z 1.515(5) . ?
C01P C013 1.533(5) . ?
C01P H01G 0.9700 . ?
C01P H01H 0.9700 . ?
C01T H01I 0.9600 . ?
C01T H01J 0.9600 . ?
C01T H01K 0.9600 . ?
C01U H01L 0.9700 . ?
C01U H01M 0.9700 . ?
C01V C023 1.512(7) . ?
C01V N00X 1.526(5) . ?
C01V H01N 0.9700 . ?
C01V H01O 0.9700 . ?
C01Z H01P 0.9600 . ?
C01Z H01Q 0.9600 . ?
C01Z H01R 0.9600 . ?
C02B C029 1.385(9) . ?
C02B H02A 0.9600 . ?
C02B H02B 0.9600 . ?
C02B H02C 0.9600 . ?
C013 C017 1.517(5) . ?
C013 H01S 0.9700 . ?
C013 H01T 0.9700 . ?
C017 N00X 1.528(5) . ?
C017 H01U 0.9700 . ?
C017 H01V 0.9700 . ?
C021 C027 1.503(7) . ?
C021 C022 1.528(7) . ?
C021 H02D 0.9700 . ?
C021 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C022 H02G 0.9700 . ?
C023 C029 1.539(7) . ?
C023 H02H 0.9700 . ?
C023 H02I 0.9700 . ?
C027 H02J 0.9600 . ?
C027 H02K 0.9600 . ?
C027 H02L 0.9600 . ?
C029 H02M 0.9700 . ?
C029 H02N 0.9700 . ?
C01B C016 1.520(5) . ?
C01B C01S 1.522(5) . ?
C01B H01W 0.9700 . ?
C01B H01X 0.9700 . ?
C01C C014 1.519(5) . ?
C01C C01I 1.536(5) . ?
C01C H01Y 0.9700 . ?
C01C HH 0.9700 . ?
C01F C01Q 1.509(5) . ?
C01F N00U 1.516(4) . ?
C01F H01Z 0.9700 . ?
C01F HI 0.9700 . ?
C01I C01X 1.519(5) . ?
C01I H01 0.9700 . ?
C01I HJ 0.9700 . ?
C01Q C01W 1.546(5) . ?
C01Q H0AA 0.9700 . ?
C01Q HK 0.9700 . ?
C01R C015 1.519(5) . ?
C01R H1AA 0.9600 . ?
C01R HL 0.9600 . ?
C01R HM 0.9600 . ?
C01S C025 1.519(6) . ?
C01S H2AA 0.9700 . ?
C01S HN 0.9700 . ?
C01W C026 1.514(6) . ?
C01W H3AA 0.9700 . ?
C01W HO 0.9700 . ?
C01X H4AA 0.9600 . ?
C01X HP 0.9600 . ?
C01X HQ 0.9600 . ?
C011 C012 1.516(5) . ?
C011 N00U 1.519(4) . ?
C011 H5AA 0.9700 . ?
C011 HR 0.9700 . ?
C012 C015 1.527(5) . ?
C012 H6AA 0.9700 . ?
C012 HS 0.9700 . ?
C014 N00U 1.526(4) . ?
C014 H7AA 0.9700 . ?
C014 HT 0.9700 . ?
C015 H8AA 0.9700 . ?
C015 HU 0.9700 . ?
C016 N00U 1.529(4) . ?
C016 H9AA 0.9700 . ?
C016 HV 0.9700 . ?
C025 H02O 0.9600 . ?
C025 H02P 0.9600 . ?
C025 H02Q 0.9600 . ?
C026 H02R 0.9600 . ?
C026 H02S 0.9600 . ?
C026 H02T 0.9600 . ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 0.9700 . ?
 
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
F0 C0 F2 109.5(10) . . ?
F0 C0 F1 108.3(11) . . ?
F2 C0 F1 105.7(12) . . ?
F0 C0 S008 106.6(10) . . ?
F2 C0 S008 115.9(14) . . ?
F1 C0 S008 110.7(15) . . ?
F4 C1 F3 108.6(11) . . ?
F4 C1 F5 105.7(13) . . ?
F3 C1 F5 107.3(12) . . ?
F4 C1 S008 115.9(13) . . ?
F3 C1 S008 108(2) . . ?
F5 C1 S008 110.8(10) . . ?
O00G C01G C01K 112.8(3) . . ?
