# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn2-OH-H2O
_database_code_depnum_ccdc_archive 'CCDC 2050578'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.008(15)
_cell_length_b                   23.22(2)
_cell_length_c                   16.110(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.568(15)
_cell_angle_gamma                90
_cell_volume                     5167(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.778
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_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_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4968
_reflns_number_total             9647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)"
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.057
_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
_refine_special_details          ?
# start validation reply form
_vrf_PLAT420_Zn2-OH-H2O          
;
PROBLEM:D-H Bond Without Acceptor  O3--H3 
RESPONSE: One H atom of O2 (Zn1 bound H2O molecule) is H-bonded with O3
(Zn2 bound hudroxide). However no solvent molecule is present at a suitable 
position to offer H-bond to the H3 (H atom of Zn2 bound hydroxide). Note that
there is no unassigned electron density (max peak = 0.5) and no electron density
has been masked.
;
# end validation reply form
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47172(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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 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_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_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) . . . . ?

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

data_Zn2SEt
_database_code_depnum_ccdc_archive 'CCDC 2049017'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H54 N10 O S Zn2, 2(B F4)'
_chemical_formula_sum            'C45 H54 B2 F8 N10 O S Zn2'
_chemical_formula_weight         1087.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.2217(7)
_cell_length_b                   22.1402(12)
_cell_length_c                   15.7926(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.363(2)
_cell_angle_gamma                90
_cell_volume                     4919.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7295
_reflns_number_total             8713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)'
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.060
_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)+(0.1060P)²+22.1206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2152
_refine_special_details          ?
# start validation reply form
_vrf_PLAT232_Zn2SEt              
;
PROBLEM:Hirshfeld Test Diff (M-X)  Zn1--S1 . 19.1 s.u.   
RESPONSE: Occupancy of S atom is low (~76%). Despite multiple attempts, a better
quality crystal could not be obtained.
;
# end validation reply form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2-B1 \\sim F3-B1 \\sim F1A-B1 \\sim F1B-B1 \\sim F4A-B1 \\sim F4B-B1
 with sigma of 0.02
 F6B-B2B \\sim F6A-B2A \\sim F8A-B2A \\sim F8B-B2B \\sim F7B-B2B \\sim F7A-B2A
\\sim F5A-B2A \\sim F5B-B2B
 with sigma of 0.02
 C41-C36 \\sim C37-C36 \\sim C38A-C37 \\sim C38B-C37 \\sim C39A-C38A \\sim
C39B-C38B \\sim C40A-C39A ~
 C40B-C39B \\sim C41-C40B \\sim C41-C40A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12A)
Uanis(F1A) = Uanis(F1B)
Uanis(F4A) = Uanis(F4B)
Uanis(F8B) = Uanis(F8A) = Uanis(F7B) = Uanis(F7A)
Uanis(B2A) = Uanis(B2B) = Uanis(F6B) = Uanis(F6A)
Uanis(F5B) = Uanis(F5A)
Uanis(C36) = Uanis(C41) = Uanis(C40A) = Uanis(C40B) = Uanis(C39A) = Uanis(C39B)
= Uanis(C38B) = Uanis(C38A) = Uanis(C37)
Uanis(F2) = Uanis(F1A) = Uanis(F1B) = Uanis(F4A) = Uanis(F4B)
4. Others
 Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(H37A)=Sof(C38B)=
 Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(F1B)=Sof(F4B)=Sof(F5B)=
 Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(B2B)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(H37)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(F1A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=
 Sof(F7A)=Sof(F8A)=Sof(B2A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C11(H11C,H11D), C13(H13A,H13B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C32(H32C,H32D),
  C34(H34A,H34B), C42(H42A,H42B), C44(H44A,H44B)
5.c 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), C37(H37A), C38A(H38A),
 C38B(H38B), C39A(H39A), C39B(H39B), C40A(H40A), C40B(H40B)
5.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C22(H22A,H22B,H22C), C33A(H33A,
 H33B,H33C), C33B(H33D,H33E,H33F), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.62913(4) 0.70577(3) 0.37771(4) 0.02795(19) Uani 1 1 d . . . . .
Zn2 Zn 0.57183(4) 0.71855(3) 0.57310(4) 0.0301(2) Uani 1 1 d . . . . .
S1 S 0.65470(13) 0.78461(8) 0.48533(12) 0.0504(4) Uani 1 1 d . . . . .
O1 O 0.5748(3) 0.66765(19) 0.4724(2) 0.0378(9) Uani 1 1 d . . . . .
N1 N 0.6073(3) 0.6031(2) 0.3339(3) 0.0296(10) Uani 1 1 d . . . . .
N2 N 0.7614(3) 0.6771(2) 0.3544(3) 0.0292(10) Uani 1 1 d . . . . .
N3 N 0.8680(4) 0.6038(2) 0.3516(4) 0.0460(13) Uani 1 1 d . . . . .
N4 N 0.5399(3) 0.7136(2) 0.2647(3) 0.0300(10) Uani 1 1 d . . . . .
N5 N 0.4697(3) 0.6736(2) 0.1427(3) 0.0363(11) Uani 1 1 d . . . . .
N6 N 0.5065(3) 0.6212(2) 0.6123(3) 0.0303(10) Uani 1 1 d . . . . .
N7 N 0.6538(3) 0.6952(2) 0.6831(3) 0.0320(10) Uani 1 1 d . . . . .
N8 N 0.7014(3) 0.6342(2) 0.7929(3) 0.0340(10) Uani 1 1 d . . . . .
N9 N 0.4448(3) 0.7403(2) 0.6080(3) 0.0343(10) Uani 1 1 d . . . . .
N10 N 0.2998(4) 0.7176(2) 0.6359(3) 0.0408(12) Uani 1 1 d . . . . .
C1 C 0.5609(4) 0.6046(3) 0.4750(3) 0.0356(13) Uani 1 1 d . . . . .
H1 H 0.621163 0.584853 0.501762 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5347(4) 0.5815(3) 0.3845(4) 0.0352(12) Uani 1 1 d . . . . .
H2A H 0.532743 0.536776 0.384315 0.042 Uiso 1 1 calc R . . . .
H2B H 0.471225 0.596733 0.359626 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6996(4) 0.5719(3) 0.3541(4) 0.0400(14) Uani 1 1 d . . . . .
H3A H 0.705448 0.540046 0.311237 0.048 Uiso 1 1 calc R . . . .
H3B H 0.704981 0.552848 0.411327 0.048 Uiso 1 1 calc R . . . .
C4 C 0.7757(4) 0.6182(3) 0.3528(4) 0.0359(13) Uani 1 1 d . . . . .
C5 C 0.8503(4) 0.7038(3) 0.3549(3) 0.0328(12) Uani 1 1 d . . . . .
C6 C 0.8774(4) 0.7637(3) 0.3571(4) 0.0371(13) Uani 1 1 d . . . . .
H6 H 0.832222 0.795331 0.356683 0.045 Uiso 1 1 calc R . . . .
C7 C 0.9735(5) 0.7757(3) 0.3601(4) 0.0454(15) Uani 1 1 d . . . . .
H7 H 0.994547 0.816460 0.362221 0.055 Uiso 1 1 calc R . . . .
C8 C 1.0403(5) 0.7294(4) 0.3600(4) 0.0523(17) Uani 1 1 d . . . . .
H8 H 1.105597 0.739441 0.362825 0.063 Uiso 1 1 calc R . . . .
C9 C 1.0140(5) 0.6700(4) 0.3558(5) 0.0533(17) Uani 1 1 d . . . . .
H9 H 1.059220 0.638553 0.354404 0.064 Uiso 1 1 calc R . . . .
C10 C 0.9176(4) 0.6578(3) 0.3538(4) 0.0424(14) Uani 1 1 d . . . . .
C11 C 0.9103(5) 0.5430(4) 0.3554(7) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.860494 0.514633 0.329277 0.090 Uiso 0.567(6) 1 calc R . P A 1
H11B H 0.960659 0.543156 0.318239 0.090 Uiso 0.567(6) 1 calc R . P A 1
H11C H 0.974103 0.546075 0.389830 0.090 Uiso 0.433(6) 1 calc R . P A 2
H11D H 0.871567 0.517065 0.388056 0.090 Uiso 0.433(6) 1 calc R . P A 2
C12A C 0.9463(10) 0.5208(7) 0.4271(10) 0.066(3) Uani 0.567(6) 1 d . . P A 1
H12A H 0.993848 0.548796 0.456094 0.099 Uiso 0.567(6) 1 calc GR . P A 1
H12B H 0.976548 0.482100 0.417937 0.099 Uiso 0.567(6) 1 calc GR . P A 1
H12C H 0.896086 0.514552 0.462713 0.099 Uiso 0.567(6) 1 calc GR . P A 1
C12B C 0.9206(13) 0.5134(9) 0.2838(13) 0.066(3) Uani 0.433(6) 1 d . . P A 2
H12D H 0.858295 0.508472 0.248706 0.099 Uiso 0.433(6) 1 calc GR . P A 2
H12E H 0.948393 0.473576 0.298342 0.099 Uiso 0.433(6) 1 calc GR . P A 2
H12F H 0.962505 0.536421 0.251731 0.099 Uiso 0.433(6) 1 calc GR . P A 2
C13 C 0.5713(4) 0.6045(3) 0.2419(3) 0.0368(13) Uani 1 1 d . . . . .
H13A H 0.523995 0.571854 0.227826 0.044 Uiso 1 1 calc R . . . .
H13B H 0.624371 0.597365 0.208945 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5266(4) 0.6637(3) 0.2177(3) 0.0329(12) Uani 1 1 d . . . . .
C15 C 0.4869(4) 0.7590(3) 0.2171(3) 0.0315(12) Uani 1 1 d . . . . .
C16 C 0.4735(4) 0.8194(3) 0.2359(4) 0.0351(12) Uani 1 1 d . . . . .
H16 H 0.502276 0.836771 0.288366 0.042 Uiso 1 1 calc R . . . .
C17 C 0.4161(4) 0.8534(3) 0.1748(4) 0.0412(14) Uani 1 1 d . . . . .
H17 H 0.405936 0.894969 0.185401 0.049 Uiso 1 1 calc R . . . .
C18 C 0.3735(4) 0.8278(3) 0.0986(4) 0.0453(15) Uani 1 1 d . . . . .
H18 H 0.334910 0.852421 0.058242 0.054 Uiso 1 1 calc R . . . .
C19 C 0.3851(4) 0.7687(3) 0.0798(4) 0.0469(16) Uani 1 1 d . . . . .
H19 H 0.355196 0.751504 0.027566 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4433(4) 0.7340(3) 0.1409(4) 0.0358(13) Uani 1 1 d . . . . .
C21 C 0.4393(5) 0.6275(3) 0.0762(4) 0.0470(15) Uani 1 1 d . . . . .
H21A H 0.490986 0.597600 0.075240 0.056 Uiso 1 1 calc R . . . .
H21B H 0.427712 0.647219 0.019379 0.056 Uiso 1 1 calc R . . . .
C22 C 0.3502(5) 0.5952(4) 0.0925(5) 0.0582(19) Uani 1 1 d . . . . .
H22A H 0.333092 0.564561 0.048096 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.298254 0.624412 0.091125 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.361427 0.575668 0.148704 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.4836(4) 0.5915(3) 0.5284(4) 0.0368(13) Uani 1 1 d . . . . .
H23A H 0.421959 0.606647 0.498801 0.044 Uiso 1 1 calc R . . . .
H23B H 0.478092 0.547367 0.536334 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5822(4) 0.5923(3) 0.6720(4) 0.0345(12) Uani 1 1 d . . . . .
H24A H 0.619533 0.564804 0.640322 0.041 Uiso 1 1 calc R . . . .
H24B H 0.553989 0.568272 0.714784 0.041 Uiso 1 1 calc R . . . .
C25 C 0.6454(4) 0.6403(3) 0.7159(3) 0.0316(12) Uani 1 1 d . . . . .
C26 C 0.7170(4) 0.7267(3) 0.7421(3) 0.0312(12) Uani 1 1 d . . . . .
C27 C 0.7450(4) 0.7870(3) 0.7432(4) 0.0387(14) Uani 1 1 d . . . . .
H27 H 0.724242 0.813098 0.696364 0.046 Uiso 1 1 calc R . . . .
C28 C 0.8037(4) 0.8076(3) 0.8143(4) 0.0462(16) Uani 1 1 d . . . . .
H28 H 0.823607 0.848621 0.816931 0.055 Uiso 1 1 calc R . . . .
C29 C 0.8343(4) 0.7691(3) 0.8823(4) 0.0483(16) Uani 1 1 d . . . . .
H29 H 0.875278 0.784657 0.930173 0.058 Uiso 1 1 calc R . . . .
C30 C 0.8073(4) 0.7089(3) 0.8829(4) 0.0443(15) Uani 1 1 d . . . . .
H30 H 0.828622 0.682882 0.929615 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7471(4) 0.6891(3) 0.8112(4) 0.0356(13) Uani 1 1 d . . . . .
C32 C 0.7110(5) 0.5807(3) 0.8472(4) 0.0481(16) Uani 1 1 d . . . . .
H32A H 0.653305 0.555417 0.834018 0.058 Uiso 0.567(6) 1 calc R . P A 1
H32B H 0.716542 0.593155 0.907963 0.058 Uiso 0.567(6) 1 calc R . P A 1
H32C H 0.775319 0.579293 0.881017 0.058 Uiso 0.433(6) 1 calc R . P A 2
H32D H 0.701845 0.543776 0.811603 0.058 Uiso 0.433(6) 1 calc R . P A 2
C33A C 0.7999(9) 0.5428(6) 0.8337(9) 0.057(3) Uani 0.567(6) 1 d . . P A 1
H33A H 0.790848 0.526047 0.775684 0.086 Uiso 0.567(6) 1 calc GR . P A 1
H33B H 0.808388 0.509759 0.875465 0.086 Uiso 0.567(6) 1 calc GR . P A 1
H33C H 0.856324 0.568718 0.841590 0.086 Uiso 0.567(6) 1 calc GR . P A 1
C33B C 0.6313(16) 0.5840(9) 0.9107(13) 0.076(6) Uani 0.433(6) 1 d . . P A 2
H33D H 0.641636 0.620235 0.946439 0.114 Uiso 0.433(6) 1 calc GR . P A 2
H33E H 0.636121 0.548047 0.947320 0.114 Uiso 0.433(6) 1 calc GR . P A 2
H33F H 0.567949 0.585642 0.876734 0.114 Uiso 0.433(6) 1 calc GR . P A 2
C34 C 0.4212(4) 0.6343(3) 0.6508(4) 0.0350(12) Uani 1 1 d . . . . .
H34A H 0.435226 0.629575 0.713665 0.042 Uiso 1 1 calc R . . . .
H34B H 0.370243 0.605360 0.628943 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3884(4) 0.6973(3) 0.6292(3) 0.0328(12) Uani 1 1 d . . . . .
C36 C 0.3912(5) 0.7928(3) 0.6036(4) 0.0503(9) Uani 1 1 d D . . . .
C37 C 0.4165(5) 0.8522(3) 0.5883(4) 0.0503(9) Uani 1 1 d D . . . .
H37 H 0.478386 0.859539 0.574728 0.060 Uiso 0.567(6) 1 calc R . P A 1
H37A H 0.478985 0.866341 0.585290 0.060 Uiso 0.433(6) 1 calc R . P A 2
C38A C 0.3575(8) 0.9006(5) 0.5917(9) 0.0503(9) Uani 0.567(6) 1 d D . P A 1
H38A H 0.377500 0.941020 0.584559 0.060 Uiso 0.567(6) 1 calc R . P A 1
C38B C 0.3318(9) 0.8886(7) 0.5779(11) 0.0503(9) Uani 0.433(6) 1 d D . P A 2
H38B H 0.340900 0.929773 0.564432 0.060 Uiso 0.433(6) 1 calc R . P A 2
C39A C 0.2668(9) 0.8864(5) 0.6063(8) 0.0503(9) Uani 0.567(6) 1 d D . P A 1
H39A H 0.221364 0.917948 0.604678 0.060 Uiso 0.567(6) 1 calc R . P A 1
C39B C 0.2377(11) 0.8724(7) 0.5847(10) 0.0503(9) Uani 0.433(6) 1 d D . P A 2
H39B H 0.188750 0.901879 0.576294 0.060 Uiso 0.433(6) 1 calc R . P A 2
C40A C 0.2390(9) 0.8283(5) 0.6232(8) 0.0503(9) Uani 0.567(6) 1 d D . P A 1
H40A H 0.177525 0.821637 0.638228 0.060 Uiso 0.567(6) 1 calc R . P A 1
C40B C 0.2162(11) 0.8130(6) 0.6038(10) 0.0503(9) Uani 0.433(6) 1 d D . P A 2
H40B H 0.154233 0.797851 0.606517 0.060 Uiso 0.433(6) 1 calc R . P A 2
C41 C 0.3004(5) 0.7789(3) 0.6184(4) 0.0503(9) Uani 1 1 d D . . . .
C42 C 0.2198(4) 0.6827(4) 0.6584(4) 0.0528(18) Uani 1 1 d . . . . .
H42A H 0.185632 0.706854 0.696956 0.063 Uiso 1 1 calc R . . . .
H42B H 0.243967 0.645663 0.689398 0.063 Uiso 1 1 calc R . . . .
C43 C 0.1515(6) 0.6653(5) 0.5789(6) 0.076(3) Uani 1 1 d . . . . .
H43A H 0.185868 0.642827 0.539560 0.114 Uiso 1 1 calc GR . . . .
H43B H 0.123840 0.701865 0.550519 0.114 Uiso 1 1 calc GR . . . .
H43C H 0.100640 0.639895 0.595373 0.114 Uiso 1 1 calc GR . . . .
C44 C 0.6026(6) 0.8570(4) 0.4545(5) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.535700 0.851073 0.428190 0.084 Uiso 1 1 calc R . . . .
H44B H 0.602747 0.882263 0.506183 0.084 Uiso 1 1 calc R . . . .
C45 C 0.6551(7) 0.8896(5) 0.3921(7) 0.088(3) Uani 1 1 d . . . . .
H45A H 0.653663 0.865224 0.340098 0.132 Uiso 1 1 calc GR . . . .
H45B H 0.721225 0.896013 0.418099 0.132 Uiso 1 1 calc GR . . . .
H45C H 0.624706 0.928644 0.377511 0.132 Uiso 1 1 calc GR . . . .
F1A F 0.2736(6) 0.5348(4) 0.5024(6) 0.0749(10) Uani 0.567(6) 1 d D . P A 1
F1B F 0.2493(9) 0.5535(5) 0.4925(8) 0.0749(10) Uani 0.433(6) 1 d D . P A 2
F2 F 0.2280(3) 0.46184(19) 0.4174(4) 0.0749(10) Uani 1 1 d D . . . .
F3 F 0.3143(3) 0.5358(2) 0.3685(4) 0.0784(15) Uani 1 1 d D . . . .
F4A F 0.1625(6) 0.5583(4) 0.3852(7) 0.0749(10) Uani 0.567(6) 1 d D . P A 1
F4B F 0.1524(7) 0.5372(5) 0.3625(9) 0.0749(10) Uani 0.433(6) 1 d D . P A 2
B1 B 0.2402(4) 0.5233(3) 0.4135(5) 0.0497(19) Uani 1 1 d D . . . .
F5A F 0.605(4) 0.4057(19) 0.118(6) 0.087(7) Uani 0.567(6) 1 d D . P A 1
F6A F 0.6097(12) 0.4994(6) 0.0863(6) 0.082(3) Uani 0.567(6) 1 d D . P A 1
F7A F 0.7083(10) 0.4614(6) 0.2143(9) 0.103(2) Uani 0.567(6) 1 d D . P A 1
F8A F 0.5668(10) 0.4715(5) 0.2164(8) 0.103(2) Uani 0.567(6) 1 d D . P A 1
B2A B 0.6256(13) 0.4605(8) 0.1556(9) 0.082(3) Uani 0.567(6) 1 d D . P A 1
F5B F 0.628(5) 0.399(3) 0.127(8) 0.087(7) Uani 0.433(6) 1 d D . P A 2
F6B F 0.6436(16) 0.5035(8) 0.1109(9) 0.082(3) Uani 0.433(6) 1 d D . P A 2
F7B F 0.6671(15) 0.4593(8) 0.2290(11) 0.103(2) Uani 0.433(6) 1 d D . P A 2
F8B F 0.5175(13) 0.4655(7) 0.1735(10) 0.103(2) Uani 0.433(6) 1 d D . P A 2
B2B B 0.6070(15) 0.4562(10) 0.1527(14) 0.082(3) Uani 0.433(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.4264(19) . ?
Zn1 O1 1.969(4) . ?
Zn1 N1 2.384(5) . ?
Zn1 N2 2.069(4) . ?
Zn1 N4 2.041(4) . ?
Zn2 S1 2.4339(19) . ?
Zn2 O1 1.955(4) . ?
Zn2 N6 2.461(5) . ?
Zn2 N7 2.014(4) . ?
Zn2 N9 2.022(5) . ?
S1 C44 1.803(9) . ?
O1 C1 1.411(7) . ?
N1 C2 1.474(7) . ?
N1 C3 1.476(7) . ?
N1 C13 1.468(7) . ?
N2 C4 1.321(7) . ?
N2 C5 1.395(7) . ?
N3 C4 1.352(7) . ?
N3 C10 1.388(9) . ?
N3 C11 1.472(9) . ?
N4 C14 1.330(7) . ?
N4 C15 1.406(7) . ?
N5 C14 1.352(7) . ?
N5 C20 1.387(8) . ?
N5 C21 1.483(8) . ?
N6 C23 1.473(7) . ?
N6 C24 1.470(7) . ?
N6 C34 1.463(7) . ?
N7 C25 1.333(7) . ?
N7 C26 1.384(7) . ?
N8 C25 1.359(7) . ?
N8 C31 1.388(8) . ?
N8 C32 1.459(8) . ?
N9 C35 1.319(7) . ?
N9 C36 1.386(8) . ?
N10 C35 1.357(7) . ?
N10 C41 1.385(9) . ?
N10 C42 1.461(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.513(8) . ?
C1 C23 1.507(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.493(8) . ?
C5 C6 1.380(9) . ?
C5 C10 1.398(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12A 1.271(16) . ?
C11 C12B 1.33(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.484(8) . ?
C15 C16 1.390(8) . ?
C15 C20 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.497(8) . ?
C26 C27 1.395(8) . ?
C26 C31 1.389(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33A 1.557(13) . ?
C32 C33B 1.62(2) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(8) . ?
C36 C37 1.394(8) . ?
C36 C41 1.381(8) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C38A 1.366(11) . ?
C37 C38B 1.437(12) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.380(12) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.405(13) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.382(12) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.392(13) . ?
C40A H40A 0.9500 . ?
C40A C41 1.408(10) . ?
C40B H40B 0.9500 . ?
C40B C41 1.405(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.522(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.503(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F1A B1 1.438(10) . ?
F1B B1 1.404(11) . ?
F2 B1 1.375(7) . ?
F3 B1 1.383(7) . ?
F4A B1 1.371(9) . ?
F4B B1 1.418(11) . ?
F5A B2A 1.364(14) . ?
F6A B2A 1.384(12) . ?
F7A B2A 1.388(12) . ?
F8A B2A 1.383(13) . ?
F5B B2B 1.365(15) . ?
F6B B2B 1.379(14) . ?
F7B B2B 1.374(14) . ?
F8B B2B 1.376(14) . ?

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 79.17(13) . . ?
O1 Zn1 N1 76.27(16) . . ?
O1 Zn1 N2 118.08(17) . . ?
O1 Zn1 N4 115.94(17) . . ?
N1 Zn1 S1 152.80(11) . . ?
N2 Zn1 S1 107.35(13) . . ?
N2 Zn1 N1 74.86(17) . . ?
N4 Zn1 S1 124.17(14) . . ?
N4 Zn1 N1 77.84(17) . . ?
N4 Zn1 N2 109.66(17) . . ?
S1 Zn2 N6 154.30(12) . . ?
O1 Zn2 S1 79.24(13) . . ?
O1 Zn2 N6 75.73(16) . . ?
O1 Zn2 N7 118.40(18) . . ?
O1 Zn2 N9 119.03(18) . . ?
N7 Zn2 S1 112.21(14) . . ?
N7 Zn2 N6 75.56(17) . . ?
N7 Zn2 N9 104.70(18) . . ?
N9 Zn2 S1 122.55(14) . . ?
N9 Zn2 N6 75.82(17) . . ?
Zn1 S1 Zn2 86.04(6) . . ?
C44 S1 Zn1 115.9(3) . . ?
C44 S1 Zn2 118.3(3) . . ?
Zn2 O1 Zn1 115.3(2) . . ?
C1 O1 Zn1 121.2(3) . . ?
C1 O1 Zn2 121.8(3) . . ?
C2 N1 Zn1 102.9(3) . . ?
C2 N1 C3 113.7(4) . . ?
C3 N1 Zn1 107.9(3) . . ?
C13 N1 Zn1 106.2(3) . . ?
C13 N1 C2 111.9(4) . . ?
C13 N1 C3 113.3(4) . . ?
C4 N2 Zn1 117.0(4) . . ?
C4 N2 C5 106.1(5) . . ?
C5 N2 Zn1 135.7(4) . . ?
C4 N3 C10 106.7(5) . . ?
C4 N3 C11 127.3(6) . . ?
C10 N3 C11 125.8(5) . . ?
C14 N4 Zn1 115.9(4) . . ?
C14 N4 C15 105.8(5) . . ?
C15 N4 Zn1 138.2(4) . . ?
C14 N5 C20 107.4(5) . . ?
C14 N5 C21 125.8(5) . . ?
C20 N5 C21 126.8(5) . . ?
C23 N6 Zn2 102.0(3) . . ?
C24 N6 Zn2 106.0(3) . . ?
C24 N6 C23 115.3(5) . . ?
C34 N6 Zn2 107.3(3) . . ?
C34 N6 C23 111.9(4) . . ?
C34 N6 C24 113.2(4) . . ?
C25 N7 Zn2 119.7(4) . . ?
C25 N7 C26 106.4(5) . . ?
C26 N7 Zn2 133.6(4) . . ?
C25 N8 C31 107.1(5) . . ?
C25 N8 C32 126.9(5) . . ?
C31 N8 C32 126.0(5) . . ?
C35 N9 Zn2 119.9(4) . . ?
C35 N9 C36 105.5(5) . . ?
C36 N9 Zn2 133.8(4) . . ?
C35 N10 C41 106.0(5) . . ?
C35 N10 C42 127.4(6) . . ?
C41 N10 C42 126.5(5) . . ?
O1 C1 H1 109.2 . . ?
O1 C1 C2 108.9(4) . . ?
O1 C1 C23 108.9(5) . . ?
C2 C1 H1 109.2 . . ?
C23 C1 H1 109.2 . . ?
C23 C1 C2 111.4(5) . . ?
N1 C2 C1 107.9(5) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
N1 C3 C4 107.5(5) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
N2 C4 N3 112.7(5) . . ?
N2 C4 C3 124.2(5) . . ?
N3 C4 C3 123.1(5) . . ?
N2 C5 C10 108.2(5) . . ?
C6 C5 N2 131.1(5) . . ?
C6 C5 C10 120.7(5) . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.1(6) . . ?
C7 C6 H6 121.5 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(6) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.6(6) . . ?
C10 C9 H9 121.7 . . ?
N3 C10 C5 106.4(5) . . ?
N3 C10 C9 131.5(6) . . ?
C9 C10 C5 122.1(6) . . ?
N3 C11 H11A 107.4 . . ?
N3 C11 H11B 107.4 . . ?
N3 C11 H11C 107.2 . . ?
N3 C11 H11D 107.2 . . ?
H11A C11 H11B 106.9 . . ?
H11C C11 H11D 106.8 . . ?
C12A C11 N3 119.9(10) . . ?
C12A C11 H11A 107.4 . . ?
C12A C11 H11B 107.4 . . ?
C12B C11 N3 120.6(11) . . ?
C12B C11 H11C 107.2 . . ?
C12B C11 H11D 107.2 . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.4(5) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 N5 111.9(5) . . ?
N4 C14 C13 124.8(5) . . ?
N5 C14 C13 123.3(5) . . ?
C16 C15 N4 130.7(5) . . ?
C20 C15 N4 108.5(5) . . ?
C20 C15 C16 120.8(5) . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.2(6) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.0(6) . . ?
C20 C19 H19 121.5 . . ?
N5 C20 C19 132.1(6) . . ?
C15 C20 N5 106.4(5) . . ?
C15 C20 C19 121.5(6) . . ?
N5 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
N5 C21 C22 111.7(5) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
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 C23 C1 109.5(5) . . ?
N6 C23 H23A 109.8 . . ?
N6 C23 H23B 109.8 . . ?
C1 C23 H23A 109.8 . . ?
C1 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 H24A 109.9 . . ?
N6 C24 H24B 109.9 . . ?
N6 C24 C25 108.8(5) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
N7 C25 N8 111.4(5) . . ?
N7 C25 C24 123.3(5) . . ?
N8 C25 C24 125.3(5) . . ?
N7 C26 C27 130.3(5) . . ?
N7 C26 C31 108.8(5) . . ?
C31 C26 C27 120.7(5) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.7(6) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.6(6) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 122.1 . . ?
C29 C30 C31 115.8(6) . . ?
C31 C30 H30 122.1 . . ?
N8 C31 C26 106.2(5) . . ?
N8 C31 C30 131.4(6) . . ?
C30 C31 C26 122.3(6) . . ?
N8 C32 H32A 109.3 . . ?
N8 C32 H32B 109.3 . . ?
N8 C32 H32C 110.0 . . ?
N8 C32 H32D 110.0 . . ?
N8 C32 C33A 111.5(7) . . ?
N8 C32 C33B 108.3(8) . . ?
H32A C32 H32B 108.0 . . ?
H32C C32 H32D 108.4 . . ?
C33A C32 H32A 109.3 . . ?
C33A C32 H32B 109.3 . . ?
C33B C32 H32C 110.0 . . ?
C33B C32 H32D 110.0 . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N6 C34 H34A 109.7 . . ?
N6 C34 H34B 109.7 . . ?
N6 C34 C35 109.8(4) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
N9 C35 N10 112.8(5) . . ?
N9 C35 C34 123.4(5) . . ?
N10 C35 C34 123.6(5) . . ?
N9 C36 C37 130.3(6) . . ?
C41 C36 N9 109.0(5) . . ?
C41 C36 C37 120.7(6) . . ?
C36 C37 H37 118.0 . . ?
C36 C37 H37A 125.8 . . ?
C36 C37 C38B 108.4(9) . . ?
C38A C37 C36 124.0(8) . . ?
C38A C37 H37 118.0 . . ?
C38B C37 H37A 125.8 . . ?
C37 C38A H38A 122.5 . . ?
C37 C38A C39A 114.9(11) . . ?
C39A C38A H38A 122.5 . . ?
C37 C38B H38B 115.1 . . ?
C39B C38B C37 129.8(15) . . ?
C39B C38B H38B 115.1 . . ?
C38A C39A H39A 118.5 . . ?
C38A C39A C40A 123.1(12) . . ?
C40A C39A H39A 118.5 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B C38B 119.9(15) . . ?
C40B C39B H39B 120.0 . . ?
C39A C40A H40A 119.5 . . ?
C39A C40A C41 121.0(11) . . ?
C41 C40A H40A 119.5 . . ?
C39B C40B H40B 125.2 . . ?
C39B C40B C41 109.5(13) . . ?
C41 C40B H40B 125.2 . . ?
N10 C41 C40A 136.7(8) . . ?
N10 C41 C40B 121.9(9) . . ?
C36 C41 N10 106.6(5) . . ?
C36 C41 C40A 116.0(8) . . ?
C36 C41 C40B 130.4(9) . . ?
N10 C42 H42A 109.4 . . ?
N10 C42 H42B 109.4 . . ?
N10 C42 C43 111.1(6) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
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 . . ?
S1 C44 H44A 109.1 . . ?
S1 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 S1 112.3(7) . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
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 . . ?
F1B B1 F4B 111.2(8) . . ?
F2 B1 F1A 99.0(6) . . ?
F2 B1 F1B 115.3(8) . . ?
F2 B1 F3 109.4(5) . . ?
F2 B1 F4B 97.6(7) . . ?
F3 B1 F1A 107.4(6) . . ?
F3 B1 F1B 112.5(7) . . ?
F3 B1 F4B 109.8(8) . . ?
F4A B1 F1A 110.8(7) . . ?
F4A B1 F2 118.2(6) . . ?
F4A B1 F3 111.0(7) . . ?
F5A B2A F6A 102(4) . . ?
F5A B2A F7A 114(2) . . ?
F5A B2A F8A 110(4) . . ?
F6A B2A F7A 123.0(15) . . ?
F8A B2A F6A 113.2(16) . . ?
F8A B2A F7A 94.2(12) . . ?
F5B B2B F6B 116(6) . . ?
F5B B2B F7B 100(4) . . ?
F5B B2B F8B 117(5) . . ?
F7B B2B F6B 98.8(17) . . ?
F7B B2B F8B 105.2(18) . . ?
F8B B2B F6B 115(2) . . ?

