#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061056.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_7061056
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         'C45 H52 N10 O2 S Zn2, 2(Cl O4)'
_chemical_formula_sum            'C45 H52 Cl2 N10 O10 S Zn2'
_chemical_formula_weight         1126.66
_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   geom
_audit_creation_date             2021-10-05
_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                 96.5650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0295(5)
_cell_length_b                   23.0096(8)
_cell_length_c                   15.9146(6)
_cell_measurement_reflns_used    18118
_cell_measurement_temperature    148.52
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.29
_cell_volume                     5103.8(3)
_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)'
_diffrn_ambient_temperature      148.52
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53533
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.189
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1322 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7411.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0715P)²+28.8543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7733
_reflns_number_total             9057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2SCOMe
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7061056
_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   0.803
_shelx_estimated_absorpt_t_min   0.770
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C15 \\sim C20-C19B \\sim C20-C19A \\sim C19A-C18A \\sim C19B-C18B \\sim
C18A-C17A \\sim C18B-C17B
 \\sim C17A-C16A \\sim C17B-C16B \\sim C16B-C15 \\sim C16A-C15
 with sigma of 0.02
 Cl2-O7 \\sim Cl2-O8A \\sim Cl2-O8B \\sim Cl2-O9B \\sim Cl2-O9A \\sim Cl2-O10B
\\sim Cl2-O10A
 with sigma of 0.02
 C12-C11 \\sim C33A-C32A \\sim C33B-C32B
 with sigma of 0.02
 N7-C26 \\sim N8A-C31 \\sim N8B-C31 \\sim N8B-C25 \\sim N8A-C25
 with sigma of 0.02
 N3-C11 \\sim N8B-C32B \\sim N8A-C33A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O6A \\sim Cl1-O6B \\sim Cl1-O5A \\sim Cl1-O5B \\sim Cl1-O4B
\\sim Cl1-O4A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O6B \\sim Cl1-O6A \\sim Cl1-O5B \\sim Cl1-O5A \\sim Cl1-O4A
\\sim Cl1-O4B
 with sigma of 0.02
 N6-C24A \\sim N6-C24B
 with sigma of 0.02
 C25-C24B \\sim C25-C24A
 with sigma of 0.02
 C14-C13A \\sim C14-C13B
 with sigma of 0.02
 N1-C13B \\sim N1-C13A
 with sigma of 0.02
 N6-C23B \\sim N6-C23A
 with sigma of 0.02
 C23B-C1 \\sim C23A-C1
 with sigma of 0.02
 C2A-C1 \\sim C2B-C1
 with sigma of 0.02
 N1-C2A \\sim N1-C2B
 with sigma of 0.02
 N1-C3A \\sim N1-C3B
 with sigma of 0.02
 C4-C3A \\sim C4-C3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O8B) = Uanis(O8A) = Uanis(O9B) = Uanis(O9A) = Uanis(O10A) =
Uanis(O10B)
Uanis(C15) = Uanis(C20) = Uanis(C19B) = Uanis(C19A) = Uanis(C18B) = Uanis(C18A)
= Uanis(C17B) = Uanis(C17A) = Uanis(C16A) = Uanis(C16B)
Uanis(N8A) = Uanis(N8B)
Uanis(C25) = Uanis(C32A) = Uanis(C32B) = Uanis(C33A) = Uanis(C33B)
Uanis(N7) = Uanis(N8A) = Uanis(N8B)
Uanis(O6B) = Uanis(O6A) = Uanis(O5B) = Uanis(O5A) = Uanis(O4A) = Uanis(O4B) =
Uanis(O3)
Uanis(C13A) = Uanis(C13B)
Uanis(C24A) = Uanis(C24B)
Uanis(C23A) = Uanis(C23B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
4. Others
 Sof(N8B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=
 Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(C33B)=
 Sof(H33C)=Sof(H33D)=Sof(H33E)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(O8B)=Sof(O9B)=
 Sof(O10B)=1-FVAR(1)
 Sof(N8A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(O8A)=Sof(O9A)=
 Sof(O10A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C11(H11A,
 H11B), C13A(H13A,H13B), C13B(H13C,H13D), C21(H21A,H21B), C23A(H23A,H23B),
 C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C32B(H32D,H32E), C33A(H33A,
 H33B), C34(H34A,H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16A(H16A), C16B(H16B), C17A(H17A),
 C17B(H17B), C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B), C27(H27), C28(H28),
  C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C32A(H32A,H32B,H32C), C33B(H33C,
 H33D,H33E), C43(H43A,H43B,H43C), 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 0.44356(5) 0.28005(3) 0.40612(5) 0.0390(2) Uani 1 1 d . . . . .
Zn2 Zn 0.38928(5) 0.29687(3) 0.61841(5) 0.0388(2) Uani 1 1 d . . . . .
S1 S 0.3986(2) 0.18470(9) 0.44307(14) 0.0768(7) Uani 1 1 d . . . . .
O1 O 0.4328(3) 0.32462(17) 0.5115(3) 0.0390(10) Uani 1 1 d . . . . .
O2 O 0.3757(4) 0.2102(2) 0.5995(3) 0.0597(13) Uani 1 1 d . . . . .
N1 N 0.4920(4) 0.3736(2) 0.3670(3) 0.0446(13) Uani 1 1 d D . . . .
N2 N 0.3594(4) 0.2962(2) 0.2956(3) 0.0402(12) Uani 1 1 d . . . . .
N3 N 0.2985(5) 0.3554(2) 0.1934(4) 0.0534(15) Uani 1 1 d D . . . .
N4 N 0.5794(4) 0.2657(3) 0.3724(4) 0.0587(16) Uani 1 1 d . . . . .
N5 N 0.7197(5) 0.2978(4) 0.3447(5) 0.085(2) Uani 1 1 d . . . . .
N6 N 0.4031(4) 0.3941(2) 0.6530(3) 0.0461(13) Uani 1 1 d D . . . .
N7 N 0.2524(4) 0.3180(3) 0.6360(4) 0.0520(12) Uani 1 1 d D . . . .
N8A N 0.1378(5) 0.3880(4) 0.6285(6) 0.0520(12) Uani 0.678(4) 1 d D . P A 1
N8B N 0.1415(9) 0.3789(7) 0.6664(12) 0.0520(12) Uani 0.322(4) 1 d D . P A 2
N9 N 0.4848(4) 0.2940(2) 0.7239(3) 0.0403(12) Uani 1 1 d . . . . .
N10 N 0.5601(4) 0.3376(3) 0.8382(3) 0.0479(13) Uani 1 1 d . . . . .
C1 C 0.4441(4) 0.3855(3) 0.5078(4) 0.0410(14) Uani 1 1 d D . . . .
