#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:02:55 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301187 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/46/1574693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574693
loop_
_publ_author_name
'Cheng, Yu'
'Zhao, Zihe'
'Xu, Xiaowei'
'Ren, Chunxiao'
'Wei, Xiaohui'
'Yang, Yanxiang'
'Li, Jin'
'Jiang, Daqiang'
'Zhang, Kunyu'
'Wang, Bin'
'Luo, Yi'
_publ_section_title
;
 Efficient synthesis of polylactide and copolymers under industrial
 conditions by multinuclear β-ketoimide zinc complexes
;
_journal_issue                   26
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3030
_journal_page_last               3040
_journal_paper_doi               10.1039/D4PY01486C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C41 H41 N3 O5 Zn2), C1 H2 Cl2'
_chemical_formula_sum            'C83 H84 Cl2 N6 O10 Zn4'
_chemical_formula_weight         1657.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                76.404(2)
_cell_angle_beta                 85.521(2)
_cell_angle_gamma                84.815(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3644(6)
_cell_length_b                   16.4964(7)
_cell_length_c                   17.4218(7)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      79.51
_cell_measurement_theta_min      2.61
_cell_volume                     3711.6(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            170060
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.665
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8056.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15857
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+2.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14054
_reflns_number_total             15857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py01486c2.cif
_cod_data_source_block           cu_240824lulgpz192038_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574691--1574693.cif.
;
_cod_database_code               1574693
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.741
_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
 Cl1A-C80A \\sim Cl2A-C80A \\sim Cl2-C80 \\sim Cl1-C80
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C80 \\sim Cl1A \\sim Cl2A \\sim C80A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Cl1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O9) = Uanis(C81)
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C80A)=Sof(H80C)=Sof(H80D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(1)
5.a Riding coordinates:
 C20(H20A,H20B,H20C)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C30(H30A,H30B), C31(H31A,H31B), C52(H52A,
 H52B), C53(H53A,H53B), C71(H71A,H71B), C72(H72A,H72B), C80(H80A,H80B),
 C80A(H80C,H80D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22),
 C25(H25), C26(H26), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C44(H44),
  C47(H47), C48(H48), C55(H55), C56(H56), C57(H57), C58(H58), C63(H63),
 C66(H66), C67(H67), C74(H74), C75(H75), C76(H76), C77(H77), C81(H81)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C61(H61A,H61B,
 H61C), C68(H68A,H68B,H68C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.36729(2) 0.63228(2) 0.46750(2) 0.02588(7) Uani 1 1 d . . . . .
Zn2 Zn 0.43711(2) 0.46923(2) 0.58870(2) 0.02615(7) Uani 1 1 d . . . . .
O1 O 0.40746(10) 0.50307(8) 0.47153(7) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.31253(12) 0.74652(9) 0.46384(9) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.39147(11) 0.59196(8) 0.58199(8) 0.0311(3) Uani 1 1 d . . . . .
O4 O 0.50126(11) 0.35224(8) 0.60684(8) 0.0288(3) Uani 1 1 d . . . . .
O10 O 0.28907(13) 0.43225(11) 0.62185(10) 0.0468(4) Uani 1 1 d . . . . .
N1 N 0.26118(13) 0.61155(11) 0.39861(10) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.48628(13) 0.48003(11) 0.69464(9) 0.0296(3) Uani 1 1 d . . . . .
N6 N 0.15846(18) 0.36112(18) 0.60737(15) 0.0598(6) Uani 1 1 d . . . . .
C1 C 0.2645(2) 0.25725(17) 0.4251(2) 0.0567(7) Uani 1 1 d . . . . .
H1A H 0.295852 0.242393 0.377060 0.085 Uiso 1 1 calc R U . . .
H1B H 0.195666 0.239532 0.434004 0.085 Uiso 1 1 calc R U . . .
H1C H 0.303612 0.229141 0.470455 0.085 Uiso 1 1 calc R U . . .
C2 C 0.26191(18) 0.35060(15) 0.41573(15) 0.0407(5) Uani 1 1 d . . . . .
C3 C 0.33628(16) 0.38559(13) 0.44616(13) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.388684 0.349796 0.472858 0.039 Uiso 1 1 calc R U . . .
C4 C 0.33636(14) 0.47125(12) 0.43874(11) 0.0269(4) Uani 1 1 d . . . . .
C5 C 0.26058(16) 0.52600(13) 0.39758(12) 0.0321(4) Uani 1 1 d . . . . .
C6 C 0.18445(18) 0.48985(16) 0.36909(16) 0.0451(6) Uani 1 1 d . . . . .
H6 H 0.130809 0.524906 0.343367 0.054 Uiso 1 1 calc R U . . .
C7 C 0.18570(19) 0.40438(17) 0.37758(17) 0.0494(6) Uani 1 1 d . . . . .
H7 H 0.133445 0.381925 0.356955 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1987(2) 0.66031(18) 0.26481(14) 0.0486(6) Uani 1 1 d . . . . .
H8A H 0.126211 0.655193 0.265170 0.073 Uiso 1 1 calc R U . . .
H8B H 0.235433 0.608857 0.255841 0.073 Uiso 1 1 calc R U . . .
H8C H 0.218097 0.707763 0.222397 0.073 Uiso 1 1 calc R U . . .
C9 C 0.22422(16) 0.67440(14) 0.34362(12) 0.0346(4) Uani 1 1 d . . . . .
C10 C 0.20979(17) 0.75869(14) 0.35405(13) 0.0361(5) Uani 1 1 d . . . . .
C11 C 0.1442(2) 0.82224(16) 0.29661(15) 0.0468(6) Uani 1 1 d . . . . .
H11A H 0.188029 0.856380 0.255355 0.056 Uiso 1 1 calc R U . . .
H11B H 0.101798 0.792104 0.270176 0.056 Uiso 1 1 calc R U . . .
C12 C 0.07748(19) 0.87913(16) 0.33880(17) 0.0497(6) Uani 1 1 d . . . . .
H12A H 0.040501 0.922293 0.299494 0.060 Uiso 1 1 calc R U . . .
H12B H 0.027443 0.846081 0.374971 0.060 Uiso 1 1 calc R U . . .
C13 C 0.13807(19) 0.92071(15) 0.38510(16) 0.0444(5) Uani 1 1 d . . . . .
C14 C 0.1103(2) 0.99967(17) 0.3988(2) 0.0619(8) Uani 1 1 d . . . . .
H14 H 0.051064 1.029712 0.377146 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1670(3) 1.03506(18) 0.4429(2) 0.0697(9) Uani 1 1 d . . . . .
H15 H 0.146533 1.088846 0.452020 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2546(3) 0.99195(17) 0.4744(2) 0.0631(8) Uani 1 1 d . . . . .
H16 H 0.294757 1.016738 0.504050 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2829(2) 0.91296(15) 0.46238(16) 0.0470(6) Uani 1 1 d . . . . .