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 C45 -73.2(7) . . . . ?
Zn1 O1 C1 C2 -34.1(6) . . . . ?
Zn1 O1 C1 C23 -155.7(4) . . . . ?
Zn1 N1 C2 C1 -43.8(5) . . . . ?
Zn1 N1 C3 C4 -27.2(5) . . . . ?
Zn1 N1 C13 C14 -22.3(5) . . . . ?
Zn1 N2 C4 N3 -169.5(4) . . . . ?
Zn1 N2 C4 C3 9.1(7) . . . . ?
Zn1 N2 C5 C6 -13.4(9) . . . . ?
Zn1 N2 C5 C10 165.9(4) . . . . ?
Zn1 N4 C14 N5 -177.6(3) . . . . ?
Zn1 N4 C14 C13 0.2(7) . . . . ?
Zn1 N4 C15 C16 -3.7(9) . . . . ?
Zn1 N4 C15 C20 177.1(4) . . . . ?
Zn2 S1 C44 C45 -173.2(6) . . . . ?
Zn2 O1 C1 C2 161.3(3) . . . . ?
Zn2 O1 C1 C23 39.7(6) . . . . ?
Zn2 N6 C23 C1 39.6(5) . . . . ?
Zn2 N6 C24 C25 26.1(5) . . . . ?
Zn2 N6 C34 C35 16.8(5) . . . . ?
Zn2 N7 C25 N8 -175.8(3) . . . . ?
Zn2 N7 C25 C24 4.5(7) . . . . ?
Zn2 N7 C26 C27 -0.5(9) . . . . ?
Zn2 N7 C26 C31 174.2(4) . . . . ?
Zn2 N9 C35 N10 -168.7(4) . . . . ?
Zn2 N9 C35 C34 16.1(7) . . . . ?
Zn2 N9 C36 C37 -14.5(11) . . . . ?
Zn2 N9 C36 C41 166.2(4) . . . . ?
O1 C1 C2 N1 52.5(6) . . . . ?
O1 C1 C23 N6 -53.0(6) . . . . ?
N1 C3 C4 N2 15.1(8) . . . . ?
N1 C3 C4 N3 -166.3(5) . . . . ?
N1 C13 C14 N4 17.5(8) . . . . ?
N1 C13 C14 N5 -165.0(5) . . . . ?
N2 C5 C6 C7 177.8(5) . . . . ?
N2 C5 C10 N3 0.6(6) . . . . ?
N2 C5 C10 C9 -178.6(6) . . . . ?
N4 C15 C16 C17 179.9(5) . . . . ?
N4 C15 C20 N5 0.2(6) . . . . ?
N4 C15 C20 C19 180.0(5) . . . . ?
N6 C24 C25 N7 -23.7(7) . . . . ?
N6 C24 C25 N8 156.7(5) . . . . ?
N6 C34 C35 N9 -23.1(7) . . . . ?
N6 C34 C35 N10 162.2(5) . . . . ?
N7 C26 C27 C28 174.6(6) . . . . ?
N7 C26 C31 N8 0.2(6) . . . . ?
N7 C26 C31 C30 -176.6(5) . . . . ?
N9 C36 C37 C38A -175.2(9) . . . . ?
N9 C36 C37 C38B 171.8(9) . . . . ?
N9 C36 C41 N10 2.6(7) . . . . ?
N9 C36 C41 C40A 174.9(7) . . . . ?
N9 C36 C41 C40B -165.2(10) . . . . ?
C2 N1 C3 C4 -140.7(5) . . . . ?
C2 N1 C13 C14 89.3(6) . . . . ?
C2 C1 C23 N6 -173.0(5) . . . . ?
C3 N1 C2 C1 72.7(6) . . . . ?
C3 N1 C13 C14 -140.6(5) . . . . ?
C4 N2 C5 C6 -179.4(6) . . . . ?
C4 N2 C5 C10 -0.1(6) . . . . ?
C4 N3 C10 C5 -0.9(7) . . . . ?
C4 N3 C10 C9 178.2(7) . . . . ?
C4 N3 C11 C12A -93.5(12) . . . . ?
C4 N3 C11 C12B 93.8(14) . . . . ?
C5 N2 C4 N3 -0.4(6) . . . . ?
C5 N2 C4 C3 178.2(5) . . . . ?
C5 C6 C7 C8 0.6(9) . . . . ?
C6 C5 C10 N3 -180.0(5) . . . . ?
C6 C5 C10 C9 0.8(9) . . . . ?
C6 C7 C8 C9 0.9(10) . . . . ?
C7 C8 C9 C10 -1.5(10) . . . . ?
C8 C9 C10 N3 -178.3(7) . . . . ?
C8 C9 C10 C5 0.7(10) . . . . ?
C10 N3 C4 N2 0.8(7) . . . . ?
C10 N3 C4 C3 -177.8(6) . . . . ?
C10 N3 C11 C12A 80.4(13) . . . . ?
C10 N3 C11 C12B -92.4(14) . . . . ?
C10 C5 C6 C7 -1.4(8) . . . . ?
C11 N3 C4 N2 175.6(7) . . . . ?
C11 N3 C4 C3 -3.1(11) . . . . ?
C11 N3 C10 C5 -175.8(7) . . . . ?
C11 N3 C10 C9 3.4(12) . . . . ?
C13 N1 C2 C1 -157.4(5) . . . . ?
C13 N1 C3 C4 90.1(6) . . . . ?
C14 N4 C15 C16 178.7(6) . . . . ?
C14 N4 C15 C20 -0.5(6) . . . . ?
C14 N5 C20 C15 0.1(6) . . . . ?
C14 N5 C20 C19 -179.5(6) . . . . ?
C14 N5 C21 C22 87.6(7) . . . . ?
C15 N4 C14 N5 0.6(6) . . . . ?
C15 N4 C14 C13 178.4(5) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C15 C20 N5 -179.0(5) . . . . ?
C16 C15 C20 C19 0.7(8) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 N5 179.7(6) . . . . ?
C18 C19 C20 C15 0.1(9) . . . . ?
C20 N5 C14 N4 -0.5(6) . . . . ?
C20 N5 C14 C13 -178.3(5) . . . . ?
C20 N5 C21 C22 -90.5(7) . . . . ?
C20 C15 C16 C17 -0.9(8) . . . . ?
C21 N5 C14 N4 -178.9(5) . . . . ?
C21 N5 C14 C13 3.3(9) . . . . ?
C21 N5 C20 C15 178.5(5) . . . . ?
C21 N5 C20 C19 -1.1(10) . . . . ?
C23 N6 C24 C25 138.0(5) . . . . ?
C23 N6 C34 C35 -94.3(5) . . . . ?
C23 C1 C2 N1 172.5(5) . . . . ?
C24 N6 C23 C1 -74.7(6) . . . . ?
C24 N6 C34 C35 133.3(5) . . . . ?
C25 N7 C26 C27 -174.2(6) . . . . ?
C25 N7 C26 C31 0.5(6) . . . . ?
C25 N8 C31 C26 -0.9(6) . . . . ?
C25 N8 C31 C30 175.6(6) . . . . ?
C25 N8 C32 C33A 97.2(9) . . . . ?
C25 N8 C32 C33B -89.2(11) . . . . ?
C26 N7 C25 N8 -1.1(6) . . . . ?
C26 N7 C25 C24 179.3(5) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C27 C26 C31 N8 175.5(5) . . . . ?
C27 C26 C31 C30 -1.4(9) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C31 -0.2(9) . . . . ?
C29 C30 C31 N8 -174.8(6) . . . . ?
C29 C30 C31 C26 1.2(9) . . . . ?
C31 N8 C25 N7 1.2(6) . . . . ?
C31 N8 C25 C24 -179.1(5) . . . . ?
C31 N8 C32 C33A -83.9(9) . . . . ?
C31 N8 C32 C33B 89.7(11) . . . . ?
C31 C26 C27 C28 0.5(8) . . . . ?
C32 N8 C25 N7 -179.7(5) . . . . ?
C32 N8 C25 C24 -0.1(9) . . . . ?
C32 N8 C31 C26 -179.9(5) . . . . ?
C32 N8 C31 C30 -3.5(10) . . . . ?
C34 N6 C23 C1 154.0(5) . . . . ?
C34 N6 C24 C25 -91.3(5) . . . . ?
C35 N9 C36 C37 176.2(7) . . . . ?
C35 N9 C36 C41 -3.1(7) . . . . ?
C35 N10 C41 C36 -1.1(7) . . . . ?
C35 N10 C41 C40A -171.0(10) . . . . ?
C35 N10 C41 C40B 168.0(9) . . . . ?
C35 N10 C42 C43 -99.6(8) . . . . ?
C36 N9 C35 N10 2.4(6) . . . . ?
C36 N9 C35 C34 -172.8(5) . . . . ?
C36 C37 C38A C39A -4.0(15) . . . . ?
C36 C37 C38B C39B 2.9(19) . . . . ?
C37 C36 C41 N10 -176.7(6) . . . . ?
C37 C36 C41 C40A -4.4(11) . . . . ?
C37 C36 C41 C40B 15.4(14) . . . . ?
C37 C38A C39A C40A 5.0(18) . . . . ?
C37 C38B C39B C40B 0(3) . . . . ?
C38A C39A C40A C41 -6.1(18) . . . . ?
C38B C39B C40B C41 4(2) . . . . ?
C39A C40A C41 N10 174.6(9) . . . . ?
C39A C40A C41 C36 5.5(14) . . . . ?
C39B C40B C41 N10 -177.7(9) . . . . ?
C39B C40B C41 C36 -11.4(17) . . . . ?
C41 N10 C35 N9 -0.8(7) . . . . ?
C41 N10 C35 C34 174.4(5) . . . . ?
C41 N10 C42 C43 81.7(8) . . . . ?
C41 C36 C37 C38A 4.0(12) . . . . ?
C41 C36 C37 C38B -9.1(11) . . . . ?
C42 N10 C35 N9 -179.7(5) . . . . ?
C42 N10 C35 C34 -4.6(9) . . . . ?
C42 N10 C41 C36 177.8(6) . . . . ?
C42 N10 C41 C40A 7.9(14) . . . . ?
C42 N10 C41 C40B -13.1(12) . . . . ?

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

data_Zn2Acetate
_database_code_depnum_ccdc_archive 'CCDC 2049013'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H52 N10 O3 Zn2, 2(B F4)'
_chemical_formula_sum            'C45 H52 B2 F8 N10 O3 Zn2'
_chemical_formula_weight         1085.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.9245(12)
_cell_length_b                   22.212(2)
_cell_length_c                   15.4664(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.075(3)
_cell_angle_gamma                90
_cell_volume                     4764.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0534
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46726
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_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_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7174
_reflns_number_total             8427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.066
_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)+(0.0685P)²+34.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F4B-B1 \\sim F4A-B1 \\sim F3B-B1 \\sim F3A-B1 \\sim F2B-B1 \\sim
F2A-B1
 with sigma of 0.02
 F5-B2A \\sim F5-B2B \\sim F6A-B2A \\sim F8A-B2A \\sim F8B-B2B \\sim F6B-B2B
\\sim F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2B) = Uanis(F2A) = Uanis(F4B) = Uanis(F4A) = Uanis(F3A) =
Uanis(F3B)
Uanis(B2A) = Uanis(B2B)
Uanis(F5) = Uanis(F6A) = Uanis(F6B) = Uanis(F8B) = Uanis(F8A) = Uanis(F7A) =
Uanis(F7B)
4. Others
 Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F6B)=Sof(F8B)=Sof(B2B)=Sof(F7B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F6A)=Sof(F8A)=Sof(B2A)=Sof(F7A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B)
5.c 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)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91869(5) 0.71791(3) 0.37266(4) 0.02619(19) Uani 1 1 d . . . . .
Zn2 Zn 0.86726(5) 0.70484(3) 0.59060(4) 0.02476(19) Uani 1 1 d . . . . .
O1 O 0.9124(3) 0.67293(17) 0.4820(3) 0.0266(8) Uani 1 1 d . . . . .
O2 O 0.8844(3) 0.79929(18) 0.4169(3) 0.0331(10) Uani 1 1 d . . . . .
O3 O 0.8608(3) 0.79196(18) 0.5587(3) 0.0325(9) Uani 1 1 d . . . . .
N1 N 0.9693(3) 0.6206(2) 0.3302(3) 0.0293(11) Uani 1 1 d . . . . .
N2 N 1.0518(4) 0.7345(2) 0.3345(4) 0.0370(12) Uani 1 1 d . . . . .
N3 N 1.1980(4) 0.7001(3) 0.3147(4) 0.0447(14) Uani 1 1 d . . . . .
N4 N 0.8320(3) 0.7005(2) 0.2640(3) 0.0267(10) Uani 1 1 d . . . . .
N5 N 0.7728(4) 0.6406(2) 0.1574(3) 0.0360(12) Uani 1 1 d . . . . .
N6 N 0.8805(3) 0.6020(2) 0.6292(3) 0.0292(11) Uani 1 1 d . . . . .
N7 N 0.9594(3) 0.7069(2) 0.6997(3) 0.0260(10) Uani 1 1 d . . . . .
N8 N 1.0365(4) 0.6629(2) 0.8156(3) 0.0309(11) Uani 1 1 d . . . . .
N9 N 0.7301(3) 0.6819(2) 0.6120(3) 0.0299(11) Uani 1 1 d . . . . .
N10 N 0.6136(4) 0.6120(3) 0.6071(4) 0.0445(15) Uani 1 1 d . . . . .
C1 C 0.9193(4) 0.6094(2) 0.4772(4) 0.0283(13) Uani 1 1 d . . . . .
H1 H 0.854086 0.593964 0.455689 0.034 Uiso 1 1 calc R . . . .
C2 C 0.9448(5) 0.5820(3) 0.5625(4) 0.0383(15) Uani 1 1 d . . . . .
H2A H 1.012257 0.592661 0.582350 0.046 Uiso 1 1 calc R . . . .
H2B H 0.941107 0.537663 0.556879 0.046 Uiso 1 1 calc R . . . .
C3 C 0.7854(4) 0.5742(3) 0.6180(5) 0.0417(16) Uani 1 1 d . . . . .
H3A H 0.776577 0.546803 0.667218 0.050 Uiso 1 1 calc R . . . .
H3B H 0.778765 0.550354 0.563731 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7103(5) 0.6233(3) 0.6142(5) 0.0392(15) Uani 1 1 d . . . . .
C5 C 0.6406(4) 0.7113(3) 0.6035(4) 0.0300(13) Uani 1 1 d . . . . .
C6 C 0.6189(5) 0.7724(3) 0.5958(4) 0.0338(14) Uani 1 1 d . . . . .
H6 H 0.667902 0.802234 0.599614 0.041 Uiso 1 1 calc R . . . .
C7 C 0.5219(5) 0.7874(3) 0.5822(4) 0.0391(15) Uani 1 1 d . . . . .
H7 H 0.504102 0.828475 0.575170 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4497(5) 0.7434(3) 0.5785(4) 0.0426(16) Uani 1 1 d . . . . .
H8 H 0.384217 0.755556 0.568772 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4704(5) 0.6829(4) 0.5885(5) 0.0459(17) Uani 1 1 d . . . . .
H9 H 0.421097 0.653290 0.587335 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5681(5) 0.6678(3) 0.6004(4) 0.0387(15) Uani 1 1 d . . . . .
C11 C 0.5645(6) 0.5507(4) 0.6003(6) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.503540 0.553442 0.562345 0.069 Uiso 1 1 calc R . . . .
H11B H 0.606923 0.521043 0.574737 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5443(6) 0.5312(4) 0.6890(6) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.506386 0.493982 0.685083 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.507958 0.562740 0.716093 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.605304 0.524063 0.724125 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.9312(5) 0.5968(3) 0.7151(5) 0.0409(16) Uani 1 1 d . . . . .
H13A H 0.981372 0.565253 0.714627 0.049 Uiso 1 1 calc R . . . .
H13B H 0.885375 0.584876 0.757383 0.049 Uiso 1 1 calc R . . . .
C14 C 0.9771(4) 0.6556(3) 0.7418(4) 0.0288(13) Uani 1 1 d . . . . .
C15 C 1.0115(4) 0.7510(3) 0.7487(4) 0.0269(12) Uani 1 1 d . . . . .
C16 C 1.0193(4) 0.8126(3) 0.7353(4) 0.0313(13) Uani 1 1 d . . . . .
H16 H 0.986875 0.831757 0.686157 0.038 Uiso 1 1 calc R . . . .
C17 C 1.0764(5) 0.8450(3) 0.7969(4) 0.0369(15) Uani 1 1 d . . . . .
H17 H 1.081828 0.887334 0.790231 0.044 Uiso 1 1 calc R . . . .
C18 C 1.1266(5) 0.8170(3) 0.8689(4) 0.0365(14) Uani 1 1 d . . . . .
H18 H 1.165472 0.840667 0.909478 0.044 Uiso 1 1 calc R . . . .
C19 C 1.1200(4) 0.7557(3) 0.8815(4) 0.0353(14) Uani 1 1 d . . . . .
H19 H 1.154480 0.736272 0.929405 0.042 Uiso 1 1 calc R . . . .
C20 C 1.0607(4) 0.7237(3) 0.8207(4) 0.0305(13) Uani 1 1 d . . . . .
C21 C 1.0680(5) 0.6157(3) 0.8789(4) 0.0364(14) Uani 1 1 d . . . . .
H21A H 1.017047 0.584647 0.879013 0.044 Uiso 1 1 calc R . . . .
H21B H 1.076413 0.633692 0.937616 0.044 Uiso 1 1 calc R . . . .
C22 C 1.1608(5) 0.5862(4) 0.8595(5) 0.054(2) Uani 1 1 d . . . . .
H22A H 1.153057 0.568324 0.801383 0.082 Uiso 1 1 calc GR . . . .
H22B H 1.177399 0.554597 0.902524 0.082 Uiso 1 1 calc GR . . . .
H22C H 1.212314 0.616317 0.862068 0.082 Uiso 1 1 calc GR . . . .
C23 C 0.9879(5) 0.5911(3) 0.4120(5) 0.0402(15) Uani 1 1 d . . . . .
H23A H 1.054559 0.600453 0.435845 0.048 Uiso 1 1 calc R . . . .
H23B H 0.983326 0.547065 0.403081 0.048 Uiso 1 1 calc R . . . .
C24 C 0.8901(5) 0.5955(3) 0.2728(5) 0.0438(17) Uani 1 1 d . . . . .
H24A H 0.848945 0.569906 0.306702 0.053 Uiso 1 1 calc R . . . .
H24B H 0.916402 0.570096 0.227831 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8313(5) 0.6456(3) 0.2304(4) 0.0325(13) Uani 1 1 d . . . . .
C26 C 0.7703(4) 0.7346(3) 0.2082(4) 0.0250(12) Uani 1 1 d . . . . .
C27 C 0.7502(4) 0.7959(3) 0.2065(4) 0.0275(12) Uani 1 1 d . . . . .
H27 H 0.777180 0.821900 0.250933 0.033 Uiso 1 1 calc R . . . .
C28 C 0.6900(4) 0.8177(3) 0.1384(4) 0.0324(13) Uani 1 1 d . . . . .
H28 H 0.675094 0.859403 0.136074 0.039 Uiso 1 1 calc R . . . .
C29 C 0.6499(5) 0.7793(3) 0.0718(4) 0.0356(14) Uani 1 1 d . . . . .
H29 H 0.607938 0.795516 0.025901 0.043 Uiso 1 1 calc R . . . .
C30 C 0.6708(5) 0.7188(3) 0.0725(4) 0.0352(14) Uani 1 1 d . . . . .
H30 H 0.644231 0.692819 0.027709 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7318(4) 0.6972(3) 0.1407(4) 0.0301(13) Uani 1 1 d . . . . .
C32 C 0.7560(6) 0.5865(3) 0.1032(5) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.812926 0.559779 0.111809 0.062 Uiso 1 1 calc R . . . .
H32B H 0.748433 0.598546 0.041334 0.062 Uiso 1 1 calc R . . . .
C33 C 0.6666(7) 0.5522(4) 0.1250(7) 0.075(3) Uani 1 1 d . . . . .
H33A H 0.655171 0.518389 0.084609 0.112 Uiso 1 1 calc GR . . . .
H33B H 0.610778 0.579174 0.119817 0.112 Uiso 1 1 calc GR . . . .
H33C H 0.676459 0.536804 0.184500 0.112 Uiso 1 1 calc GR . . . .
C34 C 1.0560(5) 0.6302(3) 0.2837(5) 0.0440(16) Uani 1 1 d . . . . .
H34A H 1.037938 0.631458 0.220364 0.053 Uiso 1 1 calc R . . . .
H34B H 1.101784 0.596537 0.295952 0.053 Uiso 1 1 calc R . . . .
C35 C 1.1026(5) 0.6885(3) 0.3130(5) 0.0432(16) Uani 1 1 d . . . . .
C36 C 1.1184(5) 0.7815(3) 0.3484(4) 0.0384(15) Uani 1 1 d . . . . .
C37 C 1.1028(5) 0.8421(3) 0.3639(4) 0.0407(16) Uani 1 1 d . . . . .
H37 H 1.039690 0.857992 0.365998 0.049 Uiso 1 1 calc R . . . .
C38 C 1.1840(5) 0.8784(3) 0.3760(5) 0.0469(18) Uani 1 1 d . . . . .
H38 H 1.176355 0.920258 0.386110 0.056 Uiso 1 1 calc R . . . .
C39 C 1.2759(5) 0.8550(4) 0.3738(5) 0.0478(18) Uani 1 1 d . . . . .
H39 H 1.329772 0.880913 0.385930 0.057 Uiso 1 1 calc R . . . .
C40 C 1.2920(5) 0.7955(4) 0.3547(5) 0.0493(19) Uani 1 1 d . . . . .
H40 H 1.355052 0.779676 0.352275 0.059 Uiso 1 1 calc R . . . .
C41 C 1.2097(5) 0.7600(3) 0.3391(4) 0.0408(16) Uani 1 1 d . . . . .
C42 C 1.2749(5) 0.6593(4) 0.2943(5) 0.0519(19) Uani 1 1 d . . . . .
H42A H 1.323881 0.681905 0.264735 0.062 Uiso 1 1 calc R . . . .
H42B H 1.248082 0.627512 0.254350 0.062 Uiso 1 1 calc R . . . .
C43 C 1.3203(7) 0.6317(5) 0.3737(7) 0.075(3) Uani 1 1 d . . . . .
H43A H 1.367894 0.601916 0.358509 0.112 Uiso 1 1 calc GR . . . .
H43B H 1.270947 0.611920 0.405023 0.112 Uiso 1 1 calc GR . . . .
H43C H 1.352445 0.662918 0.410565 0.112 Uiso 1 1 calc GR . . . .
C44 C 0.8752(4) 0.8209(3) 0.4910(4) 0.0315(14) Uani 1 1 d . . . . .
C45 C 0.8803(6) 0.8887(3) 0.5015(5) 0.0464(18) Uani 1 1 d . . . . .
H45A H 0.940534 0.899579 0.535468 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.825411 0.902547 0.531757 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.878164 0.907672 0.444229 0.070 Uiso 1 1 calc GR . . . .
F1 F 0.2962(4) 0.4623(2) 0.6011(4) 0.0762(10) Uani 1 1 d D . . . .
F2A F 0.3248(6) 0.5528(4) 0.5532(7) 0.0762(10) Uani 0.609(5) 1 d D . P A 1
F2B F 0.3291(9) 0.5672(5) 0.6322(11) 0.0762(10) Uani 0.391(5) 1 d D . P A 2
F3A F 0.2874(6) 0.5420(4) 0.6853(6) 0.0762(10) Uani 0.609(5) 1 d D . P A 1
F3B F 0.1976(9) 0.5282(6) 0.6633(9) 0.0762(10) Uani 0.391(5) 1 d D . P A 2
F4A F 0.1707(6) 0.5252(4) 0.5808(8) 0.0762(10) Uani 0.609(5) 1 d D . P A 1
F4B F 0.1978(9) 0.5345(6) 0.5314(10) 0.0762(10) Uani 0.391(5) 1 d D . P A 2
B1 B 0.2661(4) 0.5213(3) 0.6026(5) 0.0384(17) Uani 1 1 d D . . . .
F5 F 0.6551(4) 0.9129(2) 0.6044(3) 0.0693(10) Uani 1 1 d D . . . .
F6A F 0.6899(8) 0.9845(5) 0.7065(7) 0.0693(10) Uani 0.609(5) 1 d D . P A 1
F6B F 0.7204(12) 0.9793(8) 0.6996(12) 0.0693(10) Uani 0.391(5) 1 d D . P A 2
F8A F 0.6531(7) 1.0134(4) 0.5668(6) 0.0693(10) Uani 0.609(5) 1 d D . P A 1
F8B F 0.6934(11) 0.9991(6) 0.5562(9) 0.0693(10) Uani 0.391(5) 1 d D . P A 2
B2A B 0.6387(11) 0.9706(5) 0.6281(9) 0.067(4) Uani 0.609(5) 1 d D . P A 1
B2B B 0.6593(15) 0.9723(6) 0.6261(12) 0.067(4) Uani 0.391(5) 1 d D . P A 2
F7A F 0.5395(7) 0.9744(4) 0.6420(6) 0.0693(10) Uani 0.609(5) 1 d D . P A 1
F7B F 0.5705(12) 0.9956(6) 0.6453(10) 0.0693(10) Uani 0.391(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.973(4) . ?
Zn1 O2 2.005(4) . ?
Zn1 N1 2.384(5) . ?
Zn1 N2 2.028(5) . ?
Zn1 N4 2.018(5) . ?
Zn2 O1 1.976(4) . ?
Zn2 O3 1.997(4) . ?
Zn2 N6 2.365(5) . ?
Zn2 N7 2.029(5) . ?
Zn2 N9 2.033(5) . ?
O1 C1 1.416(7) . ?
O2 C44 1.259(8) . ?
O3 C44 1.260(8) . ?
N1 C23 1.429(8) . ?
N1 C24 1.463(8) . ?
N1 C34 1.474(8) . ?
N2 C35 1.302(9) . ?
N2 C36 1.401(8) . ?
N3 C35 1.352(9) . ?
N3 C41 1.388(9) . ?
N3 C42 1.458(9) . ?
N4 C25 1.325(8) . ?
N4 C26 1.388(7) . ?
N5 C25 1.337(8) . ?
N5 C31 1.394(8) . ?
N5 C32 1.472(8) . ?
N6 C2 1.492(8) . ?
N6 C3 1.457(8) . ?
N6 C13 1.453(8) . ?
N7 C14 1.324(7) . ?
N7 C15 1.399(7) . ?
N8 C14 1.359(8) . ?
N8 C20 1.392(8) . ?
N8 C21 1.475(8) . ?
N9 C4 1.331(8) . ?
N9 C5 1.403(7) . ?
N10 C4 1.364(8) . ?
N10 C10 1.391(9) . ?
N10 C11 1.524(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.469(9) . ?
C1 C23 1.504(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(9) . ?
C5 C6 1.391(9) . ?
C5 C10 1.397(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.489(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(9) . ?
C15 C16 1.391(8) . ?
C15 C20 1.393(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.498(9) . ?
C26 C27 1.390(8) . ?
C26 C31 1.403(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.523(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.500(10) . ?
C36 C37 1.388(10) . ?
C36 C41 1.378(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.465(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.514(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F1 B1 1.377(7) . ?
F2A B1 1.360(9) . ?
F2B B1 1.396(11) . ?
F3A B1 1.369(10) . ?
F3B B1 1.406(11) . ?
F4A B1 1.344(9) . ?
F4B B1 1.420(11) . ?
F5 B2A 1.358(11) . ?
F5 B2B 1.361(13) . ?
F6A B2A 1.387(12) . ?
F6B B2B 1.367(13) . ?
F8A B2A 1.370(11) . ?
F8B B2B 1.356(13) . ?
B2A F7A 1.420(12) . ?
B2B F7B 1.396(13) . ?

