# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SQ2Th
_database_code_depnum_ccdc_archive 'CCDC 2260981'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojatz'
;University of South Florida
United States of America
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            'bis(semiquinone) thiophene'
_chemical_name_systematic        SQ2Th
_chemical_formula_moiety         
'C102 H116 B2 N12 O4 S Zn2, 1.635(C3 H7 O), 1.364(C H2 Cl2)'
_chemical_formula_sum            'C108.27 H130.17 B2 Cl2.73 N12 O5.63 S Zn2'
_chemical_formula_weight         1971.01
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3174(6)
_cell_length_b                   13.2142(6)
_cell_length_c                   33.891(2)
_cell_angle_alpha                98.9882(12)
_cell_angle_beta                 92.331(2)
_cell_angle_gamma                98.306(2)
_cell_volume                     5380.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.82
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8871.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2083
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            157498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.862
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON II CMOS area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle kappa goniometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II CPAD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21998
_reflns_number_total             22943
_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.
 
 Minor twinning was observed on diffraction frames. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1667
_refine_ls_number_reflns         22943
_refine_ls_number_restraints     1793
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.079
_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)+(0.0851P)²+13.6980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2313
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C56C)=Sof(C57C)=Sof(H57G)=Sof(C58C)=Sof(H58C)=Sof(C59C)=Sof(C60C)=
 Sof(H60C)=Sof(C61C)=Sof(H61C)=Sof(C62C)=Sof(H62C)=Sof(C63C)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=Sof(C64C)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(1)
 Sof(C47C)=Sof(C48C)=Sof(H48C)=Sof(C49C)=Sof(H49C)=Sof(C50C)=Sof(C51C)=
 Sof(H51C)=Sof(C52C)=Sof(H52C)=Sof(C53C)=Sof(H53E)=Sof(C54C)=Sof(H54G)=
 Sof(H54H)=Sof(H54I)=Sof(C55C)=Sof(H55G)=Sof(H55H)=Sof(H55I)=FVAR(1)
 Sof(H53G)=Sof(C54E)=Sof(H54M)=Sof(H54N)=Sof(H54O)=Sof(C55E)=Sof(H55M)=
 Sof(H55N)=Sof(H55O)=1-FVAR(2)
 Sof(H53H)=Sof(C56E)=Sof(H56G)=Sof(H56H)=Sof(H56I)=Sof(C57E)=Sof(H57H)=
 Sof(H57I)=Sof(H57J)=FVAR(2)
 Sof(H53B)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57A)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=1-FVAR(3)
 Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=FVAR(3)
 Sof(H53D)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57B)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=1-FVAR(4)
 Sof(H53C)=Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=FVAR(4)
 Sof(O71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(5)
 Sof(O71C)=Sof(C72C)=Sof(H72C)=Sof(C73C)=Sof(H73G)=Sof(H73H)=Sof(H73I)=
 Sof(C74C)=Sof(H74G)=Sof(H74H)=Sof(H74I)=FVAR(5)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(Cl91)=Sof(Cl92)=FVAR(6)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(Cl88)=Sof(Cl89)=FVAR(7)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(Cl94)=Sof(Cl95)=FVAR(8)
 Sof(O71D)=Sof(C72D)=Sof(H72D)=Sof(C73D)=Sof(H73J)=Sof(H73K)=Sof(H73L)=
 Sof(C74D)=Sof(H74J)=Sof(H74K)=Sof(H74L)=FVAR(9)
 Sof(O71B)=Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=
 Sof(C74B)=Sof(H74D)=Sof(H74E)=Sof(H74F)=FVAR(10)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(Cl85)=Sof(Cl86)=FVAR(11)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(Cl82)=Sof(Cl83)=FVAR(12)
 Sof(Cl97)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(Cl98)=FVAR(13)
 Fixed Sof: C47F(0.5) C48F(0.5) H48F(0.5) C49F(0.5) H49F(0.5) C50F(0.5)
 C51F(0.5) H51F(0.5) C52F(0.5) H52F(0.5) C53F(0.5) H53I(0.5) C54F(0.5)
 H54P(0.5) H54Q(0.5) H54R(0.5) C55F(0.5) H55P(0.5) H55Q(0.5) H55R(0.5)
 C56F(0.5) C57F(0.5) H57K(0.5) C58F(0.5) H58F(0.5) C59F(0.5) C60F(0.5)
 H60F(0.5) C61F(0.5) H61F(0.5) C62F(0.5) H62F(0.5) C63F(0.5) H63D(0.5)
 H63E(0.5) H63F(0.5) C64F(0.5) H64D(0.5) H64E(0.5) H64F(0.5)
3.a Ternary CH refined with riding coordinates:
 C53A(H53A), C53A(H53B), C53B(H53C), C53B(H53D), C53C(H53E), C62C(H62C),
 C53D(H53F), C53E(H53G), C53E(H53H), C53F(H53I), C62F(H62F), C72A(H72A),
 C72B(H72B), C72C(H72C), C72D(H72D)
3.b Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C84(H84A,H84B), C87(H87A,H87B), C90(H90A,H90B), C93(H93A,
 H93B), C96(H96A,H96B)
3.c Me refined with riding coordinates:
 C54C(H54G,H54H,H54I), C55C(H55G,H55H,H55I), C63C(H63A,H63B,H63C), C64C(H64A,
 H64B,H64C), C54E(H54M,H54N,H54O), C55E(H55M,H55N,H55O), C56E(H56G,H56H,H56I),
 C57E(H57H,H57I,H57J), C73A(H73A,H73B,H73C), C74A(H74A,H74B,H74C), C73B(H73D,
 H73E,H73F), C74B(H74D,H74E,H74F), C73D(H73J,H73K,H73L), C74D(H74J,H74K,H74L)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C20(H20), C22(H22), C32(H32), C34(H34), C46A(H46A),
 C48A(H48A), C49A(H49A), C51A(H51A), C52A(H52A), C46B(H46B), C48B(H48B),
 C49B(H49B), C51B(H51B), C52B(H52B), C46C(H46C), C48C(H48C), C49C(H49C),
 C51C(H51C), C52C(H52C), C57C(H57G), C58C(H58C), C60C(H60C), C61C(H61C),
 C46D(H46D), C48D(H48D), C49D(H49D), C51D(H51D), C52D(H52D), C46E(H46E),
 C48E(H48E), C49E(H49E), C51E(H51E), C52E(H52E), C46F(H46F), C48F(H48F),
 C49F(H49F), C51F(H51F), C52F(H52F), C57F(H57K), C58F(H58F), C60F(H60F),
 C61F(H61F)
3.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41A(H41A,H41B,H41C),
 C54A(H54A,H54B,H54C), C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C), C57A(H57A,
 H57B,H57C), C41B(H41D,H41E,H41F), C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F),
 C56B(H56D,H56E,H56F), C57B(H57D,H57E,H57F), C41C(H41G,H41H,H41I), C41D(H41J,
 H41K,H41L), C54D(H54J,H54K,H54L), C55D(H55J,H55K,H55L), C41E(H41M,H41N,H41O),
 C41F(H41P,H41Q,H41R), C54F(H54P,H54Q,H54R), C55F(H55P,H55Q,H55R), C63F(H63D,
 H63E,H63F), C64F(H64D,H64E,H64F), C73C(H73G,H73H,H73I), C74C(H74G,H74H,H74I)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.70109(4) 0.80901(3) 0.55846(2) 0.03484(13) Uani 1 1 d . . . . .
B2 B 0.7330(4) 0.8932(3) 0.48091(12) 0.0391(9) Uani 1 1 d . . . . .
H2 H 0.739(4) 0.926(4) 0.4542(16) 0.068(16) Uiso 1 1 d . . . . .
Zn3 Zn 0.29961(6) 0.26633(4) 0.89652(2) 0.05245(17) Uani 1 1 d . . . . .
B4 B 0.1650(6) 0.1364(5) 0.94848(17) 0.0651(16) Uani 1 1 d . . . . .
H4 H 0.111(4) 0.089(4) 0.9710(14) 0.049(12) Uiso 1 1 d . . . . .
S11 S 0.53763(10) 0.51241(8) 0.73881(3) 0.0498(3) Uani 1 1 d . . . . .
C12 C 0.6134(4) 0.6166(3) 0.72094(12) 0.0544(11) Uani 1 1 d . . . . .
C13 C 0.6672(6) 0.6878(4) 0.75352(13) 0.081(2) Uani 1 1 d . . . . .
H13 H 0.712945 0.749984 0.750392 0.097 Uiso 1 1 calc R U . . .
C14 C 0.6480(6) 0.6596(4) 0.79027(14) 0.0799(19) Uani 1 1 d D . . . .
H14 H 0.678862 0.700943 0.814720 0.096 Uiso 1 1 calc R U . . .
C15 C 0.5790(4) 0.5644(4) 0.78862(12) 0.0571(12) Uani 1 1 d . . . . .
O16 O 0.6170(2) 0.65821(18) 0.56258(7) 0.0389(6) Uani 1 1 d . . . . .
C17 C 0.6154(3) 0.6437(3) 0.59871(10) 0.0384(8) Uani 1 1 d . . . . .
C18 C 0.6733(4) 0.7275(3) 0.62896(11) 0.0439(9) Uani 1 1 d . . . . .
O19 O 0.7235(3) 0.8106(2) 0.61626(7) 0.0487(7) Uani 1 1 d . . . . .
C20 C 0.6719(4) 0.7173(3) 0.66854(12) 0.0518(11) Uani 1 1 d . . . . .
H20 H 0.709335 0.771352 0.688321 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6149(4) 0.6262(3) 0.68028(11) 0.0462(9) Uani 1 1 d . . . . .
C22 C 0.5594(4) 0.5452(3) 0.65020(11) 0.0424(9) Uani 1 1 d . . . . .
H22 H 0.522206 0.484672 0.658478 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5569(3) 0.5500(3) 0.61015(10) 0.0377(8) Uani 1 1 d . . . . .
C24 C 0.4966(3) 0.4637(3) 0.57812(10) 0.0381(8) Uani 1 1 d . . . . .
C25 C 0.4453(4) 0.3701(3) 0.59671(12) 0.0456(9) Uani 1 1 d . . . . .
H25A H 0.503023 0.344146 0.611208 0.068 Uiso 1 1 calc R U . . .
H25B H 0.409327 0.315176 0.575445 0.068 Uiso 1 1 calc R U . . .
H25C H 0.390823 0.391597 0.615295 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5777(4) 0.4254(3) 0.54798(12) 0.0464(9) Uani 1 1 d . . . . .
H26A H 0.613401 0.483867 0.536246 0.070 Uiso 1 1 calc R U . . .
H26B H 0.537784 0.372717 0.526736 0.070 Uiso 1 1 calc R U . . .
H26C H 0.633503 0.395282 0.561748 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4047(4) 0.5035(3) 0.55627(13) 0.0499(10) Uani 1 1 d . . . . .
H27A H 0.350915 0.524166 0.575287 0.075 Uiso 1 1 calc R U . . .
H27B H 0.368343 0.448522 0.535094 0.075 Uiso 1 1 calc R U . . .
H27C H 0.435808 0.563457 0.544396 0.075 Uiso 1 1 calc R U . . .
O28 O 0.4203(3) 0.3993(2) 0.91761(8) 0.0509(7) Uani 1 1 d . . . . .
C29 C 0.4609(4) 0.4389(3) 0.88886(11) 0.0469(9) Uani 1 1 d . . . . .
C30 C 0.4194(4) 0.3874(3) 0.84817(12) 0.0492(10) Uani 1 1 d . . . . .
O31 O 0.3422(3) 0.3072(2) 0.84533(9) 0.0584(8) Uani 1 1 d . . . . .
C32 C 0.4606(4) 0.4271(4) 0.81576(12) 0.0541(11) Uani 1 1 d . . . . .
H32 H 0.435433 0.393398 0.789455 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5399(4) 0.5171(3) 0.82112(12) 0.0515(10) Uani 1 1 d . . . . .
C34 C 0.5801(4) 0.5655(3) 0.86059(11) 0.0515(10) Uani 1 1 d . . . . .
H34 H 0.634441 0.625406 0.863555 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5446(4) 0.5303(3) 0.89453(11) 0.0466(9) Uani 1 1 d . . . . .
C36 C 0.5870(4) 0.5840(3) 0.93650(11) 0.0494(10) Uani 1 1 d . . . . .
C37 C 0.6371(5) 0.5066(4) 0.95872(13) 0.0591(12) Uani 1 1 d . . . . .
H37A H 0.582552 0.444494 0.958301 0.089 Uiso 1 1 calc R U . . .
H37B H 0.658437 0.538879 0.986509 0.089 Uiso 1 1 calc R U . . .
H37C H 0.702002 0.487130 0.945453 0.089 Uiso 1 1 calc R U . . .
C38 C 0.4924(5) 0.6224(4) 0.95952(13) 0.0589(12) Uani 1 1 d . . . . .
H38A H 0.465239 0.676485 0.946881 0.088 Uiso 1 1 calc R U . . .
H38B H 0.518745 0.650769 0.987280 0.088 Uiso 1 1 calc R U . . .
H38C H 0.432781 0.564408 0.959152 0.088 Uiso 1 1 calc R U . . .
C39 C 0.6754(4) 0.6767(4) 0.93580(12) 0.0546(11) Uani 1 1 d . . . . .
H39A H 0.738021 0.653461 0.922047 0.082 Uiso 1 1 calc R U . . .
H39B H 0.699589 0.709610 0.963306 0.082 Uiso 1 1 calc R U . . .
H39C H 0.645415 0.726732 0.921601 0.082 Uiso 1 1 calc R U . . .
C41A C 0.8339(4) 0.7641(4) 0.40903(12) 0.0559(11) Uani 1 1 d . . . . .
H41A H 0.758433 0.756238 0.397346 0.084 Uiso 1 1 calc R U . . .
H41B H 0.875044 0.717340 0.392431 0.084 Uiso 1 1 calc R U . . .
H41C H 0.869484 0.835879 0.410222 0.084 Uiso 1 1 calc R U . . .
C42A C 0.8318(3) 0.7379(3) 0.45034(12) 0.0444(9) Uani 1 1 d . . . . .
N43A N 0.7868(3) 0.7946(2) 0.48048(9) 0.0374(6) Uani 1 1 d . . . . .
N44A N 0.7955(3) 0.7531(2) 0.51472(9) 0.0374(6) Uani 1 1 d . . . . .
C45A C 0.8466(3) 0.6699(3) 0.50597(13) 0.0436(8) Uani 1 1 d . . . . .
C46A C 0.8702(3) 0.6586(3) 0.46564(14) 0.0488(10) Uani 1 1 d . . . . .
H46A H 0.905934 0.606173 0.451565 0.059 Uiso 1 1 calc R U . . .
C47A C 0.8670(3) 0.6052(3) 0.53608(14) 0.0491(9) Uani 1 1 d . . . . .
C48A C 0.8644(4) 0.4980(3) 0.52510(16) 0.0537(11) Uani 1 1 d . . . . .
H48A H 0.856032 0.468151 0.497573 0.064 Uiso 1 1 calc R U . . .
C49A C 0.8738(4) 0.4359(4) 0.55334(18) 0.0621(13) Uani 1 1 d . . . . .
H49A H 0.871453 0.363496 0.544990 0.074 Uiso 1 1 calc R U . . .
C50A C 0.8865(5) 0.4756(4) 0.59360(19) 0.0718(15) Uani 1 1 d D U . . .
C51A C 0.8940(5) 0.5839(4) 0.60479(19) 0.0755(16) Uani 1 1 d . . . . .
H51A H 0.905043 0.613895 0.632289 0.091 Uiso 1 1 calc R U . . .
C52A C 0.8853(5) 0.6473(4) 0.57618(16) 0.0635(13) Uani 1 1 d . . . . .
H52A H 0.892015 0.720192 0.584221 0.076 Uiso 1 1 calc R U . . .
C53A C 0.8881(5) 0.4037(5) 0.6249(2) 0.0899(18) Uani 1 1 d D U . . .
H53A H 0.938665 0.351869 0.617757 0.108 Uiso 0.607(14) 1 calc R U P A 1
H53B H 0.887326 0.331808 0.610236 0.108 Uiso 0.393(14) 1 calc R U P A 2
C54A C 0.9145(14) 0.4598(9) 0.6685(3) 0.121(5) Uani 0.607(14) 1 d D U P A 1
H54A H 0.984412 0.506756 0.670250 0.181 Uiso 0.607(14) 1 calc R U P A 1
H54B H 0.920040 0.408530 0.686175 0.181 Uiso 0.607(14) 1 calc R U P A 1
H54C H 0.855707 0.499747 0.676671 0.181 Uiso 0.607(14) 1 calc R U P A 1
C55A C 0.7671(7) 0.3475(8) 0.6281(4) 0.077(3) Uani 0.607(14) 1 d D U P A 1
H55A H 0.718119 0.399475 0.633651 0.116 Uiso 0.607(14) 1 calc R U P A 1
H55B H 0.766472 0.306574 0.649906 0.116 Uiso 0.607(14) 1 calc R U P A 1
H55C H 0.741918 0.301591 0.602852 0.116 Uiso 0.607(14) 1 calc R U P A 1
C56A C 0.7901(12) 0.4023(17) 0.6486(6) 0.095(5) Uani 0.393(14) 1 d D U P A 2
H56A H 0.770810 0.472306 0.654078 0.143 Uiso 0.393(14) 1 calc R U P A 2
H56B H 0.805932 0.378632 0.673891 0.143 Uiso 0.393(14) 1 calc R U P A 2
H56C H 0.728512 0.355027 0.633430 0.143 Uiso 0.393(14) 1 calc R U P A 2
C57A C 0.9986(9) 0.4356(9) 0.6501(4) 0.068(4) Uani 0.393(14) 1 d D U P A 2
H57A H 1.058509 0.446149 0.632317 0.102 Uiso 0.393(14) 1 calc R U P A 2
H57B H 1.010861 0.380690 0.665416 0.102 Uiso 0.393(14) 1 calc R U P A 2
H57C H 0.996588 0.500104 0.668593 0.102 Uiso 0.393(14) 1 calc R U P A 2
C41B C 0.9052(4) 1.0920(3) 0.47573(11) 0.0443(9) Uani 1 1 d . . . . .
H41D H 0.946873 1.039060 0.463276 0.066 Uiso 1 1 calc R U . . .
H41E H 0.953149 1.159288 0.481320 0.066 Uiso 1 1 calc R U . . .
H41F H 0.842878 1.096461 0.457508 0.066 Uiso 1 1 calc R U . . .
C42B C 0.8637(3) 1.0636(3) 0.51402(10) 0.0362(7) Uani 1 1 d . . . . .
N43B N 0.7926(3) 0.9761(2) 0.51567(8) 0.0358(6) Uani 1 1 d . . . . .
N44B N 0.7732(3) 0.9680(2) 0.55471(8) 0.0357(6) Uani 1 1 d . . . . .
C45B C 0.8294(3) 1.0532(3) 0.57720(10) 0.0345(7) Uani 1 1 d . . . . .
C46B C 0.8882(3) 1.1149(3) 0.55274(11) 0.0375(7) Uani 1 1 d . . . . .
H46B H 0.935326 1.178896 0.561109 0.045 Uiso 1 1 calc R U . . .
C47B C 0.8182(3) 1.0774(3) 0.62074(11) 0.0376(7) Uani 1 1 d . . . . .
C48B C 0.7204(4) 1.0451(3) 0.63725(12) 0.0443(9) Uani 1 1 d . . . . .
H48B H 0.662426 1.001825 0.620669 0.053 Uiso 1 1 calc R U . . .
C49B C 0.7060(4) 1.0750(4) 0.67750(13) 0.0565(11) Uani 1 1 d . . . . .
H49B H 0.638313 1.051489 0.688039 0.068 Uiso 1 1 calc R U . . .
C50B C 0.7877(5) 1.1379(4) 0.70247(13) 0.0592(12) Uani 1 1 d D U . . .
C51B C 0.8873(4) 1.1674(3) 0.68660(12) 0.0542(11) Uani 1 1 d . . . . .
H51B H 0.946053 1.208191 0.703612 0.065 Uiso 1 1 calc R U . . .
C52B C 0.9026(4) 1.1382(3) 0.64619(11) 0.0446(9) Uani 1 1 d . . . . .
H52B H 0.971173 1.159852 0.635890 0.053 Uiso 1 1 calc R U . . .
C53B C 0.7655(6) 1.1762(4) 0.74593(15) 0.0815(17) Uani 1 1 d D U . . .
H53C H 0.694028 1.135418 0.750994 0.098 Uiso 0.596(13) 1 calc R U P B 1
H53D H 0.837252 1.215343 0.758606 0.098 Uiso 0.404(13) 1 calc R U P B 2
C54B C 0.8477(9) 1.1551(8) 0.7749(2) 0.084(3) Uani 0.596(13) 1 d D U P B 1
H54D H 0.919226 1.195440 0.771760 0.126 Uiso 0.596(13) 1 calc R U P B 1
H54E H 0.853415 1.081075 0.770180 0.126 Uiso 0.596(13) 1 calc R U P B 1
H54F H 0.825418 1.174856 0.802119 0.126 Uiso 0.596(13) 1 calc R U P B 1
C55B C 0.7475(11) 1.2900(6) 0.7509(3) 0.071(3) Uani 0.596(13) 1 d D U P B 1
H55D H 0.728782 1.312640 0.778381 0.107 Uiso 0.596(13) 1 calc R U P B 1
H55E H 0.687312 1.296724 0.732148 0.107 Uiso 0.596(13) 1 calc R U P B 1
H55F H 0.814958 1.333174 0.745360 0.107 Uiso 0.596(13) 1 calc R U P B 1
C56B C 0.686(2) 1.2526(18) 0.7503(6) 0.125(8) Uani 0.404(13) 1 d D U P B 2
H56D H 0.688913 1.285802 0.778352 0.188 Uiso 0.404(13) 1 calc R U P B 2
H56E H 0.611866 1.216517 0.741958 0.188 Uiso 0.404(13) 1 calc R U P B 2
H56F H 0.706615 1.305411 0.733481 0.188 Uiso 0.404(13) 1 calc R U P B 2
C57B C 0.7386(19) 1.0860(11) 0.7686(4) 0.113(6) Uani 0.404(13) 1 d D U P B 2
H57D H 0.789156 1.035982 0.761897 0.169 Uiso 0.404(13) 1 calc R U P B 2
H57E H 0.662855 1.052154 0.761078 0.169 Uiso 0.404(13) 1 calc R U P B 2
H57F H 0.746453 1.111873 0.797457 0.169 Uiso 0.404(13) 1 calc R U P B 2
C41C C 0.5269(5) 0.9159(4) 0.42567(15) 0.0688(15) Uani 1 1 d . . . . .
H41G H 0.556352 0.989956 0.429402 0.103 Uiso 1 1 calc R U . . .
H41H H 0.453879 0.903774 0.411643 0.103 Uiso 1 1 calc R U . . .
H41I H 0.576139 0.876364 0.409802 0.103 Uiso 1 1 calc R U . . .
C42C C 0.5181(4) 0.8814(3) 0.46598(13) 0.0525(11) Uani 1 1 d . . . . .
N43C N 0.6094(3) 0.8711(2) 0.48799(10) 0.0422(7) Uani 1 1 d . . . . .
N44C N 0.5757(3) 0.8371(2) 0.52218(9) 0.0390(7) Uani 1 1 d . . . . .
C45C C 0.4655(3) 0.8279(3) 0.52095(13) 0.0505(10) Uani 1 1 d D U . . .
C46C C 0.4272(4) 0.8547(3) 0.48567(17) 0.0598(13) Uani 1 1 d . . . . .
H46C H 0.352805 0.854424 0.477010 0.072 Uiso 1 1 calc R U . . .
C47C C 0.4049(9) 0.7936(7) 0.5559(3) 0.0597(13) Uani 0.519(12) 1 d D U P C 2
C48C C 0.2932(10) 0.7470(12) 0.5512(4) 0.065(3) Uani 0.519(12) 1 d D U P C 2
H48C H 0.255626 0.734723 0.525501 0.078 Uiso 0.519(12) 1 calc R U P C 2
C49C C 0.2376(9) 0.7188(13) 0.5839(4) 0.075(3) Uani 0.519(12) 1 d D U P C 2
H49C H 0.161391 0.692007 0.580260 0.091 Uiso 0.519(12) 1 calc R U P C 2
C50C C 0.2913(9) 0.7292(12) 0.6216(3) 0.078(3) Uani 0.519(12) 1 d D U P C 2
C51C C 0.4016(9) 0.7744(14) 0.6261(4) 0.069(3) Uani 0.519(12) 1 d D U P C 2
H51C H 0.440024 0.783484 0.651577 0.083 Uiso 0.519(12) 1 calc R U P C 2
C52C C 0.4567(9) 0.8067(14) 0.5939(3) 0.049(3) Uani 0.519(12) 1 d D U P C 2
H52C H 0.531489 0.838368 0.598083 0.059 Uiso 0.519(12) 1 calc R U P C 2
C53C C 0.2299(12) 0.6840(11) 0.6547(4) 0.108(4) Uani 0.519(12) 1 d D U P C 2
H53E H 0.150097 0.685666 0.648605 0.130 Uiso 0.519(12) 1 calc R U P C 2
C54C C 0.2590(17) 0.7456(15) 0.6963(4) 0.160(8) Uani 0.519(12) 1 d D U P C 2
H54G H 0.216379 0.711797 0.715665 0.241 Uiso 0.519(12) 1 calc R U P C 2
H54H H 0.337682 0.748975 0.703077 0.241 Uiso 0.519(12) 1 calc R U P C 2
H54I H 0.241836 0.816007 0.696953 0.241 Uiso 0.519(12) 1 calc R U P C 2
C55C C 0.242(2) 0.5697(11) 0.6529(7) 0.157(5) Uani 0.519(12) 1 d D U P C 2
H55G H 0.222816 0.532556 0.625594 0.236 Uiso 0.519(12) 1 calc R U P C 2
H55H H 0.318661 0.564446 0.660546 0.236 Uiso 0.519(12) 1 calc R U P C 2
H55I H 0.193484 0.538908 0.671398 0.236 Uiso 0.519(12) 1 calc R U P C 2
C56C C 0.3968(10) 0.7913(7) 0.5516(4) 0.0597(13) Uani 0.481(12) 1 d D U P C 1
C57C C 0.2897(12) 0.7409(17) 0.5391(4) 0.084(4) Uani 0.481(12) 1 d D U P C 1
H57G H 0.263253 0.732803 0.511941 0.101 Uiso 0.481(12) 1 calc R U P C 1
C58C C 0.2236(12) 0.7031(15) 0.5673(4) 0.094(4) Uani 0.481(12) 1 d D U P C 1
H58C H 0.150920 0.669275 0.559289 0.112 Uiso 0.481(12) 1 calc R U P C 1
C59C C 0.2617(12) 0.7138(13) 0.6072(4) 0.092(4) Uani 0.481(12) 1 d D U P C 1
C60C C 0.3655(12) 0.7707(15) 0.6190(4) 0.083(4) Uani 0.481(12) 1 d D U P C 1
H60C H 0.391654 0.780389 0.646264 0.100 Uiso 0.481(12) 1 calc R U P C 1
C61C C 0.4312(11) 0.8134(17) 0.5918(4) 0.063(4) Uani 0.481(12) 1 d D U P C 1
H61C H 0.498711 0.857224 0.600528 0.076 Uiso 0.481(12) 1 calc R U P C 1
C62C C 0.1898(14) 0.6699(13) 0.6382(5) 0.135(5) Uani 0.481(12) 1 d D U P C 1
H62C H 0.130765 0.614483 0.624212 0.162 Uiso 0.481(12) 1 calc R U P C 1
C63C C 0.1376(18) 0.7585(15) 0.6600(8) 0.164(8) Uani 0.481(12) 1 d D U P C 1
H63A H 0.090843 0.733050 0.680200 0.246 Uiso 0.481(12) 1 calc R U P C 1
H63B H 0.195427 0.813748 0.673162 0.246 Uiso 0.481(12) 1 calc R U P C 1
H63C H 0.092926 0.785824 0.640775 0.246 Uiso 0.481(12) 1 calc R U P C 1
C64C C 0.2595(19) 0.6239(19) 0.6678(7) 0.157(5) Uani 0.481(12) 1 d D U P C 1
H64A H 0.292334 0.567076 0.653180 0.236 Uiso 0.481(12) 1 calc R U P C 1
H64B H 0.317983 0.677903 0.681353 0.236 Uiso 0.481(12) 1 calc R U P C 1
H64C H 0.212518 0.597436 0.687752 0.236 Uiso 0.481(12) 1 calc R U P C 1
C41D C 0.2796(6) 0.0332(4) 1.01430(16) 0.0745(17) Uani 1 1 d . . . . .
H41J H 0.232323 0.077770 1.028814 0.112 Uiso 1 1 calc R U . . .
H41K H 0.332918 0.015237 1.033305 0.112 Uiso 1 1 calc R U . . .
H41L H 0.234402 -0.030317 1.000196 0.112 Uiso 1 1 calc R U . . .
C42D C 0.3399(5) 0.0898(3) 0.98443(13) 0.0586(13) Uani 1 1 d . . . . .
N43D N 0.2877(4) 0.1321(3) 0.95675(11) 0.0599(11) Uani 1 1 d . . . . .
N44D N 0.3645(4) 0.1792(3) 0.93427(11) 0.0555(10) Uani 1 1 d . . . . .
C45D C 0.4629(5) 0.1655(3) 0.94825(13) 0.0566(12) Uani 1 1 d . . . . .
C46D C 0.4514(5) 0.1093(4) 0.98041(14) 0.0605(13) Uani 1 1 d . . . . .
H46D H 0.508202 0.089264 0.995896 0.073 Uiso 1 1 calc R U . . .
C47D C 0.5648(5) 0.2040(3) 0.93049(13) 0.0555(12) Uani 1 1 d . . . . .
C48D C 0.6636(5) 0.2242(4) 0.95285(15) 0.0629(13) Uani 1 1 d . . . . .
H48D H 0.666116 0.212674 0.979827 0.075 Uiso 1 1 calc R U . . .
C49D C 0.7600(5) 0.2613(4) 0.93624(17) 0.0686(14) Uani 1 1 d . . . . .
H49D H 0.827820 0.272774 0.951850 0.082 Uiso 1 1 calc R U . . .
C50D C 0.7589(5) 0.2820(4) 0.89723(17) 0.0703(15) Uani 1 1 d . . . . .
C51D C 0.6610(5) 0.2603(4) 0.87501(16) 0.0663(14) Uani 1 1 d . . . . .
H51D H 0.658821 0.272380 0.848106 0.080 Uiso 1 1 calc R U . . .
C52D C 0.5643(5) 0.2207(4) 0.89079(14) 0.0604(12) Uani 1 1 d . . . . .
H52D H 0.497550 0.205100 0.874485 0.072 Uiso 1 1 calc R U . . .
C53D C 0.8646(6) 0.3273(6) 0.8798(2) 0.0867(19) Uani 1 1 d . . . . .
H53F H 0.840190 0.325113 0.851132 0.104 Uiso 1 1 calc R U . . .
C54D C 0.8919(7) 0.4369(7) 0.8941(3) 0.114(3) Uani 1 1 d . . . . .
H54J H 0.828782 0.471132 0.888577 0.172 Uiso 1 1 calc R U . . .
H54K H 0.954990 0.465445 0.880415 0.172 Uiso 1 1 calc R U . . .
H54L H 0.910501 0.448647 0.922993 0.172 Uiso 1 1 calc R U . . .
C55D C 0.9439(7) 0.2579(7) 0.8768(3) 0.134(4) Uani 1 1 d . . . . .
H55J H 0.976263 0.256480 0.903592 0.201 Uiso 1 1 calc R U . . .
H55K H 1.001787 0.281550 0.859911 0.201 Uiso 1 1 calc R U . . .
H55L H 0.907853 0.188136 0.864956 0.201 Uiso 1 1 calc R U . . .
C41E C 0.0353(5) 0.2441(5) 1.01844(15) 0.0706(15) Uani 1 1 d . . . . .
H41M H -0.025071 0.191541 1.005382 0.106 Uiso 1 1 calc R U . . .
H41N H 0.006112 0.294430 1.037967 0.106 Uiso 1 1 calc R U . . .
H41O H 0.088316 0.210668 1.032156 0.106 Uiso 1 1 calc R U . . .
C42E C 0.0913(4) 0.2987(4) 0.98766(14) 0.0589(12) Uani 1 1 d . . . . .
N43E N 0.1445(4) 0.2504(3) 0.95778(11) 0.0586(10) Uani 1 1 d . . . . .
N44E N 0.1868(4) 0.3213(3) 0.93476(11) 0.0581(10) Uani 1 1 d . . . . .
C45E C 0.1584(4) 0.4124(4) 0.94970(14) 0.0555(11) Uani 1 1 d . . . . .
C46E C 0.0988(4) 0.4008(4) 0.98340(14) 0.0604(12) Uani 1 1 d . . . . .
H46E H 0.069308 0.453502 1.000068 0.072 Uiso 1 1 calc R U . . .
C47E C 0.1879(5) 0.5056(4) 0.93141(15) 0.0610(12) Uani 1 1 d . . . . .
C48E C 0.2080(5) 0.5004(4) 0.89105(16) 0.0700(15) Uani 1 1 d . . . . .
H48E H 0.202810 0.434720 0.874437 0.084 Uiso 1 1 calc R U . . .
C49E C 0.2354(6) 0.5900(4) 0.87487(16) 0.0782(17) Uani 1 1 d . . . . .
H49E H 0.249430 0.584582 0.847319 0.094 Uiso 1 1 calc R U . . .
C50E C 0.2430(6) 0.6874(4) 0.89800(18) 0.0765(16) Uani 1 1 d D . . . .
C51E C 0.2207(5) 0.6912(4) 0.93776(18) 0.0735(15) Uani 1 1 d . . . . .
H51E H 0.223009 0.756902 0.954134 0.088 Uiso 1 1 calc R U . . .
C52E C 0.1951(5) 0.6027(4) 0.95448(16) 0.0655(13) Uani 1 1 d . . . . .
H52E H 0.182285 0.608503 0.982136 0.079 Uiso 1 1 calc R U . . .
C53E C 0.2768(8) 0.7832(5) 0.8791(2) 0.112(3) Uani 1 1 d D U . . .
