data_wen4_mono
_publcif_datablock.id '{24bc8466-9bf5-480d-9e7e-1ffa8dfe9bfc}'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{24bc8466-9bf5-480d-9e7e-1ffa8dfe9bfc}' y y y

# sswen_CGH_Cy2NH

_diffrn_radiation_monochromator   Montel
#Added by publCIF



_audit_update_record
;
2019-04-18 # Formatted by publCIF

;

_audit_creation_date               2019-04-18
_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
;
Sheldrick, G. M. (2008). A Brief History of SHELX. Acta Cryst. A64,
112-122.

Sheldrick, G. M. (2015). Crystal Structure Refinement with SHELXL. Acta
Cryst. C71, 3-8.

Bruker (2006). SAINT. Bruker Analytical X-ray Instruments Inc., Madison,
Wisconsin, USA.

Bruker (2016). APEX3. Bruker Analytical X-ray Instruments Inc., Madison,
Wisconsin, USA.

Krause, L. et al. (2015). Comparison of Silver and Molybdenum Microfocus 
X-ray Sources for Single-Crystal Structure Determination. J. Appl. Cryst. 48,
3-10 (2015). 

Dolmanov, O. V., et al. (2009). OLEX2: A complete structure solution,
refinement and analysis program. J. Appl. Cryst. 42, 339-341.

Spek, A.L. (2015). PLATON SQUEEZE: a tool for the calculation of the disordered solvent
contribution to the calculated structure factors. Acta Cryst. C71, 9 - 18.
;

# Structure determination performed by 
# Jeffrey W. Bacon, Ph.D.
# Instrumentation Specialist
# X-ray Scattering & Crystallography
# Department of Chemistry
# Boston University
# 590 Commonwealth Avenue
# Boston, MA  02215
# email: jwbacon@bu.edu
# orcid.org/0000-0002-5206-3762 

_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '1(C29 H33 O4), C12 H24 N'
_chemical_formula_sum              'C41 H57 N O4'
_chemical_formula_weight           627.87
_chemical_absolute_configuration   rmad
_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'
 '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'

_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        monoclinic
_space_group_IT_number             5
_space_group_name_H-M_alt          'C 1 2 1'
_space_group_name_Hall             'C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'