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 O2 97.70(17) . . ?
O1 Zn1 N1 79.27(16) . . ?
O1 Zn1 N2 116.9(2) . . ?
O1 Zn1 N4 123.26(18) . . ?
O2 Zn1 N1 175.24(18) . . ?
O2 Zn1 N2 100.8(2) . . ?
O2 Zn1 N4 108.29(18) . . ?
N2 Zn1 N1 77.53(19) . . ?
N4 Zn1 N1 76.47(18) . . ?
N4 Zn1 N2 106.7(2) . . ?
O1 Zn2 O3 98.52(17) . . ?
O1 Zn2 N6 81.04(17) . . ?
O1 Zn2 N7 119.33(17) . . ?
O1 Zn2 N9 115.01(18) . . ?
O3 Zn2 N6 178.12(17) . . ?
O3 Zn2 N7 101.25(18) . . ?
O3 Zn2 N9 105.13(18) . . ?
N7 Zn2 N6 77.44(18) . . ?
N7 Zn2 N9 113.87(19) . . ?
N9 Zn2 N6 76.68(18) . . ?
Zn1 O1 Zn2 126.05(19) . . ?
C1 O1 Zn1 116.8(3) . . ?
C1 O1 Zn2 115.5(3) . . ?
C44 O2 Zn1 134.5(4) . . ?
C44 O3 Zn2 133.9(4) . . ?
C23 N1 Zn1 101.9(4) . . ?
C23 N1 C24 115.5(5) . . ?
C23 N1 C34 114.0(5) . . ?
C24 N1 Zn1 106.7(4) . . ?
C24 N1 C34 111.4(5) . . ?
C34 N1 Zn1 106.2(4) . . ?
C35 N2 Zn1 117.6(4) . . ?
C35 N2 C36 104.9(5) . . ?
C36 N2 Zn1 134.4(4) . . ?
C35 N3 C41 106.3(6) . . ?
C35 N3 C42 128.1(6) . . ?
C41 N3 C42 125.7(6) . . ?
C25 N4 Zn1 119.1(4) . . ?
C25 N4 C26 106.0(5) . . ?
C26 N4 Zn1 134.9(4) . . ?
C25 N5 C31 107.0(5) . . ?
C25 N5 C32 127.0(5) . . ?
C31 N5 C32 126.0(5) . . ?
C2 N6 Zn2 98.7(3) . . ?
C3 N6 Zn2 109.2(4) . . ?
C3 N6 C2 112.8(5) . . ?
C13 N6 Zn2 109.1(4) . . ?
C13 N6 C2 109.6(5) . . ?
C13 N6 C3 116.0(5) . . ?
C14 N7 Zn2 117.8(4) . . ?
C14 N7 C15 105.7(5) . . ?
C15 N7 Zn2 136.5(4) . . ?
C14 N8 C20 106.8(5) . . ?
C14 N8 C21 126.6(5) . . ?
C20 N8 C21 126.6(5) . . ?
C4 N9 Zn2 116.7(4) . . ?
C4 N9 C5 106.0(5) . . ?
C5 N9 Zn2 135.0(4) . . ?
C4 N10 C10 106.5(5) . . ?
C4 N10 C11 127.1(6) . . ?
C10 N10 C11 126.2(5) . . ?
O1 C1 H1 107.2 . . ?
O1 C1 C2 112.2(5) . . ?
O1 C1 C23 110.8(5) . . ?
C2 C1 H1 107.2 . . ?
C2 C1 C23 111.9(5) . . ?
C23 C1 H1 107.2 . . ?
N6 C2 H2A 109.1 . . ?
N6 C2 H2B 109.1 . . ?
C1 C2 N6 112.7(5) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N6 C3 H3A 110.0 . . ?
N6 C3 H3B 110.0 . . ?
N6 C3 C4 108.5(5) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N9 C4 N10 112.4(6) . . ?
N9 C4 C3 124.3(6) . . ?
N10 C4 C3 123.1(6) . . ?
C6 C5 N9 130.3(6) . . ?
C6 C5 C10 121.4(6) . . ?
C10 C5 N9 108.3(5) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 C5 116.6(6) . . ?
C7 C6 H6 121.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(6) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.2(7) . . ?
C10 C9 H9 121.9 . . ?
N10 C10 C5 106.9(5) . . ?
N10 C10 C9 131.1(6) . . ?
C5 C10 C9 122.0(6) . . ?
N10 C11 H11A 110.0 . . ?
N10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 N10 108.4(7) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
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 . . ?
N6 C13 H13A 109.6 . . ?
N6 C13 H13B 109.6 . . ?
N6 C13 C14 110.2(5) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N7 C14 N8 112.5(5) . . ?
N7 C14 C13 124.0(5) . . ?
N8 C14 C13 123.4(5) . . ?
C16 C15 N7 130.7(6) . . ?
C16 C15 C20 120.5(5) . . ?
C20 C15 N7 108.8(5) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.2(6) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.8(6) . . ?
C20 C19 H19 121.6 . . ?
N8 C20 C15 106.1(5) . . ?
C19 C20 N8 131.3(6) . . ?
C19 C20 C15 122.6(6) . . ?
N8 C21 H21A 109.0 . . ?
N8 C21 H21B 109.0 . . ?
N8 C21 C22 112.9(5) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
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 . . ?
N1 C23 C1 113.2(5) . . ?
N1 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C1 C23 H23A 108.9 . . ?
C1 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
N1 C24 H24A 109.8 . . ?
N1 C24 H24B 109.8 . . ?
N1 C24 C25 109.6(5) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
N4 C25 N5 112.9(5) . . ?
N4 C25 C24 121.8(6) . . ?
N5 C25 C24 125.2(6) . . ?
N4 C26 C27 131.2(5) . . ?
N4 C26 C31 108.4(5) . . ?
C27 C26 C31 120.2(5) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.9(6) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.4(6) . . ?
C31 C30 H30 121.3 . . ?
N5 C31 C26 105.7(5) . . ?
C30 C31 N5 132.0(6) . . ?
C30 C31 C26 122.1(6) . . ?
N5 C32 H32A 109.2 . . ?
N5 C32 H32B 109.2 . . ?
N5 C32 C33 112.0(7) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.8 . . ?
N1 C34 H34B 109.8 . . ?
N1 C34 C35 109.2(5) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N2 C35 N3 113.6(6) . . ?
N2 C35 C34 121.6(6) . . ?
N3 C35 C34 124.7(6) . . ?
C37 C36 N2 129.7(6) . . ?
C41 C36 N2 109.2(6) . . ?
C41 C36 C37 121.0(6) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 C36 116.7(7) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(7) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.2(6) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 122.1 . . ?
C39 C40 C41 115.7(7) . . ?
C41 C40 H40 122.1 . . ?
N3 C41 C40 131.6(7) . . ?
C36 C41 N3 105.9(6) . . ?
C36 C41 C40 122.5(7) . . ?
N3 C42 H42A 109.6 . . ?
N3 C42 H42B 109.6 . . ?
N3 C42 C43 110.4(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 . . ?
O2 C44 O3 126.7(5) . . ?
O2 C44 C45 118.0(6) . . ?
O3 C44 C45 115.3(6) . . ?
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 . . ?
F1 B1 F2B 121.2(7) . . ?
F1 B1 F3B 109.9(7) . . ?
F1 B1 F4B 111.6(7) . . ?
F2A B1 F1 106.4(6) . . ?
F2A B1 F3A 105.0(7) . . ?
F2B B1 F3B 98.3(10) . . ?
F2B B1 F4B 117.5(9) . . ?
F3A B1 F1 107.2(6) . . ?
F3B B1 F4B 92.8(9) . . ?
F4A B1 F1 110.7(6) . . ?
F4A B1 F2A 117.1(8) . . ?
F4A B1 F3A 109.9(7) . . ?
F5 B2A F6A 111.1(10) . . ?
F5 B2A F8A 115.4(10) . . ?
F5 B2A F7A 106.6(10) . . ?
F6A B2A F7A 106.6(10) . . ?
F8A B2A F6A 110.9(11) . . ?
F8A B2A F7A 105.6(10) . . ?
F5 B2B F6B 109.0(15) . . ?
F5 B2B F7B 113.1(14) . . ?
F6B B2B F7B 106.2(14) . . ?
F8B B2B F5 103.8(12) . . ?
F8B B2B F6B 112.1(16) . . ?
F8B B2B F7B 112.7(15) . . ?

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 C2 161.7(4) . . . . ?
Zn1 O1 C1 C23 35.9(6) . . . . ?
Zn1 O2 C44 O3 -20.7(9) . . . . ?
Zn1 O2 C44 C45 160.3(5) . . . . ?
Zn1 N1 C23 C1 35.6(6) . . . . ?
Zn1 N1 C24 C25 25.6(6) . . . . ?
Zn1 N1 C34 C35 24.3(7) . . . . ?
Zn1 N2 C35 N3 -160.5(5) . . . . ?
Zn1 N2 C35 C34 23.4(9) . . . . ?
Zn1 N2 C36 C37 -28.7(11) . . . . ?
Zn1 N2 C36 C41 155.3(5) . . . . ?
Zn1 N4 C25 N5 -178.3(4) . . . . ?
Zn1 N4 C25 C24 2.4(8) . . . . ?
Zn1 N4 C26 C27 3.7(9) . . . . ?
Zn1 N4 C26 C31 177.7(4) . . . . ?
Zn2 O1 C1 C2 -32.1(6) . . . . ?
Zn2 O1 C1 C23 -157.9(4) . . . . ?
Zn2 O3 C44 O2 12.1(9) . . . . ?
Zn2 O3 C44 C45 -168.8(4) . . . . ?
Zn2 N6 C2 C1 -40.6(6) . . . . ?
Zn2 N6 C3 C4 -18.0(7) . . . . ?
Zn2 N6 C13 C14 -12.7(6) . . . . ?
Zn2 N7 C14 N8 -177.4(4) . . . . ?
Zn2 N7 C14 C13 -1.8(8) . . . . ?
Zn2 N7 C15 C16 -2.3(10) . . . . ?
Zn2 N7 C15 C20 177.7(4) . . . . ?
Zn2 N9 C4 N10 -164.7(5) . . . . ?
Zn2 N9 C4 C3 11.4(9) . . . . ?
Zn2 N9 C5 C6 -17.1(10) . . . . ?
Zn2 N9 C5 C10 160.8(5) . . . . ?
O1 C1 C2 N6 52.0(7) . . . . ?
O1 C1 C23 N1 -49.6(7) . . . . ?
N1 C24 C25 N4 -21.4(9) . . . . ?
N1 C24 C25 N5 159.4(6) . . . . ?
N1 C34 C35 N2 -33.6(10) . . . . ?
N1 C34 C35 N3 150.7(7) . . . . ?
N2 C36 C37 C38 179.5(6) . . . . ?
N2 C36 C41 N3 3.1(7) . . . . ?
N2 C36 C41 C40 -175.8(6) . . . . ?
N4 C26 C27 C28 175.2(6) . . . . ?
N4 C26 C31 N5 -0.5(6) . . . . ?
N4 C26 C31 C30 -177.1(6) . . . . ?
N6 C3 C4 N9 6.7(10) . . . . ?
N6 C3 C4 N10 -177.7(6) . . . . ?
N6 C13 C14 N7 10.9(9) . . . . ?
N6 C13 C14 N8 -173.9(5) . . . . ?
N7 C15 C16 C17 179.2(6) . . . . ?
N7 C15 C20 N8 -1.0(6) . . . . ?
N7 C15 C20 C19 179.2(5) . . . . ?
N9 C5 C6 C7 175.7(6) . . . . ?
N9 C5 C10 N10 0.0(7) . . . . ?
N9 C5 C10 C9 -177.3(6) . . . . ?
C2 N6 C3 C4 -126.6(6) . . . . ?
C2 N6 C13 C14 94.3(6) . . . . ?
C2 C1 C23 N1 -175.6(5) . . . . ?
C3 N6 C2 C1 74.6(7) . . . . ?
C3 N6 C13 C14 -136.5(6) . . . . ?
C4 N9 C5 C6 -178.1(7) . . . . ?
C4 N9 C5 C10 -0.2(7) . . . . ?
C4 N10 C10 C5 0.2(8) . . . . ?
C4 N10 C10 C9 177.2(8) . . . . ?
C4 N10 C11 C12 94.1(9) . . . . ?
C5 N9 C4 N10 0.4(8) . . . . ?
C5 N9 C4 C3 176.5(6) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C6 C5 C10 N10 178.1(6) . . . . ?
C6 C5 C10 C9 0.8(10) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 -1.5(11) . . . . ?
C8 C9 C10 N10 -175.6(7) . . . . ?
C8 C9 C10 C5 1.0(11) . . . . ?
C10 N10 C4 N9 -0.4(8) . . . . ?
C10 N10 C4 C3 -176.5(7) . . . . ?
C10 N10 C11 C12 -91.4(9) . . . . ?
C10 C5 C6 C7 -2.0(9) . . . . ?
C11 N10 C4 N9 175.0(7) . . . . ?
C11 N10 C4 C3 -1.1(12) . . . . ?
C11 N10 C10 C5 -175.2(7) . . . . ?
C11 N10 C10 C9 1.8(13) . . . . ?
C13 N6 C2 C1 -154.5(5) . . . . ?
C13 N6 C3 C4 105.8(6) . . . . ?
C14 N7 C15 C16 -179.8(6) . . . . ?
C14 N7 C15 C20 0.2(6) . . . . ?
C14 N8 C20 C15 1.3(6) . . . . ?
C14 N8 C20 C19 -178.8(6) . . . . ?
C14 N8 C21 C22 91.4(8) . . . . ?
C15 N7 C14 N8 0.6(6) . . . . ?
C15 N7 C14 C13 176.3(6) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C16 C15 C20 N8 179.0(5) . . . . ?
C16 C15 C20 C19 -0.8(9) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 N8 -178.1(6) . . . . ?
C18 C19 C20 C15 1.8(9) . . . . ?
C20 N8 C14 N7 -1.2(7) . . . . ?
C20 N8 C14 C13 -176.9(6) . . . . ?
C20 N8 C21 C22 -89.6(8) . . . . ?
C20 C15 C16 C17 -0.8(8) . . . . ?
C21 N8 C14 N7 177.8(5) . . . . ?
C21 N8 C14 C13 2.2(9) . . . . ?
C21 N8 C20 C15 -177.8(5) . . . . ?
C21 N8 C20 C19 2.1(10) . . . . ?
C23 N1 C24 C25 138.1(6) . . . . ?
C23 N1 C34 C35 -87.0(7) . . . . ?
C23 C1 C2 N6 177.2(5) . . . . ?
C24 N1 C23 C1 -79.7(7) . . . . ?
C24 N1 C34 C35 140.1(6) . . . . ?
C25 N4 C26 C27 -173.2(6) . . . . ?
C25 N4 C26 C31 0.8(6) . . . . ?
C25 N5 C31 C26 0.0(7) . . . . ?
C25 N5 C31 C30 176.1(7) . . . . ?
C25 N5 C32 C33 96.0(9) . . . . ?
C26 N4 C25 N5 -0.8(7) . . . . ?
C26 N4 C25 C24 179.9(6) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C26 C31 N5 174.3(5) . . . . ?
C27 C26 C31 C30 -2.3(9) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 N5 -174.3(7) . . . . ?
C29 C30 C31 C26 1.2(9) . . . . ?
C31 N5 C25 N4 0.5(7) . . . . ?
C31 N5 C25 C24 179.8(6) . . . . ?
C31 N5 C32 C33 -85.6(9) . . . . ?
C31 C26 C27 C28 1.7(8) . . . . ?
C32 N5 C25 N4 179.1(6) . . . . ?
C32 N5 C25 C24 -1.6(11) . . . . ?
C32 N5 C31 C26 -178.6(6) . . . . ?
C32 N5 C31 C30 -2.5(12) . . . . ?
C34 N1 C23 C1 149.5(5) . . . . ?
C34 N1 C24 C25 -89.8(7) . . . . ?
C35 N2 C36 C37 172.6(7) . . . . ?
C35 N2 C36 C41 -3.4(8) . . . . ?
C35 N3 C41 C36 -1.6(8) . . . . ?
C35 N3 C41 C40 177.1(8) . . . . ?
C35 N3 C42 C43 -95.6(9) . . . . ?
C36 N2 C35 N3 2.4(8) . . . . ?
C36 N2 C35 C34 -173.6(7) . . . . ?
C36 C37 C38 C39 -0.7(10) . . . . ?
C37 C36 C41 N3 -173.3(6) . . . . ?
C37 C36 C41 C40 7.9(11) . . . . ?
C37 C38 C39 C40 3.8(11) . . . . ?
C38 C39 C40 C41 -1.1(11) . . . . ?
C39 C40 C41 N3 176.8(7) . . . . ?
C39 C40 C41 C36 -4.7(10) . . . . ?
C41 N3 C35 N2 -0.5(9) . . . . ?
C41 N3 C35 C34 175.4(7) . . . . ?
C41 N3 C42 C43 85.3(9) . . . . ?
C41 C36 C37 C38 -4.9(10) . . . . ?
C42 N3 C35 N2 -179.8(7) . . . . ?
C42 N3 C35 C34 -3.8(12) . . . . ?
C42 N3 C41 C36 177.6(7) . . . . ?
C42 N3 C41 C40 -3.7(12) . . . . ?

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

data_Zn2mercaptopropionic
_database_code_depnum_ccdc_archive 'CCDC 2049012'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 N10 O3 S Zn2, 2(Cl O4)'
_chemical_formula_sum            'C46 H54 Cl2 N10 O11 S Zn2'
_chemical_formula_weight         1156.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.0208(3)
_cell_length_b                   22.8093(6)
_cell_length_c                   15.7151(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9880(10)
_cell_angle_gamma                90
_cell_volume                     4998.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22642
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1419 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51805
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      145.35
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8171
_reflns_number_total             9461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)'
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.077
_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)+(0.0896P)²+20.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All S(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46B-C45 \\sim C46A-C45
 with sigma of 0.02
 N8-C32A \\sim N8-C32B
 with sigma of 0.02
 N3-C11 \\sim N8-C32A \\sim N8-C32B
 with sigma of 0.02
 C12-C11 \\sim C32A-C33A \\sim C32B-C33B
 with sigma of 0.02
 Cl2-O10A \\sim Cl2-O10B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45) = Uanis(C46A) = Uanis(C46B)
Uanis(O7B) = Uanis(O7A) = Uanis(O6A) = Uanis(O6B)
Uanis(C33A) = Uanis(C32A)
Uanis(C25) = Uanis(C33B) = Uanis(C32B)
Uanis(O10A) = Uanis(O10B)
4. Others
 Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(O6B)=Sof(O7B)=Sof(O10B)=
 Sof(H1B)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(O6A)=Sof(O7A)=Sof(O10A)=
 Sof(H1A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32A(H32A,H32B), C32B(H32C,H32D), C34(H34A,
 H34B), C42(H42A,H42B), C45(H45A,H45B), C45(H45C,H45D), C46A(H46A,H46B),
 C46B(H46C,H46D)
5.c 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)
5.d Tetrahedral OH refined with riding coordinates:
 S1(H1A), S1(H1B)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44008(4) 0.78430(2) 0.40050(4) 0.03150(17) Uani 1 1 d . . . . .
Zn2 Zn 0.38291(4) 0.79171(2) 0.61315(4) 0.02971(17) Uani 1 1 d . . . . .
O1 O 0.4258(3) 0.82621(14) 0.5079(2) 0.0345(8) Uani 1 1 d . . . . .
O2 O 0.4069(3) 0.70363(15) 0.4388(2) 0.0426(9) Uani 1 1 d . . . . .
O3 O 0.3805(3) 0.70669(14) 0.5770(2) 0.0395(8) Uani 1 1 d . . . . .
N1 N 0.4840(3) 0.87987(19) 0.3618(3) 0.0356(9) Uani 1 1 d . . . . .
N2 N 0.3529(3) 0.79927(18) 0.2929(3) 0.0319(9) Uani 1 1 d . . . . .
N3 N 0.2925(3) 0.85623(19) 0.1861(3) 0.0387(10) Uani 1 1 d D . . . .
N4 N 0.5761(3) 0.7729(2) 0.3686(3) 0.0451(11) Uani 1 1 d . . . . .
N5 N 0.7184(4) 0.8083(3) 0.3467(5) 0.0711(19) Uani 1 1 d . . . . .
N6 N 0.3869(3) 0.89078(18) 0.6515(3) 0.0361(9) Uani 1 1 d . . . . .
N7 N 0.2443(3) 0.8087(2) 0.6340(3) 0.0420(10) Uani 1 1 d . . . . .
N8 N 0.1244(4) 0.8723(3) 0.6373(5) 0.081(2) Uani 1 1 d D . . . .
N9 N 0.4739(3) 0.79130(17) 0.7223(3) 0.0306(8) Uani 1 1 d . . . . .
N10 N 0.5485(3) 0.83697(19) 0.8360(3) 0.0366(9) Uani 1 1 d . . . . .
C1 C 0.4316(4) 0.8877(2) 0.5054(4) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.366461 0.901996 0.482572 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5002(5) 0.9079(3) 0.4422(4) 0.0593(17) Uani 1 1 d . . . . .
H2A H 0.493407 0.950745 0.433982 0.071 Uiso 1 1 calc R . . . .
H2B H 0.566858 0.899967 0.466877 0.071 Uiso 1 1 calc R . . . .
C3 C 0.4102(5) 0.9017(3) 0.2991(4) 0.0554(17) Uani 1 1 d . . . . .
H3A H 0.439921 0.923648 0.254345 0.067 Uiso 1 1 calc R . . . .
H3B H 0.367976 0.928934 0.326819 0.067 Uiso 1 1 calc R . . . .
C4 C 0.3520(4) 0.8524(2) 0.2590(3) 0.0363(11) Uani 1 1 d . . . . .
C5 C 0.2905(3) 0.7653(2) 0.2376(3) 0.0326(10) Uani 1 1 d . . . . .
C6 C 0.2699(4) 0.7059(2) 0.2386(4) 0.0368(11) Uani 1 1 d . . . . .
H6 H 0.296510 0.681231 0.283666 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2089(4) 0.6839(3) 0.1711(4) 0.0430(13) Uani 1 1 d . . . . .
H7 H 0.193853 0.643312 0.169553 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1692(4) 0.7201(3) 0.1057(4) 0.0485(14) Uani 1 1 d . . . . .
H8 H 0.126942 0.703597 0.060804 0.058 Uiso 1 1 calc R . . . .
C9 C 0.1892(4) 0.7796(3) 0.1037(4) 0.0447(13) Uani 1 1 d . . . . .
H9 H 0.161927 0.804202 0.058829 0.054 Uiso 1 1 calc R . . . .
C10 C 0.2515(4) 0.8012(2) 0.1711(3) 0.0372(11) Uani 1 1 d . . . . .
C11 C 0.2739(5) 0.9093(3) 0.1321(4) 0.0546(16) Uani 1 1 d D . . . .
H11A H 0.258066 0.897102 0.071837 0.065 Uiso 1 1 calc R . . . .
H11B H 0.332882 0.933332 0.135325 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1939(6) 0.9456(4) 0.1590(6) 0.087(3) Uani 1 1 d D . . . .
H12A H 0.180224 0.977764 0.118206 0.130 Uiso 1 1 calc GR . . . .
H12B H 0.212372 0.961690 0.216130 0.130 Uiso 1 1 calc GR . . . .
H12C H 0.136538 0.921185 0.160224 0.130 Uiso 1 1 calc GR . . . .
C13 C 0.5744(5) 0.8744(3) 0.3200(7) 0.083(3) Uani 1 1 d . . . . .
H13A H 0.559563 0.873851 0.257054 0.100 Uiso 1 1 calc R . . . .
H13B H 0.616757 0.908324 0.335581 0.100 Uiso 1 1 calc R . . . .
C14 C 0.6230(4) 0.8192(3) 0.3495(5) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.6438(4) 0.7280(3) 0.3791(3) 0.0429(13) Uani 1 1 d . . . . .
C16 C 0.6320(4) 0.6692(3) 0.3927(4) 0.0492(14) Uani 1 1 d . . . . .
H16 H 0.570382 0.652338 0.394825 0.059 Uiso 1 1 calc R . . . .
C17 C 0.7153(5) 0.6356(3) 0.4032(4) 0.0561(16) Uani 1 1 d . . . . .
H17 H 0.710175 0.594471 0.411339 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8066(5) 0.6606(3) 0.4020(4) 0.0544(16) Uani 1 1 d . . . . .
H18 H 0.861890 0.636803 0.414202 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8173(5) 0.7181(3) 0.3839(5) 0.0612(18) Uani 1 1 d . . . . .
H19 H 0.878926 0.734855 0.381239 0.073 Uiso 1 1 calc R . . . .
C20 C 0.7339(4) 0.7517(3) 0.3693(4) 0.0536(16) Uani 1 1 d . . . . .
C21 C 0.7914(6) 0.8485(4) 0.3163(6) 0.085(3) Uani 1 1 d . . . . .
H21A H 0.835150 0.826932 0.281833 0.102 Uiso 1 1 calc R . . . .
H21B H 0.760293 0.880541 0.281088 0.102 Uiso 1 1 calc R . . . .
C22 C 0.8419(10) 0.8709(5) 0.3919(7) 0.121(4) Uani 1 1 d . . . . .
H22A H 0.891453 0.898255 0.376855 0.181 Uiso 1 1 calc GR . . . .
H22B H 0.872055 0.838564 0.425724 0.181 Uiso 1 1 calc GR . . . .
H22C H 0.797212 0.891557 0.425383 0.181 Uiso 1 1 calc GR . . . .
C23 C 0.4530(5) 0.9144(3) 0.5892(4) 0.0566(16) Uani 1 1 d . . . . .
H23A H 0.445231 0.957478 0.584271 0.068 Uiso 1 1 calc R . . . .
H23B H 0.520440 0.906136 0.611099 0.068 Uiso 1 1 calc R . . . .
C24 C 0.2911(5) 0.9151(3) 0.6375(6) 0.073(2) Uani 1 1 d . . . . .
H24A H 0.281635 0.934813 0.581119 0.087 Uiso 1 1 calc R . . . .
H24B H 0.281066 0.944186 0.682413 0.087 Uiso 1 1 calc R . . . .
C25 C 0.2202(4) 0.8642(3) 0.6405(6) 0.0695(19) Uani 1 1 d . . . . .
C26 C 0.1580(4) 0.7775(2) 0.6267(3) 0.0379(11) Uani 1 1 d . . . . .
C27 C 0.1399(4) 0.7176(3) 0.6177(4) 0.0443(13) Uani 1 1 d . . . . .
H27 H 0.190652 0.689862 0.619689 0.053 Uiso 1 1 calc R . . . .
C28 C 0.0442(4) 0.7003(3) 0.6057(4) 0.0536(16) Uani 1 1 d . . . . .
H28 H 0.029102 0.659909 0.597647 0.064 Uiso 1 1 calc R . . . .
C29 C -0.0292(5) 0.7406(3) 0.6054(5) 0.0618(18) Uani 1 1 d . . . . .
H29 H -0.093519 0.727022 0.596690 0.074 Uiso 1 1 calc R . . . .
C30 C -0.0136(5) 0.7986(4) 0.6170(5) 0.0661(19) Uani 1 1 d . . . . .
H30 H -0.064937 0.825777 0.617242 0.079 Uiso 1 1 calc R . . . .
C31 C 0.0820(4) 0.8166(3) 0.6286(4) 0.0526(15) Uani 1 1 d . . . . .
C32A C 0.0746(15) 0.9314(8) 0.6167(11) 0.087(5) Uani 0.489(12) 1 d D . P A 1
H32A H 0.117920 0.958567 0.590179 0.104 Uiso 0.489(12) 1 calc R . P A 1
H32B H 0.015697 0.925867 0.576940 0.104 Uiso 0.489(12) 1 calc R . P A 1
C32B C 0.0735(10) 0.9264(6) 0.6601(11) 0.0695(19) Uani 0.511(12) 1 d D . P A 2
H32C H 0.014051 0.916712 0.686010 0.083 Uiso 0.511(12) 1 calc R . P A 2
H32D H 0.114986 0.950971 0.700574 0.083 Uiso 0.511(12) 1 calc R . P A 2
C33A C 0.0510(13) 0.9543(9) 0.6997(10) 0.087(5) Uani 0.489(12) 1 d D . P A 1
H33A H 0.019880 0.992655 0.691145 0.130 Uiso 0.489(12) 1 calc GR . P A 1
H33B H 0.109963 0.958505 0.738571 0.130 Uiso 0.489(12) 1 calc GR . P A 1
H33C H 0.007472 0.927088 0.724520 0.130 Uiso 0.489(12) 1 calc GR . P A 1
C33B C 0.0511(9) 0.9568(6) 0.5769(11) 0.0695(19) Uani 0.511(12) 1 d D . P A 2
H33D H 0.009114 0.932016 0.538358 0.104 Uiso 0.511(12) 1 calc GR . P A 2
H33E H 0.110766 0.964491 0.551423 0.104 Uiso 0.511(12) 1 calc GR . P A 2
H33F H 0.018786 0.994025 0.586124 0.104 Uiso 0.511(12) 1 calc GR . P A 2
C34 C 0.4377(6) 0.8968(3) 0.7358(4) 0.0621(19) Uani 1 1 d . . . . .
H34A H 0.391726 0.906981 0.777217 0.075 Uiso 1 1 calc R . . . .
H34B H 0.484769 0.929171 0.735498 0.075 Uiso 1 1 calc R . . . .
C35 C 0.4885(4) 0.8418(2) 0.7633(3) 0.0354(11) Uani 1 1 d . . . . .
C36 C 0.5279(3) 0.7499(2) 0.7728(3) 0.0314(10) Uani 1 1 d . . . . .
C37 C 0.5388(4) 0.6900(2) 0.7615(3) 0.0357(11) Uani 1 1 d . . . . .
H37 H 0.507810 0.670362 0.712963 0.043 Uiso 1 1 calc R . . . .
C38 C 0.5965(4) 0.6602(2) 0.8239(4) 0.0428(12) Uani 1 1 d . . . . .
H38 H 0.604115 0.618967 0.818650 0.051 Uiso 1 1 calc R . . . .
C39 C 0.6440(4) 0.6891(3) 0.8945(4) 0.0456(13) Uani 1 1 d . . . . .
H39 H 0.683159 0.667148 0.935966 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6354(4) 0.7489(3) 0.9052(3) 0.0414(12) Uani 1 1 d . . . . .
H40 H 0.668742 0.768763 0.952381 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5757(4) 0.7783(2) 0.8438(3) 0.0335(10) Uani 1 1 d . . . . .
C42 C 0.5787(4) 0.8849(2) 0.8956(3) 0.0412(12) Uani 1 1 d . . . . .
H42A H 0.600246 0.868098 0.952438 0.049 Uiso 1 1 calc R . . . .
H42B H 0.523024 0.910596 0.902030 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6593(5) 0.9214(3) 0.8655(4) 0.0600(17) Uani 1 1 d . . . . .
H43A H 0.637693 0.939212 0.809992 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.714917 0.896320 0.859598 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.677226 0.952401 0.907337 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.3908(4) 0.6806(2) 0.5088(4) 0.0389(12) Uani 1 1 d . . . . .
C45 C 0.3788(7) 0.6144(3) 0.5097(5) 0.0697(19) Uani 1 1 d D . . . .
H45A H 0.311933 0.605372 0.520045 0.084 Uiso 0.489(12) 1 calc R . P A 1
H45B H 0.388407 0.599172 0.452154 0.084 Uiso 0.489(12) 1 calc R . P A 1
H45C H 0.311578 0.604847 0.488641 0.084 Uiso 0.511(12) 1 calc R . P A 2
H45D H 0.420305 0.597111 0.468944 0.084 Uiso 0.511(12) 1 calc R . P A 2
C46A C 0.4428(14) 0.5829(6) 0.5724(10) 0.0697(19) Uani 0.489(12) 1 d D . P A 1
H46A H 0.441882 0.602260 0.628701 0.084 Uiso 0.489(12) 1 calc R . P A 1
H46B H 0.508927 0.585594 0.556072 0.084 Uiso 0.489(12) 1 calc R . P A 1
C46B C 0.4022(15) 0.5860(6) 0.5943(8) 0.0697(19) Uani 0.511(12) 1 d D . P A 2
H46C H 0.351442 0.595260 0.631585 0.084 Uiso 0.511(12) 1 calc R . P A 2
H46D H 0.463539 0.601819 0.621806 0.084 Uiso 0.511(12) 1 calc R . P A 2
Cl1 Cl 0.75452(10) 0.97789(6) 0.59023(12) 0.0535(4) Uani 1 1 d . . . . .
O4 O 0.7884(4) 1.0366(2) 0.5958(4) 0.0802(16) Uani 1 1 d . . . . .
O5 O 0.7137(6) 0.9694(3) 0.5035(5) 0.128(3) Uani 1 1 d . . . . .
O6A O 0.6653(11) 0.9690(7) 0.6280(19) 0.086(4) Uani 0.489(12) 1 d . . P A 1
O6B O 0.6959(10) 0.9690(7) 0.6586(18) 0.086(4) Uani 0.511(12) 1 d . . P A 2
O7A O 0.825(2) 0.9343(8) 0.624(2) 0.086(4) Uani 0.489(12) 1 d . . P A 1
O7B O 0.831(2) 0.9376(8) 0.594(2) 0.086(4) Uani 0.511(12) 1 d . . P A 2
Cl2 Cl 0.87276(12) 0.47364(6) 0.36770(10) 0.0503(4) Uani 1 1 d D . . . .
O8 O 0.8396(4) 0.4238(2) 0.4072(4) 0.0846(17) Uani 1 1 d . . . . .
O9 O 0.9688(5) 0.4689(3) 0.3520(5) 0.108(2) Uani 1 1 d . . . . .
O10A O 0.81(2) 0.482(17) 0.289(13) 0.127(15) Uani 0.489(12) 1 d D . P A 1
O10B O 0.82(2) 0.478(16) 0.287(12) 0.127(15) Uani 0.511(12) 1 d D . P A 2
O11 O 0.8629(5) 0.5232(3) 0.4193(5) 0.100(2) Uani 1 1 d . . . . .
S1 S 0.41201(18) 0.50567(8) 0.58334(18) 0.0884(7) Uani 1 1 d . . . . .
H1A H 0.434516 0.490080 0.655579 0.106 Uiso 0.489(12) 1 calc R . P A 1
H1B H 0.416415 0.483340 0.652783 0.106 Uiso 0.511(12) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.968(3) . ?
Zn1 O2 2.005(4) . ?
Zn1 N1 2.362(4) . ?
Zn1 N2 2.009(4) . ?
Zn1 N4 2.039(5) . ?
Zn2 O1 1.981(3) . ?
Zn2 O3 2.020(3) . ?
Zn2 N6 2.338(4) . ?
Zn2 N7 2.042(4) . ?
Zn2 N9 2.029(4) . ?
O1 C1 1.406(6) . ?
O2 C44 1.261(6) . ?
O3 C44 1.246(6) . ?
N1 C2 1.413(8) . ?
N1 C3 1.442(7) . ?
N1 C13 1.492(8) . ?
N2 C4 1.324(6) . ?
N2 C5 1.402(6) . ?
N3 C4 1.348(7) . ?
N3 C10 1.390(7) . ?
N3 C11 1.484(7) . ?
N4 C14 1.296(8) . ?
N4 C15 1.394(7) . ?
N5 C14 1.365(8) . ?
N5 C20 1.350(9) . ?
N5 C21 1.490(10) . ?
N6 C23 1.516(8) . ?
N6 C24 1.449(8) . ?
N6 C34 1.444(7) . ?
N7 C25 1.316(8) . ?
N7 C26 1.399(7) . ?
N8 C25 1.351(8) . ?
N8 C31 1.403(9) . ?
N8 C32A 1.536(14) . ?
N8 C32B 1.489(12) . ?
N9 C35 1.325(6) . ?
N9 C36 1.403(6) . ?
N10 C35 1.352(6) . ?
N10 C41 1.393(7) . ?
N10 C42 1.472(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(8) . ?
C1 C23 1.454(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(7) . ?
C5 C6 1.386(7) . ?
C5 C10 1.394(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.490(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.484(9) . ?
C15 C16 1.370(9) . ?
C15 C20 1.398(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.413(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(10) . ?
C26 C27 1.393(8) . ?
C26 C31 1.393(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.350(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(9) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.475(15) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.483(16) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.485(8) . ?
C36 C37 1.387(7) . ?
C36 C41 1.400(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46A 1.452(14) . ?
C45 C46B 1.485(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A S1 1.826(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B S1 1.847(14) . ?
Cl1 O4 1.422(5) . ?
Cl1 O5 1.435(7) . ?
Cl1 O6A 1.45(2) . ?
Cl1 O6B 1.43(3) . ?
Cl1 O7A 1.46(3) . ?
Cl1 O7B 1.41(2) . ?
Cl2 O8 1.398(5) . ?
Cl2 O9 1.399(6) . ?
Cl2 O10A 1.42(2) . ?
Cl2 O10B 1.42(2) . ?
Cl2 O11 1.406(5) . ?
S1 H1A 1.2000 . ?
S1 H1B 1.2000 . ?