H1A H 0.380533 0.402263 0.485171 0.049 Uiso 0.678(4) 1 calc R . P A 1
H1B H 0.511871 0.389458 0.534451 0.049 Uiso 0.322(4) 1 calc R . P A 2
C2A C 0.5156(6) 0.4011(4) 0.4453(6) 0.041(2) Uani 0.678(4) 1 d D . P A 1
H2AA H 0.515800 0.443766 0.436971 0.049 Uiso 0.678(4) 1 calc R . P A 1
H2AB H 0.580926 0.389238 0.469233 0.049 Uiso 0.678(4) 1 calc R . P A 1
C2B C 0.4514(13) 0.4130(7) 0.4257(9) 0.041(2) Uani 0.322(4) 1 d D . P A 2
H2BA H 0.386849 0.425498 0.400752 0.049 Uiso 0.322(4) 1 calc R . P A 2
H2BB H 0.492378 0.447994 0.434156 0.049 Uiso 0.322(4) 1 calc R . P A 2
C3A C 0.4095(7) 0.3982(4) 0.3132(6) 0.043(3) Uani 0.678(4) 1 d D . P A 1
H3AA H 0.431695 0.426918 0.273424 0.052 Uiso 0.678(4) 1 calc R . P A 1
H3AB H 0.365692 0.417975 0.348505 0.052 Uiso 0.678(4) 1 calc R . P A 1
C3B C 0.4360(14) 0.3940(9) 0.2888(11) 0.043(3) Uani 0.322(4) 1 d D . P A 2
H3BA H 0.477752 0.397602 0.242915 0.052 Uiso 0.322(4) 1 calc R . P A 2
H3BB H 0.407167 0.432382 0.297884 0.052 Uiso 0.322(4) 1 calc R . P A 2
C4 C 0.3589(5) 0.3496(3) 0.2657(4) 0.0479(16) Uani 1 1 d D . . . .
C5 C 0.2966(4) 0.2641(3) 0.2380(4) 0.0396(14) Uani 1 1 d . . . . .
C6 C 0.2751(5) 0.2052(3) 0.2345(4) 0.0444(15) Uani 1 1 d . . . . .
H6 H 0.300768 0.179434 0.277880 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2152(5) 0.1856(3) 0.1659(5) 0.0545(18) Uani 1 1 d . . . . .
H7 H 0.199916 0.145434 0.161532 0.065 Uiso 1 1 calc R . . . .
C8 C 0.1766(6) 0.2235(4) 0.1026(4) 0.0577(19) Uani 1 1 d . . . . .
H8 H 0.134470 0.208559 0.056680 0.069 Uiso 1 1 calc R . . . .
C9 C 0.1975(6) 0.2817(4) 0.1047(4) 0.0569(18) Uani 1 1 d . . . . .
H9 H 0.171206 0.307324 0.061353 0.068 Uiso 1 1 calc R . . . .
C10 C 0.2593(5) 0.3012(3) 0.1736(4) 0.0451(15) Uani 1 1 d . . . . .
C11 C 0.2819(7) 0.4088(3) 0.1413(5) 0.066(2) Uani 1 1 d D . . . .
H11A H 0.278072 0.442965 0.178558 0.080 Uiso 1 1 calc R . . . .
H11B H 0.220372 0.405498 0.104387 0.080 Uiso 1 1 calc R . . . .
C12 C 0.3632(11) 0.4167(6) 0.0878(8) 0.133(5) Uani 1 1 d D . . . .
H12A H 0.365351 0.383405 0.049701 0.200 Uiso 1 1 calc GR . . . .
H12B H 0.423994 0.419490 0.124549 0.200 Uiso 1 1 calc GR . . . .
H12C H 0.352890 0.452423 0.054397 0.200 Uiso 1 1 calc GR . . . .
C13A C 0.5745(7) 0.3648(5) 0.3156(7) 0.051(2) Uani 0.678(4) 1 d D . P A 1
H13A H 0.618671 0.398482 0.321684 0.061 Uiso 0.678(4) 1 calc R . P A 1
H13B H 0.550940 0.359817 0.254990 0.061 Uiso 0.678(4) 1 calc R . P A 1
C13B C 0.6006(11) 0.3760(7) 0.3817(15) 0.051(2) Uani 0.322(4) 1 d D . P A 2
H13C H 0.624087 0.382662 0.441951 0.061 Uiso 0.322(4) 1 calc R . P A 2
H13D H 0.627043 0.406093 0.346437 0.061 Uiso 0.322(4) 1 calc R . P A 2
C14 C 0.6254(6) 0.3097(4) 0.3509(6) 0.072(2) Uani 1 1 d D . . . .
C15 C 0.6462(6) 0.2203(4) 0.3787(5) 0.0735(13) Uani 1 1 d D . . . .
C16A C 0.6397(10) 0.1609(5) 0.3921(10) 0.0735(13) Uani 0.678(4) 1 d D . P A 1
H16A H 0.580022 0.142171 0.396186 0.088 Uiso 0.678(4) 1 calc R . P A 1
C16B C 0.6177(19) 0.1639(7) 0.402(2) 0.0735(13) Uani 0.322(4) 1 d D . P A 2
H16B H 0.554138 0.155862 0.414089 0.088 Uiso 0.322(4) 1 calc R . P A 2
C17A C 0.7255(8) 0.1306(7) 0.3991(9) 0.0735(13) Uani 0.678(4) 1 d D . P A 1
H17A H 0.723128 0.089672 0.405903 0.088 Uiso 0.678(4) 1 calc R . P A 1
C17B C 0.6882(17) 0.1209(13) 0.4074(18) 0.0735(13) Uani 0.322(4) 1 d D . P A 2
H17B H 0.674345 0.082317 0.423464 0.088 Uiso 0.322(4) 1 calc R . P A 2
C18A C 0.8156(8) 0.1564(6) 0.3968(9) 0.0735(13) Uani 0.678(4) 1 d D . P A 1
H18A H 0.871340 0.132786 0.406917 0.088 Uiso 0.678(4) 1 calc R . P A 1
C18B C 0.7801(19) 0.1361(11) 0.3881(18) 0.0735(13) Uani 0.322(4) 1 d D . P A 2
H18B H 0.829223 0.107583 0.390610 0.088 Uiso 0.322(4) 1 calc R . P A 2
C19A C 0.8263(8) 0.2145(6) 0.3805(8) 0.0735(13) Uani 0.678(4) 1 d D . P A 1
H19A H 0.885992 0.233524 0.378295 0.088 Uiso 0.678(4) 1 calc R . P A 1
C19B C 0.7994(18) 0.1933(9) 0.3653(18) 0.0735(13) Uani 0.322(4) 1 d D . P A 2
H19B H 0.860166 0.200516 0.346471 0.088 Uiso 0.322(4) 1 calc R . P A 2
C20 C 0.7365(5) 0.2415(4) 0.3677(5) 0.0735(13) Uani 1 1 d D . . . .
C21 C 0.7941(8) 0.3378(6) 0.3191(8) 0.112(4) Uani 1 1 d . . . . .
H21A H 0.764227 0.369019 0.282138 0.134 Uiso 1 1 calc R . . . .
H21B H 0.840414 0.316500 0.288143 0.134 Uiso 1 1 calc R . . . .
C22 C 0.8435(10) 0.3630(6) 0.3997(9) 0.126(5) Uani 1 1 d . . . . .
