#------------------------------------------------------------------------------
#$Date: 2022-01-06 22:47:01 +0100 (jue 06 de ene de 2022) $
#$Revision: 271859 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/10/7061049.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_7061049
loop_
_publ_author_name
'Naskar, Tilak'
'Pal, Nabhendu'
'Majumdar, Amit'
_publ_section_title
;
 Synthesis and redox reactions of binuclear zinc(ii)--thiolate complexes
 with elemental sulfur
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22406
_journal_page_last               22416
_journal_paper_doi               10.1039/D1NJ03012D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C43 H52 N10 O3 Zn2, 2(Cl O4), C3 H7 N O'
_chemical_formula_sum            'C46 H59 Cl2 N11 O12 Zn2'
_chemical_formula_weight         1159.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.568(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.008(15)
_cell_length_b                   23.22(2)
_cell_length_c                   16.110(17)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.28
_cell_volume                     5167(9)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'5)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47491
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         1.715
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2042 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8092.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9647
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0780
_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)+(0.1558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             9647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2-OH-H2O
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7061049
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.778
_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, All O(H,H) groups
2. Restrained distances
 N1-C13B \\sim N1-C13A
 with sigma of 0.02
 N1-C2A \\sim N1-C2B
 with sigma of 0.02
 C2B-C1 \\sim C2A-C1
 with sigma of 0.02
 C23A-C1 \\sim C23B-C1
 with sigma of 0.02
 N6-C23B \\sim N6-C23A
 with sigma of 0.02
 N6-C24A \\sim N6-C24B
 with sigma of 0.02
 N3-C12B \\sim N3-C11A
 with sigma of 0.02
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.02
 N8-C32A \\sim N8-C32B
 with sigma of 0.02
 C33A-C32A \\sim C33B-C32B
 with sigma of 0.02
 C4-C3A \\sim C4-C3B
 with sigma of 0.02
 N1-C3A \\sim N1-C3B
 with sigma of 0.02
 N6-C34A \\sim N6-C34B
 with sigma of 0.02
 C35-C34A \\sim C35-C34B
 with sigma of 0.02
 N5-C21A \\sim N5-C21B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 C25-C24B \\sim C25-C24A
 with sigma of 0.02
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.02
 Cl2-O9A \\sim Cl2-O9B \\sim Cl2-O8A \\sim Cl2-O8B \\sim Cl2-O11A \\sim
Cl2-O11B \\sim Cl2-O10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C24B)
Uanis(C13A) = Uanis(C13B)
Uanis(C1) = Uanis(C23A) = Uanis(C23B) = Uanis(C2A) = Uanis(C2B)
Uanis(C34A) = Uanis(C34B) = Uanis(C24A) = Uanis(C24B) = Uanis(C3A) = Uanis(C3B)
= Uanis(C13A) = Uanis(C13B)
Uanis(N3) = Uanis(C11A) = Uanis(C11B) = Uanis(C12A) = Uanis(C12B)
Uanis(C32A) = Uanis(C33A)
Uanis(C33B) = Uanis(C32B)
Uanis(N8) = Uanis(C32A) = Uanis(C32B) = Uanis(C33A) = Uanis(C33B)
Uanis(C21A) = Uanis(C21B) = Uanis(C22A) = Uanis(C22B)
Uanis(C14A) = Uanis(C14B)
Uanis(O10) = Uanis(O11A) = Uanis(O11B) = Uanis(O9B) = Uanis(O9A) = Uanis(O8A) =
Uanis(O8B)
4. Others
 Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C11B)=
 Sof(H11C)=Sof(H11D)=Sof(H11E)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(C13B)=
 Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(O8B)=Sof(O9B)=Sof(O11B)=
 1-FVAR(1)
 Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C11A)=
 Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(O8A)=Sof(O9A)=Sof(O11A)=
 FVAR(1)
5.a Rotating group:
 O2(H2A,H2B), O3(H3)
5.b Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B)
5.c Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C11A(H11A,
 H11B), C12B(H12D,H12E), C13A(H13A,H13B), C13B(H13C,H13D), C21A(H21A,H21B),
 C21B(H21C,H21D), C23A(H23A,H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,
 H24D), C32A(H32A,H32B), C32B(H32C,H32D), C34A(H34A,H34B), C34B(H34C,H34D),
 C42(H42A,H42B)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C46(H46)
5.e Idealised Me refined as rotating group:
 C11B(H11C,H11D,H11E), C12A(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C22B(H22D,
 H22E,H22F), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.47172(6) 0.78147(3) 0.41306(4) 0.0661(3) Uani 1 1 d . . . . .
Zn2 Zn 0.40878(6) 0.78826(3) 0.62165(4) 0.0676(3) Uani 1 1 d . . . . .
O1 O 0.4519(3) 0.82196(17) 0.5187(2) 0.0685(11) Uani 1 1 d . . . . .
O2 O 0.4400(4) 0.70389(18) 0.4490(3) 0.0999(17) Uani 1 1 d . . . . .
H2A H 0.441265 0.703052 0.503143 0.150 Uiso 1 1 d GR . . . .
H2B H 0.485139 0.679622 0.441629 0.150 Uiso 1 1 d GR . . . .
O3 O 0.4006(5) 0.70736(18) 0.5888(3) 0.0940(16) Uani 1 1 d . . . . .
H3 H 0.387735 0.687408 0.629770 0.141 Uiso 1 1 d GR . . . .
N1 N 0.5096(4) 0.8760(2) 0.3785(3) 0.0742(15) Uani 1 1 d D . . . .
N2 N 0.3822(4) 0.7965(2) 0.3045(3) 0.0681(14) Uani 1 1 d . . . . .
N3 N 0.3161(5) 0.8522(3) 0.1984(4) 0.1028(17) Uani 1 1 d D . . . .
N4 N 0.6069(4) 0.7745(3) 0.3865(3) 0.0811(16) Uani 1 1 d . . . . .
N5 N 0.7439(6) 0.8109(4) 0.3648(6) 0.136(3) Uani 1 1 d D . . . .
N6 N 0.4157(4) 0.8872(2) 0.6575(3) 0.0742(15) Uani 1 1 d D . . . .
N7 N 0.2719(5) 0.8076(3) 0.6424(4) 0.0913(18) Uani 1 1 d . . . . .
N8 N 0.1567(7) 0.8702(4) 0.6519(5) 0.139(3) Uani 1 1 d D . . . .
N9 N 0.5043(4) 0.79183(19) 0.7314(3) 0.0633(13) Uani 1 1 d . . . . .
N10 N 0.5833(4) 0.8360(3) 0.8437(3) 0.0811(16) Uani 1 1 d . . . . .
C1 C 0.4612(5) 0.8811(3) 0.5166(4) 0.0737(13) Uani 1 1 d D . . . .