O00G C01G H0BA 109.0 . . ?
C01K C01G H0BA 109.0 . . ?
O00G C01G H 109.0 . . ?
C01K C01G H 109.0 . . ?
H0BA C01G H 107.8 . . ?
O00E C01J C01K 112.4(3) . . ?
O00E C01J H1BA 109.1 . . ?
C01K C01J H1BA 109.1 . . ?
O00E C01J HA 109.1 . . ?
C01K C01J HA 109.1 . . ?
H1BA C01J HA 107.9 . . ?
C01J C01K C01N 111.0(3) . . ?
C01J C01K C01G 109.6(3) . . ?
C01N C01K C01G 110.2(3) . . ?
C01J C01K C01M 109.7(3) . . ?
C01N C01K C01M 111.0(3) . . ?
C01G C01K C01M 105.1(3) . . ?
C01K C01M S008 112.0(3) . . ?
C01K C01M H2BA 109.2 . . ?
S008 C01M H2BA 109.2 . . ?
C01K C01M HB 109.2 . . ?
S008 C01M HB 109.2 . . ?
H2BA C01M HB 107.9 . . ?
O00C C01N C01K 111.4(3) . . ?
O00C C01N H3BA 109.3 . . ?
C01K C01N H3BA 109.3 . . ?
O00C C01N HC 109.3 . . ?
C01K C01N HC 109.3 . . ?
H3BA C01N HC 108.0 . . ?
V002 O00B V002 180.00(3) . 2_667 ?
V002 O00B V003 95.14(3) . 2_667 ?
V002 O00B V003 84.87(2) 2_667 2_667 ?
V002 O00B V003 84.86(3) . . ?
V002 O00B V003 95.14(3) 2_667 . ?
V003 O00B V003 180.0 2_667 . ?
V002 O00B V006 85.29(2) . 2_667 ?
V002 O00B V006 94.71(2) 2_667 2_667 ?
V003 O00B V006 84.86(2) 2_667 2_667 ?
V003 O00B V006 95.14(2) . 2_667 ?
V002 O00B V006 94.71(2) . . ?
V002 O00B V006 85.29(2) 2_667 . ?
V003 O00B V006 95.14(2) 2_667 . ?
V003 O00B V006 84.86(2) . . ?
V006 O00B V006 180.0 2_667 . ?
C01N O00C V003 119.7(2) . 2_667 ?
C01N O00C V006 117.7(2) . . ?
V003 O00C V006 110.11(12) 2_667 . ?
C01J O00E V006 118.8(2) . . ?
C01J O00E V002 118.7(2) . . ?
V006 O00E V002 108.85(11) . . ?
C01G O00G V002 119.1(2) . . ?
C01G O00G V003 117.7(2) . 2_667 ?
V002 O00G V003 109.89(12) . 2_667 ?
V006 O00I V003 112.55(13) . . ?
V002 O00K V006 112.40(13) . 2_667 ?
V003 O00M V002 111.89(13) . . ?
C0 S008 C01M 94.7(4) . . ?
C1 S008 C01M 98.1(4) . . ?
O00Q V002 O00K 104.27(13) . . ?
O00Q V002 O00M 102.81(13) . . ?
O00K V002 O00M 94.05(12) . . ?
O00Q V002 O00G 97.28(13) . . ?
O00K V002 O00G 92.76(11) . . ?
O00M V002 O00G 156.46(11) . . ?
O00Q V002 O00E 95.48(12) . . ?
O00K V002 O00E 160.15(11) . . ?
O00M V002 O00E 83.32(11) . . ?
O00G V002 O00E 82.66(10) . . ?
O00Q V002 O00B 171.88(10) . . ?
O00K V002 O00B 82.87(8) . . ?
O00M V002 O00B 80.24(8) . . ?
O00G V002 O00B 78.29(7) . . ?
O00E V002 O00B 77.29(7) . . ?
O00Q V002 V003 135.40(10) . . ?
O00K V002 V003 85.99(9) . . ?
O00M V002 V003 32.61(8) . . ?
O00G V002 V003 125.91(7) . . ?
O00E V002 V003 81.23(7) . . ?
O00B V002 V003 47.85(2) . . ?
O00Q V002 V006 138.94(10) . 2_667 ?
O00K V002 V006 35.38(8) . 2_667 ?
