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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1849072'
loop_
_audit_author_name
_audit_author_address
'Sankar Prasad Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2018-06-13 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H72 Cl2 N10 O Zn1.50'
_chemical_formula_weight         1262.35

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.199(5)
_cell_length_b                   14.356(5)
_cell_length_c                   21.640(5)
_cell_angle_alpha                83.953(5)
_cell_angle_beta                 86.895(5)
_cell_angle_gamma                66.880(5)
_cell_volume                     3466(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1322
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42165
_diffrn_reflns_av_unetI/netI     0.4967
_diffrn_reflns_av_R_equivalents  0.3027
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             12311
_reflns_number_gt                3441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12311
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3930
_refine_ls_R_factor_gt           0.1591
_refine_ls_wR_factor_ref         0.4507
_refine_ls_wR_factor_gt          0.3490
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.89522(16) 0.36292(15) 1.30811(9) 0.0818(8) Uani 1 1 d . . . . .
Zn2 Zn 1.0000 0.0000 1.0000 0.0614(9) Uani 1 2 d S . P . .
Cl1 Cl 1.3604(4) -0.3441(3) 1.0852(3) 0.1142(19) Uani 1 1 d . . . . .
Cl2 Cl 1.3829(3) 0.0096(3) 1.1282(2) 0.0792(14) Uani 1 1 d . . . . .
O1 O 0.7003(7) 0.1094(8) 1.2205(4) 0.067(3) Uani 1 1 d . . . . .
N1 N 0.7946(11) 0.3982(10) 1.2278(7) 0.077(4) Uani 1 1 d . . . . .
N1L N 1.0515(11) 0.2355(11) 1.2786(6) 0.095(5) Uani 1 1 d . . . . .
N2L N 1.250(2) 0.1333(19) 1.3544(11) 0.226(12) Uani 1 1 d . . . . .
H2LA H 1.2202 0.1926 1.3699 0.272 Uiso 1 1 calc R U . . .
H2LB H 1.3272 0.0969 1.3558 0.272 Uiso 1 1 calc R U . . .
C1L C 1.073(2) 0.135(2) 1.3220(11) 0.134(8) Uiso 1 1 d . . . . .
C2L C 1.173(5) 0.096(4) 1.327(2) 0.29(2) Uiso 1 1 d . . . . .
C3L C 1.225(4) -0.014(3) 1.367(2) 0.32(2) Uiso 1 1 d . . . . .
H3LA H 1.3089 -0.0551 1.3563 0.382 Uiso 1 1 calc R U . . .
H3LB H 1.2167 -0.0083 1.4126 0.382 Uiso 1 1 calc R U . . .
C4L C 1.134(3) -0.059(2) 1.3427(15) 0.239(14) Uiso 1 1 d . . . . .
H4LA H 1.1634 -0.0799 1.3008 0.287 Uiso 1 1 calc R U . . .
H4LB H 1.1452 -0.1217 1.3697 0.287 Uiso 1 1 calc R U . . .
C5L C 1.002(3) -0.001(3) 1.3372(16) 0.242(15) Uiso 1 1 d . . . . .
H5LA H 0.9643 -0.0389 1.3166 0.290 Uiso 1 1 calc R U . . .
H5LB H 0.9635 0.0159 1.3783 0.290 Uiso 1 1 calc R U . . .
C6L C 0.9990(17) 0.0787(15) 1.3033(9) 0.109(6) Uiso 1 1 d . . . . .
H1LA H 0.9148 0.1274 1.3010 0.130 Uiso 1 1 calc R U . . .
H1LB H 1.0244 0.0589 1.2607 0.130 Uiso 1 1 calc R U . . .
N2 N 0.9630(10) 0.4731(9) 1.2728(8) 0.071(4) Uani 1 1 d . . . . .
N3 N 0.9604(12) 0.3648(12) 1.3963(8) 0.090(5) Uani 1 1 d . . . . .
N3L N 0.9644(11) 0.1705(10) 1.0202(7) 0.113(5) Uani 1 1 d . . . . .
H3LC H 0.9310 0.2122 0.9857 0.136 Uiso 1 1 calc R U . . .