H1A H 0.397534 0.896136 0.491603 0.088 Uiso 0.621(4) 1 calc R . P A 1
H1B H 0.528494 0.886095 0.544150 0.088 Uiso 0.379(4) 1 calc R . P A 2
C2A C 0.5310(8) 0.9013(4) 0.4613(6) 0.0737(13) Uani 0.621(4) 1 d D . P A 1
H2AA H 0.527592 0.942949 0.456392 0.088 Uiso 0.621(4) 1 calc R . P A 1
H2AB H 0.596407 0.891105 0.486953 0.088 Uiso 0.621(4) 1 calc R . P A 1
C2B C 0.4616(14) 0.9104(6) 0.4404(9) 0.0737(13) Uani 0.379(4) 1 d D . P A 2
H2BA H 0.495478 0.946712 0.451968 0.088 Uiso 0.379(4) 1 calc R . P A 2
H2BB H 0.395375 0.918994 0.414964 0.088 Uiso 0.379(4) 1 calc R . P A 2
C3A C 0.4318(9) 0.8980(5) 0.3178(7) 0.0818(18) Uani 0.621(4) 1 d D . P A 1
H3AA H 0.457052 0.922526 0.277736 0.098 Uiso 0.621(4) 1 calc R . P A 1
H3AB H 0.388217 0.920682 0.345572 0.098 Uiso 0.621(4) 1 calc R . P A 1
C3B C 0.4530(14) 0.8931(7) 0.2997(10) 0.0818(18) Uani 0.379(4) 1 d D . P A 2
H3BA H 0.494389 0.897317 0.257418 0.098 Uiso 0.379(4) 1 calc R . P A 2
H3BB H 0.421813 0.929754 0.305905 0.098 Uiso 0.379(4) 1 calc R . P A 2
C4 C 0.3790(5) 0.8482(3) 0.2733(4) 0.0763(19) Uani 1 1 d D . . . .
C5 C 0.3186(5) 0.7626(3) 0.2489(4) 0.0755(19) Uani 1 1 d . . . . .
C6 C 0.2988(6) 0.7056(3) 0.2481(5) 0.086(2) Uani 1 1 d . . . . .
H6 H 0.326832 0.681589 0.291637 0.104 Uiso 1 1 calc R . . . .
C7 C 0.2362(6) 0.6846(4) 0.1810(5) 0.098(2) Uani 1 1 d . . . . .
H7 H 0.222580 0.645347 0.178450 0.118 Uiso 1 1 calc R . . . .
C8 C 0.1927(7) 0.7197(5) 0.1172(5) 0.110(3) Uani 1 1 d . . . . .
H8 H 0.148246 0.703922 0.073800 0.132 Uiso 1 1 calc R . . . .
C9 C 0.2126(7) 0.7763(4) 0.1158(5) 0.105(3) Uani 1 1 d . . . . .
H9 H 0.184788 0.799818 0.071635 0.126 Uiso 1 1 calc R . . . .
C10 C 0.2765(5) 0.7978(3) 0.1832(4) 0.0779(19) Uani 1 1 d . . . . .
C11A C 0.2842(14) 0.9084(6) 0.1545(9) 0.1028(17) Uani 0.621(4) 1 d D . P A 1
H11A H 0.218219 0.905127 0.124884 0.123 Uiso 0.621(4) 1 calc R . P A 1
H11B H 0.286714 0.939282 0.195376 0.123 Uiso 0.621(4) 1 calc R . P A 1
C11B C 0.2136(16) 0.9281(10) 0.1452(12) 0.1028(17) Uani 0.379(4) 1 d D . P A 2
H11C H 0.200882 0.958913 0.105130 0.154 Uiso 0.379(4) 1 calc GR . P A 2
H11D H 0.216203 0.943070 0.201023 0.154 Uiso 0.379(4) 1 calc GR . P A 2
H11E H 0.162938 0.899924 0.134025 0.154 Uiso 0.379(4) 1 calc GR . P A 2
C12A C 0.3517(10) 0.9213(6) 0.0930(7) 0.1028(17) Uani 0.621(4) 1 d D . P A 1
H12A H 0.348084 0.890812 0.052399 0.154 Uiso 0.621(4) 1 calc GR . P A 1
H12B H 0.416819 0.924328 0.122853 0.154 Uiso 0.621(4) 1 calc GR . P A 1
H12C H 0.333235 0.956985 0.064753 0.154 Uiso 0.621(4) 1 calc GR . P A 1
C12B C 0.310(2) 0.9002(10) 0.1377(15) 0.1028(17) Uani 0.379(4) 1 d D . P A 2
H12D H 0.310047 0.886196 0.081022 0.123 Uiso 0.379(4) 1 calc R . P A 2
H12E H 0.362874 0.927059 0.152701 0.123 Uiso 0.379(4) 1 calc R . P A 2
C13A C 0.5989(8) 0.8705(5) 0.3358(7) 0.0818(18) Uani 0.621(4) 1 d D . P A 1
H13A H 0.579132 0.871611 0.275215 0.098 Uiso 0.621(4) 1 calc R . P A 1
H13B H 0.641816 0.902880 0.351906 0.098 Uiso 0.621(4) 1 calc R . P A 1
C13B C 0.6112(11) 0.8891(7) 0.4027(12) 0.0818(18) Uani 0.379(4) 1 d D . P A 2
H13C H 0.633343 0.915681 0.363556 0.098 Uiso 0.379(4) 1 calc R . P A 2
H13D H 0.624868 0.905078 0.459092 0.098 Uiso 0.379(4) 1 calc R . P A 2
C14A C 0.6498(11) 0.8177(6) 0.3592(7) 0.074(3) Uani 0.621(4) 1 d D . P A 1
C14B C 0.6543(18) 0.8329(9) 0.3989(12) 0.074(3) Uani 0.379(4) 1 d D . P A 2
C15 C 0.6767(6) 0.7309(4) 0.3910(4) 0.087(2) Uani 1 1 d . . . . .
C16 C 0.6681(7) 0.6726(4) 0.4025(5) 0.102(2) Uani 1 1 d . . . . .
H16 H 0.609336 0.655705 0.408396 0.123 Uiso 1 1 calc R . . . .
C17 C 0.7516(9) 0.6403(5) 0.4049(6) 0.131(3) Uani 1 1 d . . . . .
H17 H 0.748496 0.600404 0.408452 0.157 Uiso 1 1 calc R . . . .
C18 C 0.8376(10) 0.6661(6) 0.4022(7) 0.133(4) Uani 1 1 d . . . . .
H18 H 0.892918 0.643234 0.409166 0.160 Uiso 1 1 calc R . . . .
C19 C 0.8472(8) 0.7211(7) 0.3902(7) 0.132(4) Uani 1 1 d . . . . .
H19 H 0.907595 0.736871 0.387492 0.158 Uiso 1 1 calc R . . . .
C20 C 0.7648(7) 0.7558(5) 0.3817(5) 0.107(3) Uani 1 1 d . . . . .