H17 H 0.342294 0.883361 0.484137 0.056 Uiso 1 1 calc R U . . .
C18 C 0.22466(17) 0.87639(13) 0.41843(14) 0.0378(5) Uani 1 1 d . . . . .
C19 C 0.25117(16) 0.78827(13) 0.41204(12) 0.0325(4) Uani 1 1 d . . . . .
C20 C 0.4907(2) 0.83146(17) 0.67137(19) 0.0552(7) Uani 1 1 d . . . . .
H20A H 0.492258 0.859403 0.615089 0.083 Uiso 1 1 d R U . . .
H20B H 0.550768 0.843113 0.694649 0.083 Uiso 1 1 d R U . . .
H20C H 0.430358 0.852343 0.698519 0.083 Uiso 1 1 d R U . . .
C21 C 0.48894(19) 0.73854(14) 0.68035(14) 0.0401(5) Uani 1 1 d . . . . .
C22 C 0.43741(17) 0.70805(13) 0.62771(13) 0.0350(4) Uani 1 1 d . . . . .
H22 H 0.403271 0.746272 0.586739 0.042 Uiso 1 1 calc R U . . .
C23 C 0.43526(16) 0.62248(13) 0.63431(11) 0.0290(4) Uani 1 1 d . . . . .
C24 C 0.48348(16) 0.56519(13) 0.69708(11) 0.0306(4) Uani 1 1 d . . . . .
C25 C 0.53777(19) 0.59721(15) 0.74732(13) 0.0400(5) Uani 1 1 d . . . . .
H25 H 0.574042 0.559824 0.787552 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5394(2) 0.68248(16) 0.73925(14) 0.0442(6) Uani 1 1 d . . . . .
H26 H 0.575640 0.702851 0.774683 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4687(2) 0.43182(17) 0.83899(13) 0.0492(6) Uani 1 1 d . . . . .
H27A H 0.532668 0.429347 0.863612 0.074 Uiso 1 1 calc R U . . .
H27B H 0.427195 0.388523 0.870690 0.074 Uiso 1 1 calc R U . . .
H27C H 0.433062 0.486953 0.836153 0.074 Uiso 1 1 calc R U . . .
C28 C 0.48881(16) 0.41732(14) 0.75631(12) 0.0333(4) Uani 1 1 d . . . . .
C29 C 0.50452(16) 0.33094(14) 0.74873(12) 0.0352(5) Uani 1 1 d . . . . .
C30 C 0.5152(2) 0.26498(16) 0.82652(14) 0.0474(6) Uani 1 1 d . . . . .
H30A H 0.549343 0.288593 0.863808 0.057 Uiso 1 1 calc R U . . .
H30B H 0.447256 0.251452 0.850390 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5739(2) 0.18554(17) 0.81548(16) 0.0541(7) Uani 1 1 d . U . . .
H31A H 0.645318 0.196542 0.800771 0.065 Uiso 1 1 calc R U . . .
H31B H 0.571103 0.142555 0.865800 0.065 Uiso 1 1 calc R U . . .
C32 C 0.53174(19) 0.15430(14) 0.75290(18) 0.0513(7) Uani 1 1 d . U . . .
C33 C 0.5195(2) 0.07056(17) 0.7569(2) 0.0687(10) Uani 1 1 d . . . . .
H33 H 0.535805 0.029907 0.803555 0.082 Uiso 1 1 calc R U . . .
C34 C 0.4849(3) 0.04568(16) 0.6957(3) 0.0736(11) Uani 1 1 d . . . . .
H34 H 0.477322 -0.012019 0.700345 0.088 Uiso 1 1 calc R U . . .
C35 C 0.4601(2) 0.10287(17) 0.6264(2) 0.0671(9) Uani 1 1 d . . . . .
H35 H 0.437114 0.084532 0.583556 0.081 Uiso 1 1 calc R U . . .
C36 C 0.46960(19) 0.18756(15) 0.62062(18) 0.0491(6) Uani 1 1 d . . . . .
H36 H 0.452993 0.227483 0.573592 0.059 Uiso 1 1 calc R U . . .
C37 C 0.50322(17) 0.21339(13) 0.68347(15) 0.0393(5) Uani 1 1 d . . . . .
C38 C 0.50589(15) 0.30378(12) 0.67988(13) 0.0316(4) Uani 1 1 d . . . . .
C39 C 0.2549(2) 0.36925(17) 0.61844(15) 0.0473(6) Uani 1 1 d . . . . .
H39 H 0.299789 0.320426 0.624015 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0882(3) 0.4308(3) 0.5942(4) 0.1161(18) Uani 1 1 d . . . . .
H40A H 0.047578 0.432168 0.643272 0.174 Uiso 1 1 calc R U . . .
H40B H 0.044233 0.426810 0.552986 0.174 Uiso 1 1 calc R U . . .
H40C H 0.123738 0.482010 0.577177 0.174 Uiso 1 1 calc R U . . .
C41 C 0.1268(3) 0.2792(3) 0.6099(2) 0.0885(13) Uani 1 1 d . . . . .
H41A H 0.185876 0.239154 0.612270 0.133 Uiso 1 1 calc R U . . .
H41B H 0.091374 0.280982 0.562294 0.133 Uiso 1 1 calc R U . . .
H41C H 0.081572 0.261899 0.656871 0.133 Uiso 1 1 calc R U . . .
Zn3 Zn 0.87115(2) 0.13644(2) 0.96486(2) 0.02225(6) Uani 1 1 d . . . . .
Zn4 Zn 1.00420(2) -0.00501(2) 0.90431(2) 0.02332(7) Uani 1 1 d . . . . .
O5 O 0.82289(11) 0.25383(8) 0.93724(8) 0.0306(3) Uani 1 1 d . . . . .
O6 O 0.89848(9) 0.00162(8) 0.99174(7) 0.0222(2) Uani 1 1 d . . . . .
O7 O 0.97144(10) 0.12250(8) 0.87773(8) 0.0255(3) Uani 1 1 d . . . . .
O8 O 1.06475(10) -0.12393(8) 0.92720(7) 0.0244(3) Uani 1 1 d . . . . .
O9 O 0.90027(12) -0.03069(11) 0.82712(9) 0.0413(3) Uani 1 1 d . . . . .
N3 N 0.72989(12) 0.10259(10) 1.00363(9) 0.0248(3) Uani 1 1 d . . . . .
N4 N 1.12349(12) 0.02860(10) 0.82657(9) 0.0250(3) Uani 1 1 d . . . . .
N5 N 0.80582(16) -0.11897(14) 0.78779(13) 0.0462(5) Uani 1 1 d . . . . .
C42 C 0.71192(18) -0.24265(14) 0.99890(15) 0.0410(5) Uani 1 1 d . . . . .