H3LD H 0.9091 0.1879 1.0515 0.136 Uiso 1 1 calc R U . . .
N4 N 0.7818(11) 0.3002(10) 1.3491(7) 0.080(4) Uani 1 1 d . . . . .
N4L N 0.9960(17) 0.1998(13) 1.1460(8) 0.156(7) Uani 1 1 d . . . . .
H4LC H 0.9583 0.1594 1.1429 0.187 Uiso 1 1 calc R U . . .
H4LD H 0.9953 0.2248 1.1816 0.187 Uiso 1 1 calc R U . . .
N5 N 0.8253(8) 0.0375(7) 1.0277(5) 0.043(3) Uani 1 1 d . . . . .
N6 N 1.0501(8) -0.0590(7) 1.0886(5) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.7171(14) 0.3544(12) 1.2140(8) 0.064(5) Uani 1 1 d . . . . .
C2 C 0.6949(13) 0.3730(13) 1.1474(8) 0.076(5) Uani 1 1 d . . . . .
C3 C 0.7550(13) 0.4327(13) 1.1247(8) 0.070(5) Uani 1 1 d . . . . .
C4 C 0.8190(14) 0.4454(13) 1.1722(9) 0.069(5) Uani 1 1 d . . . . .
C5 C 0.8909(15) 0.5006(10) 1.1710(8) 0.079(5) Uani 1 1 d . . . . .
H5A H 0.8922 0.5363 1.1316 0.095 Uiso 1 1 calc R U . . .
C6 C 0.9594(14) 0.5151(12) 1.2132(9) 0.066(5) Uani 1 1 d . . . . .
C7 C 1.0340(14) 0.5709(12) 1.2059(10) 0.077(5) Uani 1 1 d . . . . .
C7L C 1.068(2) 0.1932(17) 1.0374(12) 0.131(8) Uiso 1 1 d . . . . .
C8 C 1.0869(16) 0.5637(14) 1.2579(12) 0.095(6) Uani 1 1 d . . . . .
C8L C 1.062(2) 0.2263(19) 1.0903(14) 0.150(9) Uiso 1 1 d . . . . .
C9 C 1.0447(15) 0.4991(16) 1.3049(13) 0.101(7) Uani 1 1 d . . . . .
C9L C 1.153(2) 0.2629(17) 1.1082(10) 0.145(8) Uiso 1 1 d . . . . .
H9LA H 1.1123 0.3289 1.1260 0.174 Uiso 1 1 calc R U . . .
H9LB H 1.2036 0.2139 1.1411 0.174 Uiso 1 1 calc R U . . .
C10 C 1.0781(18) 0.4642(18) 1.3663(11) 0.100(7) Uani 1 1 d . . . . .
H10A H 1.1385 0.4827 1.3805 0.120 Uiso 1 1 calc R U . . .
C10L C 1.231(2) 0.2757(17) 1.0569(11) 0.147(8) Uiso 1 1 d . . . . .
H10B H 1.2256 0.3465 1.0552 0.176 Uiso 1 1 calc R U . . .
H10C H 1.3136 0.2309 1.0685 0.176 Uiso 1 1 calc R U . . .
C11 C 1.0386(18) 0.4086(17) 1.4088(12) 0.102(7) Uani 1 1 d . . . . .
C11L C 1.215(2) 0.257(2) 0.9938(12) 0.179(10) Uiso 1 1 d . . . . .
H11A H 1.1985 0.3213 0.9670 0.215 Uiso 1 1 calc R U . . .
H11B H 1.2910 0.2066 0.9794 0.215 Uiso 1 1 calc R U . . .
C12 C 1.0772(17) 0.378(2) 1.4691(15) 0.148(12) Uani 1 1 d . . . . .
C12L C 1.1240(15) 0.2229(13) 0.9838(8) 0.095(6) Uiso 1 1 d . . . . .
H12A H 1.1584 0.1640 0.9587 0.114 Uiso 1 1 calc R U . . .
H12B H 1.0616 0.2776 0.9586 0.114 Uiso 1 1 calc R U . . .