H53G H 0.234553 0.772964 0.852617 0.134 Uiso 0.678(14) 1 calc R U P D 1
H53H H 0.213445 0.821880 0.884495 0.134 Uiso 0.322(14) 1 calc R U P D 2
C54E C 0.2539(15) 0.8811(7) 0.9025(4) 0.137(6) Uani 0.678(14) 1 d D U P D 1
H54M H 0.278080 0.938692 0.888294 0.205 Uiso 0.678(14) 1 calc R U P D 1
H54N H 0.174797 0.876507 0.905870 0.205 Uiso 0.678(14) 1 calc R U P D 1
H54O H 0.293707 0.893053 0.928851 0.205 Uiso 0.678(14) 1 calc R U P D 1
C55E C 0.3998(11) 0.7906(11) 0.8712(7) 0.178(8) Uani 0.678(14) 1 d D U P D 1
H55M H 0.413342 0.725035 0.855657 0.266 Uiso 0.678(14) 1 calc R U P D 1
H55N H 0.420461 0.847076 0.856043 0.266 Uiso 0.678(14) 1 calc R U P D 1
H55O H 0.443734 0.804238 0.896714 0.266 Uiso 0.678(14) 1 calc R U P D 1
C56E C 0.371(3) 0.858(2) 0.9018(7) 0.151(11) Uani 0.322(14) 1 d D U P D 2
H56G H 0.362983 0.860702 0.930585 0.226 Uiso 0.322(14) 1 calc R U P D 2
H56H H 0.440169 0.834049 0.894735 0.226 Uiso 0.322(14) 1 calc R U P D 2
H56I H 0.369617 0.926690 0.894742 0.226 Uiso 0.322(14) 1 calc R U P D 2
C57E C 0.277(3) 0.7700(17) 0.8347(3) 0.150(11) Uani 0.322(14) 1 d D U P D 2
H57H H 0.212522 0.720163 0.822894 0.225 Uiso 0.322(14) 1 calc R U P D 2
H57I H 0.273430 0.836890 0.826046 0.225 Uiso 0.322(14) 1 calc R U P D 2
H57J H 0.343982 0.744249 0.826039 0.225 Uiso 0.322(14) 1 calc R U P D 2
C41F C -0.0359(8) -0.0324(7) 0.9138(2) 0.125(4) Uani 1 1 d . . . . .
H41P H 0.004146 -0.049865 0.936792 0.188 Uiso 1 1 calc R U . . .
H41Q H -0.075979 -0.095922 0.897784 0.188 Uiso 1 1 calc R U . . .
H41R H -0.087988 0.013968 0.923361 0.188 Uiso 1 1 calc R U . . .
C42F C 0.0444(6) 0.0210(5) 0.88849(19) 0.087(2) Uani 1 1 d . . . . .
N43F N 0.1292(4) 0.0933(3) 0.90474(12) 0.0671(12) Uani 1 1 d . . . . .
N44F N 0.1876(4) 0.1281(3) 0.87442(11) 0.0579(10) Uani 1 1 d . . . . .
C45F C 0.1393(5) 0.0748(4) 0.84012(14) 0.0660(13) Uani 1 1 d D U . . .
C46F C 0.0464(6) 0.0073(5) 0.84719(18) 0.0830(19) Uani 1 1 d . . . . .
H46F H -0.003956 -0.037697 0.827983 0.100 Uiso 1 1 calc R U . . .
C47F C 0.1850(10) 0.0786(7) 0.8000(3) 0.064(4) Uani 0.5 1 d D U P E 1
C48F C 0.1195(11) 0.080(2) 0.7656(4) 0.077(5) Uani 0.5 1 d D U P E 1
H48F H 0.042069 0.075214 0.766819 0.093 Uiso 0.5 1 calc R U P E 1
C49F C 0.1669(11) 0.088(2) 0.7293(4) 0.088(5) Uani 0.5 1 d D U P E 1
H49F H 0.123738 0.100761 0.707175 0.105 Uiso 0.5 1 calc R U P E 1
C50F C 0.2777(11) 0.0790(17) 0.7255(3) 0.083(4) Uani 0.5 1 d D U P E 1
C51F C 0.3442(10) 0.0859(14) 0.7602(3) 0.063(4) Uani 0.5 1 d D U P E 1
H51F H 0.421795 0.093057 0.758961 0.076 Uiso 0.5 1 calc R U P E 1
C52F C 0.2982(10) 0.0824(12) 0.7968(3) 0.051(3) Uani 0.5 1 d D U P E 1
H52F H 0.344340 0.082585 0.819992 0.061 Uiso 0.5 1 calc R U P E 1
C53F C 0.3311(13) 0.0833(14) 0.6858(3) 0.113(5) Uani 0.5 1 d D U P E 1
H53I H 0.395789 0.045580 0.686008 0.136 Uiso 0.5 1 calc R U P E 1
C54F C 0.2537(12) 0.0309(11) 0.6502(3) 0.093(4) Uani 0.5 1 d D U P E 1
H54P H 0.238617 -0.043824 0.650649 0.140 Uiso 0.5 1 calc R U P E 1
H54Q H 0.287783 0.042912 0.625395 0.140 Uiso 0.5 1 calc R U P E 1
H54R H 0.184633 0.059580 0.651568 0.140 Uiso 0.5 1 calc R U P E 1
C55F C 0.373(2) 0.1953(16) 0.6820(6) 0.155(10) Uani 0.5 1 d D U P E 1
H55P H 0.310627 0.231857 0.678315 0.232 Uiso 0.5 1 calc R U P E 1
H55Q H 0.418175 0.196620 0.658829 0.232 Uiso 0.5 1 calc R U P E 1
H55R H 0.417716 0.229437 0.706311 0.232 Uiso 0.5 1 calc R U P E 1
C56F C 0.1899(10) 0.0840(7) 0.8014(3) 0.060(4) Uani 0.5 1 d D U P E 2
C57F C 0.3025(10) 0.1128(12) 0.7992(3) 0.056(4) Uani 0.5 1 d D U P E 2
H57K H 0.349523 0.127910 0.822977 0.068 Uiso 0.5 1 calc R U P E 2
C58F C 0.3462(11) 0.1196(14) 0.7624(4) 0.065(4) Uani 0.5 1 d D U P E 2
H58F H 0.423579 0.134345 0.760994 0.078 Uiso 0.5 1 calc R U P E 2
C59F C 0.2780(12) 0.1049(15) 0.7276(3) 0.084(4) Uani 0.5 1 d D U P E 2
C60F C 0.1683(11) 0.0596(19) 0.7291(3) 0.084(5) Uani 0.5 1 d D U P E 2
H60F H 0.125210 0.030559 0.705055 0.101 Uiso 0.5 1 calc R U P E 2
C61F C 0.1229(11) 0.0571(19) 0.7659(3) 0.069(4) Uani 0.5 1 d D U P E 2
H61F H 0.045926 0.037082 0.766880 0.083 Uiso 0.5 1 calc R U P E 2
C62F C 0.3304(13) 0.1127(11) 0.6879(4) 0.104(4) Uani 0.5 1 d D U P E 2
H62F H 0.272925 0.118031 0.666926 0.124 Uiso 0.5 1 calc R U P E 2
C63F C 0.4220(13) 0.2045(11) 0.6913(5) 0.087(4) Uani 0.5 1 d D U P E 2
H63D H 0.391358 0.269090 0.697832 0.131 Uiso 0.5 1 calc R U P E 2
H63E H 0.456912 0.203451 0.665818 0.131 Uiso 0.5 1 calc R U P E 2
H63F H 0.476839 0.200212 0.712531 0.131 Uiso 0.5 1 calc R U P E 2
C64F C 0.3838(16) 0.0156(10) 0.6752(5) 0.116(5) Uani 0.5 1 d D U P E 2
H64D H 0.433641 0.006119 0.697173 0.175 Uiso 0.5 1 calc R U P E 2
H64E H 0.425437 0.023943 0.651582 0.175 Uiso 0.5 1 calc R U P E 2
H64F H 0.326540 -0.045218 0.668773 0.175 Uiso 0.5 1 calc R U P E 2
O71A O 0.269(2) 0.8459(18) 0.7808(9) 0.213(11) Uani 0.378(7) 1 d D U P F 3
C72A C 0.343(2) 0.7966(19) 0.7561(8) 0.214(13) Uani 0.378(7) 1 d D U P F 3
H72A H 0.312565 0.789219 0.727826 0.257 Uiso 0.378(7) 1 calc R U P F 3
C73A C 0.454(2) 0.860(3) 0.7589(15) 0.256(19) Uani 0.378(7) 1 d D U P F 3
H73A H 0.502155 0.822813 0.741450 0.384 Uiso 0.378(7) 1 calc R U P F 3
H73B H 0.448327 0.926579 0.750436 0.384 Uiso 0.378(7) 1 calc R U P F 3
H73C H 0.485152 0.871762 0.786615 0.384 Uiso 0.378(7) 1 calc R U P F 3
C74A C 0.343(3) 0.6897(18) 0.7652(11) 0.192(13) Uani 0.378(7) 1 d D U P F 3
H74A H 0.393678 0.654981 0.748329 0.288 Uiso 0.378(7) 1 calc R U P F 3
H74B H 0.366122 0.693442 0.793449 0.288 Uiso 0.378(7) 1 calc R U P F 3
H74C H 0.268477 0.650311 0.759772 0.288 Uiso 0.378(7) 1 calc R U P F 3
O71B O 0.950(2) 0.7279(17) 0.7952(6) 0.162(8) Uani 0.358(11) 1 d D U P G 2
C72B C 0.961(2) 0.6504(17) 0.8199(6) 0.166(8) Uani 0.358(11) 1 d D U P G 2
H72B H 1.037375 0.633125 0.819239 0.199 Uiso 0.358(11) 1 calc R U P G 2
C73B C 0.8810(14) 0.5559(15) 0.8031(8) 0.185(13) Uani 0.358(11) 1 d D U P G 2
H73D H 0.886771 0.501707 0.819496 0.278 Uiso 0.358(11) 1 calc R U P G 2
H73E H 0.806172 0.572995 0.803315 0.278 Uiso 0.358(11) 1 calc R U P G 2
H73F H 0.897463 0.530863 0.775584 0.278 Uiso 0.358(11) 1 calc R U P G 2
C74B C 0.940(2) 0.6953(16) 0.8614(5) 0.108(7) Uani 0.358(11) 1 d D U P G 2
H74D H 0.947199 0.644168 0.879129 0.162 Uiso 0.358(11) 1 calc R U P G 2
H74E H 0.994529 0.757463 0.870612 0.162 Uiso 0.358(11) 1 calc R U P G 2
H74F H 0.866270 0.713740 0.861984 0.162 Uiso 0.358(11) 1 calc R U P G 2
O71C O 0.7775(5) 0.8785(5) 0.82755(18) 0.0769(19) Uani 0.622(7) 1 d D U P F 1
C72C C 0.7140(8) 0.9610(7) 0.8356(2) 0.083(3) Uani 0.622(7) 1 d D U P F 1
H72C H 0.764246 1.028628 0.838409 0.100 Uiso 0.622(7) 1 calc R U P F 1
C73C C 0.6284(10) 0.9565(11) 0.8027(3) 0.105(4) Uani 0.622(7) 1 d D U P F 1
H73G H 0.661711 0.947502 0.776864 0.158 Uiso 0.622(7) 1 calc R U P F 1
H73H H 0.596950 1.021080 0.806275 0.158 Uiso 0.622(7) 1 calc R U P F 1
H73I H 0.570166 0.897877 0.803367 0.158 Uiso 0.622(7) 1 calc R U P F 1
C74C C 0.6650(12) 0.9512(10) 0.8749(3) 0.106(4) Uani 0.622(7) 1 d D U P F 1
H74G H 0.619441 0.883204 0.872935 0.159 Uiso 0.622(7) 1 calc R U P F 1
H74H H 0.619606 1.005800 0.881620 0.159 Uiso 0.622(7) 1 calc R U P F 1
H74I H 0.724124 0.958369 0.895884 0.159 Uiso 0.622(7) 1 calc R U P F 1
O71D O 0.9753(16) 0.7810(15) 0.7579(6) 0.106(6) Uani 0.277(11) 1 d D U P H 4
C72D C 1.017(3) 0.715(2) 0.7824(8) 0.156(9) Uani 0.277(11) 1 d D U P H 4
H72D H 1.099559 0.724437 0.782606 0.187 Uiso 0.277(11) 1 calc R U P H 4
C73D C 0.970(5) 0.6046(18) 0.7648(11) 0.189(13) Uani 0.277(11) 1 d D U P H 4
H73J H 0.997943 0.557363 0.781036 0.283 Uiso 0.277(11) 1 calc R U P H 4
H73K H 0.889952 0.595911 0.764655 0.283 Uiso 0.277(11) 1 calc R U P H 4
H73L H 0.992494 0.588906 0.737370 0.283 Uiso 0.277(11) 1 calc R U P H 4
C74D C 0.982(5) 0.737(3) 0.8247(7) 0.173(12) Uani 0.277(11) 1 d D U P H 4
H74J H 1.011782 0.691367 0.840950 0.260 Uiso 0.277(11) 1 calc R U P H 4
H74K H 1.009948 0.809708 0.836177 0.260 Uiso 0.277(11) 1 calc R U P H 4
H74L H 0.901642 0.725771 0.824315 0.260 Uiso 0.277(11) 1 calc R U P H 4
C81 C 0.175(3) 0.394(3) 0.7785(8) 0.084(8) Uani 0.191(11) 1 d D U P I 2
H81A H 0.230225 0.447308 0.795067 0.101 Uiso 0.191(11) 1 calc R U P I 2
H81B H 0.157792 0.335674 0.793510 0.101 Uiso 0.191(11) 1 calc R U P I 2
Cl82 Cl 0.056(2) 0.447(3) 0.7702(8) 0.213(12) Uani 0.191(11) 1 d D U P I 2
Cl83 Cl 0.230(2) 0.350(3) 0.7336(10) 0.216(12) Uani 0.191(11) 1 d D U P I 2
C84 C 0.1852(15) 0.338(2) 0.7711(7) 0.095(7) Uani 0.298(11) 1 d D U P J 1
H84A H 0.241557 0.350232 0.793646 0.115 Uiso 0.298(11) 1 calc R U P J 1
H84B H 0.172711 0.263788 0.759629 0.115 Uiso 0.298(11) 1 calc R U P J 1
Cl85 Cl 0.2290(10) 0.4119(17) 0.7347(5) 0.171(7) Uani 0.298(11) 1 d D U P J 1
Cl86 Cl 0.0632(7) 0.3772(10) 0.7876(3) 0.125(5) Uani 0.298(11) 1 d D U P J 1
C87 C 0.945(4) 0.823(3) 0.7074(6) 0.194(16) Uani 0.337(5) 1 d D U P K 1
H87A H 0.918563 0.748706 0.696706 0.233 Uiso 0.337(5) 1 calc R U P K 1
H87B H 1.025944 0.833454 0.709751 0.233 Uiso 0.337(5) 1 calc R U P K 1
Cl88 Cl 0.8954(5) 0.8537(5) 0.75445(19) 0.110(2) Uani 0.337(5) 1 d D U P K 1
Cl89 Cl 0.8991(6) 0.9000(5) 0.6745(2) 0.107(2) Uani 0.337(5) 1 d D U P K 1
C90 C 0.947(3) 0.889(5) 0.6663(15) 0.114(17) Uani 0.166(4) 1 d D U P L 2
H90A H 0.878176 0.856105 0.650370 0.137 Uiso 0.166(4) 1 calc R U P L 2
H90B H 0.936031 0.959490 0.678838 0.137 Uiso 0.166(4) 1 calc R U P L 2
Cl91 Cl 0.9700(8) 0.8170(9) 0.7041(3) 0.074(3) Uani 0.166(4) 1 d D U P L 2
Cl92 Cl 1.0536(5) 0.8999(5) 0.63427(18) 0.053(2) Uani 0.166(4) 1 d D U P L 2
C93 C 1.046(5) 0.755(3) 0.7616(11) 0.125(13) Uani 0.149(6) 1 d D U P M 3
H93A H 1.122175 0.766026 0.753184 0.150 Uiso 0.149(6) 1 calc R U P M 3
H93B H 1.027090 0.822672 0.773613 0.150 Uiso 0.149(6) 1 calc R U P M 3
Cl94 Cl 0.956(2) 0.7018(16) 0.7195(5) 0.156(8) Uani 0.149(6) 1 d D U P M 3
Cl95 Cl 1.037(2) 0.6716(14) 0.7971(6) 0.157(8) Uani 0.149(6) 1 d D U P M 3
Cl97 Cl 0.1438(16) 0.3351(15) 0.7976(5) 0.174(8) Uani 0.223(10) 1 d D U P N 3
C96 C 0.173(5) 0.426(2) 0.7659(8) 0.138(11) Uani 0.223(10) 1 d D U P N 3
H96A H 0.242224 0.471533 0.775891 0.166 Uiso 0.223(10) 1 calc R U P N 3
H96B H 0.113484 0.469386 0.766803 0.166 Uiso 0.223(10) 1 calc R U P N 3
Cl98 Cl 0.184(3) 0.371(3) 0.7160(7) 0.234(12) Uani 0.223(10) 1 d D U P N 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
Zn1 O16 2.137(2) . ?
Zn1 O19 1.964(3) . ?
Zn1 N44A 2.035(3) . ?
Zn1 N44B 2.184(3) . ?
Zn1 N44C 2.046(3) . ?
B2 H2 1.07(5) . ?
B2 N43A 1.544(5) . ?
B2 N43B 1.556(5) . ?
B2 N43C 1.545(6) . ?
Zn3 O28 2.138(3) . ?
Zn3 O31 1.965(3) . ?
Zn3 N44D 2.060(4) . ?
Zn3 N44E 2.069(4) . ?
Zn3 N44F 2.136(4) . ?
B4 H4 1.22(5) . ?
B4 N43D 1.537(9) . ?
B4 N43E 1.550(7) . ?
B4 N43F 1.526(8) . ?
S11 C12 1.752(4) . ?
S11 C15 1.746(4) . ?
C12 C13 1.406(6) . ?
C12 C21 1.404(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(7) . ?
C15 C33 1.417(5) . ?
O16 C17 1.269(4) . ?
C17 C18 1.464(5) . ?
C17 C23 1.455(5) . ?
C18 O19 1.321(4) . ?
C18 C20 1.370(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(5) . ?
C21 C22 1.430(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(5) . ?
C23 C24 1.528(5) . ?
C24 C25 1.541(5) . ?
C24 C26 1.538(5) . ?
C24 C27 1.527(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O28 C29 1.264(4) . ?
C29 C30 1.475(6) . ?
C29 C35 1.451(6) . ?
C30 O31 1.306(5) . ?
C30 C32 1.374(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.409(6) . ?
C33 C34 1.425(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(5) . ?
C35 C36 1.523(6) . ?
C36 C37 1.543(6) . ?
C36 C38 1.531(6) . ?
C36 C39 1.520(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41A C42A 1.494(6) . ?
C42A N43A 1.356(5) . ?
C42A C46A 1.372(6) . ?
N43A N44A 1.365(4) . ?
N44A C45A 1.344(5) . ?
C45A C46A 1.399(6) . ?
C45A C47A 1.466(6) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.403(6) . ?
C47A C52A 1.382(7) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.367(7) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.377(8) . ?
C50A C51A 1.412(7) . ?
C50A C53A 1.532(7) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.387(7) . ?
C52A H52A 0.9500 . ?
C53A H53A 1.0000 . ?
C53A H53B 1.0000 . ?
C53A C54A 1.544(8) . ?
C53A C55A 1.582(8) . ?
C53A C56A 1.475(9) . ?
C53A C57A 1.545(8) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C41B C42B 1.496(5) . ?
C42B N43B 1.356(4) . ?
C42B C46B 1.379(5) . ?
N43B N44B 1.372(4) . ?
N44B C45B 1.339(5) . ?
C45B C46B 1.402(5) . ?
C45B C47B 1.477(5) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.388(5) . ?
C47B C52B 1.392(6) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.386(6) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.375(7) . ?
C50B C51B 1.389(7) . ?
C50B C53B 1.529(6) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.392(6) . ?
C52B H52B 0.9500 . ?
C53B H53C 1.0000 . ?
C53B H53D 1.0000 . ?
C53B C54B 1.467(8) . ?
C53B C55B 1.536(8) . ?
C53B C56B 1.496(9) . ?
C53B C57B 1.521(9) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
C41C C42C 1.509(7) . ?
C42C N43C 1.358(5) . ?
C42C C46C 1.359(7) . ?
N43C N44C 1.365(4) . ?
N44C C45C 1.345(5) . ?
C45C C46C 1.382(7) . ?
C45C C47C 1.519(8) . ?
C45C C56C 1.463(8) . ?
C46C H46C 0.9500 . ?
C47C C48C 1.415(8) . ?
C47C C52C 1.387(8) . ?
C48C H48C 0.9500 . ?
C48C C49C 1.395(8) . ?
C49C H49C 0.9500 . ?
C49C C50C 1.394(8) . ?
C50C C51C 1.394(8) . ?
C50C C53C 1.528(8) . ?
C51C H51C 0.9500 . ?
C51C C52C 1.400(8) . ?
C52C H52C 0.9500 . ?
C53C H53E 1.0000 . ?
C53C C54C 1.514(9) . ?
C53C C55C 1.533(9) . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?
C56C C57C 1.405(8) . ?
C56C C61C 1.382(8) . ?
C57C H57G 0.9500 . ?
C57C C58C 1.386(9) . ?
C58C H58C 0.9500 . ?
C58C C59C 1.390(9) . ?
C59C C60C 1.396(9) . ?
C59C C62C 1.531(8) . ?
C60C H60C 0.9500 . ?
C60C C61C 1.383(9) . ?
C61C H61C 0.9500 . ?
C62C H62C 1.0000 . ?
C62C C63C 1.523(10) . ?
C62C C64C 1.545(10) . ?
C63C H63A 0.9800 . ?
C63C H63B 0.9800 . ?
C63C H63C 0.9800 . ?
C64C H64A 0.9800 . ?
C64C H64B 0.9800 . ?
C64C H64C 0.9800 . ?
C41D H41J 0.9800 . ?
C41D H41K 0.9800 . ?
C41D H41L 0.9800 . ?
C41D C42D 1.508(6) . ?
C42D N43D 1.350(6) . ?
C42D C46D 1.376(8) . ?
N43D N44D 1.379(5) . ?
N44D C45D 1.330(7) . ?
C45D C46D 1.412(6) . ?
C45D C47D 1.473(7) . ?
C46D H46D 0.9500 . ?
C47D C48D 1.376(8) . ?
C47D C52D 1.397(6) . ?
C48D H48D 0.9500 . ?
C48D C49D 1.393(8) . ?
C49D H49D 0.9500 . ?
C49D C50D 1.391(8) . ?
C50D C51D 1.365(9) . ?
C50D C53D 1.533(8) . ?
C51D H51D 0.9500 . ?
C51D C52D 1.392(7) . ?
C52D H52D 0.9500 . ?
C53D H53F 1.0000 . ?
C53D C54D 1.438(10) . ?
C53D C55D 1.429(11) . ?
C54D H54J 0.9800 . ?
C54D H54K 0.9800 . ?
C54D H54L 0.9800 . ?
C55D H55J 0.9800 . ?
C55D H55K 0.9800 . ?
C55D H55L 0.9800 . ?
C41E H41M 0.9800 . ?
C41E H41N 0.9800 . ?
C41E H41O 0.9800 . ?
C41E C42E 1.494(6) . ?
C42E N43E 1.355(6) . ?
C42E C46E 1.370(8) . ?
N43E N44E 1.370(5) . ?
N44E C45E 1.332(6) . ?
C45E C46E 1.399(6) . ?
C45E C47E 1.469(7) . ?
C46E H46E 0.9500 . ?
C47E C48E 1.393(7) . ?
C47E C52E 1.384(7) . ?
C48E H48E 0.9500 . ?
C48E C49E 1.385(7) . ?
C49E H49E 0.9500 . ?
C49E C50E 1.388(8) . ?
C50E C51E 1.381(8) . ?
C50E C53E 1.518(7) . ?
C51E H51E 0.9500 . ?
C51E C52E 1.380(8) . ?
C52E H52E 0.9500 . ?
C53E H53G 1.0000 . ?
C53E H53H 1.0000 . ?
C53E C54E 1.478(8) . ?
C53E C55E 1.542(9) . ?
C53E C56E 1.501(10) . ?
C53E C57E 1.487(9) . ?
C54E H54M 0.9800 . ?
C54E H54N 0.9800 . ?
C54E H54O 0.9800 . ?
C55E H55M 0.9800 . ?
C55E H55N 0.9800 . ?
C55E H55O 0.9800 . ?
C56E H56G 0.9800 . ?
C56E H56H 0.9800 . ?
C56E H56I 0.9800 . ?
C57E H57H 0.9800 . ?
C57E H57I 0.9800 . ?
C57E H57J 0.9800 . ?
C41F H41P 0.9800 . ?
C41F H41Q 0.9800 . ?
C41F H41R 0.9800 . ?
C41F C42F 1.506(7) . ?
C42F N43F 1.344(8) . ?
C42F C46F 1.385(8) . ?
N43F N44F 1.377(5) . ?
N44F C45F 1.329(6) . ?
C45F C46F 1.398(7) . ?
C45F C47F 1.499(8) . ?
C45F C56F 1.491(7) . ?
C46F H46F 0.9500 . ?
C47F C48F 1.395(8) . ?
C47F C52F 1.398(8) . ?
C48F H48F 0.9500 . ?
C48F C49F 1.394(8) . ?
C49F H49F 0.9500 . ?
C49F C50F 1.399(9) . ?
C50F C51F 1.391(8) . ?
C50F C53F 1.525(8) . ?
C51F H51F 0.9500 . ?
C51F C52F 1.388(8) . ?
C52F H52F 0.9500 . ?
C53F H53I 1.0000 . ?
C53F C54F 1.517(9) . ?
C53F C55F 1.523(10) . ?
C54F H54P 0.9800 . ?
C54F H54Q 0.9800 . ?
C54F H54R 0.9800 . ?
C55F H55P 0.9800 . ?
C55F H55Q 0.9800 . ?
C55F H55R 0.9800 . ?
C56F C57F 1.393(8) . ?
C56F C61F 1.398(8) . ?
C57F H57K 0.9500 . ?
C57F C58F 1.389(8) . ?
C58F H58F 0.9500 . ?
C58F C59F 1.391(8) . ?
C59F C60F 1.403(9) . ?
C59F C62F 1.528(8) . ?
C60F H60F 0.9500 . ?
C60F C61F 1.389(8) . ?
C61F H61F 0.9500 . ?
C62F H62F 1.0000 . ?
C62F C63F 1.519(9) . ?
C62F C64F 1.536(10) . ?
C63F H63D 0.9800 . ?
C63F H63E 0.9800 . ?
C63F H63F 0.9800 . ?
C64F H64D 0.9800 . ?
C64F H64E 0.9800 . ?
C64F H64F 0.9800 . ?
O71A C72A 1.421(10) . ?
C72A H72A 1.0000 . ?
C72A C73A 1.491(10) . ?
C72A C74A 1.492(10) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
O71B C72B 1.436(10) . ?
C72B H72B 1.0000 . ?
C72B C73B 1.494(10) . ?
C72B C74B 1.487(10) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
O71C C72C 1.429(8) . ?
C72C H72C 1.0000 . ?
C72C C73C 1.491(9) . ?
C72C C74C 1.502(8) . ?
C73C H73G 0.9800 . ?
C73C H73H 0.9800 . ?
C73C H73I 0.9800 . ?
C74C H74G 0.9800 . ?
C74C H74H 0.9800 . ?
C74C H74I 0.9800 . ?
O71D C72D 1.431(10) . ?
C72D H72D 1.0000 . ?
C72D C73D 1.506(10) . ?
C72D C74D 1.512(10) . ?
C73D H73J 0.9800 . ?
C73D H73K 0.9800 . ?
C73D H73L 0.9800 . ?
C74D H74J 0.9800 . ?
C74D H74K 0.9800 . ?
C74D H74L 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 Cl82 1.740(10) . ?
C81 Cl83 1.740(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 Cl85 1.739(10) . ?
C84 Cl86 1.743(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 Cl88 1.737(10) . ?
C87 Cl89 1.754(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 Cl91 1.748(10) . ?
C90 Cl92 1.743(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 Cl94 1.758(10) . ?
C93 Cl95 1.749(10) . ?
Cl97 C96 1.740(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 Cl98 1.751(10) . ?

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
O16 Zn1 N44B 174.97(12) . . ?
O19 Zn1 O16 80.13(10) . . ?
O19 Zn1 N44A 127.21(14) . . ?
O19 Zn1 N44B 100.18(11) . . ?
O19 Zn1 N44C 134.39(14) . . ?
N44A Zn1 O16 93.03(11) . . ?
N44A Zn1 N44B 90.75(12) . . ?
N44A Zn1 N44C 97.80(13) . . ?
N44C Zn1 O16 91.76(11) . . ?
N44C Zn1 N44B 84.44(12) . . ?
N43A B2 H2 115(3) . . ?
N43A B2 N43B 107.3(3) . . ?
N43A B2 N43C 110.9(3) . . ?
N43B B2 H2 107(3) . . ?
N43C B2 H2 107(3) . . ?
N43C B2 N43B 109.5(3) . . ?
O31 Zn3 O28 79.78(12) . . ?
O31 Zn3 N44D 133.51(16) . . ?
O31 Zn3 N44E 129.21(16) . . ?
O31 Zn3 N44F 99.31(14) . . ?
N44D Zn3 O28 92.57(15) . . ?
N44D Zn3 N44E 96.54(15) . . ?
N44D Zn3 N44F 85.46(17) . . ?
N44E Zn3 O28 91.84(15) . . ?
N44E Zn3 N44F 91.50(16) . . ?
N44F Zn3 O28 176.30(15) . . ?
N43D B4 H4 110(2) . . ?
N43D B4 N43E 109.4(5) . . ?
N43E B4 H4 107(2) . . ?
N43F B4 H4 111(2) . . ?
N43F B4 N43D 110.5(4) . . ?
N43F B4 N43E 109.0(5) . . ?
C15 S11 C12 92.7(2) . . ?
C13 C12 S11 109.2(3) . . ?
C21 C12 S11 123.8(3) . . ?
C21 C12 C13 127.0(4) . . ?
C12 C13 H13 122.9 . . ?
C14 C13 C12 114.3(4) . . ?
C14 C13 H13 122.9 . . ?
C13 C14 H14 122.8 . . ?
C13 C14 C15 114.3(4) . . ?
C15 C14 H14 122.8 . . ?
C14 C15 S11 109.5(3) . . ?
C14 C15 C33 127.7(4) . . ?
C33 C15 S11 122.6(4) . . ?
C17 O16 Zn1 111.1(2) . . ?
O16 C17 C18 116.7(3) . . ?
O16 C17 C23 122.3(3) . . ?
C23 C17 C18 120.9(3) . . ?
O19 C18 C17 117.3(3) . . ?
O19 C18 C20 123.3(3) . . ?
C20 C18 C17 119.3(3) . . ?
C18 O19 Zn1 114.5(2) . . ?
C18 C20 H20 119.7 . . ?
C18 C20 C21 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C12 C21 C20 120.2(4) . . ?
C12 C21 C22 120.7(3) . . ?
C20 C21 C22 119.2(3) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 C21 123.6(3) . . ?
C23 C22 H22 118.2 . . ?
C17 C23 C24 120.1(3) . . ?
C22 C23 C17 116.5(3) . . ?
C22 C23 C24 123.4(3) . . ?
C23 C24 C25 111.2(3) . . ?
C23 C24 C26 109.9(3) . . ?
C26 C24 C25 107.6(3) . . ?
C27 C24 C23 110.0(3) . . ?
C27 C24 C25 108.4(3) . . ?
C27 C24 C26 109.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 O28 Zn3 111.3(3) . . ?
O28 C29 C30 116.6(4) . . ?
O28 C29 C35 123.0(4) . . ?
C35 C29 C30 120.3(3) . . ?
O31 C30 C29 117.0(3) . . ?
O31 C30 C32 123.8(4) . . ?
C32 C30 C29 119.2(4) . . ?
C30 O31 Zn3 115.2(3) . . ?
C30 C32 H32 119.7 . . ?
C30 C32 C33 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C15 C33 C34 118.0(4) . . ?
C32 C33 C15 122.4(4) . . ?
C32 C33 C34 119.5(3) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 C33 123.6(4) . . ?
C35 C34 H34 118.2 . . ?
C29 C35 C36 120.4(3) . . ?
C34 C35 C29 116.7(4) . . ?
C34 C35 C36 122.9(4) . . ?
C35 C36 C37 109.2(4) . . ?
C35 C36 C38 109.9(4) . . ?
C38 C36 C37 109.4(3) . . ?
C39 C36 C35 112.1(3) . . ?
C39 C36 C37 108.1(4) . . ?
C39 C36 C38 108.1(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C42A C41A H41A 109.5 . . ?
C42A C41A H41B 109.5 . . ?
C42A C41A H41C 109.5 . . ?
N43A C42A C41A 122.3(4) . . ?
N43A C42A C46A 107.3(4) . . ?
C46A C42A C41A 130.3(4) . . ?
C42A N43A B2 130.3(3) . . ?
C42A N43A N44A 110.0(3) . . ?
N44A N43A B2 119.7(3) . . ?
N43A N44A Zn1 113.9(2) . . ?
C45A N44A Zn1 137.0(3) . . ?
C45A N44A N43A 107.1(3) . . ?
N44A C45A C46A 108.9(4) . . ?
N44A C45A C47A 121.3(4) . . ?
C46A C45A C47A 129.7(4) . . ?
C42A C46A C45A 106.7(3) . . ?
C42A C46A H46A 126.7 . . ?
C45A C46A H46A 126.7 . . ?
C48A C47A C45A 120.8(4) . . ?
C52A C47A C45A 121.1(4) . . ?
C52A C47A C48A 118.1(4) . . ?
C47A C48A H48A 119.4 . . ?
C49A C48A C47A 121.1(5) . . ?
C49A C48A H48A 119.4 . . ?
C48A C49A H49A 119.2 . . ?
C48A C49A C50A 121.6(4) . . ?
C50A C49A H49A 119.2 . . ?
C49A C50A C51A 117.6(5) . . ?
C49A C50A C53A 120.8(5) . . ?
C51A C50A C53A 121.6(6) . . ?
C50A C51A H51A 119.6 . . ?
C52A C51A C50A 120.9(6) . . ?
C52A C51A H51A 119.6 . . ?
C47A C52A C51A 120.6(5) . . ?
C47A C52A H52A 119.7 . . ?
C51A C52A H52A 119.7 . . ?
C50A C53A H53A 110.7 . . ?
C50A C53A H53B 107.4 . . ?
C50A C53A C54A 114.8(6) . . ?
C50A C53A C55A 109.1(5) . . ?
C50A C53A C57A 107.6(6) . . ?
C54A C53A H53A 110.7 . . ?
C54A C53A C55A 100.2(7) . . ?
C55A C53A H53A 110.7 . . ?
C56A C53A C50A 112.2(7) . . ?
C56A C53A H53B 107.4 . . ?
C56A C53A C57A 114.4(9) . . ?
C57A C53A H53B 107.4 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53A C57A H57A 109.5 . . ?
C53A C57A H57B 109.5 . . ?
C53A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C42B C41B H41D 109.5 . . ?
C42B C41B H41E 109.5 . . ?
C42B C41B H41F 109.5 . . ?
N43B C42B C41B 123.1(3) . . ?
N43B C42B C46B 107.5(3) . . ?
C46B C42B C41B 129.4(3) . . ?
C42B N43B B2 129.4(3) . . ?