H42A H 0.698981 -0.277601 1.052000 0.061 Uiso 1 1 calc R U . . .
H42B H 0.776741 -0.261737 0.976289 0.061 Uiso 1 1 calc R U . . .
H42C H 0.658244 -0.246967 0.965142 0.061 Uiso 1 1 calc R U . . .
C43 C 0.71469(15) -0.15304(12) 1.00392(12) 0.0289(4) Uani 1 1 d . . . . .
C44 C 0.80533(14) -0.11642(12) 0.99736(11) 0.0257(4) Uani 1 1 d . . . . .
H44 H 0.866190 -0.149149 0.990604 0.031 Uiso 1 1 calc R U . . .
C45 C 0.81000(13) -0.03349(11) 1.00034(10) 0.0227(3) Uani 1 1 d . . . . .
C46 C 0.72060(14) 0.01611(12) 1.01123(11) 0.0246(4) Uani 1 1 d . . . . .
C47 C 0.62959(15) -0.02099(13) 1.01736(13) 0.0313(4) Uani 1 1 d . . . . .
H47 H 0.568365 0.011438 1.023711 0.038 Uiso 1 1 calc R U . . .
C48 C 0.62631(15) -0.10375(13) 1.01443(13) 0.0323(4) Uani 1 1 d . . . . .
H48 H 0.563201 -0.127385 1.019627 0.039 Uiso 1 1 calc R U . . .
C49 C 0.60125(17) 0.11158(14) 1.11101(13) 0.0363(5) Uani 1 1 d . . . . .
H49A H 0.604147 0.140271 1.153983 0.054 Uiso 1 1 calc R U . . .
H49B H 0.623230 0.052315 1.129434 0.054 Uiso 1 1 calc R U . . .
H49C H 0.532006 0.116725 1.094649 0.054 Uiso 1 1 calc R U . . .
C50 C 0.67015(14) 0.15108(12) 1.04106(11) 0.0266(4) Uani 1 1 d . . . . .
C51 C 0.67123(15) 0.24072(13) 1.02120(12) 0.0293(4) Uani 1 1 d . . . . .
C52 C 0.57995(17) 0.29213(14) 1.04909(14) 0.0385(5) Uani 1 1 d . . . . .
H52A H 0.529024 0.302528 1.008892 0.046 Uiso 1 1 calc R U . . .
H52B H 0.549700 0.258525 1.098769 0.046 Uiso 1 1 calc R U . . .
C53 C 0.60342(19) 0.37500(15) 1.06329(14) 0.0419(5) Uani 1 1 d . . . . .
H53A H 0.539645 0.408662 1.070354 0.050 Uiso 1 1 calc R U . . .
H53B H 0.639210 0.365083 1.112691 0.050 Uiso 1 1 calc R U . . .
C54 C 0.66672(18) 0.42303(14) 0.99650(13) 0.0377(5) Uani 1 1 d . . . . .
C55 C 0.6636(2) 0.51011(15) 0.97856(15) 0.0491(6) Uani 1 1 d . . . . .
H55 H 0.617275 0.540283 1.007666 0.059 Uiso 1 1 calc R U . . .
C56 C 0.7259(3) 0.55300(15) 0.92002(17) 0.0554(7) Uani 1 1 d . . . . .
H56 H 0.720964 0.612412 0.907731 0.066 Uiso 1 1 calc R U . . .
C57 C 0.7965(2) 0.50985(15) 0.87833(16) 0.0518(6) Uani 1 1 d . . . . .
H57 H 0.840678 0.539400 0.838230 0.062 Uiso 1 1 calc R U . . .
C58 C 0.80132(19) 0.42332(14) 0.89609(14) 0.0399(5) Uani 1 1 d . . . . .
H58 H 0.850057 0.393654 0.868308 0.048 Uiso 1 1 calc R U . . .
C59 C 0.73617(16) 0.37887(13) 0.95389(12) 0.0316(4) Uani 1 1 d . . . . .
C60 C 0.74390(15) 0.28537(12) 0.97132(11) 0.0275(4) Uani 1 1 d . . . . .
C61 C 1.1582(2) 0.37509(15) 0.81690(17) 0.0510(6) Uani 1 1 d . . . . .
H61A H 1.097226 0.407990 0.796499 0.076 Uiso 1 1 calc R U . . .
H61B H 1.216970 0.395828 0.783163 0.076 Uiso 1 1 calc R U . . .
H61C H 1.165670 0.380347 0.871000 0.076 Uiso 1 1 calc R U . . .
C62 C 1.15033(18) 0.28439(13) 0.81694(13) 0.0361(5) Uani 1 1 d . . . . .
C63 C 1.06161(16) 0.24597(12) 0.84424(11) 0.0302(4) Uani 1 1 d . . . . .
H63 H 1.005420 0.277841 0.861801 0.036 Uiso 1 1 calc R U . . .
C64 C 1.05339(14) 0.16205(12) 0.84638(10) 0.0251(4) Uani 1 1 d . . . . .
C65 C 1.13519(15) 0.11494(12) 0.81592(11) 0.0265(4) Uani 1 1 d . . . . .
C66 C 1.22495(16) 0.15351(14) 0.79110(12) 0.0335(4) Uani 1 1 d . . . . .
H66 H 1.281654 0.122227 0.773467 0.040 Uiso 1 1 calc R U . . .
C67 C 1.23252(17) 0.23630(15) 0.79181(13) 0.0384(5) Uani 1 1 d . . . . .
H67 H 1.294420 0.260947 0.774990 0.046 Uiso 1 1 calc R U . . .
C68 C 1.20130(19) 0.02035(15) 0.69612(13) 0.0408(5) Uani 1 1 d . . . . .
H68A H 1.274798 0.010728 0.693918 0.061 Uiso 1 1 calc R U . . .
H68B H 1.182575 0.080621 0.683756 0.061 Uiso 1 1 calc R U . . .
H68C H 1.173959 -0.005039 0.657492 0.061 Uiso 1 1 calc R U . . .
C69 C 1.15888(14) -0.01871(13) 0.77836(11) 0.0280(4) Uani 1 1 d . . . . .
C70 C 1.15355(15) -0.10928(13) 0.79955(11) 0.0288(4) Uani 1 1 d . . . . .
C71 C 1.1959(2) -0.15827(15) 0.73816(13) 0.0425(5) Uani 1 1 d . . . . .
H71A H 1.141792 -0.161931 0.703685 0.051 Uiso 1 1 calc R U . . .
H71B H 1.249726 -0.127446 0.704485 0.051 Uiso 1 1 calc R U . . .
C72 C 1.23818(19) -0.24574(15) 0.77545(15) 0.0454(6) Uani 1 1 d . . . . .
H72A H 1.257911 -0.276511 0.733547 0.054 Uiso 1 1 calc R U . . .