H22A H 0.893945 0.389812 0.386492 0.189 Uiso 1 1 calc GR . . . .
H22B H 0.872071 0.331552 0.435763 0.189 Uiso 1 1 calc GR . . . .
H22C H 0.796688 0.384008 0.429479 0.189 Uiso 1 1 calc GR . . . .
C23A C 0.4717(6) 0.4119(4) 0.5918(5) 0.0378(18) Uani 0.678(4) 1 d D . P A 1
H23A H 0.471610 0.454803 0.586382 0.045 Uiso 0.678(4) 1 calc R . P A 1
H23B H 0.537443 0.399480 0.613505 0.045 Uiso 0.678(4) 1 calc R . P A 1
C23B C 0.3924(12) 0.4199(7) 0.5702(9) 0.0378(18) Uani 0.322(4) 1 d D . P A 2
H23C H 0.418165 0.459973 0.574063 0.045 Uiso 0.322(4) 1 calc R . P A 2
H23D H 0.323356 0.422185 0.549090 0.045 Uiso 0.322(4) 1 calc R . P A 2
C24A C 0.3096(6) 0.4233(4) 0.6360(7) 0.045(2) Uani 0.678(4) 1 d D . P A 1
H24A H 0.302666 0.441562 0.579268 0.054 Uiso 0.678(4) 1 calc R . P A 1
H24B H 0.302504 0.453689 0.678898 0.054 Uiso 0.678(4) 1 calc R . P A 1
C24B C 0.3112(10) 0.4099(9) 0.6912(13) 0.045(2) Uani 0.322(4) 1 d D . P A 2
H24C H 0.316279 0.399149 0.751802 0.054 Uiso 0.322(4) 1 calc R . P A 2
H24D H 0.297668 0.452018 0.685537 0.054 Uiso 0.322(4) 1 calc R . P A 2
C25 C 0.2349(6) 0.3750(5) 0.6406(7) 0.091(2) Uani 1 1 d D . . . .
C26 C 0.1629(5) 0.2904(3) 0.6291(4) 0.0495(16) Uani 1 1 d D . . . .
C27 C 0.1388(6) 0.2322(4) 0.6218(5) 0.0591(19) Uani 1 1 d . . . . .
H27 H 0.186356 0.202665 0.623599 0.071 Uiso 1 1 calc R . . . .
C28 C 0.0413(6) 0.2190(4) 0.6115(6) 0.072(2) Uani 1 1 d . . . . .
H28 H 0.022139 0.179447 0.605320 0.086 Uiso 1 1 calc R . . . .
C29 C -0.0289(6) 0.2616(5) 0.6100(6) 0.076(3) Uani 1 1 d . . . . .
H29 H -0.094577 0.250616 0.601838 0.091 Uiso 1 1 calc R . . . .
C30 C -0.0057(6) 0.3185(5) 0.6199(6) 0.082(3) Uani 1 1 d . . . . .
H30 H -0.053840 0.347445 0.620414 0.098 Uiso 1 1 calc R . . . .
C31 C 0.0910(5) 0.3329(4) 0.6292(5) 0.067(2) Uani 1 1 d D . . . .
C32A C 0.0715(10) 0.4682(7) 0.7001(10) 0.091(2) Uani 0.678(4) 1 d D . P A 1
H32A H 0.033213 0.503896 0.693845 0.136 Uiso 0.678(4) 1 calc GR . P A 1
H32B H 0.132044 0.476082 0.735482 0.136 Uiso 0.678(4) 1 calc GR . P A 1
H32C H 0.035786 0.438173 0.726925 0.136 Uiso 0.678(4) 1 calc GR . P A 1
C32B C 0.092(3) 0.4367(12) 0.658(2) 0.091(2) Uani 0.322(4) 1 d D . P A 2
H32D H 0.136335 0.465115 0.688673 0.109 Uiso 0.322(4) 1 calc R . P A 2
H32E H 0.035737 0.433842 0.690250 0.109 Uiso 0.322(4) 1 calc R . P A 2
C33A C 0.0918(13) 0.4481(6) 0.6168(10) 0.091(2) Uani 0.678(4) 1 d D . P A 1
H33A H 0.136058 0.475372 0.592678 0.109 Uiso 0.678(4) 1 calc R . P A 1
H33B H 0.031701 0.445827 0.577713 0.109 Uiso 0.678(4) 1 calc R . P A 1
C33B C 0.057(2) 0.4639(14) 0.5735(19) 0.091(2) Uani 0.322(4) 1 d D . P A 2
H33C H 0.111500 0.472263 0.542469 0.136 Uiso 0.322(4) 1 calc GR . P A 2
H33D H 0.022582 0.500106 0.582775 0.136 Uiso 0.322(4) 1 calc GR . P A 2
H33E H 0.013060 0.436904 0.540676 0.136 Uiso 0.322(4) 1 calc GR . P A 2
C34 C 0.4569(6) 0.3994(3) 0.7340(5) 0.061(2) Uani 1 1 d . . . . .
H34A H 0.414268 0.413438 0.775070 0.073 Uiso 1 1 calc R . . . .
H34B H 0.508227 0.428600 0.731035 0.073 Uiso 1 1 calc R . . . .
C35 C 0.5010(5) 0.3432(3) 0.7645(4) 0.0455(15) Uani 1 1 d . . . . .
C36 C 0.5366(4) 0.2520(3) 0.7737(4) 0.0410(14) Uani 1 1 d . . . . .
C37 C 0.5442(5) 0.1919(3) 0.7624(4) 0.0476(16) Uani 1 1 d . . . . .
H37 H 0.511713 0.172812 0.714489 0.057 Uiso 1 1 calc R . . . .
C38 C 0.6014(5) 0.1616(3) 0.8244(5) 0.0563(19) Uani 1 1 d . . . . .
H38 H 0.607929 0.120756 0.818946 0.068 Uiso 1 1 calc R . . . .
C39 C 0.6491(5) 0.1892(4) 0.8939(5) 0.0573(19) Uani 1 1 d . . . . .
H39 H 0.688200 0.166617 0.934218 0.069 Uiso 1 1 calc R . . . .
C40 C 0.6423(5) 0.2483(4) 0.9072(5) 0.0581(19) Uani 1 1 d . . . . .
H40 H 0.675177 0.266755 0.955453 0.070 Uiso 1 1 calc R . . . .
C41 C 0.5842(5) 0.2792(3) 0.8456(4) 0.0451(15) Uani 1 1 d . . . . .
C42 C 0.5892(6) 0.3844(3) 0.8997(5) 0.0594(19) Uani 1 1 d . . . . .
H42A H 0.603760 0.367183 0.956739 0.071 Uiso 1 1 calc R . . . .
H42B H 0.534966 0.411758 0.901542 0.071 Uiso 1 1 calc R . . . .
C43 C 0.6750(6) 0.4172(4) 0.8778(6) 0.070(2) Uani 1 1 d . . . . .
H43A H 0.661158 0.433984 0.821151 0.106 Uiso 1 1 calc GR . . . .