C21A C 0.8097(18) 0.8541(13) 0.3288(12) 0.156(6) Uani 0.621(4) 1 d D . P A 1
H21A H 0.844554 0.836042 0.288437 0.188 Uiso 0.621(4) 1 calc R . P A 1
H21B H 0.773463 0.886796 0.302703 0.188 Uiso 0.621(4) 1 calc R . P A 1
C21B C 0.831(3) 0.843(2) 0.340(2) 0.156(6) Uani 0.379(4) 1 d D . P A 2
H21C H 0.887605 0.818712 0.340616 0.188 Uiso 0.379(4) 1 calc R . P A 2
H21D H 0.815816 0.863536 0.287075 0.188 Uiso 0.379(4) 1 calc R . P A 2
C22A C 0.8776(15) 0.8712(12) 0.4093(15) 0.156(6) Uani 0.621(4) 1 d D . P A 1
H22A H 0.920732 0.900899 0.396711 0.235 Uiso 0.621(4) 1 calc GR . P A 1
H22B H 0.914410 0.838301 0.431845 0.235 Uiso 0.621(4) 1 calc GR . P A 1
H22C H 0.840134 0.885312 0.449786 0.235 Uiso 0.621(4) 1 calc GR . P A 1
C22B C 0.837(3) 0.882(2) 0.417(3) 0.156(6) Uani 0.379(4) 1 d D . P A 2
H22D H 0.876957 0.863607 0.464059 0.235 Uiso 0.379(4) 1 calc GR . P A 2
H22E H 0.773223 0.887518 0.429810 0.235 Uiso 0.379(4) 1 calc GR . P A 2
H22F H 0.864608 0.917993 0.405594 0.235 Uiso 0.379(4) 1 calc GR . P A 2
C23A C 0.4853(8) 0.9075(4) 0.6009(6) 0.0737(13) Uani 0.621(4) 1 d D . P A 1
H23A H 0.481833 0.949124 0.595666 0.088 Uiso 0.621(4) 1 calc R . P A 1
H23B H 0.550964 0.897279 0.625774 0.088 Uiso 0.621(4) 1 calc R . P A 1
C23B C 0.4059(13) 0.9139(6) 0.5783(8) 0.0737(13) Uani 0.379(4) 1 d D . P A 2
H23C H 0.430439 0.952964 0.585302 0.088 Uiso 0.379(4) 1 calc R . P A 2
H23D H 0.337782 0.915951 0.554084 0.088 Uiso 0.379(4) 1 calc R . P A 2
C24A C 0.3226(8) 0.9141(4) 0.6376(7) 0.0818(18) Uani 0.621(4) 1 d D . P A 1
H24A H 0.311086 0.928444 0.580293 0.098 Uiso 0.621(4) 1 calc R . P A 1
H24B H 0.316144 0.945530 0.675938 0.098 Uiso 0.621(4) 1 calc R . P A 1
C24B C 0.3293(11) 0.8988(8) 0.6988(10) 0.0818(18) Uani 0.379(4) 1 d D . P A 2
H24C H 0.341380 0.887343 0.757447 0.098 Uiso 0.379(4) 1 calc R . P A 2
H24D H 0.312203 0.939361 0.695205 0.098 Uiso 0.379(4) 1 calc R . P A 2
C25 C 0.2512(7) 0.8628(4) 0.6493(6) 0.108(3) Uani 1 1 d D . . . .
C26 C 0.1858(7) 0.7781(4) 0.6367(4) 0.087(2) Uani 1 1 d . . . . .
C27 C 0.1623(8) 0.7206(4) 0.6270(5) 0.102(3) Uani 1 1 d . . . . .
H27 H 0.209847 0.693031 0.624213 0.123 Uiso 1 1 calc R . . . .
C28 C 0.0690(11) 0.7053(6) 0.6215(6) 0.131(4) Uani 1 1 d . . . . .
H28 H 0.052626 0.666450 0.616716 0.158 Uiso 1 1 calc R . . . .
C29 C -0.0025(11) 0.7450(8) 0.6228(9) 0.159(5) Uani 1 1 d . . . . .
H29 H -0.066696 0.733051 0.613256 0.191 Uiso 1 1 calc R . . . .
C30 C 0.0174(9) 0.8006(7) 0.6375(6) 0.136(4) Uani 1 1 d . . . . .
H30 H -0.030909 0.826908 0.643703 0.163 Uiso 1 1 calc R . . . .
C31 C 0.1117(8) 0.8172(5) 0.6431(5) 0.104(3) Uani 1 1 d . . . . .
C32A C 0.1060(14) 0.9204(8) 0.6843(11) 0.139(3) Uani 0.621(4) 1 d D . P A 1
H32A H 0.052563 0.908139 0.711432 0.166 Uiso 0.621(4) 1 calc R . P A 1
H32B H 0.150064 0.944143 0.722651 0.166 Uiso 0.621(4) 1 calc R . P A 1
C32B C 0.113(2) 0.9287(10) 0.6373(17) 0.139(3) Uani 0.379(4) 1 d D . P A 2
H32C H 0.160484 0.956167 0.664549 0.166 Uiso 0.379(4) 1 calc R . P A 2
H32D H 0.058284 0.930392 0.666908 0.166 Uiso 0.379(4) 1 calc R . P A 2
C33A C 0.0716(13) 0.9503(8) 0.6025(11) 0.139(3) Uani 0.621(4) 1 d D . P A 1
H33A H 0.016813 0.930198 0.572212 0.208 Uiso 0.621(4) 1 calc GR . P A 1
H33B H 0.122772 0.950897 0.569488 0.208 Uiso 0.621(4) 1 calc GR . P A 1
H33C H 0.053335 0.989124 0.613201 0.208 Uiso 0.621(4) 1 calc GR . P A 1
C33B C 0.079(2) 0.9502(12) 0.5491(16) 0.139(3) Uani 0.379(4) 1 d D . P A 2
H33D H 0.056718 0.918251 0.513189 0.208 Uiso 0.379(4) 1 calc GR . P A 2
H33E H 0.131346 0.969016 0.528568 0.208 Uiso 0.379(4) 1 calc GR . P A 2
H33F H 0.026724 0.976983 0.549373 0.208 Uiso 0.379(4) 1 calc GR . P A 2
C34A C 0.4650(9) 0.8930(4) 0.7414(7) 0.0818(18) Uani 0.621(4) 1 d D . P A 1
H34A H 0.418382 0.900207 0.778456 0.098 Uiso 0.621(4) 1 calc R . P A 1
H34B H 0.508364 0.925864 0.744869 0.098 Uiso 0.621(4) 1 calc R . P A 1
C34B C 0.4927(15) 0.8963(6) 0.7278(11) 0.0818(18) Uani 0.379(4) 1 d D . P A 2
H34C H 0.471024 0.922481 0.767799 0.098 Uiso 0.379(4) 1 calc R . P A 2
H34D H 0.547949 0.913616 0.708197 0.098 Uiso 0.379(4) 1 calc R . P A 2
C35 C 0.5217(5) 0.8404(3) 0.7697(3) 0.0680(17) Uani 1 1 d D . . . .
C36 C 0.5586(5) 0.7514(3) 0.7828(3) 0.0637(16) Uani 1 1 d . . . . .
C37 C 0.5671(5) 0.6921(3) 0.7723(4) 0.0776(18) Uani 1 1 d . . . . .
H37 H 0.534128 0.673205 0.725230 0.093 Uiso 1 1 calc R . . . .
C38 C 0.6255(6) 0.6636(3) 0.8338(5) 0.090(2) Uani 1 1 d . . . . .
H38 H 0.632264 0.623940 0.829245 0.108 Uiso 1 1 calc R . . . .
C39 C 0.6751(6) 0.6913(4) 0.9026(5) 0.099(2) Uani 1 1 d . . . . .
H39 H 0.715903 0.669688 0.942264 0.119 Uiso 1 1 calc R . . . .
C40 C 0.6675(6) 0.7492(4) 0.9160(4) 0.086(2) Uani 1 1 d . . . . .
H40 H 0.700102 0.767392 0.963872 0.103 Uiso 1 1 calc R . . . .
C41 C 0.6076(5) 0.7787(3) 0.8529(4) 0.0734(19) Uani 1 1 d . . . . .