C42B N43B N44B 110.2(3) . . ?
N44B N43B B2 120.4(3) . . ?
N43B N44B Zn1 109.6(2) . . ?
C45B N44B Zn1 141.2(2) . . ?
C45B N44B N43B 106.5(3) . . ?
N44B C45B C46B 109.9(3) . . ?
N44B C45B C47B 121.9(3) . . ?
C46B C45B C47B 128.0(3) . . ?
C42B C46B C45B 105.9(3) . . ?
C42B C46B H46B 127.0 . . ?
C45B C46B H46B 127.0 . . ?
C48B C47B C45B 120.7(3) . . ?
C48B C47B C52B 117.8(3) . . ?
C52B C47B C45B 121.3(3) . . ?
C47B C48B H48B 119.4 . . ?
C49B C48B C47B 121.1(4) . . ?
C49B C48B H48B 119.4 . . ?
C48B C49B H49B 119.4 . . ?
C50B C49B C48B 121.2(4) . . ?
C50B C49B H49B 119.4 . . ?
C49B C50B C51B 118.1(4) . . ?
C49B C50B C53B 119.7(5) . . ?
C51B C50B C53B 122.2(5) . . ?
C50B C51B H51B 119.4 . . ?
C50B C51B C52B 121.1(4) . . ?
C52B C51B H51B 119.4 . . ?
C47B C52B H52B 119.7 . . ?
C51B C52B C47B 120.5(4) . . ?
C51B C52B H52B 119.7 . . ?
C50B C53B H53C 106.3 . . ?
C50B C53B H53D 105.5 . . ?
C50B C53B C55B 109.9(5) . . ?
C54B C53B C50B 113.1(6) . . ?
C54B C53B H53C 106.3 . . ?
C54B C53B C55B 114.3(7) . . ?
C55B C53B H53C 106.3 . . ?
C56B C53B C50B 113.8(8) . . ?
C56B C53B H53D 105.5 . . ?
C56B C53B C57B 114.5(11) . . ?
C57B C53B C50B 111.1(7) . . ?
C57B C53B H53D 105.5 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C53B C57B H57D 109.5 . . ?
C53B C57B H57E 109.5 . . ?
C53B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
C42C C41C H41G 109.5 . . ?
C42C C41C H41H 109.5 . . ?
C42C C41C H41I 109.5 . . ?
N43C C42C C41C 121.0(5) . . ?
N43C C42C C46C 109.6(4) . . ?
C46C C42C C41C 129.4(5) . . ?
C42C N43C B2 131.9(4) . . ?
C42C N43C N44C 107.6(4) . . ?
N44C N43C B2 120.5(3) . . ?
N43C N44C Zn1 113.9(2) . . ?
C45C N44C Zn1 138.4(3) . . ?
C45C N44C N43C 107.6(3) . . ?
N44C C45C C46C 109.5(4) . . ?
N44C C45C C47C 119.3(6) . . ?
N44C C45C C56C 125.0(6) . . ?
C46C C45C C47C 131.2(6) . . ?
C46C C45C C56C 125.5(7) . . ?
C42C C46C C45C 105.6(4) . . ?
C42C C46C H46C 127.2 . . ?
C45C C46C H46C 127.2 . . ?
C48C C47C C45C 121.5(8) . . ?
C52C C47C C45C 121.4(8) . . ?
C52C C47C C48C 117.1(7) . . ?
C47C C48C H48C 119.5 . . ?
C49C C48C C47C 121.0(8) . . ?
C49C C48C H48C 119.5 . . ?
C48C C49C H49C 119.3 . . ?
C50C C49C C48C 121.5(7) . . ?
C50C C49C H49C 119.3 . . ?
C49C C50C C53C 118.9(8) . . ?
C51C C50C C49C 117.4(7) . . ?
C51C C50C C53C 123.6(8) . . ?
C50C C51C H51C 119.3 . . ?
C50C C51C C52C 121.4(8) . . ?
C52C C51C H51C 119.3 . . ?
C47C C52C C51C 121.6(7) . . ?
C47C C52C H52C 119.2 . . ?
C51C C52C H52C 119.2 . . ?
C50C C53C H53E 106.5 . . ?
C50C C53C C55C 110.4(9) . . ?
C54C C53C C50C 114.5(9) . . ?
C54C C53C H53E 106.5 . . ?
C54C C53C C55C 111.9(12) . . ?
C55C C53C H53E 106.5 . . ?
C53C C54C H54G 109.5 . . ?
C53C C54C H54H 109.5 . . ?
C53C C54C H54I 109.5 . . ?
H54G C54C H54H 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C53C C55C H55G 109.5 . . ?
C53C C55C H55H 109.5 . . ?
C53C C55C H55I 109.5 . . ?
H55G C55C H55H 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?
C57C C56C C45C 117.3(9) . . ?
C61C C56C C45C 121.8(9) . . ?
C61C C56C C57C 120.7(8) . . ?
C56C C57C H57G 120.7 . . ?
C58C C57C C56C 118.6(8) . . ?
C58C C57C H57G 120.7 . . ?
C57C C58C H58C 119.4 . . ?
C57C C58C C59C 121.2(8) . . ?
C59C C58C H58C 119.4 . . ?
C58C C59C C60C 118.4(8) . . ?
C58C C59C C62C 121.4(10) . . ?
C60C C59C C62C 120.1(9) . . ?
C59C C60C H60C 119.3 . . ?
C61C C60C C59C 121.4(8) . . ?
C61C C60C H60C 119.3 . . ?
C56C C61C C60C 118.9(8) . . ?
C56C C61C H61C 120.6 . . ?
C60C C61C H61C 120.6 . . ?
C59C C62C H62C 109.3 . . ?
C59C C62C C64C 110.6(11) . . ?
C63C C62C C59C 107.3(11) . . ?
C63C C62C H62C 109.3 . . ?
C63C C62C C64C 110.8(13) . . ?
C64C C62C H62C 109.3 . . ?
C62C C63C H63A 109.5 . . ?
C62C C63C H63B 109.5 . . ?
C62C C63C H63C 109.5 . . ?
H63A C63C H63B 109.5 . . ?
H63A C63C H63C 109.5 . . ?
H63B C63C H63C 109.5 . . ?
C62C C64C H64A 109.5 . . ?
C62C C64C H64B 109.5 . . ?
C62C C64C H64C 109.5 . . ?
H64A C64C H64B 109.5 . . ?
H64A C64C H64C 109.5 . . ?
H64B C64C H64C 109.5 . . ?
H41J C41D H41K 109.5 . . ?
H41J C41D H41L 109.5 . . ?
H41K C41D H41L 109.5 . . ?
C42D C41D H41J 109.5 . . ?
C42D C41D H41K 109.5 . . ?
C42D C41D H41L 109.5 . . ?
N43D C42D C41D 122.7(5) . . ?
N43D C42D C46D 108.8(4) . . ?
C46D C42D C41D 128.5(5) . . ?
C42D N43D B4 131.0(4) . . ?
C42D N43D N44D 109.2(4) . . ?
N44D N43D B4 119.8(4) . . ?
N43D N44D Zn3 113.6(3) . . ?
C45D N44D Zn3 138.4(3) . . ?
C45D N44D N43D 107.1(4) . . ?
N44D C45D C46D 110.0(4) . . ?
N44D C45D C47D 122.0(4) . . ?
C46D C45D C47D 128.0(5) . . ?
C42D C46D C45D 105.0(5) . . ?
C42D C46D H46D 127.5 . . ?
C45D C46D H46D 127.5 . . ?
C48D C47D C45D 120.4(4) . . ?
C48D C47D C52D 118.3(5) . . ?
C52D C47D C45D 121.3(5) . . ?
C47D C48D H48D 119.7 . . ?
C47D C48D C49D 120.5(5) . . ?
C49D C48D H48D 119.7 . . ?
C48D C49D H49D 119.4 . . ?
C50D C49D C48D 121.2(6) . . ?
C50D C49D H49D 119.4 . . ?
C49D C50D C53D 120.9(6) . . ?
C51D C50D C49D 117.9(5) . . ?
C51D C50D C53D 121.2(5) . . ?
C50D C51D H51D 119.2 . . ?
C50D C51D C52D 121.6(5) . . ?
C52D C51D H51D 119.2 . . ?
C47D C52D H52D 119.8 . . ?
C51D C52D C47D 120.4(6) . . ?
C51D C52D H52D 119.8 . . ?
C50D C53D H53F 102.4 . . ?
C54D C53D C50D 111.0(5) . . ?
C54D C53D H53F 102.4 . . ?
C55D C53D C50D 112.0(7) . . ?
C55D C53D H53F 102.4 . . ?
C55D C53D C54D 123.5(8) . . ?
C53D C54D H54J 109.5 . . ?
C53D C54D H54K 109.5 . . ?
C53D C54D H54L 109.5 . . ?
H54J C54D H54K 109.5 . . ?
H54J C54D H54L 109.5 . . ?
H54K C54D H54L 109.5 . . ?
C53D C55D H55J 109.5 . . ?
C53D C55D H55K 109.5 . . ?
C53D C55D H55L 109.5 . . ?
H55J C55D H55K 109.5 . . ?
H55J C55D H55L 109.5 . . ?
H55K C55D H55L 109.5 . . ?
H41M C41E H41N 109.5 . . ?
H41M C41E H41O 109.5 . . ?
H41N C41E H41O 109.5 . . ?
C42E C41E H41M 109.5 . . ?
C42E C41E H41N 109.5 . . ?
C42E C41E H41O 109.5 . . ?
N43E C42E C41E 123.2(5) . . ?
N43E C42E C46E 107.8(4) . . ?
C46E C42E C41E 129.0(5) . . ?
C42E N43E B4 130.5(4) . . ?
C42E N43E N44E 109.0(4) . . ?
N44E N43E B4 120.5(4) . . ?
N43E N44E Zn3 112.7(3) . . ?
C45E N44E Zn3 137.7(3) . . ?
C45E N44E N43E 107.8(4) . . ?
N44E C45E C46E 108.7(4) . . ?
N44E C45E C47E 122.2(4) . . ?
C46E C45E C47E 129.0(5) . . ?
C42E C46E C45E 106.6(4) . . ?
C42E C46E H46E 126.7 . . ?
C45E C46E H46E 126.7 . . ?
C48E C47E C45E 122.4(5) . . ?
C52E C47E C45E 119.8(4) . . ?
C52E C47E C48E 117.9(5) . . ?
C47E C48E H48E 119.7 . . ?
C49E C48E C47E 120.7(5) . . ?
C49E C48E H48E 119.7 . . ?
C48E C49E H49E 119.2 . . ?
C48E C49E C50E 121.5(5) . . ?
C50E C49E H49E 119.2 . . ?
C49E C50E C53E 119.4(5) . . ?
C51E C50E C49E 117.1(5) . . ?
C51E C50E C53E 123.5(5) . . ?
C50E C51E H51E 119.0 . . ?
C52E C51E C50E 122.1(5) . . ?
C52E C51E H51E 119.0 . . ?
C47E C52E H52E 119.6 . . ?
C51E C52E C47E 120.8(5) . . ?
C51E C52E H52E 119.6 . . ?
C50E C53E H53G 107.5 . . ?
C50E C53E H53H 101.8 . . ?
C50E C53E C55E 108.7(7) . . ?
C54E C53E C50E 114.8(7) . . ?
C54E C53E H53G 107.5 . . ?
C54E C53E C55E 110.6(10) . . ?
C55E C53E H53G 107.5 . . ?
C56E C53E C50E 114.0(10) . . ?
C56E C53E H53H 101.8 . . ?
C57E C53E C50E 117.9(9) . . ?
C57E C53E H53H 101.8 . . ?
C57E C53E C56E 115.9(12) . . ?
C53E C54E H54M 109.5 . . ?
C53E C54E H54N 109.5 . . ?
C53E C54E H54O 109.5 . . ?
H54M C54E H54N 109.5 . . ?
H54M C54E H54O 109.5 . . ?
H54N C54E H54O 109.5 . . ?
C53E C55E H55M 109.5 . . ?
C53E C55E H55N 109.5 . . ?
C53E C55E H55O 109.5 . . ?
H55M C55E H55N 109.5 . . ?
H55M C55E H55O 109.5 . . ?
H55N C55E H55O 109.5 . . ?
C53E C56E H56G 109.5 . . ?
C53E C56E H56H 109.5 . . ?
C53E C56E H56I 109.5 . . ?
H56G C56E H56H 109.5 . . ?
H56G C56E H56I 109.5 . . ?
H56H C56E H56I 109.5 . . ?
C53E C57E H57H 109.5 . . ?
C53E C57E H57I 109.5 . . ?
C53E C57E H57J 109.5 . . ?
H57H C57E H57I 109.5 . . ?
H57H C57E H57J 109.5 . . ?
H57I C57E H57J 109.5 . . ?
H41P C41F H41Q 109.5 . . ?
H41P C41F H41R 109.5 . . ?
H41Q C41F H41R 109.5 . . ?
C42F C41F H41P 109.5 . . ?
C42F C41F H41Q 109.5 . . ?
C42F C41F H41R 109.5 . . ?
N43F C42F C41F 122.0(6) . . ?
N43F C42F C46F 109.1(5) . . ?
C46F C42F C41F 128.9(6) . . ?
C42F N43F B4 130.5(4) . . ?
C42F N43F N44F 108.8(4) . . ?
N44F N43F B4 120.7(4) . . ?
N43F N44F Zn3 111.0(3) . . ?
C45F N44F Zn3 140.2(3) . . ?
C45F N44F N43F 107.0(4) . . ?
N44F C45F C46F 110.5(4) . . ?
N44F C45F C47F 124.4(6) . . ?
N44F C45F C56F 121.0(6) . . ?
C46F C45F C47F 124.7(6) . . ?
C46F C45F C56F 128.2(6) . . ?
C42F C46F C45F 104.4(5) . . ?
C42F C46F H46F 127.8 . . ?
C45F C46F H46F 127.8 . . ?
C48F C47F C45F 122.8(9) . . ?
C48F C47F C52F 118.3(7) . . ?
C52F C47F C45F 118.8(9) . . ?
C47F C48F H48F 119.8 . . ?
C49F C48F C47F 120.5(8) . . ?
C49F C48F H48F 119.8 . . ?
C48F C49F H49F 119.9 . . ?
C48F C49F C50F 120.2(9) . . ?
C50F C49F H49F 119.9 . . ?
C49F C50F C53F 121.6(9) . . ?
C51F C50F C49F 118.0(8) . . ?
C51F C50F C53F 119.2(9) . . ?
C50F C51F H51F 119.7 . . ?
C52F C51F C50F 120.6(8) . . ?
C52F C51F H51F 119.7 . . ?
C47F C52F H52F 119.6 . . ?
C51F C52F C47F 120.9(8) . . ?
C51F C52F H52F 119.6 . . ?
C50F C53F H53I 107.8 . . ?
C54F C53F C50F 112.2(9) . . ?
C54F C53F H53I 107.8 . . ?
C54F C53F C55F 110.8(11) . . ?
C55F C53F C50F 110.2(11) . . ?
C55F C53F H53I 107.8 . . ?
C53F C54F H54P 109.5 . . ?
C53F C54F H54Q 109.5 . . ?
C53F C54F H54R 109.5 . . ?
H54P C54F H54Q 109.5 . . ?
H54P C54F H54R 109.5 . . ?
H54Q C54F H54R 109.5 . . ?
C53F C55F H55P 109.5 . . ?
C53F C55F H55Q 109.5 . . ?
C53F C55F H55R 109.5 . . ?
H55P C55F H55Q 109.5 . . ?
H55P C55F H55R 109.5 . . ?
H55Q C55F H55R 109.5 . . ?
C57F C56F C45F 122.1(9) . . ?
C57F C56F C61F 119.0(7) . . ?
C61F C56F C45F 118.9(9) . . ?
C56F C57F H57K 119.9 . . ?
C58F C57F C56F 120.1(8) . . ?
C58F C57F H57K 119.9 . . ?
C57F C58F H58F 119.6 . . ?
C57F C58F C59F 120.8(8) . . ?
C59F C58F H58F 119.6 . . ?
C58F C59F C60F 117.7(8) . . ?
C58F C59F C62F 118.7(9) . . ?
C60F C59F C62F 121.8(9) . . ?
C59F C60F H60F 120.1 . . ?
C61F C60F C59F 119.9(9) . . ?
C61F C60F H60F 120.1 . . ?
C56F C61F H61F 119.8 . . ?
C60F C61F C56F 120.3(8) . . ?
C60F C61F H61F 119.8 . . ?
C59F C62F H62F 109.8 . . ?
C59F C62F C64F 109.1(10) . . ?
C63F C62F C59F 112.2(9) . . ?
C63F C62F H62F 109.8 . . ?
C63F C62F C64F 106.1(11) . . ?
C64F C62F H62F 109.8 . . ?
C62F C63F H63D 109.5 . . ?
C62F C63F H63E 109.5 . . ?
C62F C63F H63F 109.5 . . ?
H63D C63F H63E 109.5 . . ?
H63D C63F H63F 109.5 . . ?
H63E C63F H63F 109.5 . . ?
C62F C64F H64D 109.5 . . ?
C62F C64F H64E 109.5 . . ?
C62F C64F H64F 109.5 . . ?
H64D C64F H64E 109.5 . . ?
H64D C64F H64F 109.5 . . ?
H64E C64F H64F 109.5 . . ?
O71A C72A H72A 107.0 . . ?
O71A C72A C73A 112.5(16) . . ?
O71A C72A C74A 108.9(14) . . ?
C73A C72A H72A 107.0 . . ?
C73A C72A C74A 114.1(16) . . ?
C74A C72A H72A 107.0 . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
O71B C72B H72B 109.4 . . ?
O71B C72B C73B 108.0(14) . . ?
O71B C72B C74B 107.3(13) . . ?
C73B C72B H72B 109.4 . . ?
C74B C72B H72B 109.4 . . ?
C74B C72B C73B 113.2(15) . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
O71C C72C H72C 108.9 . . ?
O71C C72C C73C 111.6(8) . . ?
O71C C72C C74C 106.3(7) . . ?
C73C C72C H72C 108.9 . . ?
C73C C72C C74C 112.2(9) . . ?
C74C C72C H72C 108.9 . . ?
C72C C73C H73G 109.5 . . ?
C72C C73C H73H 109.5 . . ?
C72C C73C H73I 109.5 . . ?
H73G C73C H73H 109.5 . . ?
H73G C73C H73I 109.5 . . ?
H73H C73C H73I 109.5 . . ?
C72C C74C H74G 109.5 . . ?
C72C C74C H74H 109.5 . . ?
C72C C74C H74I 109.5 . . ?
H74G C74C H74H 109.5 . . ?
H74G C74C H74I 109.5 . . ?
H74H C74C H74I 109.5 . . ?
O71D C72D H72D 110.0 . . ?
O71D C72D C73D 107.6(15) . . ?
O71D C72D C74D 110.7(15) . . ?
C73D C72D H72D 110.0 . . ?
C73D C72D C74D 108.5(15) . . ?
C74D C72D H72D 110.0 . . ?
C72D C73D H73J 109.5 . . ?
C72D C73D H73K 109.5 . . ?
C72D C73D H73L 109.5 . . ?
H73J C73D H73K 109.5 . . ?
H73J C73D H73L 109.5 . . ?
H73K C73D H73L 109.5 . . ?
C72D C74D H74J 109.5 . . ?
C72D C74D H74K 109.5 . . ?
C72D C74D H74L 109.5 . . ?
H74J C74D H74K 109.5 . . ?
H74J C74D H74L 109.5 . . ?
H74K C74D H74L 109.5 . . ?
H81A C81 H81B 108.0 . . ?
Cl82 C81 H81A 109.4 . . ?
Cl82 C81 H81B 109.4 . . ?
Cl83 C81 H81A 109.4 . . ?
Cl83 C81 H81B 109.4 . . ?
Cl83 C81 Cl82 111.2(12) . . ?
H84A C84 H84B 108.5 . . ?
Cl85 C84 H84A 110.2 . . ?
Cl85 C84 H84B 110.2 . . ?
Cl85 C84 Cl86 107.5(8) . . ?
Cl86 C84 H84A 110.2 . . ?
Cl86 C84 H84B 110.2 . . ?
H87A C87 H87B 108.1 . . ?
Cl88 C87 H87A 109.5 . . ?
Cl88 C87 H87B 109.5 . . ?
Cl88 C87 Cl89 110.6(9) . . ?
Cl89 C87 H87A 109.5 . . ?
Cl89 C87 H87B 109.5 . . ?
H90A C90 H90B 107.7 . . ?
Cl91 C90 H90A 108.8 . . ?
Cl91 C90 H90B 108.8 . . ?
Cl92 C90 H90A 108.8 . . ?
Cl92 C90 H90B 108.8 . . ?
Cl92 C90 Cl91 113.6(9) . . ?
H93A C93 H93B 108.1 . . ?
Cl94 C93 H93A 109.5 . . ?
Cl94 C93 H93B 109.5 . . ?
Cl95 C93 H93A 109.5 . . ?
Cl95 C93 H93B 109.5 . . ?
Cl95 C93 Cl94 110.6(12) . . ?
Cl97 C96 H96A 108.8 . . ?
Cl97 C96 H96B 108.8 . . ?
Cl97 C96 Cl98 113.9(13) . . ?
H96A C96 H96B 107.7 . . ?
Cl98 C96 H96A 108.8 . . ?
Cl98 C96 H96B 108.8 . . ?

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 O16 C17 C18 -2.6(5) . . . . ?
Zn1 O16 C17 C23 175.8(3) . . . . ?
Zn1 N44A C45A C46A 161.8(3) . . . . ?
Zn1 N44A C45A C47A -16.5(6) . . . . ?
Zn1 N44B C45B C46B 155.7(3) . . . . ?
Zn1 N44B C45B C47B -29.4(6) . . . . ?
Zn1 N44C C45C C46C -175.8(3) . . . . ?
Zn1 N44C C45C C47C 4.9(6) . . . . ?
Zn1 N44C C45C C56C 2.1(7) . . . . ?
B2 N43A N44A Zn1 14.5(4) . . . . ?
B2 N43A N44A C45A -178.9(3) . . . . ?
B2 N43B N44B Zn1 18.9(4) . . . . ?
B2 N43B N44B C45B -175.8(3) . . . . ?
B2 N43C N44C Zn1 -4.6(4) . . . . ?
B2 N43C N44C C45C 177.9(3) . . . . ?
Zn3 O28 C29 C30 -0.4(5) . . . . ?
Zn3 O28 C29 C35 179.8(3) . . . . ?
Zn3 N44D C45D C46D 167.5(4) . . . . ?
Zn3 N44D C45D C47D -13.7(7) . . . . ?
Zn3 N44E C45E C46E -161.9(4) . . . . ?
Zn3 N44E C45E C47E 18.7(9) . . . . ?
Zn3 N44F C45F C46F -160.4(5) . . . . ?
Zn3 N44F C45F C47F 25.6(10) . . . . ?
Zn3 N44F C45F C56F 24.9(9) . . . . ?
B4 N43D N44D Zn3 7.4(5) . . . . ?
B4 N43D N44D C45D 178.6(4) . . . . ?
B4 N43E N44E Zn3 -11.2(6) . . . . ?
B4 N43E N44E C45E -178.9(5) . . . . ?
B4 N43F N44F Zn3 -13.7(6) . . . . ?
B4 N43F N44F C45F 178.1(5) . . . . ?
S11 C12 C13 C14 -0.1(8) . . . . ?
S11 C12 C21 C20 175.1(4) . . . . ?
S11 C12 C21 C22 -4.7(7) . . . . ?
S11 C15 C33 C32 -3.1(8) . . . . ?
S11 C15 C33 C34 179.2(4) . . . . ?
C12 S11 C15 C14 0.6(5) . . . . ?
C12 S11 C15 C33 176.8(5) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C12 C21 C22 C23 179.4(5) . . . . ?
C13 C12 C21 C20 -2.6(9) . . . . ?
C13 C12 C21 C22 177.5(6) . . . . ?
C13 C14 C15 S11 -0.7(8) . . . . ?
C13 C14 C15 C33 -176.7(6) . . . . ?
C14 C15 C33 C32 172.4(6) . . . . ?
C14 C15 C33 C34 -5.3(9) . . . . ?
C15 S11 C12 C13 -0.3(5) . . . . ?
C15 S11 C12 C21 -178.4(5) . . . . ?
C15 C33 C34 C35 176.7(5) . . . . ?
O16 C17 C18 O19 -0.9(6) . . . . ?
O16 C17 C18 C20 178.3(4) . . . . ?
O16 C17 C23 C22 -178.4(4) . . . . ?
O16 C17 C23 C24 1.4(6) . . . . ?
C17 C18 O19 Zn1 4.3(5) . . . . ?
C17 C18 C20 C21 0.0(7) . . . . ?
C17 C23 C24 C25 177.3(4) . . . . ?
C17 C23 C24 C26 58.2(5) . . . . ?
C17 C23 C24 C27 -62.6(5) . . . . ?
C18 C17 C23 C22 -0.1(6) . . . . ?
C18 C17 C23 C24 179.7(4) . . . . ?
C18 C20 C21 C12 -179.6(5) . . . . ?
C18 C20 C21 C22 0.3(7) . . . . ?
O19 C18 C20 C21 179.2(5) . . . . ?
C20 C18 O19 Zn1 -174.9(4) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C12 C13 C14 177.9(6) . . . . ?
C21 C22 C23 C17 0.4(6) . . . . ?
C21 C22 C23 C24 -179.4(4) . . . . ?
C22 C23 C24 C25 -2.9(6) . . . . ?
C22 C23 C24 C26 -122.0(4) . . . . ?
C22 C23 C24 C27 117.2(4) . . . . ?
C23 C17 C18 O19 -179.3(4) . . . . ?
C23 C17 C18 C20 -0.1(7) . . . . ?
O28 C29 C30 O31 1.9(6) . . . . ?
O28 C29 C30 C32 -180.0(4) . . . . ?
O28 C29 C35 C34 -179.2(4) . . . . ?
O28 C29 C35 C36 -0.6(7) . . . . ?
C29 C30 O31 Zn3 -2.5(5) . . . . ?
C29 C30 C32 C33 -1.3(7) . . . . ?
C29 C35 C36 C37 59.3(6) . . . . ?
C29 C35 C36 C38 -60.7(5) . . . . ?
C29 C35 C36 C39 179.0(4) . . . . ?
C30 C29 C35 C34 1.1(6) . . . . ?
C30 C29 C35 C36 179.6(4) . . . . ?
C30 C32 C33 C15 -175.7(5) . . . . ?
C30 C32 C33 C34 2.0(8) . . . . ?
O31 C30 C32 C33 176.6(5) . . . . ?
C32 C30 O31 Zn3 179.6(4) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C33 C34 C35 C29 -0.4(7) . . . . ?
C33 C34 C35 C36 -178.9(4) . . . . ?
C34 C35 C36 C37 -122.2(5) . . . . ?
C34 C35 C36 C38 117.7(5) . . . . ?
C34 C35 C36 C39 -2.5(6) . . . . ?
C35 C29 C30 O31 -178.3(4) . . . . ?
C35 C29 C30 C32 -0.2(7) . . . . ?
C41A C42A N43A B2 -1.5(6) . . . . ?
C41A C42A N43A N44A 179.6(3) . . . . ?
C41A C42A C46A C45A -179.7(4) . . . . ?
C42A N43A N44A Zn1 -166.5(2) . . . . ?
C42A N43A N44A C45A 0.1(4) . . . . ?
N43A B2 N43B C42B 108.2(4) . . . . ?
N43A B2 N43B N44B -74.0(4) . . . . ?
N43A B2 N43C C42C -121.8(4) . . . . ?
N43A B2 N43C N44C 60.2(4) . . . . ?
N43A C42A C46A C45A 0.0(4) . . . . ?
N43A N44A C45A C46A -0.1(4) . . . . ?
N43A N44A C45A C47A -178.5(3) . . . . ?
N44A C45A C46A C42A 0.1(5) . . . . ?
N44A C45A C47A C48A 146.2(4) . . . . ?
N44A C45A C47A C52A -31.5(6) . . . . ?
C45A C47A C48A C49A -174.3(4) . . . . ?
C45A C47A C52A C51A 173.8(5) . . . . ?
C46A C42A N43A B2 178.9(4) . . . . ?
C46A C42A N43A N44A 0.0(4) . . . . ?
C46A C45A C47A C48A -31.7(7) . . . . ?
C46A C45A C47A C52A 150.6(5) . . . . ?
C47A C45A C46A C42A 178.3(4) . . . . ?
C47A C48A C49A C50A -0.3(8) . . . . ?
C48A C47A C52A C51A -4.0(8) . . . . ?
C48A C49A C50A C51A -2.4(8) . . . . ?
C48A C49A C50A C53A 175.3(5) . . . . ?
C49A C50A C51A C52A 1.9(9) . . . . ?
C49A C50A C53A C54A 174.2(9) . . . . ?
C49A C50A C53A C55A -74.3(8) . . . . ?
C49A C50A C53A C56A -111.5(12) . . . . ?
C49A C50A C53A C57A 121.8(8) . . . . ?
C50A C51A C52A C47A 1.3(9) . . . . ?
C51A C50A C53A C54A -8.2(10) . . . . ?
C51A C50A C53A C55A 103.4(8) . . . . ?
C51A C50A C53A C56A 66.1(12) . . . . ?
C51A C50A C53A C57A -60.6(9) . . . . ?
C52A C47A C48A C49A 3.5(7) . . . . ?
C53A C50A C51A C52A -175.8(6) . . . . ?
C41B C42B N43B B2 -4.8(6) . . . . ?
C41B C42B N43B N44B 177.2(3) . . . . ?
C41B C42B C46B C45B -178.4(4) . . . . ?
C42B N43B N44B Zn1 -162.9(2) . . . . ?
C42B N43B N44B C45B 2.4(4) . . . . ?
N43B B2 N43A C42A -126.0(4) . . . . ?
N43B B2 N43A N44A 52.8(4) . . . . ?
N43B B2 N43C C42C 119.9(4) . . . . ?
N43B B2 N43C N44C -58.1(4) . . . . ?
N43B C42B C46B C45B 0.7(4) . . . . ?
N43B N44B C45B C46B -2.0(4) . . . . ?
N43B N44B C45B C47B 172.9(3) . . . . ?
N44B C45B C46B C42B 0.8(4) . . . . ?
N44B C45B C47B C48B -29.7(5) . . . . ?
N44B C45B C47B C52B 154.1(4) . . . . ?
C45B C47B C48B C49B -174.4(4) . . . . ?
C45B C47B C52B C51B 174.6(4) . . . . ?
C46B C42B N43B B2 176.1(4) . . . . ?
C46B C42B N43B N44B -1.9(4) . . . . ?
C46B C45B C47B C48B 144.2(4) . . . . ?
C46B C45B C47B C52B -32.0(6) . . . . ?
C47B C45B C46B C42B -173.7(4) . . . . ?
C47B C48B C49B C50B 0.3(7) . . . . ?
C48B C47B C52B C51B -1.7(6) . . . . ?
C48B C49B C50B C51B -2.7(8) . . . . ?
C48B C49B C50B C53B 175.2(5) . . . . ?
C49B C50B C51B C52B 2.9(8) . . . . ?
C49B C50B C53B C54B 127.4(7) . . . . ?
C49B C50B C53B C55B -103.5(8) . . . . ?
C49B C50B C53B C56B -69.1(15) . . . . ?
C49B C50B C53B C57B 61.9(11) . . . . ?
C50B C51B C52B C47B -0.7(7) . . . . ?
C51B C50B C53B C54B -54.8(8) . . . . ?
C51B C50B C53B C55B 74.3(8) . . . . ?
C51B C50B C53B C56B 108.6(15) . . . . ?
C51B C50B C53B C57B -120.3(11) . . . . ?
C52B C47B C48B C49B 1.9(6) . . . . ?
C53B C50B C51B C52B -174.9(5) . . . . ?
C41C C42C N43C B2 3.1(6) . . . . ?
C41C C42C N43C N44C -178.7(3) . . . . ?
C41C C42C C46C C45C 179.1(4) . . . . ?
C42C N43C N44C Zn1 176.9(2) . . . . ?
C42C N43C N44C C45C -0.6(4) . . . . ?
N43C B2 N43A C42A 114.4(4) . . . . ?
N43C B2 N43A N44A -66.8(4) . . . . ?
N43C B2 N43B C42B -131.4(4) . . . . ?
N43C B2 N43B N44B 46.4(4) . . . . ?
N43C C42C C46C C45C 0.4(4) . . . . ?
N43C N44C C45C C46C 0.8(4) . . . . ?
N43C N44C C45C C47C -178.5(4) . . . . ?
N43C N44C C45C C56C 178.6(5) . . . . ?
N44C C45C C46C C42C -0.7(4) . . . . ?
N44C C45C C47C C48C -156.7(8) . . . . ?
N44C C45C C47C C52C 23.4(11) . . . . ?
N44C C45C C56C C57C -150.8(11) . . . . ?
N44C C45C C56C C61C 35.0(13) . . . . ?
C45C C47C C48C C49C -177.9(11) . . . . ?
C45C C47C C52C C51C -179.5(12) . . . . ?
C45C C56C C57C C58C 178.4(13) . . . . ?
C45C C56C C61C C60C -175.7(13) . . . . ?
C46C C42C N43C B2 -178.1(4) . . . . ?
C46C C42C N43C N44C 0.1(4) . . . . ?
C46C C45C C47C C48C 24.1(11) . . . . ?
C46C C45C C47C C52C -155.8(10) . . . . ?
C46C C45C C56C C57C 26.7(12) . . . . ?
C46C C45C C56C C61C -147.5(12) . . . . ?
C47C C45C C46C C42C 178.5(5) . . . . ?
C47C C48C C49C C50C -4(2) . . . . ?
C48C C47C C52C C51C 0.6(19) . . . . ?
C48C C49C C50C C51C 4(2) . . . . ?
C48C C49C C50C C53C -172.1(13) . . . . ?
C49C C50C C51C C52C -1(2) . . . . ?
C49C C50C C53C C54C -146.0(16) . . . . ?
C49C C50C C53C C55C 86.6(18) . . . . ?
C50C C51C C52C C47C -1(2) . . . . ?
C51C C50C C53C C54C 39(2) . . . . ?
C51C C50C C53C C55C -88.8(19) . . . . ?
C52C C47C C48C C49C 2.0(17) . . . . ?
C53C C50C C51C C52C 174.5(14) . . . . ?
C56C C45C C46C C42C -178.5(5) . . . . ?
C56C C57C C58C C59C 0(2) . . . . ?
C57C C56C C61C C60C 10(2) . . . . ?
C57C C58C C59C C60C 5(2) . . . . ?
C57C C58C C59C C62C -178.5(16) . . . . ?
C58C C59C C60C C61C -2(3) . . . . ?
C58C C59C C62C C63C -97.6(19) . . . . ?
C58C C59C C62C C64C 141.4(18) . . . . ?
C59C C60C C61C C56C -6(3) . . . . ?