O00M V002 V006 90.68(8) . 2_667 ?
O00G V002 V006 81.98(7) . 2_667 ?
O00E V002 V006 124.80(7) . 2_667 ?
O00B V002 V006 47.716(18) . 2_667 ?
V003 V002 V006 66.55(2) . 2_667 ?
O00S V003 O00M 105.28(13) . . ?
O00S V003 O00I 103.22(13) . . ?
O00M V003 O00I 93.18(12) . . ?
O00S V003 O00C 97.64(13) . 2_667 ?
O00M V003 O00C 92.91(11) . 2_667 ?
O00I V003 O00C 155.87(11) . 2_667 ?
O00S V003 O00G 95.98(12) . 2_667 ?
O00M V003 O00G 158.66(11) . 2_667 ?
O00I V003 O00G 83.58(10) . 2_667 ?
O00C V003 O00G 82.29(10) 2_667 2_667 ?
O00S V003 O00B 171.40(10) . . ?
O00M V003 O00B 82.55(9) . . ?
O00I V003 O00B 79.54(8) . . ?
O00C V003 O00B 78.14(8) 2_667 . ?
O00G V003 O00B 76.13(7) 2_667 . ?
O00S V003 V002 140.08(10) . . ?
O00M V003 V002 35.50(8) . . ?
O00I V003 V002 89.63(8) . . ?
O00C V003 V002 81.94(8) 2_667 . ?
O00G V003 V002 123.21(8) 2_667 . ?
O00B V003 V002 47.287(16) . . ?
O00S V003 V006 135.26(10) . . ?
O00M V003 V006 85.41(9) . . ?
O00I V003 V006 32.09(8) . . ?
O00C V003 V006 125.59(8) 2_667 . ?
O00G V003 V006 80.69(8) 2_667 . ?
O00B V003 V006 47.651(19) . . ?
V002 V003 V006 65.95(2) . . ?
O00R V006 O00I 105.07(13) . . ?
O00R V006 O00K 103.13(13) . 2_667 ?
O00I V006 O00K 93.89(12) . 2_667 ?
O00R V006 O00E 97.78(12) . . ?
O00I V006 O00E 92.68(11) . . ?
O00K V006 O00E 155.60(11) 2_667 . ?
O00R V006 O00C 96.13(12) . . ?
O00I V006 O00C 158.74(11) . . ?
O00K V006 O00C 82.69(11) 2_667 . ?
O00E V006 O00C 82.70(10) . . ?
O00R V006 O00B 171.71(11) . . ?
O00I V006 O00B 82.64(8) . . ?
O00K V006 O00B 79.00(8) 2_667 . ?
O00E V006 O00B 78.58(7) . . ?
O00C V006 O00B 76.10(7) . . ?
O00R V006 V002 135.31(10) . 2_667 ?
O00I V006 V002 85.86(9) . 2_667 ?
O00K V006 V002 32.21(8) 2_667 2_667 ?
O00E V006 V002 125.35(7) . 2_667 ?
O00C V006 V002 80.10(7) . 2_667 ?
O00B V006 V002 46.998(17) . 2_667 ?
O00R V006 V003 139.86(11) . . ?
O00I V006 V003 35.37(8) . . ?
O00K V006 V003 89.70(8) 2_667 . ?
O00E V006 V003 82.20(8) . . ?
O00C V006 V003 123.41(7) . . ?
O00B V006 V003 47.491(18) . . ?
V002 V006 V003 65.91(2) 2_667 . ?
O009 C01D C019 112.0(3) . . ?
O009 C01D H4BA 109.2 . . ?
C019 C01D H4BA 109.2 . . ?
O009 C01D HD 109.2 . . ?
C019 C01D HD 109.2 . . ?
H4BA C01D HD 107.9 . . ?
C019 C01H S007 118.2(3) . . ?
C019 C01H H5BA 107.8 . . ?
S007 C01H H5BA 107.8 . . ?
C019 C01H HE 107.8 . . ?
S007 C01H HE 107.8 . . ?
H5BA C01H HE 107.1 . . ?
O00H C01L C019 111.7(3) . . ?
O00H C01L H6BA 109.3 . . ?
C019 C01L H6BA 109.3 . . ?
O00H C01L HF 109.3 . . ?
C019 C01L HF 109.3 . . ?
H6BA C01L HF 107.9 . . ?
O00A C018 C019 112.9(3) . . ?