_cell_length_a                     33.1205(10)
_cell_length_b                     11.3921(3)
_cell_length_c                     25.2617(13)
_cell_angle_alpha                  90
_cell_angle_beta                   129.951(2)
_cell_angle_gamma                  90
_cell_volume                       7306.8(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9835
_cell_measurement_temperature      100(1)
_cell_measurement_theta_max        66.32
_cell_measurement_theta_min        2.28
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.560
_exptl_absorpt_correction_T_max    0.7528
_exptl_absorpt_correction_T_min    0.6591
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8755.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.142
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2736
_exptl_crystal_size_max            0.118
_exptl_crystal_size_mid            0.102
_exptl_crystal_size_min            0.036
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0557
_diffrn_reflns_av_unetI/netI       0.0359
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         39
_diffrn_reflns_limit_h_min         -39
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              89574
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          66.782
_diffrn_reflns_theta_max           66.782
_diffrn_reflns_theta_min           2.281
_diffrn_ambient_temperature        100(1)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_device_type    'Bruker X8 Proteum-R'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'rotating anode'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.883
_reflns_Friedel_fraction_full      0.980
_reflns_Friedel_fraction_max       0.980
_reflns_number_gt                  11261
_reflns_number_total               12802
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection         'APEX2 (Bruker, 2016)'
_computing_data_reduction          'SAINT V8.38A (Bruker, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.245
_refine_diff_density_min           -0.243
_refine_diff_density_rms           0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 4686 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.02(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       880
_refine_ls_number_reflns           12802
_refine_ls_number_restraints       27
_refine_ls_R_factor_all            0.0492
_refine_ls_R_factor_gt             0.0411
_refine_ls_restrained_S_all        1.058
_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)+(0.0634P)²+2.1555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1042
_refine_ls_wR_factor_ref           0.1095
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H23B,H23A,H23C} of C23B, All C(H,H) groups, All N(H,H)
  groups
 At 1.5 times of:
  {H25D,H25E,H25F} of C25A, {H10A,H10B,H10C} of C10B, {H11A,H11B,H11C} of
  C11B, {H25A,H25B,H25C} of C25B, {H11D,H11E,H11F} of C11A, {H10D,H10E,H10F} of
  C10A
2. Restrained distances
 C29B-C28B = C28C-C29C = C29D-C28D
 1.31 with sigma of 0.02
 C27C-C23B = C27B-C23B = C27D-C23B
 1.54 with sigma of 0.02
 C27D-C28D = C28C-C27C = C28B-C27B
 1.54 with sigma of 0.02
 C4B-C2B = C23B-C28B
 2.5 with sigma of 0.04
 C23B-C28C
 2.5 with sigma of 0.04
 C23B-C28D
 2.5 with sigma of 0.04
 C27B-C29B
 2.5 with sigma of 0.04
 C27C-C29C
 2.5 with sigma of 0.04
 C27D-C29D
 2.5 with sigma of 0.04
 C27D-C23B \\sim C27B-C23B \\sim C27C-C23B
 with sigma of 0.02
 C28D-C27D \\sim C28C-C27C \\sim C28B-C27B
 with sigma of 0.02
 C29B-C28B \\sim C29C-C28C \\sim C29D-C28D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27D) = Uanis(C27B) = Uanis(C27C)
4. Others
 1*[Sof(H23B)+Sof(C27B)+Sof(H27A)+Sof(H27B)+Sof(C28B)+Sof(H28B)+Sof(C29B)+
 Sof(H29A)+Sof(H29B)]+1*[Sof(H23A)+Sof(C29C)+Sof(H29C)+Sof(H29D)+Sof(C28C)+
 Sof(H28C)+Sof(C27C)+Sof(H27C)+Sof(H27D)]+1*[Sof(H23C)+Sof(C28D)+Sof(H28D)+
 Sof(C29D)+Sof(H29E)+Sof(H29F)+Sof(C27D)+Sof(H27E)+Sof(H27F)]=1 with esd of
 0.001
 Sof(H23B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=
 Sof(H29A)=Sof(H29B)=FVAR(1)
 Sof(H23A)=Sof(C29C)=Sof(H29C)=Sof(H29D)=Sof(C28C)=Sof(H28C)=Sof(C27C)=
 Sof(H27C)=Sof(H27D)=FVAR(2)
 Sof(H23C)=Sof(C28D)=Sof(H28D)=Sof(C29D)=Sof(H29E)=Sof(H29F)=Sof(C27D)=