C42 C 0.6120(7) 0.8821(4) 0.9057(4) 0.103(3) Uani 1 1 d . . . . .
H42A H 0.618325 0.866360 0.962116 0.124 Uiso 1 1 calc R . . . .
H42B H 0.562286 0.911544 0.899665 0.124 Uiso 1 1 calc R . . . .
C43 C 0.7048(8) 0.9078(5) 0.8932(7) 0.148(4) Uani 1 1 d . . . . .
H43A H 0.704779 0.913195 0.834146 0.222 Uiso 1 1 calc GR . . . .
H43B H 0.756936 0.882627 0.916038 0.222 Uiso 1 1 calc GR . . . .
H43C H 0.712972 0.944337 0.921386 0.222 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.2590(2) 0.51391(10) 0.10962(18) 0.1166(8) Uani 1 1 d . . . . .
O4 O 0.1972(11) 0.5261(5) 0.1694(9) 0.274(7) Uani 1 1 d . . . . .
O5 O 0.2768(11) 0.4605(5) 0.1062(11) 0.325(9) Uani 1 1 d . . . . .
O6 O 0.3328(13) 0.5467(8) 0.1194(10) 0.328(9) Uani 1 1 d . . . . .
O7 O 0.2200(14) 0.5268(9) 0.0404(11) 0.387(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1507(3) 0.52772(11) 0.65396(17) 0.1261(9) Uani 1 1 d D . . . .
O8A O 0.1884(16) 0.5699(6) 0.6099(11) 0.230(3) Uani 0.621(4) 1 d D . P A 1
O8B O 0.164(3) 0.5860(7) 0.645(2) 0.230(3) Uani 0.379(4) 1 d D . P A 2
O9A O 0.0552(11) 0.5339(8) 0.6670(12) 0.230(3) Uani 0.621(4) 1 d D . P A 1
O9B O 0.095(2) 0.5262(13) 0.7180(18) 0.230(3) Uani 0.379(4) 1 d D . P A 2
O10 O 0.1368(9) 0.4831(4) 0.6022(7) 0.230(3) Uani 1 1 d D . . . .
O11A O 0.2138(13) 0.5261(7) 0.7318(9) 0.230(3) Uani 0.621(4) 1 d D . P A 1
O11B O 0.2272(18) 0.4901(12) 0.6875(18) 0.230(3) Uani 0.379(4) 1 d D . P A 2
O12 O 0.4617(6) 0.5923(3) 0.3896(5) 0.164(3) Uani 1 1 d . . . . .
N11 N 0.5183(7) 0.5050(4) 0.3660(6) 0.129(3) Uani 1 1 d . . . . .
C44 C 0.5938(9) 0.5060(7) 0.4344(9) 0.210(7) Uani 1 1 d . . . . .
H44A H 0.600804 0.468592 0.459938 0.315 Uiso 1 1 calc GR . . . .
H44B H 0.579593 0.533730 0.474871 0.315 Uiso 1 1 calc GR . . . .
H44C H 0.652848 0.516501 0.415403 0.315 Uiso 1 1 calc GR . . . .
C45 C 0.5160(11) 0.4550(6) 0.3167(11) 0.223(7) Uani 1 1 d . . . . .
H45A H 0.580720 0.441065 0.318073 0.334 Uiso 1 1 calc GR . . . .
H45B H 0.487613 0.463802 0.259645 0.334 Uiso 1 1 calc GR . . . .
H45C H 0.478007 0.426073 0.338535 0.334 Uiso 1 1 calc GR . . . .
C46 C 0.4582(8) 0.5504(5) 0.3491(7) 0.127(3) Uani 1 1 d . . . . .
H46 H 0.410319 0.548149 0.301716 0.153 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 80.28(18) . . ?
O1 Zn1 N2 120.2(2) . . ?
O1 Zn1 N4 119.1(2) . . ?
O2 Zn1 O1 96.31(19) . . ?
O2 Zn1 N1 176.5(2) . . ?
O2 Zn1 N2 106.1(2) . . ?
O2 Zn1 N4 104.8(3) . . ?
N2 Zn1 N1 76.3(2) . . ?
N2 Zn1 N4 107.6(2) . . ?
N4 Zn1 N1 76.6(2) . . ?
O1 Zn2 N6 79.53(18) . . ?
O1 Zn2 N7 117.7(2) . . ?
O1 Zn2 N9 117.1(2) . . ?
O3 Zn2 O1 99.36(19) . . ?
O3 Zn2 N6 178.2(2) . . ?
O3 Zn2 N7 104.0(3) . . ?
O3 Zn2 N9 106.0(2) . . ?
N7 Zn2 N6 75.4(2) . . ?
N9 Zn2 N6 75.75(18) . . ?
N9 Zn2 N7 110.3(2) . . ?
Zn1 O1 Zn2 128.3(2) . . ?
C1 O1 Zn1 114.7(3) . . ?
C1 O1 Zn2 116.7(4) . . ?
Zn1 O2 H2A 110.4 . . ?
Zn1 O2 H2B 110.4 . . ?
H2A O2 H2B 103.2 . . ?
Zn2 O3 H3 108.9 . . ?
C2A N1 Zn1 100.5(5) . . ?
C2A N1 C13A 112.9(7) . . ?
C2B N1 Zn1 101.2(6) . . ?
C3A N1 Zn1 108.6(5) . . ?
C3A N1 C2A 120.3(8) . . ?
C3A N1 C13A 108.0(8) . . ?
C3B N1 Zn1 110.7(7) . . ?
C3B N1 C2B 101.3(12) . . ?
C3B N1 C13B 123.7(11) . . ?
C13A N1 Zn1 105.2(5) . . ?
C13B N1 Zn1 112.6(7) . . ?
C13B N1 C2B 103.6(11) . . ?
C4 N2 Zn1 118.3(4) . . ?
C4 N2 C5 107.2(5) . . ?
C5 N2 Zn1 134.4(5) . . ?
C4 N3 C10 105.8(6) . . ?
C4 N3 C11A 124.4(10) . . ?
C4 N3 C12B 126.4(14) . . ?
C10 N3 C11A 128.6(10) . . ?
C10 N3 C12B 126.4(14) . . ?
C14A N4 Zn1 121.3(7) . . ?
C14A N4 C15 102.7(8) . . ?
C14B N4 Zn1 107.9(9) . . ?
C15 N4 Zn1 136.0(6) . . ?
C15 N4 C14B 110.8(10) . . ?
C14A N5 C20 108.3(9) . . ?
C14A N5 C21A 123.5(15) . . ?
C20 N5 C14B 114.3(10) . . ?
C20 N5 C21A 125.3(15) . . ?
C20 N5 C21B 111(3) . . ?
C21B N5 C14B 131(2) . . ?
C23A N6 Zn2 99.2(4) . . ?
C23B N6 Zn2 102.3(6) . . ?
C23B N6 C24B 111.0(10) . . ?
C23B N6 C34B 126.5(12) . . ?
C24A N6 Zn2 111.7(5) . . ?
C24A N6 C23A 112.4(7) . . ?
C24B N6 Zn2 106.3(7) . . ?
C34A N6 Zn2 108.7(5) . . ?
C34A N6 C23A 106.4(8) . . ?
C34A N6 C24A 116.9(7) . . ?
C34B N6 Zn2 109.2(7) . . ?