H72B H 1.299167 -0.242420 0.803042 0.054 Uiso 1 1 calc R U . . .
C73 C 1.16303(18) -0.29197(15) 0.83275(15) 0.0407(5) Uani 1 1 d . . . . .
C74 C 1.1530(2) -0.37757(17) 0.8440(2) 0.0596(8) Uani 1 1 d . . . . .
H74 H 1.195710 -0.409140 0.813846 0.072 Uiso 1 1 calc R U . . .
C75 C 1.0821(3) -0.41686(17) 0.8982(2) 0.0697(9) Uani 1 1 d . . . . .
H75 H 1.075806 -0.475018 0.904729 0.084 Uiso 1 1 calc R U . . .
C76 C 1.0201(2) -0.37199(16) 0.9432(2) 0.0584(7) Uani 1 1 d . . . . .
H76 H 0.970411 -0.399037 0.979902 0.070 Uiso 1 1 calc R U . . .
C77 C 1.03047(18) -0.28765(14) 0.93459(15) 0.0402(5) Uani 1 1 d . . . . .
H77 H 0.989246 -0.257417 0.966877 0.048 Uiso 1 1 calc R U . . .
C78 C 1.10076(16) -0.24645(13) 0.87906(13) 0.0322(4) Uani 1 1 d . . . . .
C79 C 1.10953(14) -0.15524(12) 0.86844(11) 0.0258(4) Uani 1 1 d . . . . .
C81 C 0.88930(19) -0.09607(16) 0.81062(14) 0.0413(3) Uani 1 1 d . . . . .
H81 H 0.946277 -0.135338 0.814316 0.050 Uiso 1 1 calc R U . . .
C82 C 0.8047(4) -0.1982(3) 0.7663(3) 0.1015(15) Uani 1 1 d . . . . .
H82A H 0.784441 -0.188632 0.711813 0.152 Uiso 1 1 calc R U . . .
H82B H 0.756875 -0.232730 0.802142 0.152 Uiso 1 1 calc R U . . .
H82C H 0.872194 -0.227052 0.770213 0.152 Uiso 1 1 calc R U . . .
C83 C 0.7168(3) -0.0637(3) 0.7811(3) 0.0865(12) Uani 1 1 d . . . . .
H83A H 0.722043 -0.021461 0.811564 0.130 Uiso 1 1 calc R U . . .
H83B H 0.658276 -0.095641 0.801830 0.130 Uiso 1 1 calc R U . . .
H83C H 0.708951 -0.036090 0.725402 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0320(2) 0.7906(2) 0.56496(13) 0.1083(8) Uani 0.706(3) 1 d D U P A 1
Cl2 Cl 0.09019(17) 0.62847(15) 0.66404(13) 0.1312(9) Uani 0.706(3) 1 d D U P A 1
C80 C 0.1141(7) 0.7015(5) 0.5794(6) 0.114(3) Uani 0.706(3) 1 d D U P A 1
H80A H 0.112034 0.675373 0.533913 0.137 Uiso 0.706(3) 1 calc R U P A 1
H80B H 0.183315 0.718387 0.579575 0.137 Uiso 0.706(3) 1 calc R U P A 1
Cl1A Cl 0.0159(5) 0.7820(5) 0.6052(6) 0.137(2) Uani 0.294(3) 1 d D U P A 2
Cl2A Cl 0.0935(4) 0.6416(3) 0.5565(4) 0.137(2) Uani 0.294(3) 1 d D U P A 2
C80A C 0.1243(13) 0.7231(12) 0.5921(18) 0.102(4) Uani 0.294(3) 1 d D U P A 2
H80C H 0.156522 0.702194 0.642972 0.123 Uiso 0.294(3) 1 calc R U P A 2
H80D H 0.171879 0.756948 0.554081 0.123 Uiso 0.294(3) 1 calc R U P A 2
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 Zn2 40.62(3) . . ?
O2 Zn1 Zn2 140.61(5) . . ?
O2 Zn1 O1 172.51(6) . . ?
O2 Zn1 O3 101.00(6) . . ?
O2 Zn1 O4 103.47(6) . 2_666 ?
O2 Zn1 N1 92.90(7) . . ?
O3 Zn1 Zn2 39.81(4) . . ?
O3 Zn1 O1 80.37(5) . . ?
O3 Zn1 O4 114.33(6) . 2_666 ?
O3 Zn1 N1 133.37(7) . . ?
O4 Zn1 Zn2 99.20(4) 2_666 . ?
O4 Zn1 O1 82.43(5) 2_666 . ?
N1 Zn1 Zn2 111.82(5) . . ?
N1 Zn1 O1 81.01(6) . . ?
N1 Zn1 O4 104.99(6) . 2_666 ?
O1 Zn2 Zn1 83.44(3) 2_666 . ?
O1 Zn2 Zn1 42.83(4) . . ?
O1 Zn2 O1 77.58(5) . 2_666 ?
O1 Zn2 O10 91.95(6) . . ?
O1 Zn2 N2 158.10(6) . . ?
O3 Zn2 Zn1 38.67(4) . . ?
O3 Zn2 O1 81.44(5) . . ?
O3 Zn2 O1 94.25(5) . 2_666 ?
O3 Zn2 O10 91.88(7) . . ?
O3 Zn2 N2 81.31(6) . . ?
O4 Zn2 Zn1 147.79(4) . . ?
O4 Zn2 O1 80.81(5) . 2_666 ?
O4 Zn2 O1 105.98(5) . . ?
O4 Zn2 O3 169.80(6) . . ?
O4 Zn2 O10 94.81(6) . . ?
O4 Zn2 N2 89.76(6) . . ?
O10 Zn2 Zn1 94.26(5) . . ?
O10 Zn2 O1 166.91(6) . 2_666 ?
N2 Zn2 Zn1 118.35(5) . . ?
N2 Zn2 O1 90.36(6) . 2_666 ?
N2 Zn2 O10 102.00(7) . . ?
Zn1 O1 Zn2 92.23(5) . 2_666 ?
Zn2 O1 Zn1 96.54(5) . . ?
Zn2 O1 Zn2 102.42(5) . 2_666 ?
C4 O1 Zn1 109.76(12) . . ?
C4 O1 Zn2 123.40(11) . 2_666 ?
C4 O1 Zn2 124.57(11) . . ?
C19 O2 Zn1 124.09(14) . . ?
Zn1 O3 Zn2 101.53(6) . . ?
C23 O3 Zn1 134.45(13) . . ?
C23 O3 Zn2 111.70(12) . . ?
Zn2 O4 Zn1 102.09(6) . 2_666 ?
C38 O4 Zn1 119.51(12) . 2_666 ?
C38 O4 Zn2 120.89(13) . . ?
C39 O10 Zn2 128.56(18) . . ?
C5 N1 Zn1 112.49(13) . . ?
C9 N1 Zn1 119.33(14) . . ?