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 O2 98.10(15) . . ?
O1 Zn1 N1 79.92(15) . . ?
O1 Zn1 N2 122.13(16) . . ?
O1 Zn1 N4 117.02(18) . . ?
O2 Zn1 N1 177.18(16) . . ?
O2 Zn1 N2 105.59(16) . . ?
O2 Zn1 N4 102.03(18) . . ?
N2 Zn1 N1 77.20(15) . . ?
N2 Zn1 N4 108.49(18) . . ?
N4 Zn1 N1 77.24(17) . . ?
O1 Zn2 O3 98.27(15) . . ?
O1 Zn2 N6 80.23(15) . . ?
O1 Zn2 N7 115.85(18) . . ?
O1 Zn2 N9 119.24(15) . . ?
O3 Zn2 N6 178.51(16) . . ?
O3 Zn2 N7 103.85(17) . . ?
O3 Zn2 N9 102.95(16) . . ?
N7 Zn2 N6 76.84(17) . . ?
N9 Zn2 N6 77.89(15) . . ?
N9 Zn2 N7 112.98(18) . . ?
Zn1 O1 Zn2 126.15(17) . . ?
C1 O1 Zn1 116.7(3) . . ?
C1 O1 Zn2 116.3(3) . . ?
C44 O2 Zn1 135.4(3) . . ?
C44 O3 Zn2 134.4(3) . . ?
C2 N1 Zn1 102.1(3) . . ?
C2 N1 C3 119.5(5) . . ?
C2 N1 C13 111.5(6) . . ?
C3 N1 Zn1 107.9(3) . . ?
C3 N1 C13 108.0(6) . . ?
C13 N1 Zn1 107.0(4) . . ?
C4 N2 Zn1 118.3(3) . . ?
C4 N2 C5 106.1(4) . . ?
C5 N2 Zn1 135.5(3) . . ?
C4 N3 C10 107.1(4) . . ?
C4 N3 C11 126.5(5) . . ?
C10 N3 C11 126.4(5) . . ?
C14 N4 Zn1 117.6(4) . . ?
C14 N4 C15 105.7(5) . . ?
C15 N4 Zn1 135.0(4) . . ?
C14 N5 C21 127.4(6) . . ?
C20 N5 C14 107.3(5) . . ?
C20 N5 C21 125.1(6) . . ?
C23 N6 Zn2 100.2(3) . . ?
C24 N6 Zn2 109.5(4) . . ?
C24 N6 C23 112.6(5) . . ?
C34 N6 Zn2 109.0(3) . . ?
C34 N6 C23 106.4(5) . . ?
C34 N6 C24 117.7(6) . . ?
C25 N7 Zn2 116.8(4) . . ?
C25 N7 C26 105.6(5) . . ?
C26 N7 Zn2 136.1(4) . . ?
C25 N8 C31 106.8(6) . . ?
C25 N8 C32A 123.8(11) . . ?
C25 N8 C32B 127.2(8) . . ?
C31 N8 C32A 126.5(10) . . ?
C31 N8 C32B 124.4(8) . . ?
C35 N9 Zn2 117.3(3) . . ?
C35 N9 C36 105.3(4) . . ?
C36 N9 Zn2 137.4(3) . . ?
C35 N10 C41 107.0(4) . . ?
C35 N10 C42 126.2(4) . . ?
C41 N10 C42 126.8(4) . . ?
O1 C1 H1 106.4 . . ?
O1 C1 C2 111.2(5) . . ?
O1 C1 C23 113.6(5) . . ?
C2 C1 H1 106.4 . . ?
C23 C1 H1 106.4 . . ?
C23 C1 C2 112.2(5) . . ?
N1 C2 C1 113.1(5) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.6(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C4 N3 112.4(4) . . ?
N2 C4 C3 122.6(5) . . ?
N3 C4 C3 125.0(5) . . ?
C6 C5 N2 130.7(5) . . ?
C6 C5 C10 121.1(5) . . ?
C10 C5 N2 108.1(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 H6 121.4 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.3(5) . . ?
C10 C9 H9 121.9 . . ?
N3 C10 C5 106.3(4) . . ?
N3 C10 C9 131.7(5) . . ?
C9 C10 C5 121.9(5) . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.6(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
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 C13 H13A 110.0 . . ?
N1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 N1 108.5(6) . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
N4 C14 N5 112.5(6) . . ?
N4 C14 C13 122.4(6) . . ?
N5 C14 C13 124.3(6) . . ?
N4 C15 C20 108.3(5) . . ?
C16 C15 N4 130.2(5) . . ?
C16 C15 C20 121.4(5) . . ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.4(6) . . ?
C17 C16 H16 121.8 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(6) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117.2(6) . . ?
C20 C19 H19 121.4 . . ?
N5 C20 C15 106.1(5) . . ?
N5 C20 C19 132.7(6) . . ?
C19 C20 C15 121.3(6) . . ?
N5 C21 H21A 110.8 . . ?
N5 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 N5 104.7(8) . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
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 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
C1 C23 N6 110.7(5) . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N6 C24 H24A 110.2 . . ?
N6 C24 H24B 110.2 . . ?
N6 C24 C25 107.4(5) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
N7 C25 N8 113.0(6) . . ?
N7 C25 C24 123.6(6) . . ?
N8 C25 C24 122.7(6) . . ?
C27 C26 N7 130.8(5) . . ?
C31 C26 N7 109.2(5) . . ?
C31 C26 C27 120.0(5) . . ?
C26 C27 H27 121.5 . . ?
C26 C27 C28 117.0(6) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.9(6) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.5(7) . . ?
C31 C30 H30 121.8 . . ?
C26 C31 N8 105.3(5) . . ?
C26 C31 C30 122.4(6) . . ?
C30 C31 N8 132.1(6) . . ?
N8 C32A H32A 110.7 . . ?
N8 C32A H32B 110.7 . . ?
H32A C32A H32B 108.8 . . ?
C33A C32A N8 105.3(13) . . ?
C33A C32A H32A 110.7 . . ?
C33A C32A H32B 110.7 . . ?
N8 C32B H32C 111.0 . . ?
N8 C32B H32D 111.0 . . ?
H32C C32B H32D 109.0 . . ?
C33B C32B N8 103.8(11) . . ?
C33B C32B H32C 111.0 . . ?
C33B C32B H32D 111.0 . . ?
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 C34 H34A 109.4 . . ?
N6 C34 H34B 109.4 . . ?
N6 C34 C35 111.2(5) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
N9 C35 N10 113.0(4) . . ?
N9 C35 C34 123.3(5) . . ?
N10 C35 C34 123.5(5) . . ?
C37 C36 N9 130.5(5) . . ?
C37 C36 C41 120.5(4) . . ?
C41 C36 N9 108.9(4) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 C36 117.2(5) . . ?
C38 C37 H37 121.4 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 121.7 . . ?
C39 C40 C41 116.7(5) . . ?
C41 C40 H40 121.7 . . ?
N10 C41 C36 105.7(4) . . ?
C40 C41 N10 131.9(5) . . ?
C40 C41 C36 122.4(5) . . ?
N10 C42 H42A 109.1 . . ?
N10 C42 H42B 109.1 . . ?
N10 C42 C43 112.6(5) . . ?
H42A C42 H42B 107.8 . . ?
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 C45 116.8(5) . . ?
O3 C44 O2 126.8(5) . . ?
O3 C44 C45 116.3(5) . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
C44 C45 H45C 108.5 . . ?
C44 C45 H45D 108.5 . . ?
H45A C45 H45B 107.4 . . ?
H45C C45 H45D 107.5 . . ?
C46A C45 C44 115.9(8) . . ?
C46A C45 H45A 108.3 . . ?
C46A C45 H45B 108.3 . . ?
C46B C45 C44 115.3(7) . . ?
C46B C45 H45C 108.5 . . ?
C46B C45 H45D 108.5 . . ?
C45 C46A H46A 108.8 . . ?
C45 C46A H46B 108.8 . . ?
C45 C46A S1 113.9(10) . . ?
H46A C46A H46B 107.7 . . ?
S1 C46A H46A 108.8 . . ?
S1 C46A H46B 108.8 . . ?
C45 C46B H46C 109.4 . . ?
C45 C46B H46D 109.4 . . ?
C45 C46B S1 111.1(9) . . ?
H46C C46B H46D 108.0 . . ?
S1 C46B H46C 109.4 . . ?
S1 C46B H46D 109.4 . . ?
O4 Cl1 O5 106.5(4) . . ?
O4 Cl1 O6A 113.7(7) . . ?
O4 Cl1 O6B 107.5(7) . . ?
O4 Cl1 O7A 114.3(12) . . ?
O5 Cl1 O6A 95.4(11) . . ?
O5 Cl1 O7A 116.0(13) . . ?
O6A Cl1 O7A 109.6(9) . . ?
O6B Cl1 O5 119.3(8) . . ?
O7B Cl1 O4 111.3(10) . . ?
O7B Cl1 O5 100.1(14) . . ?
O7B Cl1 O6B 111.9(7) . . ?
O8 Cl2 O9 112.7(4) . . ?
O8 Cl2 O10A 108(10) . . ?
O8 Cl2 O10B 107(10) . . ?
O8 Cl2 O11 109.9(4) . . ?
O9 Cl2 O10A 110(10) . . ?
O9 Cl2 O10B 107(10) . . ?
O9 Cl2 O11 108.6(4) . . ?
O11 Cl2 O10A 108(10) . . ?
O11 Cl2 O10B 112(10) . . ?
C46A S1 H1A 109.5 . . ?
C46B S1 H1B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -32.6(6) . . . . ?
Zn1 O1 C1 C23 -160.3(4) . . . . ?
Zn1 O2 C44 O3 9.1(9) . . . . ?
Zn1 O2 C44 C45 -173.3(5) . . . . ?
Zn1 N1 C2 C1 -36.0(6) . . . . ?
Zn1 N1 C3 C4 -19.2(6) . . . . ?
Zn1 N1 C13 C14 -23.2(8) . . . . ?
Zn1 N2 C4 N3 178.5(3) . . . . ?
Zn1 N2 C4 C3 -2.3(7) . . . . ?
Zn1 N2 C5 C6 -2.2(8) . . . . ?
Zn1 N2 C5 C10 -178.2(4) . . . . ?
Zn1 N4 C14 N5 167.2(6) . . . . ?
Zn1 N4 C14 C13 -22.3(11) . . . . ?
Zn1 N4 C15 C16 21.9(10) . . . . ?
Zn1 N4 C15 C20 -161.1(5) . . . . ?
Zn2 O1 C1 C2 157.3(4) . . . . ?
Zn2 O1 C1 C23 29.5(6) . . . . ?
Zn2 O3 C44 O2 0.1(9) . . . . ?
Zn2 O3 C44 C45 -177.5(5) . . . . ?
Zn2 N6 C23 C1 40.6(5) . . . . ?
Zn2 N6 C24 C25 23.9(8) . . . . ?
Zn2 N6 C34 C35 12.1(7) . . . . ?
Zn2 N7 C25 N8 167.7(6) . . . . ?
Zn2 N7 C25 C24 -3.1(11) . . . . ?
Zn2 N7 C26 C27 14.9(9) . . . . ?
Zn2 N7 C26 C31 -164.5(5) . . . . ?
Zn2 N9 C35 N10 178.7(3) . . . . ?
Zn2 N9 C35 C34 3.5(7) . . . . ?
Zn2 N9 C36 C37 1.9(8) . . . . ?
Zn2 N9 C36 C41 -178.3(4) . . . . ?
O1 C1 C2 N1 48.2(7) . . . . ?
O1 C1 C23 N6 -49.6(7) . . . . ?
O2 C44 C45 C46A 123.8(11) . . . . ?
O2 C44 C45 C46B 154.4(11) . . . . ?
O3 C44 C45 C46A -58.3(12) . . . . ?
O3 C44 C45 C46B -27.8(13) . . . . ?
N1 C3 C4 N2 16.3(9) . . . . ?
N1 C3 C4 N3 -164.5(5) . . . . ?
N1 C13 C14 N4 31.9(12) . . . . ?
N1 C13 C14 N5 -158.7(8) . . . . ?
N2 C5 C6 C7 -175.8(5) . . . . ?
N2 C5 C10 N3 1.3(6) . . . . ?
N2 C5 C10 C9 177.6(5) . . . . ?
N4 C15 C16 C17 -178.2(6) . . . . ?
N4 C15 C20 N5 -4.6(8) . . . . ?
N4 C15 C20 C19 174.2(6) . . . . ?
N6 C24 C25 N7 -16.2(12) . . . . ?
N6 C24 C25 N8 173.9(8) . . . . ?
N6 C34 C35 N9 -11.5(9) . . . . ?
N6 C34 C35 N10 173.8(5) . . . . ?
N7 C26 C27 C28 -175.5(6) . . . . ?
N7 C26 C31 N8 0.0(7) . . . . ?
N7 C26 C31 C30 175.8(6) . . . . ?
N9 C36 C37 C38 -179.0(5) . . . . ?
N9 C36 C41 N10 0.9(5) . . . . ?
N9 C36 C41 C40 -179.5(5) . . . . ?
C2 N1 C3 C4 -135.0(6) . . . . ?
C2 N1 C13 C14 87.6(8) . . . . ?
C2 C1 C23 N6 -176.8(5) . . . . ?
C3 N1 C2 C1 82.8(7) . . . . ?
C3 N1 C13 C14 -139.1(7) . . . . ?
C4 N2 C5 C6 174.6(5) . . . . ?
C4 N2 C5 C10 -1.4(5) . . . . ?
C4 N3 C10 C5 -0.7(6) . . . . ?
C4 N3 C10 C9 -176.5(6) . . . . ?
C4 N3 C11 C12 -88.8(8) . . . . ?
C5 N2 C4 N3 1.0(6) . . . . ?
C5 N2 C4 C3 -179.7(5) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C6 C5 C10 N3 -175.2(5) . . . . ?
C6 C5 C10 C9 1.1(8) . . . . ?
C6 C7 C8 C9 0.8(9) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 N3 174.3(6) . . . . ?
C8 C9 C10 C5 -1.0(8) . . . . ?
C10 N3 C4 N2 -0.2(6) . . . . ?
C10 N3 C4 C3 -179.5(6) . . . . ?
C10 N3 C11 C12 90.9(7) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C11 N3 C4 N2 179.6(5) . . . . ?
C11 N3 C4 C3 0.3(9) . . . . ?
C11 N3 C10 C5 179.6(5) . . . . ?
C11 N3 C10 C9 3.8(10) . . . . ?
C13 N1 C2 C1 -150.0(5) . . . . ?
C13 N1 C3 C4 96.1(7) . . . . ?
C14 N4 C15 C16 -174.0(7) . . . . ?
C14 N4 C15 C20 3.0(7) . . . . ?
C14 N5 C20 C15 4.4(9) . . . . ?
C14 N5 C20 C19 -174.3(8) . . . . ?
C14 N5 C21 C22 102.0(11) . . . . ?
C15 N4 C14 N5 -0.2(9) . . . . ?
C15 N4 C14 C13 170.3(8) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C16 C15 C20 N5 172.6(6) . . . . ?
C16 C15 C20 C19 -8.5(10) . . . . ?
C16 C17 C18 C19 -5.3(10) . . . . ?
C17 C18 C19 C20 2.1(11) . . . . ?
C18 C19 C20 N5 -176.9(8) . . . . ?
C18 C19 C20 C15 4.6(11) . . . . ?
C20 N5 C14 N4 -2.7(10) . . . . ?
C20 N5 C14 C13 -173.0(9) . . . . ?
C20 N5 C21 C22 -84.7(11) . . . . ?
C20 C15 C16 C17 5.2(9) . . . . ?
C21 N5 C14 N4 171.5(8) . . . . ?
C21 N5 C14 C13 1.2(15) . . . . ?
C21 N5 C20 C15 -170.0(7) . . . . ?
C21 N5 C20 C19 11.4(14) . . . . ?
C23 N6 C24 C25 134.4(6) . . . . ?
C23 N6 C34 C35 -95.1(6) . . . . ?
C23 C1 C2 N1 176.6(5) . . . . ?
C24 N6 C23 C1 -75.6(7) . . . . ?
C24 N6 C34 C35 137.5(6) . . . . ?
C25 N7 C26 C27 179.7(7) . . . . ?
C25 N7 C26 C31 0.3(7) . . . . ?
C25 N8 C31 C26 -0.3(9) . . . . ?
C25 N8 C31 C30 -175.5(8) . . . . ?
C25 N8 C32A C33A -103.2(16) . . . . ?
C25 N8 C32B C33B 95.2(14) . . . . ?
C26 N7 C25 N8 -0.5(9) . . . . ?
C26 N7 C25 C24 -171.3(8) . . . . ?
C26 C27 C28 C29 -1.9(9) . . . . ?
C27 C26 C31 N8 -179.5(6) . . . . ?
C27 C26 C31 C30 -3.7(10) . . . . ?
C27 C28 C29 C30 -0.4(11) . . . . ?
C28 C29 C30 C31 0.7(11) . . . . ?
C29 C30 C31 N8 175.9(8) . . . . ?
C29 C30 C31 C26 1.3(11) . . . . ?
C31 N8 C25 N7 0.5(10) . . . . ?
C31 N8 C25 C24 171.4(8) . . . . ?
C31 N8 C32A C33A 98.8(16) . . . . ?
C31 N8 C32B C33B -101.1(13) . . . . ?
C31 C26 C27 C28 3.8(8) . . . . ?
C32A N8 C25 N7 -161.1(10) . . . . ?
C32A N8 C25 C24 9.7(15) . . . . ?
C32A N8 C31 C26 160.7(9) . . . . ?
C32A N8 C31 C30 -14.5(15) . . . . ?
C32B N8 C25 N7 166.5(11) . . . . ?
C32B N8 C25 C24 -22.6(16) . . . . ?
C32B N8 C31 C26 -166.8(10) . . . . ?
C32B N8 C31 C30 18.0(16) . . . . ?
C34 N6 C23 C1 154.1(5) . . . . ?
C34 N6 C24 C25 -101.2(7) . . . . ?
C35 N9 C36 C37 179.3(5) . . . . ?
C35 N9 C36 C41 -1.0(5) . . . . ?
C35 N10 C41 C36 -0.5(5) . . . . ?
C35 N10 C41 C40 180.0(5) . . . . ?
C35 N10 C42 C43 -80.9(7) . . . . ?
C36 N9 C35 N10 0.7(6) . . . . ?
C36 N9 C35 C34 -174.5(6) . . . . ?
C36 C37 C38 C39 -1.5(8) . . . . ?
C37 C36 C41 N10 -179.3(4) . . . . ?
C37 C36 C41 C40 0.3(8) . . . . ?
C37 C38 C39 C40 0.1(9) . . . . ?
C38 C39 C40 C41 1.5(8) . . . . ?
C39 C40 C41 N10 177.8(5) . . . . ?
C39 C40 C41 C36 -1.7(8) . . . . ?
C41 N10 C35 N9 -0.1(6) . . . . ?
C41 N10 C35 C34 175.0(6) . . . . ?
C41 N10 C42 C43 99.3(6) . . . . ?
C41 C36 C37 C38 1.3(7) . . . . ?
C42 N10 C35 N9 -180.0(5) . . . . ?
C42 N10 C35 C34 -4.8(9) . . . . ?
C42 N10 C41 C36 179.3(5) . . . . ?
C42 N10 C41 C40 -0.2(9) . . . . ?
C44 C45 C46A S1 170.0(8) . . . . ?
C44 C45 C46B S1 -167.0(8) . . . . ?

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

data_Zn2SCOPh
_database_code_depnum_ccdc_archive 'CCDC 2049014'
loop_
_audit_author_name
_audit_author_address
'Amit Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H54 N10 O2 S Zn2, 2(Cl O4), C3 H7 N O, 1[C3H7NO]'
_chemical_formula_sum            'C56 H68 Cl2 N12 O12 S Zn2'
_chemical_formula_weight         1334.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   13.2634(16)
_cell_length_b                   13.5038(16)
_cell_length_c                   19.653(3)
_cell_angle_alpha                99.629(4)
_cell_angle_beta                 101.399(4)
_cell_angle_gamma                115.316(4)
_cell_volume                     2990.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13588
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1528 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.4262.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26120
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.092
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      148.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8665
_reflns_number_total             10507
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.093
_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)+(0.0690P)²+0.3933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The structure contains highly disordered DMF molecules (One DMF per di-zinc complex, total two DMF per cell).
 Their contribution to the structural
 factors was taken into account by applying MASK procedure of OLEX2 programme package.
 Total solvent accessible volume / cell = 343.0 Ang^3 [11.5%]
 Total electron count / cell = 82.2

 gridding: (64,72,96)
 Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1        47192   319.0  10.7  ( 0.097, 0.000, 0.000)  1  ( 0.532, 0.812, 0.241)
                                                         2  ( 0.258,-0.426, 0.867)
                                                         3  ( 0.807,-0.399,-0.436)
   2         1772    12.0   0.4  ( 0.432, 0.881, 0.513)  1  ( 0.730, 0.667, 0.146)
                                                         2  (-0.683, 0.714, 0.154)
                                                         3  (-0.002,-0.212, 0.977)
   3         1772    12.0   0.4  ( 0.568, 0.119, 0.487)  1  ( 0.730, 0.667, 0.146)
                                                         2  (-0.683, 0.714, 0.154)
                                                         3  (-0.002,-0.212, 0.977)

Void  Vol/Ang^3  #Electrons
   1      319.0         82.2
   2       12.0          0.0
   3       12.0          0.0
;
# start validation reply form
_vrf_DENSD01_Zn2SCOPh            
;
PROBLEM: The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.95 <> 1.05
            Crystal density given    =      1.401
            Calculated crystal density =      1.482
RESPONSE: Electron density of one DMF molecule has been masked (so the
calculated formula does not show it). However, it has been included
in the reported formula and the molecular weight.
;
# end validation reply form
# start validation reply form
_vrf_PLAT046_Zn2SCOPh            
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      1.482 Check 
RESPONSE: Electron density of one DMF molecule has been masked (so the
calculated formula does not show it). However, it has been included
in the reported formula and the molecular weight.
;
# end validation reply form
_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
 N11-C51A \\sim N11-C51B \\sim N11-C52A \\sim N11-C52B
 with sigma of 0.02
 N11-C53B \\sim N11-C53A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53A) = Uanis(C53B)
Uanis(C51A) = Uanis(C51B) = Uanis(C52A) = Uanis(C52B)
4. Others
 Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C53B)=Sof(H53B)=1-FVAR(1)
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53A)=Sof(H53A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B)
5.c 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), C47(H47), C48(H48), C49(H49), C50(H50), C53A(H53A), C53B(H53B)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C51A(H51A,H51B,H51C), C51B(H51D,H51E,H51F), C52A(H52A,H52B,H52C),
 C52B(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38837(3) 0.53560(3) 0.79111(2) 0.02157(12) Uani 1 1 d . . . . .
Zn2 Zn 0.24384(3) 0.32632(3) 0.62303(2) 0.02192(12) Uani 1 1 d . . . . .
S1 S 0.52662(8) 0.46835(7) 0.77946(5) 0.0339(2) Uani 1 1 d . . . . .
O1 O 0.25983(19) 0.44869(17) 0.69974(11) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.3750(2) 0.29537(19) 0.66590(12) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.2650(2) 0.6158(2) 0.80856(13) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.4888(2) 0.7073(2) 0.80055(13) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.4971(3) 0.8679(2) 0.77915(15) 0.0317(6) Uani 1 1 d . . . . .
N4 N 0.3445(2) 0.4910(2) 0.87988(13) 0.0255(6) Uani 1 1 d . . . . .
N5 N 0.2616(2) 0.5024(2) 0.96728(13) 0.0282(6) Uani 1 1 d . . . . .
N6 N 0.0887(2) 0.3446(2) 0.56611(13) 0.0222(6) Uani 1 1 d . . . . .
N7 N 0.2780(2) 0.3540(2) 0.52930(13) 0.0226(6) Uani 1 1 d . . . . .
N8 N 0.2601(2) 0.4325(2) 0.43981(13) 0.0242(6) Uani 1 1 d . . . . .
N9 N 0.1104(2) 0.1689(2) 0.60693(14) 0.0256(6) Uani 1 1 d . . . . .
N10 N -0.0778(2) 0.0406(2) 0.55811(14) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.1786(3) 0.4905(3) 0.68460(16) 0.0246(7) Uani 1 1 d . . . . .
H1 H 0.213022 0.557430 0.665293 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1540(3) 0.5286(3) 0.75409(16) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.099914 0.560798 0.744298 0.031 Uiso 1 1 calc R . . . .
H2B H 0.116505 0.462308 0.772554 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3099(3) 0.7282(3) 0.79349(17) 0.0276(7) Uani 1 1 d . . . . .
H3A H 0.307088 0.784282 0.831535 0.033 Uiso 1 1 calc R . . . .
H3B H 0.260213 0.721385 0.746332 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4322(3) 0.7681(3) 0.79182(16) 0.0264(7) Uani 1 1 d . . . . .
C5 C 0.5988(3) 0.7730(3) 0.79305(17) 0.0286(7) Uani 1 1 d . . . . .
C6 C 0.6954(3) 0.7555(3) 0.79873(18) 0.0328(8) Uani 1 1 d . . . . .
H6 H 0.695744 0.690872 0.811661 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7913(3) 0.8353(3) 0.7849(2) 0.0421(9) Uani 1 1 d . . . . .
H7 H 0.858184 0.824618 0.787977 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7921(4) 0.9307(3) 0.7666(2) 0.0451(10) Uani 1 1 d . . . . .
H8 H 0.858895 0.982434 0.756319 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6998(3) 0.9523(3) 0.7630(2) 0.0414(9) Uani 1 1 d . . . . .
H9 H 0.701011 1.017971 0.751026 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6041(3) 0.8732(3) 0.77786(17) 0.0321(8) Uani 1 1 d . . . . .
C11 C 0.4605(4) 0.9520(3) 0.7641(2) 0.0407(9) Uani 1 1 d . . . . .
H11A H 0.375771 0.920125 0.758112 0.049 Uiso 1 1 calc R . . . .
H11B H 0.473092 0.966364 0.717899 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5267(4) 1.0647(3) 0.8237(2) 0.0503(10) Uani 1 1 d . . . . .
H12A H 0.499734 1.118104 0.810671 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.610680 1.097062 0.829600 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.512372 1.051480 0.869231 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.2608(3) 0.6236(3) 0.88334(16) 0.0295(7) Uani 1 1 d . . . . .
H13A H 0.182026 0.609613 0.885470 0.035 Uiso 1 1 calc R . . . .
H13B H 0.318509 0.701176 0.915106 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2877(3) 0.5373(3) 0.90900(16) 0.0243(7) Uani 1 1 d . . . . .
C15 C 0.3599(3) 0.4215(3) 0.92244(16) 0.0263(7) Uani 1 1 d . . . . .
C16 C 0.4125(3) 0.3522(3) 0.91659(18) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.446753 0.345788 0.879074 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4130(3) 0.2928(3) 0.9678(2) 0.0394(9) Uani 1 1 d . . . . .
H17 H 0.448158 0.244575 0.965166 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3626(3) 0.3025(3) 1.02310(19) 0.0401(9) Uani 1 1 d . . . . .
H18 H 0.365092 0.260851 1.057316 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3098(3) 0.3700(3) 1.02958(18) 0.0364(8) Uani 1 1 d . . . . .
H19 H 0.275931 0.376279 1.067308 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3086(3) 0.4292(3) 0.97758(17) 0.0288(7) Uani 1 1 d . . . . .
C21 C 0.1990(3) 0.5362(3) 1.01170(18) 0.0371(9) Uani 1 1 d . . . . .
H21A H 0.161232 0.475195 1.034180 0.044 Uiso 1 1 calc R . . . .
H21B H 0.136630 0.544762 0.980418 0.044 Uiso 1 1 calc R . . . .
C22 C 0.2796(4) 0.6472(3) 1.0705(2) 0.0515(11) Uani 1 1 d . . . . .
H22A H 0.314437 0.708487 1.048336 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.341776 0.639161 1.101360 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.234961 0.665856 1.099768 0.077 Uiso 1 1 calc GR . . . .
C23 C 0.0638(3) 0.3979(3) 0.62833(15) 0.0222(6) Uani 1 1 d . . . . .
H23A H 0.020600 0.338866 0.650596 0.027 Uiso 1 1 calc R . . . .
H23B H 0.014300 0.432079 0.611458 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1269(3) 0.4177(3) 0.51867(16) 0.0250(7) Uani 1 1 d . . . . .
H24A H 0.156817 0.498735 0.544954 0.030 Uiso 1 1 calc R . . . .
H24B H 0.060329 0.395853 0.475645 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2227(3) 0.4017(3) 0.49568(16) 0.0234(7) Uani 1 1 d . . . . .
C26 C 0.3568(3) 0.3513(3) 0.49252(16) 0.0239(7) Uani 1 1 d . . . . .
C27 C 0.4350(3) 0.3080(3) 0.50285(17) 0.0269(7) Uani 1 1 d . . . . .
H27 H 0.443652 0.275073 0.541286 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4997(3) 0.3147(3) 0.45492(18) 0.0327(8) Uani 1 1 d . . . . .
H28 H 0.554070 0.286073 0.460704 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4870(3) 0.3626(3) 0.39831(18) 0.0332(8) Uani 1 1 d . . . . .
H29 H 0.532424 0.364828 0.366221 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4110(3) 0.4067(3) 0.38736(18) 0.0320(8) Uani 1 1 d . . . . .
H30 H 0.403743 0.440447 0.349201 0.038 Uiso 1 1 calc R . . . .
C31 C 0.3449(3) 0.3992(3) 0.43534(17) 0.0258(7) Uani 1 1 d . . . . .
C32 C 0.2281(3) 0.4999(3) 0.39685(17) 0.0314(8) Uani 1 1 d . . . . .
H32A H 0.297938 0.552035 0.385487 0.038 Uiso 1 1 calc R . . . .
H32B H 0.203743 0.547538 0.426341 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1315(3) 0.4281(3) 0.32763(19) 0.0385(9) Uani 1 1 d . . . . .
H33A H 0.155190 0.381309 0.297802 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.114942 0.477659 0.301320 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.061011 0.378188 0.338454 0.058 Uiso 1 1 calc GR . . . .
C34 C -0.0065(3) 0.2283(3) 0.52643(17) 0.0272(7) Uani 1 1 d . . . . .
H34A H -0.004777 0.208632 0.475979 0.033 Uiso 1 1 calc R . . . .
H34B H -0.083058 0.224639 0.525089 0.033 Uiso 1 1 calc R . . . .
C35 C 0.0086(3) 0.1453(3) 0.56340(16) 0.0256(7) Uani 1 1 d . . . . .
C36 C 0.0898(3) 0.0736(3) 0.63307(17) 0.0286(7) Uani 1 1 d . . . . .
C37 C 0.1663(4) 0.0543(3) 0.68179(19) 0.0365(8) Uani 1 1 d . . . . .
H37 H 0.247072 0.108111 0.701691 0.044 Uiso 1 1 calc R . . . .
C38 C 0.1188(4) -0.0472(3) 0.6997(2) 0.0447(10) Uani 1 1 d . . . . .
H38 H 0.168393 -0.064993 0.731422 0.054 Uiso 1 1 calc R . . . .
C39 C -0.0013(4) -0.1244(3) 0.6720(2) 0.0462(10) Uani 1 1 d . . . . .
H39 H -0.031641 -0.191243 0.687650 0.055 Uiso 1 1 calc R . . . .
C40 C -0.0757(4) -0.1065(3) 0.6233(2) 0.0406(9) Uani 1 1 d . . . . .
H40 H -0.156415 -0.160620 0.603582 0.049 Uiso 1 1 calc R . . . .
C41 C -0.0284(3) -0.0054(3) 0.60377(17) 0.0301(8) Uani 1 1 d . . . . .
C42 C -0.1994(3) -0.0150(3) 0.51208(19) 0.0341(8) Uani 1 1 d . . . . .
H42A H -0.228000 -0.098325 0.495324 0.041 Uiso 1 1 calc R . . . .
H42B H -0.202522 0.013451 0.468850 0.041 Uiso 1 1 calc R . . . .
C43 C -0.2797(3) 0.0063(3) 0.5506(2) 0.0471(10) Uani 1 1 d . . . . .
H43A H -0.359938 -0.033811 0.517773 0.071 Uiso 1 1 calc GR . . . .
H43B H -0.253851 0.088470 0.565611 0.071 Uiso 1 1 calc GR . . . .
H43C H -0.277359 -0.021955 0.593398 0.071 Uiso 1 1 calc GR . . . .
C44 C 0.4740(3) 0.3472(3) 0.71145(17) 0.0251(7) Uani 1 1 d . . . . .
C45 C 0.5535(3) 0.2967(3) 0.70451(16) 0.0252(7) Uani 1 1 d . . . . .
C46 C 0.6735(3) 0.3577(3) 0.74067(18) 0.0314(8) Uani 1 1 d . . . . .
H46 H 0.706775 0.432444 0.772364 0.038 Uiso 1 1 calc R . . . .
C47 C 0.7436(3) 0.3078(3) 0.72980(19) 0.0366(8) Uani 1 1 d . . . . .
H47 H 0.825426 0.349807 0.753767 0.044 Uiso 1 1 calc R . . . .
C48 C 0.6974(3) 0.1995(3) 0.68531(19) 0.0372(9) Uani 1 1 d . . . . .
H48 H 0.746702 0.166623 0.678940 0.045 Uiso 1 1 calc R . . . .
C49 C 0.5782(4) 0.1380(3) 0.6495(2) 0.0401(9) Uani 1 1 d . . . . .
H49 H 0.545881 0.062895 0.618473 0.048 Uiso 1 1 calc R . . . .
C50 C 0.5066(3) 0.1857(3) 0.65904(18) 0.0328(8) Uani 1 1 d . . . . .
H50 H 0.425023 0.143126 0.634597 0.039 Uiso 1 1 calc R . . . .
Cl03 Cl 0.24074(8) 0.75473(7) 0.58859(4) 0.0308(2) Uani 1 1 d . . . . .
O3 O 0.3321(2) 0.7374(2) 0.62832(13) 0.0397(6) Uani 1 1 d . . . . .
O4 O 0.2809(3) 0.8728(2) 0.59398(17) 0.0607(8) Uani 1 1 d . . . . .
O5 O 0.1468(3) 0.7162(3) 0.61897(17) 0.0642(9) Uani 1 1 d . . . . .
O6 O 0.2006(3) 0.6915(3) 0.51483(14) 0.0726(11) Uani 1 1 d . . . . .
Cl05 Cl 0.98528(8) 0.65370(8) 0.87863(5) 0.0422(2) Uani 1 1 d . . . . .
O7 O 1.0502(3) 0.7142(2) 0.83600(15) 0.0572(8) Uani 1 1 d . . . . .
O8 O 0.9608(3) 0.5367(2) 0.85661(17) 0.0651(9) Uani 1 1 d . . . . .
O9 O 1.0542(3) 0.7013(3) 0.95298(15) 0.0731(10) Uani 1 1 d . . . . .
O10 O 0.8777(3) 0.6555(4) 0.8674(2) 0.0964(14) Uani 1 1 d . . . . .
O0AA O -0.0325(3) 0.2381(3) 0.73438(17) 0.0668(9) Uani 1 1 d . . . . .
N11 N 0.0218(3) 0.2149(3) 0.84434(18) 0.0441(8) Uani 1 1 d D . . . .
C51A C -0.0495(7) 0.2604(6) 0.8734(4) 0.0753(14) Uani 0.749(4) 1 d D . P A 1
H51A H -0.130952 0.199883 0.858694 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H51B H -0.045829 0.324053 0.854326 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H51C H -0.019058 0.287373 0.926347 0.113 Uiso 0.749(4) 1 calc GR . P A 1
C51B C 0.003(2) 0.2085(18) 0.9134(8) 0.0753(14) Uani 0.251(4) 1 d D . P A 2
H51D H 0.017702 0.283293 0.941027 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H51E H 0.056339 0.185993 0.940143 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H51F H -0.078093 0.151676 0.905951 0.113 Uiso 0.251(4) 1 calc GR . P A 2
C52A C 0.0654(7) 0.1574(6) 0.8868(4) 0.0753(14) Uani 0.749(4) 1 d D . P A 1
H52A H 0.109707 0.207929 0.936080 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H52B H 0.116707 0.136775 0.865014 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H52C H -0.000290 0.087999 0.888369 0.113 Uiso 0.749(4) 1 calc GR . P A 1
C52B C 0.1011(17) 0.1730(17) 0.8254(11) 0.0753(14) Uani 0.251(4) 1 d D . P A 2
H52D H 0.174049 0.208943 0.865416 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H52E H 0.118140 0.192252 0.781650 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H52F H 0.063856 0.089918 0.816580 0.113 Uiso 0.251(4) 1 calc GR . P A 2
C53A C 0.0232(5) 0.2104(4) 0.7770(3) 0.0470(13) Uani 0.749(4) 1 d D . P A 1
H53A H 0.071744 0.183284 0.760232 0.056 Uiso 0.749(4) 1 calc R . P A 1
C53B C -0.0440(14) 0.2338(13) 0.7930(8) 0.0470(13) Uani 0.251(4) 1 d D . P A 2
H53B H -0.105742 0.244917 0.803813 0.056 Uiso 0.251(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.3999(9) . ?
Zn1 O1 1.970(2) . ?
Zn1 N1 2.363(2) . ?
Zn1 N2 2.075(3) . ?
Zn1 N4 2.049(2) . ?
Zn2 O1 1.9466(19) . ?
Zn2 O2 2.017(2) . ?
Zn2 N6 2.273(3) . ?
Zn2 N7 2.038(2) . ?
Zn2 N9 2.022(3) . ?
S1 C44 1.695(3) . ?
O1 C1 1.421(3) . ?
O2 C44 1.248(4) . ?
N1 C2 1.474(4) . ?
N1 C3 1.481(4) . ?
N1 C13 1.469(4) . ?
N2 C4 1.338(4) . ?
N2 C5 1.400(4) . ?
N3 C4 1.351(4) . ?
N3 C10 1.395(4) . ?
N3 C11 1.463(4) . ?
N4 C14 1.318(4) . ?
N4 C15 1.408(4) . ?
N5 C14 1.360(4) . ?
N5 C20 1.396(4) . ?
N5 C21 1.462(4) . ?
N6 C23 1.479(3) . ?
N6 C24 1.472(4) . ?
N6 C34 1.474(4) . ?
N7 C25 1.321(4) . ?
N7 C26 1.392(4) . ?
N8 C25 1.348(4) . ?
N8 C31 1.391(4) . ?
N8 C32 1.472(4) . ?
N9 C35 1.319(4) . ?
N9 C36 1.403(4) . ?
N10 C35 1.358(4) . ?
N10 C41 1.387(4) . ?
N10 C42 1.464(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(4) . ?
C1 C23 1.532(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.484(5) . ?
C5 C6 1.387(5) . ?
C5 C10 1.409(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.490(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.512(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.514(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.402(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.497(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.494(4) . ?
C36 C37 1.393(5) . ?
C36 C41 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.362(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.517(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.496(4) . ?
C45 C46 1.397(5) . ?
C45 C50 1.402(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(5) . ?
C50 H50 0.9500 . ?
Cl03 O3 1.436(2) . ?
Cl03 O4 1.426(3) . ?
Cl03 O5 1.423(3) . ?
Cl03 O6 1.416(3) . ?
Cl05 O7 1.423(3) . ?
Cl05 O8 1.437(3) . ?
Cl05 O9 1.428(3) . ?
Cl05 O10 1.412(3) . ?
O0AA C53A 1.218(6) . ?
O0AA C53B 1.198(15) . ?
N11 C51A 1.481(7) . ?
N11 C51B 1.437(13) . ?
N11 C52A 1.429(7) . ?
N11 C52B 1.467(14) . ?
N11 C53A 1.320(6) . ?
N11 C53B 1.332(14) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53A H53A 0.9500 . ?
C53B H53B 0.9500 . ?