C34B N6 C24B 100.3(12) . . ?
C25 N7 Zn2 116.8(6) . . ?
C25 N7 C26 106.6(7) . . ?
C26 N7 Zn2 135.4(6) . . ?
C25 N8 C31 108.6(8) . . ?
C25 N8 C32A 129.5(12) . . ?
C25 N8 C32B 119.4(17) . . ?
C31 N8 C32A 119.5(12) . . ?
C31 N8 C32B 129.0(17) . . ?
C35 N9 Zn2 119.8(4) . . ?
C35 N9 C36 105.3(5) . . ?
C36 N9 Zn2 134.8(4) . . ?
C35 N10 C41 106.2(5) . . ?
C35 N10 C42 127.1(6) . . ?
C41 N10 C42 126.5(6) . . ?
O1 C1 H1A 106.4 . . ?
O1 C1 H1B 101.3 . . ?
O1 C1 C2A 113.6(6) . . ?
O1 C1 C2B 121.3(8) . . ?
O1 C1 C23A 113.5(6) . . ?
O1 C1 C23B 114.3(7) . . ?
C2A C1 H1A 106.4 . . ?
C2B C1 H1B 101.3 . . ?
C2B C1 C23B 113.2(9) . . ?
C23A C1 H1A 106.4 . . ?
C23A C1 C2A 110.0(7) . . ?
C23B C1 H1B 101.3 . . ?
N1 C2A C1 111.3(7) . . ?
N1 C2A H2AA 109.4 . . ?
N1 C2A H2AB 109.4 . . ?
C1 C2A H2AA 109.4 . . ?
C1 C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
N1 C2B H2BA 109.1 . . ?
N1 C2B H2BB 109.1 . . ?
C1 C2B N1 112.6(10) . . ?
C1 C2B H2BA 109.1 . . ?
C1 C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.8 . . ?
N1 C3A H3AA 110.1 . . ?
N1 C3A H3AB 110.1 . . ?
N1 C3A C4 108.2(8) . . ?
H3AA C3A H3AB 108.4 . . ?
C4 C3A H3AA 110.1 . . ?
C4 C3A H3AB 110.1 . . ?
N1 C3B H3BA 110.0 . . ?
N1 C3B H3BB 110.0 . . ?
N1 C3B C4 108.4(11) . . ?
H3BA C3B H3BB 108.4 . . ?
C4 C3B H3BA 110.0 . . ?
C4 C3B H3BB 110.0 . . ?
N2 C4 N3 112.2(6) . . ?
N2 C4 C3A 123.3(6) . . ?
N2 C4 C3B 124.2(8) . . ?
N3 C4 C3A 124.3(7) . . ?
N3 C4 C3B 121.3(8) . . ?
C6 C5 N2 131.8(7) . . ?
C6 C5 C10 120.5(7) . . ?
C10 C5 N2 107.6(6) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.5(8) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(8) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(8) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.8(8) . . ?
C10 C9 H9 121.6 . . ?
N3 C10 C5 107.1(6) . . ?
C9 C10 N3 131.1(7) . . ?
C9 C10 C5 121.6(8) . . ?
N3 C11A H11A 110.1 . . ?
N3 C11A H11B 110.1 . . ?
H11A C11A H11B 108.4 . . ?
C12A C11A N3 108.0(11) . . ?
C12A C11A H11A 110.1 . . ?
C12A C11A H11B 110.1 . . ?
H11C C11B H11D 109.5 . . ?
H11C C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C12B C11B H11C 109.5 . . ?
C12B C11B H11D 109.5 . . ?
C12B C11B H11E 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N3 C12B C11B 103.1(15) . . ?
N3 C12B H12D 111.1 . . ?
N3 C12B H12E 111.1 . . ?
C11B C12B H12D 111.1 . . ?
C11B C12B H12E 111.1 . . ?
H12D C12B H12E 109.1 . . ?
N1 C13A H13A 109.4 . . ?
N1 C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
C14A C13A N1 111.1(9) . . ?
C14A C13A H13A 109.4 . . ?
C14A C13A H13B 109.4 . . ?
N1 C13B H13C 111.5 . . ?
N1 C13B H13D 111.5 . . ?
H13C C13B H13D 109.3 . . ?
C14B C13B N1 101.5(14) . . ?
C14B C13B H13C 111.5 . . ?
C14B C13B H13D 111.5 . . ?
N4 C14A N5 113.8(10) . . ?
N4 C14A C13A 121.1(12) . . ?
N5 C14A C13A 124.7(13) . . ?
N4 C14B N5 91.2(11) . . ?
C13B C14B N4 129.8(19) . . ?
C13B C14B N5 133.4(19) . . ?
C16 C15 N4 130.0(8) . . ?
C16 C15 C20 121.5(9) . . ?
C20 C15 N4 108.6(8) . . ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.4(9) . . ?
C17 C16 H16 121.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.6(12) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(11) . . ?
C20 C19 H19 120.7 . . ?
N5 C20 C15 104.6(9) . . ?
N5 C20 C19 136.6(11) . . ?
C15 C20 C19 118.8(11) . . ?
N5 C21A H21A 111.7 . . ?
N5 C21A H21B 111.7 . . ?
H21A C21A H21B 109.5 . . ?
C22A C21A N5 100.2(18) . . ?
C22A C21A H21A 111.7 . . ?
C22A C21A H21B 111.7 . . ?
N5 C21B H21C 113.5 . . ?
N5 C21B H21D 113.5 . . ?
H21C C21B H21D 110.8 . . ?
C22B C21B N5 91(3) . . ?
C22B C21B H21C 113.5 . . ?
C22B C21B H21D 113.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N6 C23A H23A 109.5 . . ?
N6 C23A H23B 109.5 . . ?
C1 C23A N6 110.6(7) . . ?
C1 C23A H23A 109.5 . . ?
C1 C23A H23B 109.5 . . ?
H23A C23A H23B 108.1 . . ?
N6 C23B C1 112.3(10) . . ?
N6 C23B H23C 109.1 . . ?
N6 C23B H23D 109.1 . . ?
C1 C23B H23C 109.1 . . ?
C1 C23B H23D 109.1 . . ?
H23C C23B H23D 107.9 . . ?
N6 C24A H24A 111.3 . . ?
N6 C24A H24B 111.3 . . ?
N6 C24A C25 102.4(7) . . ?
H24A C24A H24B 109.2 . . ?
C25 C24A H24A 111.3 . . ?
C25 C24A H24B 111.3 . . ?
N6 C24B H24C 111.0 . . ?
N6 C24B H24D 111.0 . . ?
H24C C24B H24D 109.0 . . ?
C25 C24B N6 103.6(10) . . ?
C25 C24B H24C 111.0 . . ?
C25 C24B H24D 111.0 . . ?
N7 C25 N8 110.9(9) . . ?
N7 C25 C24A 124.5(9) . . ?
N7 C25 C24B 115.8(10) . . ?
N8 C25 C24A 123.5(9) . . ?
N8 C25 C24B 123.3(9) . . ?
N7 C26 C27 132.9(9) . . ?
N7 C26 C31 109.0(8) . . ?
C27 C26 C31 118.1(9) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(10) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(12) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.7(14) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 121.4 . . ?
C29 C30 C31 117.2(13) . . ?
C31 C30 H30 121.4 . . ?