C9 N1 C5 124.63(18) . . ?
C24 N2 Zn2 110.02(12) . . ?
C28 N2 Zn2 121.83(15) . . ?
C28 N2 C24 125.10(18) . . ?
C39 N6 C40 121.0(3) . . ?
C39 N6 C41 119.2(3) . . ?
C40 N6 C41 119.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 121.9(2) . . ?
C7 C2 C3 117.7(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
O1 C4 C3 120.63(18) . . ?
O1 C4 C5 119.31(17) . . ?
C3 C4 C5 120.05(18) . . ?
C4 C5 N1 116.35(17) . . ?
C6 C5 N1 125.7(2) . . ?
C6 C5 C4 117.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N1 C9 C8 120.5(2) . . ?
N1 C9 C10 122.46(19) . . ?
C10 C9 C8 117.0(2) . . ?
C9 C10 C11 118.1(2) . . ?
C19 C10 C9 125.47(19) . . ?
C19 C10 C11 116.4(2) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.6(2) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(2) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C14 C13 C12 123.0(2) . . ?
C14 C13 C18 118.9(3) . . ?
C18 C13 C12 118.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C19 120.4(2) . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 C19 119.7(2) . . ?
O2 C19 C10 126.6(2) . . ?
O2 C19 C18 114.05(19) . . ?
C10 C19 C18 119.38(19) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 119.9(2) . . ?
C26 C21 C20 121.0(2) . . ?
C26 C21 C22 119.1(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
O3 C23 C22 122.02(19) . . ?
O3 C23 C24 118.36(17) . . ?
C22 C23 C24 119.59(19) . . ?
N2 C24 C23 115.68(17) . . ?
C25 C24 N2 125.1(2) . . ?
C25 C24 C23 118.27(19) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26 119.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N2 C28 C27 120.7(2) . . ?
N2 C28 C29 121.91(19) . . ?
C29 C28 C27 117.29(19) . . ?
C28 C29 C30 115.5(2) . . ?
C38 C29 C28 126.33(18) . . ?
C38 C29 C30 118.1(2) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.8(2) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.3(2) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C33 C32 C31 124.4(3) . . ?
C33 C32 C37 117.6(3) . . ?
C37 C32 C31 117.9(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C38 119.3(2) . . ?
C36 C37 C32 120.7(2) . . ?
C36 C37 C38 120.0(2) . . ?
O4 C38 C29 126.15(18) . . ?
O4 C38 C37 113.91(19) . . ?
C29 C38 C37 119.71(19) . . ?
O10 C39 N6 125.6(3) . . ?
O10 C39 H39 117.2 . . ?
N6 C39 H39 117.2 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 Zn3 Zn4 144.11(4) . . ?
O5 Zn3 O6 169.95(6) . . ?
O5 Zn3 O7 104.55(6) . . ?
O5 Zn3 O8 103.44(6) . 2_757 ?
O5 Zn3 N3 91.15(6) . . ?
O6 Zn3 Zn4 39.50(3) . . ?
O7 Zn3 Zn4 40.01(4) . . ?
O7 Zn3 O6 79.45(5) . . ?
O7 Zn3 O8 113.24(5) . 2_757 ?
O7 Zn3 N3 137.85(6) . . ?
O8 Zn3 Zn4 98.64(4) 2_757 . ?
O8 Zn3 O6 82.98(5) 2_757 . ?
N3 Zn3 Zn4 112.47(5) . . ?
N3 Zn3 O6 80.00(6) . . ?
N3 Zn3 O8 100.20(6) . 2_757 ?
O6 Zn4 Zn3 43.23(4) . . ?
O6 Zn4 Zn3 83.25(3) 2_757 . ?
O6 Zn4 O6 78.22(5) . 2_757 ?
O6 Zn4 O7 81.51(5) . . ?
O6 Zn4 O8 106.23(5) . . ?
O6 Zn4 O9 93.93(6) . . ?
O6 Zn4 N4 158.30(6) . . ?
O7 Zn4 Zn3 38.34(4) . . ?
O7 Zn4 O6 93.17(5) . 2_757 ?
O7 Zn4 O9 95.60(6) . . ?
O8 Zn4 Zn3 148.15(4) . . ?
O8 Zn4 O6 80.61(5) . 2_757 ?
O8 Zn4 O7 168.67(5) . . ?
O8 Zn4 O9 92.15(6) . . ?
O8 Zn4 N4 89.15(6) . . ?
O9 Zn4 Zn3 97.99(5) . . ?
O9 Zn4 O6 167.24(5) . 2_757 ?
N4 Zn4 Zn3 118.09(5) . . ?
N4 Zn4 O6 89.62(5) . 2_757 ?
N4 Zn4 O7 81.29(6) . . ?
N4 Zn4 O9 100.83(6) . . ?
C60 O5 Zn3 123.91(13) . . ?
Zn3 O6 Zn4 91.11(5) . 2_757 ?
Zn4 O6 Zn3 97.27(5) . . ?
Zn4 O6 Zn4 101.78(5) . 2_757 ?
C45 O6 Zn3 109.32(11) . . ?
C45 O6 Zn4 124.61(11) . . ?
C45 O6 Zn4 124.45(10) . 2_757 ?
Zn3 O7 Zn4 101.66(6) . . ?
C64 O7 Zn3 133.00(12) . . ?
C64 O7 Zn4 110.53(11) . . ?
Zn4 O8 Zn3 102.93(5) . 2_757 ?
C79 O8 Zn3 123.12(11) . 2_757 ?
C79 O8 Zn4 119.58(12) . . ?
C81 O9 Zn4 128.51(16) . . ?
C46 N3 Zn3 112.41(12) . . ?
C50 N3 Zn3 119.04(13) . . ?
C50 N3 C46 124.79(16) . . ?
C65 N4 Zn4 110.01(12) . . ?
C69 N4 Zn4 120.47(13) . . ?
C69 N4 C65 126.27(16) . . ?
C81 N5 C82 120.8(3) . . ?
C81 N5 C83 120.1(3) . . ?
C83 N5 C82 119.1(3) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C44 C43 C42 120.91(19) . . ?
C44 C43 C48 117.81(18) . . ?
C48 C43 C42 121.28(18) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.14(18) . . ?
C45 C44 H44 118.9 . . ?
O6 C45 C44 121.31(16) . . ?
O6 C45 C46 118.74(16) . . ?
C44 C45 C46 119.95(17) . . ?
C45 C46 N3 116.77(16) . . ?
C47 C46 N3 124.95(17) . . ?
C47 C46 C45 117.62(17) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.67(19) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.80(18) . . ?
C47 C48 H48 119.6 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N3 C50 C49 119.61(18) . . ?
N3 C50 C51 122.55(18) . . ?
C51 C50 C49 117.75(17) . . ?
C50 C51 C52 118.09(18) . . ?