 Sof(H27E)=Sof(H27F)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C4N(H4N), C7N(H7N), C4B(H4B), C7M(H7M), C4M(H4M), C23B(H23B), C23B(H23A),
 C23B(H23C), C23A(H23D), C4A(H4A)
5.b Secondary CH2 refined with riding coordinates:
 N1N(H1NA,H1NB), N1M(H1MA,H1MB), C12N(H12A,H12B), C22B(H22A,H22B), C5N(H5NA,
 H5NB), C11N(H11G,H11H), C5B(H5BA,H5BB), C8M(H8MA,H8MB), C12M(H12C,H12D),
 C3N(H3NA,H3NB), C2N(H2NA,H2NB), C5A(H5AA,H5AB), C3B(H3BA,H3BB), C8N(H8NA,H8NB),
  C10N(H10G,H10H), C3M(H3MA,H3MB), C5M(H5MA,H5MB), C9N(H9NA,H9NB), C6N(H6NA,
 H6NB), C9M(H9MA,H9MB), C1N(H1NC,H1ND), C22A(H22C,H22D), C2M(H2MA,H2MB),
 C10M(H10I,H10J), C1M(H1MC,H1MD), C11M(H11I,H11J), C6M(H6MA,H6MB), C27B(H27A,
 H27B), C3A(H3AA,H3AB), C27A(H27G,H27H), C27C(H27C,H27D), C27D(H27E,H27F)
5.c Aromatic/amide H refined with riding coordinates:
 C20B(H20B), C20A(H20A), C18B(H18B), C14A(H14A), C2B(H2B), C14B(H14B),
 C15A(H15A), C17B(H17B), C16B(H16B), C18A(H18A), C15B(H15B), C17A(H17A),
 C16A(H16A), C28A(H28A), C2A(H2A), C28B(H28B), C28C(H28C), C28D(H28D)
5.d X=CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C26A(H26C,H26D), C26B(H26A,H26B), C29A(H29G,H29H), C1A(H1AA,
 H1AB), C29B(H29A,H29B), C29C(H29C,H29D), C29D(H29E,H29F)
5.e Idealised Me refined as rotating group:
 C10B(H10A,H10B,H10C), C11A(H11D,H11E,H11F), C11B(H11A,H11B,H11C), C10A(H10D,
 H10E,H10F), C25B(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 O3B O 0.58378(8) 0.72429(18) 1.10783(10) 0.0316(4) Uani 1 1 d . . . . .
 O4B O 0.54578(7) 0.60028(19) 0.90265(10) 0.0319(4) Uani 1 1 d . . . . .
 O1A O 0.87535(8) 0.97255(19) 1.59035(11) 0.0348(5) Uani 1 1 d . . . . .
 O3A O 1.01190(7) 0.87127(19) 1.59905(10) 0.0350(5) Uani 1 1 d . . . . .
 O4A O 0.84063(8) 0.89348(19) 1.38435(10) 0.0347(5) Uani 1 1 d . . . . .
 O1B O 0.71402(7) 0.7183(2) 1.09701(11) 0.0383(5) Uani 1 1 d . . . . .
 O2A O 1.00607(9) 0.8640(2) 1.72490(11) 0.0447(6) Uani 1 1 d . . . . .
 O2B O 0.69361(10) 0.8749(2) 1.20209(11) 0.0485(6) Uani 1 1 d . . . . .
 N1N N 0.56069(9) 0.5808(2) 1.17251(12) 0.0277(5) Uani 1 1 d . . . . .
 H1NA H 0.525984 0.582742 1.148134 0.033 Uiso 1 1 calc R . . . .
 H1NB H 0.567693 0.623647 1.149809 0.033 Uiso 1 1 calc R . . . .
 N1M N 0.87884(9) 0.8802(2) 1.31406(12) 0.0309(5) Uani 1 1 d . . . . .
 H1MA H 0.867865 0.884960 1.338209 0.037 Uiso 1 1 calc R . . . .
 H1MB H 0.913664 0.871466 1.344223 0.037 Uiso 1 1 calc R . . . .
 C21B C 0.57574(10) 0.6444(2) 0.96207(14) 0.0264(6) Uani 1 1 d . . . . .
 C7B C 0.66650(10) 0.7262(3) 1.06181(14) 0.0284(6) Uani 1 1 d . . . . .
 C19B C 0.59316(10) 0.7168(3) 1.06689(14) 0.0267(6) Uani 1 1 d . . . . .
 C20B C 0.56338(10) 0.6536(3) 1.00560(14) 0.0268(6) Uani 1 1 d . . . . .
 H20B H 0.533479 0.615023 0.992661 0.032 Uiso 1 1 calc R . . . .
 C7A C 0.88700(11) 0.9168(2) 1.56077(15) 0.0286(6) Uani 1 1 d . . . . .
 C20A C 0.92727(11) 0.8927(3) 1.49042(14) 0.0305(6) Uani 1 1 d . . . . .
 H20A H 0.941302 0.904739 1.468654 0.037 Uiso 1 1 calc R . . . .
 C13A C 0.98840(11) 1.0500(3) 1.67422(15) 0.0304(6) Uani 1 1 d . . . . .
 C18B C 0.74783(11) 0.6785(3) 1.27784(15) 0.0321(6) Uani 1 1 d . . . . .
 H18B H 0.760868 0.751242 1.299154 0.038 Uiso 1 1 calc R . . . .
 C13B C 0.70568(10) 0.6720(3) 1.20680(14) 0.0288(6) Uani 1 1 d . . . . .
 C14A C 0.96886(12) 1.1197(3) 1.61666(16) 0.0339(7) Uani 1 1 d . . . . .
 H14A H 0.949410 1.085511 1.573153 0.041 Uiso 1 1 calc R . . . .
 C2B C 0.53003(13) 1.0096(3) 0.86072(16) 0.0378(7) Uani 1 1 d D . . . .
 H2B H 0.498405 0.982134 0.847953 0.045 Uiso 1 1 calc R . . . .
 C6B C 0.62764(10) 0.6959(3) 0.98541(14) 0.0276(6) Uani 1 1 d . . . . .
 C4N C 0.58618(11) 0.6395(3) 1.24070(14) 0.0304(6) Uani 1 1 d . . . . .
 H4N H 0.573636 0.601469 1.262570 0.037 Uiso 1 1 calc R . . . .
 C12N C 0.54973(12) 0.4196(3) 1.09964(15) 0.0337(7) Uani 1 1 d . . . . .
 H12A H 0.511797 0.426463 1.071117 0.040 Uiso 1 1 calc R . . . .
 H12B H 0.561032 0.471636 1.080952 0.040 Uiso 1 1 calc R . . . .
 C7N C 0.57592(11) 0.4565(3) 1.17360(15) 0.0293(6) Uani 1 1 d . . . . .
 H7N H 0.614196 0.453268 1.201074 0.035 Uiso 1 1 calc R . . . .
 C19A C 0.96231(11) 0.8756(2) 1.56189(14) 0.0286(6) Uani 1 1 d . . . . .
 C9B C 0.62468(12) 0.9136(3) 1.05441(15) 0.0338(7) Uani 1 1 d . . . . .