N8 C31 C26 104.8(9) . . ?
C30 C31 N8 132.8(11) . . ?
C30 C31 C26 122.4(11) . . ?
N8 C32A H32A 112.0 . . ?
N8 C32A H32B 112.0 . . ?
H32A C32A H32B 109.7 . . ?
C33A C32A N8 98.9(13) . . ?
C33A C32A H32A 112.0 . . ?
C33A C32A H32B 112.0 . . ?
N8 C32B H32C 107.2 . . ?
N8 C32B H32D 107.2 . . ?
N8 C32B C33B 120(2) . . ?
H32C C32B H32D 106.8 . . ?
C33B C32B H32C 107.2 . . ?
C33B C32B H32D 107.2 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N6 C34A H34A 109.4 . . ?
N6 C34A H34B 109.4 . . ?
N6 C34A C35 111.3(8) . . ?
H34A C34A H34B 108.0 . . ?
C35 C34A H34A 109.4 . . ?
C35 C34A H34B 109.4 . . ?
N6 C34B H34C 109.7 . . ?
N6 C34B H34D 109.7 . . ?
N6 C34B C35 109.8(10) . . ?
H34C C34B H34D 108.2 . . ?
C35 C34B H34C 109.7 . . ?
C35 C34B H34D 109.7 . . ?
N9 C35 N10 113.4(5) . . ?
N9 C35 C34A 121.5(6) . . ?
N9 C35 C34B 122.0(8) . . ?
N10 C35 C34A 124.2(6) . . ?
N10 C35 C34B 123.4(8) . . ?
N9 C36 C37 130.1(6) . . ?
C41 C36 N9 109.0(6) . . ?
C41 C36 C37 120.9(6) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 C36 116.7(7) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(8) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.2(7) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 H40 122.5 . . ?
C39 C40 C41 115.0(7) . . ?
C41 C40 H40 122.5 . . ?
N10 C41 C36 106.0(6) . . ?
N10 C41 C40 131.8(7) . . ?
C36 C41 C40 122.2(7) . . ?
N10 C42 H42A 109.6 . . ?
N10 C42 H42B 109.6 . . ?
N10 C42 C43 110.5(7) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 Cl1 O4 111.6(9) . . ?
O5 Cl1 O6 115.4(12) . . ?
O6 Cl1 O4 111.7(9) . . ?
O7 Cl1 O4 110.2(12) . . ?
O7 Cl1 O5 105.5(13) . . ?
O7 Cl1 O6 101.7(13) . . ?
O8A Cl2 O9A 117.9(12) . . ?
O8A Cl2 O11A 104.0(13) . . ?
O8B Cl2 O9B 101.7(18) . . ?
O8B Cl2 O11B 123(2) . . ?
O9A Cl2 O11A 110.1(10) . . ?
O9B Cl2 O11B 100.3(19) . . ?
O10 Cl2 O8A 105.2(9) . . ?
O10 Cl2 O8B 135.5(14) . . ?
O10 Cl2 O9A 97.5(10) . . ?
O10 Cl2 O9B 113.9(16) . . ?
O10 Cl2 O11A 122.9(8) . . ?
O10 Cl2 O11B 77.3(13) . . ?
Cl2 O10 O11B 53.8(8) . . ?
Cl2 O11B O10 48.9(8) . . ?
C44 N11 C45 113.9(12) . . ?
C46 N11 C44 120.8(11) . . ?
C46 N11 C45 125.3(12) . . ?
N11 C44 H44A 109.5 . . ?
N11 C44 H44B 109.5 . . ?
N11 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O12 C46 N11 124.9(12) . . ?
O12 C46 H46 117.6 . . ?
N11 C46 H46 117.6 . . ?
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 O1 2.004(4) . ?
Zn1 O2 1.965(5) . ?
Zn1 N1 2.347(6) . ?
Zn1 N2 2.007(5) . ?
Zn1 N4 2.016(7) . ?
Zn2 O1 2.015(4) . ?
Zn2 O3 1.950(5) . ?
Zn2 N6 2.366(5) . ?
Zn2 N7 2.050(7) . ?
Zn2 N9 2.034(5) . ?
O1 C1 1.380(7) . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8693 . ?
O3 H3 0.8503 . ?
N1 C2A 1.442(10) . ?
N1 C2B 1.519(14) . ?
N1 C3A 1.432(11) . ?
N1 C3B 1.437(15) . ?
N1 C13A 1.530(12) . ?
N1 C13B 1.444(16) . ?
N2 C4 1.298(8) . ?
N2 C5 1.396(8) . ?
N3 C4 1.374(8) . ?
N3 C10 1.385(9) . ?
N3 C11A 1.517(12) . ?
N3 C12B 1.476(16) . ?
N4 C14A 1.284(15) . ?
N4 C14B 1.51(2) . ?
N4 C15 1.400(10) . ?
N5 C14A 1.316(15) . ?
N5 C14B 1.54(2) . ?
N5 C20 1.329(13) . ?
N5 C21A 1.540(17) . ?
N5 C21B 1.54(2) . ?
N6 C23A 1.517(11) . ?
N6 C23B 1.405(14) . ?
N6 C24A 1.434(11) . ?
N6 C24B 1.499(15) . ?
N6 C34A 1.418(11) . ?
N6 C34B 1.444(15) . ?
N7 C25 1.323(10) . ?
N7 C26 1.377(10) . ?
N8 C25 1.342(11) . ?
N8 C31 1.381(13) . ?
N8 C32A 1.503(14) . ?
N8 C32B 1.492(18) . ?
N9 C35 1.289(7) . ?
N9 C36 1.391(7) . ?
N10 C35 1.353(8) . ?
N10 C41 1.374(8) . ?
N10 C42 1.474(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2A 1.504(11) . ?
C1 C2B 1.404(14) . ?
C1 C23A 1.478(10) . ?
C1 C23B 1.557(14) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4 1.491(11) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4 1.481(15) . ?
C5 C6 1.353(9) . ?
C5 C10 1.388(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(10) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.508(19) . ?
C11B H11C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B C12B 1.52(2) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A C14A 1.437(14) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B C14B 1.443(18) . ?
C15 C16 1.376(11) . ?
C15 C20 1.394(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.302(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(14) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.53(2) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.52(3) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C25 1.585(13) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C24B C25 1.497(15) . ?
C26 C27 1.379(11) . ?
C26 C31 1.395(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.343(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(17) . ?
C29 H29 0.9300 . ?
C29 C30 1.332(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(14) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33A 1.50(2) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C32B C33B 1.51(2) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C34A C35 1.488(11) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C34B C35 1.489(14) . ?
C36 C37 1.394(9) . ?
C36 C41 1.376(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.350(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.474(12) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
Cl1 O4 1.425(12) . ?
Cl1 O5 1.268(10) . ?
Cl1 O6 1.273(13) . ?
Cl1 O7 1.195(14) . ?
Cl2 O8A 1.366(13) . ?
Cl2 O8B 1.377(15) . ?
Cl2 O9A 1.395(13) . ?
Cl2 O9B 1.389(15) . ?
Cl2 O10 1.325(9) . ?
Cl2 O11A 1.409(13) . ?
Cl2 O11B 1.418(15) . ?
O10 O11B 1.71(3) . ?
O12 C46 1.167(11) . ?
N11 C44 1.395(15) . ?
N11 C45 1.403(13) . ?
