#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:29:53 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570087
loop_
_publ_author_name
'Miller, Paul D.'
'Shultz, David A.'
'Mengell, Joshua'
'Kirk, Martin L.'
'Wojtas, Lukasz'
_publ_section_title
;
 Variation from closed-shell to open shell electronic structures in
 oligothiophene bis(dioxolene) complexes.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12264
_journal_page_last               12276
_journal_paper_doi               10.1039/d3sc02341a
_journal_volume                  14
_journal_year                    2023
_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_name_common            'bis(semiquinone) thiophene'
_chemical_name_systematic        SQ2Th
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.9882(12)
_cell_angle_beta                 92.331(2)
_cell_angle_gamma                98.306(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3174(6)
_cell_length_b                   13.2142(6)
_cell_length_c                   33.891(2)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.82
_cell_measurement_theta_min      3.46
_cell_volume                     5380.1(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_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_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_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
_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_crystal_colour            purple
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             2083
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and iPrOH'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.080
_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_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0893
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21998
_reflns_number_total             22943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02341a2.cif
_cod_data_source_block           SQ2Th
_cod_depositor_comments
'Adding full bibliography for 1570087--1570089.cif.'
_cod_database_code               1570087
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.683
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70109(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
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'
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_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_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) . . . . ?