 C14B C 0.68770(11) 0.5614(3) 1.17638(15) 0.0311(6) Uani 1 1 d . . . . .
 H14B H 0.660262 0.555389 1.129040 0.037 Uiso 1 1 calc R . . . .
 C21A C 0.87238(11) 0.8929(2) 1.44953(14) 0.0289(6) Uani 1 1 d . . . . .
 C8A C 0.94046(11) 0.8596(2) 1.59973(14) 0.0273(6) Uani 1 1 d . . . . .
 C15A C 0.97836(12) 1.2393(3) 1.62420(17) 0.0378(7) Uani 1 1 d . . . . .
 H15A H 0.965443 1.285121 1.585760 0.045 Uiso 1 1 calc R . . . .
 C22B C 0.65269(12) 0.6199(3) 0.96360(16) 0.0364(7) Uani 1 1 d . . . . .
 H22A H 0.681455 0.663726 0.972085 0.044 Uiso 1 1 calc R . . . .
 H22B H 0.626690 0.606721 0.914210 0.044 Uiso 1 1 calc R . . . .
 C4B C 0.58936(11) 0.9005(3) 0.97385(15) 0.0323(6) Uani 1 1 d D . . . .
 H4B H 0.556112 0.864555 0.957075 0.039 Uiso 1 1 calc R . . . .
 C5N C 0.64595(11) 0.6292(3) 1.28887(15) 0.0361(7) Uani 1 1 d . . . . .
 H5NA H 0.658476 0.657655 1.265474 0.043 Uiso 1 1 calc R . . . .
 H5NB H 0.655983 0.547365 1.300540 0.043 Uiso 1 1 calc R . . . .
 C12B C 0.68175(11) 0.7858(3) 1.16882(15) 0.0322(6) Uani 1 1 d . . . . .
 C8B C 0.64185(10) 0.7857(3) 1.08855(14) 0.0273(6) Uani 1 1 d . . . . .
 C6A C 0.84765(11) 0.8855(3) 1.48464(14) 0.0303(6) Uani 1 1 d . . . . .
 C17B C 0.77014(12) 0.5767(3) 1.31642(16) 0.0371(7) Uani 1 1 d . . . . .
 H17B H 0.798368 0.581758 1.363538 0.045 Uiso 1 1 calc R . . . .
 C11N C 0.56406(13) 0.2937(3) 1.09767(17) 0.0374(7) Uani 1 1 d . . . . .
 H11G H 0.601674 0.288120 1.123111 0.045 Uiso 1 1 calc R . . . .
 H11H H 0.546015 0.270906 1.050239 0.045 Uiso 1 1 calc R . . . .
 C7M C 0.85574(12) 0.7715(3) 1.27094(16) 0.0337(7) Uani 1 1 d . . . . .
 H7M H 0.817421 0.773658 1.243236 0.040 Uiso 1 1 calc R . . . .
 C4M C 0.86712(12) 0.9948(3) 1.27786(17) 0.0358(7) Uani 1 1 d . . . . .
 H4M H 0.882976 0.993876 1.255844 0.043 Uiso 1 1 calc R . . . .
 C5B C 0.61341(11) 0.8201(3) 0.95235(16) 0.0332(7) Uani 1 1 d . . . . .
 H5BA H 0.645034 0.856732 0.965152 0.040 Uiso 1 1 calc R . . . .
 H5BB H 0.588714 0.811962 0.902491 0.040 Uiso 1 1 calc R . . . .
 C16B C 0.75113(12) 0.4682(3) 1.28601(17) 0.0376(7) Uani 1 1 d . . . . .
 H16B H 0.765793 0.400395 1.312653 0.045 Uiso 1 1 calc R . . . .
 C12A C 0.98054(11) 0.9195(3) 1.67094(15) 0.0328(7) Uani 1 1 d . . . . .
 C18A C 1.01702(12) 1.1032(3) 1.73859(16) 0.0377(7) Uani 1 1 d . . . . .
 H18A H 1.030361 1.058080 1.777404 0.045 Uiso 1 1 calc R . . . .
 C8M C 0.86809(13) 0.7618(3) 1.22253(17) 0.0382(7) Uani 1 1 d . . . . .
 H8MA H 0.905828 0.767875 1.248958 0.046 Uiso 1 1 calc R . . . .
 H8MB H 0.851365 0.825936 1.189608 0.046 Uiso 1 1 calc R . . . .
 C12M C 0.87759(13) 0.6673(3) 1.32019(18) 0.0412(7) Uani 1 1 d . . . . .
 H12C H 0.915764 0.668859 1.351136 0.049 Uiso 1 1 calc R . . . .
 H12D H 0.866829 0.673171 1.347887 0.049 Uiso 1 1 calc R . . . .
 C1B C 0.53067(14) 1.0363(3) 0.81108(19) 0.0492(9) Uani 1 1 d . . . . .
 H1BA H 0.561450 1.064034 0.821464 0.059 Uiso 1 1 calc R . . . .
 H1BB H 0.500335 1.027565 0.765280 0.059 Uiso 1 1 calc R . . . .
 C9A C 0.92991(12) 0.7235(3) 1.60328(16) 0.0342(7) Uani 1 1 d . . . . .
 C3N C 0.56837(12) 0.7662(3) 1.22605(16) 0.0373(7) Uani 1 1 d . . . . .
 H3NA H 0.530479 0.769130 1.198887 0.045 Uiso 1 1 calc R . . . .
 H3NB H 0.576615 0.801878 1.199133 0.045 Uiso 1 1 calc R . . . .
 C15B C 0.71017(12) 0.4604(3) 1.21574(16) 0.0349(7) Uani 1 1 d . . . . .
 H15B H 0.697656 0.387224 1.194826 0.042 Uiso 1 1 calc R . . . .
 C2N C 0.59506(13) 0.8362(3) 1.29282(18) 0.0467(8) Uani 1 1 d . . . . .
 H2NA H 0.584541 0.917866 1.281562 0.056 Uiso 1 1 calc R . . . .
 H2NB H 0.583533 0.806327 1.317169 0.056 Uiso 1 1 calc R . . . .
 C5A C 0.83682(12) 0.7546(3) 1.48643(16) 0.0348(7) Uani 1 1 d . . . . .
 H5AA H 0.819937 0.747104 1.506498 0.042 Uiso 1 1 calc R . . . .
 H5AB H 0.812504 0.725249 1.439467 0.042 Uiso 1 1 calc R . . . .
 C17A C 1.02577(13) 1.2231(3) 1.74523(18) 0.0453(8) Uani 1 1 d . . . . .
 H17A H 1.044563 1.258127 1.788418 0.054 Uiso 1 1 calc R . . . .
 C10B C 0.59221(14) 0.9739(3) 1.07041(18) 0.0438(8) Uani 1 1 d . . . . .
 H10A H 0.585376 1.053776 1.054606 0.066 Uiso 1 1 calc GR . . . .
 H10B H 0.611488 0.972723 1.119325 0.066 Uiso 1 1 calc GR . . . .
 H10C H 0.559430 0.933141 1.047304 0.066 Uiso 1 1 calc GR . . . .
 C3B C 0.57569(13) 1.0191(3) 0.93651(16) 0.0408(7) Uani 1 1 d . . . . .