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 103.89(6) . . ?
O1 Zn1 N1 80.11(8) . . ?
O1 Zn1 N2 114.55(9) . . ?
O1 Zn1 N4 113.68(10) . . ?
N1 Zn1 S1 175.44(7) . . ?
N2 Zn1 S1 100.39(8) . . ?
N2 Zn1 N1 75.78(9) . . ?
N4 Zn1 S1 102.82(7) . . ?
N4 Zn1 N1 77.23(9) . . ?
N4 Zn1 N2 118.43(10) . . ?
O1 Zn2 O2 103.61(9) . . ?
O1 Zn2 N6 81.88(9) . . ?
O1 Zn2 N7 121.27(9) . . ?
O1 Zn2 N9 116.53(9) . . ?
O2 Zn2 N6 174.35(9) . . ?
O2 Zn2 N7 100.40(10) . . ?
O2 Zn2 N9 97.18(10) . . ?
N7 Zn2 N6 77.54(9) . . ?
N9 Zn2 N6 78.93(10) . . ?
N9 Zn2 N7 112.40(10) . . ?
C44 S1 Zn1 114.89(12) . . ?
Zn2 O1 Zn1 127.24(10) . . ?
C1 O1 Zn1 115.58(16) . . ?
C1 O1 Zn2 116.63(17) . . ?
C44 O2 Zn2 139.0(2) . . ?
C2 N1 Zn1 100.60(16) . . ?
C2 N1 C3 112.6(2) . . ?
C3 N1 Zn1 109.77(18) . . ?
C13 N1 Zn1 106.99(18) . . ?
C13 N1 C2 113.2(2) . . ?
C13 N1 C3 112.8(2) . . ?
C4 N2 Zn1 117.1(2) . . ?
C4 N2 C5 105.4(2) . . ?
C5 N2 Zn1 134.5(2) . . ?
C4 N3 C10 107.4(3) . . ?
C4 N3 C11 127.0(3) . . ?
C10 N3 C11 125.5(3) . . ?
C14 N4 Zn1 116.9(2) . . ?
C14 N4 C15 106.1(2) . . ?
C15 N4 Zn1 136.9(2) . . ?
C14 N5 C20 106.5(2) . . ?
C14 N5 C21 127.2(3) . . ?
C20 N5 C21 126.3(3) . . ?
C23 N6 Zn2 101.38(18) . . ?
C24 N6 Zn2 107.64(18) . . ?
C24 N6 C23 114.0(2) . . ?
C24 N6 C34 113.4(2) . . ?
C34 N6 Zn2 106.92(17) . . ?
C34 N6 C23 112.4(2) . . ?
C25 N7 Zn2 115.31(18) . . ?
C25 N7 C26 106.0(2) . . ?
C26 N7 Zn2 138.0(2) . . ?
C25 N8 C31 106.7(2) . . ?
C25 N8 C32 127.0(2) . . ?
C31 N8 C32 126.0(2) . . ?
C35 N9 Zn2 115.8(2) . . ?
C35 N9 C36 105.9(3) . . ?
C36 N9 Zn2 138.1(2) . . ?
C35 N10 C41 106.8(3) . . ?
C35 N10 C42 127.0(3) . . ?
C41 N10 C42 126.2(3) . . ?
O1 C1 H1 109.1 . . ?
O1 C1 C2 109.4(2) . . ?
O1 C1 C23 110.8(2) . . ?
C2 C1 H1 109.1 . . ?
C2 C1 C23 109.4(2) . . ?
C23 C1 H1 109.1 . . ?
N1 C2 C1 109.2(2) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 109.7(2) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 N3 112.7(3) . . ?
N2 C4 C3 123.5(3) . . ?
N3 C4 C3 123.8(3) . . ?
N2 C5 C10 109.0(3) . . ?
C6 C5 N2 131.5(3) . . ?
C6 C5 C10 119.5(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.6(3) . . ?
C10 C9 H9 121.7 . . ?
N3 C10 C5 105.5(3) . . ?
C9 C10 N3 131.9(3) . . ?
C9 C10 C5 122.5(3) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
N3 C11 C12 112.8(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
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 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
N1 C13 C14 109.6(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N4 C14 N5 112.9(3) . . ?
N4 C14 C13 123.5(3) . . ?
N5 C14 C13 123.5(3) . . ?
C16 C15 N4 131.2(3) . . ?
C16 C15 C20 120.7(3) . . ?
C20 C15 N4 108.0(3) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.4(3) . . ?
C20 C19 H19 121.8 . . ?
N5 C20 C15 106.5(3) . . ?
N5 C20 C19 131.6(3) . . ?
C19 C20 C15 122.0(3) . . ?
N5 C21 H21A 109.2 . . ?
N5 C21 H21B 109.2 . . ?
N5 C21 C22 111.9(3) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C1 110.0(2) . . ?
N6 C23 H23A 109.7 . . ?
N6 C23 H23B 109.7 . . ?
C1 C23 H23A 109.7 . . ?
C1 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 H24A 110.1 . . ?
N6 C24 H24B 110.1 . . ?
N6 C24 C25 107.8(2) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
N7 C25 N8 112.9(3) . . ?
N7 C25 C24 122.2(2) . . ?
N8 C25 C24 124.9(3) . . ?
N7 C26 C31 108.3(3) . . ?
C27 C26 N7 131.1(3) . . ?
C27 C26 C31 120.6(3) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.3(3) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(3) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.4(3) . . ?
C31 C30 H30 121.8 . . ?
N8 C31 C26 106.1(3) . . ?
N8 C31 C30 132.0(3) . . ?
C30 C31 C26 122.0(3) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
N8 C32 C33 113.4(3) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.8 . . ?
N6 C34 H34B 109.8 . . ?
N6 C34 C35 109.3(3) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N9 C35 N10 112.5(3) . . ?
N9 C35 C34 122.2(3) . . ?
N10 C35 C34 125.3(3) . . ?
C37 C36 N9 130.0(3) . . ?
C41 C36 N9 108.3(3) . . ?
C41 C36 C37 121.7(3) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 C36 116.6(4) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(4) . . ?
C41 C40 H40 121.4 . . ?
N10 C41 C36 106.4(3) . . ?
N10 C41 C40 132.4(4) . . ?
C36 C41 C40 121.1(3) . . ?
N10 C42 H42A 109.0 . . ?
N10 C42 H42B 109.0 . . ?
N10 C42 C43 112.9(3) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
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 126.5(2) . . ?
O2 C44 C45 116.1(3) . . ?
C45 C44 S1 117.4(2) . . ?
C46 C45 C44 122.0(3) . . ?
C46 C45 C50 119.0(3) . . ?
C50 C45 C44 119.0(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
O4 Cl03 O3 110.88(17) . . ?
O5 Cl03 O3 108.15(16) . . ?
O5 Cl03 O4 108.64(19) . . ?
O6 Cl03 O3 110.27(16) . . ?
O6 Cl03 O4 109.54(19) . . ?
O6 Cl03 O5 109.3(2) . . ?
O7 Cl05 O8 108.69(18) . . ?
O7 Cl05 O9 109.4(2) . . ?
O9 Cl05 O8 107.99(19) . . ?
O10 Cl05 O7 110.4(2) . . ?
O10 Cl05 O8 108.2(2) . . ?
O10 Cl05 O9 112.1(2) . . ?
C51B N11 C52B 115.8(13) . . ?
C52A N11 C51A 116.2(4) . . ?
C53A N11 C51A 119.0(4) . . ?
C53A N11 C52A 123.5(4) . . ?
C53B N11 C51B 123.8(12) . . ?
C53B N11 C52B 118.9(11) . . ?
N11 C51A H51A 109.5 . . ?
N11 C51A H51B 109.5 . . ?
N11 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
N11 C51B H51D 109.5 . . ?
N11 C51B H51E 109.5 . . ?
N11 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
N11 C52A H52A 109.5 . . ?
N11 C52A H52B 109.5 . . ?
N11 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N11 C52B H52D 109.5 . . ?
N11 C52B H52E 109.5 . . ?
N11 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O0AA C53A N11 125.6(5) . . ?
O0AA C53A H53A 117.2 . . ?
N11 C53A H53A 117.2 . . ?
O0AA C53B N11 126.1(13) . . ?
O0AA C53B H53B 116.9 . . ?
N11 C53B H53B 116.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C44 O2 4.2(3) . . . . ?
Zn1 S1 C44 C45 -176.02(18) . . . . ?
Zn1 O1 C1 C2 -40.1(3) . . . . ?
Zn1 O1 C1 C23 -160.85(18) . . . . ?
Zn1 N1 C2 C1 -42.2(2) . . . . ?
Zn1 N1 C3 C4 -15.1(3) . . . . ?
Zn1 N1 C13 C14 -24.6(3) . . . . ?
Zn1 N2 C4 N3 -163.0(2) . . . . ?
Zn1 N2 C4 C3 15.1(4) . . . . ?
Zn1 N2 C5 C6 -23.4(5) . . . . ?
Zn1 N2 C5 C10 157.3(2) . . . . ?
Zn1 N4 C14 N5 179.6(2) . . . . ?
Zn1 N4 C14 C13 -3.6(4) . . . . ?
Zn1 N4 C15 C16 -1.8(6) . . . . ?
Zn1 N4 C15 C20 179.2(2) . . . . ?
Zn2 O1 C1 C2 147.8(2) . . . . ?
Zn2 O1 C1 C23 27.0(3) . . . . ?
Zn2 O2 C44 S1 21.1(5) . . . . ?
Zn2 O2 C44 C45 -158.7(2) . . . . ?
Zn2 N6 C23 C1 42.1(3) . . . . ?
Zn2 N6 C24 C25 29.0(3) . . . . ?
Zn2 N6 C34 C35 26.8(3) . . . . ?
Zn2 N7 C25 N8 171.4(2) . . . . ?
Zn2 N7 C25 C24 -9.1(4) . . . . ?
Zn2 N7 C26 C27 12.4(5) . . . . ?
Zn2 N7 C26 C31 -169.9(2) . . . . ?
Zn2 N9 C35 N10 -176.88(18) . . . . ?
Zn2 N9 C35 C34 1.8(4) . . . . ?
Zn2 N9 C36 C37 -3.8(5) . . . . ?
Zn2 N9 C36 C41 173.9(2) . . . . ?
S1 C44 C45 C46 -14.2(4) . . . . ?
S1 C44 C45 C50 167.3(2) . . . . ?
O1 C1 C2 N1 57.2(3) . . . . ?
O1 C1 C23 N6 -48.5(3) . . . . ?
O2 C44 C45 C46 165.6(3) . . . . ?
O2 C44 C45 C50 -13.0(4) . . . . ?
N1 C3 C4 N2 2.0(4) . . . . ?
N1 C3 C4 N3 179.9(3) . . . . ?
N1 C13 C14 N4 21.3(5) . . . . ?
N1 C13 C14 N5 -162.2(3) . . . . ?
N2 C5 C6 C7 177.1(3) . . . . ?
N2 C5 C10 N3 2.2(3) . . . . ?
N2 C5 C10 C9 -175.9(3) . . . . ?
N4 C15 C16 C17 -179.6(3) . . . . ?
N4 C15 C20 N5 0.6(4) . . . . ?
N4 C15 C20 C19 -179.6(3) . . . . ?
N6 C24 C25 N7 -15.8(4) . . . . ?
N6 C24 C25 N8 163.6(3) . . . . ?
N6 C34 C35 N9 -21.4(4) . . . . ?
N6 C34 C35 N10 157.1(3) . . . . ?
N7 C26 C27 C28 177.7(3) . . . . ?
N7 C26 C31 N8 1.3(3) . . . . ?
N7 C26 C31 C30 -178.8(3) . . . . ?
N9 C36 C37 C38 177.3(3) . . . . ?
N9 C36 C41 N10 2.1(3) . . . . ?
N9 C36 C41 C40 -176.5(3) . . . . ?
C2 N1 C3 C4 -126.3(3) . . . . ?
C2 N1 C13 C14 85.3(3) . . . . ?
C2 C1 C23 N6 -169.3(2) . . . . ?
C3 N1 C2 C1 74.6(3) . . . . ?
C3 N1 C13 C14 -145.4(3) . . . . ?
C4 N2 C5 C6 177.9(3) . . . . ?
C4 N2 C5 C10 -1.4(3) . . . . ?
C4 N3 C10 C5 -2.1(3) . . . . ?
C4 N3 C10 C9 175.7(4) . . . . ?
C4 N3 C11 C12 113.9(4) . . . . ?
C5 N2 C4 N3 0.1(4) . . . . ?
C5 N2 C4 C3 178.2(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C5 C10 N3 -177.2(3) . . . . ?
C6 C5 C10 C9 4.8(5) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 N3 -179.9(3) . . . . ?
C8 C9 C10 C5 -2.5(5) . . . . ?
C10 N3 C4 N2 1.3(4) . . . . ?
C10 N3 C4 C3 -176.8(3) . . . . ?
C10 N3 C11 C12 -71.0(4) . . . . ?
C10 C5 C6 C7 -3.7(5) . . . . ?
C11 N3 C4 N2 177.1(3) . . . . ?
C11 N3 C4 C3 -1.0(5) . . . . ?
C11 N3 C10 C5 -178.0(3) . . . . ?
C11 N3 C10 C9 -0.2(6) . . . . ?
C13 N1 C2 C1 -156.0(2) . . . . ?
C13 N1 C3 C4 104.1(3) . . . . ?
C14 N4 C15 C16 179.3(4) . . . . ?
C14 N4 C15 C20 0.3(4) . . . . ?
C14 N5 C20 C15 -1.3(4) . . . . ?
C14 N5 C20 C19 179.0(4) . . . . ?
C14 N5 C21 C22 -84.7(4) . . . . ?
C15 N4 C14 N5 -1.2(4) . . . . ?
C15 N4 C14 C13 175.6(3) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C15 C20 N5 -178.5(3) . . . . ?
C16 C15 C20 C19 1.3(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 N5 178.8(4) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C20 N5 C14 N4 1.6(4) . . . . ?
C20 N5 C14 C13 -175.2(3) . . . . ?
C20 N5 C21 C22 93.9(4) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?
C21 N5 C14 N4 -179.6(3) . . . . ?
C21 N5 C14 C13 3.6(5) . . . . ?
C21 N5 C20 C15 179.9(3) . . . . ?
C21 N5 C20 C19 0.2(6) . . . . ?
C23 N6 C24 C25 140.6(3) . . . . ?
C23 N6 C34 C35 -83.6(3) . . . . ?
C23 C1 C2 N1 178.7(2) . . . . ?
C24 N6 C23 C1 -73.3(3) . . . . ?
C24 N6 C34 C35 145.3(2) . . . . ?
C25 N7 C26 C27 -178.0(3) . . . . ?
C25 N7 C26 C31 -0.3(3) . . . . ?
C25 N8 C31 C26 -1.8(3) . . . . ?
C25 N8 C31 C30 178.3(3) . . . . ?
C25 N8 C32 C33 -96.9(4) . . . . ?
C26 N7 C25 N8 -0.9(3) . . . . ?
C26 N7 C25 C24 178.6(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C26 C31 N8 179.3(3) . . . . ?
C27 C26 C31 C30 -0.7(5) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 N8 -178.9(3) . . . . ?
C29 C30 C31 C26 1.2(5) . . . . ?
C31 N8 C25 N7 1.8(3) . . . . ?
C31 N8 C25 C24 -177.7(3) . . . . ?
C31 N8 C32 C33 90.6(4) . . . . ?
C31 C26 C27 C28 0.2(5) . . . . ?
C32 N8 C25 N7 -171.9(3) . . . . ?
C32 N8 C25 C24 8.6(5) . . . . ?
C32 N8 C31 C26 171.9(3) . . . . ?
C32 N8 C31 C30 -8.0(5) . . . . ?
C34 N6 C23 C1 155.9(2) . . . . ?
C34 N6 C24 C25 -89.0(3) . . . . ?
C35 N9 C36 C37 -178.6(3) . . . . ?
C35 N9 C36 C41 -0.9(3) . . . . ?
C35 N10 C41 C36 -2.4(3) . . . . ?
C35 N10 C41 C40 175.9(3) . . . . ?
C35 N10 C42 C43 -93.2(4) . . . . ?
C36 N9 C35 N10 -0.7(3) . . . . ?
C36 N9 C35 C34 178.0(2) . . . . ?
C36 C37 C38 C39 -2.2(5) . . . . ?
C37 C36 C41 N10 -180.0(3) . . . . ?
C37 C36 C41 C40 1.4(5) . . . . ?
C37 C38 C39 C40 3.6(5) . . . . ?
C38 C39 C40 C41 -2.2(5) . . . . ?
C39 C40 C41 N10 -178.3(3) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C41 N10 C35 N9 2.0(3) . . . . ?
C41 N10 C35 C34 -176.6(3) . . . . ?
C41 N10 C42 C43 88.3(4) . . . . ?
C41 C36 C37 C38 -0.2(4) . . . . ?
C42 N10 C35 N9 -176.7(3) . . . . ?
C42 N10 C35 C34 4.6(5) . . . . ?
C42 N10 C41 C36 176.3(3) . . . . ?
C42 N10 C41 C40 -5.4(5) . . . . ?
C44 C45 C46 C47 -177.4(3) . . . . ?
C44 C45 C50 C49 177.8(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C45 C50 C49 -0.7(5) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C48 C49 C50 C45 0.3(5) . . . . ?
C50 C45 C46 C47 1.1(5) . . . . ?
C51A N11 C53A O0AA -2.1(8) . . . . ?
C51B N11 C53B O0AA -178.8(14) . . . . ?
C52A N11 C53A O0AA 164.6(5) . . . . ?
C52B N11 C53B O0AA -13(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.097 0.000 0.000 319.0 82.2 ?
2 0.432 0.881 0.513 12.0 0.0 ?
3 0.568 0.119 0.487 12.0 0.0 ?