C60 C51 C50 124.89(17) . . ?
C60 C51 C52 116.65(18) . . ?
C51 C52 H52A 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.59(19) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 112.08(18) . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C55 C54 C53 122.1(2) . . ?
C55 C54 C59 119.0(2) . . ?
C59 C54 C53 118.82(19) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(2) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.1(3) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(2) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C60 121.3(2) . . ?
C58 C59 C54 119.0(2) . . ?
C58 C59 C60 119.66(18) . . ?
O5 C60 C51 126.28(18) . . ?
O5 C60 C59 113.60(18) . . ?
C51 C60 C59 120.11(18) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C63 C62 C61 120.6(2) . . ?
C63 C62 C67 118.4(2) . . ?
C67 C62 C61 121.0(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.52(19) . . ?
C64 C63 H63 119.2 . . ?
O7 C64 C63 122.37(17) . . ?
O7 C64 C65 117.95(17) . . ?
C63 C64 C65 119.67(18) . . ?
N4 C65 C64 115.71(16) . . ?
C66 C65 N4 125.26(18) . . ?
C66 C65 C64 118.06(18) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.1(2) . . ?
C67 C66 H66 119.4 . . ?
C62 C67 H67 119.5 . . ?
C66 C67 C62 121.0(2) . . ?
C66 C67 H67 119.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
N4 C69 C68 120.31(19) . . ?
N4 C69 C70 121.84(17) . . ?
C70 C69 C68 117.75(17) . . ?
C69 C70 C71 117.40(18) . . ?
C79 C70 C69 126.27(17) . . ?
C79 C70 C71 116.26(19) . . ?
C70 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 C70 112.74(19) . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 C71 111.1(2) . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C74 C73 C72 123.7(2) . . ?
C74 C73 C78 118.9(2) . . ?
C78 C73 C72 117.4(2) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.7(2) . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C79 120.2(2) . . ?
C77 C78 C73 119.3(2) . . ?
C77 C78 C79 120.52(19) . . ?
O8 C79 C70 125.38(17) . . ?
O8 C79 C78 113.83(17) . . ?
C70 C79 C78 120.56(17) . . ?
O9 C81 N5 126.7(2) . . ?
O9 C81 H81 116.6 . . ?
N5 C81 H81 116.6 . . ?
N5 C82 H82A 109.5 . . ?
N5 C82 H82B 109.5 . . ?
N5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N5 C83 H83A 109.5 . . ?
N5 C83 H83B 109.5 . . ?
N5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Cl1 C80 H80A 108.5 . . ?
Cl1 C80 H80B 108.5 . . ?
Cl2 C80 Cl1 115.2(5) . . ?
Cl2 C80 H80A 108.5 . . ?
Cl2 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
Cl1A C80A Cl2A 107.4(10) . . ?
Cl1A C80A H80C 110.2 . . ?
Cl1A C80A H80D 110.2 . . ?
Cl2A C80A H80C 110.2 . . ?
Cl2A C80A H80D 110.2 . . ?
H80C C80A H80D 108.5 . . ?
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
Zn1 Zn2 3.1221(4) . ?
Zn1 O1 2.1365(13) . ?
Zn1 O2 1.9475(14) . ?
Zn1 O3 1.9908(14) . ?
Zn1 O4 2.0974(14) 2_666 ?
Zn1 N1 2.0285(17) . ?
Zn2 O1 2.0461(13) . ?
Zn2 O1 2.2871(13) 2_666 ?
Zn2 O3 2.0400(14) . ?
Zn2 O4 2.0040(14) . ?
Zn2 O10 2.1199(17) . ?
Zn2 N2 2.0580(17) . ?
O1 C4 1.349(2) . ?
O2 C19 1.297(2) . ?
O3 C23 1.334(2) . ?
O4 C38 1.337(2) . ?
O10 C39 1.188(3) . ?
N1 C5 1.416(3) . ?
N1 C9 1.323(3) . ?
N2 C24 1.412(3) . ?
N2 C28 1.305(3) . ?
N6 C39 1.341(4) . ?
N6 C40 1.403(5) . ?
N6 C41 1.442(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.507(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.414(3) . ?
C5 C6 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.514(3) . ?
C9 C10 1.438(3) . ?
C10 C11 1.532(3) . ?
C10 C19 1.390(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.496(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 C19 1.493(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9799 . ?
C20 C21 1.506(3) . ?
C21 C22 1.395(3) . ?
C21 C26 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 C24 1.421(3) . ?
C24 C25 1.399(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.515(3) . ?
C28 C29 1.457(3) . ?
C29 C30 1.533(3) . ?
C29 C38 1.374(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.478(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.417(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 C38 1.481(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Zn3 Zn4 3.1359(3) . ?
Zn3 O5 1.9448(14) . ?
Zn3 O6 2.1655(13) . ?
Zn3 O7 1.9861(13) . ?
Zn3 O8 2.0856(13) 2_757 ?
Zn3 N3 2.0362(16) . ?
Zn4 O6 2.3245(13) 2_757 ?
Zn4 O6 2.0107(12) . ?
Zn4 O7 2.0585(13) . ?
Zn4 O8 2.0145(13) . ?
Zn4 O9 2.1407(15) . ?
Zn4 N4 2.0378(15) . ?
O5 C60 1.298(2) . ?
O6 C45 1.346(2) . ?
O7 C64 1.339(2) . ?
O8 C79 1.330(2) . ?
O9 C81 1.203(3) . ?
N3 C46 1.417(2) . ?
N3 C50 1.323(2) . ?
N4 C65 1.414(2) . ?
N4 C69 1.311(2) . ?
N5 C81 1.327(3) . ?
N5 C82 1.444(4) . ?
N5 C83 1.427(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.505(3) . ?
C43 C44 1.387(3) . ?
C43 C48 1.397(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(3) . ?
C45 C46 1.412(3) . ?
C46 C47 1.396(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(3) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.522(3) . ?
C50 C51 1.438(3) . ?
C51 C52 1.535(3) . ?
C51 C60 1.392(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.494(3) . ?
C54 C55 1.394(3) . ?
C54 C59 1.403(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(3) . ?
C59 C60 1.496(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.509(3) . ?
C62 C63 1.393(3) . ?
C62 C67 1.399(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(3) . ?
C64 C65 1.425(3) . ?
C65 C66 1.399(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(3) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C69 1.515(3) . ?
C69 C70 1.459(3) . ?
C70 C71 1.532(3) . ?
C70 C79 1.380(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.514(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.487(4) . ?
C73 C74 1.397(3) . ?
C73 C78 1.405(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(3) . ?
C78 C79 1.486(3) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Cl1 C80 1.734(8) . ?
Cl2 C80 1.700(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
Cl1A C80A 1.701(14) . ?
Cl2A C80A 1.700(14) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C4 C3 -169.03(15) . . . . ?