H43B H 0.729796 0.390685 0.878856 0.106 Uiso 1 1 calc GR . . . .
H43C H 0.690265 0.448372 0.919107 0.106 Uiso 1 1 calc GR . . . .
C44 C 0.3792(4) 0.1741(3) 0.5457(5) 0.0441(15) Uani 1 1 d . . . . .
C45 C 0.3644(6) 0.1114(3) 0.5697(5) 0.065(2) Uani 1 1 d . . . . .
H45A H 0.297021 0.100747 0.554364 0.098 Uiso 1 1 calc GR . . . .
H45B H 0.381105 0.106646 0.630783 0.098 Uiso 1 1 calc GR . . . .
H45C H 0.405398 0.086308 0.539452 0.098 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.24416(14) 0.51699(8) 0.39691(15) 0.0633(5) Uani 1 1 d D . . . .
O3 O 0.2176(5) 0.4585(3) 0.4026(6) 0.1107(17) Uani 1 1 d D . . . .
O4A O 0.3129(8) 0.5310(5) 0.3395(8) 0.1107(17) Uani 0.678(4) 1 d D . P A 1
O4B O 0.2789(18) 0.5173(11) 0.3162(11) 0.1107(17) Uani 0.322(4) 1 d D . P A 2
O5A O 0.1610(8) 0.5522(5) 0.3767(10) 0.1107(17) Uani 0.678(4) 1 d D . P A 1
O5B O 0.1806(16) 0.5625(9) 0.415(2) 0.1107(17) Uani 0.322(4) 1 d D . P A 2
O6A O 0.2876(9) 0.5339(5) 0.4771(7) 0.1107(17) Uani 0.678(4) 1 d D . P A 1
O6B O 0.3324(14) 0.5216(11) 0.4508(17) 0.1107(17) Uani 0.322(4) 1 d D . P A 2
Cl2 Cl 0.64289(19) 0.46699(8) 0.15015(15) 0.0734(6) Uani 1 1 d D . . . .
O7 O 0.6373(6) 0.4097(3) 0.1200(5) 0.1127(17) Uani 1 1 d D . . . .
O8A O 0.5760(10) 0.4768(5) 0.2093(8) 0.1127(17) Uani 0.678(4) 1 d D . P A 1
O8B O 0.5399(11) 0.4768(11) 0.1536(18) 0.1127(17) Uani 0.322(4) 1 d D . P A 2
O9A O 0.6294(10) 0.5127(4) 0.0920(7) 0.1127(17) Uani 0.678(4) 1 d D . P A 1
O9B O 0.687(2) 0.4918(10) 0.0821(13) 0.1127(17) Uani 0.322(4) 1 d D . P A 2
O10A O 0.7303(9) 0.4691(5) 0.2109(8) 0.1127(17) Uani 0.678(4) 1 d D . P A 1
O10B O 0.683(2) 0.4761(11) 0.2331(11) 0.1127(17) Uani 0.322(4) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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 S1 102.71(13) . . ?
O1 Zn1 N1 78.69(18) . . ?
O1 Zn1 N2 122.82(19) . . ?
O1 Zn1 N4 117.6(2) . . ?
N1 Zn1 S1 178.22(15) . . ?
N2 Zn1 S1 103.81(15) . . ?
N2 Zn1 N1 76.19(19) . . ?
N2 Zn1 N4 105.4(2) . . ?
N4 Zn1 S1 101.3(2) . . ?
N4 Zn1 N1 77.1(2) . . ?
O1 Zn2 O2 102.91(19) . . ?
O1 Zn2 N6 82.31(18) . . ?
O1 Zn2 N7 115.5(2) . . ?
O1 Zn2 N9 118.89(19) . . ?
O2 Zn2 N6 174.7(2) . . ?
O2 Zn2 N7 100.5(2) . . ?
O2 Zn2 N9 97.7(2) . . ?
N7 Zn2 N6 77.9(2) . . ?
N9 Zn2 N6 78.7(2) . . ?
N9 Zn2 N7 116.1(2) . . ?
C44 S1 Zn1 116.5(2) . . ?
Zn2 O1 Zn1 128.3(2) . . ?
C1 O1 Zn1 117.2(4) . . ?
C1 O1 Zn2 113.8(4) . . ?
C44 O2 Zn2 141.2(5) . . ?
C2A N1 Zn1 102.8(4) . . ?
C2A N1 C3A 115.7(6) . . ?
C2A N1 C13A 115.1(7) . . ?
C2B N1 Zn1 104.5(7) . . ?
C2B N1 C3B 97.8(12) . . ?
C2B N1 C13B 109.7(11) . . ?
C3A N1 Zn1 105.8(5) . . ?
C3A N1 C13A 109.8(7) . . ?
C3B N1 Zn1 111.8(7) . . ?
C3B N1 C13B 123.3(12) . . ?
C13A N1 Zn1 106.4(5) . . ?
C13B N1 Zn1 107.8(8) . . ?
C4 N2 Zn1 117.5(4) . . ?
C4 N2 C5 106.1(5) . . ?
C5 N2 Zn1 136.4(4) . . ?
C4 N3 C10 107.4(5) . . ?
C4 N3 C11 126.7(6) . . ?
C10 N3 C11 125.8(6) . . ?
C14 N4 Zn1 117.1(5) . . ?
C14 N4 C15 104.9(7) . . ?
C15 N4 Zn1 137.1(6) . . ?
C14 N5 C21 127.7(9) . . ?
C20 N5 C14 108.1(8) . . ?
C20 N5 C21 124.1(7) . . ?
C23A N6 Zn2 98.8(4) . . ?
C23B N6 Zn2 100.7(7) . . ?
C23B N6 C24B 105.2(11) . . ?
C24A N6 Zn2 110.5(5) . . ?
C24A N6 C23A 112.3(6) . . ?
C24B N6 Zn2 105.9(8) . . ?
C34 N6 Zn2 108.7(4) . . ?
C34 N6 C23A 104.6(6) . . ?
C34 N6 C23B 141.7(9) . . ?
C34 N6 C24A 119.8(6) . . ?
C34 N6 C24B 90.2(8) . . ?
C25 N7 Zn2 115.1(5) . . ?
C25 N7 C26 106.3(6) . . ?
C26 N7 Zn2 137.2(5) . . ?
C25 N8A C31 104.7(7) . . ?
C25 N8A C33A 127.3(10) . . ?
C31 N8A C33A 128.1(9) . . ?
C25 N8B C32B 118(2) . . ?
C31 N8B C25 106.0(11) . . ?
C31 N8B C32B 115.9(18) . . ?
C35 N9 Zn2 116.2(4) . . ?
C35 N9 C36 105.5(5) . . ?
C36 N9 Zn2 138.0(4) . . ?
C35 N10 C41 106.5(6) . . ?
C35 N10 C42 126.5(6) . . ?
C41 N10 C42 127.0(6) . . ?
O1 C1 H1A 107.3 . . ?
O1 C1 H1B 100.3 . . ?
O1 C1 C2A 110.1(6) . . ?
O1 C1 C2B 119.0(8) . . ?