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

data_Zn2mercaptobenzoic
_database_code_depnum_ccdc_archive 'CCDC 2049016'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 N10 O3 S Zn2, 2(B F4), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H68 B2 F8 N12 O5 S Zn2'
_chemical_formula_weight         1325.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.8019(6)
_cell_length_b                   15.1522(3)
_cell_length_c                   29.4177(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.4350(10)
_cell_angle_gamma                90
_cell_volume                     11950.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25488
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60678
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.066
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      146(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9187
_reflns_number_total             10512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)'
_refine_diff_density_max         1.717
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.042
_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)+(0.1054P)²+104.2883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All S(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5A-C21A \\sim N5B-C21B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 N12-C56B \\sim N12-C56A
 with sigma of 0.02
 N12-C54A \\sim N12-C54B \\sim N12-C55B \\sim N12-C55A
 with sigma of 0.02
 N11-C51 \\sim N11-C52A \\sim N11-C52B
 with sigma of 0.02
 F6A-B2A \\sim F5A-B2A \\sim F8A-B2A \\sim F7A-B2A \\sim F8B-B2B \\sim F6B-B2B
\\sim F5B-B2B
 with sigma of 0.02
 C20-C15 \\sim C16-C15 \\sim C17-C16 \\sim C18-C17 \\sim C19B-C18 \\sim
C19A-C18 \\sim C20-C19B \\sim C20-
 C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
Uanis(C52B) = Uanis(C52A)
Uanis(B2B) = Uanis(B2A)
Uanis(F5A) = Uanis(F5B) = Uanis(F6A) = Uanis(F6B) = Uanis(F7A) = Uanis(F7B) =
Uanis(F8A) = Uanis(F8B)
Uanis(C51) = Uanis(C52B) = Uanis(C52A)
Uanis(C56A) = Uanis(C56B)
Uanis(C54A) = Uanis(C54B)
Uanis(C55A) = Uanis(C55B)
Uanis(F2) = Uanis(F4B) = Uanis(F4A)
Uanis(N4) = Uanis(N5A) = Uanis(N5B)
4. Others
 Sof(N5B)=Sof(H18A)=Sof(C19B)=Sof(H19B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=
 Sof(F8B)=Sof(B2B)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C54B)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56B)=
 Sof(H56B)=1-FVAR(1)
 Sof(N5A)=Sof(H18)=Sof(C19A)=Sof(H19A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(B2A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56A)=Sof(H56A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21A(H21A,H21B),
 C21B(H21C,H21D), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,
 H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C18(H18A),
 C19A(H19A), C19B(H19B), C27(H27), C28(H28), C29(H29), C30(H30), C37(H37),
 C38(H38), C39(H39), C40(H40), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
  C56A(H56A), C56B(H56B)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C33(H33A,
 H33B,H33C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52A(H52A,H52B,H52C),
 C52B(H52D,H52E,H52F), C54A(H54A,H54B,H54C), C54B(H54D,H54E,H54F), C55A(H55A,
 H55B,H55C), C55B(H55D,H55E,H55F)
5.e Idealised tetrahedral OH refined as rotating group:
 S1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61949(2) 0.45503(4) 0.37584(2) 0.03608(19) Uani 1 1 d . . . . .
Zn2 Zn 0.64326(2) 0.55902(4) 0.48756(2) 0.03388(19) Uani 1 1 d . . . . .
S1 S 0.42781(6) 0.91665(11) 0.28545(6) 0.0583(4) Uani 1 1 d . . . . .
H1 H 0.446213 0.965033 0.264432 0.070 Uiso 1 1 calc GR . . . .
O1 O 0.65294(13) 0.4645(2) 0.44702(13) 0.0375(8) Uani 1 1 d . . . . .
O2 O 0.57649(13) 0.5641(2) 0.36450(13) 0.0423(9) Uani 1 1 d . . . . .
O3 O 0.60006(13) 0.6401(2) 0.43449(13) 0.0390(8) Uani 1 1 d . . . . .
N1 N 0.66863(16) 0.3273(3) 0.39071(19) 0.0444(11) Uani 1 1 d . . . . .
N2 N 0.66127(15) 0.4781(3) 0.33467(16) 0.0371(9) Uani 1 1 d . . . . .
N3 N 0.71635(17) 0.4344(3) 0.30226(18) 0.0455(11) Uani 1 1 d . . . . .
N4 N 0.56808(17) 0.3595(3) 0.3465(2) 0.0525(11) Uani 1 1 d . . . . .
N5A N 0.5443(3) 0.2224(6) 0.3273(4) 0.0525(11) Uani 0.606(4) 1 d D . P A 1
N5B N 0.5475(5) 0.2135(9) 0.3529(6) 0.0525(11) Uani 0.394(4) 1 d D . P A 2
N6 N 0.69404(16) 0.4645(3) 0.54908(16) 0.0409(10) Uani 1 1 d . . . . .
N7 N 0.69708(18) 0.6419(3) 0.52887(19) 0.0519(13) Uani 1 1 d . . . . .
N8 N 0.7612(2) 0.6734(4) 0.5968(2) 0.0671(17) Uani 1 1 d . . . . .
N9 N 0.60009(16) 0.5342(3) 0.52735(16) 0.0408(10) Uani 1 1 d . . . . .
N10 N 0.58604(19) 0.4678(4) 0.58853(17) 0.0517(12) Uani 1 1 d . . . . .
C1 C 0.6814(2) 0.3907(3) 0.4716(2) 0.0463(14) Uani 1 1 d . . . . .
H1A H 0.656336 0.348710 0.475482 0.056 Uiso 1 1 calc R . . . .
C2 C 0.7043(3) 0.3430(5) 0.4429(3) 0.0663(19) Uani 1 1 d . . . . .
H2A H 0.716373 0.285390 0.458632 0.080 Uiso 1 1 calc R . . . .
H2B H 0.733493 0.376641 0.442274 0.080 Uiso 1 1 calc R . . . .
C3 C 0.6965(3) 0.3278(5) 0.3593(3) 0.0599(17) Uani 1 1 d . . . . .
H3A H 0.684358 0.279713 0.335022 0.072 Uiso 1 1 calc R . . . .
H3B H 0.732062 0.316057 0.378906 0.072 Uiso 1 1 calc R . . . .
C4 C 0.69237(19) 0.4142(4) 0.33287(19) 0.0402(12) Uani 1 1 d . . . . .
C5 C 0.66530(19) 0.5435(4) 0.3036(2) 0.0400(12) Uani 1 1 d . . . . .
C6 C 0.6402(2) 0.6244(4) 0.2903(2) 0.0437(12) Uani 1 1 d . . . . .
H6 H 0.615479 0.642302 0.302599 0.052 Uiso 1 1 calc R . . . .
C7 C 0.6535(2) 0.6774(4) 0.2579(2) 0.0506(14) Uani 1 1 d . . . . .
H7 H 0.637695 0.733073 0.248657 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6890(2) 0.6510(4) 0.2389(2) 0.0517(14) Uani 1 1 d . . . . .
H8 H 0.697222 0.689562 0.217517 0.062 Uiso 1 1 calc R . . . .
C9 C 0.7128(2) 0.5696(4) 0.2505(2) 0.0490(14) Uani 1 1 d . . . . .
H9 H 0.736090 0.550587 0.236613 0.059 Uiso 1 1 calc R . . . .
C10 C 0.70072(19) 0.5175(4) 0.2834(2) 0.0427(12) Uani 1 1 d . . . . .
C11 C 0.7532(3) 0.3807(5) 0.2911(3) 0.0662(19) Uani 1 1 d . . . . .
H11A H 0.748607 0.388724 0.256289 0.079 Uiso 1 1 calc R . . . .
H11B H 0.747556 0.317612 0.296164 0.079 Uiso 1 1 calc R . . . .
C12 C 0.8056(3) 0.4053(7) 0.3225(3) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.829085 0.373179 0.311480 0.131 Uiso 1 1 calc GR . . . .
H12B H 0.811629 0.389917 0.356538 0.131 Uiso 1 1 calc GR . . . .
H12C H 0.810272 0.468949 0.319986 0.131 Uiso 1 1 calc GR . . . .
C13 C 0.6373(3) 0.2513(5) 0.3896(3) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.638976 0.236842 0.422925 0.086 Uiso 1 1 calc R . . . .
H13B H 0.648667 0.199286 0.376055 0.086 Uiso 1 1 calc R . . . .
C14 C 0.5837(2) 0.2762(4) 0.3568(4) 0.080(3) Uani 1 1 d . . . . .
C15 C 0.5165(2) 0.3537(4) 0.3213(2) 0.0516(15) Uani 1 1 d D . . . .
C16 C 0.4816(2) 0.4198(5) 0.3026(2) 0.0539(15) Uani 1 1 d D . . . .
H16 H 0.491219 0.480099 0.305046 0.065 Uiso 1 1 calc R . . . .
C17 C 0.4320(2) 0.3948(6) 0.2800(3) 0.075(2) Uani 1 1 d D . . . .
H17 H 0.407219 0.438747 0.266794 0.090 Uiso 1 1 calc R . . . .
C18 C 0.4181(3) 0.3064(6) 0.2765(3) 0.091(3) Uani 1 1 d D . . . .
H18 H 0.384736 0.290952 0.257235 0.109 Uiso 0.606(4) 1 calc R . P A 1
H18A H 0.384465 0.290082 0.269965 0.109 Uiso 0.394(4) 1 calc R . P A 2
C19A C 0.4514(4) 0.2400(9) 0.3001(7) 0.075(7) Uani 0.606(4) 1 d D . P A 1
H19A H 0.441244 0.182385 0.305133 0.090 Uiso 0.606(4) 1 calc R . P A 1
C19B C 0.4544(5) 0.2428(15) 0.2826(10) 0.076(11) Uani 0.394(4) 1 d D . P A 2
H19B H 0.447804 0.187916 0.265846 0.091 Uiso 0.394(4) 1 calc R . P A 2
C20 C 0.5018(2) 0.2665(5) 0.3159(4) 0.083(3) Uani 1 1 d D . . . .
C21A C 0.5473(6) 0.1219(16) 0.3196(8) 0.122(7) Uani 0.606(4) 1 d D . P A 1
H21A H 0.517471 0.097668 0.293425 0.146 Uiso 0.606(4) 1 calc R . P A 1
H21B H 0.578189 0.103425 0.314874 0.146 Uiso 0.606(4) 1 calc R . P A 1
C21B C 0.5521(18) 0.111(2) 0.3580(14) 0.122(7) Uani 0.394(4) 1 d D . P A 2
H21C H 0.584556 0.097506 0.384190 0.146 Uiso 0.394(4) 1 calc R . P A 2
H21D H 0.525854 0.090155 0.369825 0.146 Uiso 0.394(4) 1 calc R . P A 2
C22A C 0.5480(10) 0.1058(12) 0.3666(8) 0.105(6) Uani 0.606(4) 1 d D . P A 1
H22A H 0.577926 0.132471 0.390661 0.158 Uiso 0.606(4) 1 calc GR . P A 1
H22B H 0.548395 0.041966 0.372222 0.158 Uiso 0.606(4) 1 calc GR . P A 1
H22C H 0.518241 0.131582 0.370012 0.158 Uiso 0.606(4) 1 calc GR . P A 1
C22B C 0.5489(10) 0.0578(15) 0.3180(12) 0.105(6) Uani 0.394(4) 1 d D . P A 2
H22D H 0.515023 0.060953 0.293483 0.158 Uiso 0.394(4) 1 calc GR . P A 2
H22E H 0.556779 -0.003417 0.328721 0.158 Uiso 0.394(4) 1 calc GR . P A 2
H22F H 0.572708 0.079051 0.303690 0.158 Uiso 0.394(4) 1 calc GR . P A 2
C23 C 0.7158(3) 0.4105(5) 0.5229(3) 0.0668(19) Uani 1 1 d . . . . .
H23A H 0.726453 0.354127 0.540712 0.080 Uiso 1 1 calc R . . . .
H23B H 0.745995 0.440188 0.521793 0.080 Uiso 1 1 calc R . . . .
C24 C 0.7306(3) 0.5194(5) 0.5881(3) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.721697 0.519718 0.617572 0.085 Uiso 1 1 calc R . . . .
H24B H 0.764507 0.494010 0.597156 0.085 Uiso 1 1 calc R . . . .
C25 C 0.7301(2) 0.6110(4) 0.5700(2) 0.0608(18) Uani 1 1 d . . . . .
C26 C 0.7064(2) 0.7323(4) 0.5300(2) 0.0483(14) Uani 1 1 d . . . . .
C27 C 0.6816(2) 0.7986(4) 0.4980(2) 0.0543(15) Uani 1 1 d . . . . .
H27 H 0.653954 0.786245 0.468970 0.065 Uiso 1 1 calc R . . . .
C28 C 0.6988(3) 0.8832(4) 0.5102(3) 0.0681(19) Uani 1 1 d . . . . .
H28 H 0.682734 0.930107 0.488784 0.082 Uiso 1 1 calc R . . . .
C29 C 0.7391(3) 0.9023(5) 0.5528(3) 0.077(2) Uani 1 1 d . . . . .
H29 H 0.748955 0.961996 0.560314 0.092 Uiso 1 1 calc R . . . .
C30 C 0.7647(3) 0.8374(5) 0.5842(3) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.793128 0.850085 0.612518 0.093 Uiso 1 1 calc R . . . .
C31 C 0.7468(3) 0.7514(5) 0.5726(2) 0.0598(17) Uani 1 1 d . . . . .
C32 C 0.8019(3) 0.6608(6) 0.6445(3) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.794892 0.607737 0.660663 0.095 Uiso 1 1 calc R . . . .
H32B H 0.803334 0.712340 0.665679 0.095 Uiso 1 1 calc R . . . .
C33 C 0.8516(3) 0.6499(7) 0.6386(3) 0.097(3) Uani 1 1 d . . . . .
H33A H 0.850666 0.597344 0.618891 0.145 Uiso 1 1 calc GR . . . .
H33B H 0.878048 0.643210 0.670861 0.145 Uiso 1 1 calc GR . . . .
H33C H 0.858380 0.702066 0.622362 0.145 Uiso 1 1 calc GR . . . .
C34 C 0.6629(3) 0.4216(5) 0.5715(3) 0.0633(18) Uani 1 1 d . . . . .
H34A H 0.681555 0.415021 0.607029 0.076 Uiso 1 1 calc R . . . .
H34B H 0.653417 0.362049 0.557330 0.076 Uiso 1 1 calc R . . . .
C35 C 0.6166(2) 0.4760(4) 0.5630(2) 0.0470(13) Uani 1 1 d . . . . .
C36 C 0.5556(2) 0.5669(4) 0.52962(19) 0.0423(12) Uani 1 1 d . . . . .
C37 C 0.5235(2) 0.6321(4) 0.5016(2) 0.0468(13) Uani 1 1 d . . . . .
H37 H 0.529547 0.661387 0.475734 0.056 Uiso 1 1 calc R . . . .
C38 C 0.4817(2) 0.6522(5) 0.5136(2) 0.0548(15) Uani 1 1 d . . . . .
H38 H 0.458886 0.696137 0.495559 0.066 Uiso 1 1 calc R . . . .
C39 C 0.4733(2) 0.6087(5) 0.5517(2) 0.0582(16) Uani 1 1 d . . . . .
H39 H 0.444823 0.624508 0.558937 0.070 Uiso 1 1 calc R . . . .
C40 C 0.5043(2) 0.5443(5) 0.5791(2) 0.0561(16) Uani 1 1 d . . . . .
H40 H 0.497584 0.514257 0.604345 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5462(2) 0.5253(4) 0.5680(2) 0.0477(13) Uani 1 1 d . . . . .
C42 C 0.5946(3) 0.4106(6) 0.6315(2) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.571746 0.429087 0.647998 0.082 Uiso 1 1 calc R . . . .
H42B H 0.629146 0.419541 0.654718 0.082 Uiso 1 1 calc R . . . .
C43 C 0.5868(3) 0.3141(5) 0.6195(3) 0.071(2) Uani 1 1 d . . . . .
H43A H 0.552491 0.304301 0.596843 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.592609 0.280429 0.649557 0.107 Uiso 1 1 calc GR . . . .
H43C H 0.610148 0.294445 0.604338 0.107 Uiso 1 1 calc GR . . . .
C44 C 0.57464(17) 0.6298(3) 0.38955(18) 0.0336(10) Uani 1 1 d . . . . .
C45 C 0.53943(18) 0.7024(3) 0.36460(18) 0.0340(10) Uani 1 1 d . . . . .
C46 C 0.50853(19) 0.6942(4) 0.31597(19) 0.0415(12) Uani 1 1 d . . . . .
H46 H 0.510257 0.642364 0.298447 0.050 Uiso 1 1 calc R . . . .
C47 C 0.4751(2) 0.7605(4) 0.29252(19) 0.0437(13) Uani 1 1 d . . . . .
H47 H 0.454426 0.754109 0.259116 0.052 Uiso 1 1 calc R . . . .
C48 C 0.47187(19) 0.8361(4) 0.3177(2) 0.0416(12) Uani 1 1 d . . . . .
C49 C 0.5030(2) 0.8449(4) 0.3665(2) 0.0446(13) Uani 1 1 d . . . . .
H49 H 0.501486 0.896694 0.384087 0.054 Uiso 1 1 calc R . . . .
C50 C 0.5358(2) 0.7784(4) 0.3892(2) 0.0426(12) Uani 1 1 d . . . . .
H50 H 0.556500 0.784824 0.422607 0.051 Uiso 1 1 calc R . . . .
F1 F 0.2696(3) 0.1367(4) 0.1763(3) 0.120(2) Uani 1 1 d . . . . .
F2 F 0.3315(2) 0.0756(4) 0.1614(2) 0.1090(16) Uani 1 1 d . . . . .
F3 F 0.3052(2) 0.0166(3) 0.2169(2) 0.0892(15) Uani 1 1 d . . . . .
F4A F 0.3525(4) 0.1390(8) 0.2302(3) 0.1090(16) Uani 0.606(4) 1 d . . P A 1
F4B F 0.3232(6) 0.1645(12) 0.2320(5) 0.1090(16) Uani 0.394(4) 1 d . . P A 2
B1 B 0.3149(3) 0.0932(5) 0.1992(3) 0.0612(19) Uani 1 1 d . . . . .
F5A F 0.6444(4) 0.0851(7) 0.5483(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F5B F 0.6756(6) 0.0834(10) 0.5583(6) 0.1096(14) Uani 0.394(4) 1 d D . P A 2
F6A F 0.6138(3) 0.2053(6) 0.4985(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F6B F 0.6118(5) 0.1650(10) 0.5407(6) 0.1096(14) Uani 0.394(4) 1 d D . P A 2
F7A F 0.6786(4) 0.1408(7) 0.4973(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F7B F 0.6595(6) 0.1010(11) 0.4835(7) 0.1096(14) Uani 0.394(4) 1 d . . P A 2
F8A F 0.6872(4) 0.2140(8) 0.5527(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F8B F 0.6838(7) 0.2119(12) 0.5757(7) 0.1096(14) Uani 0.394(4) 1 d D . P A 2
B2A B 0.6525(5) 0.1557(9) 0.5245(6) 0.089(4) Uani 0.606(4) 1 d D . P A 1
B2B B 0.6572(7) 0.1612(13) 0.5362(11) 0.089(4) Uani 0.394(4) 1 d D . P A 2
O4 O 0.5484(3) -0.0274(5) 0.6104(3) 0.100(2) Uani 1 1 d . . . . .
N11 N 0.5475(3) -0.0658(6) 0.5357(3) 0.104(3) Uani 1 1 d D . . . .
C51 C 0.5704(6) -0.0592(11) 0.4991(6) 0.170(6) Uani 1 1 d D . . . .
H51A H 0.571307 -0.117652 0.485283 0.254 Uiso 1 1 calc GR . . . .
H51B H 0.604421 -0.036409 0.514381 0.254 Uiso 1 1 calc GR . . . .
H51C H 0.550768 -0.018927 0.473107 0.254 Uiso 1 1 calc GR . . . .
C52A C 0.5032(11) -0.121(2) 0.5276(15) 0.170(6) Uani 0.606(4) 1 d D . P A 1
H52A H 0.476800 -0.103540 0.496962 0.254 Uiso 0.606(4) 1 calc GR . P A 1
H52B H 0.491537 -0.112689 0.554741 0.254 Uiso 0.606(4) 1 calc GR . P A 1
H52C H 0.511801 -0.182989 0.525835 0.254 Uiso 0.606(4) 1 calc GR . P A 1
C52B C 0.5138(17) -0.139(3) 0.518(2) 0.170(6) Uani 0.394(4) 1 d D . P A 2
H52D H 0.496484 -0.134200 0.482896 0.254 Uiso 0.394(4) 1 calc GR . P A 2
H52E H 0.489374 -0.138804 0.534313 0.254 Uiso 0.394(4) 1 calc GR . P A 2
H52F H 0.532753 -0.194522 0.525898 0.254 Uiso 0.394(4) 1 calc GR . P A 2
C53 C 0.5651(3) -0.0215(6) 0.5782(4) 0.086(3) Uani 1 1 d . . . . .
H53 H 0.592551 0.017119 0.583298 0.104 Uiso 1 1 calc R . . . .
O5 O 0.6852(3) 0.6078(5) 0.6659(3) 0.122(3) Uani 1 1 d . . . . .
N12 N 0.6585(3) 0.7477(5) 0.6449(2) 0.092(2) Uani 1 1 d D . . . .
C54A C 0.6708(7) 0.8421(10) 0.6514(7) 0.113(5) Uani 0.606(4) 1 d D . P A 1
H54A H 0.649447 0.871062 0.666270 0.169 Uiso 0.606(4) 1 calc GR . P A 1
H54B H 0.665261 0.868869 0.619484 0.169 Uiso 0.606(4) 1 calc GR . P A 1
H54C H 0.705839 0.849233 0.672597 0.169 Uiso 0.606(4) 1 calc GR . P A 1
C54B C 0.7004(9) 0.782(2) 0.6821(9) 0.113(5) Uani 0.394(4) 1 d D . P A 2
H54D H 0.725562 0.798428 0.668526 0.169 Uiso 0.394(4) 1 calc GR . P A 2
H54E H 0.714256 0.736486 0.707322 0.169 Uiso 0.394(4) 1 calc GR . P A 2
H54F H 0.690809 0.833496 0.696466 0.169 Uiso 0.394(4) 1 calc GR . P A 2
C55A C 0.6157(8) 0.7305(17) 0.6032(7) 0.141(7) Uani 0.606(4) 1 d D . P A 1
H55A H 0.586348 0.755973 0.607694 0.212 Uiso 0.606(4) 1 calc GR . P A 1
H55B H 0.611229 0.666635 0.598490 0.212 Uiso 0.606(4) 1 calc GR . P A 1
H55C H 0.619673 0.757073 0.574488 0.212 Uiso 0.606(4) 1 calc GR . P A 1
C55B C 0.6118(10) 0.792(2) 0.6216(12) 0.141(7) Uani 0.394(4) 1 d D . P A 2
H55D H 0.607560 0.837283 0.643451 0.212 Uiso 0.394(4) 1 calc GR . P A 2
H55E H 0.584565 0.749027 0.613921 0.212 Uiso 0.394(4) 1 calc GR . P A 2
H55F H 0.611436 0.819615 0.591320 0.212 Uiso 0.394(4) 1 calc GR . P A 2
C56A C 0.6944(6) 0.6930(12) 0.6701(6) 0.102(4) Uani 0.606(4) 1 d D . P A 1
H56A H 0.726106 0.714578 0.690659 0.123 Uiso 0.606(4) 1 calc R . P A 1
C56B C 0.6507(9) 0.6578(13) 0.6452(10) 0.102(4) Uani 0.394(4) 1 d D . P A 2
H56B H 0.618195 0.634632 0.628962 0.123 Uiso 0.394(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.964(4) . ?
Zn1 O2 2.019(3) . ?
Zn1 N1 2.342(4) . ?
Zn1 N2 2.026(4) . ?
Zn1 N4 2.024(5) . ?
Zn2 O1 1.948(4) . ?
Zn2 O3 2.019(3) . ?
Zn2 N6 2.352(4) . ?
Zn2 N7 2.019(5) . ?
Zn2 N9 2.030(5) . ?
S1 H1 1.2000 . ?
S1 C48 1.766(5) . ?
O1 C1 1.420(6) . ?
O2 C44 1.251(6) . ?
O3 C44 1.265(6) . ?
N1 C2 1.522(8) . ?
N1 C3 1.430(8) . ?
N1 C13 1.455(8) . ?
N2 C4 1.333(7) . ?
N2 C5 1.380(7) . ?
N3 C4 1.355(7) . ?
N3 C10 1.383(8) . ?
N3 C11 1.467(7) . ?
N4 C14 1.337(9) . ?
N4 C15 1.400(7) . ?
N5A C14 1.409(11) . ?
N5A C20 1.326(11) . ?
N5A C21A 1.55(2) . ?
N5B C14 1.382(15) . ?
N5B C20 1.586(18) . ?
N5B C21B 1.57(3) . ?
N6 C23 1.418(8) . ?
N6 C24 1.496(8) . ?
N6 C34 1.448(8) . ?
N7 C25 1.321(8) . ?
N7 C26 1.394(7) . ?
N8 C25 1.342(8) . ?
N8 C31 1.363(9) . ?
N8 C32 1.477(8) . ?
N9 C35 1.319(7) . ?
N9 C36 1.397(7) . ?
N10 C35 1.355(8) . ?
N10 C41 1.389(8) . ?
N10 C42 1.477(8) . ?
C1 H1A 1.0000 . ?
C1 C2 1.440(9) . ?
C1 C23 1.501(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(8) . ?
C5 C6 1.404(8) . ?
C5 C10 1.413(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.540(10) . ?
C15 C16 1.382(8) . ?
C15 C20 1.379(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(10) . ?
C18 H18 0.9500 . ?
C18 H18A 0.9500 . ?
C18 C19A 1.388(13) . ?
C18 C19B 1.384(14) . ?
C19A H19A 0.9500 . ?
C19A C20 1.410(12) . ?
C19B H19B 0.9500 . ?
C19B C20 1.405(14) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.40(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.40(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.486(9) . ?
C26 C27 1.384(8) . ?
C26 C31 1.394(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.515(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(8) . ?
C36 C37 1.400(8) . ?
C36 C41 1.403(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.502(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.494(7) . ?
C45 C46 1.387(7) . ?
C45 C50 1.384(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(8) . ?
C48 C49 1.392(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(7) . ?
C50 H50 0.9500 . ?
F1 B1 1.395(10) . ?
F2 B1 1.387(10) . ?
F3 B1 1.343(9) . ?
F4A B1 1.329(12) . ?
F4B B1 1.409(17) . ?
F5A B2A 1.344(12) . ?
F5B B2B 1.358(16) . ?
F6A B2A 1.328(12) . ?
F6B B2B 1.363(16) . ?
F7A B2A 1.304(14) . ?
F7B B2B 1.82(3) . ?
F8A B2A 1.365(12) . ?
F8B B2B 1.372(16) . ?
O4 C53 1.213(11) . ?
N11 C51 1.456(14) . ?
N11 C52A 1.469(16) . ?
N11 C52B 1.441(18) . ?
N11 C53 1.343(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 H53 0.9500 . ?
O5 C56A 1.314(19) . ?
O5 C56B 1.22(2) . ?
N12 C54A 1.468(14) . ?
N12 C54B 1.396(16) . ?
N12 C55A 1.411(14) . ?
N12 C55B 1.433(17) . ?
N12 C56A 1.321(15) . ?
N12 C56B 1.382(19) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56A H56A 0.9500 . ?
C56B H56B 0.9500 . ?

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 O2 98.54(14) . . ?
O1 Zn1 N1 80.44(16) . . ?
O1 Zn1 N2 117.23(16) . . ?
O1 Zn1 N4 120.3(2) . . ?
O2 Zn1 N1 178.44(17) . . ?
O2 Zn1 N2 102.84(17) . . ?
O2 Zn1 N4 101.91(18) . . ?
N2 Zn1 N1 78.69(17) . . ?
N4 Zn1 N1 77.68(18) . . ?
N4 Zn1 N2 111.74(19) . . ?
O1 Zn2 O3 99.18(14) . . ?
O1 Zn2 N6 80.54(15) . . ?
O1 Zn2 N7 125.1(2) . . ?
O1 Zn2 N9 118.15(17) . . ?
O3 Zn2 N6 179.55(17) . . ?
O3 Zn2 N7 101.98(17) . . ?
O3 Zn2 N9 102.97(16) . . ?
N7 Zn2 N6 77.91(17) . . ?
N7 Zn2 N9 105.4(2) . . ?
N9 Zn2 N6 77.48(17) . . ?
C48 S1 H1 109.5 . . ?
Zn2 O1 Zn1 125.62(17) . . ?
C1 O1 Zn1 116.9(3) . . ?
C1 O1 Zn2 116.9(3) . . ?
C44 O2 Zn1 135.2(3) . . ?
C44 O3 Zn2 133.7(3) . . ?
C2 N1 Zn1 101.4(3) . . ?
C3 N1 Zn1 108.6(4) . . ?
C3 N1 C2 108.7(5) . . ?
C3 N1 C13 118.6(6) . . ?
C13 N1 Zn1 108.8(4) . . ?
C13 N1 C2 109.3(6) . . ?
C4 N2 Zn1 116.9(4) . . ?
C4 N2 C5 105.9(4) . . ?
C5 N2 Zn1 137.0(3) . . ?
C4 N3 C10 107.6(4) . . ?
C4 N3 C11 127.6(5) . . ?
C10 N3 C11 124.8(5) . . ?
C14 N4 Zn1 116.5(4) . . ?
C14 N4 C15 105.3(5) . . ?
C15 N4 Zn1 137.7(4) . . ?
C14 N5A C21A 125.7(10) . . ?
C20 N5A C14 109.0(7) . . ?
C20 N5A C21A 123.7(9) . . ?
C14 N5B C20 97.0(10) . . ?
C14 N5B C21B 130(2) . . ?
C21B N5B C20 126(2) . . ?
C23 N6 Zn2 102.0(4) . . ?
C23 N6 C24 114.3(6) . . ?
C23 N6 C34 117.4(6) . . ?
C24 N6 Zn2 108.5(3) . . ?
C34 N6 Zn2 108.0(3) . . ?
C34 N6 C24 106.3(6) . . ?
C25 N7 Zn2 118.0(4) . . ?
C25 N7 C26 104.9(5) . . ?
C26 N7 Zn2 136.4(4) . . ?
C25 N8 C31 107.1(5) . . ?
C25 N8 C32 126.4(6) . . ?
C31 N8 C32 126.4(6) . . ?
C35 N9 Zn2 117.6(4) . . ?
C35 N9 C36 105.6(5) . . ?
C36 N9 Zn2 136.6(4) . . ?
C35 N10 C41 107.5(5) . . ?
C35 N10 C42 126.1(5) . . ?
C41 N10 C42 126.3(5) . . ?
O1 C1 H1A 104.6 . . ?
O1 C1 C2 113.5(5) . . ?
O1 C1 C23 113.6(5) . . ?
C2 C1 H1A 104.6 . . ?
C2 C1 C23 114.5(5) . . ?
C23 C1 H1A 104.6 . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 N1 112.7(5) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.4(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N2 C4 N3 112.1(5) . . ?
N2 C4 C3 122.6(5) . . ?
N3 C4 C3 125.2(5) . . ?
N2 C5 C6 130.7(5) . . ?
N2 C5 C10 109.1(5) . . ?
C6 C5 C10 120.2(5) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(5) . . ?
C7 C6 H6 121.6 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.7(6) . . ?
C10 C9 H9 121.6 . . ?
N3 C10 C5 105.3(5) . . ?
N3 C10 C9 132.1(5) . . ?
C9 C10 C5 122.6(5) . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
N3 C11 C12 111.8(6) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
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 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
N1 C13 C14 107.0(6) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N4 C14 N5A 106.1(7) . . ?
N4 C14 N5B 116.7(8) . . ?
N4 C14 C13 123.4(6) . . ?
N5A C14 C13 130.0(7) . . ?
N5B C14 C13 116.0(9) . . ?
C16 C15 N4 129.9(6) . . ?
C20 C15 N4 110.1(5) . . ?
C20 C15 C16 120.0(6) . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.6(6) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 H18A 120.7 . . ?
C19A C18 C17 122.2(8) . . ?
C19A C18 H18 118.9 . . ?
C19B C18 C17 118.6(12) . . ?
C19B C18 H18A 120.7 . . ?
C18 C19A H19A 123.3 . . ?
C18 C19A C20 113.5(11) . . ?
C20 C19A H19A 123.3 . . ?
C18 C19B H19B 123.0 . . ?
C18 C19B C20 114.0(13) . . ?
C20 C19B H19B 123.0 . . ?
N5A C20 C15 103.7(6) . . ?
N5A C20 C19A 133.1(9) . . ?
C15 C20 N5B 105.2(7) . . ?
C15 C20 C19A 123.1(8) . . ?
C15 C20 C19B 120.3(12) . . ?
C19B C20 N5B 134.5(12) . . ?
N5A C21A H21A 113.6 . . ?
N5A C21A H21B 113.6 . . ?
H21A C21A H21B 110.8 . . ?
C22A C21A N5A 90.5(15) . . ?
C22A C21A H21A 113.6 . . ?
C22A C21A H21B 113.6 . . ?
N5B C21B H21C 107.1 . . ?
N5B C21B H21D 107.1 . . ?
H21C C21B H21D 106.8 . . ?
C22B C21B N5B 121(2) . . ?
C22B C21B H21C 107.1 . . ?
C22B C21B H21D 107.1 . . ?
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 C23 C1 113.6(5) . . ?
N6 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
C1 C23 H23A 108.8 . . ?
C1 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N6 C24 H24A 109.8 . . ?
N6 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 N6 109.4(5) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
N7 C25 N8 113.0(6) . . ?
N7 C25 C24 124.7(6) . . ?
N8 C25 C24 122.0(6) . . ?
N7 C26 C31 108.4(5) . . ?
C27 C26 N7 130.6(5) . . ?
C27 C26 C31 120.9(6) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.0(6) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(7) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 121.7 . . ?
C29 C30 C31 116.5(6) . . ?
C31 C30 H30 121.7 . . ?
N8 C31 C26 106.4(5) . . ?
N8 C31 C30 131.8(6) . . ?
C26 C31 C30 121.7(6) . . ?
N8 C32 H32A 109.4 . . ?
N8 C32 H32B 109.4 . . ?
N8 C32 C33 111.1(7) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.7 . . ?
N6 C34 H34B 109.7 . . ?
N6 C34 C35 109.7(5) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
N9 C35 N10 112.6(5) . . ?
N9 C35 C34 122.5(5) . . ?
N10 C35 C34 124.9(5) . . ?
N9 C36 C37 130.0(5) . . ?
N9 C36 C41 109.2(5) . . ?
C37 C36 C41 120.7(5) . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.6(6) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(6) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.5(6) . . ?
C41 C40 H40 121.8 . . ?
N10 C41 C36 105.1(5) . . ?
N10 C41 C40 132.6(6) . . ?
C40 C41 C36 122.3(6) . . ?
N10 C42 H42A 108.7 . . ?
N10 C42 H42B 108.7 . . ?
N10 C42 C43 114.0(6) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
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 O3 125.5(4) . . ?
O2 C44 C45 117.6(4) . . ?
O3 C44 C45 116.9(4) . . ?
C46 C45 C44 120.3(5) . . ?
C50 C45 C44 121.5(4) . . ?
C50 C45 C46 118.1(5) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 S1 117.3(4) . . ?
C47 C48 C49 119.1(5) . . ?
C49 C48 S1 123.6(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.7(5) . . ?
C49 C50 H50 119.2 . . ?
F1 B1 F4B 82.1(9) . . ?
F2 B1 F1 103.9(7) . . ?
F2 B1 F4B 132.4(8) . . ?
F3 B1 F1 107.8(6) . . ?
F3 B1 F2 109.0(7) . . ?
F3 B1 F4B 113.8(9) . . ?
F4A B1 F1 118.0(9) . . ?
F4A B1 F2 102.5(7) . . ?
F4A B1 F3 114.7(8) . . ?
F5A B2A F8A 115.2(13) . . ?
F6A B2A F5A 118.8(12) . . ?
F6A B2A F8A 105.0(11) . . ?
F7A B2A F5A 115.4(12) . . ?
F7A B2A F6A 107.2(12) . . ?
F7A B2A F8A 91.4(11) . . ?
F5B B2B F6B 102.2(18) . . ?
F5B B2B F7B 80.9(13) . . ?
F5B B2B F8B 94.6(19) . . ?
F6B B2B F7B 116.1(17) . . ?
F6B B2B F8B 98.8(19) . . ?
F8B B2B F7B 145.0(17) . . ?
C51 N11 C52A 121.4(15) . . ?
C52B N11 C51 103(2) . . ?
C53 N11 C51 122.2(10) . . ?
C53 N11 C52A 116.4(15) . . ?
C53 N11 C52B 134(2) . . ?
N11 C51 H51A 109.5 . . ?
N11 C51 H51B 109.5 . . ?
N11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N11 C52A H52A 109.5 . . ?
N11 C52A H52B 109.5 . . ?
N11 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N11 C52B H52D 109.5 . . ?
N11 C52B H52E 109.5 . . ?
N11 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O4 C53 N11 124.5(10) . . ?
O4 C53 H53 117.7 . . ?
N11 C53 H53 117.7 . . ?
C54B N12 C55B 127(2) . . ?
C55A N12 C54A 112.6(14) . . ?
C56A N12 C54A 115.9(12) . . ?
C56A N12 C55A 128.9(14) . . ?
C56B N12 C54B 117.0(17) . . ?
C56B N12 C55B 110(2) . . ?
N12 C54A H54A 109.5 . . ?
N12 C54A H54B 109.5 . . ?
N12 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N12 C54B H54D 109.5 . . ?
N12 C54B H54E 109.5 . . ?
N12 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N12 C55A H55A 109.5 . . ?
N12 C55A H55B 109.5 . . ?
N12 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
N12 C55B H55D 109.5 . . ?
N12 C55B H55E 109.5 . . ?
N12 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O5 C56A N12 118.3(13) . . ?
O5 C56A H56A 120.9 . . ?
N12 C56A H56A 120.9 . . ?
O5 C56B N12 120.8(19) . . ?
O5 C56B H56B 119.6 . . ?
N12 C56B H56B 119.6 . . ?