Zn1 O1 C4 C5 10.0(2) . . . . ?
Zn1 O2 C19 C10 3.8(3) . . . . ?
Zn1 O2 C19 C18 -176.48(14) . . . . ?
Zn1 O3 C23 C22 29.0(3) . . . . ?
Zn1 O3 C23 C24 -149.11(15) . . . . ?
Zn1 O4 C38 C29 103.2(2) 2_666 . . . ?
Zn1 O4 C38 C37 -82.37(19) 2_666 . . . ?
Zn1 N1 C5 C4 -4.3(2) . . . . ?
Zn1 N1 C5 C6 166.4(2) . . . . ?
Zn1 N1 C9 C8 143.18(18) . . . . ?
Zn1 N1 C9 C10 -34.5(3) . . . . ?
Zn2 O1 C4 C3 84.3(2) 2_666 . . . ?
Zn2 O1 C4 C3 -55.8(2) . . . . ?
Zn2 O1 C4 C5 123.24(16) . . . . ?
Zn2 O1 C4 C5 -96.65(19) 2_666 . . . ?
Zn2 O3 C23 C22 162.77(16) . . . . ?
Zn2 O3 C23 C24 -15.3(2) . . . . ?
Zn2 O4 C38 C29 -25.1(3) . . . . ?
Zn2 O4 C38 C37 149.38(14) . . . . ?
Zn2 O10 C39 N6 -150.0(2) . . . . ?
Zn2 N2 C24 C23 8.9(2) . . . . ?
Zn2 N2 C24 C25 -159.87(18) . . . . ?
Zn2 N2 C28 C27 -146.27(18) . . . . ?
Zn2 N2 C28 C29 29.8(3) . . . . ?
O1 C4 C5 N1 -4.3(3) . . . . ?
O1 C4 C5 C6 -175.81(19) . . . . ?
O3 C23 C24 N2 4.3(3) . . . . ?
O3 C23 C24 C25 173.83(19) . . . . ?
N1 C5 C6 C7 -173.6(2) . . . . ?
N1 C9 C10 C11 -165.6(2) . . . . ?
N1 C9 C10 C19 14.9(4) . . . . ?
N2 C24 C25 C26 172.4(2) . . . . ?
N2 C28 C29 C30 174.6(2) . . . . ?
N2 C28 C29 C38 -8.6(3) . . . . ?
C1 C2 C3 C4 -179.9(2) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C2 C3 C4 O1 177.47(19) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
C3 C4 C5 N1 174.75(18) . . . . ?
C3 C4 C5 C6 3.2(3) . . . . ?
C4 C5 C6 C7 -2.9(4) . . . . ?
C5 N1 C9 C8 -13.9(3) . . . . ?
C5 N1 C9 C10 168.4(2) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C7 C2 C3 C4 -0.6(3) . . . . ?
C8 C9 C10 C11 16.6(3) . . . . ?
C8 C9 C10 C19 -162.9(2) . . . . ?
C9 N1 C5 C4 154.2(2) . . . . ?
C9 N1 C5 C6 -35.1(3) . . . . ?
C9 C10 C11 C12 139.8(2) . . . . ?
C9 C10 C19 O2 3.2(4) . . . . ?
C9 C10 C19 C18 -176.5(2) . . . . ?
C10 C11 C12 C13 54.3(3) . . . . ?
C11 C10 C19 O2 -176.3(2) . . . . ?
C11 C10 C19 C18 4.0(3) . . . . ?
C11 C12 C13 C14 149.5(3) . . . . ?
C11 C12 C13 C18 -32.8(3) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
C12 C13 C18 C17 -179.7(2) . . . . ?
C12 C13 C18 C19 -3.9(3) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C13 C18 C19 O2 -160.0(2) . . . . ?
C13 C18 C19 C10 19.7(3) . . . . ?
C14 C13 C18 C17 -2.0(4) . . . . ?
C14 C13 C18 C19 173.8(2) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C13 1.2(4) . . . . ?
C16 C17 C18 C19 -174.6(3) . . . . ?
C17 C18 C19 O2 15.7(3) . . . . ?
C17 C18 C19 C10 -164.5(2) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
C19 C10 C11 C12 -40.7(3) . . . . ?
C20 C21 C22 C23 179.5(2) . . . . ?
C20 C21 C26 C25 -179.9(2) . . . . ?
C21 C22 C23 O3 -176.0(2) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C22 C23 C24 N2 -173.87(18) . . . . ?
C22 C23 C24 C25 -4.3(3) . . . . ?
C23 C24 C25 C26 4.0(3) . . . . ?
C24 N2 C28 C27 12.0(3) . . . . ?
C24 N2 C28 C29 -172.0(2) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C27 C28 C29 C30 -9.2(3) . . . . ?
C27 C28 C29 C38 167.6(2) . . . . ?
C28 N2 C24 C23 -151.5(2) . . . . ?
C28 N2 C24 C25 39.7(3) . . . . ?
C28 C29 C30 C31 -155.0(2) . . . . ?
C28 C29 C38 O4 5.9(4) . . . . ?
C28 C29 C38 C37 -168.3(2) . . . . ?
C29 C30 C31 C32 -51.9(3) . . . . ?
C30 C29 C38 O4 -177.4(2) . . . . ?
C30 C29 C38 C37 8.4(3) . . . . ?
C30 C31 C32 C33 -139.0(3) . . . . ?
C30 C31 C32 C37 42.0(3) . . . . ?
C31 C32 C33 C34 -176.7(3) . . . . ?
C31 C32 C37 C36 175.7(2) . . . . ?
C31 C32 C37 C38 -6.7(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C32 C37 C38 O4 164.82(19) . . . . ?
C32 C37 C38 C29 -20.3(3) . . . . ?
C33 C32 C37 C36 -3.4(3) . . . . ?
C33 C32 C37 C38 174.2(2) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C32 2.3(4) . . . . ?
C35 C36 C37 C38 -175.3(2) . . . . ?
C36 C37 C38 O4 -17.5(3) . . . . ?
C36 C37 C38 C29 157.3(2) . . . . ?
C37 C32 C33 C34 2.2(4) . . . . ?
C38 C29 C30 C31 27.9(3) . . . . ?
C40 N6 C39 O10 3.6(5) . . . . ?
C41 N6 C39 O10 -175.8(3) . . . . ?
Zn3 O5 C60 C51 -12.6(3) . . . . ?
Zn3 O5 C60 C59 166.17(12) . . . . ?
Zn3 O6 C45 C44 163.06(14) . . . . ?
Zn3 O6 C45 C46 -15.85(19) . . . . ?
Zn3 O7 C64 C63 -30.7(3) . . . . ?
Zn3 O7 C64 C65 147.91(14) . . . . ?
Zn3 O8 C79 C70 -106.30(19) 2_757 . . . ?