O1 C1 C23A 112.9(6) . . ?
O1 C1 C23B 115.2(8) . . ?
C2A C1 H1A 107.3 . . ?
C2B C1 H1B 100.3 . . ?
C2B C1 C23B 116.5(9) . . ?
C23A C1 H1A 107.3 . . ?
C23A C1 C2A 111.5(6) . . ?
C23B C1 H1B 100.3 . . ?
N1 C2A C1 111.4(6) . . ?
N1 C2A H2AA 109.3 . . ?
N1 C2A H2AB 109.3 . . ?
C1 C2A H2AA 109.3 . . ?
C1 C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
N1 C2B C1 112.1(11) . . ?
N1 C2B H2BA 109.2 . . ?
N1 C2B H2BB 109.2 . . ?
C1 C2B H2BA 109.2 . . ?
C1 C2B H2BB 109.2 . . ?
H2BA C2B H2BB 107.9 . . ?
N1 C3A H3AA 110.1 . . ?
N1 C3A H3AB 110.1 . . ?
N1 C3A C4 107.8(7) . . ?
H3AA C3A H3AB 108.5 . . ?
C4 C3A H3AA 110.1 . . ?
C4 C3A H3AB 110.1 . . ?
N1 C3B H3BA 110.3 . . ?
N1 C3B H3BB 110.3 . . ?
N1 C3B C4 106.9(11) . . ?
H3BA C3B H3BB 108.6 . . ?
C4 C3B H3BA 110.3 . . ?
C4 C3B H3BB 110.3 . . ?
N2 C4 N3 112.1(6) . . ?
N2 C4 C3A 122.3(6) . . ?
N2 C4 C3B 124.8(9) . . ?
N3 C4 C3A 125.1(7) . . ?
N3 C4 C3B 120.3(8) . . ?
C6 C5 N2 131.0(6) . . ?
C6 C5 C10 120.6(6) . . ?
C10 C5 N2 108.2(5) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.6(7) . . ?
C10 C9 H9 121.7 . . ?
N3 C10 C5 106.2(6) . . ?
N3 C10 C9 131.8(6) . . ?
C5 C10 C9 122.0(6) . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
N3 C11 C12 109.5(8) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13A H13A 110.6 . . ?
N1 C13A H13B 110.6 . . ?
N1 C13A C14 105.6(7) . . ?
H13A C13A H13B 108.8 . . ?
C14 C13A H13A 110.6 . . ?
C14 C13A H13B 110.6 . . ?
N1 C13B H13C 111.9 . . ?
N1 C13B H13D 111.9 . . ?
N1 C13B C14 99.5(10) . . ?
H13C C13B H13D 109.6 . . ?
C14 C13B H13C 111.9 . . ?
C14 C13B H13D 111.9 . . ?
N4 C14 N5 112.7(8) . . ?
N4 C14 C13A 122.0(7) . . ?
N4 C14 C13B 121.7(9) . . ?
N5 C14 C13A 123.7(8) . . ?
N5 C14 C13B 116.5(9) . . ?
N4 C15 C16B 119.6(11) . . ?
C16A C15 N4 133.6(8) . . ?
C20 C15 N4 110.1(8) . . ?
C20 C15 C16A 116.3(9) . . ?
C20 C15 C16B 130.0(12) . . ?
C15 C16A H16A 122.1 . . ?
C17A C16A C15 115.8(12) . . ?
C17A C16A H16A 122.1 . . ?
C15 C16B H16B 121.8 . . ?
C17B C16B C15 116(2) . . ?
C17B C16B H16B 121.8 . . ?
C16A C17A H17A 117.8 . . ?
C16A C17A C18A 124.4(13) . . ?
C18A C17A H17A 117.8 . . ?
C16B C17B H17B 120.9 . . ?
C16B C17B C18B 118(3) . . ?
C18B C17B H17B 120.9 . . ?
C17A C18A H18A 118.8 . . ?
C19A C18A C17A 122.3(12) . . ?
C19A C18A H18A 118.8 . . ?
C17B C18B H18B 119.9 . . ?
C19B C18B C17B 120(3) . . ?
C19B C18B H18B 119.9 . . ?
C18A C19A H19A 124.9 . . ?
C18A C19A C20 110.2(12) . . ?
C20 C19A H19A 124.9 . . ?
C18B C19B H19B 117.0 . . ?
C18B C19B C20 126(2) . . ?
C20 C19B H19B 117.0 . . ?
N5 C20 C15 103.7(7) . . ?
N5 C20 C19A 126.0(10) . . ?
N5 C20 C19B 145.6(14) . . ?
C15 C20 C19A 130.2(10) . . ?
C15 C20 C19B 107.9(14) . . ?
N5 C21 H21A 110.5 . . ?
N5 C21 H21B 110.5 . . ?
N5 C21 C22 106.0(9) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23A H23A 109.5 . . ?
N6 C23A H23B 109.5 . . ?
C1 C23A N6 110.6(6) . . ?
C1 C23A H23A 109.5 . . ?
C1 C23A H23B 109.5 . . ?
H23A C23A H23B 108.1 . . ?
N6 C23B C1 112.1(10) . . ?
N6 C23B H23C 109.2 . . ?
N6 C23B H23D 109.2 . . ?
C1 C23B H23C 109.2 . . ?
C1 C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
N6 C24A H24A 110.7 . . ?
N6 C24A H24B 110.7 . . ?
N6 C24A C25 105.0(7) . . ?
H24A C24A H24B 108.8 . . ?
C25 C24A H24A 110.7 . . ?
C25 C24A H24B 110.7 . . ?
N6 C24B H24C 111.0 . . ?
N6 C24B H24D 111.0 . . ?
H24C C24B H24D 109.0 . . ?
C25 C24B N6 104.0(10) . . ?
C25 C24B H24C 111.0 . . ?
C25 C24B H24D 111.0 . . ?
N7 C25 N8A 112.7(8) . . ?
N7 C25 N8B 104.9(10) . . ?
N7 C25 C24A 125.2(7) . . ?
N7 C25 C24B 115.5(10) . . ?
N8A C25 C24A 120.2(9) . . ?
N8B C25 C24B 116.0(11) . . ?
N7 C26 C31 108.7(6) . . ?
C27 C26 N7 130.9(7) . . ?
C27 C26 C31 120.3(7) . . ?
C26 C27 H27 121.7 . . ?
C26 C27 C28 116.7(8) . . ?
C28 C27 H27 121.7 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.2(9) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(9) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.6(9) . . ?
C31 C30 H30 121.2 . . ?
N8B C31 C26 101.7(8) . . ?
N8B C31 C30 132.9(9) . . ?
C26 C31 N8A 106.7(6) . . ?
C30 C31 N8A 131.0(8) . . ?
C30 C31 C26 121.8(8) . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C33A C32A H32A 109.5 . . ?
C33A C32A H32B 109.5 . . ?
C33A C32A H32C 109.5 . . ?
N8B C32B H32D 106.6 . . ?
N8B C32B H32E 106.6 . . ?
N8B C32B C33B 123(3) . . ?