O00A C018 H7BA 109.0 . . ?
C019 C018 H7BA 109.0 . . ?
O00A C018 HG 109.0 . . ?
C019 C018 HG 109.0 . . ?
H7BA C018 HG 107.8 . . ?
C01D C019 C01L 111.3(3) . . ?
C01D C019 C018 110.0(3) . . ?
C01L C019 C018 109.1(3) . . ?
C01D C019 C01H 110.5(3) . . ?
C01L C019 C01H 109.8(3) . . ?
C018 C019 C01H 106.0(3) . . ?
F00Y C020 F00W 107.4(4) . . ?
F00Y C020 F00Z 105.5(4) . . ?
F00W C020 F00Z 105.0(4) . . ?
F00Y C020 S007 114.1(4) . . ?
F00W C020 S007 109.5(3) . . ?
F00Z C020 S007 114.7(4) . . ?
C018 O00A V005 118.7(2) . 2_676 ?
C018 O00A V004 118.1(2) . . ?
V005 O00A V004 109.78(11) 2_676 . ?
V001 O00D V001 180.0 2_676 . ?
V001 O00D V005 95.03(3) 2_676 . ?
V001 O00D V005 84.97(3) . . ?
V001 O00D V005 84.97(3) 2_676 2_676 ?
V001 O00D V005 95.03(3) . 2_676 ?
V005 O00D V005 180.00(3) . 2_676 ?
V001 O00D V004 94.55(2) 2_676 2_676 ?
V001 O00D V004 85.46(2) . 2_676 ?
V005 O00D V004 95.10(3) . 2_676 ?
V005 O00D V004 84.90(2) 2_676 2_676 ?
V001 O00D V004 85.46(2) 2_676 . ?
V001 O00D V004 94.54(2) . . ?
V005 O00D V004 84.90(2) . . ?
V005 O00D V004 95.10(3) 2_676 . ?
V004 O00D V004 180.0 2_676 . ?
V005 O00F V001 111.63(12) . . ?
C01L O00H V004 120.0(2) . . ?
C01L O00H V001 117.9(2) . . ?
V004 O00H V001 109.65(11) . . ?
V004 O00L V005 112.27(14) . . ?
V001 O00P V004 111.93(13) . 2_676 ?
C01D O009 V001 119.1(2) . . ?
C01D O009 V005 118.4(2) . 2_676 ?
V001 O009 V005 109.56(11) . 2_676 ?
C020 S007 C01H 104.0(2) . . ?
O00J V001 O00P 104.44(13) . . ?
O00J V001 O00F 102.45(12) . . ?
O00P V001 O00F 94.31(12) . . ?
O00J V001 O009 97.06(12) . . ?
O00P V001 O009 89.34(11) . . ?
O00F V001 O009 158.55(11) . . ?
O00J V001 O00H 95.21(12) . . ?
O00P V001 O00H 159.64(10) . . ?
O00F V001 O00H 86.51(11) . . ?
O009 V001 O00H 82.90(10) . . ?
O00J V001 O00D 171.71(10) . . ?
O00P V001 O00D 82.40(8) . . ?
O00F V001 O00D 81.44(8) . . ?
O009 V001 O00D 78.10(7) . . ?
O00H V001 O00D 77.61(7) . . ?
O00J V001 V005 135.88(10) . . ?
O00P V001 V005 87.77(8) . . ?
O00F V001 V005 33.62(7) . . ?
O009 V001 V005 125.77(7) . . ?
O00H V001 V005 81.67(7) . . ?
O00D V001 V005 47.853(19) . . ?
O00J V001 V004 138.76(10) . 2_676 ?
O00P V001 V004 34.67(8) . 2_676 ?
O00F V001 V004 89.51(8) . 2_676 ?
O009 V001 V004 81.51(7) . 2_676 ?
O00H V001 V004 125.13(7) . 2_676 ?
O00D V001 V004 47.754(17) . 2_676 ?
V005 V001 V004 66.53(2) . 2_676 ?
O00O V004 O00L 103.83(13) . . ?
O00O V004 O00P 103.04(12) . 2_676 ?
O00L V004 O00P 93.99(11) . 2_676 ?
O00O V004 O00H 98.36(12) . . ?
O00L V004 O00H 89.89(11) . . ?
O00P V004 O00H 156.63(11) 2_676 . ?