N11 C46 1.348(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2A -30.2(7) . . . . ?
Zn1 O1 C1 C2B 14.2(11) . . . . ?
Zn1 O1 C1 C23A -156.9(6) . . . . ?
Zn1 O1 C1 C23B 155.6(7) . . . . ?
Zn1 N1 C2A C1 -40.7(8) . . . . ?
Zn1 N1 C2B C1 31.8(13) . . . . ?
Zn1 N1 C3A C4 -23.6(10) . . . . ?
Zn1 N1 C3B C4 8.6(17) . . . . ?
Zn1 N1 C13A C14A -22.2(10) . . . . ?
Zn1 N1 C13B C14B 27.9(15) . . . . ?
Zn1 N2 C4 N3 179.0(5) . . . . ?
Zn1 N2 C4 C3A -5.6(11) . . . . ?
Zn1 N2 C4 C3B 16.0(14) . . . . ?
Zn1 N2 C5 C6 -3.4(12) . . . . ?
Zn1 N2 C5 C10 -179.5(5) . . . . ?
Zn1 N4 C14A N5 164.0(7) . . . . ?
Zn1 N4 C14A C13A -8.4(14) . . . . ?
Zn1 N4 C14B N5 -174.4(6) . . . . ?
Zn1 N4 C14B C13B -19(2) . . . . ?
Zn1 N4 C15 C16 13.3(12) . . . . ?
Zn1 N4 C15 C20 -166.7(5) . . . . ?
Zn2 O1 C1 C2A 155.1(5) . . . . ?
Zn2 O1 C1 C2B -160.4(10) . . . . ?
Zn2 O1 C1 C23A 28.4(8) . . . . ?
Zn2 O1 C1 C23B -19.1(9) . . . . ?
Zn2 N6 C23A C1 42.8(7) . . . . ?
Zn2 N6 C23B C1 -38.5(12) . . . . ?
Zn2 N6 C24A C25 30.7(8) . . . . ?
Zn2 N6 C24B C25 -38.0(12) . . . . ?
Zn2 N6 C34A C35 17.6(11) . . . . ?
Zn2 N6 C34B C35 -16.7(18) . . . . ?
Zn2 N7 C25 N8 172.1(6) . . . . ?
Zn2 N7 C25 C24A 3.5(11) . . . . ?
Zn2 N7 C25 C24B -41.0(12) . . . . ?
Zn2 N7 C26 C27 11.9(13) . . . . ?
Zn2 N7 C26 C31 -168.5(6) . . . . ?
Zn2 N9 C35 N10 177.3(4) . . . . ?
Zn2 N9 C35 C34A 7.5(10) . . . . ?
Zn2 N9 C35 C34B -14.5(14) . . . . ?
Zn2 N9 C36 C37 2.6(10) . . . . ?
Zn2 N9 C36 C41 -176.8(5) . . . . ?
O1 C1 C2A N1 51.3(10) . . . . ?
O1 C1 C2B N1 -34.3(17) . . . . ?
O1 C1 C23A N6 -51.2(9) . . . . ?
O1 C1 C23B N6 42.4(14) . . . . ?
N1 C3A C4 N2 21.6(14) . . . . ?
N1 C3A C4 N3 -163.5(8) . . . . ?
N1 C3B C4 N2 -16(2) . . . . ?
N1 C3B C4 N3 -177.9(9) . . . . ?
N1 C13A C14A N4 22.3(14) . . . . ?
N1 C13A C14A N5 -149.3(10) . . . . ?
N1 C13B C14B N4 -8(2) . . . . ?
N1 C13B C14B N5 137.2(19) . . . . ?
N2 C5 C6 C7 -176.0(7) . . . . ?
N2 C5 C10 N3 1.3(8) . . . . ?
N2 C5 C10 C9 177.4(7) . . . . ?
N4 C15 C16 C17 -179.5(8) . . . . ?
N4 C15 C20 N5 -5.3(9) . . . . ?
N4 C15 C20 C19 175.4(8) . . . . ?
N6 C24A C25 N7 -25.1(12) . . . . ?
N6 C24A C25 N8 167.7(8) . . . . ?
N6 C24B C25 N7 53.6(15) . . . . ?
N6 C24B C25 N8 -164.0(10) . . . . ?
N6 C34A C35 N9 -18.2(14) . . . . ?
N6 C34A C35 N10 173.1(7) . . . . ?
N6 C34B C35 N9 22(2) . . . . ?
N6 C34B C35 N10 -171.3(10) . . . . ?
N7 C26 C27 C28 -178.5(8) . . . . ?
N7 C26 C31 N8 0.6(9) . . . . ?
N7 C26 C31 C30 178.3(8) . . . . ?
N9 C36 C37 C38 -179.5(7) . . . . ?
N9 C36 C41 N10 -0.4(8) . . . . ?
N9 C36 C41 C40 179.5(6) . . . . ?
C2A N1 C3A C4 -138.4(8) . . . . ?
C2A N1 C13A C14A 86.5(11) . . . . ?
C2A C1 C23A N6 -179.7(7) . . . . ?
C2B N1 C3B C4 -98.1(15) . . . . ?
C2B N1 C13B C14B 136.5(13) . . . . ?
C2B C1 C23B N6 -173.2(12) . . . . ?
C3A N1 C2A C1 78.3(11) . . . . ?
C3A N1 C13A C14A -138.1(9) . . . . ?
C3B N1 C2B C1 145.9(13) . . . . ?
C3B N1 C13B C14B -109.7(15) . . . . ?
C4 N2 C5 C6 175.3(8) . . . . ?
C4 N2 C5 C10 -0.8(8) . . . . ?
C4 N3 C10 C5 -1.2(8) . . . . ?
C4 N3 C10 C9 -176.9(8) . . . . ?
C4 N3 C11A C12A 92.6(13) . . . . ?
C4 N3 C12B C11B -110.3(18) . . . . ?
C5 N2 C4 N3 0.0(8) . . . . ?
C5 N2 C4 C3A 175.5(8) . . . . ?
C5 N2 C4 C3B -162.9(12) . . . . ?
C5 C6 C7 C8 -1.4(12) . . . . ?
C6 C5 C10 N3 -175.4(7) . . . . ?
C6 C5 C10 C9 0.8(12) . . . . ?
C6 C7 C8 C9 2.8(15) . . . . ?
C7 C8 C9 C10 -2.2(14) . . . . ?
C8 C9 C10 N3 175.5(9) . . . . ?
C8 C9 C10 C5 0.5(13) . . . . ?
C10 N3 C4 N2 0.8(9) . . . . ?
C10 N3 C4 C3A -174.6(9) . . . . ?
C10 N3 C4 C3B 164.3(12) . . . . ?
C10 N3 C11A C12A -101.6(15) . . . . ?
C10 N3 C12B C11B 85(2) . . . . ?
C10 C5 C6 C7 -0.3(11) . . . . ?
C11A N3 C4 N2 169.3(9) . . . . ?
C11A N3 C4 C3A -6.1(15) . . . . ?
C11A N3 C10 C5 -169.1(9) . . . . ?
C11A N3 C10 C9 15.3(16) . . . . ?
C12B N3 C4 N2 -166.3(13) . . . . ?
C12B N3 C4 C3B -2.8(19) . . . . ?
C12B N3 C10 C5 165.9(12) . . . . ?