H32D C32B H32E 106.5 . . ?
C33B C32B H32D 106.6 . . ?
C33B C32B H32E 106.6 . . ?
N8A C33A H33A 110.2 . . ?
N8A C33A H33B 110.2 . . ?
C32A C33A N8A 107.4(13) . . ?
C32A C33A H33A 110.2 . . ?
C32A C33A H33B 110.2 . . ?
H33A C33A H33B 108.5 . . ?
C32B C33B H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33C C33B H33D 109.5 . . ?
H33C C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N6 C34 H34A 109.2 . . ?
N6 C34 H34B 109.2 . . ?
N6 C34 C35 112.3(6) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
N9 C35 N10 113.4(6) . . ?
N9 C35 C34 123.1(6) . . ?
N10 C35 C34 123.5(6) . . ?
N9 C36 C37 130.6(6) . . ?
N9 C36 C41 108.8(6) . . ?
C37 C36 C41 120.6(6) . . ?
C36 C37 H37 121.6 . . ?
C38 C37 C36 116.8(7) . . ?
C38 C37 H37 121.6 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(7) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.7(7) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 122.0 . . ?
C39 C40 C41 116.1(7) . . ?
C41 C40 H40 122.0 . . ?
N10 C41 C36 105.9(5) . . ?
N10 C41 C40 132.1(7) . . ?
C40 C41 C36 122.0(7) . . ?
N10 C42 H42A 109.1 . . ?
N10 C42 H42B 109.1 . . ?
N10 C42 C43 112.4(7) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
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 . . ?
O2 C44 S1 127.6(5) . . ?
O2 C44 C45 117.5(7) . . ?
C45 C44 S1 114.8(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 Cl1 O4A 117.2(6) . . ?
O3 Cl1 O4B 100.5(11) . . ?
O3 Cl1 O5A 110.0(6) . . ?
O3 Cl1 O5B 121.0(12) . . ?
O3 Cl1 O6A 107.4(6) . . ?
O3 Cl1 O6B 104.5(11) . . ?
O4B Cl1 O6B 100.3(16) . . ?
O5A Cl1 O4A 108.7(8) . . ?
O5B Cl1 O4B 117.5(17) . . ?
O5B Cl1 O6B 110.2(15) . . ?
O6A Cl1 O4A 105.2(7) . . ?
O6A Cl1 O5A 107.8(7) . . ?
O7 Cl2 O8A 111.1(6) . . ?
O7 Cl2 O8B 98.1(10) . . ?
O7 Cl2 O9B 97.4(10) . . ?
O7 Cl2 O10A 105.4(6) . . ?
O8A Cl2 O10A 97.1(8) . . ?
O9A Cl2 O7 118.8(6) . . ?
O9A Cl2 O8A 105.6(8) . . ?
O9A Cl2 O10A 116.6(8) . . ?
O9B Cl2 O8B 118.6(17) . . ?
O10B Cl2 O7 117.8(11) . . ?
O10B Cl2 O8B 103.4(15) . . ?
O10B Cl2 O9B 120.0(17) . . ?
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 S1 2.375(2) . ?
Zn1 O1 1.986(4) . ?
Zn1 N1 2.363(5) . ?
Zn1 N2 2.037(5) . ?
Zn1 N4 2.064(6) . ?
Zn2 O1 1.978(4) . ?
Zn2 O2 2.023(5) . ?
Zn2 N6 2.306(5) . ?
Zn2 N7 2.031(6) . ?
Zn2 N9 2.026(5) . ?
S1 C44 1.704(8) . ?
O1 C1 1.412(7) . ?
O2 C44 1.197(8) . ?
N1 C2A 1.404(10) . ?
N1 C2B 1.462(16) . ?
N1 C3A 1.471(10) . ?
N1 C3B 1.470(16) . ?
N1 C13A 1.506(10) . ?
N1 C13B 1.516(15) . ?
N2 C4 1.318(8) . ?
N2 C5 1.408(8) . ?
N3 C4 1.355(9) . ?
N3 C10 1.384(9) . ?
N3 C11 1.486(8) . ?
N4 C14 1.270(11) . ?
N4 C15 1.399(10) . ?
N5 C14 1.366(10) . ?
N5 C20 1.358(12) . ?
N5 C21 1.483(14) . ?
N6 C23A 1.502(10) . ?
N6 C23B 1.437(15) . ?
N6 C24A 1.472(10) . ?
N6 C24B 1.532(16) . ?
N6 C34 1.423(9) . ?
N7 C25 1.339(11) . ?
N7 C26 1.399(8) . ?
N8A C25 1.386(10) . ?
N8A C31 1.428(11) . ?
N8A C33A 1.529(13) . ?
N8B C25 1.420(13) . ?
N8B C31 1.370(13) . ?
N8B C32B 1.499(17) . ?
N9 C35 1.311(8) . ?
N9 C36 1.399(8) . ?
N10 C35 1.363(8) . ?
N10 C41 1.387(9) . ?
N10 C42 1.480(9) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C2A 1.534(10) . ?
C1 C2B 1.466(15) . ?
C1 C23A 1.478(10) . ?
C1 C23B 1.516(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4 1.483(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4 1.501(17) . ?
C5 C6 1.388(9) . ?
C5 C10 1.390(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.510(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14 1.529(13) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14 1.651(18) . ?
C15 C16A 1.389(12) . ?
C15 C16B 1.423(14) . ?
C15 C20 1.387(10) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.385(11) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.394(14) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.400(12) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.403(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.373(12) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.399(15) . ?
C19A H19A 0.9500 . ?
C19A C20 1.399(11) . ?
C19B H19B 0.9500 . ?
C19B C20 1.422(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25 1.535(13) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25 1.497(17) . ?
C26 C27 1.383(11) . ?
C26 C31 1.405(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.353(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(11) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32A C33A 1.464(16) . ?
C32B H32D 0.9900 . ?
C32B H32E 0.9900 . ?
C32B C33B 1.52(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.489(9) . ?
C36 C37 1.401(9) . ?
C36 C41 1.404(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.496(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.512(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cl1 O3 1.402(7) . ?
Cl1 O4A 1.439(10) . ?
Cl1 O4B 1.426(15) . ?
Cl1 O5A 1.426(10) . ?
Cl1 O5B 1.425(14) . ?
Cl1 O6A 1.404(10) . ?
Cl1 O6B 1.427(14) . ?
Cl2 O7 1.402(7) . ?
Cl2 O8A 1.421(10) . ?
Cl2 O8B 1.470(14) . ?
Cl2 O9A 1.400(10) . ?
Cl2 O9B 1.426(14) . ?
Cl2 O10A 1.472(11) . ?
Cl2 O10B 1.390(14) . ?
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 S1 C44 O2 8.6(8) . . . . ?
Zn1 S1 C44 C45 -171.9(5) . . . . ?
Zn1 O1 C1 C2A -32.7(6) . . . . ?
Zn1 O1 C1 C2B 7.1(10) . . . . ?
Zn1 O1 C1 C23A -158.1(5) . . . . ?