C13 C 1.017(2) 0.3251(18) 1.4930(10) 0.125(8) Uani 1 1 d . . . . .
C14 C 0.9424(19) 0.310(2) 1.4487(11) 0.120(8) Uani 1 1 d . . . . .
C15 C 0.8660(18) 0.2608(19) 1.4577(10) 0.130(9) Uani 1 1 d . . . . .
H15A H 0.8658 0.2252 1.4973 0.156 Uiso 1 1 calc R U . . .
C16 C 0.786(2) 0.2584(18) 1.4120(10) 0.113(7) Uani 1 1 d . . . . .
C17 C 0.695(2) 0.2228(16) 1.4215(9) 0.100(6) Uani 1 1 d . . . . .
C18 C 0.6334(14) 0.2358(14) 1.3727(9) 0.081(5) Uani 1 1 d . . . . .
C19 C 0.6886(13) 0.2835(13) 1.3233(10) 0.078(5) Uani 1 1 d . . . . .
C20 C 0.6665(13) 0.3055(13) 1.2604(9) 0.074(5) Uani 1 1 d . . . . .
C21 C 0.6515(14) 0.3114(12) 1.1060(8) 0.086(5) Uiso 1 1 d . . . . .
H21A H 0.7023 0.2935 1.0683 0.103 Uiso 1 1 calc R U . . .
H21B H 0.6512 0.2484 1.1294 0.103 Uiso 1 1 calc R U . . .
C22 C 0.537(2) 0.379(2) 1.0909(12) 0.197(11) Uiso 1 1 d . . . . .
H22A H 0.5017 0.3474 1.0640 0.296 Uiso 1 1 calc R U . . .
H22B H 0.5399 0.4410 1.0691 0.296 Uiso 1 1 calc R U . . .
H22C H 0.4889 0.3949 1.1290 0.296 Uiso 1 1 calc R U . . .
C23 C 0.7591(15) 0.4686(13) 1.0580(8) 0.105(6) Uiso 1 1 d . . . . .
H23A H 0.7568 0.4172 1.0323 0.157 Uiso 1 1 calc R U . . .
H23B H 0.8328 0.4798 1.0491 0.157 Uiso 1 1 calc R U . . .
H23C H 0.6903 0.5325 1.0487 0.157 Uiso 1 1 calc R U . . .
C24 C 1.0582(16) 0.6168(14) 1.1493(9) 0.105(6) Uiso 1 1 d . . . . .
H24A H 1.0838 0.6712 1.1587 0.126 Uiso 1 1 calc R U . . .
H24B H 0.9825 0.6502 1.1264 0.126 Uiso 1 1 calc R U . . .
C25 C 1.1479(15) 0.5522(13) 1.1074(8) 0.111(6) Uiso 1 1 d . . . . .
H25A H 1.1467 0.5912 1.0672 0.166 Uiso 1 1 calc R U . . .
H25B H 1.1299 0.4931 1.1013 0.166 Uiso 1 1 calc R U . . .
H25C H 1.2270 0.5293 1.1256 0.166 Uiso 1 1 calc R U . . .
C26 C 1.1644(16) 0.6112(13) 1.2797(8) 0.110(6) Uiso 1 1 d . . . . .
H26A H 1.2085 0.6285 1.2443 0.165 Uiso 1 1 calc R U . . .
H26B H 1.2208 0.5633 1.3101 0.165 Uiso 1 1 calc R U . . .
H26C H 1.1151 0.6730 1.2992 0.165 Uiso 1 1 calc R U . . .
C27 C 1.164(2) 0.4015(17) 1.5002(10) 0.166(9) Uiso 1 1 d . . . . .
H27A H 1.1259 0.4415 1.5350 0.250 Uiso 1 1 calc R U . . .
H27B H 1.1975 0.4407 1.4707 0.250 Uiso 1 1 calc R U . . .
H27C H 1.2287 0.3381 1.5158 0.250 Uiso 1 1 calc R U . . .
C28 C 1.0375(19) 0.2583(16) 1.5613(10) 0.135(8) Uiso 1 1 d . . . . .