C60C C59C C62C C63C 78.9(19) . . . . ?
C60C C59C C62C C64C -42(2) . . . . ?
C61C C56C C57C C58C -7(2) . . . . ?
C62C C59C C60C C61C -178.4(16) . . . . ?
C41D C42D N43D B4 1.0(8) . . . . ?
C41D C42D N43D N44D 179.3(4) . . . . ?
C41D C42D C46D C45D -179.4(5) . . . . ?
C42D N43D N44D Zn3 -171.1(3) . . . . ?
C42D N43D N44D C45D 0.1(5) . . . . ?
N43D B4 N43E C42E -110.1(6) . . . . ?
N43D B4 N43E N44E 67.2(6) . . . . ?
N43D B4 N43F C42F 128.9(7) . . . . ?
N43D B4 N43F N44F -50.5(6) . . . . ?
N43D C42D C46D C45D -0.4(5) . . . . ?
N43D N44D C45D C46D -0.3(5) . . . . ?
N43D N44D C45D C47D 178.5(4) . . . . ?
N44D C45D C46D C42D 0.5(5) . . . . ?
N44D C45D C47D C48D 155.7(4) . . . . ?
N44D C45D C47D C52D -24.4(7) . . . . ?
C45D C47D C48D C49D -179.5(4) . . . . ?
C45D C47D C52D C51D 178.0(4) . . . . ?
C46D C42D N43D B4 -178.1(5) . . . . ?
C46D C42D N43D N44D 0.2(5) . . . . ?
C46D C45D C47D C48D -25.7(7) . . . . ?
C46D C45D C47D C52D 154.2(5) . . . . ?
C47D C45D C46D C42D -178.3(4) . . . . ?
C47D C48D C49D C50D 2.0(8) . . . . ?
C48D C47D C52D C51D -2.2(7) . . . . ?
C48D C49D C50D C51D -2.9(8) . . . . ?
C48D C49D C50D C53D 177.3(5) . . . . ?
C49D C50D C51D C52D 1.4(8) . . . . ?
C49D C50D C53D C54D -78.1(8) . . . . ?
C49D C50D C53D C55D 64.3(9) . . . . ?
C50D C51D C52D C47D 1.2(8) . . . . ?
C51D C50D C53D C54D 102.1(8) . . . . ?
C51D C50D C53D C55D -115.5(8) . . . . ?
C52D C47D C48D C49D 0.6(7) . . . . ?
C53D C50D C51D C52D -178.9(5) . . . . ?
C41E C42E N43E B4 -2.4(9) . . . . ?
C41E C42E N43E N44E -179.9(5) . . . . ?
C41E C42E C46E C45E -179.3(5) . . . . ?
C42E N43E N44E Zn3 166.6(3) . . . . ?
C42E N43E N44E C45E -1.1(6) . . . . ?
N43E B4 N43D C42D 113.9(5) . . . . ?
N43E B4 N43D N44D -64.3(5) . . . . ?
N43E B4 N43F C42F -110.8(7) . . . . ?
N43E B4 N43F N44F 69.8(6) . . . . ?
N43E C42E C46E C45E 0.1(6) . . . . ?
N43E N44E C45E C46E 1.2(6) . . . . ?
N43E N44E C45E C47E -178.2(5) . . . . ?
N44E C45E C46E C42E -0.9(6) . . . . ?
N44E C45E C47E C48E 25.2(9) . . . . ?
N44E C45E C47E C52E -155.6(5) . . . . ?
C45E C47E C48E C49E 179.9(6) . . . . ?
C45E C47E C52E C51E -178.8(5) . . . . ?
C46E C42E N43E B4 178.1(6) . . . . ?
C46E C42E N43E N44E 0.6(6) . . . . ?
C46E C45E C47E C48E -154.2(6) . . . . ?
C46E C45E C47E C52E 25.0(9) . . . . ?
C47E C45E C46E C42E 178.6(5) . . . . ?
C47E C48E C49E C50E -0.6(11) . . . . ?
C48E C47E C52E C51E 0.4(9) . . . . ?
C48E C49E C50E C51E -0.7(11) . . . . ?
C48E C49E C50E C53E 178.1(7) . . . . ?
C49E C50E C51E C52E 1.9(10) . . . . ?
C49E C50E C53E C54E 164.4(10) . . . . ?
C49E C50E C53E C55E -71.1(12) . . . . ?
C49E C50E C53E C56E -127.8(19) . . . . ?
C49E C50E C53E C57E 13(2) . . . . ?
C50E C51E C52E C47E -1.8(10) . . . . ?
C51E C50E C53E C54E -16.8(13) . . . . ?
C51E C50E C53E C55E 107.7(12) . . . . ?
C51E C50E C53E C56E 51(2) . . . . ?
C51E C50E C53E C57E -168.0(19) . . . . ?
C52E C47E C48E C49E 0.7(9) . . . . ?
C53E C50E C51E C52E -176.9(7) . . . . ?
C41F C42F N43F B4 0.7(12) . . . . ?
C41F C42F N43F N44F -179.8(7) . . . . ?
C41F C42F C46F C45F -178.9(9) . . . . ?
C42F N43F N44F Zn3 166.7(5) . . . . ?
C42F N43F N44F C45F -1.5(7) . . . . ?
N43F B4 N43D C42D -126.0(5) . . . . ?
N43F B4 N43D N44D 55.8(6) . . . . ?
N43F B4 N43E C42E 128.9(5) . . . . ?
N43F B4 N43E N44E -53.8(7) . . . . ?
N43F C42F C46F C45F 1.2(9) . . . . ?
N43F N44F C45F C46F 2.3(7) . . . . ?
N43F N44F C45F C47F -171.8(7) . . . . ?
N43F N44F C45F C56F -172.5(6) . . . . ?
N44F C45F C46F C42F -2.2(8) . . . . ?
N44F C45F C47F C48F -139.8(13) . . . . ?
N44F C45F C47F C52F 39.3(11) . . . . ?
N44F C45F C56F C57F 25.3(11) . . . . ?
N44F C45F C56F C61F -158.4(12) . . . . ?
C45F C47F C48F C49F 177.0(15) . . . . ?
C45F C47F C52F C51F 179.9(11) . . . . ?
C45F C56F C57F C58F 179.5(11) . . . . ?
C45F C56F C61F C60F -176.6(15) . . . . ?
C46F C42F N43F B4 -179.4(6) . . . . ?
C46F C42F N43F N44F 0.1(8) . . . . ?
C46F C45F C47F C48F 47.0(14) . . . . ?
C46F C45F C47F C52F -134.0(10) . . . . ?
C46F C45F C56F C57F -148.4(11) . . . . ?
C46F C45F C56F C61F 27.9(14) . . . . ?
C47F C45F C46F C42F 171.9(8) . . . . ?
C47F C48F C49F C50F 10(3) . . . . ?
C48F C47F C52F C51F -1.0(19) . . . . ?
C48F C49F C50F C51F -15(3) . . . . ?
C48F C49F C50F C53F 177.4(17) . . . . ?
C49F C50F C51F C52F 12(3) . . . . ?
C49F C50F C53F C54F -37(2) . . . . ?
C49F C50F C53F C55F 87(2) . . . . ?
C50F C51F C52F C47F -4(2) . . . . ?
C51F C50F C53F C54F 155.6(18) . . . . ?
C51F C50F C53F C55F -80(2) . . . . ?
C52F C47F C48F C49F -2(2) . . . . ?
C53F C50F C51F C52F 179.9(15) . . . . ?
C56F C45F C46F C42F 172.1(7) . . . . ?
C56F C57F C58F C59F 5(2) . . . . ?
C57F C56F C61F C60F 0(2) . . . . ?
C57F C58F C59F C60F -15(3) . . . . ?
C57F C58F C59F C62F -179.7(14) . . . . ?
C58F C59F C60F C61F 18(3) . . . . ?
C58F C59F C62F C63F -44(2) . . . . ?
C58F C59F C62F C64F 73.5(18) . . . . ?
C59F C60F C61F C56F -10(3) . . . . ?
C60F C59F C62F C63F 152(2) . . . . ?
C60F C59F C62F C64F -91(2) . . . . ?
C61F C56F C57F C58F 3.2(18) . . . . ?
C62F C59F C60F C61F -177.9(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and iPrOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SQ2Th2
_database_code_depnum_ccdc_archive 'CCDC 2260982'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojatz'
;University of South Florida
United States of America
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            'bis(semiquinone) bithiophene'
_chemical_name_systematic        SQ2Th2
_chemical_formula_moiety         
'C106 H118 B2 N12 O4 S2 Zn2, 3.571(C H2 Cl2), 3.726(C2 H6 O), 1.466 O'
_chemical_formula_sum            'C117.02 H147.50 B2 Cl7.14 N12 O9.19 S2 Zn2'
_chemical_formula_weight         2338.83
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4225(3)
_cell_length_b                   14.9204(4)
_cell_length_c                   19.1678(5)
_cell_angle_alpha                86.9480(10)
_cell_angle_beta                 83.9220(10)
_cell_angle_gamma                73.1760(10)
_cell_volume                     3108.46(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9305
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      79.80
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.6639.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1231
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            136799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.199
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON II CMOS area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II CPAD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec 3.0 Imus'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12177
_reflns_number_total             13426
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13426
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.035
_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)+(0.0618P)²+2.7066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O121)=Sof(H121)=Sof(C122)=Sof(H12D)=Sof(H12E)=Sof(C123)=Sof(H12F)=
 Sof(H12G)=Sof(H12H)=FVAR(1)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(Cl82)=Sof(Cl83)=FVAR(2)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(Cl92)=Sof(Cl93)=FVAR(3)
 Sof(H111)=Sof(C112)=Sof(H11A)=Sof(H11B)=Sof(C113)=Sof(H11C)=Sof(H11D)=
 Sof(H11E)=1-FVAR(4)
 Sof(O101)=Sof(H101)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(C103)=Sof(H10C)=
 Sof(H10D)=Sof(H10E)=FVAR(4)
 Sof(C132)=Sof(H13D)=Sof(H13E)=Sof(O131)=Sof(H131)=Sof(C133)=Sof(H13F)=
 Sof(H13G)=Sof(H13H)=FVAR(5)
3.a Ternary CH refined with riding coordinates:
 C32(H32), C47(H47), C62(H62)
3.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C81(H81A,H81B), C91(H91A,H91B), C102(H10A,H10B), C112(H11A,
 H11B), C122(H12D,H12E), C132(H13D,H13E)
3.c Me refined with riding coordinates:
 C133(H13F,H13G,H13H)
3.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C18(H18), C19(H19), C24(H24), C27(H27), C28(H28), C30(H30),
 C31(H31), C39(H39), C42(H42), C43(H43), C45(H45), C46(H46), C54(H54), C57(H57),
  C58(H58), C60(H60), C61(H61)
3.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C23(H23A,H23B,
 H23C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C103(H10C,H10D,H10E), C113(H11C,H11D,H11E), C123(H12F,
 H12G,H12H)
3.f Idealised tetrahedral OH refined as rotating group:
 O101(H101), O111(H111), O121(H121), O131(H131)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.58899(2) 0.63639(2) 0.68575(2) 0.02086(7) Uani 1 1 d . . . . .
B2 B 0.73764(18) 0.47322(14) 0.59472(11) 0.0258(4) Uani 1 1 d . . . . .
H2 H 0.792(2) 0.4171(15) 0.5628(11) 0.025(5) Uiso 1 1 d . . . . .
O3 O 0.48163(11) 0.68231(8) 0.77034(6) 0.0239(2) Uani 1 1 d . . . . .
O4 O 0.57767(11) 0.78321(8) 0.67610(6) 0.0220(2) Uani 1 1 d . . . . .
C5 C 0.50135(14) 0.82864(12) 0.72344(9) 0.0202(3) Uani 1 1 d . . . . .
C6 C 0.44439(15) 0.77341(12) 0.77544(9) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.35366(16) 0.81860(12) 0.82545(9) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.317030 0.783114 0.858933 0.029 Uiso 1 1 calc R U . . .
C8 C 0.31515(16) 0.91686(12) 0.82709(9) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.37572(16) 0.97007(12) 0.77891(9) 0.0233(3) Uani 1 1 d . . . . .
H9 H 0.350905 1.036333 0.782196 0.028 Uiso 1 1 calc R U . . .
C10 C 0.46745(15) 0.92984(12) 0.72851(9) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.53094(16) 0.98701(12) 0.67709(9) 0.0231(3) Uani 1 1 d . . . . .
C12 C 0.67084(17) 0.95281(14) 0.68078(10) 0.0290(4) Uani 1 1 d . . . . .
H12A H 0.701110 0.886193 0.669733 0.043 Uiso 1 1 calc R U . . .
H12B H 0.689772 0.961747 0.728162 0.043 Uiso 1 1 calc R U . . .
H12C H 0.710758 0.988718 0.646805 0.043 Uiso 1 1 calc R U . . .
C13 C 0.50030(17) 0.97621(13) 0.60232(9) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.542287 1.011504 0.569020 0.039 Uiso 1 1 calc R U . . .
H13B H 0.411349 1.000389 0.599939 0.039 Uiso 1 1 calc R U . . .
H13C H 0.527731 0.909847 0.590363 0.039 Uiso 1 1 calc R U . . .
C14 C 0.48747(19) 1.09137(13) 0.69438(11) 0.0315(4) Uani 1 1 d . . . . .
H14A H 0.531754 1.125716 0.661662 0.047 Uiso 1 1 calc R U . . .
H14B H 0.503790 1.099311 0.742498 0.047 Uiso 1 1 calc R U . . .
H14C H 0.399095 1.115746 0.690014 0.047 Uiso 1 1 calc R U . . .
C15 C 0.21584(16) 0.96462(13) 0.87509(9) 0.0245(3) Uani 1 1 d . . . . .
S16 S 0.15423(4) 0.90270(3) 0.94121(2) 0.02691(10) Uani 1 1 d . . . . .
C17 C 0.04305(16) 1.00253(13) 0.97116(9) 0.0253(4) Uani 1 1 d . . . . .
C18 C 0.05464(18) 1.08049(14) 0.93059(10) 0.0307(4) Uani 1 1 d . . . . .
H18 H 0.001924 1.141971 0.938431 0.037 Uiso 1 1 calc R U . . .
C19 C 0.15052(18) 1.05964(13) 0.87769(10) 0.0308(4) Uani 1 1 d . . . . .
H19 H 0.169997 1.105670 0.846149 0.037 Uiso 1 1 calc R U . . .
N20 N 0.56815(13) 0.62552(10) 0.58255(8) 0.0225(3) Uani 1 1 d . . . . .
N21 N 0.64962(13) 0.54880(10) 0.55081(8) 0.0241(3) Uani 1 1 d . . . . .
C22 C 0.63096(16) 0.55104(13) 0.48202(10) 0.0258(4) Uani 1 1 d . . . . .
C23 C 0.70109(19) 0.47588(15) 0.43221(11) 0.0335(4) Uani 1 1 d . . . . .
H23A H 0.789049 0.460920 0.437696 0.050 Uiso 1 1 calc R U . . .
H23B H 0.686431 0.497850 0.383931 0.050 Uiso 1 1 calc R U . . .
H23C H 0.673681 0.419700 0.442392 0.050 Uiso 1 1 calc R U . . .
C24 C 0.53712(17) 0.63030(13) 0.46913(9) 0.0264(4) Uani 1 1 d . . . . .
H24 H 0.504885 0.650650 0.425437 0.032 Uiso 1 1 calc R U . . .
C25 C 0.49894(16) 0.67475(12) 0.53366(9) 0.0230(3) Uani 1 1 d . . . . .
C26 C 0.39661(16) 0.75866(12) 0.55198(9) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.32805(16) 0.76557(12) 0.61743(9) 0.0242(3) Uani 1 1 d . . . . .
H27 H 0.347083 0.714982 0.650519 0.029 Uiso 1 1 calc R U . . .
C28 C 0.23252(16) 0.84535(13) 0.63477(10) 0.0260(4) Uani 1 1 d . . . . .
H28 H 0.187721 0.848624 0.679700 0.031 Uiso 1 1 calc R U . . .
C29 C 0.20122(16) 0.92085(13) 0.58722(10) 0.0251(3) Uani 1 1 d . . . . .
C30 C 0.26835(17) 0.91268(13) 0.52152(10) 0.0269(4) Uani 1 1 d . . . . .
H30 H 0.247828 0.962473 0.487897 0.032 Uiso 1 1 calc R U . . .
C31 C 0.36464(17) 0.83327(13) 0.50414(9) 0.0261(4) Uani 1 1 d . . . . .
H31 H 0.409122 0.829880 0.459109 0.031 Uiso 1 1 calc R U . . .
C32 C 0.09777(17) 1.00878(13) 0.60589(11) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.098322 1.055517 0.566569 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1154(2) 1.05259(16) 0.67252(13) 0.0399(5) Uani 1 1 d . . . . .
H33A H 0.113892 1.008751 0.712308 0.060 Uiso 1 1 calc R U . . .
H33B H 0.049084 1.110634 0.681149 0.060 Uiso 1 1 calc R U . . .
H33C H 0.194647 1.066577 0.666988 0.060 Uiso 1 1 calc R U . . .
C34 C -0.02693(18) 0.98908(15) 0.61191(14) 0.0403(5) Uani 1 1 d . . . . .
H34A H -0.030681 0.943846 0.650460 0.060 Uiso 1 1 calc R U . . .
H34B H -0.037822 0.963289 0.567880 0.060 Uiso 1 1 calc R U . . .
H34C H -0.092296 1.047479 0.621247 0.060 Uiso 1 1 calc R U . . .
N35 N 0.77613(13) 0.58969(10) 0.67504(8) 0.0237(3) Uani 1 1 d . . . . .
N36 N 0.82430(13) 0.51738(10) 0.62961(8) 0.0245(3) Uani 1 1 d . . . . .
C37 C 0.94846(17) 0.49432(13) 0.62452(11) 0.0289(4) Uani 1 1 d . . . . .
C38 C 1.02797(18) 0.41542(15) 0.58053(13) 0.0372(5) Uani 1 1 d . . . . .
H38A H 1.013687 0.356349 0.598434 0.056 Uiso 1 1 calc R U . . .
H38B H 1.114517 0.412007 0.582593 0.056 Uiso 1 1 calc R U . . .
H38C H 1.007689 0.426319 0.531800 0.056 Uiso 1 1 calc R U . . .
C39 C 0.98104(17) 0.55350(14) 0.66680(11) 0.0299(4) Uani 1 1 d . . . . .
H39 H 1.061938 0.554123 0.673704 0.036 Uiso 1 1 calc R U . . .
C40 C 0.87101(16) 0.61233(13) 0.69741(10) 0.0254(3) Uani 1 1 d . . . . .
C41 C 0.85414(16) 0.68855(13) 0.74669(10) 0.0265(4) Uani 1 1 d . . . . .
C42 C 0.93719(18) 0.74206(14) 0.74194(10) 0.0305(4) Uani 1 1 d . . . . .
H42 H 1.003545 0.730141 0.706113 0.037 Uiso 1 1 calc R U . . .
C43 C 0.92319(19) 0.81221(15) 0.78914(12) 0.0357(4) Uani 1 1 d . . . . .
H43 H 0.981235 0.847135 0.785592 0.043 Uiso 1 1 calc R U . . .
C44 C 0.82591(19) 0.83296(15) 0.84184(12) 0.0369(5) Uani 1 1 d . . . . .
C45 C 0.74332(19) 0.78006(16) 0.84591(11) 0.0364(4) Uani 1 1 d . . . . .
H45 H 0.675721 0.793229 0.880951 0.044 Uiso 1 1 calc R U . . .
C46 C 0.75779(17) 0.70808(15) 0.79956(10) 0.0315(4) Uani 1 1 d . . . . .
H46 H 0.701179 0.671894 0.804106 0.038 Uiso 1 1 calc R U . . .
C47 C 0.8156(2) 0.91089(18) 0.89260(14) 0.0471(6) Uani 1 1 d . . . . .
H47 H 0.895958 0.896156 0.913316 0.057 Uiso 1 1 calc R U . . .
C48 C 0.7980(4) 1.0055(2) 0.85403(18) 0.0723(10) Uani 1 1 d . . . . .
H48A H 0.864156 1.000646 0.816197 0.109 Uiso 1 1 calc R U . . .
H48B H 0.799844 1.052939 0.887019 0.109 Uiso 1 1 calc R U . . .
H48C H 0.718616 1.023617 0.834137 0.109 Uiso 1 1 calc R U . . .
C49 C 0.7165(3) 0.9161(2) 0.95384(16) 0.0645(8) Uani 1 1 d . . . . .
H49A H 0.635821 0.930623 0.935739 0.097 Uiso 1 1 calc R U . . .
H49B H 0.717116 0.965222 0.985622 0.097 Uiso 1 1 calc R U . . .
H49C H 0.733082 0.855714 0.979363 0.097 Uiso 1 1 calc R U . . .
N50 N 0.57160(13) 0.49492(10) 0.69603(8) 0.0247(3) Uani 1 1 d . . . . .
N51 N 0.66109(13) 0.43446(10) 0.65361(8) 0.0252(3) Uani 1 1 d . . . . .
C52 C 0.66607(17) 0.34470(13) 0.67252(11) 0.0300(4) Uani 1 1 d . . . . .
C53 C 0.7565(2) 0.26234(14) 0.63770(14) 0.0399(5) Uani 1 1 d . . . . .
H53A H 0.746294 0.265287 0.587425 0.060 Uiso 1 1 calc R U . . .
H53B H 0.742469 0.204468 0.658520 0.060 Uiso 1 1 calc R U . . .
H53C H 0.840068 0.263208 0.644297 0.060 Uiso 1 1 calc R U . . .
C54 C 0.57685(18) 0.34694(14) 0.72763(12) 0.0331(4) Uani 1 1 d . . . . .
H54 H 0.558225 0.294816 0.751879 0.040 Uiso 1 1 calc R U . . .
C55 C 0.51957(17) 0.44200(13) 0.74033(10) 0.0279(4) Uani 1 1 d . . . . .
C56 C 0.41497(17) 0.48234(13) 0.79257(10) 0.0290(4) Uani 1 1 d . . . . .
C57 C 0.31666(17) 0.55710(13) 0.77476(10) 0.0284(4) Uani 1 1 d . . . . .
H57 H 0.317768 0.584636 0.728942 0.034 Uiso 1 1 calc R U . . .
C58 C 0.21713(18) 0.59151(14) 0.82365(10) 0.0303(4) Uani 1 1 d . . . . .
H58 H 0.150463 0.642329 0.810678 0.036 Uiso 1 1 calc R U . . .
C59 C 0.21279(18) 0.55285(14) 0.89189(11) 0.0319(4) Uani 1 1 d . . . . .
C60 C 0.3124(2) 0.47989(16) 0.90957(12) 0.0386(5) Uani 1 1 d . . . . .
H60 H 0.312650 0.453647 0.955829 0.046 Uiso 1 1 calc R U . . .
C61 C 0.4117(2) 0.44467(16) 0.86082(12) 0.0384(5) Uani 1 1 d . . . . .
H61 H 0.478545 0.394137 0.873976 0.046 Uiso 1 1 calc R U . . .
C62 C 0.10211(19) 0.58846(15) 0.94479(11) 0.0343(4) Uani 1 1 d . . . . .
H62 H 0.119320 0.552204 0.989789 0.041 Uiso 1 1 calc R U . . .
C63 C -0.0120(2) 0.57163(16) 0.91986(12) 0.0387(5) Uani 1 1 d . . . . .
H63A H -0.081073 0.591231 0.956020 0.058 Uiso 1 1 calc R U . . .
H63B H 0.003867 0.504862 0.911093 0.058 Uiso 1 1 calc R U . . .
H63C H -0.032212 0.607995 0.876434 0.058 Uiso 1 1 calc R U . . .
C64 C 0.0791(2) 0.69211(17) 0.95952(13) 0.0436(5) Uani 1 1 d . . . . .
H64A H 0.062391 0.729162 0.916038 0.065 Uiso 1 1 calc R U . . .
H64B H 0.151886 0.701353 0.977470 0.065 Uiso 1 1 calc R U . . .
H64C H 0.008291 0.712277 0.994516 0.065 Uiso 1 1 calc R U . . .
C71 C 0.7883(2) 0.74887(16) 0.53872(12) 0.0450(6) Uani 1 1 d . . . . .
H71A H 0.799059 0.680716 0.537263 0.054 Uiso 1 1 calc R U . . .
H71B H 0.732286 0.773372 0.580791 0.054 Uiso 1 1 calc R U . . .
Cl72 Cl 0.93197(7) 0.76837(5) 0.54498(3) 0.05565(16) Uani 1 1 d . . . . .
Cl73 Cl 0.72258(6) 0.80413(4) 0.46301(3) 0.05035(15) Uani 1 1 d . . . . .
C81 C 0.1770(5) 0.3644(3) 0.8024(2) 0.0518(10) Uani 0.632(6) 1 d D U P A 1
H81A H 0.093315 0.408496 0.803852 0.062 Uiso 0.632(6) 1 calc R U P A 1
H81B H 0.236164 0.401546 0.802437 0.062 Uiso 0.632(6) 1 calc R U P A 1
Cl82 Cl 0.2073(4) 0.3009(3) 0.72620(17) 0.1107(13) Uani 0.632(6) 1 d D U P A 1
Cl83 Cl 0.1883(3) 0.29026(16) 0.87677(13) 0.0942(10) Uani 0.632(6) 1 d D U P A
1
C91 C 0.1810(17) 0.3375(12) 0.7934(6) 0.0518(10) Uani 0.154(6) 1 d D U P B 2
H91A H 0.097714 0.329130 0.796124 0.062 Uiso 0.154(6) 1 calc R U P B 2
H91B H 0.172515 0.401923 0.807931 0.062 Uiso 0.154(6) 1 calc R U P B 2
Cl92 Cl 0.2468(9) 0.3234(6) 0.7080(5) 0.0620(19) Uani 0.154(6) 1 d D U P B 2
Cl93 Cl 0.2685(16) 0.2578(7) 0.8501(6) 0.107(3) Uani 0.154(6) 1 d D U P B 2
O101 O 0.3863(4) 0.6822(2) 1.01549(18) 0.0579(11) Uani 0.566(5) 1 d D U P C 1
H101 H 0.356097 0.644431 1.039939 0.087 Uiso 0.566(5) 1 calc R U P C 1
C102 C 0.3760(5) 0.7607(3) 1.0548(2) 0.0547(12) Uani 0.566(5) 1 d D U P C 1
H10A H 0.392507 0.742419 1.103992 0.066 Uiso 0.566(5) 1 calc R U P C 1
H10B H 0.292829 0.805348 1.054437 0.066 Uiso 0.566(5) 1 calc R U P C 1
C103 C 0.4703(5) 0.8027(4) 1.0194(3) 0.0612(14) Uani 0.566(5) 1 d D U P C 1
H10C H 0.546375 0.752982 1.007361 0.092 Uiso 0.566(5) 1 calc R U P C 1
H10D H 0.486359 0.846453 1.050909 0.092 Uiso 0.566(5) 1 calc R U P C 1
H10E H 0.440507 0.836279 0.976461 0.092 Uiso 0.566(5) 1 calc R U P C 1
O111 O 0.55520(18) 0.60861(14) 0.90410(9) 0.0521(4) Uani 1 1 d D U . . .
H111 H 0.524407 0.614486 0.865624 0.078 Uiso 0.434(5) 1 calc R U P C 2
C112 C 0.4602(5) 0.6381(5) 0.9592(3) 0.084(2) Uani 0.434(5) 1 d D U P C 2
H11A H 0.465159 0.586120 0.994089 0.101 Uiso 0.434(5) 1 calc R U P C 2
H11B H 0.379759 0.652163 0.939716 0.101 Uiso 0.434(5) 1 calc R U P C 2
C113 C 0.4667(8) 0.7206(5) 0.9944(3) 0.097(3) Uani 0.434(5) 1 d D U P C 2
H11C H 0.550391 0.710925 1.007147 0.145 Uiso 0.434(5) 1 calc R U P C 2
H11D H 0.409170 0.730837 1.036879 0.145 Uiso 0.434(5) 1 calc R U P C 2
H11E H 0.444886 0.775488 0.962787 0.145 Uiso 0.434(5) 1 calc R U P C 2
O121 O 0.7205(4) 0.4365(3) 0.90204(19) 0.0507(11) Uani 0.639(7) 1 d D U P D 1
H121 H 0.670414 0.490240 0.904999 0.076 Uiso 0.639(7) 1 calc R U P D 1
C122 C 0.7925(5) 0.4284(3) 0.8356(2) 0.0446(12) Uani 0.639(7) 1 d D U P D 1
H12D H 0.848396 0.468498 0.834047 0.054 Uiso 0.639(7) 1 calc R U P D 1
H12E H 0.738073 0.449558 0.797410 0.054 Uiso 0.639(7) 1 calc R U P D 1
C123 C 0.8662(4) 0.3277(3) 0.8256(3) 0.0616(14) Uani 0.639(7) 1 d D U P D 1
H12F H 0.928564 0.310118 0.859162 0.092 Uiso 0.639(7) 1 calc R U P D 1
H12G H 0.906418 0.319928 0.777705 0.092 Uiso 0.639(7) 1 calc R U P D 1
H12H H 0.811415 0.287554 0.833605 0.092 Uiso 0.639(7) 1 calc R U P D 1
O201 O 0.789(2) 0.2426(16) 0.9006(12) 0.119(9) Uiso 0.167(10) 1 d . U . E 3
C132 C 0.7994(12) 0.3613(10) 0.8682(7) 0.072(4) Uani 0.224(7) 1 d D U P F 2
H13D H 0.786138 0.304066 0.850713 0.086 Uiso 0.224(7) 1 calc R U P F 2
H13E H 0.871410 0.341638 0.895897 0.086 Uiso 0.224(7) 1 calc R U P F 2
O131 O 0.6944(13) 0.4081(9) 0.9127(8) 0.071(4) Uani 0.224(7) 1 d D U P F 2
H131 H 0.678866 0.466192 0.905407 0.107 Uiso 0.224(7) 1 calc DR U P F 2
C133 C 0.8261(16) 0.4200(14) 0.8080(8) 0.062(5) Uani 0.224(7) 1 d D U P F 2
H13F H 0.899109 0.384432 0.779151 0.094 Uiso 0.224(7) 1 calc R U P F 2
H13G H 0.755851 0.438485 0.779810 0.094 Uiso 0.224(7) 1 calc R U P F 2
H13H H 0.841149 0.476069 0.825008 0.094 Uiso 0.224(7) 1 calc R U P F 2


_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
Zn1 O3 1.9528(12) . ?
Zn1 O4 2.1558(12) . ?
Zn1 N20 2.0376(15) . ?
Zn1 N35 2.0389(15) . ?
Zn1 N50 2.1735(15) . ?
B2 H2 1.07(2) . ?
B2 N21 1.553(3) . ?
B2 N36 1.557(2) . ?
B2 N51 1.545(3) . ?
O3 C6 1.307(2) . ?
O4 C5 1.264(2) . ?
C5 C6 1.477(2) . ?
C5 C10 1.452(2) . ?
C6 C7 1.379(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(2) . ?
C8 C9 1.438(2) . ?
C8 C15 1.422(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(2) . ?
C10 C11 1.530(2) . ?
C11 C12 1.539(2) . ?
C11 C13 1.538(2) . ?
C11 C14 1.534(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 S16 1.7372(18) . ?
C15 C19 1.399(3) . ?
S16 C17 1.7328(18) . ?
C17 C17 1.414(3) 2_577 ?
C17 C18 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9500 . ?
N20 N21 1.3726(19) . ?
N20 C25 1.338(2) . ?
N21 C22 1.355(2) . ?
C22 C23 1.498(2) . ?
C22 C24 1.378(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.402(2) . ?
C25 C26 1.473(2) . ?
C26 C27 1.399(2) . ?
C26 C31 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(3) . ?
C29 C30 1.395(3) . ?
C29 C32 1.519(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.523(3) . ?
C32 C34 1.527(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N35 N36 1.3710(19) . ?
N35 C40 1.341(2) . ?
N36 C37 1.353(2) . ?
C37 C38 1.499(2) . ?
C37 C39 1.380(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.398(2) . ?
C40 C41 1.474(2) . ?
C41 C42 1.399(3) . ?
C41 C46 1.390(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(3) . ?
C44 C45 1.388(3) . ?
C44 C47 1.526(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(3) . ?
C46 H46 0.9500 . ?
C47 H47 1.0000 . ?
C47 C48 1.528(4) . ?
C47 C49 1.531(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N50 N51 1.374(2) . ?
N50 C55 1.338(2) . ?
N51 C52 1.355(2) . ?
C52 C53 1.493(3) . ?
C52 C54 1.383(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.402(3) . ?
C55 C56 1.479(3) . ?
C56 C57 1.392(3) . ?
C56 C61 1.397(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.403(3) . ?
C59 C60 1.386(3) . ?
C59 C62 1.518(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(3) . ?
C61 H61 0.9500 . ?
C62 H62 1.0000 . ?
C62 C63 1.525(3) . ?
C62 C64 1.528(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl72 1.764(3) . ?
C71 Cl73 1.759(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 Cl82 1.733(5) . ?
C81 Cl83 1.750(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 Cl92 1.724(10) . ?
C91 Cl93 1.732(10) . ?
O101 H101 0.8400 . ?
O101 C102 1.397(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.485(6) . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
O111 H111 0.8400 . ?
O111 C112 1.4193(10) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.4593(10) . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
O121 H121 0.8400 . ?
O121 C122 1.432(5) . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 C123 1.506(6) . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C132 H13D 0.9900 . ?
C132 H13E 0.9900 . ?
C132 O131 1.420(9) . ?
C132 C133 1.472(9) . ?
O131 H131 0.8400 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?

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
O3 Zn1 O4 79.87(5) . . ?
O3 Zn1 N20 136.50(6) . . ?
O3 Zn1 N35 127.70(6) . . ?
O3 Zn1 N50 95.52(5) . . ?
O4 Zn1 N50 171.71(5) . . ?
N20 Zn1 O4 93.93(5) . . ?
N20 Zn1 N35 95.65(6) . . ?
N20 Zn1 N50 84.66(6) . . ?
N35 Zn1 O4 95.74(5) . . ?
N35 Zn1 N50 92.53(6) . . ?
N21 B2 H2 111.2(12) . . ?
N21 B2 N36 110.13(15) . . ?
N36 B2 H2 108.7(12) . . ?
N51 B2 H2 109.4(12) . . ?
N51 B2 N21 109.19(14) . . ?
N51 B2 N36 108.13(15) . . ?
C6 O3 Zn1 115.03(10) . . ?
C5 O4 Zn1 110.52(10) . . ?
O4 C5 C6 116.57(15) . . ?
O4 C5 C10 123.84(15) . . ?
C10 C5 C6 119.60(14) . . ?
O3 C6 C5 117.25(14) . . ?
O3 C6 C7 122.91(16) . . ?
C7 C6 C5 119.82(15) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.29(16) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.61(15) . . ?
C7 C8 C15 120.95(16) . . ?