Zn1 O1 C1 C23B 152.7(8) . . . . ?
Zn1 N1 C2A C1 -40.1(7) . . . . ?
Zn1 N1 C2B C1 30.4(13) . . . . ?
Zn1 N1 C3A C4 -32.7(8) . . . . ?
Zn1 N1 C3B C4 6.0(18) . . . . ?
Zn1 N1 C13A C14 -31.1(8) . . . . ?
Zn1 N1 C13B C14 38.3(13) . . . . ?
Zn1 N2 C4 N3 -178.3(5) . . . . ?
Zn1 N2 C4 C3A -5.8(10) . . . . ?
Zn1 N2 C4 C3B 20.8(14) . . . . ?
Zn1 N2 C5 C6 -5.6(11) . . . . ?
Zn1 N2 C5 C10 179.4(5) . . . . ?
Zn1 N4 C14 N5 168.9(6) . . . . ?
Zn1 N4 C14 C13A -24.9(12) . . . . ?
Zn1 N4 C14 C13B 23.0(13) . . . . ?
Zn1 N4 C15 C16A 18.9(17) . . . . ?
Zn1 N4 C15 C16B 12(2) . . . . ?
Zn1 N4 C15 C20 -162.1(6) . . . . ?
Zn2 O1 C1 C2A 155.8(4) . . . . ?
Zn2 O1 C1 C2B -164.3(9) . . . . ?
Zn2 O1 C1 C23A 30.4(6) . . . . ?
Zn2 O1 C1 C23B -18.8(9) . . . . ?
Zn2 O2 C44 S1 -1.9(12) . . . . ?
Zn2 O2 C44 C45 178.5(6) . . . . ?
Zn2 N6 C23A C1 43.2(6) . . . . ?
Zn2 N6 C23B C1 -39.9(12) . . . . ?
Zn2 N6 C24A C25 24.8(8) . . . . ?
Zn2 N6 C24B C25 -36.6(14) . . . . ?
Zn2 N6 C34 C35 9.6(8) . . . . ?
Zn2 N7 C25 N8A 162.8(7) . . . . ?
Zn2 N7 C25 N8B -170.8(9) . . . . ?
Zn2 N7 C25 C24A -1.6(13) . . . . ?
Zn2 N7 C25 C24B -41.7(13) . . . . ?
Zn2 N7 C26 C27 14.1(12) . . . . ?
Zn2 N7 C26 C31 -164.9(6) . . . . ?
Zn2 N9 C35 N10 175.3(4) . . . . ?
Zn2 N9 C35 C34 -3.2(9) . . . . ?
Zn2 N9 C36 C37 4.9(11) . . . . ?
Zn2 N9 C36 C41 -173.7(5) . . . . ?
O1 C1 C2A N1 50.8(8) . . . . ?
O1 C1 C2B N1 -28.0(16) . . . . ?
O1 C1 C23A N6 -53.0(8) . . . . ?
O1 C1 C23B N6 43.5(14) . . . . ?
N1 C3A C4 N2 28.9(11) . . . . ?
N1 C3A C4 N3 -159.5(7) . . . . ?
N1 C3B C4 N2 -17(2) . . . . ?
N1 C3B C4 N3 -176.8(9) . . . . ?
N1 C13A C14 N4 39.8(12) . . . . ?
N1 C13A C14 N5 -155.5(9) . . . . ?
N1 C13B C14 N4 -43.7(16) . . . . ?
N1 C13B C14 N5 171.6(9) . . . . ?
N2 C5 C6 C7 -175.1(6) . . . . ?
N2 C5 C10 N3 -0.9(7) . . . . ?
N2 C5 C10 C9 177.3(6) . . . . ?
N4 C15 C16A C17A -176.4(11) . . . . ?
N4 C15 C16B C17B -180(2) . . . . ?
N4 C15 C20 N5 -7.3(10) . . . . ?
N4 C15 C20 C19A 169.7(10) . . . . ?
N4 C15 C20 C19B -173.7(13) . . . . ?
N6 C24A C25 N7 -17.5(13) . . . . ?
N6 C24A C25 N8A 179.2(9) . . . . ?
N6 C24B C25 N7 53.0(17) . . . . ?
N6 C24B C25 N8B 176.4(13) . . . . ?
N6 C34 C35 N9 -5.3(11) . . . . ?
N6 C34 C35 N10 176.3(6) . . . . ?
N7 C26 C27 C28 -176.6(7) . . . . ?
N7 C26 C31 N8A 5.2(9) . . . . ?
N7 C26 C31 N8B -21.3(11) . . . . ?
N7 C26 C31 C30 177.5(8) . . . . ?
N9 C36 C37 C38 -179.3(6) . . . . ?
N9 C36 C41 N10 0.1(7) . . . . ?
N9 C36 C41 C40 -179.7(6) . . . . ?
C2A N1 C3A C4 -145.9(7) . . . . ?
C2A N1 C13A C14 82.1(9) . . . . ?
C2A C1 C23A N6 -177.6(6) . . . . ?
C2B N1 C3B C4 -103.1(15) . . . . ?
C2B N1 C13B C14 151.6(10) . . . . ?
C2B C1 C23B N6 -170.1(11) . . . . ?
C3A N1 C2A C1 74.8(9) . . . . ?
C3A N1 C13A C14 -145.2(7) . . . . ?
C3B N1 C2B C1 145.4(13) . . . . ?
C3B N1 C13B C14 -94.4(15) . . . . ?
C4 N2 C5 C6 174.7(7) . . . . ?
C4 N2 C5 C10 -0.3(7) . . . . ?
C4 N3 C10 C5 1.7(8) . . . . ?
C4 N3 C10 C9 -176.2(8) . . . . ?
C4 N3 C11 C12 78.7(11) . . . . ?
C5 N2 C4 N3 1.5(8) . . . . ?
C5 N2 C4 C3A 174.0(7) . . . . ?
C5 N2 C4 C3B -159.4(12) . . . . ?
C5 C6 C7 C8 -0.8(10) . . . . ?
C6 C5 C10 N3 -176.5(6) . . . . ?
C6 C5 C10 C9 1.7(10) . . . . ?
C6 C7 C8 C9 1.2(12) . . . . ?
C7 C8 C9 C10 -0.2(11) . . . . ?
C8 C9 C10 N3 176.4(7) . . . . ?
C8 C9 C10 C5 -1.2(11) . . . . ?
C10 N3 C4 N2 -2.0(8) . . . . ?
C10 N3 C4 C3A -174.3(8) . . . . ?
C10 N3 C4 C3B 159.8(12) . . . . ?
C10 N3 C11 C12 -96.8(10) . . . . ?
C10 C5 C6 C7 -0.7(9) . . . . ?
C11 N3 C4 N2 -178.2(7) . . . . ?
C11 N3 C4 C3A 9.5(13) . . . . ?
C11 N3 C4 C3B -16.4(16) . . . . ?
C11 N3 C10 C5 177.9(7) . . . . ?
C11 N3 C10 C9 0.0(13) . . . . ?