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 C2 32.2(6) . . . . ?
Zn1 O1 C1 C23 165.4(4) . . . . ?
Zn1 O2 C44 O3 -6.8(8) . . . . ?
Zn1 O2 C44 C45 173.4(3) . . . . ?
Zn1 N1 C2 C1 33.3(6) . . . . ?
Zn1 N1 C3 C4 9.0(7) . . . . ?
Zn1 N1 C13 C14 26.0(7) . . . . ?
Zn1 N2 C4 N3 176.5(3) . . . . ?
Zn1 N2 C4 C3 0.8(7) . . . . ?
Zn1 N2 C5 C6 2.3(9) . . . . ?
Zn1 N2 C5 C10 -176.5(4) . . . . ?
Zn1 N4 C14 N5A -171.7(6) . . . . ?
Zn1 N4 C14 N5B 157.3(9) . . . . ?
Zn1 N4 C14 C13 0.6(11) . . . . ?
Zn1 N4 C15 C16 7.8(11) . . . . ?
Zn1 N4 C15 C20 -172.5(6) . . . . ?
Zn2 O1 C1 C2 -155.8(5) . . . . ?
Zn2 O1 C1 C23 -22.6(7) . . . . ?
Zn2 O3 C44 O2 -11.6(8) . . . . ?
Zn2 O3 C44 C45 168.2(3) . . . . ?
Zn2 N6 C23 C1 -35.3(7) . . . . ?
Zn2 N6 C24 C25 -12.6(7) . . . . ?
Zn2 N6 C34 C35 -22.4(7) . . . . ?
Zn2 N7 C25 N8 -174.0(5) . . . . ?
Zn2 N7 C25 C24 0.0(11) . . . . ?
Zn2 N7 C26 C27 -6.5(12) . . . . ?
Zn2 N7 C26 C31 171.1(5) . . . . ?
Zn2 N9 C35 N10 177.0(4) . . . . ?
Zn2 N9 C35 C34 -6.4(8) . . . . ?
Zn2 N9 C36 C37 1.6(10) . . . . ?
Zn2 N9 C36 C41 -176.2(4) . . . . ?
S1 C48 C49 C50 179.0(4) . . . . ?
O1 C1 C2 N1 -45.2(8) . . . . ?
O1 C1 C23 N6 41.7(8) . . . . ?
O2 C44 C45 C46 2.9(7) . . . . ?
O2 C44 C45 C50 -178.5(5) . . . . ?
O3 C44 C45 C46 -176.9(5) . . . . ?
O3 C44 C45 C50 1.7(7) . . . . ?
N1 C3 C4 N2 -7.5(9) . . . . ?
N1 C3 C4 N3 177.4(5) . . . . ?
N1 C13 C14 N4 -20.2(12) . . . . ?
N1 C13 C14 N5A 150.2(10) . . . . ?
N1 C13 C14 N5B -177.0(9) . . . . ?
N2 C5 C6 C7 179.1(5) . . . . ?
N2 C5 C10 N3 1.5(6) . . . . ?
N2 C5 C10 C9 179.8(5) . . . . ?
N4 C15 C16 C17 -178.3(7) . . . . ?
N4 C15 C20 N5A -13.6(10) . . . . ?
N4 C15 C20 N5B 14.7(10) . . . . ?
N4 C15 C20 C19A 168.1(12) . . . . ?
N4 C15 C20 C19B -165.4(16) . . . . ?
N6 C24 C25 N7 9.7(11) . . . . ?
N6 C24 C25 N8 -176.8(7) . . . . ?
N6 C34 C35 N9 21.2(9) . . . . ?
N6 C34 C35 N10 -162.6(6) . . . . ?
N7 C26 C27 C28 177.5(7) . . . . ?
N7 C26 C31 N8 -0.4(8) . . . . ?
N7 C26 C31 C30 -179.3(7) . . . . ?
N9 C36 C37 C38 -178.4(6) . . . . ?
N9 C36 C41 N10 0.3(7) . . . . ?
N9 C36 C41 C40 -179.9(6) . . . . ?
C2 N1 C3 C4 -100.5(6) . . . . ?
C2 N1 C13 C14 135.9(6) . . . . ?
C2 C1 C23 N6 174.4(6) . . . . ?
C3 N1 C2 C1 147.7(6) . . . . ?
C3 N1 C13 C14 -98.8(7) . . . . ?
C4 N2 C5 C6 177.9(6) . . . . ?
C4 N2 C5 C10 -0.9(6) . . . . ?
C4 N3 C10 C5 -1.6(6) . . . . ?
C4 N3 C10 C9 -179.6(6) . . . . ?
C4 N3 C11 C12 -94.9(8) . . . . ?
C5 N2 C4 N3 -0.1(6) . . . . ?
C5 N2 C4 C3 -175.8(5) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C6 C5 C10 N3 -177.5(5) . . . . ?
C6 C5 C10 C9 0.8(8) . . . . ?
C6 C7 C8 C9 1.1(9) . . . . ?
C7 C8 C9 C10 -2.4(8) . . . . ?
C8 C9 C10 N3 179.2(6) . . . . ?
C8 C9 C10 C5 1.5(8) . . . . ?
C10 N3 C4 N2 1.1(6) . . . . ?
C10 N3 C4 C3 176.7(6) . . . . ?
C10 N3 C11 C12 83.7(8) . . . . ?
C10 C5 C6 C7 -2.1(8) . . . . ?
C11 N3 C4 N2 179.9(6) . . . . ?
C11 N3 C4 C3 -4.5(10) . . . . ?
C11 N3 C10 C5 179.6(6) . . . . ?
C11 N3 C10 C9 1.6(10) . . . . ?
C13 N1 C2 C1 -81.5(7) . . . . ?
C13 N1 C3 C4 133.9(6) . . . . ?
C14 N4 C15 C16 179.1(7) . . . . ?
C14 N4 C15 C20 -1.2(9) . . . . ?
C14 N5A C20 C15 22.9(12) . . . . ?
C14 N5A C20 C19A -159.1(15) . . . . ?
C14 N5A C21A C22A 73.3(17) . . . . ?
C14 N5B C20 C15 -21.7(11) . . . . ?
C14 N5B C20 C19B 159(2) . . . . ?
C14 N5B C21B C22B -86(4) . . . . ?
C15 N4 C14 N5A 14.8(9) . . . . ?
C15 N4 C14 N5B -16.2(12) . . . . ?
C15 N4 C14 C13 -172.9(8) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C16 C15 C20 N5A 166.1(8) . . . . ?
C16 C15 C20 N5B -165.5(8) . . . . ?
C16 C15 C20 C19A -12.2(16) . . . . ?
C16 C15 C20 C19B 14.3(18) . . . . ?
C16 C17 C18 C19A 8.0(16) . . . . ?
C16 C17 C18 C19B -18.4(19) . . . . ?
C17 C18 C19A C20 -17(2) . . . . ?
C17 C18 C19B C20 33(3) . . . . ?
C18 C19A C20 N5A -158.9(13) . . . . ?
C18 C19A C20 C15 19(2) . . . . ?
C18 C19B C20 N5B 148.3(16) . . . . ?
C18 C19B C20 C15 -31(3) . . . . ?
C20 N5A C14 N4 -24.6(12) . . . . ?
C20 N5A C14 C13 163.7(10) . . . . ?
C20 N5A C21A C22A -90.8(18) . . . . ?
C20 N5B C14 N4 23.4(13) . . . . ?
C20 N5B C14 C13 -178.2(8) . . . . ?
C20 N5B C21B C22B 58(4) . . . . ?
C20 C15 C16 C17 2.0(10) . . . . ?
C21A N5A C14 N4 169.3(12) . . . . ?
C21A N5A C14 C13 -2.4(19) . . . . ?
C21A N5A C20 C15 -170.6(12) . . . . ?
C21A N5A C20 C19A 7(2) . . . . ?
C21B N5B C14 N4 174(2) . . . . ?
C21B N5B C14 C13 -27(3) . . . . ?
C21B N5B C20 C15 -174.2(17) . . . . ?
C21B N5B C20 C19B 6(3) . . . . ?
C23 N6 C24 C25 100.4(7) . . . . ?
C23 N6 C34 C35 -136.8(6) . . . . ?
C23 C1 C2 N1 -177.9(6) . . . . ?
C24 N6 C23 C1 -152.2(6) . . . . ?
C24 N6 C34 C35 93.9(6) . . . . ?
C25 N7 C26 C27 -176.0(8) . . . . ?
C25 N7 C26 C31 1.6(8) . . . . ?
C25 N8 C31 C26 -0.9(9) . . . . ?
C25 N8 C31 C30 177.8(9) . . . . ?
C25 N8 C32 C33 97.5(9) . . . . ?
C26 N7 C25 N8 -2.2(9) . . . . ?
C26 N7 C25 C24 171.8(8) . . . . ?
C26 C27 C28 C29 -0.5(12) . . . . ?
C27 C26 C31 N8 177.4(7) . . . . ?
C27 C26 C31 C30 -1.5(12) . . . . ?
C27 C28 C29 C30 2.1(14) . . . . ?
C28 C29 C30 C31 -3.2(14) . . . . ?
C29 C30 C31 N8 -175.6(9) . . . . ?
C29 C30 C31 C26 2.9(13) . . . . ?
C31 N8 C25 N7 2.0(10) . . . . ?
C31 N8 C25 C24 -172.2(8) . . . . ?
C31 N8 C32 C33 -85.5(11) . . . . ?
C31 C26 C27 C28 0.2(11) . . . . ?
C32 N8 C25 N7 179.4(8) . . . . ?
C32 N8 C25 C24 5.3(13) . . . . ?
C32 N8 C31 C26 -178.3(7) . . . . ?
C32 N8 C31 C30 0.4(15) . . . . ?
C34 N6 C23 C1 82.4(7) . . . . ?
C34 N6 C24 C25 -128.5(6) . . . . ?
C35 N9 C36 C37 177.6(6) . . . . ?
C35 N9 C36 C41 -0.3(6) . . . . ?
C35 N10 C41 C36 -0.2(7) . . . . ?
C35 N10 C41 C40 180.0(7) . . . . ?
C35 N10 C42 C43 -73.5(9) . . . . ?
C36 N9 C35 N10 0.1(7) . . . . ?
C36 N9 C35 C34 176.8(6) . . . . ?
C36 C37 C38 C39 0.0(9) . . . . ?
C37 C36 C41 N10 -177.8(5) . . . . ?
C37 C36 C41 C40 2.0(9) . . . . ?
C37 C38 C39 C40 -0.5(11) . . . . ?
C38 C39 C40 C41 1.7(10) . . . . ?
C39 C40 C41 N10 177.3(7) . . . . ?
C39 C40 C41 C36 -2.4(9) . . . . ?
C41 N10 C35 N9 0.1(7) . . . . ?
C41 N10 C35 C34 -176.5(6) . . . . ?
C41 N10 C42 C43 108.9(8) . . . . ?
C41 C36 C37 C38 -0.7(8) . . . . ?
C42 N10 C35 N9 -177.9(6) . . . . ?
C42 N10 C35 C34 5.5(11) . . . . ?
C42 N10 C41 C36 177.7(6) . . . . ?
C42 N10 C41 C40 -2.0(11) . . . . ?
C44 C45 C46 C47 179.1(5) . . . . ?
C44 C45 C50 C49 -179.2(5) . . . . ?
C45 C46 C47 C48 -0.6(9) . . . . ?
C46 C45 C50 C49 -0.5(8) . . . . ?
C46 C47 C48 S1 -179.2(4) . . . . ?
C46 C47 C48 C49 0.8(8) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C48 C49 C50 C45 0.8(9) . . . . ?
C50 C45 C46 C47 0.4(8) . . . . ?
C51 N11 C53 O4 -177.2(12) . . . . ?
C52A N11 C53 O4 4(2) . . . . ?
C52B N11 C53 O4 -13(4) . . . . ?
C54A N12 C56A O5 179.5(15) . . . . ?
C54B N12 C56B O5 -22(4) . . . . ?
C55A N12 C56A O5 -20(3) . . . . ?
C55B N12 C56B O5 -176(3) . . . . ?

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

data_Zn2Benzoate
_database_code_depnum_ccdc_archive 'CCDC 2049018'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 N10 O3 Zn2, 2(Cl O4)'
_chemical_formula_sum            'C50 H54 Cl2 N10 O11 Zn2'
_chemical_formula_weight         1172.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.9848(4)
_cell_length_b                   23.1682(7)
_cell_length_c                   16.0316(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.5490(10)
_cell_angle_gamma                90
_cell_volume                     5136.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17195
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9024.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53777
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.126
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      146(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7505
_reflns_number_total             9120
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.131
_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)+(0.0471P)²+28.7686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2A-O9A \\sim Cl2B-O11B \\sim Cl2A-O11A \\sim Cl2B-O9B \\sim Cl2B-O10B \\sim
Cl2A-O10A \\sim Cl2B-
 O8B \\sim Cl2A-O8A
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O7A \\sim Cl1-O7B \\sim Cl1-O4 \\sim Cl1-O6B \\sim Cl1-O6A
 with sigma of 0.02
 Cl2B-O9B \\sim Cl2B-O10B \\sim Cl2B-O8B \\sim Cl2B-O11B \\sim Cl2A-O11A \\sim
Cl2A-O9A \\sim Cl2A-O8A
 \\sim Cl2A-O10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23B) = Uanis(C23A)
Uanis(C2B) = Uanis(C2A)
Uanis(C13B) = Uanis(C13A)
Uanis(N6) = Uanis(C34B) = Uanis(C34A)
Uanis(C42B) = Uanis(C42A) = Uanis(C43A) = Uanis(C43B)
Uanis(O7B) = Uanis(O7A)
Uanis(O6B) = Uanis(O6A)
Uanis(Cl2B) = Uanis(Cl2A)
Uanis(O9A) = Uanis(O9B) = Uanis(O8A) = Uanis(O8B) = Uanis(O10B) = Uanis(O10A) =
Uanis(O11B) = Uanis(O11A)
Uanis(N7) = Uanis(N8B) = Uanis(N8A) = Uanis(C33A) = Uanis(C32B) = Uanis(C32A) =
Uanis(C33B)
4. Others
 Sof(N8B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C13B)=Sof(H13C)=Sof(H13D)=
 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(C42B)=Sof(H42C)=Sof(H42D)=Sof(H42E)=Sof(C43B)=
 Sof(H43D)=Sof(H43E)=Sof(O6B)=Sof(O7B)=Sof(Cl2B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=
 Sof(O11B)=1-FVAR(1)
 Sof(N8A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 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(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(O6A)=Sof(O7A)=Sof(Cl2A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=
 Sof(O11A)=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), C3(H3A,H3B), C11(H11A,H11B), C13A(H13A,H13B),
 C13B(H13C,H13D), C21(H21A,H21B), C23A(H23A,H23B), C23B(H23C,H23D), C24A(H24A,
 H24B), C24B(H24C,H24D), C32A(H32A,H32B), C32B(H32C,H32D), C34A(H34A,H34B),
 C34B(H34C,H34D), C42A(H42A,H42B), C43B(H43D,H43E)
5.c 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), C47(H47), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C42B(H42C,H42D,H42E), C43A(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44844(5) 0.28619(3) 0.39915(4) 0.0425(2) Uani 1 1 d . . . . .
Zn2 Zn 0.38874(5) 0.29239(3) 0.60357(4) 0.0416(2) Uani 1 1 d . . . . .
O1 O 0.4337(3) 0.32706(17) 0.5037(3) 0.0462(10) Uani 1 1 d . . . . .
O2 O 0.4148(4) 0.20681(19) 0.4334(3) 0.0572(12) Uani 1 1 d . . . . .
O3 O 0.3788(3) 0.20999(19) 0.5645(3) 0.0517(11) Uani 1 1 d . . . . .
N1 N 0.4933(4) 0.3798(2) 0.3640(3) 0.0496(13) Uani 1 1 d . . . . .
N2 N 0.3598(4) 0.3013(2) 0.2911(3) 0.0451(12) Uani 1 1 d . . . . .
N3 N 0.2953(4) 0.3591(3) 0.1881(3) 0.0554(14) Uani 1 1 d . . . . .
N4 N 0.5833(4) 0.2734(3) 0.3699(4) 0.0572(15) Uani 1 1 d . . . . .
N5 N 0.7251(4) 0.3072(4) 0.3464(5) 0.080(2) Uani 1 1 d . . . . .
N6 N 0.4009(4) 0.3891(2) 0.6462(3) 0.0524(12) Uani 1 1 d . . . . .
N7 N 0.2528(5) 0.3108(3) 0.6255(5) 0.0715(14) Uani 1 1 d . . . . .
N8A N 0.1334(19) 0.3802(11) 0.6191(15) 0.0715(14) Uani 0.345(4) 1 d . . P A 1
N8B N 0.1406(10) 0.3711(6) 0.6512(8) 0.0715(14) Uani 0.655(4) 1 d . . P A 2
N9 N 0.4812(4) 0.2873(2) 0.7134(3) 0.0451(12) Uani 1 1 d . . . . .
N10 N 0.5632(6) 0.3279(3) 0.8272(4) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.4457(5) 0.3871(3) 0.5047(4) 0.0465(15) Uani 1 1 d . . . . .
H1A H 0.515673 0.391236 0.528447 0.056 Uiso 0.345(4) 1 calc R . P A 1
H1B H 0.381665 0.403874 0.480746 0.056 Uiso 0.655(4) 1 calc R . P A 2
C2A C 0.4391(14) 0.4188(8) 0.4328(12) 0.045(2) Uani 0.345(4) 1 d . . P A 1
H2AA H 0.472117 0.456418 0.444144 0.054 Uiso 0.345(4) 1 calc R . P A 1
H2AB H 0.370530 0.426023 0.409641 0.054 Uiso 0.345(4) 1 calc R . P A 1
C2B C 0.5166(7) 0.4054(4) 0.4464(6) 0.045(2) Uani 0.655(4) 1 d . . P A 2
H2BA H 0.515470 0.448011 0.440922 0.054 Uiso 0.655(4) 1 calc R . P A 2
H2BB H 0.582822 0.393850 0.471475 0.054 Uiso 0.655(4) 1 calc R . P A 2
C3 C 0.4208(6) 0.4015(3) 0.3026(5) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.450879 0.422864 0.259732 0.090 Uiso 1 1 calc R . . . .
H3B H 0.380206 0.428961 0.329198 0.090 Uiso 1 1 calc R . . . .
C4 C 0.3583(5) 0.3543(3) 0.2603(4) 0.0480(15) Uani 1 1 d . . . . .
C5 C 0.2956(4) 0.2689(3) 0.2342(4) 0.0447(15) Uani 1 1 d . . . . .
C6 C 0.2759(5) 0.2106(3) 0.2329(4) 0.0530(16) Uani 1 1 d . . . . .
H6 H 0.303469 0.185825 0.277279 0.064 Uiso 1 1 calc R . . . .
C7 C 0.2139(5) 0.1899(3) 0.1639(5) 0.0594(19) Uani 1 1 d . . . . .
H7 H 0.200032 0.149720 0.159959 0.071 Uiso 1 1 calc R . . . .
C8 C 0.1713(5) 0.2269(4) 0.0997(5) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.127172 0.211564 0.054328 0.086 Uiso 1 1 calc R . . . .
C9 C 0.1917(5) 0.2842(4) 0.1010(4) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.163883 0.309118 0.056866 0.078 Uiso 1 1 calc R . . . .
C10 C 0.2553(5) 0.3051(3) 0.1698(4) 0.0504(16) Uani 1 1 d . . . . .
C11 C 0.2761(6) 0.4127(4) 0.1386(5) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.276309 0.445943 0.177413 0.089 Uiso 1 1 calc R . . . .
H11B H 0.211281 0.410386 0.104148 0.089 Uiso 1 1 calc R . . . .
C12 C 0.3510(9) 0.4218(5) 0.0819(7) 0.107(4) Uani 1 1 d . . . . .
H12A H 0.329897 0.452660 0.041562 0.161 Uiso 1 1 calc GR . . . .
H12B H 0.359640 0.386030 0.051288 0.161 Uiso 1 1 calc GR . . . .
H12C H 0.412503 0.432680 0.115939 0.161 Uiso 1 1 calc GR . . . .
C13A C 0.5900(14) 0.3910(9) 0.3799(14) 0.052(2) Uani 0.345(4) 1 d . . P A 1
H13A H 0.611972 0.400722 0.439828 0.062 Uiso 0.345(4) 1 calc R . P A 1
H13B H 0.609617 0.421786 0.343103 0.062 Uiso 0.345(4) 1 calc R . P A 1
C13B C 0.5830(7) 0.3713(5) 0.3207(7) 0.052(2) Uani 0.655(4) 1 d . . P A 2
H13C H 0.563651 0.368749 0.258869 0.062 Uiso 0.655(4) 1 calc R . P A 2
H13D H 0.627258 0.404612 0.332880 0.062 Uiso 0.655(4) 1 calc R . P A 2
C14 C 0.6314(6) 0.3191(4) 0.3517(6) 0.078(3) Uani 1 1 d . . . . .
C15 C 0.6483(5) 0.2283(4) 0.3751(4) 0.0565(19) Uani 1 1 d . . . . .
C16 C 0.6353(6) 0.1704(4) 0.3876(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.573591 0.155118 0.393274 0.079 Uiso 1 1 calc R . . . .
C17 C 0.7161(7) 0.1351(4) 0.3916(6) 0.086(3) Uani 1 1 d . . . . .
H17 H 0.709850 0.094600 0.398803 0.103 Uiso 1 1 calc R . . . .
C18 C 0.8058(8) 0.1586(6) 0.3850(7) 0.102(4) Uani 1 1 d . . . . .
H18 H 0.860458 0.133695 0.391981 0.122 Uiso 1 1 calc R . . . .
C19 C 0.8197(6) 0.2151(5) 0.3693(6) 0.091(3) Uani 1 1 d . . . . .
H19 H 0.881414 0.230177 0.363120 0.109 Uiso 1 1 calc R . . . .
C20 C 0.7386(6) 0.2493(4) 0.3628(5) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.7990(7) 0.3470(5) 0.3244(8) 0.108(4) Uani 1 1 d . . . . .
H21A H 0.767665 0.379775 0.291293 0.130 Uiso 1 1 calc R . . . .
H21B H 0.841401 0.326843 0.289633 0.130 Uiso 1 1 calc R . . . .
C22 C 0.8578(10) 0.3689(6) 0.4042(10) 0.146(6) Uani 1 1 d . . . . .
H22A H 0.914870 0.389324 0.390514 0.219 Uiso 1 1 calc GR . . . .
H22B H 0.878430 0.336294 0.441495 0.219 Uiso 1 1 calc GR . . . .
H22C H 0.818543 0.395394 0.432640 0.219 Uiso 1 1 calc GR . . . .
C23A C 0.3936(15) 0.4217(8) 0.5729(12) 0.047(2) Uani 0.345(4) 1 d . . P A 1
H23A H 0.425119 0.459655 0.585025 0.056 Uiso 0.345(4) 1 calc R . P A 1
H23B H 0.324677 0.428372 0.550163 0.056 Uiso 0.345(4) 1 calc R . P A 1
C23B C 0.4702(8) 0.4109(4) 0.5879(6) 0.047(2) Uani 0.655(4) 1 d . . P A 2
H23C H 0.467056 0.453521 0.584723 0.056 Uiso 0.655(4) 1 calc R . P A 2
H23D H 0.537177 0.399804 0.611278 0.056 Uiso 0.655(4) 1 calc R . P A 2
C24A C 0.3058(15) 0.4037(9) 0.6883(17) 0.059(6) Uani 0.345(4) 1 d . . P A 1
H24A H 0.314220 0.393097 0.748730 0.070 Uiso 0.345(4) 1 calc R . P A 1
H24B H 0.287824 0.444996 0.681834 0.070 Uiso 0.345(4) 1 calc R . P A 1
C24B C 0.3069(8) 0.4154(4) 0.6275(8) 0.050(3) Uani 0.655(4) 1 d . . P A 2
H24C H 0.296816 0.431389 0.569582 0.060 Uiso 0.655(4) 1 calc R . P A 2
H24D H 0.299686 0.446825 0.667830 0.060 Uiso 0.655(4) 1 calc R . P A 2
C25 C 0.2328(6) 0.3654(4) 0.6359(7) 0.081(3) Uani 1 1 d . . . . .
C26 C 0.1651(5) 0.2810(3) 0.6214(4) 0.0492(16) Uani 1 1 d . . . . .
C27 C 0.1439(5) 0.2233(3) 0.6112(4) 0.0562(18) Uani 1 1 d . . . . .
H27 H 0.193116 0.195534 0.607230 0.067 Uiso 1 1 calc R . . . .
C28 C 0.0485(6) 0.2073(4) 0.6069(5) 0.073(2) Uani 1 1 d . . . . .
H28 H 0.031779 0.167658 0.600386 0.087 Uiso 1 1 calc R . . . .
C29 C -0.0235(6) 0.2473(5) 0.6120(6) 0.084(3) Uani 1 1 d . . . . .
H29 H -0.088717 0.234575 0.606196 0.101 Uiso 1 1 calc R . . . .
C30 C -0.0039(6) 0.3053(4) 0.6251(6) 0.083(3) Uani 1 1 d . . . . .
H30 H -0.053193 0.332727 0.630206 0.099 Uiso 1 1 calc R . . . .
C31 C 0.0920(6) 0.3206(4) 0.6302(5) 0.069(2) Uani 1 1 d . . . . .
C32A C 0.0828(19) 0.4383(12) 0.6227(19) 0.0715(14) Uani 0.345(4) 1 d . . P A 1
H32A H 0.123932 0.469327 0.604553 0.086 Uiso 0.345(4) 1 calc R . P A 1
H32B H 0.020929 0.438014 0.583572 0.086 Uiso 0.345(4) 1 calc R . P A 1
C32B C 0.0959(10) 0.4272(6) 0.6667(10) 0.0715(14) Uani 0.655(4) 1 d . . P A 2
H32C H 0.144475 0.452261 0.700416 0.086 Uiso 0.655(4) 1 calc R . P A 2
H32D H 0.042106 0.420964 0.699459 0.086 Uiso 0.655(4) 1 calc R . P A 2
C33A C 0.0633(17) 0.4504(11) 0.7123(16) 0.0715(14) Uani 0.345(4) 1 d . . P A 1
H33A H 0.017192 0.482354 0.711373 0.107 Uiso 0.345(4) 1 calc GR . P A 1
H33B H 0.123985 0.460874 0.747903 0.107 Uiso 0.345(4) 1 calc GR . P A 1
H33C H 0.036274 0.415827 0.735073 0.107 Uiso 0.345(4) 1 calc GR . P A 1
C33B C 0.0559(9) 0.4584(6) 0.5795(9) 0.0715(14) Uani 0.655(4) 1 d . . P A 2
H33D H 0.010380 0.432739 0.544923 0.107 Uiso 0.655(4) 1 calc GR . P A 2
H33E H 0.109992 0.467379 0.549176 0.107 Uiso 0.655(4) 1 calc GR . P A 2
H33F H 0.022784 0.494204 0.590807 0.107 Uiso 0.655(4) 1 calc GR . P A 2
C34A C 0.4850(17) 0.3954(9) 0.7147(14) 0.0524(12) Uani 0.345(4) 1 d . . P A 1
H34A H 0.470553 0.424013 0.756921 0.063 Uiso 0.345(4) 1 calc R . P A 1
H34B H 0.542948 0.408292 0.691123 0.063 Uiso 0.345(4) 1 calc R . P A 1
C34B C 0.4461(9) 0.3907(5) 0.7323(7) 0.0524(12) Uani 0.655(4) 1 d . . P A 2
H34C H 0.396250 0.395370 0.769601 0.063 Uiso 0.655(4) 1 calc R . P A 2
H34D H 0.490458 0.424184 0.741083 0.063 Uiso 0.655(4) 1 calc R . P A 2
C35 C 0.5017(6) 0.3362(3) 0.7547(4) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.5326(4) 0.2443(3) 0.7622(4) 0.0477(16) Uani 1 1 d . . . . .
C37 C 0.5371(5) 0.1853(3) 0.7483(4) 0.0522(17) Uani 1 1 d . . . . .
H37 H 0.502401 0.167831 0.699295 0.063 Uiso 1 1 calc R . . . .
C38 C 0.5948(5) 0.1528(4) 0.8092(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.599524 0.112280 0.801919 0.078 Uiso 1 1 calc R . . . .
C39 C 0.6461(6) 0.1788(4) 0.8812(5) 0.075(3) Uani 1 1 d . . . . .
H39 H 0.684753 0.155369 0.921508 0.090 Uiso 1 1 calc R . . . .
C40 C 0.6422(6) 0.2366(5) 0.8951(5) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.677150 0.253829 0.944118 0.089 Uiso 1 1 calc R . . . .
C41 C 0.5842(5) 0.2697(3) 0.8339(4) 0.0586(18) Uani 1 1 d . . . . .
C42A C 0.578(3) 0.3684(18) 0.892(2) 0.099(4) Uani 0.345(4) 1 d . . P A 1
H42A H 0.593810 0.348726 0.946859 0.119 Uiso 0.345(4) 1 calc R . P A 1
H42B H 0.519083 0.391743 0.892356 0.119 Uiso 0.345(4) 1 calc R . P A 1
C42B C 0.5805(13) 0.3929(9) 0.9220(12) 0.099(4) Uani 0.655(4) 1 d . . P A 2
H42C H 0.529663 0.415654 0.888423 0.148 Uiso 0.655(4) 1 calc GR . P A 2
H42D H 0.613895 0.416783 0.967774 0.148 Uiso 0.655(4) 1 calc GR . P A 2
H42E H 0.551624 0.359350 0.945906 0.148 Uiso 0.655(4) 1 calc GR . P A 2
C43A C 0.670(2) 0.4112(16) 0.875(2) 0.099(4) Uani 0.345(4) 1 d . . P A 1
H43A H 0.645801 0.442467 0.836818 0.148 Uiso 0.345(4) 1 calc GR . P A 1
H43B H 0.718045 0.388595 0.850620 0.148 Uiso 0.345(4) 1 calc GR . P A 1
H43C H 0.700416 0.427644 0.929260 0.148 Uiso 0.345(4) 1 calc GR . P A 1
C43B C 0.6398(14) 0.3762(9) 0.8760(11) 0.099(4) Uani 0.655(4) 1 d . . P A 2
H43D H 0.698463 0.358544 0.908096 0.119 Uiso 0.655(4) 1 calc R . P A 2
H43E H 0.657548 0.406689 0.837897 0.119 Uiso 0.655(4) 1 calc R . P A 2
C44 C 0.3957(4) 0.1839(3) 0.4990(4) 0.0462(15) Uani 1 1 d . . . . .
C45 C 0.3898(5) 0.1194(3) 0.4991(5) 0.0562(18) Uani 1 1 d . . . . .
C46 C 0.3991(6) 0.0896(4) 0.4229(6) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.408692 0.110222 0.373553 0.088 Uiso 1 1 calc R . . . .
C47 C 0.3938(8) 0.0293(4) 0.4226(7) 0.091(3) Uani 1 1 d . . . . .
H47 H 0.399201 0.008517 0.372461 0.109 Uiso 1 1 calc R . . . .
C48 C 0.3805(8) -0.0004(4) 0.4954(7) 0.096(3) Uani 1 1 d . . . . .
H48 H 0.378998 -0.041432 0.495620 0.115 Uiso 1 1 calc R . . . .
C49 C 0.3693(7) 0.0310(4) 0.5694(6) 0.083(3) Uani 1 1 d . . . . .
H49 H 0.359429 0.011205 0.619329 0.100 Uiso 1 1 calc R . . . .
C50 C 0.3727(6) 0.0909(3) 0.5685(5) 0.067(2) Uani 1 1 d . . . . .
H50 H 0.362958 0.111925 0.617382 0.080 Uiso 1 1 calc R . . . .
Cl1 Cl 0.35466(18) 0.52543(8) 0.83343(16) 0.0804(7) Uani 1 1 d D . . . .
O4 O 0.2678(7) 0.5210(5) 0.7717(6) 0.152(4) Uani 1 1 d D . . . .
O5 O 0.3539(7) 0.4823(4) 0.8922(6) 0.144(3) Uani 1 1 d D . . . .
O6A O 0.355(3) 0.5690(9) 0.8979(16) 0.107(5) Uani 0.345(4) 1 d D . P A 1
O6B O 0.3608(14) 0.5846(4) 0.8562(9) 0.107(5) Uani 0.655(4) 1 d D . P A 2
O7A O 0.4570(12) 0.5231(14) 0.8257(18) 0.104(5) Uani 0.345(4) 1 d D . P A 1
O7B O 0.4288(9) 0.5136(6) 0.7801(9) 0.104(5) Uani 0.655(4) 1 d D . P A 2
Cl2A Cl 0.2653(7) 0.0272(4) 0.1543(7) 0.0800(13) Uani 0.345(4) 1 d D . P A 1
Cl2B Cl 0.2590(3) 0.01944(18) 0.1075(4) 0.0800(13) Uani 0.655(4) 1 d D . P A 2
O8A O 0.205(2) 0.0289(14) 0.2134(19) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O8B O 0.1869(12) 0.0354(7) 0.1590(13) 0.166(4) Uani 0.655(4) 1 d D . P A 2
O9A O 0.283(2) -0.0292(8) 0.169(3) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O9B O 0.2878(11) -0.0350(5) 0.0978(13) 0.166(4) Uani 0.655(4) 1 d D . P A 2
O10A O 0.184(2) 0.0268(14) 0.088(2) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O10B O 0.2207(11) 0.0365(7) 0.0313(10) 0.166(4) Uani 0.655(4) 1 d D . P A 2
O11A O 0.3487(15) 0.0561(11) 0.178(2) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O11B O 0.3273(10) 0.0620(6) 0.1086(13) 0.166(4) Uani 0.655(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.962(4) . ?
Zn1 O2 1.996(5) . ?
Zn1 N1 2.349(5) . ?
Zn1 N2 2.006(5) . ?
Zn1 N4 2.032(6) . ?
Zn2 O1 1.976(4) . ?
Zn2 O3 2.007(4) . ?
Zn2 N6 2.342(5) . ?
Zn2 N7 2.029(6) . ?
Zn2 N9 2.027(5) . ?
O1 C1 1.400(7) . ?
O2 C44 1.241(8) . ?
O3 C44 1.264(8) . ?
N1 C2A 1.690(19) . ?
N1 C2B 1.441(11) . ?
N1 C3 1.398(9) . ?
N1 C13A 1.36(2) . ?
N1 C13B 1.535(11) . ?
N2 C4 1.322(8) . ?
N2 C5 1.399(8) . ?
N3 C4 1.351(8) . ?
N3 C10 1.384(9) . ?
N3 C11 1.477(9) . ?
N4 C14 1.309(10) . ?
N4 C15 1.380(9) . ?
N5 C14 1.355(10) . ?
N5 C20 1.373(11) . ?
N5 C21 1.467(11) . ?
N6 C23A 1.388(19) . ?
N6 C23B 1.529(11) . ?
N6 C24A 1.61(2) . ?
N6 C24B 1.438(12) . ?
N6 C34A 1.49(2) . ?
N6 C34B 1.430(12) . ?
N7 C25 1.312(10) . ?
N7 C26 1.401(9) . ?
N8A C25 1.42(3) . ?
N8A C31 1.52(3) . ?
N8A C32A 1.53(3) . ?
N8B C25 1.354(15) . ?
N8B C31 1.369(16) . ?
N8B C32B 1.480(17) . ?
N9 C35 1.321(9) . ?
N9 C36 1.400(8) . ?
N10 C35 1.353(9) . ?
N10 C41 1.379(10) . ?
N10 C42A 1.39(4) . ?
N10 C43B 1.66(2) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C2A 1.360(19) . ?
C1 C2B 1.521(11) . ?
C1 C23A 1.61(2) . ?
C1 C23B 1.436(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(10) . ?
C5 C6 1.379(9) . ?
C5 C10 1.384(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14 1.84(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14 1.438(13) . ?
C15 C16 1.371(11) . ?
C15 C20 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(12) . ?
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 1.51(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25 1.573(13) . ?
C26 C27 1.374(10) . ?
C26 C31 1.396(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.53(4) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.600(18) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35 1.52(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35 1.498(14) . ?
C36 C37 1.388(10) . ?
C36 C41 1.394(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.359(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(10) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.67(5) . ?
C42B H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B C43B 1.25(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9900 . ?
C43B H43E 0.9900 . ?
C44 C45 1.497(9) . ?
C45 C46 1.426(11) . ?
C45 C50 1.345(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.400(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.422(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(11) . ?
C50 H50 0.9500 . ?
Cl1 O4 1.451(8) . ?
Cl1 O5 1.375(7) . ?
Cl1 O6A 1.443(14) . ?
Cl1 O6B 1.418(9) . ?
Cl1 O7A 1.456(14) . ?
Cl1 O7B 1.464(9) . ?
Cl2A O8A 1.363(15) . ?
Cl2A O9A 1.344(14) . ?
Cl2A O10A 1.437(15) . ?
Cl2A O11A 1.349(15) . ?
Cl2B O8B 1.443(12) . ?
Cl2B O9B 1.340(11) . ?
Cl2B O10B 1.320(13) . ?
Cl2B O11B 1.371(11) . ?