C15 C8 C9 119.43(16) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.16(16) . . ?
C10 C9 H9 118.4 . . ?
C5 C10 C11 119.84(14) . . ?
C9 C10 C5 117.27(15) . . ?
C9 C10 C11 122.86(15) . . ?
C10 C11 C12 110.12(15) . . ?
C10 C11 C13 109.12(14) . . ?
C10 C11 C14 111.39(14) . . ?
C13 C11 C12 109.97(14) . . ?
C14 C11 C12 107.81(15) . . ?
C14 C11 C13 108.41(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 S16 120.29(14) . . ?
C19 C15 C8 129.91(17) . . ?
C19 C15 S16 109.76(13) . . ?
C17 S16 C15 92.67(9) . . ?
C17 C17 S16 120.72(19) 2_577 . ?
C18 C17 S16 110.18(13) . . ?
C18 C17 C17 129.1(2) . 2_577 ?
C17 C18 H18 123.2 . . ?
C19 C18 C17 113.58(17) . . ?
C19 C18 H18 123.2 . . ?
C15 C19 H19 123.1 . . ?
C18 C19 C15 113.81(17) . . ?
C18 C19 H19 123.1 . . ?
N21 N20 Zn1 114.26(11) . . ?
C25 N20 Zn1 138.10(12) . . ?
C25 N20 N21 107.58(14) . . ?
N20 N21 B2 120.46(14) . . ?
C22 N21 B2 130.30(15) . . ?
C22 N21 N20 109.09(15) . . ?
N21 C22 C23 123.31(18) . . ?
N21 C22 C24 108.17(15) . . ?
C24 C22 C23 128.48(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 127.0 . . ?
C22 C24 C25 105.95(16) . . ?
C25 C24 H24 127.0 . . ?
N20 C25 C24 109.19(16) . . ?
N20 C25 C26 121.08(15) . . ?
C24 C25 C26 129.64(17) . . ?
C27 C26 C25 121.20(16) . . ?
C31 C26 C25 120.75(16) . . ?
C31 C26 C27 118.04(16) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.98(16) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.11(16) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C32 121.55(16) . . ?
C30 C29 C28 117.58(16) . . ?
C30 C29 C32 120.87(16) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.49(17) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.77(17) . . ?
C30 C31 H31 119.6 . . ?
C29 C32 H32 107.5 . . ?
C29 C32 C33 112.32(16) . . ?
C29 C32 C34 111.03(16) . . ?
C33 C32 H32 107.5 . . ?
C33 C32 C34 110.77(18) . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N36 N35 Zn1 114.59(11) . . ?
C40 N35 Zn1 138.18(12) . . ?
C40 N35 N36 107.13(14) . . ?
N35 N36 B2 120.20(14) . . ?
C37 N36 B2 130.13(15) . . ?
C37 N36 N35 109.65(15) . . ?
N36 C37 C38 122.42(17) . . ?
N36 C37 C39 107.73(16) . . ?
C39 C37 C38 129.84(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39 126.9 . . ?
C37 C39 C40 106.15(16) . . ?
C40 C39 H39 126.9 . . ?
N35 C40 C39 109.34(16) . . ?
N35 C40 C41 122.47(15) . . ?
C39 C40 C41 128.20(17) . . ?
C42 C41 C40 120.23(17) . . ?
C46 C41 C40 121.40(17) . . ?
C46 C41 C42 118.35(18) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.35(19) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.64(19) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C47 119.3(2) . . ?
C45 C44 C43 117.70(19) . . ?
C45 C44 C47 123.0(2) . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 120.75(19) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C44 C47 H47 106.8 . . ?
C44 C47 C48 111.3(2) . . ?
C44 C47 C49 113.4(2) . . ?
C48 C47 H47 106.8 . . ?
C48 C47 C49 111.3(3) . . ?
C49 C47 H47 106.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N51 N50 Zn1 111.38(11) . . ?
C55 N50 Zn1 139.95(13) . . ?
C55 N50 N51 106.67(15) . . ?
N50 N51 B2 120.08(14) . . ?
C52 N51 B2 129.96(15) . . ?
C52 N51 N50 109.95(15) . . ?
N51 C52 C53 122.98(18) . . ?
N51 C52 C54 107.66(17) . . ?
C54 C52 C53 129.35(19) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54 127.1 . . ?
C52 C54 C55 105.79(17) . . ?
C55 C54 H54 127.1 . . ?
N50 C55 C54 109.91(17) . . ?
N50 C55 C56 122.71(17) . . ?
C54 C55 C56 127.36(18) . . ?
C57 C56 C55 121.07(17) . . ?
C57 C56 C61 118.48(18) . . ?
C61 C56 C55 120.44(18) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.22(18) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.39(18) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 C62 121.44(18) . . ?
C60 C59 C58 117.91(19) . . ?
C60 C59 C62 120.65(18) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.99(19) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 H61 119.5 . . ?
C60 C61 C56 120.99(19) . . ?
C60 C61 H61 119.5 . . ?
C59 C62 H62 107.9 . . ?
C59 C62 C63 110.71(18) . . ?
C59 C62 C64 111.73(17) . . ?
C63 C62 H62 107.9 . . ?
C63 C62 C64 110.44(19) . . ?
C64 C62 H62 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H71A C71 H71B 108.0 . . ?
Cl72 C71 H71A 109.4 . . ?
Cl72 C71 H71B 109.4 . . ?
Cl73 C71 H71A 109.4 . . ?
Cl73 C71 H71B 109.4 . . ?
Cl73 C71 Cl72 111.09(12) . . ?
H81A C81 H81B 108.0 . . ?
Cl82 C81 H81A 109.4 . . ?
Cl82 C81 H81B 109.4 . . ?
Cl82 C81 Cl83 111.0(3) . . ?
Cl83 C81 H81A 109.4 . . ?
Cl83 C81 H81B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
Cl92 C91 H91A 109.3 . . ?
Cl92 C91 H91B 109.3 . . ?
Cl92 C91 Cl93 111.5(8) . . ?
Cl93 C91 H91A 109.3 . . ?
Cl93 C91 H91B 109.3 . . ?
C102 O101 H101 109.5 . . ?
O101 C102 H10A 110.9 . . ?
O101 C102 H10B 110.9 . . ?
O101 C102 C103 104.4(4) . . ?
H10A C102 H10B 108.9 . . ?
C103 C102 H10A 110.9 . . ?
C103 C102 H10B 110.9 . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10C C103 H10D 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C112 O111 H111 109.5 . . ?
O111 C112 H11A 109.0 . . ?
O111 C112 H11B 109.0 . . ?
O111 C112 C113 113.09(12) . . ?
H11A C112 H11B 107.8 . . ?
C113 C112 H11A 109.0 . . ?
C113 C112 H11B 109.0 . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11D 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C122 O121 H121 109.5 . . ?
O121 C122 H12D 109.9 . . ?
O121 C122 H12E 109.9 . . ?
O121 C122 C123 109.0(4) . . ?
H12D C122 H12E 108.3 . . ?
C123 C122 H12D 109.9 . . ?
C123 C122 H12E 109.9 . . ?
C122 C123 H12F 109.5 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H13D C132 H13E 107.8 . . ?
O131 C132 H13D 109.0 . . ?
O131 C132 H13E 109.0 . . ?
O131 C132 C133 112.8(11) . . ?
C133 C132 H13D 109.0 . . ?
C133 C132 H13E 109.0 . . ?
C132 O131 H131 109.5 . . ?
C132 C133 H13F 109.5 . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
H13F C133 H13G 109.5 . . ?
H13F C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?

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 O3 C6 C5 -8.81(19) . . . . ?
Zn1 O3 C6 C7 169.51(14) . . . . ?
Zn1 O4 C5 C6 3.42(18) . . . . ?
Zn1 O4 C5 C10 -176.09(13) . . . . ?
Zn1 N20 N21 B2 6.70(19) . . . . ?
Zn1 N20 N21 C22 -177.28(11) . . . . ?
Zn1 N20 C25 C24 175.80(13) . . . . ?
Zn1 N20 C25 C26 -7.2(3) . . . . ?
Zn1 N35 N36 B2 -3.9(2) . . . . ?
Zn1 N35 N36 C37 177.77(12) . . . . ?
Zn1 N35 C40 C39 -176.48(15) . . . . ?
Zn1 N35 C40 C41 3.5(3) . . . . ?
Zn1 N50 N51 B2 -14.20(19) . . . . ?
Zn1 N50 N51 C52 165.99(12) . . . . ?
Zn1 N50 C55 C54 -160.23(15) . . . . ?
Zn1 N50 C55 C56 21.3(3) . . . . ?
B2 N21 C22 C23 -2.2(3) . . . . ?
B2 N21 C22 C24 175.92(17) . . . . ?
B2 N36 C37 C38 -0.1(3) . . . . ?
B2 N36 C37 C39 -178.74(18) . . . . ?
B2 N51 C52 C53 2.0(3) . . . . ?
B2 N51 C52 C54 -178.91(18) . . . . ?
O3 C6 C7 C8 -178.23(16) . . . . ?
O4 C5 C6 O3 3.2(2) . . . . ?
O4 C5 C6 C7 -175.19(16) . . . . ?
O4 C5 C10 C9 174.45(16) . . . . ?
O4 C5 C10 C11 -3.6(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C5 C10 C11 C12 -56.9(2) . . . . ?
C5 C10 C11 C13 63.8(2) . . . . ?
C5 C10 C11 C14 -176.50(16) . . . . ?
C6 C5 C10 C9 -5.1(2) . . . . ?
C6 C5 C10 C11 176.87(15) . . . . ?
C6 C7 C8 C9 -3.6(3) . . . . ?
C6 C7 C8 C15 175.51(17) . . . . ?
C7 C8 C9 C10 2.8(3) . . . . ?
C7 C8 C15 S16 9.3(2) . . . . ?
C7 C8 C15 C19 -168.1(2) . . . . ?
C8 C9 C10 C5 1.6(3) . . . . ?
C8 C9 C10 C11 179.60(16) . . . . ?
C8 C15 S16 C17 -177.64(16) . . . . ?
C8 C15 C19 C18 177.1(2) . . . . ?
C9 C8 C15 S16 -171.62(14) . . . . ?
C9 C8 C15 C19 11.0(3) . . . . ?
C9 C10 C11 C12 125.09(18) . . . . ?
C9 C10 C11 C13 -114.12(18) . . . . ?
C9 C10 C11 C14 5.5(2) . . . . ?
C10 C5 C6 O3 -177.27(15) . . . . ?
C10 C5 C6 C7 4.4(2) . . . . ?
C15 C8 C9 C10 -176.31(17) . . . . ?
C15 S16 C17 C17 179.8(2) . . . 2_577 ?
C15 S16 C17 C18 0.08(16) . . . . ?
S16 C15 C19 C18 -0.5(2) . . . . ?
S16 C17 C18 C19 -0.4(2) . . . . ?
C17 C17 C18 C19 180.0(2) 2_577 . . . ?
C17 C18 C19 C15 0.5(3) . . . . ?
C19 C15 S16 C17 0.21(16) . . . . ?
N20 N21 C22 C23 -177.70(16) . . . . ?
N20 N21 C22 C24 0.41(19) . . . . ?
N20 C25 C26 C27 -32.6(2) . . . . ?
N20 C25 C26 C31 147.98(17) . . . . ?
N21 B2 N36 N35 59.7(2) . . . . ?
N21 B2 N36 C37 -122.4(2) . . . . ?
N21 B2 N51 N50 -49.7(2) . . . . ?
N21 B2 N51 C52 130.11(19) . . . . ?
N21 N20 C25 C24 -0.92(19) . . . . ?
N21 N20 C25 C26 176.05(15) . . . . ?
N21 C22 C24 C25 -0.9(2) . . . . ?
C22 C24 C25 N20 1.2(2) . . . . ?
C22 C24 C25 C26 -175.47(17) . . . . ?
C23 C22 C24 C25 177.04(18) . . . . ?
C24 C25 C26 C27 143.67(19) . . . . ?
C24 C25 C26 C31 -35.7(3) . . . . ?
C25 N20 N21 B2 -175.71(15) . . . . ?
C25 N20 N21 C22 0.32(19) . . . . ?
C25 C26 C27 C28 179.24(16) . . . . ?
C25 C26 C31 C30 -179.73(16) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C26 C31 C30 0.8(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C27 C28 C29 C32 -179.39(17) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
C28 C29 C32 C33 55.6(2) . . . . ?
C28 C29 C32 C34 -69.0(2) . . . . ?
C29 C30 C31 C26 0.5(3) . . . . ?
C30 C29 C32 C33 -124.6(2) . . . . ?
C30 C29 C32 C34 110.8(2) . . . . ?
C31 C26 C27 C28 -1.3(3) . . . . ?
C32 C29 C30 C31 178.89(17) . . . . ?
N35 N36 C37 C38 177.94(18) . . . . ?
N35 N36 C37 C39 -0.7(2) . . . . ?
N35 C40 C41 C42 -146.76(19) . . . . ?
N35 C40 C41 C46 34.5(3) . . . . ?
N36 B2 N21 N20 -61.6(2) . . . . ?
N36 B2 N21 C22 123.34(18) . . . . ?
N36 B2 N51 N50 70.16(19) . . . . ?
N36 B2 N51 C52 -110.1(2) . . . . ?
N36 N35 C40 C39 -0.7(2) . . . . ?
N36 N35 C40 C41 179.27(17) . . . . ?
N36 C37 C39 C40 0.3(2) . . . . ?
C37 C39 C40 N35 0.3(2) . . . . ?
C37 C39 C40 C41 -179.68(19) . . . . ?
C38 C37 C39 C40 -178.2(2) . . . . ?
C39 C40 C41 C42 33.2(3) . . . . ?
C39 C40 C41 C46 -145.5(2) . . . . ?
C40 N35 N36 B2 179.13(16) . . . . ?
C40 N35 N36 C37 0.8(2) . . . . ?
C40 C41 C42 C43 -178.50(18) . . . . ?
C40 C41 C46 C45 179.73(19) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C42 C41 C46 C45 1.0(3) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C42 C43 C44 C47 179.7(2) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C43 C44 C47 C48 62.3(3) . . . . ?
C43 C44 C47 C49 -171.4(2) . . . . ?
C44 C45 C46 C41 -1.5(3) . . . . ?
C45 C44 C47 C48 -118.6(3) . . . . ?
C45 C44 C47 C49 7.8(3) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
C47 C44 C45 C46 -178.4(2) . . . . ?
N50 N51 C52 C53 -178.24(18) . . . . ?
N50 N51 C52 C54 0.9(2) . . . . ?
N50 C55 C56 C57 43.6(3) . . . . ?
N50 C55 C56 C61 -137.8(2) . . . . ?
N51 B2 N21 N20 57.0(2) . . . . ?
N51 B2 N21 C22 -118.08(19) . . . . ?
N51 B2 N36 N35 -59.5(2) . . . . ?
N51 B2 N36 C37 118.3(2) . . . . ?
N51 N50 C55 C54 1.1(2) . . . . ?
N51 N50 C55 C56 -177.37(17) . . . . ?
N51 C52 C54 C55 -0.2(2) . . . . ?
C52 C54 C55 N50 -0.6(2) . . . . ?
C52 C54 C55 C56 177.80(19) . . . . ?
C53 C52 C54 C55 178.9(2) . . . . ?
C54 C55 C56 C57 -134.7(2) . . . . ?
C54 C55 C56 C61 44.0(3) . . . . ?
C55 N50 N51 B2 178.56(16) . . . . ?
C55 N50 N51 C52 -1.3(2) . . . . ?
C55 C56 C57 C58 177.39(18) . . . . ?
C55 C56 C61 C60 -177.9(2) . . . . ?
C56 C57 C58 C59 0.4(3) . . . . ?
C57 C56 C61 C60 0.8(3) . . . . ?
C57 C58 C59 C60 1.1(3) . . . . ?
C57 C58 C59 C62 -178.06(19) . . . . ?
C58 C59 C60 C61 -1.7(3) . . . . ?
C58 C59 C62 C63 63.2(3) . . . . ?
C58 C59 C62 C64 -60.3(3) . . . . ?
C59 C60 C61 C56 0.7(4) . . . . ?
C60 C59 C62 C63 -116.0(2) . . . . ?
C60 C59 C62 C64 120.5(2) . . . . ?
C61 C56 C57 C58 -1.3(3) . . . . ?
C62 C59 C60 C61 177.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and EtOH'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pdm3_57
_database_code_depnum_ccdc_archive 'CCDC 2260983'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojatz'
;University of South Florida
United States of America
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'bis(semiquinone) terthiophene'
_chemical_name_systematic        SQ2Th3
_chemical_formula_moiety         'C110 H120 B2 N12 O4 S3 Zn2, 6.408(C H Cl3)'
_chemical_formula_sum            'C116.41 H126.41 B2 Cl19.23 N12 O4 S3 Zn2'
_chemical_formula_weight         2687.68
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9530(4)
_cell_length_b                   19.5674(5)
_cell_length_c                   25.3044(6)
_cell_angle_alpha                73.7860(10)
_cell_angle_beta                 89.4140(10)
_cell_angle_gamma                76.8000(10)
_cell_volume                     6448.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      79.11
_cell_measurement_theta_min      3.78
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    5.005
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.6440.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2771
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            155286
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.626
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23485
_reflns_number_total             27216
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1996
_refine_ls_number_reflns         27216
_refine_ls_number_restraints     2339
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+9.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2F-C1F = Cl3F-C1F = Cl4F-C1F
 1.75 with sigma of 0.005
 Cl3E-C1E = Cl4E-C1E = Cl2E-C1E
 1.75 with sigma of 0.005
 Cl2N-C1N = Cl3N-C1N = Cl4N-C1N
 1.75 with sigma of 0.02
 Cl3D-C1D = Cl4D-C1D = Cl2D-C1D
 1.75 with sigma of 0.02
 Cl2Q-C1Q = Cl3Q-C1Q = Cl4Q-C1Q
 1.75 with sigma of 0.005
 Cl4G-C1G = Cl2G-C1G = Cl3G-C1G
 1.75 with sigma of 0.005
 Cl2H-C1H = Cl4H-C1H = Cl3H-C1H
 1.75 with sigma of 0.005
 Cl4I-C1I = Cl2I-C1I = Cl3I-C1I
 1.75 with sigma of 0.005
 Cl4K-C1K = Cl2K-C1K = Cl3K-C1K
 1.75 with sigma of 0.005
 Cl4L-C1L = Cl2L-C1L = Cl3L-C1L
 1.75 with sigma of 0.005
 Cl2M-C1M = Cl3M-C1M = C1M-Cl4M
 1.75 with sigma of 0.02
 Cl2O-C1O = Cl3O-C1O = C1O-Cl4O
 1.75 with sigma of 0.02
 Cl2P-C1P = Cl3P-C1P = C1P-Cl4P
 1.75 with sigma of 0.02
 Cl4R-C1R = Cl2R-C1R = Cl3R-C1R
 1.75 with sigma of 0.02
 Cl4S-C1S = Cl2S-C1S = Cl3S-C1S
 1.75 with sigma of 0.02
 C83A-C80A = C103-C100 = C203-C100 = C123-C120 = C183-C180
 1.52 with sigma of 0.02
 C105-C103 = C104-C103 = C204-C203 = C205-C203
 1.53 with sigma of 0.02
 C125-C123 = C124-C123 = C184-C183 = C185-C183
 1.53 with sigma of 0.02
 C85A-C83A = C84A-C83A
 1.53 with sigma of 0.02
 C165-C163 = C164-C163 = C214-C163 = C215-C163
 1.53 with sigma of 0.02
 Cl3Q-Cl2Q = Cl4Q-Cl3Q = Cl4Q-Cl2Q
 2.88 with sigma of 0.01
 Cl4D-Cl2D = Cl3D-Cl4D = Cl2D-Cl3D
 2.88 with sigma of 0.01
 Cl3E-Cl4E = Cl2E-Cl3E = Cl4E-Cl2E
 2.88 with sigma of 0.01
 Cl3F-Cl4F = Cl2F-Cl4F = Cl2F-Cl3F
 2.88 with sigma of 0.01
 Cl4G-Cl2G = Cl3G-Cl2G = Cl4G-Cl3G
 2.88 with sigma of 0.01
 Cl2H-Cl4H = Cl3H-Cl2H = Cl4H-Cl3H
 2.88 with sigma of 0.01
 Cl2I-Cl4I = Cl3I-Cl2I = Cl4I-Cl3I
 2.88 with sigma of 0.01
 Cl2K-Cl4K = Cl3K-Cl2K = Cl4K-Cl3K
 2.88 with sigma of 0.01
 Cl2L-Cl4L = Cl3L-Cl2L = Cl4L-Cl3L
 2.88 with sigma of 0.01
 Cl2M-Cl3M = Cl4M-Cl3M = Cl2M-Cl4M
 2.88 with sigma of 0.04
 Cl2N-Cl3N = Cl2N-Cl4N = Cl3N-Cl4N
 2.88 with sigma of 0.04
 Cl2O-Cl3O = Cl2O-Cl4O = Cl3O-Cl4O
 2.88 with sigma of 0.04
 Cl2P-Cl3P = Cl2P-Cl4P = Cl3P-Cl4P
 2.88 with sigma of 0.04
 Cl2R-Cl3R = Cl4R-Cl3R = Cl2R-Cl4R
 2.88 with sigma of 0.04
 Cl2S-Cl3S = Cl4S-Cl3S = Cl2S-Cl4S
 2.88 with sigma of 0.04
 C85A-C84A = C104-C105 = C125-C124 = C185-C184 = C205-C204
 2.51 with sigma of 0.04
 C165-C164 = C215-C214
 2.51 with sigma of 0.04
 C77A-C74 \\sim C77-C74
 with sigma of 0.005
3. Restrained planarity
 C81A, C80A, C79A, C83A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1C \\sim Cl2C \\sim Cl3C \\sim Cl4C \\sim C1D \\sim Cl2D \\sim Cl3D \\sim Cl4D
\\sim C1E \\sim Cl2E \\sim Cl3E \\sim Cl4E \\sim C1F \\sim Cl2F \\sim Cl3F
\\sim Cl4F \\sim C1G \\sim Cl2G \\sim Cl4G \\sim C1H \\sim Cl2H \\sim Cl3H
\\sim Cl4H \\sim C1I \\sim Cl2I \\sim Cl3I \\sim Cl4I \\sim C1K \\sim Cl2K
\\sim Cl3K \\sim Cl4K \\sim C1L \\sim Cl2L \\sim Cl3L \\sim Cl4L \\sim C1M
\\sim Cl2M \\sim Cl3M \\sim Cl4M \\sim C1N \\sim Cl2N \\sim Cl3N \\sim Cl4N
\\sim C1O \\sim Cl2O \\sim Cl3O \\sim Cl4O \\sim C1P \\sim Cl2P \\sim Cl3P
\\sim Cl4P \\sim C1Q \\sim Cl2Q \\sim Cl3Q \\sim Cl4Q \\sim Cl2R \\sim Cl3R
\\sim Cl4R \\sim C1R \\sim Cl4G \\sim C1G \\sim Cl2G \\sim Cl3G \\sim Cl4S
\\sim C1S \\sim Cl2S \\sim Cl3S: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C100 \\sim C103 \\sim C104 \\sim C105 \\sim C203 \\sim C204 \\sim C205: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim
C125 \\sim C178 \\sim C179 \\sim C180 \\sim C181 \\sim C182 \\sim C183 \\sim
C184 \\sim C185 \\sim C117 \\sim C177 \\sim C114: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C77A \\sim C82A \\sim C81A \\sim C80A \\sim C79A \\sim C78A \\sim
C83A \\sim C84A \\sim C85A \\sim C74: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C160 \\sim C163 \\sim C214 \\sim C215 \\sim C164 \\sim C165: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C77A) = Uanis(C77)
Uanis(C78A) = Uanis(C78)
Uanis(C79A) = Uanis(C79)
Uanis(C80) = Uanis(C80A)
Uanis(C81A) = Uanis(C81)
Uanis(C82) = Uanis(C82A)
Uanis(C103) = Uanis(C203)
Uanis(C125) = Uanis(C185)
Uanis(C177) = Uanis(C117)
Uanis(C178) = Uanis(C118)
Uanis(C179) = Uanis(C119)
5. Rigid body (RIGU) restrains
 C1C, Cl2C, Cl3C, Cl4C, C1D, Cl2D, Cl3D, Cl4D, C1E, Cl2E, Cl3E, Cl4E, C1F,
 Cl2F, Cl3F, Cl4F, C1G, Cl2G, Cl4G, C1H, Cl2H, Cl3H, Cl4H, C1I, Cl2I, Cl3I,
 Cl4I, C1K, Cl2K, Cl3K, Cl4K, C1L, Cl2L, Cl3L, Cl4L, C1M, Cl2M, Cl3M, Cl4M, C1N,
  Cl2N, Cl3N, Cl4N, C1O, Cl2O, Cl3O, Cl4O, C1P, Cl2P, Cl3P, Cl4P, C1Q, Cl2Q,
 Cl3Q, Cl4Q, Cl2R, Cl3R, Cl4R, C1R, Cl4G, C1G, Cl2G, Cl3G, Cl4S, C1S, Cl2S, Cl3S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C100, C103, C104, C105, C203, C204, C205
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C118, C119, C120, C121, C122, C123, C124, C125, C178, C179, C180, C181, C182,
 C183, C184, C185, C117, C177, C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C78, C79, C80, C81, C82, C83, C84, C85, C77A, C82A, C81A, C80A, C79A,
 C78A, C83A, C84A, C85A, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C160, C163, C214, C215, C164, C165
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 -1*[Sof(C1N)+Sof(H1N)+Sof(Cl2N)+Sof(Cl3N)]+1*[Sof(Cl4N)]=0 with esd of 0
 Sof(C203)=Sof(H203)=Sof(C204)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C205)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C103)=Sof(H103)=Sof(C104)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C105)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(1)
 Sof(C1D)=Sof(H1D)=Sof(Cl2D)=Sof(Cl3D)=Sof(Cl4D)=FVAR(2)
 Sof(C1H)=Sof(H1H)=Sof(Cl2H)=Sof(Cl3H)=Sof(Cl4H)=FVAR(3)
 Sof(C1I)=Sof(H1I)=Sof(Cl2I)=Sof(Cl3I)=Sof(Cl4I)=FVAR(4)
 Sof(C1C)=Sof(H1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(Cl4C)=FVAR(5)
 Sof(C177)=Sof(C178)=Sof(H178)=Sof(C179)=Sof(H179)=Sof(C180)=Sof(C181)=
 Sof(H181)=Sof(C182)=Sof(H182)=Sof(C183)=Sof(H183)=Sof(C184)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C185)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(6)
 Sof(C117)=Sof(C118)=Sof(H118)=Sof(C119)=Sof(H119)=Sof(C120)=Sof(C121)=
 Sof(H121)=Sof(C122)=Sof(H122)=Sof(C123)=Sof(H123)=Sof(C124)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C125)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(6)
 Sof(C77A)=Sof(C82A)=Sof(H82A)=Sof(C81A)=Sof(H81A)=Sof(C80A)=Sof(C79A)=
 Sof(H79A)=Sof(C78A)=Sof(H78A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84D)=
 Sof(H84E)=Sof(H84F)=Sof(C85A)=Sof(H85D)=Sof(H85E)=Sof(H85F)=1-FVAR(7)
 Sof(C77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(C81)=Sof(H81)=
 Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(7)
 Sof(C1G)=Sof(H1G)=Sof(Cl2G)=Sof(Cl4G)=Sof(Cl3G)=FVAR(8)
 Sof(C1M)=Sof(H1M)=Sof(Cl2M)=Sof(Cl3M)=Sof(Cl4M)=FVAR(9)
 Sof(C1L)=Sof(H1L)=Sof(Cl2L)=Sof(Cl3L)=Sof(Cl4L)=FVAR(10)
 Sof(C1K)=Sof(H1K)=Sof(Cl2K)=Sof(Cl3K)=Sof(Cl4K)=FVAR(11)
 Sof(C1E)=Sof(H1E)=Sof(Cl2E)=Sof(Cl3E)=Sof(Cl4E)=FVAR(12)
 Sof(C1F)=Sof(H1F)=Sof(Cl2F)=Sof(Cl3F)=Sof(Cl4F)=FVAR(13)
 Sof(C1P)=Sof(H1P)=Sof(Cl2P)=Sof(Cl3P)=Sof(Cl4P)=FVAR(14)
 Sof(C1O)=Sof(H1O)=Sof(Cl2O)=Sof(Cl3O)=Sof(Cl4O)=FVAR(15)
 Sof(H163)=Sof(C214)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C215)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(16)
 Sof(H16A)=Sof(C164)=Sof(H16B)=Sof(H16C)=Sof(H16D)=Sof(C165)=Sof(H16E)=
 Sof(H16F)=Sof(H16G)=FVAR(16)
 Sof(C1R)=Sof(H1R)=Sof(Cl2R)=Sof(Cl3R)=Sof(Cl4R)=FVAR(17)
 Sof(C1N)=Sof(H1N)=Sof(Cl2N)=Sof(Cl3N)=FVAR(18)
 Sof(Cl4S)=Sof(Cl3S)=Sof(Cl2S)=Sof(C1S)=Sof(H1S)=FVAR(20)
 Sof(C1Q)=Sof(H1Q)=Sof(Cl2Q)=Sof(Cl3Q)=Sof(Cl4Q)=FVAR(21)
7.a Ternary CH refined with riding coordinates:
 C63(H63), C83(H83), C83A(H83A), C103(H103), C203(H203), C123(H123),
 C183(H183), C143(H143), C163(H16A), C163(H163), C1A(H1A), C1B(H1B), C1C(H1C),
 C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1H(H1H), C1I(H1I), C1K(H1K), C1L(H1L),
  C1M(H1M), C1N(H1N), C1O(H1O), C1P(H1P), C1Q(H1Q), C1R(H1R), C1S(H1S)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C12(H12), C14(H14), C18(H18), C27(H27), C31(H31), C32(H32),
 C34(H34), C38(H38), C53(H53), C58(H58), C59(H59), C61(H61), C62(H62), C73(H73),
  C78(H78), C79(H79), C81(H81), C82(H82), C82A(H82A), C81A(H81A), C79A(H79A),
 C78A(H78A), C93(H93), C98(H98), C99(H99), C101(H101), C102(H102), C113(H113),
 C118(H118), C119(H119), C121(H121), C122(H122), C178(H178), C179(H179),
 C181(H181), C182(H182), C133(H133), C138(H138), C139(H139), C141(H141),
 C142(H142), C153(H153), C158(H158), C159(H159), C161(H161), C162(H162)
7.c Fitted hexagon refined as free rotating group:
 C77A(C82A,C81A,C80A,C79A,C78A), C177(C178,C179,C180,C181,C182)
7.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C56(H56A,H56B,H56C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C),
 C85(H85A,H85B,H85C), C84A(H84D,H84E,H84F), C85A(H85D,H85E,H85F), C96(H96A,H96B,
 H96C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C204(H20A,H20B,H20C),
 C205(H20D,H20E,H20F), C116(H11A,H11B,H11C), C124(H12A,H12B,H12C), C125(H12D,
 H12E,H12F), C184(H18A,H18B,H18C), C185(H18D,H18E,H18F), C136(H13A,H13B,H13C),
 C144(H14A,H14B,H14C), C145(H14D,H14E,H14F), C156(H15A,H15B,H15C), C214(H21A,
 H21B,H21C), C215(H21D,H21E,H21F), C164(H16B,H16C,H16D), C165(H16E,H16F,H16G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19886(2) 0.26222(2) 0.37137(2) 0.02238(8) Uani 1 1 d . . . . .
B2 B 0.2073(2) 0.14438(16) 0.31371(12) 0.0249(5) Uani 1 1 d . . . . .
H2 H 0.213(2) 0.1024(16) 0.2918(12) 0.023(7) Uiso 1 1 d . . . . .
Zn3 Zn 0.24575(2) 1.01106(2) 0.88635(2) 0.02344(8) Uani 1 1 d . . . . .
B4 B 0.3424(2) 1.11784(19) 0.92011(13) 0.0298(6) Uani 1 1 d . . . . .
H4 H 0.377(2) 1.1543(18) 0.9345(13) 0.031(8) Uiso 1 1 d . . . . .
S5 S 0.08522(5) 0.59959(4) 0.68543(3) 0.03223(15) Uani 1 1 d . . . . .
C6 C 0.18333(19) 0.55792(14) 0.65468(11) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.2705(2) 0.56905(16) 0.67143(12) 0.0325(6) Uani 1 1 d . . . . .
H7 H 0.332706 0.550801 0.658614 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1656(2) 0.52112(14) 0.61501(11) 0.0265(5) Uani 1 1 d . . . . .
S9 S 0.25734(5) 0.49047(4) 0.57497(3) 0.02901(14) Uani 1 1 d . . . . .
C10 C 0.1782(2) 0.45810(14) 0.54064(11) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.0851(2) 0.47128(16) 0.56072(12) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.031025 0.457155 0.547809 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0779(2) 0.50723(16) 0.60170(11) 0.0303(6) Uani 1 1 d . . . . .
H12 H 0.018299 0.520760 0.618710 0.036 Uiso 1 1 calc R U . . .
C13 C 0.20925(18) 0.42654(13) 0.49635(10) 0.0237(5) Uani 1 1 d . . . . .
C14 C 0.30062(18) 0.43397(14) 0.47149(10) 0.0242(5) Uani 1 1 d . . . . .
H14 H 0.338645 0.461154 0.484480 0.029 Uiso 1 1 calc R U . . .
C15 C 0.33626(18) 0.40433(13) 0.43027(10) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.27772(17) 0.36164(13) 0.41218(10) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.17997(18) 0.35907(13) 0.43416(10) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.14892(18) 0.39054(14) 0.47634(10) 0.0241(5) Uani 1 1 d . . . . .
H18 H 0.086861 0.387466 0.491377 0.029 Uiso 1 1 calc R U . . .
O19 O 0.12725(13) 0.32448(10) 0.41400(8) 0.0263(4) Uani 1 1 d . . . . .
O20 O 0.30575(13) 0.32487(9) 0.37821(7) 0.0237(3) Uani 1 1 d . . . . .
C21 C 0.43287(19) 0.41397(14) 0.40338(10) 0.0252(5) Uani 1 1 d . . . . .
C22 C 0.4788(2) 0.46568(17) 0.42530(13) 0.0353(6) Uani 1 1 d . . . . .
H22A H 0.431627 0.513141 0.418762 0.053 Uiso 1 1 calc R U . . .
H22B H 0.538862 0.472486 0.406180 0.053 Uiso 1 1 calc R U . . .
H22C H 0.495274 0.444420 0.464951 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4126(2) 0.44728(16) 0.34042(11) 0.0319(6) Uani 1 1 d . . . . .
H23A H 0.385423 0.414245 0.325331 0.048 Uiso 1 1 calc R U . . .
H23B H 0.474365 0.453919 0.323217 0.048 Uiso 1 1 calc R U . . .
H23C H 0.365239 0.494790 0.332785 0.048 Uiso 1 1 calc R U . . .