C13A N1 C2A C1 -155.3(7) . . . . ?
C13A N1 C3A C4 81.7(9) . . . . ?
C13B N1 C2B C1 -84.9(15) . . . . ?
C13B N1 C3B C4 137.1(12) . . . . ?
C14 N4 C15 C16A -173.2(13) . . . . ?
C14 N4 C15 C16B 179.8(18) . . . . ?
C14 N4 C15 C20 5.8(10) . . . . ?
C14 N5 C20 C15 6.0(10) . . . . ?
C14 N5 C20 C19A -171.2(10) . . . . ?
C14 N5 C20 C19B 163(2) . . . . ?
C14 N5 C21 C22 93.6(13) . . . . ?
C15 N4 C14 N5 -1.9(10) . . . . ?
C15 N4 C14 C13A 164.3(9) . . . . ?
C15 N4 C14 C13B -147.8(11) . . . . ?
C15 C16A C17A C18A 3(2) . . . . ?
C15 C16B C17B C18B -1(4) . . . . ?
C16A C15 C20 N5 171.9(10) . . . . ?
C16A C15 C20 C19A -11.1(16) . . . . ?
C16A C17A C18A C19A -5(2) . . . . ?
C16B C15 C20 N5 180(2) . . . . ?
C16B C15 C20 C19B 13(3) . . . . ?
C16B C17B C18B C19B 1(4) . . . . ?
C17A C18A C19A C20 0.2(18) . . . . ?
C17B C18B C19B C20 7(4) . . . . ?
C18A C19A C20 N5 -175.3(10) . . . . ?
C18A C19A C20 C15 8.3(17) . . . . ?
C18B C19B C20 N5 -169(2) . . . . ?
C18B C19B C20 C15 -13(3) . . . . ?
C20 N5 C14 N4 -2.7(12) . . . . ?
C20 N5 C14 C13A -168.6(9) . . . . ?
C20 N5 C14 C13B 145.0(11) . . . . ?
C20 N5 C21 C22 -85.2(13) . . . . ?
C20 C15 C16A C17A 4.6(17) . . . . ?
C20 C15 C16B C17B -7(4) . . . . ?
C21 N5 C14 N4 178.3(10) . . . . ?
C21 N5 C14 C13A 12.4(17) . . . . ?
C21 N5 C14 C13B -33.9(16) . . . . ?
C21 N5 C20 C15 -175.0(9) . . . . ?
C21 N5 C20 C19A 7.8(16) . . . . ?
C21 N5 C20 C19B -18(3) . . . . ?
C23A N6 C24A C25 134.1(7) . . . . ?
C23A N6 C34 C35 -95.2(8) . . . . ?
C23A C1 C2A N1 177.0(7) . . . . ?
C23B N6 C24B C25 69.5(15) . . . . ?
C23B N6 C34 C35 -128.4(12) . . . . ?
C23B C1 C2B N1 -173.1(11) . . . . ?
C24A N6 C23A C1 -73.4(8) . . . . ?
C24A N6 C34 C35 137.9(7) . . . . ?
C24B N6 C23B C1 -149.8(11) . . . . ?
C24B N6 C34 C35 116.4(10) . . . . ?
C25 N7 C26 C27 179.4(9) . . . . ?
C25 N7 C26 C31 0.4(9) . . . . ?
C25 N8A C31 C26 -8.6(10) . . . . ?
C25 N8A C31 C30 -179.9(10) . . . . ?
C25 N8A C33A C32A -93.8(16) . . . . ?
C25 N8B C31 C26 33.4(15) . . . . ?
C25 N8B C31 C30 -168.6(12) . . . . ?
C25 N8B C32B C33B 69(4) . . . . ?
C26 N7 C25 N8A -6.3(11) . . . . ?
C26 N7 C25 N8B 20.1(12) . . . . ?
C26 N7 C25 C24A -170.7(9) . . . . ?
C26 N7 C25 C24B 149.2(11) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C26 C31 N8A -173.9(7) . . . . ?
C27 C26 C31 N8B 159.6(10) . . . . ?
C27 C26 C31 C30 -1.6(12) . . . . ?
C27 C28 C29 C30 -1.1(14) . . . . ?
C28 C29 C30 C31 1.8(14) . . . . ?
C29 C30 C31 N8A 169.7(10) . . . . ?
C29 C30 C31 N8B -155.0(15) . . . . ?
C29 C30 C31 C26 -0.5(14) . . . . ?
C31 N8A C25 N7 9.4(12) . . . . ?
C31 N8A C25 C24A 174.7(9) . . . . ?
C31 N8A C33A C32A 86.4(16) . . . . ?
C31 N8B C25 N7 -34.7(16) . . . . ?
C31 N8B C25 C24B -163.4(14) . . . . ?
C31 N8B C32B C33B -58(4) . . . . ?
C31 C26 C27 C28 2.3(11) . . . . ?
C32B N8B C25 N7 -166.2(17) . . . . ?
C32B N8B C25 C24B 65(2) . . . . ?
C32B N8B C31 C26 165.9(19) . . . . ?
C32B N8B C31 C30 -36(3) . . . . ?
C33A N8A C25 N7 -170.5(11) . . . . ?
C33A N8A C25 C24A -5.2(17) . . . . ?
C33A N8A C31 C26 171.3(11) . . . . ?
C33A N8A C31 C30 0.0(18) . . . . ?
C34 N6 C23A C1 155.2(6) . . . . ?
C34 N6 C23B C1 99.9(14) . . . . ?
C34 N6 C24A C25 -102.7(9) . . . . ?
C34 N6 C24B C25 -146.1(13) . . . . ?
C35 N9 C36 C37 178.5(7) . . . . ?
C35 N9 C36 C41 -0.1(7) . . . . ?
C35 N10 C41 C36 -0.1(7) . . . . ?
C35 N10 C41 C40 179.7(7) . . . . ?
C35 N10 C42 C43 -86.3(9) . . . . ?
C36 N9 C35 N10 0.1(7) . . . . ?
C36 N9 C35 C34 -178.4(7) . . . . ?
C36 C37 C38 C39 -0.3(10) . . . . ?
C37 C36 C41 N10 -178.6(6) . . . . ?
C37 C36 C41 C40 1.5(10) . . . . ?
C37 C38 C39 C40 1.0(12) . . . . ?
C38 C39 C40 C41 -0.3(11) . . . . ?
C39 C40 C41 N10 179.3(7) . . . . ?
C39 C40 C41 C36 -0.9(10) . . . . ?
C41 N10 C35 N9 0.0(8) . . . . ?
C41 N10 C35 C34 178.5(7) . . . . ?
C41 N10 C42 C43 96.6(8) . . . . ?
C41 C36 C37 C38 -0.9(9) . . . . ?
C42 N10 C35 N9 -177.6(6) . . . . ?
C42 N10 C35 C34 0.9(11) . . . . ?
C42 N10 C41 C36 177.5(6) . . . . ?
C42 N10 C41 C40 -2.7(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 177.1 46.0 ?
2 0.500 0.000 0.500 177.1 46.0 ?