 H3BA H 0.567296 1.075551 0.956908 0.049 Uiso 1 1 calc R . . . .
 H3BB H 0.606184 1.047921 0.943051 0.049 Uiso 1 1 calc R . . . .
 C8N C 0.56098(14) 0.3742(3) 1.20575(17) 0.0403(7) Uani 1 1 d . . . . .
 H8NA H 0.523514 0.380361 1.181176 0.048 Uiso 1 1 calc R . . . .
 H8NB H 0.579719 0.396387 1.253453 0.048 Uiso 1 1 calc R . . . .
 C10N C 0.54849(15) 0.2113(3) 1.12931(19) 0.0454(8) Uani 1 1 d . . . . .
 H10G H 0.510535 0.212313 1.101677 0.055 Uiso 1 1 calc R . . . .
 H10H H 0.559016 0.131809 1.129368 0.055 Uiso 1 1 calc R . . . .
 C3M C 0.89298(13) 1.0915(3) 1.33147(19) 0.0424(8) Uani 1 1 d . . . . .
 H3MA H 0.930764 1.079061 1.364071 0.051 Uiso 1 1 calc R . . . .
 H3MB H 0.880100 1.089149 1.356759 0.051 Uiso 1 1 calc R . . . .
 C5M C 0.80826(12) 1.0139(3) 1.22225(17) 0.0415(8) Uani 1 1 d . . . . .
 H5MA H 0.791495 1.011061 1.242617 0.050 Uiso 1 1 calc R . . . .
 H5MB H 0.793360 0.952021 1.188007 0.050 Uiso 1 1 calc R . . . .
 C9N C 0.57460(18) 0.2482(3) 1.2027(2) 0.0517(9) Uani 1 1 d . . . . .
 H9NA H 0.612495 0.240721 1.231062 0.062 Uiso 1 1 calc R . . . .
 H9NB H 0.563266 0.196276 1.221364 0.062 Uiso 1 1 calc R . . . .
 C23B C 0.67402(14) 0.4999(3) 0.99948(18) 0.0484(9) Uani 1 1 d D . . . .
 H23B H 0.691252 0.513770 1.048133 0.058 Uiso 0.433(11) 1 calc R . P A 1
 H23A H 0.692991 0.512430 1.048761 0.058 Uiso 0.407(11) 1 calc R . P A 2
 H23C H 0.694758 0.510989 1.049274 0.058 Uiso 0.160(8) 1 calc R . P A 3
 C23A C 0.79941(12) 1.0883(3) 1.44784(17) 0.0428(8) Uani 1 1 d . . . . .
 H23D H 0.832941 1.110371 1.492515 0.051 Uiso 1 1 calc R . . . .
 C6N C 0.67173(12) 0.7000(3) 1.35501(17) 0.0430(8) Uani 1 1 d . . . . .
 H6NA H 0.662311 0.665834 1.380957 0.052 Uiso 1 1 calc R . . . .
 H6NB H 0.709721 0.695820 1.383383 0.052 Uiso 1 1 calc R . . . .
 C24A C 0.79936(13) 1.1379(3) 1.39347(19) 0.0442(8) Uani 1 1 d . . . . .
 C4A C 0.88648(13) 0.6788(3) 1.52765(17) 0.0382(7) Uani 1 1 d . . . . .
 H4A H 0.901305 0.684430 1.504405 0.046 Uiso 1 1 calc R . . . .
 C16A C 1.00686(13) 1.2909(3) 1.68837(18) 0.0428(8) Uani 1 1 d . . . . .
 H16A H 1.013294 1.371291 1.693260 0.051 Uiso 1 1 calc R . . . .
 C9M C 0.84848(14) 0.6452(3) 1.18396(19) 0.0458(8) Uani 1 1 d . . . . .
 H9MA H 0.810339 0.642749 1.153825 0.055 Uiso 1 1 calc R . . . .
 H9MB H 0.858502 0.638695 1.155462 0.055 Uiso 1 1 calc R . . . .
 C1N C 0.65448(13) 0.8277(3) 1.33921(18) 0.0469(8) Uani 1 1 d . . . . .
 H1NC H 0.670328 0.869562 1.381943 0.056 Uiso 1 1 calc R . . . .
 H1ND H 0.666405 0.863902 1.316639 0.056 Uiso 1 1 calc R . . . .
 C22A C 0.79583(11) 0.9533(3) 1.44650(17) 0.0375(7) Uani 1 1 d . . . . .
 H22C H 0.779605 0.930883 1.466105 0.045 Uiso 1 1 calc R . . . .
 H22D H 0.772433 0.928099 1.398647 0.045 Uiso 1 1 calc R . . . .
 C24B C 0.63366(16) 0.4065(3) 0.9754(2) 0.0513(9) Uani 1 1 d . . . . .
 C11A C 0.91225(14) 0.7094(3) 1.64586(18) 0.0429(8) Uani 1 1 d . . . . .
 H11D H 0.940325 0.732599 1.692702 0.064 Uiso 1 1 calc GR . . . .
 H11E H 0.903336 0.628792 1.644901 0.064 Uiso 1 1 calc GR . . . .
 H11F H 0.881997 0.757921 1.626747 0.064 Uiso 1 1 calc GR . . . .
 C11B C 0.67312(14) 0.9877(3) 1.08210(17) 0.0475(8) Uani 1 1 d . . . . .
 H11A H 0.693617 0.948804 1.072670 0.071 Uiso 1 1 calc GR . . . .
 H11B H 0.694060 0.997733 1.131044 0.071 Uiso 1 1 calc GR . . . .
 H11C H 0.662103 1.063096 1.059973 0.071 Uiso 1 1 calc GR . . . .
 C2M C 0.88128(14) 1.2110(3) 1.2977(2) 0.0531(9) Uani 1 1 d . . . . .
 H2MA H 0.898801 1.217292 1.278482 0.064 Uiso 1 1 calc R . . . .
 H2MB H 0.895387 1.271611 1.332550 0.064 Uiso 1 1 calc R . . . .
 C10A C 0.98024(13) 0.6519(3) 1.63639(18) 0.0426(8) Uani 1 1 d . . . . .
 H10D H 0.992851 0.665635 1.611719 0.064 Uiso 1 1 calc GR . . . .
 H10E H 0.972715 0.569949 1.634511 0.064 Uiso 1 1 calc GR . . . .
 H10F H 1.006654 0.675460 1.683664 0.064 Uiso 1 1 calc GR . . . .
 C10M C 0.87133(15) 0.5421(3) 1.2340(2) 0.0498(9) Uani 1 1 d . . . . .
 H10I H 0.857361 0.469201 1.208187 0.060 Uiso 1 1 calc R . . . .
 H10J H 0.909304 0.540814 1.261727 0.060 Uiso 1 1 calc R . . . .
 C1M C 0.82230(15) 1.2314(3) 1.2406(2) 0.0554(10) Uani 1 1 d . . . . .
 H1MC H 0.805272 1.235739 1.260534 0.066 Uiso 1 1 calc R . . . .
 H1MD H 0.816733 1.305502 1.217829 0.066 Uiso 1 1 calc R . . . .