C12B N3 C10 C9 -9.7(18) . . . . ?
C13A N1 C2A C1 -152.3(8) . . . . ?
C13A N1 C3A C4 90.1(10) . . . . ?
C13B N1 C2B C1 -85.0(14) . . . . ?
C13B N1 C3B C4 146.9(13) . . . . ?
C14A N4 C15 C16 -167.9(8) . . . . ?
C14A N4 C15 C20 12.1(9) . . . . ?
C14A N5 C20 C15 -3.6(11) . . . . ?
C14A N5 C20 C19 175.6(12) . . . . ?
C14A N5 C21A C22A 119(2) . . . . ?
C14B N4 C15 C16 163.3(10) . . . . ?
C14B N4 C15 C20 -16.7(11) . . . . ?
C14B N5 C20 C15 25.8(13) . . . . ?
C14B N5 C20 C19 -155.0(14) . . . . ?
C14B N5 C21B C22B 42(5) . . . . ?
C15 N4 C14A N5 -15.0(12) . . . . ?
C15 N4 C14A C13A 172.6(9) . . . . ?
C15 N4 C14B N5 27.1(11) . . . . ?
C15 N4 C14B C13B -177.1(16) . . . . ?
C15 C16 C17 C18 4.6(14) . . . . ?
C16 C15 C20 N5 174.7(8) . . . . ?
C16 C15 C20 C19 -4.7(12) . . . . ?
C16 C17 C18 C19 -5.9(18) . . . . ?
C17 C18 C19 C20 1.5(18) . . . . ?
C18 C19 C20 N5 -175.5(12) . . . . ?
C18 C19 C20 C15 3.7(15) . . . . ?
C20 N5 C14A N4 12.5(13) . . . . ?
C20 N5 C14A C13A -175.4(10) . . . . ?
C20 N5 C14B N4 -32.5(13) . . . . ?
C20 N5 C14B C13B 173.2(18) . . . . ?
C20 N5 C21A C22A -82(2) . . . . ?
C20 N5 C21B C22B -116(4) . . . . ?
C20 C15 C16 C17 0.5(11) . . . . ?
C21A N5 C14A N4 174.1(12) . . . . ?
C21A N5 C14A C13A -14(2) . . . . ?
C21A N5 C20 C15 -164.8(12) . . . . ?
C21A N5 C20 C19 14(2) . . . . ?
C21B N5 C14B N4 170(2) . . . . ?
C21B N5 C14B C13B 15(4) . . . . ?
C21B N5 C20 C15 -171.8(14) . . . . ?
C21B N5 C20 C19 7(2) . . . . ?
C23A N6 C24A C25 141.2(7) . . . . ?
C23A N6 C34A C35 -88.4(10) . . . . ?
C23A C1 C2A N1 179.8(8) . . . . ?
C23B N6 C24B C25 72.5(14) . . . . ?
C23B N6 C34B C35 -139.4(12) . . . . ?
C23B C1 C2B N1 -176.0(11) . . . . ?
C24A N6 C23A C1 -75.4(9) . . . . ?
C24A N6 C34A C35 145.1(9) . . . . ?
C24B N6 C23B C1 -151.5(11) . . . . ?
C24B N6 C34B C35 94.7(16) . . . . ?
C25 N7 C26 C27 178.5(8) . . . . ?
C25 N7 C26 C31 -1.9(8) . . . . ?
C25 N8 C31 C26 1.0(10) . . . . ?
C25 N8 C31 C30 -176.5(10) . . . . ?
C25 N8 C32A C33A 98.1(15) . . . . ?
C25 N8 C32B C33B 84(3) . . . . ?
C26 N7 C25 N8 2.6(10) . . . . ?
C26 N7 C25 C24A -166.0(8) . . . . ?
C26 N7 C25 C24B 149.5(10) . . . . ?
C26 C27 C28 C29 2.0(15) . . . . ?
C27 C26 C31 N8 -179.8(7) . . . . ?
C27 C26 C31 C30 -2.0(12) . . . . ?
C27 C28 C29 C30 -6.4(19) . . . . ?
C28 C29 C30 C31 6.2(18) . . . . ?
C29 C30 C31 N8 175.0(11) . . . . ?
C29 C30 C31 C26 -2.1(15) . . . . ?
C31 N8 C25 N7 -2.3(11) . . . . ?
C31 N8 C25 C24A 166.4(8) . . . . ?
C31 N8 C25 C24B -146.3(12) . . . . ?
C31 N8 C32A C33A -101.7(15) . . . . ?
C31 N8 C32B C33B -74(3) . . . . ?
C31 C26 C27 C28 2.0(11) . . . . ?
C32A N8 C25 N7 159.7(13) . . . . ?
C32A N8 C25 C24A -31.6(18) . . . . ?
C32A N8 C31 C26 -163.0(10) . . . . ?
C32A N8 C31 C30 19.5(17) . . . . ?
C32B N8 C25 N7 -164.3(14) . . . . ?
C32B N8 C25 C24B 52(2) . . . . ?
C32B N8 C31 C26 160.8(16) . . . . ?
C32B N8 C31 C30 -17(2) . . . . ?
C34A N6 C23A C1 155.5(7) . . . . ?
C34A N6 C24A C25 -95.2(9) . . . . ?
C34B N6 C23B C1 87.0(16) . . . . ?
C34B N6 C24B C25 -151.7(11) . . . . ?
C35 N9 C36 C37 179.8(7) . . . . ?
C35 N9 C36 C41 0.5(7) . . . . ?
C35 N10 C41 C36 0.1(8) . . . . ?
C35 N10 C41 C40 -179.8(8) . . . . ?
C35 N10 C42 C43 -96.6(10) . . . . ?
C36 N9 C35 N10 -0.5(8) . . . . ?
C36 N9 C35 C34A -170.3(8) . . . . ?
C36 N9 C35 C34B 167.8(12) . . . . ?
C36 C37 C38 C39 -0.8(11) . . . . ?
C37 C36 C41 N10 -179.8(6) . . . . ?
C37 C36 C41 C40 0.1(11) . . . . ?
C37 C38 C39 C40 2.0(13) . . . . ?
C38 C39 C40 C41 -1.9(12) . . . . ?
C39 C40 C41 N10 -179.2(8) . . . . ?
C39 C40 C41 C36 0.9(11) . . . . ?
C41 N10 C35 N9 0.2(8) . . . . ?
C41 N10 C35 C34A 169.8(9) . . . . ?
C41 N10 C35 C34B -167.8(13) . . . . ?
C41 N10 C42 C43 89.3(10) . . . . ?
C41 C36 C37 C38 -0.2(10) . . . . ?
C42 N10 C35 N9 -174.8(7) . . . . ?
C42 N10 C35 C34A -5.3(13) . . . . ?
C42 N10 C35 C34B 17.2(16) . . . . ?
C42 N10 C41 C36 175.2(7) . . . . ?
C42 N10 C41 C40 -4.7(13) . . . . ?
O8B Cl2 O10 O11B 124(3) . . . . ?
O8B Cl2 O11B O10 -136.4(16) . . . . ?
O9B Cl2 O10 O11B -96(2) . . . . ?
O9B Cl2 O11B O10 112.4(17) . . . . ?
C44 N11 C46 O12 -2.1(18) . . . . ?
C45 N11 C46 O12 -178.4(12) . . . . ?