O00O V004 O00A 97.17(12) . . ?
O00L V004 O00A 158.42(12) . . ?
O00P V004 O00A 86.01(11) 2_676 . ?
O00H V004 O00A 82.08(10) . . ?
O00O V004 O00D 173.06(10) . . ?
O00L V004 O00D 81.93(9) . . ?
O00P V004 O00D 80.16(8) 2_676 . ?
O00H V004 O00D 77.58(7) . . ?
O00A V004 O00D 76.80(7) . . ?
O00O V004 V001 136.32(10) . 2_676 ?
O00L V004 V001 87.31(8) . 2_676 ?
O00P V004 V001 33.40(8) 2_676 2_676 ?
O00H V004 V001 124.14(8) . 2_676 ?
O00A V004 V001 80.84(7) . 2_676 ?
O00D V004 V001 46.790(19) . 2_676 ?
O00O V004 V005 138.13(10) . . ?
O00L V004 V005 34.56(9) . . ?
O00P V004 V005 88.48(8) 2_676 . ?
O00H V004 V005 81.71(7) . . ?
O00A V004 V005 123.99(8) . . ?
O00D V004 V005 47.401(17) . . ?
V001 V004 V005 65.65(2) 2_676 . ?
O00N V005 O00F 104.56(12) . . ?
O00N V005 O00L 104.23(13) . . ?
O00F V005 O00L 93.45(12) . . ?
O00N V005 O00A 96.22(12) . 2_676 ?
O00F V005 O00A 90.21(11) . 2_676 ?
O00L V005 O00A 157.56(11) . 2_676 ?
O00N V005 O009 96.30(12) . 2_676 ?
O00F V005 O009 158.53(11) . 2_676 ?
O00L V005 O009 86.22(11) . 2_676 ?
O00A V005 O009 82.41(10) 2_676 2_676 ?
O00N V005 O00D 171.33(10) . . ?
O00F V005 O00D 81.90(8) . . ?
O00L V005 O00D 80.84(8) . . ?
O00A V005 O00D 77.77(7) 2_676 . ?
O009 V005 O00D 76.84(7) 2_676 . ?
O00N V005 V001 138.84(10) . . ?
O00F V005 V001 34.75(8) . . ?
O00L V005 V001 88.53(8) . . ?
O00A V005 V001 81.93(7) 2_676 . ?
O009 V005 V001 123.85(7) 2_676 . ?
O00D V005 V001 47.176(16) . . ?
O00N V005 V004 137.22(11) . . ?
O00F V005 V004 87.00(8) . . ?
O00L V005 V004 33.17(8) . . ?
O00A V005 V004 125.25(7) 2_676 . ?
O009 V005 V004 81.00(7) 2_676 . ?
O00D V005 V004 47.70(2) . . ?
V001 V005 V004 65.80(2) . . ?
C01T C01A C01U 111.6(3) . . ?
C01T C01A H01A 109.3 . . ?
C01U C01A H01A 109.3 . . ?
C01T C01A H01B 109.3 . . ?
C01U C01A H01B 109.3 . . ?
H01A C01A H01B 108.0 . . ?
N00X C01E C01U 115.2(3) . . ?
N00X C01E H01C 108.5 . . ?
C01U C01E H01C 108.5 . . ?
N00X C01E H01D 108.5 . . ?
C01U C01E H01D 108.5 . . ?
H01C C01E H01D 107.5 . . ?
C022 C01O N00X 115.4(3) . . ?
C022 C01O H01E 108.4 . . ?
N00X C01O H01E 108.4 . . ?
C022 C01O H01F 108.4 . . ?
N00X C01O H01F 108.4 . . ?
H01E C01O H01F 107.5 . . ?
C01Z C01P C013 112.0(3) . . ?
C01Z C01P H01G 109.2 . . ?
C013 C01P H01G 109.2 . . ?
C01Z C01P H01H 109.2 . . ?
C013 C01P H01H 109.2 . . ?
H01G C01P H01H 107.9 . . ?
C01A C01T H01I 109.5 . . ?
C01A C01T H01J 109.5 . . ?
H01I C01T H01J 109.5 . . ?
C01A C01T H01K 109.5 . . ?
H01I C01T H01K 109.5 . . ?
H01J C01T H01K 109.5 . . ?
C01E C01U C01A 111.7(3) . . ?