 C25B C 0.60136(16) 0.3641(4) 0.90246(19) 0.0555(9) Uani 1 1 d . . . . .
 H25A H 0.582565 0.428935 0.871403 0.083 Uiso 1 1 calc GR . . . .
 H25B H 0.576722 0.306081 0.893818 0.083 Uiso 1 1 calc GR . . . .
 H25C H 0.624098 0.330056 0.895403 0.083 Uiso 1 1 calc GR . . . .
 C11M C 0.85779(15) 0.5519(3) 1.2804(2) 0.0495(9) Uani 1 1 d . . . . .
 H11I H 0.873514 0.486920 1.312754 0.059 Uiso 1 1 calc R . . . .
 H11J H 0.819892 0.547167 1.252845 0.059 Uiso 1 1 calc R . . . .
 C6M C 0.79786(15) 1.1325(3) 1.1878(2) 0.0569(10) Uani 1 1 d . . . . .
 H6MA H 0.812506 1.133066 1.164661 0.068 Uiso 1 1 calc R . . . .
 H6MB H 0.760176 1.145068 1.153257 0.068 Uiso 1 1 calc R . . . .
 C26A C 0.84075(15) 1.1976(3) 1.4116(2) 0.0543(9) Uani 1 1 d . . . . .
 H26C H 0.869548 1.208241 1.458130 0.065 Uiso 1 1 calc R . . . .
 H26D H 0.841103 1.229020 1.377961 0.065 Uiso 1 1 calc R . . . .
 C27B C 0.7168(10) 0.4480(15) 0.9991(18) 0.058(3) Uani 0.433(11) 1 d D . P A 1
 H27A H 0.702274 0.433599 0.951923 0.070 Uiso 0.433(11) 1 calc R . P A 1
 H27B H 0.745758 0.502859 1.020005 0.070 Uiso 0.433(11) 1 calc R . P A 1
 C28A C 0.75919(17) 1.2727(4) 1.4529(2) 0.0602(10) Uani 1 1 d . . . . .
 H28A H 0.790754 1.301969 1.492656 0.072 Uiso 1 1 calc R . . . .
 C3A C 0.87098(16) 0.5493(3) 1.5231(2) 0.0526(9) Uani 1 1 d . . . . .
 H3AA H 0.889222 0.520930 1.569644 0.063 Uiso 1 1 calc R . . . .
 H3AB H 0.833544 0.546412 1.499082 0.063 Uiso 1 1 calc R . . . .
 C27A C 0.75436(15) 1.1445(4) 1.4442(2) 0.0536(9) Uani 1 1 d . . . . .
 H27G H 0.720610 1.125691 1.399880 0.064 Uiso 1 1 calc R . . . .
 H27H H 0.755087 1.110177 1.479902 0.064 Uiso 1 1 calc R . . . .
 C26B C 0.6275(2) 0.3584(4) 1.0177(3) 0.0803(15) Uani 1 1 d . . . . .
 H26A H 0.603155 0.298436 1.002082 0.096 Uiso 1 1 calc R . . . .
 H26B H 0.647575 0.384807 1.063051 0.096 Uiso 1 1 calc R . . . .
 C2A C 0.88188(18) 0.4677(4) 1.4885(2) 0.0629(11) Uani 1 1 d . . . . .
 H2A H 0.864179 0.396273 1.475090 0.075 Uiso 1 1 calc R . . . .
 C25A C 0.75076(15) 1.1213(4) 1.31900(19) 0.0539(9) Uani 1 1 d . . . . .
 H25D H 0.745740 1.039179 1.307845 0.081 Uiso 1 1 calc GR . . . .
 H25E H 0.754971 1.162474 1.289665 0.081 Uiso 1 1 calc GR . . . .
 H25F H 0.720639 1.151590 1.312107 0.081 Uiso 1 1 calc GR . . . .
 C29A C 0.72250(19) 1.3502(4) 1.4089(2) 0.0688(12) Uani 1 1 d . . . . .
 H29G H 0.690344 1.324703 1.368485 0.083 Uiso 1 1 calc R . . . .
 H29H H 0.728891 1.429991 1.418558 0.083 Uiso 1 1 calc R . . . .
 C1A C 0.9133(2) 0.4819(4) 1.4740(2) 0.0713(13) Uani 1 1 d . . . . .
 H1AA H 0.932211 0.551339 1.485989 0.086 Uiso 1 1 calc R . . . .
 H1AB H 0.916627 0.422565 1.451698 0.086 Uiso 1 1 calc R . . . .
 C28B C 0.7362(5) 0.3341(10) 1.0393(6) 0.053(3) Uani 0.433(11) 1 d D . P A 1
 H28B H 0.748945 0.333574 1.084507 0.063 Uiso 0.433(11) 1 calc R . P A 1
 C29B C 0.7354(4) 0.2378(9) 1.0119(6) 0.068(3) Uani 0.433(11) 1 d D . P A 1
 H29A H 0.722700 0.237554 0.966661 0.082 Uiso 0.433(11) 1 calc R . P A 1
 H29B H 0.747480 0.168589 1.037307 0.082 Uiso 0.433(11) 1 calc R . P A 1
 C29C C 0.7995(4) 0.3647(9) 1.0801(5) 0.061(3) Uani 0.407(11) 1 d D . P A 2
 H29C H 0.819187 0.433649 1.096854 0.074 Uiso 0.407(11) 1 calc R . P A 2
 H29D H 0.815993 0.293011 1.099933 0.074 Uiso 0.407(11) 1 calc R . P A 2
 C28C C 0.7499(5) 0.3686(12) 1.0298(8) 0.067(4) Uani 0.407(11) 1 d D . P A 2
 H28C H 0.732286 0.297083 1.015230 0.080 Uiso 0.407(11) 1 calc R . P A 2
 C28D C 0.7607(9) 0.485(2) 1.0268(12) 0.056(8) Uani 0.160(8) 1 d D . P A 3
 H28D H 0.782925 0.477002 1.074562 0.068 Uiso 0.160(8) 1 calc R . P A 3
 C29D C 0.7796(10) 0.543(3) 1.0034(15) 0.074(10) Uani 0.160(8) 1 d D . P A 3
 H29E H 0.759442 0.553874 0.956131 0.089 Uiso 0.160(8) 1 calc R . P A 3
 H29F H 0.813387 0.574017 1.033854 0.089 Uiso 0.160(8) 1 calc R . P A 3
 C27C C 0.7164(11) 0.477(2) 0.9911(18) 0.058(3) Uani 0.407(11) 1 d D . P A 2
 H27C H 0.698679 0.468235 0.942390 0.070 Uiso 0.407(11) 1 calc R . P A 2
 H27D H 0.739214 0.545313 1.007828 0.070 Uiso 0.407(11) 1 calc R . P A 2
 C27D C 0.7072(13) 0.427(3) 0.987(3) 0.058(3) Uani 0.160(8) 1 d D . P A 3
 H27E H 0.711306 0.346833 1.003533 0.070 Uiso 0.160(8) 1 calc R . P A 3
 H27F H 0.689627 0.424056 0.938453 0.070 Uiso 0.160(8) 1 calc R . P A 3