C24 C 0.50702(19) 0.33982(15) 0.41519(12) 0.0307(5) Uani 1 1 d . . . . .
H24A H 0.521019 0.319107 0.455077 0.046 Uiso 1 1 calc R U . . .
H24B H 0.568206 0.346423 0.397303 0.046 Uiso 1 1 calc R U . . .
H24C H 0.479288 0.306458 0.400768 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1613(2) 0.63063(15) 0.72191(11) 0.0289(5) Uani 1 1 d . . . . .
C27 C 0.2580(2) 0.61032(17) 0.70957(12) 0.0333(6) Uani 1 1 d . . . . .
H27 H 0.310871 0.622852 0.725177 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1191(2) 0.67364(15) 0.75771(11) 0.0281(5) Uani 1 1 d . . . . .
S29 S 0.18444(5) 0.72770(4) 0.77821(3) 0.03183(15) Uani 1 1 d . . . . .
C30 C 0.0885(2) 0.76041(15) 0.81542(11) 0.0284(5) Uani 1 1 d . . . . .
C31 C 0.0099(2) 0.72977(17) 0.81160(13) 0.0345(6) Uani 1 1 d . . . . .
H31 H -0.049686 0.740255 0.829409 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0270(2) 0.68149(16) 0.77871(12) 0.0337(6) Uani 1 1 d . . . . .
H32 H -0.020364 0.656663 0.771636 0.040 Uiso 1 1 calc R U . . .
C33 C 0.09584(19) 0.81654(15) 0.84099(11) 0.0267(5) Uani 1 1 d . . . . .
C34 C 0.02593(19) 0.83327(14) 0.88033(11) 0.0258(5) Uani 1 1 d . . . . .
H34 H -0.024339 0.806944 0.888391 0.031 Uiso 1 1 calc R U . . .
C35 C 0.02801(19) 0.88518(14) 0.90680(10) 0.0245(5) Uani 1 1 d . . . . .
C36 C 0.10485(18) 0.92520(14) 0.89327(10) 0.0230(5) Uani 1 1 d . . . . .
C37 C 0.17314(19) 0.91089(14) 0.85056(10) 0.0252(5) Uani 1 1 d . . . . .
C38 C 0.16757(19) 0.85598(15) 0.82664(11) 0.0280(5) Uani 1 1 d . . . . .
H38 H 0.213260 0.845402 0.800278 0.034 Uiso 1 1 calc R U . . .
O39 O 0.11825(13) 0.97227(10) 0.91602(7) 0.0249(4) Uani 1 1 d . . . . .
O40 O 0.23744(13) 0.95038(10) 0.83756(7) 0.0274(4) Uani 1 1 d . . . . .
C41 C -0.04432(19) 0.90089(14) 0.95001(10) 0.0255(5) Uani 1 1 d . . . . .
C42 C -0.0984(2) 0.98226(15) 0.93237(12) 0.0313(6) Uani 1 1 d . . . . .
H42A H -0.049958 1.012542 0.925754 0.047 Uiso 1 1 calc R U . . .
H42B H -0.140349 0.993224 0.961647 0.047 Uiso 1 1 calc R U . . .
H42C H -0.139229 0.992868 0.898477 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0124(2) 0.88244(17) 1.00587(11) 0.0328(6) Uani 1 1 d . . . . .
H43A H 0.044326 0.830084 1.017827 0.049 Uiso 1 1 calc R U . . .
H43B H -0.033502 0.894480 1.033268 0.049 Uiso 1 1 calc R U . . .
H43C H 0.062690 0.910980 1.002119 0.049 Uiso 1 1 calc R U . . .
C44 C -0.1219(2) 0.85523(17) 0.95738(12) 0.0340(6) Uani 1 1 d . . . . .
H44A H -0.159748 0.866635 0.922325 0.051 Uiso 1 1 calc R U . . .
H44B H -0.166565 0.866814 0.985458 0.051 Uiso 1 1 calc R U . . .
H44C H -0.089091 0.803048 0.969072 0.051 Uiso 1 1 calc R U . . .
N51 N 0.23403(16) 1.15533(12) 0.89859(9) 0.0262(4) Uani 1 1 d . . . . .
C52 C 0.1781(2) 1.22188(15) 0.89627(11) 0.0299(5) Uani 1 1 d . . . . .
C53 C 0.0881(2) 1.22929(15) 0.87053(11) 0.0289(5) Uani 1 1 d . . . . .
H53 H 0.033566 1.270513 0.863059 0.035 Uiso 1 1 calc R U . . .
C54 C 0.09382(18) 1.16344(14) 0.85773(10) 0.0235(5) Uani 1 1 d . . . . .
N55 N 0.18239(15) 1.11894(12) 0.87479(8) 0.0237(4) Uani 1 1 d . . . . .
C56 C 0.2140(3) 1.27435(18) 0.91981(14) 0.0418(7) Uani 1 1 d . . . . .
H56A H 0.236881 1.250312 0.958466 0.063 Uiso 1 1 calc R U . . .
H56B H 0.160119 1.317287 0.917533 0.063 Uiso 1 1 calc R U . . .
H56C H 0.268643 1.289803 0.898849 0.063 Uiso 1 1 calc R U . . .
C57 C 0.01920(19) 1.14201(14) 0.82901(10) 0.0243(5) Uani 1 1 d . . . . .
C58 C -0.08005(19) 1.16322(14) 0.83849(10) 0.0257(5) Uani 1 1 d . . . . .
H58 H -0.099366 1.190410 0.864182 0.031 Uiso 1 1 calc R U . . .
C59 C -0.15101(19) 1.14488(15) 0.81059(11) 0.0278(5) Uani 1 1 d . . . . .
H59 H -0.218562 1.159809 0.817395 0.033 Uiso 1 1 calc R U . . .
C60 C -0.1247(2) 1.10476(15) 0.77262(11) 0.0296(5) Uani 1 1 d . . . . .
C61 C -0.0254(2) 1.08428(17) 0.76330(12) 0.0342(6) Uani 1 1 d . . . . .
H61 H -0.006113 1.057293 0.737472 0.041 Uiso 1 1 calc R U . . .
C62 C 0.0465(2) 1.10239(16) 0.79090(11) 0.0307(6) Uani 1 1 d . . . . .
H62 H 0.113966 1.087833 0.783857 0.037 Uiso 1 1 calc R U . . .
C63 C -0.2022(2) 1.08137(17) 0.74439(13) 0.0354(6) Uani 1 1 d . . . . .
H63 H -0.170882 1.063088 0.713683 0.042 Uiso 1 1 calc R U . . .
C64 C -0.2906(2) 1.14365(19) 0.71969(15) 0.0439(7) Uani 1 1 d . . . . .
H64A H -0.337521 1.125645 0.701712 0.066 Uiso 1 1 calc R U . . .
H64B H -0.268799 1.182742 0.692458 0.066 Uiso 1 1 calc R U . . .
H64C H -0.322649 1.162819 0.748957 0.066 Uiso 1 1 calc R U . . .
C65 C -0.2352(3) 1.01863(18) 0.78449(15) 0.0434(7) Uani 1 1 d . . . . .
H65A H -0.268132 1.035507 0.814507 0.065 Uiso 1 1 calc R U . . .
H65B H -0.177679 0.978437 0.799687 0.065 Uiso 1 1 calc R U . . .
H65C H -0.281203 1.001431 0.765176 0.065 Uiso 1 1 calc R U . . .
N71 N 0.39803(16) 1.09455(13) 0.87191(9) 0.0286(5) Uani 1 1 d . . . . .
C72 C 0.45977(19) 1.12734(16) 0.83749(11) 0.0300(5) Uani 1 1 d . . . . .
C73 C 0.4892(2) 1.08666(17) 0.80115(11) 0.0313(6) Uani 1 1 d . . . . .
H73 H 0.533397 1.095751 0.772594 0.038 Uiso 1 1 calc R U . . .
C74 C 0.44089(19) 1.02914(16) 0.81487(11) 0.0286(5) Uani 1 1 d D U . . .
N75 N 0.38415(16) 1.03491(13) 0.85734(9) 0.0272(4) Uani 1 1 d . . . . .
C76 C 0.4841(2) 1.19665(17) 0.84083(14) 0.0381(6) Uani 1 1 d . . . . .
H76A H 0.533600 1.209011 0.814349 0.057 Uiso 1 1 calc R U . . .
H76B H 0.510368 1.189972 0.878179 0.057 Uiso 1 1 calc R U . . .
H76C H 0.424367 1.236395 0.832161 0.057 Uiso 1 1 calc R U . . .
C77 C 0.4507(8) 0.9678(4) 0.7900(3) 0.0297(9) Uani 0.830(8) 1 d D U P A 1
C78 C 0.4643(4) 0.9793(3) 0.7339(3) 0.0359(11) Uani 0.830(8) 1 d . U P A 1
H78 H 0.467029 1.026670 0.711664 0.043 Uiso 0.830(8) 1 calc R U P A 1
C79 C 0.4739(3) 0.9220(3) 0.7099(2) 0.0394(10) Uani 0.830(8) 1 d . U P A 1
H79 H 0.484218 0.931464 0.671623 0.047 Uiso 0.830(8) 1 calc R U P A 1
C80 C 0.4688(3) 0.8526(3) 0.7396(2) 0.0384(9) Uani 0.830(8) 1 d . U P A 1
C81 C 0.4572(5) 0.8411(3) 0.7965(3) 0.0361(12) Uani 0.830(8) 1 d . U P A 1
H81 H 0.454666 0.793656 0.818825 0.043 Uiso 0.830(8) 1 calc R U P A 1
C82 C 0.4492(9) 0.8977(4) 0.8210(3) 0.0321(10) Uani 0.830(8) 1 d . U P A 1
H82 H 0.442725 0.887821 0.859664 0.039 Uiso 0.830(8) 1 calc R U P A 1
C83 C 0.4764(4) 0.7941(3) 0.7098(2) 0.0497(12) Uani 0.830(8) 1 d . U P A 1
H83 H 0.537803 0.792952 0.688994 0.060 Uiso 0.830(8) 1 calc R U P A 1
C84 C 0.4839(3) 0.7170(3) 0.7481(2) 0.0564(13) Uani 0.830(8) 1 d . U P A 1
H84A H 0.539727 0.704093 0.775050 0.085 Uiso 0.830(8) 1 calc R U P A 1
H84B H 0.493899 0.681879 0.726315 0.085 Uiso 0.830(8) 1 calc R U P A 1
H84C H 0.422887 0.715471 0.767454 0.085 Uiso 0.830(8) 1 calc R U P A 1
C85 C 0.3886(5) 0.8150(6) 0.6674(3) 0.059(2) Uani 0.830(8) 1 d . U P A 1
H85A H 0.326875 0.819410 0.686307 0.088 Uiso 0.830(8) 1 calc R U P A 1
H85B H 0.394262 0.777014 0.648417 0.088 Uiso 0.830(8) 1 calc R U P A 1
H85C H 0.388908 0.861909 0.640352 0.088 Uiso 0.830(8) 1 calc R U P A 1
C77A C 0.442(4) 0.9684(17) 0.7906(17) 0.0297(9) Uani 0.170(8) 1 d DG U P A 2
C82A C 0.440(5) 0.899(2) 0.8238(11) 0.0321(10) Uani 0.170(8) 1 d G U P A 2
H82A H 0.439603 0.889590 0.862646 0.039 Uiso 0.170(8) 1 calc R U P A 2
C81A C 0.440(3) 0.8427(13) 0.8001(11) 0.0361(12) Uani 0.170(8) 1 d G U P A 2
H81A H 0.439489 0.795181 0.822739 0.043 Uiso 0.170(8) 1 calc R U P A 2
C80A C 0.4416(17) 0.8563(11) 0.7432(11) 0.0384(9) Uani 0.170(8) 1 d DG U P A 2
C79A C 0.4428(18) 0.9258(14) 0.7100(10) 0.0394(10) Uani 0.170(8) 1 d G U P A 2
H79A H 0.443676 0.935076 0.671076 0.047 Uiso 0.170(8) 1 calc R U P A 2
C78A C 0.443(3) 0.9819(10) 0.7337(16) 0.0359(11) Uani 0.170(8) 1 d G U P A 2
H78A H 0.443791 1.029486 0.710982 0.043 Uiso 0.170(8) 1 calc R U P A 2
C83A C 0.4360(12) 0.7938(10) 0.7196(8) 0.029(3) Uani 0.170(8) 1 d D U P A 2
H83A H 0.418377 0.753539 0.749316 0.035 Uiso 0.170(8) 1 calc R U P A 2
C84A C 0.5343(11) 0.7651(11) 0.6995(9) 0.041(5) Uani 0.170(8) 1 d D U P A 2
H84D H 0.525517 0.738886 0.672747 0.061 Uiso 0.170(8) 1 calc R U P A 2
H84E H 0.577679 0.731530 0.730755 0.061 Uiso 0.170(8) 1 calc R U P A 2
H84F H 0.563997 0.806011 0.681883 0.061 Uiso 0.170(8) 1 calc R U P A 2
C85A C 0.3568(15) 0.8205(18) 0.6728(10) 0.026(5) Uani 0.170(8) 1 d D U P A 2
H85D H 0.372102 0.861306 0.644207 0.039 Uiso 0.170(8) 1 calc R U P A 2
H85E H 0.292599 0.836904 0.687029 0.039 Uiso 0.170(8) 1 calc R U P A 2
H85F H 0.354510 0.780389 0.657094 0.039 Uiso 0.170(8) 1 calc R U P A 2
N91 N 0.34560(16) 1.04935(14) 0.96908(9) 0.0298(5) Uani 1 1 d . . . . .
C92 C 0.3800(2) 1.03323(18) 1.02216(11) 0.0348(6) Uani 1 1 d . . . . .
C93 C 0.3703(2) 0.96380(19) 1.04939(11) 0.0367(7) Uani 1 1 d . . . . .
H93 H 0.388122 0.938238 1.087064 0.044 Uiso 1 1 calc R U . . .
C94 C 0.32917(19) 0.93842(16) 1.01067(11) 0.0313(6) Uani 1 1 d . . . . .
N95 N 0.31291(16) 0.99083(13) 0.96227(9) 0.0290(5) Uani 1 1 d . . . . .
C96 C 0.4197(2) 1.0850(2) 1.04424(13) 0.0429(8) Uani 1 1 d . . . . .
H96A H 0.477097 1.096236 1.024082 0.064 Uiso 1 1 calc R U . . .
H96B H 0.439319 1.062444 1.083464 0.064 Uiso 1 1 calc R U . . .
H96C H 0.368705 1.130218 1.039706 0.064 Uiso 1 1 calc R U . . .
C97 C 0.3077(2) 0.86675(17) 1.01628(12) 0.0354(6) Uani 1 1 d . . . . .
C98 C 0.2862(2) 0.8248(2) 1.06732(14) 0.0461(8) Uani 1 1 d . . . . .
H98 H 0.285864 0.842744 1.098579 0.055 Uiso 1 1 calc R U . . .
C99 C 0.2653(3) 0.7575(2) 1.07295(16) 0.0572(10) Uani 1 1 d . . . . .
H99 H 0.252293 0.729583 1.108338 0.069 Uiso 1 1 calc R U . . .
C100 C 0.2627(3) 0.72925(19) 1.02778(18) 0.0577(10) Uani 1 1 d D U . . .
C101 C 0.2856(3) 0.77114(19) 0.97711(17) 0.0541(9) Uani 1 1 d . . . . .
H101 H 0.285669 0.753437 0.945755 0.065 Uiso 1 1 calc R U . . .
C102 C 0.3083(2) 0.83813(18) 0.97152(13) 0.0412(7) Uani 1 1 d . . . . .
H102 H 0.324480 0.865068 0.936536 0.049 Uiso 1 1 calc R U . . .
C103 C 0.2401(12) 0.6555(9) 1.0302(9) 0.076(2) Uani 0.486(12) 1 d D U P B 1
H103 H 0.281807 0.618257 1.061841 0.091 Uiso 0.486(12) 1 calc R U P B 1
C104 C 0.1318(11) 0.6612(8) 1.0458(9) 0.112(6) Uani 0.486(12) 1 d D U P B 1
H10A H 0.126009 0.664420 1.083717 0.168 Uiso 0.486(12) 1 calc R U P B 1
H10B H 0.111068 0.617675 1.042975 0.168 Uiso 0.486(12) 1 calc R U P B 1
H10C H 0.089613 0.705030 1.020638 0.168 Uiso 0.486(12) 1 calc R U P B 1
C105 C 0.2582(12) 0.6262(7) 0.9804(6) 0.104(5) Uani 0.486(12) 1 d D U P B 1
H10D H 0.217273 0.660642 0.948505 0.155 Uiso 0.486(12) 1 calc R U P B 1
H10E H 0.241000 0.578623 0.988303 0.155 Uiso 0.486(12) 1 calc R U P B 1
H10F H 0.327874 0.620426 0.972199 0.155 Uiso 0.486(12) 1 calc R U P B 1
C203 C 0.2299(11) 0.6580(8) 1.0387(9) 0.076(2) Uani 0.514(12) 1 d D U P B 2
H203 H 0.205918 0.648951 1.076869 0.091 Uiso 0.514(12) 1 calc R U P B 2
C204 C 0.1411(14) 0.6654(7) 1.0017(8) 0.121(6) Uani 0.514(12) 1 d D U P B 2
H20A H 0.158733 0.677178 0.963175 0.181 Uiso 0.514(12) 1 calc R U P B 2
H20B H 0.087135 0.704720 1.006645 0.181 Uiso 0.514(12) 1 calc R U P B 2
H20C H 0.120032 0.619230 1.011427 0.181 Uiso 0.514(12) 1 calc R U P B 2
C205 C 0.3193(10) 0.5966(5) 1.0422(7) 0.131(7) Uani 0.514(12) 1 d D U P B 2
H20D H 0.301400 0.549496 1.056834 0.196 Uiso 0.514(12) 1 calc R U P B 2
H20E H 0.370882 0.600103 1.066580 0.196 Uiso 0.514(12) 1 calc R U P B 2
H20F H 0.343813 0.600052 1.005289 0.196 Uiso 0.514(12) 1 calc R U P B 2
N111 N 0.10448(16) 0.16014(11) 0.33614(9) 0.0242(4) Uani 1 1 d . . . . .
C112 C 0.02379(19) 0.13602(14) 0.32779(11) 0.0266(5) Uani 1 1 d . . . . .
C113 C -0.04881(19) 0.16195(15) 0.35940(11) 0.0279(5) Uani 1 1 d . . . . .
H113 H -0.113907 0.154627 0.361651 0.033 Uiso 1 1 calc R U . . .
C114 C -0.00672(19) 0.20153(14) 0.38767(11) 0.0257(5) Uani 1 1 d . U . . .
N115 N 0.08559(16) 0.20140(12) 0.37288(9) 0.0249(4) Uani 1 1 d . . . . .
C116 C 0.0231(2) 0.08678(16) 0.29224(12) 0.0333(6) Uani 1 1 d . . . . .
H11A H 0.063444 0.037852 0.310601 0.050 Uiso 1 1 calc R U . . .
H11B H 0.050115 0.106509 0.256829 0.050 Uiso 1 1 calc R U . . .
H11C H -0.044756 0.083652 0.285929 0.050 Uiso 1 1 calc R U . . .
C117 C -0.0533(9) 0.2346(9) 0.4304(4) 0.0252(10) Uani 0.732(9) 1 d . U P C 1
C118 C -0.1537(8) 0.2683(8) 0.4255(4) 0.0284(9) Uani 0.732(9) 1 d . U P C 1
H118 H -0.192749 0.269724 0.394536 0.034 Uiso 0.732(9) 1 calc R U P C 1
C119 C -0.1973(5) 0.3001(6) 0.4655(3) 0.0304(10) Uani 0.732(9) 1 d . U P C 1
H119 H -0.265662 0.323124 0.461234 0.036 Uiso 0.732(9) 1 calc R U P C 1
C120 C -0.1420(6) 0.2984(5) 0.5117(3) 0.0274(15) Uani 0.732(9) 1 d D U P C 1
C121 C -0.0431(6) 0.2629(5) 0.5169(4) 0.0284(16) Uani 0.732(9) 1 d . U P C 1
H121 H -0.004425 0.260199 0.548450 0.034 Uiso 0.732(9) 1 calc R U P C 1
C122 C 0.0012(7) 0.2311(7) 0.4775(5) 0.0285(17) Uani 0.732(9) 1 d . U P C 1
H122 H 0.069062 0.206712 0.482497 0.034 Uiso 0.732(9) 1 calc R U P C 1
C123 C -0.1890(5) 0.3323(3) 0.5556(3) 0.0332(13) Uani 0.732(9) 1 d D U P C 1
H123 H -0.254433 0.364738 0.539633 0.040 Uiso 0.732(9) 1 calc R U P C 1
C124 C -0.2085(4) 0.2729(3) 0.6062(2) 0.0534(16) Uani 0.732(9) 1 d D U P C 1
H12A H -0.249112 0.244348 0.594514 0.080 Uiso 0.732(9) 1 calc R U P C 1
H12B H -0.243252 0.296118 0.632833 0.080 Uiso 0.732(9) 1 calc R U P C 1
H12C H -0.145647 0.240484 0.623292 0.080 Uiso 0.732(9) 1 calc R U P C 1
C125 C -0.1295(11) 0.3799(8) 0.5725(10) 0.0363(19) Uani 0.732(9) 1 d D U P C 1
H12D H -0.069902 0.348679 0.594364 0.055 Uiso 0.732(9) 1 calc R U P C 1
H12E H -0.169459 0.408567 0.594464 0.055 Uiso 0.732(9) 1 calc R U P C 1
H12F H -0.110839 0.413149 0.539369 0.055 Uiso 0.732(9) 1 calc R U P C 1
C177 C -0.044(2) 0.230(2) 0.4334(11) 0.0252(10) Uani 0.268(9) 1 d G U P C 2
C178 C -0.143(2) 0.266(2) 0.4303(10) 0.0284(9) Uani 0.268(9) 1 d G U P C 2
H178 H -0.183298 0.273381 0.398448 0.034 Uiso 0.268(9) 1 calc R U P C 2
C179 C -0.1819(16) 0.2922(17) 0.4737(10) 0.0304(10) Uani 0.268(9) 1 d G U P C 2
H179 H -0.249451 0.316820 0.471498 0.036 Uiso 0.268(9) 1 calc R U P C 2
C180 C -0.1223(17) 0.2821(11) 0.5202(7) 0.023(3) Uani 0.268(9) 1 d DG U P C 2
C181 C -0.0234(16) 0.2462(12) 0.5234(9) 0.023(3) Uani 0.268(9) 1 d G U P C 2
H181 H 0.017289 0.239217 0.555187 0.028 Uiso 0.268(9) 1 calc R U P C 2
C182 C 0.0159(17) 0.2203(18) 0.4800(12) 0.024(4) Uani 0.268(9) 1 d G U P C 2
H182 H 0.083444 0.195777 0.482138 0.029 Uiso 0.268(9) 1 calc R U P C 2
C183 C -0.1681(12) 0.3091(10) 0.5676(8) 0.037(4) Uani 0.268(9) 1 d D U P C 2
H183 H -0.149570 0.267221 0.601827 0.045 Uiso 0.268(9) 1 calc R U P C 2
C184 C -0.2802(9) 0.3347(9) 0.5642(6) 0.055(4) Uani 0.268(9) 1 d D U P C 2
H18A H -0.301541 0.376082 0.531113 0.082 Uiso 0.268(9) 1 calc R U P C 2
H18B H -0.301502 0.350150 0.596954 0.082 Uiso 0.268(9) 1 calc R U P C 2
H18C H -0.309554 0.294471 0.562282 0.082 Uiso 0.268(9) 1 calc R U P C 2
C185 C -0.121(3) 0.370(2) 0.575(3) 0.0363(19) Uani 0.268(9) 1 d D U P C 2
H18D H -0.130938 0.409616 0.540523 0.055 Uiso 0.268(9) 1 calc R U P C 2
H18E H -0.049877 0.349604 0.583876 0.055 Uiso 0.268(9) 1 calc R U P C 2
H18F H -0.151052 0.388097 0.604765 0.055 Uiso 0.268(9) 1 calc R U P C 2
N131 N 0.22475(16) 0.21544(12) 0.27295(9) 0.0251(4) Uani 1 1 d . . . . .
C132 C 0.2528(2) 0.22780(16) 0.22054(11) 0.0304(5) Uani 1 1 d . . . . .
C133 C 0.2549(2) 0.30091(16) 0.20108(12) 0.0336(6) Uani 1 1 d . . . . .
H133 H 0.271680 0.325508 0.165506 0.040 Uiso 1 1 calc R U . . .
C134 C 0.2271(2) 0.33127(15) 0.24452(11) 0.0284(5) Uani 1 1 d . . . . .
N135 N 0.20882(16) 0.27924(12) 0.28818(9) 0.0250(4) Uani 1 1 d . . . . .
C136 C 0.2765(2) 0.16935(17) 0.19150(13) 0.0377(6) Uani 1 1 d . . . . .
H13A H 0.332049 0.130350 0.211407 0.057 Uiso 1 1 calc R U . . .
H13B H 0.294039 0.190475 0.153841 0.057 Uiso 1 1 calc R U . . .
H13C H 0.218800 0.149024 0.190264 0.057 Uiso 1 1 calc R U . . .
C137 C 0.2148(2) 0.40791(15) 0.24469(11) 0.0286(5) Uani 1 1 d . . . . .
C138 C 0.2615(2) 0.45407(16) 0.20591(12) 0.0358(6) Uani 1 1 d . . . . .
H138 H 0.303096 0.435173 0.180802 0.043 Uiso 1 1 calc R U . . .
C139 C 0.2473(2) 0.52730(16) 0.20406(13) 0.0382(7) Uani 1 1 d . . . . .
H139 H 0.279117 0.557923 0.177353 0.046 Uiso 1 1 calc R U . . .
C140 C 0.1875(2) 0.55700(15) 0.24037(12) 0.0342(6) Uani 1 1 d . . . . .
C141 C 0.1431(2) 0.51042(15) 0.27929(12) 0.0332(6) Uani 1 1 d . . . . .
H141 H 0.102927 0.529127 0.304973 0.040 Uiso 1 1 calc R U . . .
C142 C 0.1561(2) 0.43718(15) 0.28156(12) 0.0300(5) Uani 1 1 d . . . . .
H142 H 0.124633 0.406673 0.308586 0.036 Uiso 1 1 calc R U . . .
C143 C 0.1748(3) 0.63745(16) 0.23665(14) 0.0415(7) Uani 1 1 d . . . . .
H143 H 0.166765 0.665234 0.196650 0.050 Uiso 1 1 calc R U . . .
C144 C 0.0844(3) 0.66848(18) 0.26378(14) 0.0498(9) Uani 1 1 d . . . . .
H14A H 0.091048 0.643690 0.303434 0.075 Uiso 1 1 calc R U . . .
H14B H 0.025605 0.660781 0.247656 0.075 Uiso 1 1 calc R U . . .
H14C H 0.078154 0.721040 0.257783 0.075 Uiso 1 1 calc R U . . .
C145 C 0.2677(3) 0.6500(2) 0.2602(2) 0.0705(13) Uani 1 1 d . . . . .
H14D H 0.260882 0.702530 0.254347 0.106 Uiso 1 1 calc R U . . .
H14E H 0.325000 0.630633 0.241467 0.106 Uiso 1 1 calc R U . . .
H14F H 0.276682 0.624713 0.299724 0.106 Uiso 1 1 calc R U . . .
N151 N 0.28569(16) 0.11746(11) 0.36277(9) 0.0246(4) Uani 1 1 d . . . . .
C152 C 0.3497(2) 0.05214(14) 0.38206(11) 0.0284(5) Uani 1 1 d . . . . .
C153 C 0.4051(2) 0.05493(15) 0.42601(11) 0.0313(6) Uani 1 1 d . . . . .
H153 H 0.456725 0.017143 0.447543 0.038 Uiso 1 1 calc R U . . .
C154 C 0.36916(19) 0.12529(14) 0.43229(10) 0.0255(5) Uani 1 1 d . . . . .
N155 N 0.29703(16) 0.16290(11) 0.39388(9) 0.0245(4) Uani 1 1 d . . . . .
C156 C 0.3537(2) -0.01025(16) 0.35804(13) 0.0376(6) Uani 1 1 d . . . . .
H15A H 0.409551 -0.050678 0.375579 0.056 Uiso 1 1 calc R U . . .
H15B H 0.361684 0.006000 0.318293 0.056 Uiso 1 1 calc R U . . .
H15C H 0.292282 -0.026867 0.364525 0.056 Uiso 1 1 calc R U . . .
C157 C 0.40211(19) 0.15653(14) 0.47374(10) 0.0250(5) Uani 1 1 d . . . . .
C158 C 0.5016(2) 0.14192(15) 0.48895(11) 0.0293(5) Uani 1 1 d . . . . .
H158 H 0.548426 0.112856 0.471747 0.035 Uiso 1 1 calc R U . . .
C159 C 0.5337(2) 0.16910(15) 0.52892(11) 0.0295(5) Uani 1 1 d . . . . .
H159 H 0.602306 0.158712 0.538383 0.035 Uiso 1 1 calc R U . . .
C160 C 0.4673(2) 0.21132(15) 0.55537(10) 0.0283(5) Uani 1 1 d . U . . .
C161 C 0.3669(2) 0.22668(15) 0.53966(11) 0.0286(5) Uani 1 1 d . . . . .
H161 H 0.320180 0.256180 0.556600 0.034 Uiso 1 1 calc R U . . .
C162 C 0.3347(2) 0.19945(15) 0.49972(11) 0.0276(5) Uani 1 1 d . . . . .
H162 H 0.266246 0.210054 0.489942 0.033 Uiso 1 1 calc R U . . .
C163 C 0.5044(2) 0.23854(16) 0.60026(11) 0.0332(6) Uani 1 1 d D U . . .
H16A H 0.577825 0.222219 0.605532 0.040 Uiso 0.41(4) 1 calc R U P D 2
H163 H 0.572569 0.207774 0.611901 0.040 Uiso 0.59(4) 1 calc R U P D 1
C214 C 0.447(2) 0.2268(12) 0.6511(8) 0.045(4) Uani 0.59(4) 1 d D U P D 1
H21A H 0.382273 0.261321 0.643526 0.068 Uiso 0.59(4) 1 calc R U P D 1
H21B H 0.482905 0.234828 0.681032 0.068 Uiso 0.59(4) 1 calc R U P D 1
H21C H 0.438156 0.176562 0.661962 0.068 Uiso 0.59(4) 1 calc R U P D 1
C215 C 0.5153(13) 0.3172(6) 0.5780(5) 0.046(2) Uani 0.59(4) 1 d D U P D 1
H21D H 0.562754 0.319765 0.549075 0.068 Uiso 0.59(4) 1 calc R U P D 1
H21E H 0.538963 0.332867 0.607967 0.068 Uiso 0.59(4) 1 calc R U P D 1
H21F H 0.451261 0.349384 0.562593 0.068 Uiso 0.59(4) 1 calc R U P D 1
C164 C 0.456(3) 0.2084(15) 0.6540(12) 0.039(4) Uani 0.41(4) 1 d D U P D 2
H16B H 0.384541 0.224122 0.648112 0.059 Uiso 0.41(4) 1 calc R U P D 2
H16C H 0.477904 0.226940 0.682959 0.059 Uiso 0.41(4) 1 calc R U P D 2
H16D H 0.476365 0.154744 0.665331 0.059 Uiso 0.41(4) 1 calc R U P D 2
C165 C 0.471(3) 0.3230(6) 0.5858(8) 0.057(5) Uani 0.41(4) 1 d D U P D 2
H16E H 0.494757 0.344849 0.549788 0.085 Uiso 0.41(4) 1 calc R U P D 2
H16F H 0.499199 0.339788 0.613974 0.085 Uiso 0.41(4) 1 calc R U P D 2
H16G H 0.399226 0.337918 0.584556 0.085 Uiso 0.41(4) 1 calc R U P D 2
C1A C 0.1411(2) 0.93345(19) 0.48985(15) 0.0458(8) Uani 1 1 d . . . . .
H1A H 0.080856 0.921079 0.508080 0.055 Uiso 1 1 calc R U . . .
Cl2A Cl 0.16489(7) 0.89082(5) 0.43678(4) 0.0585(2) Uani 1 1 d . . . . .
Cl3A Cl 0.11891(8) 1.02913(5) 0.46295(4) 0.0624(3) Uani 1 1 d . . . . .
Cl4A Cl 0.24053(6) 0.90022(5) 0.53921(3) 0.04718(18) Uani 1 1 d . . . . .
C1B C 0.1993(3) 1.0136(2) 0.63638(14) 0.0500(8) Uani 1 1 d . . . . .
H1B H 0.213352 0.965165 0.628265 0.060 Uiso 1 1 calc R U . . .
Cl2B Cl 0.07848(8) 1.06016(7) 0.61093(4) 0.0637(3) Uani 1 1 d . . . . .
Cl3B Cl 0.28415(9) 1.06213(7) 0.60249(4) 0.0737(3) Uani 1 1 d . . . . .
Cl4B Cl 0.21178(6) 0.99667(5) 0.70827(3) 0.04458(18) Uani 1 1 d . . . . .