C01E C01U H01L 109.3 . . ?
C01A C01U H01L 109.3 . . ?
C01E C01U H01M 109.3 . . ?
C01A C01U H01M 109.3 . . ?
H01L C01U H01M 107.9 . . ?
C023 C01V N00X 115.0(4) . . ?
C023 C01V H01N 108.5 . . ?
N00X C01V H01N 108.5 . . ?
C023 C01V H01O 108.5 . . ?
N00X C01V H01O 108.5 . . ?
H01N C01V H01O 107.5 . . ?
C01P C01Z H01P 109.5 . . ?
C01P C01Z H01Q 109.5 . . ?
H01P C01Z H01Q 109.5 . . ?
C01P C01Z H01R 109.5 . . ?
H01P C01Z H01R 109.5 . . ?
H01Q C01Z H01R 109.5 . . ?
C029 C02B H02A 109.5 . . ?
C029 C02B H02B 109.5 . . ?
H02A C02B H02B 109.5 . . ?
C029 C02B H02C 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C017 C013 C01P 110.4(3) . . ?
C017 C013 H01S 109.6 . . ?
C01P C013 H01S 109.6 . . ?
C017 C013 H01T 109.6 . . ?
C01P C013 H01T 109.6 . . ?
H01S C013 H01T 108.1 . . ?
C013 C017 N00X 115.5(3) . . ?
C013 C017 H01U 108.4 . . ?
N00X C017 H01U 108.4 . . ?
C013 C017 H01V 108.4 . . ?
N00X C017 H01V 108.4 . . ?
H01U C017 H01V 107.5 . . ?
C027 C021 C022 113.4(4) . . ?
C027 C021 H02D 108.9 . . ?
C022 C021 H02D 108.9 . . ?
C027 C021 H02E 108.9 . . ?
C022 C021 H02E 108.9 . . ?
H02D C021 H02E 107.7 . . ?
C01O C022 C021 111.8(4) . . ?
C01O C022 H02F 109.3 . . ?
C021 C022 H02F 109.3 . . ?
C01O C022 H02G 109.3 . . ?
C021 C022 H02G 109.3 . . ?
H02F C022 H02G 107.9 . . ?
C01V C023 C029 119.1(5) . . ?
C01V C023 H02H 107.5 . . ?
C029 C023 H02H 107.5 . . ?
C01V C023 H02I 107.5 . . ?
C029 C023 H02I 107.5 . . ?
H02H C023 H02I 107.0 . . ?
C021 C027 H02J 109.5 . . ?
C021 C027 H02K 109.5 . . ?
H02J C027 H02K 109.5 . . ?
C021 C027 H02L 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
C02B C029 C023 110.7(6) . . ?
C02B C029 H02M 109.5 . . ?
C023 C029 H02M 109.5 . . ?
C02B C029 H02N 109.5 . . ?
C023 C029 H02N 109.5 . . ?
H02M C029 H02N 108.1 . . ?
C01E N00X C01O 108.7(3) . . ?
C01E N00X C01V 111.1(3) . . ?
C01O N00X C01V 109.2(3) . . ?
C01E N00X C017 109.0(3) . . ?
C01O N00X C017 111.3(3) . . ?
C01V N00X C017 107.5(3) . . ?
C016 C01B C01S 110.9(3) . . ?
C016 C01B H01W 109.5 . . ?
C01S C01B H01W 109.5 . . ?
C016 C01B H01X 109.5 . . ?
C01S C01B H01X 109.5 . . ?
H01W C01B H01X 108.1 . . ?
C014 C01C C01I 108.5(3) . . ?
C014 C01C H01Y 110.0 . . ?
C01I C01C H01Y 110.0 . . ?
C014 C01C HH 110.0 . . ?
C01I C01C HH 110.0 . . ?
H01Y C01C HH 108.4 . . ?
C01Q C01F N00U 117.2(3) . . ?
C01Q C01F H01Z 108.0 . . ?
N00U C01F H01Z 108.0 . . ?
C01Q C01F HI 108.0 . . ?
N00U C01F HI 108.0 . . ?
H01Z C01F HI 107.2 . . ?
C01X C01I C01C 113.2(3) . . ?
C01X C01I H01 108.9 . . ?
C01C C01I H01 108.9 . . ?
C01X C01I HJ 108.9 . . ?
C01C C01I HJ 108.9 . . ?