_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
 O3B C19B 1.259(3) . ?
 O4B C21B 1.256(3) . ?
 O1A C7A 1.217(4) . ?
 O3A C19A 1.265(3) . ?
 O4A C21A 1.262(3) . ?
 O1B C7B 1.216(3) . ?
 O2A C12A 1.222(4) . ?
 O2B C12B 1.212(4) . ?
 N1N C4N 1.503(4) . ?
 N1N C7N 1.497(4) . ?
 N1M C7M 1.496(4) . ?
 N1M C4M 1.495(4) . ?
 C21B C20B 1.402(4) . ?
 C21B C6B 1.531(4) . ?
 C7B C6B 1.520(4) . ?
 C7B C8B 1.513(4) . ?
 C19B C20B 1.388(4) . ?
 C19B C8B 1.543(4) . ?
 C7A C8A 1.513(4) . ?
 C7A C6A 1.518(4) . ?
 C20A C19A 1.398(4) . ?
 C20A C21A 1.400(4) . ?
 C13A C14A 1.398(4) . ?
 C13A C12A 1.502(4) . ?
 C13A C18A 1.390(4) . ?
 C18B C13B 1.399(4) . ?
 C18B C17B 1.384(5) . ?
 C13B C14B 1.395(4) . ?
 C13B C12B 1.501(4) . ?
 C14A C15A 1.384(5) . ?
 C2B C1B 1.304(5) . ?
 C2B C3B 1.499(4) . ?
 C6B C22B 1.526(4) . ?
 C6B C5B 1.555(4) . ?
 C4N C5N 1.523(4) . ?
 C4N C3N 1.512(5) . ?
 C12N C7N 1.529(4) . ?
 C12N C11N 1.522(4) . ?
 C7N C8N 1.517(4) . ?
 C19A C8A 1.536(4) . ?
 C9B C4B 1.573(4) . ?
 C9B C8B 1.600(4) . ?
 C9B C10B 1.533(5) . ?
 C9B C11B 1.528(5) . ?
 C14B C15B 1.384(5) . ?
 C21A C6A 1.548(4) . ?
 C8A C12A 1.549(4) . ?
 C8A C9A 1.604(4) . ?
 C15A C16A 1.378(5) . ?
 C22B C23B 1.538(5) . ?
 C4B C5B 1.524(4) . ?
 C4B C3B 1.540(4) . ?
 C5N C6N 1.529(5) . ?
 C12B C8B 1.555(4) . ?
 C6A C5A 1.542(4) . ?
 C6A C22A 1.532(4) . ?
 C17B C16B 1.377(5) . ?
 C11N C10N 1.522(5) . ?
 C7M C8M 1.522(4) . ?
 C7M C12M 1.524(5) . ?
 C4M C3M 1.514(5) . ?
 C4M C5M 1.518(4) . ?
 C16B C15B 1.381(5) . ?
 C18A C17A 1.383(5) . ?
 C8M C9M 1.524(5) . ?
 C12M C11M 1.523(5) . ?
 C9A C4A 1.565(5) . ?
 C9A C11A 1.527(4) . ?
 C9A C10A 1.534(4) . ?
 C3N C2N 1.532(4) . ?
 C2N C1N 1.515(5) . ?
 C5A C4A 1.528(4) . ?
 C17A C16A 1.378(5) . ?
 C8N C9N 1.521(5) . ?
 C10N C9N 1.517(5) . ?
 C3M C2M 1.518(5) . ?
 C5M C6M 1.522(5) . ?
 C23B C24B 1.498(6) . ?
 C23B C27B 1.541(12) . ?
 C23B C27C 1.569(14) . ?
 C23B C27D 1.560(17) . ?
 C23A C24A 1.484(5) . ?
 C23A C22A 1.542(5) . ?
 C23A C27A 1.570(5) . ?
 C6N C1N 1.520(5) . ?
 C24A C26A 1.321(5) . ?
 C24A C25A 1.509(5) . ?
 C4A C3A 1.541(5) . ?
 C9M C10M 1.523(5) . ?
 C24B C25B 1.497(5) . ?
 C24B C26B 1.328(6) . ?
 C2M C1M 1.527(5) . ?
 C10M C11M 1.505(5) . ?
 C1M C6M 1.521(6) . ?
 C27B C28B 1.513(15) . ?
 C28A C27A 1.470(6) . ?
 C28A C29A 1.325(6) . ?
 C3A C2A 1.471(6) . ?
 C2A C1A 1.318(7) . ?
 C28B C29B 1.287(12) . ?
 C29C C28C 1.279(13) . ?
 C28C C27C 1.526(15) . ?
 C28D C29D 1.286(18) . ?
 C28D C27D 1.516(18) . ?