C1C C 0.1621(5) 0.2452(3) 0.7121(2) 0.0449(18) Uani 0.702(8) 1 d . U P E 1
H1C H 0.106569 0.244749 0.737417 0.054 Uiso 0.702(8) 1 calc R U P E 1
Cl2C Cl 0.1332(2) 0.21336(19) 0.65817(13) 0.0980(10) Uani 0.702(8) 1 d . U P E
1
Cl3C Cl 0.1733(3) 0.33562(11) 0.68578(14) 0.0946(10) Uani 0.702(8) 1 d . U P E
1
Cl4C Cl 0.2674(5) 0.1910(3) 0.7490(2) 0.0772(16) Uani 0.702(8) 1 d . U P E 1
C1D C 0.1031(9) 0.4804(6) 0.8302(4) 0.078(3) Uani 0.502(5) 1 d D U P F 1
H1D H 0.078705 0.530572 0.804344 0.093 Uiso 0.502(5) 1 calc R U P F 1
Cl2D Cl 0.1586(5) 0.4217(2) 0.79069(17) 0.1108(19) Uani 0.502(5) 1 d D U P F 1
Cl3D Cl 0.1884(4) 0.4856(4) 0.8764(3) 0.153(3) Uani 0.502(5) 1 d D U P F 1
Cl4D Cl 0.0007(3) 0.4510(3) 0.86071(19) 0.106(2) Uani 0.502(5) 1 d D U P F 1
C1E C 0.4857(10) 0.3498(4) 1.0258(4) 0.185(10) Uani 0.427(8) 1 d D U P G 1
H1E H 0.554671 0.339803 1.013774 0.222 Uiso 0.427(8) 1 calc R U P G 1
Cl2E Cl 0.4324(8) 0.2786(5) 1.0227(7) 0.234(6) Uani 0.427(8) 1 d D U P G 1
Cl3E Cl 0.4879(13) 0.3618(6) 1.0918(4) 0.197(5) Uani 0.427(8) 1 d D U P G 1
Cl4E Cl 0.4184(8) 0.4321(4) 0.9818(3) 0.216(6) Uani 0.427(8) 1 d D U P G 1
C1F C -0.1060(6) 0.5999(4) 0.9647(5) 0.180(10) Uani 0.353(4) 1 d D U P H 1
H1F H -0.101601 0.586877 1.005843 0.216 Uiso 0.353(4) 1 calc R U P H 1
Cl2F Cl -0.1765(9) 0.5479(5) 0.9439(6) 0.197(6) Uani 0.353(4) 1 d D U P H 1
Cl3F Cl -0.1604(5) 0.6928(3) 0.9381(2) 0.108(2) Uani 0.353(4) 1 d D U P H 1
Cl4F Cl 0.0131(5) 0.5844(4) 0.9410(3) 0.163(3) Uani 0.353(4) 1 d D U P H 1
C1G C 0.4008(11) 0.4748(5) 0.8450(5) 0.120(9) Uani 0.199(5) 1 d D U P I 4
H1G H 0.334473 0.492181 0.824898 0.144 Uiso 0.199(5) 1 calc R U P I 4
Cl2G Cl 0.4872(11) 0.4972(7) 0.7966(6) 0.105(6) Uani 0.199(5) 1 d D U P I 4
Cl4G Cl 0.4221(9) 0.3799(4) 0.8719(5) 0.126(4) Uani 0.199(5) 1 d D U P I 4
C1H C 0.4172(6) 0.4216(7) 0.7748(3) 0.064(9) Uani 0.175(3) 1 d D U P J 2
H1H H 0.418988 0.474500 0.763262 0.077 Uiso 0.175(3) 1 calc R U P J 2
Cl2H Cl 0.5089(6) 0.3751(4) 0.8275(2) 0.076(2) Uani 0.175(3) 1 d D U P J 2
Cl3H Cl 0.4391(5) 0.3882(3) 0.71726(19) 0.0531(16) Uani 0.175(3) 1 d D U P J 2
Cl4H Cl 0.3002(6) 0.4151(5) 0.7980(3) 0.114(4) Uani 0.175(3) 1 d D U P J 2
C1I C 0.4218(10) 0.5783(7) 0.8692(5) 0.117(12) Uani 0.134(3) 1 d D U P K 3
H1I H 0.466974 0.542986 0.900275 0.141 Uiso 0.134(3) 1 calc R U P K 3
Cl2I Cl 0.4851(5) 0.5827(5) 0.8087(4) 0.085(3) Uani 0.134(3) 1 d D U P K 3
Cl3I Cl 0.3886(10) 0.6619(6) 0.8849(4) 0.114(5) Uani 0.134(3) 1 d D U P K 3
Cl4I Cl 0.3187(9) 0.5428(7) 0.8654(5) 0.118(5) Uani 0.134(3) 1 d D U P K 3
C1K C 0.4066(9) 0.2852(9) 1.0381(5) 0.193(14) Uani 0.208(5) 1 d D U P L 5
H1K H 0.423507 0.230584 1.052489 0.232 Uiso 0.208(5) 1 calc R U P L 5
Cl2K Cl 0.2810(8) 0.3157(5) 1.0462(3) 0.145(5) Uani 0.208(5) 1 d D U P L 5
Cl3K Cl 0.4771(9) 0.3179(10) 1.0779(4) 0.165(6) Uani 0.208(5) 1 d D U P L 5
Cl4K Cl 0.4319(9) 0.3077(10) 0.9684(4) 0.189(7) Uani 0.208(5) 1 d D U P L 5
C1L C 0.4232(14) 0.3529(5) 1.0297(5) 0.159(9) Uani 0.291(8) 1 d D U P M 2
H1L H 0.467417 0.356379 0.998169 0.191 Uiso 0.291(8) 1 calc R U P M 2
Cl2L Cl 0.4298(7) 0.2609(4) 1.0649(4) 0.116(3) Uani 0.291(8) 1 d D U P M 2
Cl3L Cl 0.3008(18) 0.3946(6) 1.0054(10) 0.372(14) Uani 0.291(8) 1 d D U P M 2
Cl4L Cl 0.4582(15) 0.3967(7) 1.0757(7) 0.191(6) Uani 0.291(8) 1 d D U P M 2
C1M C 0.4430(11) 0.4264(6) 0.8252(6) 0.113(5) Uani 0.441(6) 1 d D U P N 1
H1M H 0.378975 0.426821 0.843319 0.135 Uiso 0.441(6) 1 calc R U P N 1
Cl2M Cl 0.5396(4) 0.35835(19) 0.8699(2) 0.0988(15) Uani 0.441(6) 1 d D U P N 1
Cl3M Cl 0.4704(6) 0.5115(3) 0.8146(4) 0.110(3) Uani 0.441(6) 1 d D U P N 1
Cl4M Cl 0.4339(4) 0.4053(3) 0.7609(2) 0.124(2) Uani 0.441(6) 1 d D U P N 1
C1N C -0.0737(18) 0.5704(10) 0.9445(13) 0.196(13) Uani 0.201(2) 1 d D U P O 3
H1N H -0.039813 0.570426 0.909428 0.235 Uiso 0.201(2) 1 calc R U P O 3
Cl2N Cl -0.1877(9) 0.5515(5) 0.9383(4) 0.081(3) Uani 0.201(2) 1 d D U P O 3
Cl3N Cl -0.1013(8) 0.6595(4) 0.9504(4) 0.086(2) Uani 0.201(2) 1 d D U P O 3
Cl4N Cl 0.000000 0.500000 1.000000 0.247(7) Uani 0.402(5) 2 d DS U P O 3
C1O C 0.035(4) 0.457(3) 0.8519(16) 0.130(13) Uiso 0.133(5) 1 d D U P P 3
H1O H -0.018148 0.499273 0.830618 0.156 Uiso 0.133(5) 1 calc R U P P 3
Cl2O Cl 0.0872(15) 0.4219(7) 0.7992(6) 0.107(5) Uani 0.133(5) 1 d D U P P 3
Cl3O Cl -0.0333(7) 0.4050(5) 0.8964(6) 0.080(4) Uani 0.133(5) 1 d D U P P 3
Cl4O Cl 0.1172(19) 0.5038(7) 0.8693(6) 0.153(8) Uani 0.133(5) 1 d D U P P 3
C1P C 0.0212(17) 0.4764(16) 0.9053(9) 0.146(12) Uani 0.214(5) 1 d D U P Q 2
H1P H -0.002439 0.432922 0.927127 0.175 Uiso 0.214(5) 1 calc R U P Q 2
Cl2P Cl 0.1349(15) 0.4772(11) 0.9359(10) 0.274(11) Uani 0.214(5) 1 d D U P Q 2
Cl3P Cl -0.0687(10) 0.5570(7) 0.9025(5) 0.169(6) Uani 0.214(5) 1 d D U P Q 2
Cl4P Cl 0.0298(14) 0.4752(6) 0.8371(5) 0.161(6) Uani 0.214(5) 1 d D U P Q 2
C1Q C 0.1678(10) 0.2527(6) 0.7151(4) 0.082(11) Uani 0.224(8) 1 d D U P R 2
H1Q H 0.108621 0.243999 0.736160 0.098 Uiso 0.224(8) 1 calc R U P R 2
Cl2Q Cl 0.1407(5) 0.2601(11) 0.6460(3) 0.146(6) Uani 0.224(8) 1 d D U P R 2
Cl3Q Cl 0.2674(11) 0.1789(7) 0.7442(6) 0.051(2) Uani 0.224(8) 1 d D U P R 2
Cl4Q Cl 0.1892(9) 0.3356(5) 0.7197(8) 0.160(6) Uani 0.224(8) 1 d D U P R 2
C1R C 0.410(3) 0.4364(14) 0.8564(13) 0.091(10) Uiso 0.127(5) 1 d D U P S 6
H1R H 0.358352 0.442878 0.883495 0.109 Uiso 0.127(5) 1 calc R U P S 6
Cl2R Cl 0.3545(13) 0.4175(8) 0.8017(6) 0.098(5) Uiso 0.127(5) 1 d D U P S 6
Cl3R Cl 0.4981(19) 0.3569(11) 0.8878(9) 0.117(7) Uiso 0.127(5) 1 d D U P S 6
Cl4R Cl 0.455(2) 0.5156(14) 0.8384(12) 0.144(11) Uiso 0.127(5) 1 d D U P S 6
Cl3G Cl 0.3973(16) 0.5197(7) 0.8961(7) 0.198(7) Uani 0.199(5) 1 d D U P I 4
Cl4S Cl 0.3720(16) 0.3727(9) 0.7317(10) 0.112(8) Uani 0.077(3) 1 d D U P T 4
Cl3S Cl 0.2565(13) 0.2587(11) 0.7564(6) 0.084(6) Uani 0.077(3) 1 d D U P T 4
Cl2S Cl 0.192(2) 0.3993(15) 0.7832(15) 0.119(9) Uani 0.077(3) 1 d D U P T 4
C1S C 0.256(3) 0.3521(17) 0.739(2) 0.112(18) Uani 0.077(3) 1 d D U P T 4
H1S H 0.219891 0.374774 0.702327 0.135 Uiso 0.077(3) 1 calc R U P T 4


_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
Zn1 O19 1.9500(18) . ?
Zn1 O20 2.1715(17) . ?
Zn1 N115 2.179(2) . ?
Zn1 N135 2.046(2) . ?
Zn1 N155 2.039(2) . ?
B2 H2 1.10(3) . ?
B2 N111 1.535(4) . ?
B2 N131 1.551(4) . ?
B2 N151 1.553(4) . ?
Zn3 O39 2.1392(18) . ?
Zn3 O40 1.9574(18) . ?
Zn3 N55 2.033(2) . ?
Zn3 N75 2.163(2) . ?
Zn3 N95 2.042(2) . ?
B4 H4 1.09(3) . ?
B4 N51 1.552(4) . ?
B4 N71 1.558(4) . ?
B4 N91 1.543(4) . ?
S5 C6 1.723(3) . ?
S5 C26 1.725(3) . ?
C6 C7 1.375(4) . ?
C6 C8 1.441(3) . ?
C7 H7 0.9500 . ?
C7 C27 1.408(4) . ?
C8 S9 1.728(3) . ?
C8 C12 1.377(4) . ?
S9 C10 1.738(3) . ?
C10 C11 1.386(4) . ?
C10 C13 1.442(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(3) . ?
C15 C16 1.452(3) . ?
C15 C21 1.530(3) . ?
C16 C17 1.474(3) . ?
C16 O20 1.273(3) . ?
C17 C18 1.394(3) . ?
C17 O19 1.299(3) . ?
C18 H18 0.9500 . ?
C21 C22 1.536(3) . ?
C21 C23 1.545(4) . ?
C21 C24 1.531(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.375(4) . ?
C26 C28 1.437(4) . ?
C27 H27 0.9500 . ?
C28 S29 1.725(3) . ?
C28 C32 1.378(4) . ?
S29 C30 1.734(3) . ?
C30 C31 1.380(4) . ?
C30 C33 1.444(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.437(3) . ?
C33 C38 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(4) . ?
C35 C36 1.451(4) . ?
C35 C41 1.527(3) . ?
C36 C37 1.477(3) . ?
C36 O39 1.262(3) . ?
C37 C38 1.389(4) . ?
C37 O40 1.296(3) . ?
C38 H38 0.9500 . ?
C41 C42 1.538(4) . ?
C41 C43 1.537(4) . ?
C41 C44 1.533(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N51 C52 1.342(4) . ?
N51 N55 1.368(3) . ?
C52 C53 1.380(4) . ?
C52 C56 1.498(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(4) . ?
C54 N55 1.335(3) . ?
C54 C57 1.474(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.391(4) . ?
C57 C62 1.397(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.399(4) . ?
C60 C61 1.389(4) . ?
C60 C63 1.522(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(4) . ?
C62 H62 0.9500 . ?
C63 H63 1.0000 . ?
C63 C64 1.517(4) . ?
C63 C65 1.517(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N71 C72 1.356(3) . ?
N71 N75 1.371(3) . ?
C72 C73 1.378(4) . ?
C72 C76 1.496(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.402(4) . ?
C74 N75 1.343(3) . ?
C74 C77 1.482(4) . ?
C74 C77A 1.481(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.392(5) . ?
C77 C82 1.382(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.397(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.374(6) . ?
C80 C81 1.408(5) . ?
C80 C83 1.521(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.396(5) . ?
C82 H82 0.9500 . ?
C83 H83 1.0000 . ?
C83 C84 1.531(8) . ?
C83 C85 1.541(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C77A C82A 1.3900 . ?
C77A C78A 1.3900 . ?
C82A H82A 0.9500 . ?
C82A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C81A C80A 1.3900 . ?
C80A C79A 1.3900 . ?
C80A C83A 1.518(15) . ?
C79A H79A 0.9500 . ?
C79A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
C83A H83A 1.0000 . ?
C83A C84A 1.500(16) . ?
C83A C85A 1.522(17) . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
N91 C92 1.357(3) . ?
N91 N95 1.378(3) . ?
C92 C93 1.378(5) . ?
C92 C96 1.491(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.396(4) . ?
C94 N95 1.342(4) . ?
C94 C97 1.469(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.394(4) . ?
C97 C102 1.396(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.382(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.406(6) . ?
C100 C101 1.394(6) . ?
C100 C103 1.531(15) . ?
C100 C203 1.517(15) . ?
C101 H101 0.9500 . ?
C101 C102 1.387(5) . ?
C102 H102 0.9500 . ?
C103 H103 1.0000 . ?
C103 C104 1.544(16) . ?
C103 C105 1.522(17) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C203 H203 1.0000 . ?
C203 C204 1.517(16) . ?
C203 C205 1.506(15) . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
N111 C112 1.356(3) . ?
N111 N115 1.379(3) . ?
C112 C113 1.378(4) . ?
C112 C116 1.492(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.408(4) . ?
C114 N115 1.337(3) . ?
C114 C117 1.482(8) . ?
C114 C177 1.466(18) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 C118 1.395(5) . ?
C117 C122 1.397(6) . ?
C118 H118 0.9500 . ?
C118 C119 1.395(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.397(7) . ?
C120 C121 1.386(7) . ?
C120 C123 1.518(7) . ?
C121 H121 0.9500 . ?
C121 C122 1.387(7) . ?
C122 H122 0.9500 . ?
C123 H123 1.0000 . ?
C123 C124 1.538(7) . ?
C123 C125 1.523(9) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C177 C178 1.3900 . ?
C177 C182 1.3900 . ?
C178 H178 0.9500 . ?
C178 C179 1.3900 . ?
C179 H179 0.9500 . ?
C179 C180 1.3900 . ?
C180 C181 1.3900 . ?
C180 C183 1.521(16) . ?
C181 H181 0.9500 . ?
C181 C182 1.3900 . ?
C182 H182 0.9500 . ?
C183 H183 1.0000 . ?
C183 C184 1.524(16) . ?
C183 C185 1.533(18) . ?
C184 H18A 0.9800 . ?
C184 H18B 0.9800 . ?
C184 H18C 0.9800 . ?
C185 H18D 0.9800 . ?
C185 H18E 0.9800 . ?
C185 H18F 0.9800 . ?
N131 C132 1.351(3) . ?
N131 N135 1.377(3) . ?
C132 C133 1.384(4) . ?
C132 C136 1.500(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.401(4) . ?
C134 N135 1.344(3) . ?
C134 C137 1.471(4) . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 C138 1.402(4) . ?
C137 C142 1.392(4) . ?
C138 H138 0.9500 . ?
C138 C139 1.389(4) . ?
C139 H139 0.9500 . ?
C139 C140 1.393(4) . ?
C140 C141 1.388(4) . ?
C140 C143 1.520(4) . ?
C141 H141 0.9500 . ?
C141 C142 1.388(4) . ?
C142 H142 0.9500 . ?
C143 H143 1.0000 . ?
C143 C144 1.515(5) . ?
C143 C145 1.527(5) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 H14D 0.9800 . ?
C145 H14E 0.9800 . ?
C145 H14F 0.9800 . ?
N151 C152 1.345(3) . ?
N151 N155 1.376(3) . ?
C152 C153 1.381(4) . ?
C152 C156 1.499(4) . ?
C153 H153 0.9500 . ?
C153 C154 1.406(4) . ?
C154 N155 1.335(3) . ?
C154 C157 1.477(3) . ?
C156 H15A 0.9800 . ?
C156 H15B 0.9800 . ?
C156 H15C 0.9800 . ?
C157 C158 1.388(4) . ?
C157 C162 1.399(4) . ?
C158 H158 0.9500 . ?
C158 C159 1.388(4) . ?
C159 H159 0.9500 . ?
C159 C160 1.392(4) . ?
C160 C161 1.401(4) . ?
C160 C163 1.522(4) . ?
C161 H161 0.9500 . ?
C161 C162 1.388(4) . ?
C162 H162 0.9500 . ?
C163 H16A 1.0000 . ?
C163 H163 1.0000 . ?
C163 C214 1.499(12) . ?
C163 C215 1.526(9) . ?
C163 C164 1.536(15) . ?
C163 C165 1.548(12) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C164 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C165 H16G 0.9800 . ?
C1A H1A 1.0000 . ?
C1A Cl2A 1.760(4) . ?
C1A Cl3A 1.758(4) . ?
C1A Cl4A 1.755(3) . ?
C1B H1B 1.0000 . ?
C1B Cl2B 1.755(4) . ?
C1B Cl3B 1.755(4) . ?
C1B Cl4B 1.759(4) . ?
C1C H1C 1.0000 . ?
C1C Cl2C 1.736(7) . ?
C1C Cl3C 1.751(7) . ?
C1C Cl4C 1.708(6) . ?
C1D H1D 1.0000 . ?
C1D Cl2D 1.772(10) . ?
C1D Cl3D 1.715(12) . ?
C1D Cl4D 1.754(11) . ?
C1E H1E 1.0000 . ?
C1E Cl2E 1.743(5) . ?
C1E Cl3E 1.752(5) . ?
C1E Cl4E 1.745(5) . ?
C1F H1F 1.0000 . ?
C1F Cl2F 1.746(5) . ?
C1F Cl3F 1.742(5) . ?
C1F Cl4F 1.750(5) . ?
C1G H1G 1.0000 . ?
C1G Cl2G 1.748(5) . ?
C1G Cl4G 1.746(5) . ?
C1G Cl3G 1.750(5) . ?
C1H H1H 1.0000 . ?
C1H Cl2H 1.752(5) . ?
C1H Cl3H 1.752(5) . ?
C1H Cl4H 1.749(5) . ?
C1I H1I 1.0000 . ?
C1I Cl2I 1.750(5) . ?
C1I Cl3I 1.749(5) . ?
C1I Cl4I 1.748(5) . ?
C1K H1K 1.0000 . ?
C1K Cl2K 1.748(5) . ?
C1K Cl3K 1.748(5) . ?
C1K Cl4K 1.748(5) . ?
C1L H1L 1.0000 . ?
C1L Cl2L 1.754(5) . ?
C1L Cl3L 1.750(5) . ?
C1L Cl4L 1.756(5) . ?
C1M H1M 1.0000 . ?
C1M Cl2M 1.799(12) . ?
C1M Cl3M 1.740(13) . ?
C1M Cl4M 1.799(14) . ?
C1N H1N 1.0000 . ?
C1N Cl2N 1.73(2) . ?
C1N Cl3N 1.75(2) . ?
C1N Cl4N 1.80(2) . ?
C1O H1O 1.0000 . ?
C1O Cl2O 1.75(2) . ?
C1O Cl3O 1.74(2) . ?
C1O Cl4O 1.74(2) . ?
C1P H1P 1.0000 . ?
C1P Cl2P 1.778(19) . ?
C1P Cl3P 1.761(19) . ?
C1P Cl4P 1.737(18) . ?
C1Q H1Q 1.0000 . ?
C1Q Cl2Q 1.750(5) . ?
C1Q Cl3Q 1.751(5) . ?
C1Q Cl4Q 1.750(5) . ?
C1R H1R 1.0000 . ?
C1R Cl2R 1.756(19) . ?
C1R Cl3R 1.738(19) . ?
C1R Cl4R 1.745(19) . ?
Cl4S C1S 1.75(2) . ?
Cl3S C1S 1.75(2) . ?
Cl2S C1S 1.75(2) . ?
C1S H1S 1.0000 . ?

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
O19 Zn1 O20 79.55(7) . . ?
O19 Zn1 N115 94.87(8) . . ?
O19 Zn1 N135 131.32(8) . . ?
O19 Zn1 N155 132.36(8) . . ?
O20 Zn1 N115 173.75(7) . . ?
N135 Zn1 O20 94.30(7) . . ?
N135 Zn1 N115 91.52(8) . . ?
N155 Zn1 O20 95.27(8) . . ?
N155 Zn1 N115 86.39(8) . . ?
N155 Zn1 N135 96.15(9) . . ?
N111 B2 H2 109.9(16) . . ?
N111 B2 N131 109.5(2) . . ?
N111 B2 N151 108.7(2) . . ?
N131 B2 H2 108.9(15) . . ?
N131 B2 N151 109.5(2) . . ?
N151 B2 H2 110.3(16) . . ?
O39 Zn3 N75 172.22(8) . . ?
O40 Zn3 O39 80.13(7) . . ?
O40 Zn3 N55 128.53(8) . . ?
O40 Zn3 N75 94.73(8) . . ?
O40 Zn3 N95 133.85(9) . . ?
N55 Zn3 O39 95.94(8) . . ?
N55 Zn3 N75 91.83(9) . . ?
N55 Zn3 N95 97.61(9) . . ?
N95 Zn3 O39 95.83(8) . . ?
N95 Zn3 N75 83.47(9) . . ?
N51 B4 H4 111.5(17) . . ?
N51 B4 N71 107.4(2) . . ?
N71 B4 H4 111.0(17) . . ?
N91 B4 H4 107.6(17) . . ?
N91 B4 N51 110.0(2) . . ?
N91 B4 N71 109.4(2) . . ?
C6 S5 C26 92.04(13) . . ?
C7 C6 S5 111.08(19) . . ?
C7 C6 C8 129.3(2) . . ?
C8 C6 S5 119.5(2) . . ?
C6 C7 H7 123.5 . . ?
C6 C7 C27 112.9(2) . . ?
C27 C7 H7 123.5 . . ?
C6 C8 S9 121.9(2) . . ?
C12 C8 C6 127.6(2) . . ?
C12 C8 S9 110.48(19) . . ?
C8 S9 C10 92.62(12) . . ?
C11 C10 S9 109.56(19) . . ?
C11 C10 C13 128.1(2) . . ?
C13 C10 S9 122.22(19) . . ?
C10 C11 H11 123.1 . . ?
C10 C11 C12 113.9(2) . . ?
C12 C11 H11 123.1 . . ?
C8 C12 C11 113.4(2) . . ?
C8 C12 H12 123.3 . . ?
C11 C12 H12 123.3 . . ?
C14 C13 C10 120.4(2) . . ?
C18 C13 C10 119.9(2) . . ?
C18 C13 C14 119.6(2) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 C13 124.0(2) . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C16 116.8(2) . . ?
C14 C15 C21 123.4(2) . . ?
C16 C15 C21 119.8(2) . . ?
C15 C16 C17 119.4(2) . . ?
O20 C16 C15 124.0(2) . . ?
O20 C16 C17 116.6(2) . . ?
C18 C17 C16 120.1(2) . . ?
O19 C17 C16 117.3(2) . . ?
O19 C17 C18 122.6(2) . . ?
C13 C18 C17 119.7(2) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 O19 Zn1 115.00(15) . . ?
C16 O20 Zn1 109.55(15) . . ?
C15 C21 C22 111.4(2) . . ?
C15 C21 C23 109.4(2) . . ?
C15 C21 C24 110.1(2) . . ?
C22 C21 C23 108.1(2) . . ?
C24 C21 C22 108.5(2) . . ?
C24 C21 C23 109.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 S5 110.9(2) . . ?
C27 C26 C28 129.6(3) . . ?
C28 C26 S5 119.5(2) . . ?
C7 C27 H27 123.5 . . ?
C26 C27 C7 113.0(2) . . ?
C26 C27 H27 123.5 . . ?
C26 C28 S29 120.3(2) . . ?
C32 C28 C26 129.1(3) . . ?
C32 C28 S29 110.5(2) . . ?
C28 S29 C30 92.43(13) . . ?
C31 C30 S29 110.34(19) . . ?
C31 C30 C33 129.5(2) . . ?
C33 C30 S29 119.9(2) . . ?
C30 C31 H31 123.4 . . ?
C30 C31 C32 113.2(2) . . ?
C32 C31 H31 123.4 . . ?
C28 C32 C31 113.5(3) . . ?
C28 C32 H32 123.2 . . ?
C31 C32 H32 123.2 . . ?
C34 C33 C30 119.6(2) . . ?
C38 C33 C30 120.6(2) . . ?
C38 C33 C34 119.7(2) . . ?
C33 C34 H34 118.3 . . ?
C35 C34 C33 123.4(2) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 C36 117.2(2) . . ?
C34 C35 C41 123.2(2) . . ?
C36 C35 C41 119.6(2) . . ?
C35 C36 C37 119.3(2) . . ?
O39 C36 C35 124.1(2) . . ?
O39 C36 C37 116.6(2) . . ?
C38 C37 C36 119.8(2) . . ?
O40 C37 C36 117.5(2) . . ?
O40 C37 C38 122.7(2) . . ?
C33 C38 C37 120.4(2) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C36 O39 Zn3 110.47(15) . . ?
C37 O40 Zn3 114.40(15) . . ?
C35 C41 C42 109.6(2) . . ?
C35 C41 C43 109.4(2) . . ?
C35 C41 C44 112.1(2) . . ?
C43 C41 C42 109.6(2) . . ?
C44 C41 C42 108.1(2) . . ?
C44 C41 C43 108.0(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 N51 B4 131.5(2) . . ?
C52 N51 N55 109.7(2) . . ?
N55 N51 B4 118.7(2) . . ?
N51 C52 C53 108.1(2) . . ?
N51 C52 C56 122.2(3) . . ?
C53 C52 C56 129.7(3) . . ?
C52 C53 H53 127.2 . . ?
C52 C53 C54 105.6(2) . . ?
C54 C53 H53 127.2 . . ?
C53 C54 C57 128.8(2) . . ?
N55 C54 C53 109.4(2) . . ?
N55 C54 C57 121.7(2) . . ?
N51 N55 Zn3 115.17(16) . . ?
C54 N55 Zn3 136.49(17) . . ?
C54 N55 N51 107.1(2) . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C54 119.9(2) . . ?
C58 C57 C62 119.2(2) . . ?
C62 C57 C54 120.8(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.3(2) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1(2) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C63 120.8(2) . . ?
C61 C60 C59 118.0(2) . . ?
C61 C60 C63 121.1(2) . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.5(3) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 H62 120.1 . . ?
C61 C62 C57 119.9(2) . . ?
C61 C62 H62 120.1 . . ?
C60 C63 H63 107.8 . . ?
C64 C63 C60 113.0(2) . . ?
C64 C63 H63 107.8 . . ?
C64 C63 C65 110.2(3) . . ?
C65 C63 C60 110.1(2) . . ?
C65 C63 H63 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C72 N71 B4 129.3(2) . . ?
C72 N71 N75 110.0(2) . . ?
N75 N71 B4 120.6(2) . . ?
N71 C72 C73 107.6(2) . . ?
N71 C72 C76 122.5(3) . . ?
C73 C72 C76 129.9(3) . . ?
C72 C73 H73 127.0 . . ?
C72 C73 C74 106.1(2) . . ?
C74 C73 H73 127.0 . . ?
C73 C74 C77 127.9(4) . . ?
C73 C74 C77A 131.6(19) . . ?
N75 C74 C73 109.5(2) . . ?
N75 C74 C77 122.6(4) . . ?
N75 C74 C77A 118.9(19) . . ?
N71 N75 Zn3 109.66(15) . . ?
C74 N75 Zn3 137.90(18) . . ?
C74 N75 N71 106.7(2) . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C74 120.2(6) . . ?
C82 C77 C74 122.3(6) . . ?
C82 C77 C78 117.5(3) . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.9(4) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 118.8 . . ?
C80 C79 C78 122.4(4) . . ?
C80 C79 H79 118.8 . . ?
C79 C80 C81 116.4(3) . . ?
C79 C80 C83 119.0(4) . . ?
C81 C80 C83 124.6(5) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 C80 121.6(4) . . ?
C82 C81 H81 119.2 . . ?
C77 C82 C81 121.2(3) . . ?
C77 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C80 C83 H83 107.4 . . ?
C80 C83 C84 114.2(4) . . ?
C80 C83 C85 110.2(5) . . ?
C84 C83 H83 107.4 . . ?
C84 C83 C85 109.9(5) . . ?
C85 C83 H83 107.4 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82A C77A C74 121(3) . . ?
C82A C77A C78A 120.0 . . ?
C78A C77A C74 119(3) . . ?
C77A C82A H82A 120.0 . . ?
C81A C82A C77A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C82A C81A C80A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C81A C80A C83A 117(2) . . ?
C79A C80A C81A 120.0 . . ?
C79A C80A C83A 123(2) . . ?
C80A C79A H79A 120.0 . . ?
C78A C79A C80A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C80A C83A H83A 108.9 . . ?
C80A C83A C85A 109.7(19) . . ?
C84A C83A C80A 109.8(14) . . ?
C84A C83A H83A 108.9 . . ?
C84A C83A C85A 110.5(15) . . ?
C85A C83A H83A 108.9 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C83A C85A H85D 109.5 . . ?
C83A C85A H85E 109.5 . . ?
C83A C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C92 N91 B4 130.3(3) . . ?
C92 N91 N95 108.8(2) . . ?
N95 N91 B4 120.9(2) . . ?
N91 C92 C93 108.1(3) . . ?
N91 C92 C96 123.2(3) . . ?
C93 C92 C96 128.6(3) . . ?
C92 C93 H93 126.8 . . ?
C92 C93 C94 106.4(2) . . ?
C94 C93 H93 126.8 . . ?
C93 C94 C97 129.8(3) . . ?
N95 C94 C93 109.0(3) . . ?
N95 C94 C97 121.1(3) . . ?
N91 N95 Zn3 113.35(17) . . ?
C94 N95 Zn3 138.8(2) . . ?
C94 N95 N91 107.6(2) . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C94 120.3(3) . . ?
C98 C97 C102 117.8(3) . . ?
C102 C97 C94 121.9(3) . . ?
C97 C98 H98 119.6 . . ?
C99 C98 C97 120.7(4) . . ?
C99 C98 H98 119.6 . . ?
C98 C99 H99 119.1 . . ?
C98 C99 C100 121.9(3) . . ?
C100 C99 H99 119.1 . . ?
C99 C100 C103 125.3(9) . . ?
C99 C100 C203 116.4(9) . . ?
C101 C100 C99 116.9(4) . . ?
C101 C100 C103 117.7(9) . . ?
C101 C100 C203 126.6(9) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 C100 121.3(4) . . ?
C102 C101 H101 119.3 . . ?
C97 C102 H102 119.3 . . ?
C101 C102 C97 121.3(3) . . ?
C101 C102 H102 119.3 . . ?
C100 C103 H103 106.8 . . ?
C100 C103 C104 106.5(10) . . ?
C104 C103 H103 106.8 . . ?
C105 C103 C100 119.0(14) . . ?
C105 C103 H103 106.8 . . ?
C105 C103 C104 110.4(14) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C100 C203 H203 105.2 . . ?
C204 C203 C100 112.0(13) . . ?
C204 C203 H203 105.2 . . ?
C205 C203 C100 108.8(10) . . ?
C205 C203 H203 105.2 . . ?
C205 C203 C204 119.2(14) . . ?
C203 C204 H20A 109.5 . . ?
C203 C204 H20B 109.5 . . ?
C203 C204 H20C 109.5 . . ?
H20A C204 H20B 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C203 C205 H20D 109.5 . . ?
C203 C205 H20E 109.5 . . ?
C203 C205 H20F 109.5 . . ?
H20D C205 H20E 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C112 N111 B2 129.7(2) . . ?
C112 N111 N115 110.0(2) . . ?
N115 N111 B2 120.19(19) . . ?
N111 C112 C113 107.7(2) . . ?
N111 C112 C116 122.6(2) . . ?
C113 C112 C116 129.6(2) . . ?
C112 C113 H113 127.1 . . ?
C112 C113 C114 105.9(2) . . ?
C114 C113 H113 127.1 . . ?
C113 C114 C117 126.1(6) . . ?
C113 C114 C177 129.6(16) . . ?
N115 C114 C113 109.9(2) . . ?
N115 C114 C117 123.9(6) . . ?
N115 C114 C177 119.8(15) . . ?
N111 N115 Zn1 110.32(15) . . ?
C114 N115 Zn1 141.03(17) . . ?
C114 N115 N111 106.5(2) . . ?
C112 C116 H11A 109.5 . . ?
C112 C116 H11B 109.5 . . ?
C112 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C118 C117 C114 120.9(7) . . ?
C118 C117 C122 118.1(4) . . ?
C122 C117 C114 121.0(8) . . ?
C117 C118 H118 119.6 . . ?
C119 C118 C117 120.9(3) . . ?
C119 C118 H118 119.6 . . ?
C118 C119 H119 119.5 . . ?
C118 C119 C120 120.9(4) . . ?
C120 C119 H119 119.5 . . ?
C119 C120 C123 121.3(6) . . ?
C121 C120 C119 117.7(4) . . ?
C121 C120 C123 121.0(6) . . ?
C120 C121 H121 119.0 . . ?
C120 C121 C122 122.0(5) . . ?
C122 C121 H121 119.0 . . ?
C117 C122 H122 119.8 . . ?
C121 C122 C117 120.5(5) . . ?
C121 C122 H122 119.8 . . ?
C120 C123 H123 107.2 . . ?
C120 C123 C124 110.7(5) . . ?
C120 C123 C125 113.1(10) . . ?
C124 C123 H123 107.2 . . ?
C125 C123 H123 107.2 . . ?
C125 C123 C124 111.0(10) . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C123 C125 H12D 109.5 . . ?
C123 C125 H12E 109.5 . . ?
C123 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C178 C177 C114 118.0(19) . . ?
C178 C177 C182 120.0 . . ?
C182 C177 C114 122.0(19) . . ?
C177 C178 H178 120.0 . . ?
C177 C178 C179 120.0 . . ?
C179 C178 H178 120.0 . . ?
C178 C179 H179 120.0 . . ?
C180 C179 C178 120.0 . . ?
C180 C179 H179 120.0 . . ?
C179 C180 C181 120.0 . . ?
C179 C180 C183 118.7(14) . . ?
C181 C180 C183 121.2(14) . . ?
C180 C181 H181 120.0 . . ?
C180 C181 C182 120.0 . . ?
C182 C181 H181 120.0 . . ?
C177 C182 H182 120.0 . . ?