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 O2 98.65(18) . . ?
O1 Zn1 N1 79.93(18) . . ?
O1 Zn1 N2 121.6(2) . . ?
O1 Zn1 N4 119.1(2) . . ?
O2 Zn1 N1 177.5(2) . . ?
O2 Zn1 N2 105.0(2) . . ?
O2 Zn1 N4 101.2(2) . . ?
N2 Zn1 N1 77.5(2) . . ?
N2 Zn1 N4 107.6(2) . . ?
N4 Zn1 N1 77.8(2) . . ?
O1 Zn2 O3 98.61(18) . . ?
O1 Zn2 N6 80.19(18) . . ?
O1 Zn2 N7 118.3(2) . . ?
O1 Zn2 N9 119.23(19) . . ?
O3 Zn2 N6 178.78(19) . . ?
O3 Zn2 N7 103.3(2) . . ?
O3 Zn2 N9 102.8(2) . . ?
N7 Zn2 N6 77.1(2) . . ?
N9 Zn2 N6 78.0(2) . . ?
N9 Zn2 N7 110.8(3) . . ?
Zn1 O1 Zn2 125.6(2) . . ?
C1 O1 Zn1 117.5(4) . . ?
C1 O1 Zn2 116.5(4) . . ?
C44 O2 Zn1 135.7(4) . . ?
C44 O3 Zn2 134.5(4) . . ?
C2A N1 Zn1 100.1(6) . . ?
C2B N1 Zn1 101.1(4) . . ?
C2B N1 C13B 112.2(7) . . ?
C3 N1 Zn1 108.0(4) . . ?
C3 N1 C2A 85.3(8) . . ?
C3 N1 C2B 122.6(7) . . ?
C3 N1 C13B 106.5(7) . . ?
C13A N1 Zn1 115.1(9) . . ?
C13A N1 C2A 107.7(12) . . ?
C13A N1 C3 131.2(10) . . ?
C13B N1 Zn1 104.8(5) . . ?
C4 N2 Zn1 117.3(4) . . ?
C4 N2 C5 106.4(5) . . ?
C5 N2 Zn1 136.3(4) . . ?
C4 N3 C10 107.5(6) . . ?
C4 N3 C11 124.9(6) . . ?
C10 N3 C11 127.6(6) . . ?
C14 N4 Zn1 117.3(5) . . ?
C14 N4 C15 105.7(6) . . ?
C15 N4 Zn1 136.2(5) . . ?
C14 N5 C20 107.0(7) . . ?
C14 N5 C21 127.6(8) . . ?
C20 N5 C21 125.4(8) . . ?
C23A N6 Zn2 106.3(8) . . ?
C23A N6 C24A 106.2(13) . . ?
C23A N6 C34A 121.4(12) . . ?
C23B N6 Zn2 99.3(4) . . ?
C24A N6 Zn2 107.1(8) . . ?
C24B N6 Zn2 108.6(5) . . ?
C24B N6 C23B 112.0(7) . . ?
C34A N6 Zn2 108.8(9) . . ?
C34A N6 C24A 106.3(13) . . ?
C34B N6 Zn2 108.0(5) . . ?
C34B N6 C23B 110.6(7) . . ?
C34B N6 C24B 116.8(8) . . ?
C25 N7 Zn2 116.6(6) . . ?
C25 N7 C26 106.2(6) . . ?
C26 N7 Zn2 136.5(5) . . ?
C25 N8A C31 98.0(15) . . ?
C25 N8A C32A 131(2) . . ?
C31 N8A C32A 128(2) . . ?
C25 N8B C31 108.9(10) . . ?
C25 N8B C32B 123.6(12) . . ?
C31 N8B C32B 125.8(11) . . ?
C35 N9 Zn2 116.7(5) . . ?
C35 N9 C36 106.0(5) . . ?
C36 N9 Zn2 137.4(4) . . ?
C35 N10 C41 107.9(6) . . ?
C35 N10 C42A 123.3(19) . . ?
C35 N10 C43B 126.3(9) . . ?
C41 N10 C42A 126.5(19) . . ?
C41 N10 C43B 120.4(9) . . ?
O1 C1 H1A 102.1 . . ?
O1 C1 H1B 106.4 . . ?
O1 C1 C2B 111.0(6) . . ?
O1 C1 C23A 115.9(8) . . ?
O1 C1 C23B 113.8(6) . . ?
C2A C1 O1 122.3(9) . . ?
C2A C1 H1A 102.1 . . ?
C2A C1 C23A 108.9(11) . . ?
C2B C1 H1B 106.4 . . ?
C23A C1 H1A 102.1 . . ?
C23B C1 H1B 106.4 . . ?
C23B C1 C2B 112.1(7) . . ?
N1 C2A H2AA 110.4 . . ?
N1 C2A H2AB 110.4 . . ?
C1 C2A N1 106.5(12) . . ?
C1 C2A H2AA 110.4 . . ?
C1 C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?
N1 C2B C1 111.6(7) . . ?
N1 C2B H2BA 109.3 . . ?
N1 C2B H2BB 109.3 . . ?
C1 C2B H2BA 109.3 . . ?
C1 C2B H2BB 109.3 . . ?
H2BA C2B H2BB 108.0 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.7(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 N3 111.6(6) . . ?
N2 C4 C3 122.2(6) . . ?
N3 C4 C3 126.2(6) . . ?
C6 C5 N2 130.0(6) . . ?
C6 C5 C10 121.6(6) . . ?
C10 C5 N2 108.2(6) . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.9(7) . . ?
C7 C6 H6 121.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.3(8) . . ?
C10 C9 H9 121.3 . . ?
N3 C10 C5 106.3(6) . . ?
N3 C10 C9 132.2(7) . . ?
C5 C10 C9 121.4(7) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C12 110.9(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
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 112.4 . . ?
N1 C13A H13B 112.4 . . ?
N1 C13A C14 96.9(12) . . ?
H13A C13A H13B 109.9 . . ?
C14 C13A H13A 112.4 . . ?
C14 C13A H13B 112.4 . . ?
N1 C13B H13C 109.9 . . ?
N1 C13B H13D 109.9 . . ?
H13C C13B H13D 108.3 . . ?
C14 C13B N1 109.0(7) . . ?
C14 C13B H13C 109.9 . . ?
C14 C13B H13D 109.9 . . ?
N4 C14 N5 112.5(8) . . ?
N4 C14 C13A 119.1(8) . . ?
N4 C14 C13B 121.8(7) . . ?
N5 C14 C13A 122.8(9) . . ?
N5 C14 C13B 124.0(8) . . ?
N4 C15 C20 109.1(7) . . ?
C16 C15 N4 130.5(7) . . ?
C16 C15 C20 120.3(7) . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(8) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(10) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 118.3 . . ?
C19 C18 C17 123.4(10) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 122.2 . . ?
C18 C19 C20 115.6(9) . . ?
C20 C19 H19 122.2 . . ?
N5 C20 C15 105.5(7) . . ?
N5 C20 C19 131.7(9) . . ?
C19 C20 C15 122.8(9) . . ?
N5 C21 H21A 109.9 . . ?
N5 C21 H21B 109.9 . . ?
N5 C21 C22 108.9(10) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
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 C1 108.6(12) . . ?
N6 C23A H23A 110.0 . . ?
N6 C23A H23B 110.0 . . ?
C1 C23A H23A 110.0 . . ?
C1 C23A H23B 110.0 . . ?
H23A C23A H23B 108.4 . . ?
N6 C23B H23C 109.5 . . ?
N6 C23B H23D 109.5 . . ?
C1 C23B N6 110.9(7) . . ?
C1 C23B H23C 109.5 . . ?
C1 C23B H23D 109.5 . . ?
H23C C23B H23D 108.1 . . ?
N6 C24A H24A 111.8 . . ?
N6 C24A H24B 111.8 . . ?
H24A C24A H24B 109.5 . . ?
C25 C24A N6 100.1(13) . . ?
C25 C24A H24A 111.8 . . ?
C25 C24A H24B 111.8 . . ?
N6 C24B H24C 110.7 . . ?
N6 C24B H24D 110.7 . . ?
N6 C24B C25 105.3(8) . . ?
H24C C24B H24D 108.8 . . ?
C25 C24B H24C 110.7 . . ?
C25 C24B H24D 110.7 . . ?
N7 C25 N8A 115.5(13) . . ?
N7 C25 N8B 110.1(9) . . ?
N7 C25 C24A 119.9(11) . . ?
N7 C25 C24B 122.9(8) . . ?
N8A C25 C24A 121.7(15) . . ?
N8B C25 C24B 127.0(9) . . ?
C27 C26 N7 131.0(7) . . ?
C27 C26 C31 120.3(7) . . ?
C31 C26 N7 108.7(7) . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.2(7) . . ?
C28 C27 H27 121.4 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(8) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 122.3 . . ?
C31 C30 C29 115.4(8) . . ?
C31 C30 H30 122.3 . . ?
N8B C31 C26 104.0(8) . . ?
N8B C31 C30 132.7(9) . . ?
C26 C31 N8A 106.8(11) . . ?
C30 C31 N8A 127.8(12) . . ?
C30 C31 C26 123.0(8) . . ?
N8A C32A H32A 109.6 . . ?
N8A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
C33A C32A N8A 110(2) . . ?
C33A C32A H32A 109.6 . . ?
C33A C32A H32B 109.6 . . ?
N8B C32B H32C 109.5 . . ?
N8B C32B H32D 109.5 . . ?
N8B C32B C33B 110.5(11) . . ?
H32C C32B H32D 108.1 . . ?
C33B C32B H32C 109.5 . . ?
C33B C32B H32D 109.5 . . ?
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 110.5 . . ?
N6 C34A H34B 110.5 . . ?
N6 C34A C35 106.2(13) . . ?
H34A C34A H34B 108.7 . . ?
C35 C34A H34A 110.5 . . ?
C35 C34A H34B 110.5 . . ?
N6 C34B H34C 109.6 . . ?
N6 C34B H34D 109.6 . . ?
N6 C34B C35 110.4(8) . . ?
H34C C34B H34D 108.1 . . ?
C35 C34B H34C 109.6 . . ?
C35 C34B H34D 109.6 . . ?
N9 C35 N10 111.8(7) . . ?
N9 C35 C34A 123.6(10) . . ?
N9 C35 C34B 122.4(7) . . ?
N10 C35 C34A 122.0(10) . . ?
N10 C35 C34B 124.5(8) . . ?
C37 C36 N9 130.1(6) . . ?
C37 C36 C41 121.3(7) . . ?
C41 C36 N9 108.6(6) . . ?
C36 C37 H37 121.5 . . ?
C36 C37 C38 117.0(7) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(8) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.1(7) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(8) . . ?
C41 C40 H40 121.4 . . ?
N10 C41 C36 105.7(6) . . ?
N10 C41 C40 133.1(8) . . ?
C36 C41 C40 121.2(8) . . ?
N10 C42A H42A 110.0 . . ?
N10 C42A H42B 110.0 . . ?
N10 C42A C43A 109(3) . . ?
H42A C42A H42B 108.4 . . ?
C43A C42A H42A 110.0 . . ?
C43A C42A H42B 110.0 . . ?
H42C C42B H42D 109.5 . . ?
H42C C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C43B C42B H42C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
C43B C42B H42E 109.5 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N10 C43B H43D 113.1 . . ?
N10 C43B H43E 113.1 . . ?
C42B C43B N10 92.9(16) . . ?
C42B C43B H43D 113.1 . . ?
C42B C43B H43E 113.1 . . ?
H43D C43B H43E 110.5 . . ?
O2 C44 O3 126.2(6) . . ?
O2 C44 C45 116.5(6) . . ?
O3 C44 C45 117.3(6) . . ?
C46 C45 C44 118.0(7) . . ?
C50 C45 C44 120.6(7) . . ?
C50 C45 C46 121.4(7) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.3(8) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(9) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(9) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 120.7(8) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
O4 Cl1 O7A 132.3(12) . . ?
O4 Cl1 O7B 100.5(7) . . ?
O5 Cl1 O4 109.0(6) . . ?
O5 Cl1 O6A 91.0(12) . . ?
O5 Cl1 O6B 122.1(8) . . ?
O5 Cl1 O7A 98.0(15) . . ?
O5 Cl1 O7B 110.1(8) . . ?
O6A Cl1 O4 116.8(18) . . ?
O6A Cl1 O7A 100.8(19) . . ?
O6B Cl1 O4 104.8(9) . . ?
O6B Cl1 O7B 108.1(8) . . ?
O8A Cl2A O10A 90(2) . . ?
O9A Cl2A O8A 91(2) . . ?
O9A Cl2A O10A 103(2) . . ?
O9A Cl2A O11A 108(2) . . ?
O11A Cl2A O8A 113(2) . . ?
O11A Cl2A O10A 140(2) . . ?
O9B Cl2B O8B 123.8(10) . . ?
O9B Cl2B O11B 117.2(10) . . ?
O10B Cl2B O8B 103.4(11) . . ?
O10B Cl2B O9B 105.2(12) . . ?
O10B Cl2B O11B 89.0(10) . . ?
O11B Cl2B O8B 110.7(12) . . ?

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 19.3(12) . . . . ?
Zn1 O1 C1 C2B -30.1(7) . . . . ?
Zn1 O1 C1 C23A 156.5(8) . . . . ?
Zn1 O1 C1 C23B -157.7(6) . . . . ?
Zn1 O2 C44 O3 11.1(11) . . . . ?
Zn1 O2 C44 C45 -170.5(5) . . . . ?
Zn1 N1 C2A C1 35.8(12) . . . . ?
Zn1 N1 C2B C1 -40.0(7) . . . . ?
Zn1 N1 C3 C4 -18.4(8) . . . . ?
Zn1 N1 C13A C14 36.5(12) . . . . ?
Zn1 N1 C13B C14 -27.0(9) . . . . ?
Zn1 N2 C4 N3 -179.4(4) . . . . ?
Zn1 N2 C4 C3 1.0(9) . . . . ?
Zn1 N2 C5 C6 -4.2(11) . . . . ?
Zn1 N2 C5 C10 -179.6(5) . . . . ?
Zn1 N4 C14 N5 170.1(6) . . . . ?
Zn1 N4 C14 C13A 15.8(12) . . . . ?
Zn1 N4 C14 C13B -24.2(12) . . . . ?
Zn1 N4 C15 C16 15.2(12) . . . . ?
Zn1 N4 C15 C20 -166.6(6) . . . . ?
Zn2 O1 C1 C2A -153.9(11) . . . . ?
Zn2 O1 C1 C2B 156.6(5) . . . . ?
Zn2 O1 C1 C23A -16.8(10) . . . . ?
Zn2 O1 C1 C23B 29.0(8) . . . . ?
Zn2 O3 C44 O2 -8.9(11) . . . . ?
Zn2 O3 C44 C45 172.8(5) . . . . ?
Zn2 N6 C23A C1 -35.3(13) . . . . ?
Zn2 N6 C23B C1 41.3(7) . . . . ?
Zn2 N6 C24A C25 -32.8(15) . . . . ?
Zn2 N6 C24B C25 31.0(9) . . . . ?
Zn2 N6 C34A C35 -23.9(16) . . . . ?
Zn2 N6 C34B C35 21.1(10) . . . . ?
Zn2 N7 C25 N8A 156.8(12) . . . . ?
Zn2 N7 C25 N8B -179.1(7) . . . . ?
Zn2 N7 C25 C24A -41.9(17) . . . . ?
Zn2 N7 C25 C24B 3.2(13) . . . . ?
Zn2 N7 C26 C27 10.6(13) . . . . ?
Zn2 N7 C26 C31 -169.6(6) . . . . ?
Zn2 N9 C35 N10 179.5(5) . . . . ?
Zn2 N9 C35 C34A -18.3(15) . . . . ?
Zn2 N9 C35 C34B 11.9(11) . . . . ?
Zn2 N9 C36 C37 0.8(11) . . . . ?
Zn2 N9 C36 C41 -179.2(5) . . . . ?
O1 C1 C2A N1 -39.5(15) . . . . ?
O1 C1 C2B N1 49.6(9) . . . . ?
O1 C1 C23A N6 37.6(15) . . . . ?
O1 C1 C23B N6 -50.0(9) . . . . ?
O2 C44 C45 C46 -4.6(10) . . . . ?
O2 C44 C45 C50 177.7(7) . . . . ?
O3 C44 C45 C46 173.9(7) . . . . ?
O3 C44 C45 C50 -3.8(10) . . . . ?
N1 C3 C4 N2 13.7(11) . . . . ?
N1 C3 C4 N3 -165.8(7) . . . . ?
N1 C13A C14 N4 -36.4(15) . . . . ?
N1 C13A C14 N5 172.1(9) . . . . ?
N1 C13B C14 N4 36.0(13) . . . . ?
N1 C13B C14 N5 -160.0(9) . . . . ?
N2 C5 C6 C7 -174.7(6) . . . . ?
N2 C5 C10 N3 0.0(7) . . . . ?
N2 C5 C10 C9 176.7(6) . . . . ?
N4 C15 C16 C17 -178.8(7) . . . . ?
N4 C15 C20 N5 -2.6(9) . . . . ?
N4 C15 C20 C19 176.1(8) . . . . ?
N6 C24A C25 N7 50.1(19) . . . . ?
N6 C24A C25 N8A -149.9(15) . . . . ?
N6 C24B C25 N7 -25.7(13) . . . . ?
N6 C24B C25 N8B 157.0(10) . . . . ?
N6 C34A C35 N9 30(2) . . . . ?
N6 C34A C35 N10 -169.9(10) . . . . ?
N6 C34B C35 N9 -23.8(13) . . . . ?
N6 C34B C35 N10 170.2(8) . . . . ?
N7 C26 C27 C28 -177.9(7) . . . . ?
N7 C26 C31 N8A 13.4(12) . . . . ?
N7 C26 C31 N8B -8.4(10) . . . . ?
N7 C26 C31 C30 177.0(8) . . . . ?
N9 C36 C37 C38 -179.6(6) . . . . ?
N9 C36 C41 N10 -0.1(8) . . . . ?
N9 C36 C41 C40 179.5(7) . . . . ?
C2A N1 C3 C4 -117.5(9) . . . . ?
C2A N1 C13A C14 147.2(9) . . . . ?
C2A C1 C23A N6 -179.8(12) . . . . ?
C2B N1 C3 C4 -135.1(7) . . . . ?
C2B N1 C13B C14 81.9(10) . . . . ?
C2B C1 C23B N6 -177.0(7) . . . . ?
C3 N1 C2A C1 143.3(11) . . . . ?
C3 N1 C2B C1 80.0(9) . . . . ?
C3 N1 C13A C14 -113.2(11) . . . . ?
C3 N1 C13B C14 -141.4(8) . . . . ?
C4 N2 C5 C6 174.4(7) . . . . ?
C4 N2 C5 C10 -1.0(7) . . . . ?
C4 N3 C10 C5 1.0(7) . . . . ?
C4 N3 C10 C9 -175.2(7) . . . . ?
C4 N3 C11 C12 82.6(10) . . . . ?
C5 N2 C4 N3 1.7(7) . . . . ?
C5 N2 C4 C3 -177.9(7) . . . . ?
C5 C6 C7 C8 -1.8(10) . . . . ?
C6 C5 C10 N3 -175.9(6) . . . . ?
C6 C5 C10 C9 0.8(10) . . . . ?
C6 C7 C8 C9 2.5(12) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C8 C9 C10 N3 175.5(7) . . . . ?
C8 C9 C10 C5 -0.2(11) . . . . ?
C10 N3 C4 N2 -1.7(8) . . . . ?
C10 N3 C4 C3 177.9(7) . . . . ?
C10 N3 C11 C12 -96.0(10) . . . . ?
C10 C5 C6 C7 0.2(9) . . . . ?
C11 N3 C4 N2 179.4(6) . . . . ?
C11 N3 C4 C3 -1.0(12) . . . . ?
C11 N3 C10 C5 179.8(7) . . . . ?
C11 N3 C10 C9 3.6(13) . . . . ?
C13A N1 C2A C1 -84.8(14) . . . . ?
C13A N1 C3 C4 132.9(14) . . . . ?
C13B N1 C2B C1 -151.2(7) . . . . ?
C13B N1 C3 C4 93.8(8) . . . . ?
C14 N4 C15 C16 -175.7(8) . . . . ?
C14 N4 C15 C20 2.5(9) . . . . ?
C14 N5 C20 C15 1.7(10) . . . . ?
C14 N5 C20 C19 -176.8(10) . . . . ?
C14 N5 C21 C22 97.2(12) . . . . ?
C15 N4 C14 N5 -1.4(10) . . . . ?
C15 N4 C14 C13A -155.8(10) . . . . ?
C15 N4 C14 C13B 164.2(9) . . . . ?
C15 C16 C17 C18 1.5(13) . . . . ?
C16 C15 C20 N5 175.8(7) . . . . ?
C16 C15 C20 C19 -5.5(12) . . . . ?
C16 C17 C18 C19 -4.4(16) . . . . ?
C17 C18 C19 C20 2.2(16) . . . . ?
C18 C19 C20 N5 -179.0(10) . . . . ?
C18 C19 C20 C15 2.7(14) . . . . ?
C20 N5 C14 N4 -0.2(11) . . . . ?
C20 N5 C14 C13A 153.0(10) . . . . ?
C20 N5 C14 C13B -165.5(10) . . . . ?
C20 N5 C21 C22 -85.3(13) . . . . ?
C20 C15 C16 C17 3.1(11) . . . . ?
C21 N5 C14 N4 177.6(10) . . . . ?
C21 N5 C14 C13A -29.1(16) . . . . ?
C21 N5 C14 C13B 12.3(17) . . . . ?
C21 N5 C20 C15 -176.2(9) . . . . ?
C21 N5 C20 C19 5.3(16) . . . . ?
C23A N6 C24A C25 80.3(15) . . . . ?
C23A N6 C34A C35 -147.5(13) . . . . ?
C23A C1 C2A N1 -179.1(10) . . . . ?
C23B N6 C24B C25 139.7(7) . . . . ?
C23B N6 C34B C35 -86.6(9) . . . . ?
C23B C1 C2B N1 178.1(7) . . . . ?
C24A N6 C23A C1 -149.1(11) . . . . ?
C24A N6 C34A C35 91.2(16) . . . . ?
C24B N6 C23B C1 -73.3(9) . . . . ?
C24B N6 C34B C35 143.7(8) . . . . ?
C25 N7 C26 C27 -179.9(8) . . . . ?
C25 N7 C26 C31 -0.1(9) . . . . ?
C25 N8A C31 C26 -20.0(16) . . . . ?
C25 N8A C31 C30 177.5(10) . . . . ?
C25 N8A C32A C33A -86(3) . . . . ?
C25 N8B C31 C26 13.8(12) . . . . ?
C25 N8B C31 C30 -172.3(11) . . . . ?
C25 N8B C32B C33B 83.4(14) . . . . ?
C26 N7 C25 N8A -15.1(16) . . . . ?
C26 N7 C25 N8B 9.0(11) . . . . ?
C26 N7 C25 C24A 146.1(14) . . . . ?
C26 N7 C25 C24B -168.7(9) . . . . ?
C26 C27 C28 C29 0.5(12) . . . . ?
C27 C26 C31 N8A -166.7(11) . . . . ?
C27 C26 C31 N8B 171.4(8) . . . . ?
C27 C26 C31 C30 -3.2(12) . . . . ?
C27 C28 C29 C30 -2.8(14) . . . . ?
C28 C29 C30 C31 1.9(15) . . . . ?
C29 C30 C31 N8A 160.9(14) . . . . ?
C29 C30 C31 N8B -171.9(11) . . . . ?
C29 C30 C31 C26 1.0(14) . . . . ?
C31 N8A C25 N7 21.9(18) . . . . ?
C31 N8A C25 C24A -139.0(17) . . . . ?
C31 N8A C32A C33A 68(3) . . . . ?
C31 N8B C25 N7 -14.8(13) . . . . ?
C31 N8B C25 C24B 162.7(10) . . . . ?
C31 N8B C32B C33B -80.0(16) . . . . ?
C31 C26 C27 C28 2.3(10) . . . . ?
C32A N8A C25 N7 -179(2) . . . . ?
C32A N8A C25 C24A 20(4) . . . . ?
C32A N8A C31 C26 180(2) . . . . ?
C32A N8A C31 C30 17(3) . . . . ?
C32B N8B C25 N7 179.3(11) . . . . ?
C32B N8B C25 C24B -3.2(19) . . . . ?
C32B N8B C31 C26 179.3(12) . . . . ?
C32B N8B C31 C30 -7(2) . . . . ?
C34A N6 C23A C1 89.5(16) . . . . ?
C34A N6 C24A C25 -149.1(14) . . . . ?
C34B N6 C23B C1 154.6(8) . . . . ?
C34B N6 C24B C25 -91.3(9) . . . . ?
C35 N9 C36 C37 -180.0(7) . . . . ?
C35 N9 C36 C41 0.0(8) . . . . ?
C35 N10 C41 C36 0.1(9) . . . . ?
C35 N10 C41 C40 -179.4(9) . . . . ?
C35 N10 C42A C43A -91(3) . . . . ?
C35 N10 C43B C42B 92.9(16) . . . . ?
C36 N9 C35 N10 0.1(9) . . . . ?
C36 N9 C35 C34A 162.4(13) . . . . ?
C36 N9 C35 C34B -167.5(8) . . . . ?
C36 C37 C38 C39 -0.2(10) . . . . ?
C37 C36 C41 N10 179.9(7) . . . . ?
C37 C36 C41 C40 -0.5(11) . . . . ?
C37 C38 C39 C40 0.0(12) . . . . ?
C38 C39 C40 C41 -0.1(13) . . . . ?
C39 C40 C41 N10 179.7(9) . . . . ?
C39 C40 C41 C36 0.3(12) . . . . ?
C41 N10 C35 N9 -0.2(10) . . . . ?
C41 N10 C35 C34A -162.7(13) . . . . ?
C41 N10 C35 C34B 167.2(9) . . . . ?
C41 N10 C42A C43A 108(3) . . . . ?
C41 N10 C43B C42B -116.4(15) . . . . ?
C41 C36 C37 C38 0.5(10) . . . . ?
C42A N10 C35 N9 -164(2) . . . . ?
C42A N10 C35 C34A 33(3) . . . . ?
C42A N10 C41 C36 163(2) . . . . ?
C42A N10 C41 C40 -16(3) . . . . ?
C43B N10 C35 N9 153.5(11) . . . . ?
C43B N10 C35 C34B -39.1(16) . . . . ?
C43B N10 C41 C36 -155.4(10) . . . . ?
C43B N10 C41 C40 25.1(15) . . . . ?
C44 C45 C46 C47 179.9(8) . . . . ?
C44 C45 C50 C49 -178.6(8) . . . . ?
C45 C46 C47 C48 -0.5(15) . . . . ?
C46 C45 C50 C49 3.8(13) . . . . ?
C46 C47 C48 C49 2.0(17) . . . . ?
C47 C48 C49 C50 -0.7(16) . . . . ?
C48 C49 C50 C45 -2.2(15) . . . . ?
C50 C45 C46 C47 -2.4(13) . . . . ?

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

data_Zn2SCOMe
_database_code_depnum_ccdc_archive 'CCDC 2049015'
loop_
_audit_author_name
_audit_author_address
'Amit Majumdar'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.0295(5)
_cell_length_b                   23.0096(8)
_cell_length_c                   15.9146(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.5650(10)
_cell_angle_gamma                90
_cell_volume                     5103.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18118
_cell_measurement_temperature    148.52
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.770
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      148.52
_diffrn_detector_area_resol_mean ?
_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_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7733
_reflns_number_total             9057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (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)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.107
_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
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The structure contains highly disordered solvemt molecules (possibly diethyl ether).Their contribution to the structural
 factors was taken into account by applying MASK procedure of OLEX2 programme package.
 Total solvent accessible volume / cell = 354.1 Ang^3 [6.9%]
Total electron count / cell = 92.0

gridding: (72,120,80)
Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1        23981   177.1   3.5  ( 0.000, 0.500, 0.000)  1  ( 0.966,-0.006,-0.260)
                                                         2  (-0.059, 0.969,-0.240)
                                                         3  ( 0.253, 0.247, 0.935)
   2        23981   177.1   3.5  ( 0.500, 0.000, 0.500)  1  ( 0.966, 0.006,-0.260)
                                                         2  ( 0.059, 0.969, 0.240)
                                                         3  ( 0.253,-0.247, 0.935)

Void  Vol/Ang^3  #Electrons
   1      177.1         46.0
   2      177.1         46.0
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44356(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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