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
 C7N N1N C4N 117.7(2) . . ?
 C4M N1M C7M 117.9(2) . . ?
 O4B C21B C20B 124.2(2) . . ?
 O4B C21B C6B 116.3(2) . . ?
 C20B C21B C6B 119.4(2) . . ?
 O1B C7B C6B 123.7(2) . . ?
 O1B C7B C8B 121.5(3) . . ?
 C8B C7B C6B 114.1(2) . . ?
 O3B C19B C20B 125.3(3) . . ?
 O3B C19B C8B 115.3(2) . . ?
 C20B C19B C8B 119.4(2) . . ?
 C19B C20B C21B 123.9(2) . . ?
 O1A C7A C8A 121.7(3) . . ?
 O1A C7A C6A 123.2(3) . . ?
 C8A C7A C6A 114.6(2) . . ?
 C19A C20A C21A 124.1(3) . . ?
 C14A C13A C12A 123.8(3) . . ?
 C18A C13A C14A 118.8(3) . . ?
 C18A C13A C12A 117.4(3) . . ?
 C17B C18B C13B 120.1(3) . . ?
 C18B C13B C12B 117.2(3) . . ?
 C14B C13B C18B 118.4(3) . . ?
 C14B C13B C12B 124.4(3) . . ?
 C15A C14A C13A 120.2(3) . . ?
 C1B C2B C3B 125.8(3) . . ?
 C21B C6B C5B 105.3(2) . . ?
 C7B C6B C21B 113.7(2) . . ?
 C7B C6B C22B 112.0(2) . . ?
 C7B C6B C5B 101.1(2) . . ?
 C22B C6B C21B 112.3(2) . . ?
 C22B C6B C5B 111.7(2) . . ?
 N1N C4N C5N 111.5(2) . . ?
 N1N C4N C3N 107.5(2) . . ?
 C3N C4N C5N 111.8(3) . . ?
 C11N C12N C7N 110.8(3) . . ?
 N1N C7N C12N 108.5(2) . . ?
 N1N C7N C8N 111.9(2) . . ?
 C8N C7N C12N 111.1(2) . . ?
 O3A C19A C20A 124.7(3) . . ?
 O3A C19A C8A 116.1(2) . . ?
 C20A C19A C8A 119.2(2) . . ?
 C4B C9B C8B 108.8(2) . . ?
 C10B C9B C4B 108.6(2) . . ?
 C10B C9B C8B 109.5(2) . . ?
 C11B C9B C4B 109.5(3) . . ?
 C11B C9B C8B 110.6(2) . . ?
 C11B C9B C10B 109.8(3) . . ?
 C15B C14B C13B 120.8(3) . . ?
 O4A C21A C20A 124.2(3) . . ?
 O4A C21A C6A 116.3(2) . . ?
 C20A C21A C6A 119.4(2) . . ?
 C7A C8A C19A 111.5(2) . . ?
 C7A C8A C12A 109.7(2) . . ?
 C7A C8A C9A 104.3(2) . . ?
 C19A C8A C12A 106.0(2) . . ?
 C19A C8A C9A 110.9(2) . . ?
 C12A C8A C9A 114.6(2) . . ?
 C16A C15A C14A 120.4(3) . . ?
 C6B C22B C23B 116.2(2) . . ?
 C5B C4B C9B 113.2(2) . . ?
 C5B C4B C3B 108.9(2) . . ?
 C3B C4B C9B 113.0(3) . . ?
 C4N C5N C6N 111.1(2) . . ?
 O2B C12B C13B 118.5(3) . . ?
 O2B C12B C8B 122.0(3) . . ?
 C13B C12B C8B 119.4(2) . . ?
 C7B C8B C19B 110.8(2) . . ?
 C7B C8B C9B 105.9(2) . . ?
 C7B C8B C12B 109.4(2) . . ?
 C19B C8B C9B 110.1(2) . . ?
 C19B C8B C12B 106.4(2) . . ?
 C12B C8B C9B 114.4(2) . . ?
 C7A C6A C21A 111.9(2) . . ?
 C7A C6A C5A 102.5(2) . . ?
 C7A C6A C22A 112.5(2) . . ?
 C5A C6A C21A 106.8(2) . . ?
 C22A C6A C21A 113.8(2) . . ?
 C22A C6A C5A 108.5(2) . . ?
 C16B C17B C18B 120.9(3) . . ?
 C12N C11N C10N 110.3(3) . . ?
 N1M C7M C8M 111.7(2) . . ?
 N1M C7M C12M 107.3(2) . . ?
 C8M C7M C12M 111.6(3) . . ?
 N1M C4M C3M 108.2(3) . . ?
 N1M C4M C5M 111.5(2) . . ?
 C3M C4M C5M 112.1(3) . . ?
 C4B C5B C6B 113.8(2) . . ?
 C17B C16B C15B 119.6(3) . . ?
 O2A C12A C13A 118.6(3) . . ?
 O2A C12A C8A 122.1(3) . . ?
 C13A C12A C8A 119.3(2) . . ?
 C17A C18A C13A 120.3(3) . . ?
 C7M C8M C9M 110.6(3) . . ?
 C11M C12M C7M 110.8(3) . . ?
 C4A C9A C8A 108.0(2) . . ?
 C11A C9A C8A 109.7(3) . . ?
 C11A C9A C4A 111.0(3) . . ?
 C11A C9A C10A 109.5(3) . . ?
 C10A C9A C8A 110.2(2) . . ?
 C10A C9A C4A 108.5(3) . . ?
 C4N C3N C2N 111.6(3) . . ?
 C16B C15B C14B 120.1(3) . . ?
 C1N C2N C3N 111.3(3) . . ?
 C4A C5A C6A 113.4(2) . . ?
 C16A C17A C18A 120.5(3) . . ?
 C2B C3B C4B 112.2(3) . . ?
 C7N C8N C9N 110.3(3) . . ?
 C9N C10N C11N 110.6(3) . . ?
 C4M C3M C2M 110.9(3) . . ?
 C4M C5M C6M 109.9(3) . . ?
 C10N C9N C8N 111.6(3) . . ?
 C22B C23B C27B 114.4(7) . . ?
 C22B C23B C27C 100.3(7) . . ?
 C22B C23B C27D 118(2) . . ?
 C24B C23B C22B 116.1(3) . . ?
 C24B C23B C27B 108.0(10) . . ?
 C24B C23B C27C 118.1(13) . . ?
 C24B C23B C27D 95.6(11) . . ?
 C24A C23A C22A 113.9(3) . . ?
 C24A C23A C27A 110.7(3) . . ?
 C22A C23A C27A 110.4(3) . . ?
 C1N C6N C5N 111.5(3) . . ?
 C23A C24A C25A 118.2(3) . . ?
 C26A C24A C23A 119.4(3) . . ?
 C26A C24A C25A 122.4(4) . . ?
 C5A C4A C9A 113.0(3) . . ?
 C5A C4A C3A 109.2(3) . . ?
 C3A C4A C9A 113.8(3) . . ?
 C17A C16A C15A 119.8(3) . . ?
 C10M C9M C8M 111.2(3) . . ?
 C2N C1N C6N 110.3(3) . . ?
 C6A C22A C23A 116.7(3) . . ?
 C25B C24B C23B 118.4(3) . . ?
 C26B C24B C23B 121.6(4) . . ?
 C26B C24B C25B 120.0(4) . . ?
 C3M C2M C1M 112.2(3) . . ?
 C11M C10M C9M 110.5(3) . . ?
 C6M C1M C2M 110.7(3) . . ?
 C10M C11M C12M 111.2(3) . . ?
 C1M C6M C5M 111.0(3) . . ?
 C28B C27B C23B 108.7(11) . . ?
 C29A C28A C27A 125.7(5) . . ?
 C2A C3A C4A 116.9(3) . . ?
 C28A C27A C23A 112.8(3) . . ?
 C1A C2A C3A 128.8(4) . . ?
 C29B C28B C27B 121.1(15) . . ?
 C29C C28C C27C 127.4(18) . . ?
 C29D C28D C27D 129(3) . . ?
 C28C C27C C23B 113.1(13) . . ?
 C28D C27D C23B 108.1(16) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
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