H01 C01I HJ 107.7 . . ?
C01F C01Q C01W 108.2(3) . . ?
C01F C01Q H0AA 110.1 . . ?
C01W C01Q H0AA 110.1 . . ?
C01F C01Q HK 110.1 . . ?
C01W C01Q HK 110.1 . . ?
H0AA C01Q HK 108.4 . . ?
C015 C01R H1AA 109.5 . . ?
C015 C01R HL 109.5 . . ?
H1AA C01R HL 109.5 . . ?
C015 C01R HM 109.5 . . ?
H1AA C01R HM 109.5 . . ?
HL C01R HM 109.5 . . ?
C025 C01S C01B 113.3(4) . . ?
C025 C01S H2AA 108.9 . . ?
C01B C01S H2AA 108.9 . . ?
C025 C01S HN 108.9 . . ?
C01B C01S HN 108.9 . . ?
H2AA C01S HN 107.7 . . ?
C026 C01W C01Q 111.3(4) . . ?
C026 C01W H3AA 109.4 . . ?
C01Q C01W H3AA 109.4 . . ?
C026 C01W HO 109.4 . . ?
C01Q C01W HO 109.4 . . ?
H3AA C01W HO 108.0 . . ?
C01I C01X H4AA 109.5 . . ?
C01I C01X HP 109.5 . . ?
H4AA C01X HP 109.5 . . ?
C01I C01X HQ 109.5 . . ?
H4AA C01X HQ 109.5 . . ?
HP C01X HQ 109.5 . . ?
C012 C011 N00U 116.9(3) . . ?
C012 C011 H5AA 108.1 . . ?
N00U C011 H5AA 108.1 . . ?
C012 C011 HR 108.1 . . ?
N00U C011 HR 108.1 . . ?
H5AA C011 HR 107.3 . . ?
C011 C012 C015 108.0(3) . . ?
C011 C012 H6AA 110.1 . . ?
C015 C012 H6AA 110.1 . . ?
C011 C012 HS 110.1 . . ?
C015 C012 HS 110.1 . . ?
H6AA C012 HS 108.4 . . ?
C01C C014 N00U 117.3(3) . . ?
C01C C014 H7AA 108.0 . . ?
N00U C014 H7AA 108.0 . . ?
C01C C014 HT 108.0 . . ?
N00U C014 HT 108.0 . . ?
H7AA C014 HT 107.2 . . ?
C01R C015 C012 112.6(3) . . ?
C01R C015 H8AA 109.1 . . ?
C012 C015 H8AA 109.1 . . ?
C01R C015 HU 109.1 . . ?
C012 C015 HU 109.1 . . ?
H8AA C015 HU 107.8 . . ?
C01B C016 N00U 115.8(3) . . ?
C01B C016 H9AA 108.3 . . ?
N00U C016 H9AA 108.3 . . ?
C01B C016 HV 108.3 . . ?
N00U C016 HV 108.3 . . ?
H9AA C016 HV 107.4 . . ?
C01S C025 H02O 109.5 . . ?
C01S C025 H02P 109.5 . . ?
H02O C025 H02P 109.5 . . ?
C01S C025 H02Q 109.5 . . ?
H02O C025 H02Q 109.5 . . ?
H02P C025 H02Q 109.5 . . ?
C01W C026 H02R 109.5 . . ?
C01W C026 H02S 109.5 . . ?
H02R C026 H02S 109.5 . . ?
C01W C026 H02T 109.5 . . ?
H02R C026 H02T 109.5 . . ?
H02S C026 H02T 109.5 . . ?
C01F N00U C011 111.9(3) . . ?
C01F N00U C014 111.2(3) . . ?
C011 N00U C014 105.2(2) . . ?
C01F N00U C016 105.6(3) . . ?
C011 N00U C016 111.5(3) . . ?
C014 N00U C016 111.6(3) . . ?
Cl1 C0AA Cl0A 99.3(4) . . ?
Cl1 C0AA H0AB 111.9 . . ?
Cl0A C0AA H0AB 111.9 . . ?
Cl1 C0AA H0AC 111.9 . . ?
Cl0A C0AA H0AC 111.9 . . ?
H0AB C0AA H0AC 109.6 . . ?
 
_refine_diff_density_max    1.922
_refine_diff_density_min   -1.534
_refine_diff_density_rms    0.113