C181 C182 C177 120.0 . . ?
C181 C182 H182 120.0 . . ?
C180 C183 H183 106.8 . . ?
C180 C183 C184 116.5(16) . . ?
C180 C183 C185 109(3) . . ?
C184 C183 H183 106.8 . . ?
C184 C183 C185 110(2) . . ?
C185 C183 H183 106.8 . . ?
C183 C184 H18A 109.5 . . ?
C183 C184 H18B 109.5 . . ?
C183 C184 H18C 109.5 . . ?
H18A C184 H18B 109.5 . . ?
H18A C184 H18C 109.5 . . ?
H18B C184 H18C 109.5 . . ?
C183 C185 H18D 109.5 . . ?
C183 C185 H18E 109.5 . . ?
C183 C185 H18F 109.5 . . ?
H18D C185 H18E 109.5 . . ?
H18D C185 H18F 109.5 . . ?
H18E C185 H18F 109.5 . . ?
C132 N131 B2 130.0(2) . . ?
C132 N131 N135 109.8(2) . . ?
N135 N131 B2 120.3(2) . . ?
N131 C132 C133 107.9(2) . . ?
N131 C132 C136 123.2(2) . . ?
C133 C132 C136 128.9(3) . . ?
C132 C133 H133 127.0 . . ?
C132 C133 C134 106.0(2) . . ?
C134 C133 H133 127.0 . . ?
C133 C134 C137 127.9(2) . . ?
N135 C134 C133 109.5(2) . . ?
N135 C134 C137 122.6(2) . . ?
N131 N135 Zn1 112.90(16) . . ?
C134 N135 Zn1 138.01(17) . . ?
C134 N135 N131 106.9(2) . . ?
C132 C136 H13A 109.5 . . ?
C132 C136 H13B 109.5 . . ?
C132 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C138 C137 C134 119.6(2) . . ?
C142 C137 C134 122.2(2) . . ?
C142 C137 C138 118.2(3) . . ?
C137 C138 H138 119.9 . . ?
C139 C138 C137 120.2(3) . . ?
C139 C138 H138 119.9 . . ?
C138 C139 H139 119.2 . . ?
C138 C139 C140 121.7(3) . . ?
C140 C139 H139 119.2 . . ?
C139 C140 C143 119.4(3) . . ?
C141 C140 C139 117.6(3) . . ?
C141 C140 C143 123.0(3) . . ?
C140 C141 H141 119.2 . . ?
C142 C141 C140 121.6(3) . . ?
C142 C141 H141 119.2 . . ?
C137 C142 H142 119.6 . . ?
C141 C142 C137 120.7(3) . . ?
C141 C142 H142 119.6 . . ?
C140 C143 H143 107.3 . . ?
C140 C143 C145 110.4(3) . . ?
C144 C143 C140 113.6(3) . . ?
C144 C143 H143 107.3 . . ?
C144 C143 C145 110.7(3) . . ?
C145 C143 H143 107.3 . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C143 C145 H14D 109.5 . . ?
C143 C145 H14E 109.5 . . ?
C143 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C152 N151 B2 129.6(2) . . ?
C152 N151 N155 109.8(2) . . ?
N155 N151 B2 120.6(2) . . ?
N151 C152 C153 108.0(2) . . ?
N151 C152 C156 122.8(3) . . ?
C153 C152 C156 129.2(3) . . ?
C152 C153 H153 127.1 . . ?
C152 C153 C154 105.7(2) . . ?
C154 C153 H153 127.1 . . ?
C153 C154 C157 128.0(2) . . ?
N155 C154 C153 109.4(2) . . ?
N155 C154 C157 122.6(2) . . ?
N151 N155 Zn1 113.71(16) . . ?
C154 N155 Zn1 139.21(17) . . ?
C154 N155 N151 107.0(2) . . ?
C152 C156 H15A 109.5 . . ?
C152 C156 H15B 109.5 . . ?
C152 C156 H15C 109.5 . . ?
H15A C156 H15B 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
C158 C157 C154 120.2(2) . . ?
C158 C157 C162 118.3(2) . . ?
C162 C157 C154 121.5(2) . . ?
C157 C158 H158 119.5 . . ?
C157 C158 C159 121.0(3) . . ?
C159 C158 H158 119.5 . . ?
C158 C159 H159 119.4 . . ?
C158 C159 C160 121.1(3) . . ?
C160 C159 H159 119.4 . . ?
C159 C160 C161 117.9(2) . . ?
C159 C160 C163 120.0(2) . . ?
C161 C160 C163 122.1(3) . . ?
C160 C161 H161 119.5 . . ?
C162 C161 C160 121.0(2) . . ?
C162 C161 H161 119.5 . . ?
C157 C162 H162 119.7 . . ?
C161 C162 C157 120.6(2) . . ?
C161 C162 H162 119.7 . . ?
C160 C163 H16A 110.4 . . ?
C160 C163 H163 105.9 . . ?
C160 C163 C215 111.8(5) . . ?
C160 C163 C164 108.7(18) . . ?
C160 C163 C165 110.6(6) . . ?
C214 C163 C160 113.7(13) . . ?
C214 C163 H163 105.9 . . ?
C214 C163 C215 113.0(9) . . ?
C215 C163 H163 105.9 . . ?
C164 C163 H16A 110.4 . . ?
C164 C163 C165 106.4(13) . . ?
C165 C163 H16A 110.4 . . ?
C163 C214 H21A 109.5 . . ?
C163 C214 H21B 109.5 . . ?
C163 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C163 C215 H21D 109.5 . . ?
C163 C215 H21E 109.5 . . ?
C163 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C163 C164 H16B 109.5 . . ?
C163 C164 H16C 109.5 . . ?
C163 C164 H16D 109.5 . . ?
H16B C164 H16C 109.5 . . ?
H16B C164 H16D 109.5 . . ?
H16C C164 H16D 109.5 . . ?
C163 C165 H16E 109.5 . . ?
C163 C165 H16F 109.5 . . ?
C163 C165 H16G 109.5 . . ?
H16E C165 H16F 109.5 . . ?
H16E C165 H16G 109.5 . . ?
H16F C165 H16G 109.5 . . ?
Cl2A C1A H1A 108.5 . . ?
Cl3A C1A H1A 108.5 . . ?
Cl3A C1A Cl2A 110.63(19) . . ?
Cl4A C1A H1A 108.5 . . ?
Cl4A C1A Cl2A 109.85(19) . . ?
Cl4A C1A Cl3A 110.8(2) . . ?
Cl2B C1B H1B 107.8 . . ?
Cl2B C1B Cl4B 111.1(2) . . ?
Cl3B C1B H1B 107.8 . . ?
Cl3B C1B Cl2B 110.5(2) . . ?
Cl3B C1B Cl4B 111.6(2) . . ?
Cl4B C1B H1B 107.8 . . ?
Cl2C C1C H1C 108.3 . . ?
Cl2C C1C Cl3C 109.2(3) . . ?
Cl3C C1C H1C 108.3 . . ?
Cl4C C1C H1C 108.3 . . ?
Cl4C C1C Cl2C 111.8(4) . . ?
Cl4C C1C Cl3C 110.8(5) . . ?
Cl2D C1D H1D 107.8 . . ?
Cl3D C1D H1D 107.8 . . ?
Cl3D C1D Cl2D 110.5(7) . . ?
Cl3D C1D Cl4D 113.9(6) . . ?
Cl4D C1D H1D 107.8 . . ?
Cl4D C1D Cl2D 108.9(6) . . ?
Cl2E C1E H1E 109.0 . . ?
Cl2E C1E Cl3E 113.2(6) . . ?
Cl2E C1E Cl4E 109.7(6) . . ?
Cl3E C1E H1E 109.0 . . ?
Cl4E C1E H1E 109.0 . . ?
Cl4E C1E Cl3E 106.9(5) . . ?
Cl2F C1F H1F 109.2 . . ?
Cl2F C1F Cl4F 111.5(6) . . ?
Cl3F C1F H1F 109.2 . . ?
Cl3F C1F Cl2F 110.1(6) . . ?
Cl3F C1F Cl4F 107.6(5) . . ?
Cl4F C1F H1F 109.2 . . ?
Cl2G C1G H1G 107.2 . . ?
Cl2G C1G Cl3G 112.0(7) . . ?
Cl4G C1G H1G 107.2 . . ?
Cl4G C1G Cl2G 110.1(6) . . ?
Cl4G C1G Cl3G 112.8(6) . . ?
Cl3G C1G H1G 107.2 . . ?
Cl2H C1H H1H 108.1 . . ?
Cl3H C1H H1H 108.1 . . ?
Cl3H C1H Cl2H 111.0(5) . . ?
Cl4H C1H H1H 108.1 . . ?
Cl4H C1H Cl2H 111.0(6) . . ?
Cl4H C1H Cl3H 110.4(5) . . ?
Cl2I C1I H1I 107.3 . . ?
Cl3I C1I H1I 107.3 . . ?
Cl3I C1I Cl2I 113.8(6) . . ?
Cl3I C1I Cl4I 111.0(6) . . ?
Cl4I C1I H1I 107.3 . . ?
Cl4I C1I Cl2I 109.7(6) . . ?
Cl2K C1K H1K 107.4 . . ?
Cl2K C1K Cl3K 110.6(6) . . ?
Cl2K C1K Cl4K 110.7(6) . . ?
Cl3K C1K H1K 107.4 . . ?
Cl3K C1K Cl4K 113.2(6) . . ?
Cl4K C1K H1K 107.4 . . ?
Cl2L C1L H1L 110.2 . . ?
Cl2L C1L Cl4L 109.1(6) . . ?
Cl3L C1L H1L 110.2 . . ?
Cl3L C1L Cl2L 108.2(6) . . ?
Cl3L C1L Cl4L 109.0(6) . . ?
Cl4L C1L H1L 110.2 . . ?
Cl2M C1M H1M 109.3 . . ?
Cl3M C1M H1M 109.3 . . ?
Cl3M C1M Cl2M 108.3(8) . . ?
Cl3M C1M Cl4M 110.9(9) . . ?
Cl4M C1M H1M 109.3 . . ?
Cl4M C1M Cl2M 109.8(7) . . ?
Cl2N C1N H1N 108.5 . . ?
Cl2N C1N Cl3N 104.3(13) . . ?
Cl2N C1N Cl4N 109.5(14) . . ?
Cl3N C1N H1N 108.5 . . ?
Cl3N C1N Cl4N 117.2(15) . . ?
Cl4N C1N H1N 108.5 . . ?
C1N Cl4N C1N 180.0(18) 2_567 . ?
Cl2O C1O H1O 101.0 . . ?
Cl3O C1O H1O 101.0 . . ?
Cl3O C1O Cl2O 115.7(18) . . ?
Cl3O C1O Cl4O 127(2) . . ?
Cl4O C1O H1O 101.0 . . ?
Cl4O C1O Cl2O 106.3(16) . . ?
Cl2P C1P H1P 109.5 . . ?
Cl3P C1P H1P 109.5 . . ?
Cl3P C1P Cl2P 111.0(16) . . ?
Cl4P C1P H1P 109.5 . . ?
Cl4P C1P Cl2P 112.8(15) . . ?
Cl4P C1P Cl3P 104.2(14) . . ?
Cl2Q C1Q H1Q 108.0 . . ?
Cl2Q C1Q Cl3Q 112.0(6) . . ?
Cl2Q C1Q Cl4Q 109.1(6) . . ?
Cl3Q C1Q H1Q 108.0 . . ?
Cl4Q C1Q H1Q 108.0 . . ?
Cl4Q C1Q Cl3Q 111.7(6) . . ?
Cl2R C1R H1R 107.1 . . ?
Cl3R C1R H1R 107.1 . . ?
Cl3R C1R Cl2R 105.4(16) . . ?
Cl3R C1R Cl4R 114(2) . . ?
Cl4R C1R H1R 107.1 . . ?
Cl4R C1R Cl2R 115.3(19) . . ?
Cl4S C1S Cl3S 116(2) . . ?
Cl4S C1S H1S 105.9 . . ?
Cl3S C1S H1S 105.9 . . ?
Cl2S C1S Cl4S 108(2) . . ?
Cl2S C1S Cl3S 115(2) . . ?
Cl2S C1S H1S 105.9 . . ?

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
B2 N111 C112 C113 176.5(2) . . . . ?
B2 N111 C112 C116 -0.4(4) . . . . ?
B2 N111 N115 Zn1 17.1(3) . . . . ?
B2 N111 N115 C114 -175.9(2) . . . . ?
B2 N131 C132 C133 178.1(3) . . . . ?
B2 N131 C132 C136 -2.0(5) . . . . ?
B2 N131 N135 Zn1 15.4(3) . . . . ?
B2 N131 N135 C134 -178.3(2) . . . . ?
B2 N151 C152 C153 179.3(2) . . . . ?
B2 N151 C152 C156 -1.8(4) . . . . ?
B2 N151 N155 Zn1 2.9(3) . . . . ?
B2 N151 N155 C154 -179.7(2) . . . . ?
B4 N51 C52 C53 176.8(3) . . . . ?
B4 N51 C52 C56 -4.2(4) . . . . ?
B4 N51 N55 Zn3 13.1(3) . . . . ?
B4 N51 N55 C54 -177.3(2) . . . . ?
B4 N71 C72 C73 -179.1(3) . . . . ?
B4 N71 C72 C76 -0.8(4) . . . . ?
B4 N71 N75 Zn3 21.2(3) . . . . ?
B4 N71 N75 C74 179.6(2) . . . . ?
B4 N91 C92 C93 -177.4(3) . . . . ?
B4 N91 C92 C96 3.0(4) . . . . ?
B4 N91 N95 Zn3 -7.8(3) . . . . ?
B4 N91 N95 C94 176.9(2) . . . . ?
S5 C6 C7 C27 0.8(3) . . . . ?
S5 C6 C8 S9 169.93(15) . . . . ?
S5 C6 C8 C12 -7.8(4) . . . . ?
S5 C26 C27 C7 -0.8(3) . . . . ?
S5 C26 C28 S29 -160.49(16) . . . . ?
S5 C26 C28 C32 17.1(4) . . . . ?
C6 S5 C26 C27 1.1(2) . . . . ?
C6 S5 C26 C28 179.2(2) . . . . ?
C6 C7 C27 C26 0.0(4) . . . . ?
C6 C8 S9 C10 -178.6(2) . . . . ?
C6 C8 C12 C11 179.1(3) . . . . ?
C7 C6 C8 S9 -6.5(4) . . . . ?
C7 C6 C8 C12 175.8(3) . . . . ?
C8 C6 C7 C27 177.5(3) . . . . ?
C8 S9 C10 C11 -0.2(2) . . . . ?
C8 S9 C10 C13 176.8(2) . . . . ?
S9 C8 C12 C11 1.1(3) . . . . ?
S9 C10 C11 C12 0.9(3) . . . . ?
S9 C10 C13 C14 -12.6(4) . . . . ?
S9 C10 C13 C18 169.4(2) . . . . ?
C10 C11 C12 C8 -1.4(4) . . . . ?
C10 C13 C14 C15 178.5(3) . . . . ?
C10 C13 C18 C17 -178.9(2) . . . . ?
C11 C10 C13 C14 163.8(3) . . . . ?
C11 C10 C13 C18 -14.2(4) . . . . ?
C12 C8 S9 C10 -0.5(2) . . . . ?
C13 C10 C11 C12 -175.9(3) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C13 C14 C15 C21 178.8(2) . . . . ?
C14 C13 C18 C17 3.1(4) . . . . ?
C14 C15 C16 C17 6.5(3) . . . . ?
C14 C15 C16 O20 -172.8(2) . . . . ?
C14 C15 C21 C22 -4.6(4) . . . . ?
C14 C15 C21 C23 -124.0(3) . . . . ?
C14 C15 C21 C24 115.7(3) . . . . ?
C15 C16 C17 C18 -7.1(4) . . . . ?
C15 C16 C17 O19 175.3(2) . . . . ?
C15 C16 O20 Zn1 174.15(19) . . . . ?
C16 C15 C21 C22 175.6(2) . . . . ?
C16 C15 C21 C23 56.1(3) . . . . ?
C16 C15 C21 C24 -64.1(3) . . . . ?
C16 C17 C18 C13 2.1(4) . . . . ?
C16 C17 O19 Zn1 14.2(3) . . . . ?
C17 C16 O20 Zn1 -5.2(3) . . . . ?
C18 C13 C14 C15 -3.5(4) . . . . ?
C18 C17 O19 Zn1 -163.3(2) . . . . ?
O19 C17 C18 C13 179.6(2) . . . . ?
O20 C16 C17 C18 172.4(2) . . . . ?
O20 C16 C17 O19 -5.3(3) . . . . ?
C21 C15 C16 C17 -173.6(2) . . . . ?
C21 C15 C16 O20 7.0(4) . . . . ?
C26 S5 C6 C7 -1.1(2) . . . . ?
C26 S5 C6 C8 -178.1(2) . . . . ?
C26 C28 S29 C30 178.4(2) . . . . ?
C26 C28 C32 C31 -178.6(3) . . . . ?
C27 C26 C28 S29 17.2(4) . . . . ?
C27 C26 C28 C32 -165.2(3) . . . . ?
C28 C26 C27 C7 -178.7(3) . . . . ?
C28 S29 C30 C31 0.1(2) . . . . ?
C28 S29 C30 C33 -175.1(2) . . . . ?
S29 C28 C32 C31 -0.8(4) . . . . ?
S29 C30 C31 C32 -0.6(4) . . . . ?
S29 C30 C33 C34 -167.9(2) . . . . ?
S29 C30 C33 C38 14.2(4) . . . . ?
C30 C31 C32 C28 1.0(4) . . . . ?
C30 C33 C34 C35 179.5(3) . . . . ?
C30 C33 C38 C37 178.7(3) . . . . ?
C31 C30 C33 C34 17.9(5) . . . . ?
C31 C30 C33 C38 -160.0(3) . . . . ?
C32 C28 S29 C30 0.4(2) . . . . ?
C33 C30 C31 C32 174.0(3) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C33 C34 C35 C41 -177.8(2) . . . . ?
C34 C33 C38 C37 0.8(4) . . . . ?
C34 C35 C36 C37 2.8(4) . . . . ?
C34 C35 C36 O39 -176.9(2) . . . . ?
C34 C35 C41 C42 -123.3(3) . . . . ?
C34 C35 C41 C43 116.5(3) . . . . ?
C34 C35 C41 C44 -3.3(4) . . . . ?
C35 C36 C37 C38 -4.5(4) . . . . ?
C35 C36 C37 O40 176.5(2) . . . . ?
C35 C36 O39 Zn3 176.2(2) . . . . ?
C36 C35 C41 C42 58.2(3) . . . . ?
C36 C35 C41 C43 -62.0(3) . . . . ?
C36 C35 C41 C44 178.2(2) . . . . ?
C36 C37 C38 C33 2.6(4) . . . . ?
C36 C37 O40 Zn3 9.7(3) . . . . ?
C37 C36 O39 Zn3 -3.5(3) . . . . ?
C38 C33 C34 C35 -2.6(4) . . . . ?
C38 C37 O40 Zn3 -169.3(2) . . . . ?
O39 C36 C37 C38 175.2(2) . . . . ?
O39 C36 C37 O40 -3.8(4) . . . . ?
O40 C37 C38 C33 -178.4(3) . . . . ?
C41 C35 C36 C37 -178.7(2) . . . . ?
C41 C35 C36 O39 1.7(4) . . . . ?
N51 B4 N71 C72 101.3(3) . . . . ?
N51 B4 N71 N75 -75.4(3) . . . . ?
N51 B4 N91 C92 -119.1(3) . . . . ?
N51 B4 N91 N95 63.1(3) . . . . ?
N51 C52 C53 C54 0.0(3) . . . . ?
C52 N51 N55 Zn3 -169.72(17) . . . . ?
C52 N51 N55 C54 -0.1(3) . . . . ?
C52 C53 C54 N55 0.0(3) . . . . ?
C52 C53 C54 C57 -178.7(2) . . . . ?
C53 C54 N55 Zn3 166.38(19) . . . . ?
C53 C54 N55 N51 0.1(3) . . . . ?
C53 C54 C57 C58 -37.9(4) . . . . ?
C53 C54 C57 C62 140.1(3) . . . . ?
C54 C57 C58 C59 178.4(2) . . . . ?
C54 C57 C62 C61 -178.4(3) . . . . ?
N55 N51 C52 C53 0.1(3) . . . . ?
N55 N51 C52 C56 179.1(3) . . . . ?
N55 C54 C57 C58 143.6(2) . . . . ?
N55 C54 C57 C62 -38.4(4) . . . . ?
C56 C52 C53 C54 -178.9(3) . . . . ?
C57 C54 N55 Zn3 -14.9(4) . . . . ?
C57 C54 N55 N51 178.8(2) . . . . ?
C57 C58 C59 C60 0.1(4) . . . . ?
C58 C57 C62 C61 -0.4(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C58 C59 C60 C63 176.8(3) . . . . ?
C59 C60 C61 C62 0.4(4) . . . . ?
C59 C60 C63 C64 49.4(4) . . . . ?
C59 C60 C63 C65 -74.4(3) . . . . ?
C60 C61 C62 C57 0.0(5) . . . . ?
C61 C60 C63 C64 -133.5(3) . . . . ?
C61 C60 C63 C65 102.8(3) . . . . ?
C62 C57 C58 C59 0.3(4) . . . . ?
C63 C60 C61 C62 -176.9(3) . . . . ?
N71 B4 N51 C52 -123.6(3) . . . . ?
N71 B4 N51 N55 52.9(3) . . . . ?
N71 B4 N91 C92 123.2(3) . . . . ?
N71 B4 N91 N95 -54.6(3) . . . . ?
N71 C72 C73 C74 1.1(3) . . . . ?
C72 N71 N75 Zn3 -156.07(18) . . . . ?
C72 N71 N75 C74 2.4(3) . . . . ?
C72 C73 C74 N75 0.4(3) . . . . ?
C72 C73 C74 C77 -177.0(6) . . . . ?
C72 C73 C74 C77A 179(3) . . . . ?
C73 C74 N75 Zn3 147.3(2) . . . . ?
C73 C74 N75 N71 -1.7(3) . . . . ?
C73 C74 C77 C78 -35.8(10) . . . . ?
C73 C74 C77 C82 142.6(4) . . . . ?
C73 C74 C77A C82A 141.9(16) . . . . ?
C73 C74 C77A C78A -39(4) . . . . ?
C74 C77 C78 C79 179.8(7) . . . . ?
C74 C77 C82 C81 179.1(8) . . . . ?
C74 C77A C82A C81A 179(4) . . . . ?
C74 C77A C78A C79A -179(4) . . . . ?
N75 N71 C72 C73 -2.2(3) . . . . ?
N75 N71 C72 C76 176.1(2) . . . . ?
N75 C74 C77 C78 147.1(5) . . . . ?
N75 C74 C77 C82 -34.5(7) . . . . ?
N75 C74 C77A C82A -39(3) . . . . ?
N75 C74 C77A C78A 140(2) . . . . ?
C76 C72 C73 C74 -177.0(3) . . . . ?
C77 C74 N75 Zn3 -35.2(6) . . . . ?
C77 C74 N75 N71 175.8(5) . . . . ?
C77 C78 C79 C80 1.1(7) . . . . ?
C78 C77 C82 C81 -2.5(5) . . . . ?
C78 C79 C80 C81 -2.4(6) . . . . ?
C78 C79 C80 C83 177.9(4) . . . . ?
C79 C80 C81 C82 1.2(6) . . . . ?
C79 C80 C83 C84 172.2(4) . . . . ?
C79 C80 C83 C85 -63.6(6) . . . . ?
C80 C81 C82 C77 1.2(6) . . . . ?
C81 C80 C83 C84 -7.6(7) . . . . ?
C81 C80 C83 C85 116.6(6) . . . . ?
C82 C77 C78 C79 1.4(6) . . . . ?
C83 C80 C81 C82 -179.0(5) . . . . ?
C77A C74 N75 Zn3 -32(2) . . . . ?
C77A C74 N75 N71 179(2) . . . . ?
C77A C82A C81A C80A 0.0 . . . . ?
C82A C77A C78A C79A 0.0 . . . . ?
C82A C81A C80A C79A 0.0 . . . . ?
C82A C81A C80A C83A -176.9(18) . . . . ?
C81A C80A C79A C78A 0.0 . . . . ?
C81A C80A C83A C84A -108(2) . . . . ?
C81A C80A C83A C85A 131(2) . . . . ?
C80A C79A C78A C77A 0.0 . . . . ?
C79A C80A C83A C84A 75(2) . . . . ?
C79A C80A C83A C85A -46(2) . . . . ?
C78A C77A C82A C81A 0.0 . . . . ?
C83A C80A C79A C78A 176.7(19) . . . . ?
N91 B4 N51 C52 117.4(3) . . . . ?
N91 B4 N51 N55 -66.1(3) . . . . ?
N91 B4 N71 C72 -139.4(3) . . . . ?
N91 B4 N71 N75 43.9(3) . . . . ?
N91 C92 C93 C94 0.3(3) . . . . ?
C92 N91 N95 Zn3 174.02(17) . . . . ?
C92 N91 N95 C94 -1.3(3) . . . . ?
C92 C93 C94 N95 -1.1(3) . . . . ?
C92 C93 C94 C97 176.5(3) . . . . ?
C93 C94 N95 Zn3 -172.0(2) . . . . ?
C93 C94 N95 N91 1.5(3) . . . . ?
C93 C94 C97 C98 28.7(4) . . . . ?
C93 C94 C97 C102 -151.2(3) . . . . ?
C94 C97 C98 C99 179.6(3) . . . . ?
C94 C97 C102 C101 -178.5(3) . . . . ?
N95 N91 C92 C93 0.6(3) . . . . ?
N95 N91 C92 C96 -179.0(2) . . . . ?
N95 C94 C97 C98 -154.0(3) . . . . ?
N95 C94 C97 C102 26.1(4) . . . . ?
C96 C92 C93 C94 179.9(3) . . . . ?
C97 C94 N95 Zn3 10.2(4) . . . . ?
C97 C94 N95 N91 -176.3(2) . . . . ?
C97 C98 C99 C100 -1.4(5) . . . . ?
C98 C97 C102 C101 1.7(5) . . . . ?
C98 C99 C100 C101 2.2(6) . . . . ?
C98 C99 C100 C103 -179.9(9) . . . . ?
C98 C99 C100 C203 -174.7(7) . . . . ?
C99 C100 C101 C102 -1.0(6) . . . . ?
C99 C100 C103 C104 65.5(18) . . . . ?
C99 C100 C103 C105 -169.0(11) . . . . ?
C99 C100 C203 C204 122.4(15) . . . . ?
C99 C100 C203 C205 -103.7(13) . . . . ?
C100 C101 C102 C97 -0.9(5) . . . . ?
C101 C100 C103 C104 -116.5(14) . . . . ?
C101 C100 C103 C105 9.0(18) . . . . ?
C101 C100 C203 C204 -54.2(17) . . . . ?
C101 C100 C203 C205 79.7(15) . . . . ?
C102 C97 C98 C99 -0.6(5) . . . . ?
C103 C100 C101 C102 -179.1(8) . . . . ?
C203 C100 C101 C102 175.5(8) . . . . ?
N111 B2 N131 C132 -127.0(3) . . . . ?
N111 B2 N131 N135 51.2(3) . . . . ?
N111 B2 N151 C152 115.9(3) . . . . ?
N111 B2 N151 N155 -63.9(3) . . . . ?
N111 C112 C113 C114 -1.0(3) . . . . ?
C112 N111 N115 Zn1 -166.05(17) . . . . ?
C112 N111 N115 C114 0.9(3) . . . . ?
C112 C113 C114 N115 1.6(3) . . . . ?
C112 C113 C114 C117 -174.5(7) . . . . ?
C112 C113 C114 C177 -169(2) . . . . ?
C113 C114 N115 Zn1 158.8(2) . . . . ?
C113 C114 N115 N111 -1.6(3) . . . . ?
C113 C114 C117 C118 -39.0(11) . . . . ?
C113 C114 C117 C122 139.2(6) . . . . ?
C113 C114 C177 C178 -45(3) . . . . ?
C113 C114 C177 C182 132.6(16) . . . . ?
C114 C117 C118 C119 -179.4(13) . . . . ?
C114 C117 C122 C121 179.4(13) . . . . ?
C114 C177 C178 C179 177(3) . . . . ?
C114 C177 C182 C181 -177(4) . . . . ?
N115 N111 C112 C113 0.1(3) . . . . ?
N115 N111 C112 C116 -176.9(2) . . . . ?
N115 C114 C117 C118 145.4(5) . . . . ?
N115 C114 C117 C122 -36.4(12) . . . . ?
N115 C114 C177 C178 145.7(12) . . . . ?
N115 C114 C177 C182 -37(3) . . . . ?
C116 C112 C113 C114 175.7(3) . . . . ?
C117 C114 N115 Zn1 -25.0(8) . . . . ?
C117 C114 N115 N111 174.6(7) . . . . ?
C117 C118 C119 C120 -0.5(6) . . . . ?
C118 C117 C122 C121 -2.4(6) . . . . ?
C118 C119 C120 C121 -1.3(7) . . . . ?
C118 C119 C120 C123 -179.6(8) . . . . ?
C119 C120 C121 C122 1.3(7) . . . . ?
C119 C120 C123 C124 101.4(7) . . . . ?
C119 C120 C123 C125 -133.3(10) . . . . ?
C120 C121 C122 C117 0.6(8) . . . . ?
C121 C120 C123 C124 -76.8(8) . . . . ?
C121 C120 C123 C125 48.5(11) . . . . ?
C122 C117 C118 C119 2.4(6) . . . . ?
C123 C120 C121 C122 179.6(9) . . . . ?
C177 C114 N115 Zn1 -30(2) . . . . ?
C177 C114 N115 N111 170(2) . . . . ?
C177 C178 C179 C180 0.0 . . . . ?
C178 C177 C182 C181 0.0 . . . . ?
C178 C179 C180 C181 0.0 . . . . ?
C178 C179 C180 C183 -178(2) . . . . ?
C179 C180 C181 C182 0.0 . . . . ?
C179 C180 C183 C184 9(2) . . . . ?
C179 C180 C183 C185 -116(3) . . . . ?
C180 C181 C182 C177 0.0 . . . . ?
C181 C180 C183 C184 -168.9(16) . . . . ?
C181 C180 C183 C185 65(3) . . . . ?
C182 C177 C178 C179 0.0 . . . . ?
C183 C180 C181 C182 178(2) . . . . ?
N131 B2 N111 C112 112.4(3) . . . . ?
N131 B2 N111 N115 -71.5(3) . . . . ?
N131 B2 N151 C152 -124.5(3) . . . . ?
N131 B2 N151 N155 55.7(3) . . . . ?
N131 C132 C133 C134 0.3(3) . . . . ?
C132 N131 N135 Zn1 -166.06(18) . . . . ?
C132 N131 N135 C134 0.2(3) . . . . ?
C132 C133 C134 N135 -0.1(3) . . . . ?
C132 C133 C134 C137 -178.1(3) . . . . ?
C133 C134 N135 Zn1 160.9(2) . . . . ?
C133 C134 N135 N131 0.0(3) . . . . ?
C133 C134 C137 C138 -21.3(5) . . . . ?
C133 C134 C137 C142 157.3(3) . . . . ?
C134 C137 C138 C139 177.3(3) . . . . ?
C134 C137 C142 C141 -177.6(3) . . . . ?
N135 N131 C132 C133 -0.3(3) . . . . ?
N135 N131 C132 C136 179.7(3) . . . . ?
N135 C134 C137 C138 161.0(3) . . . . ?
N135 C134 C137 C142 -20.4(4) . . . . ?
C136 C132 C133 C134 -179.7(3) . . . . ?
C137 C134 N135 Zn1 -21.1(4) . . . . ?
C137 C134 N135 N131 178.0(2) . . . . ?
C137 C138 C139 C140 0.4(5) . . . . ?
C138 C137 C142 C141 1.0(4) . . . . ?
C138 C139 C140 C141 0.8(5) . . . . ?
C138 C139 C140 C143 179.7(3) . . . . ?
C139 C140 C141 C142 -1.1(5) . . . . ?
C139 C140 C143 C144 160.5(3) . . . . ?
C139 C140 C143 C145 -74.5(4) . . . . ?
C140 C141 C142 C137 0.2(4) . . . . ?
C141 C140 C143 C144 -20.6(5) . . . . ?
C141 C140 C143 C145 104.4(4) . . . . ?
C142 C137 C138 C139 -1.4(4) . . . . ?
C143 C140 C141 C142 180.0(3) . . . . ?
N151 B2 N111 C112 -128.0(3) . . . . ?
N151 B2 N111 N115 48.1(3) . . . . ?
N151 B2 N131 C132 113.9(3) . . . . ?
N151 B2 N131 N135 -67.9(3) . . . . ?
N151 C152 C153 C154 0.9(3) . . . . ?
C152 N151 N155 Zn1 -176.91(17) . . . . ?
C152 N151 N155 C154 0.5(3) . . . . ?
C152 C153 C154 N155 -0.6(3) . . . . ?
C152 C153 C154 C157 179.3(3) . . . . ?
C153 C154 N155 Zn1 176.4(2) . . . . ?
C153 C154 N155 N151 0.1(3) . . . . ?
C153 C154 C157 C158 39.4(4) . . . . ?
C153 C154 C157 C162 -138.7(3) . . . . ?
C154 C157 C158 C159 -178.2(2) . . . . ?
C154 C157 C162 C161 178.2(2) . . . . ?
N155 N151 C152 C153 -0.9(3) . . . . ?
N155 N151 C152 C156 178.1(2) . . . . ?
N155 C154 C157 C158 -140.6(3) . . . . ?
N155 C154 C157 C162 41.3(4) . . . . ?
C156 C152 C153 C154 -177.9(3) . . . . ?
C157 C154 N155 Zn1 -3.5(4) . . . . ?
C157 C154 N155 N151 -179.8(2) . . . . ?
C157 C158 C159 C160 0.6(4) . . . . ?
C158 C157 C162 C161 0.1(4) . . . . ?
C158 C159 C160 C161 -1.1(4) . . . . ?
C158 C159 C160 C163 178.2(3) . . . . ?
C159 C160 C161 C162 1.2(4) . . . . ?
C159 C160 C163 C214 -133.0(10) . . . . ?
C159 C160 C163 C215 97.6(8) . . . . ?
C159 C160 C163 C164 -120.3(13) . . . . ?
C159 C160 C163 C165 123.2(16) . . . . ?
C160 C161 C162 C157 -0.7(4) . . . . ?
C161 C160 C163 C214 46.3(11) . . . . ?
C161 C160 C163 C215 -83.1(8) . . . . ?
C161 C160 C163 C164 59.0(13) . . . . ?
C161 C160 C163 C165 -57.5(16) . . . . ?
C162 C157 C158 C159 0.0(4) . . . . ?
C163 C160 C161 C162 -178.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_pdm3_57             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: Terminal -CH(CH3)2 groups are disordered
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and MeOH'