Zn3 O8 C79 C78 79.09(18) 2_757 . . . ?
Zn3 N3 C46 C45 7.1(2) . . . . ?
Zn3 N3 C46 C47 -163.38(16) . . . . ?
Zn3 N3 C50 C49 -141.66(15) . . . . ?
Zn3 N3 C50 C51 34.8(2) . . . . ?
Zn4 O6 C45 C44 -91.55(18) 2_757 . . . ?
Zn4 O6 C45 C44 49.2(2) . . . . ?
Zn4 O6 C45 C46 89.53(18) 2_757 . . . ?
Zn4 O6 C45 C46 -129.74(14) . . . . ?
Zn4 O7 C64 C63 -160.83(15) . . . . ?
Zn4 O7 C64 C65 17.81(19) . . . . ?
Zn4 O8 C79 C70 26.3(2) . . . . ?
Zn4 O8 C79 C78 -148.26(13) . . . . ?
Zn4 O9 C81 N5 153.6(2) . . . . ?
Zn4 N4 C65 C64 -12.4(2) . . . . ?
Zn4 N4 C65 C66 156.05(16) . . . . ?
Zn4 N4 C69 C68 145.93(16) . . . . ?
Zn4 N4 C69 C70 -30.3(2) . . . . ?
O6 C45 C46 N3 6.7(2) . . . . ?
O6 C45 C46 C47 177.91(17) . . . . ?
O7 C64 C65 N4 -3.8(2) . . . . ?
O7 C64 C65 C66 -173.11(17) . . . . ?
N3 C46 C47 C48 171.57(19) . . . . ?
N3 C50 C51 C52 161.64(18) . . . . ?
N3 C50 C51 C60 -11.1(3) . . . . ?
N4 C65 C66 C67 -171.80(19) . . . . ?
N4 C69 C70 C71 179.14(19) . . . . ?
N4 C69 C70 C79 2.5(3) . . . . ?
C42 C43 C44 C45 178.82(19) . . . . ?
C42 C43 C48 C47 -178.7(2) . . . . ?
C43 C44 C45 O6 -178.19(17) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C43 C48 C47 0.6(3) . . . . ?
C44 C45 C46 N3 -172.20(16) . . . . ?
C44 C45 C46 C47 -1.0(3) . . . . ?
C45 C46 C47 C48 1.2(3) . . . . ?
C46 N3 C50 C49 14.8(3) . . . . ?
C46 N3 C50 C51 -168.75(17) . . . . ?
C46 C47 C48 C43 -1.0(3) . . . . ?
C48 C43 C44 C45 -0.5(3) . . . . ?
C49 C50 C51 C52 -21.8(3) . . . . ?
C49 C50 C51 C60 165.38(19) . . . . ?
C50 N3 C46 C45 -150.72(18) . . . . ?
C50 N3 C46 C47 38.8(3) . . . . ?
C50 C51 C52 C53 151.17(19) . . . . ?
C50 C51 C60 O5 -2.3(3) . . . . ?
C50 C51 C60 C59 178.95(18) . . . . ?
C51 C52 C53 C54 47.5(3) . . . . ?
C52 C51 C60 O5 -175.21(19) . . . . ?
C52 C51 C60 C59 6.1(3) . . . . ?
C52 C53 C54 C55 152.4(2) . . . . ?
C52 C53 C54 C59 -31.9(3) . . . . ?
C53 C54 C55 C56 176.4(3) . . . . ?
C53 C54 C59 C58 -174.5(2) . . . . ?
C53 C54 C59 C60 3.3(3) . . . . ?
C54 C55 C56 C57 -2.0(4) . . . . ?
C54 C59 C60 O5 -168.22(19) . . . . ?
C54 C59 C60 C51 10.6(3) . . . . ?
C55 C54 C59 C58 1.3(3) . . . . ?
C55 C54 C59 C60 179.1(2) . . . . ?
C55 C56 C57 C58 1.1(4) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C57 C58 C59 C54 -2.2(4) . . . . ?
C57 C58 C59 C60 -180.0(2) . . . . ?
C58 C59 C60 O5 9.6(3) . . . . ?
C58 C59 C60 C51 -171.6(2) . . . . ?
C59 C54 C55 C56 0.7(4) . . . . ?
C60 C51 C52 C53 -35.5(3) . . . . ?
C61 C62 C63 C64 -178.6(2) . . . . ?
C61 C62 C67 C66 -179.3(2) . . . . ?
C62 C63 C64 O7 174.99(18) . . . . ?
C62 C63 C64 C65 -3.6(3) . . . . ?
C63 C62 C67 C66 2.5(3) . . . . ?
C63 C64 C65 N4 174.88(17) . . . . ?
C63 C64 C65 C66 5.6(3) . . . . ?
C64 C65 C66 C67 -3.6(3) . . . . ?
C65 N4 C69 C68 -11.6(3) . . . . ?
C65 N4 C69 C70 172.10(18) . . . . ?
C65 C66 C67 C62 -0.4(3) . . . . ?
C67 C62 C63 C64 -0.4(3) . . . . ?
C68 C69 C70 C71 2.8(3) . . . . ?
C68 C69 C70 C79 -173.9(2) . . . . ?
C69 N4 C65 C64 147.11(19) . . . . ?
C69 N4 C65 C66 -44.5(3) . . . . ?
C69 C70 C71 C72 149.2(2) . . . . ?
C69 C70 C79 O8 -0.2(3) . . . . ?
C69 C70 C79 C78 174.05(18) . . . . ?
C70 C71 C72 C73 53.2(3) . . . . ?
C71 C70 C79 O8 -176.93(18) . . . . ?
C71 C70 C79 C78 -2.7(3) . . . . ?
C71 C72 C73 C74 144.2(3) . . . . ?
C71 C72 C73 C78 -37.3(3) . . . . ?
C72 C73 C74 C75 179.8(3) . . . . ?
C72 C73 C78 C77 -178.8(2) . . . . ?
C72 C73 C78 C79 1.5(3) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C73 C78 C79 O8 -164.88(18) . . . . ?
C73 C78 C79 C70 20.2(3) . . . . ?
C74 C73 C78 C77 -0.3(3) . . . . ?
C74 C73 C78 C79 -179.9(2) . . . . ?
C74 C75 C76 C77 -1.1(5) . . . . ?
C75 C76 C77 C78 2.1(5) . . . . ?
C76 C77 C78 C73 -1.4(4) . . . . ?
C76 C77 C78 C79 178.2(2) . . . . ?
C77 C78 C79 O8 15.5(3) . . . . ?
C77 C78 C79 C70 -159.4(2) . . . . ?
C78 C73 C74 C75 1.4(4) . . . . ?
C79 C70 C71 C72 -33.7(3) . . . . ?
C82 N5 C81 O9 177.1(3) . . . . ?
C83 N5 C81 O9 -0.3(4) . . . . ?