H28A H 1.0698 0.2898 1.5902 0.162 Uiso 1 1 calc R U . . .
H28B H 0.9598 0.2600 1.5783 0.162 Uiso 1 1 calc R U . . .
C29 C 1.119(2) 0.153(2) 1.5574(12) 0.202(12) Uiso 1 1 d . . . . .
H29A H 1.1276 0.1153 1.5987 0.302 Uiso 1 1 calc R U . . .
H29B H 1.1976 0.1504 1.5424 0.302 Uiso 1 1 calc R U . . .
H29C H 1.0880 0.1211 1.5286 0.302 Uiso 1 1 calc R U . . .
C30 C 0.6732(19) 0.1733(16) 1.4889(10) 0.156(9) Uiso 1 1 d . . . . .
H30A H 0.6185 0.1393 1.4854 0.233 Uiso 1 1 calc R U . . .
H30B H 0.6386 0.2269 1.5172 0.233 Uiso 1 1 calc R U . . .
H30C H 0.7494 0.1237 1.5053 0.233 Uiso 1 1 calc R U . . .
C31 C 0.5276(14) 0.2166(12) 1.3743(8) 0.089(5) Uiso 1 1 d . . . . .
H31A H 0.5392 0.1545 1.4024 0.107 Uiso 1 1 calc R U . . .
H31B H 0.5125 0.2037 1.3322 0.107 Uiso 1 1 calc R U . . .
C32 C 0.4203(19) 0.3034(16) 1.3962(10) 0.149(8) Uiso 1 1 d . . . . .
H32A H 0.3788 0.2774 1.4293 0.223 Uiso 1 1 calc R U . . .
H32B H 0.3662 0.3365 1.3614 0.223 Uiso 1 1 calc R U . . .
H32C H 0.4460 0.3529 1.4122 0.223 Uiso 1 1 calc R U . . .
C33 C 0.5684(14) 0.2792(12) 1.2382(7) 0.072(5) Uiso 1 1 d . . . . .
C34 C 0.4504(15) 0.3512(13) 1.2394(7) 0.088(5) Uiso 1 1 d . . . . .
H34A H 0.4364 0.4178 1.2496 0.106 Uiso 1 1 calc R U . . .
C35 C 0.3526(15) 0.3290(13) 1.2263(7) 0.092(6) Uiso 1 1 d . . . . .
H35A H 0.2741 0.3800 1.2256 0.111 Uiso 1 1 calc R U . . .
C36 C 0.3728(15) 0.2339(13) 1.2148(7) 0.089(5) Uiso 1 1 d . . . . .
H36A H 0.3066 0.2177 1.2072 0.107 Uiso 1 1 calc R U . . .
C37 C 0.4873(13) 0.1570(12) 1.2135(7) 0.078(5) Uiso 1 1 d . . . . .
H37A H 0.4988 0.0901 1.2051 0.094 Uiso 1 1 calc R U . . .
C38 C 0.5855(13) 0.1816(11) 1.2250(6) 0.062(4) Uiso 1 1 d . . . . .
C51 C 0.7845(12) 0.0154(10) 1.0865(7) 0.050(4) Uiso 1 1 d . . . . .
C52 C 0.6542(12) 0.0480(9) 1.0821(6) 0.056(4) Uiso 1 1 d . . . . .
H52A H 0.6019 0.0397 1.1143 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6238(11) 0.0902(9) 1.0258(6) 0.048(4) Uiso 1 1 d . . . . .
H53A H 0.5444 0.1212 1.0111 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7274(11) 0.0829(9) 0.9897(6) 0.039(3) Uiso 1 1 d . . . . .
C55 C 1.2676(10) -0.1136(8) 1.0727(5) 0.034(3) Uiso 1 1 d . . . . .
C56 C 1.1670(12) -0.1035(10) 1.1093(6) 0.050(4) Uiso 1 1 d . . . . .
C57 C 1.1650(12) -0.1365(9) 1.1749(6) 0.051(4) Uiso 1 1 d . . . . .
H57A H 1.2330 -0.1688 1.2005 0.061 Uiso 1 1 calc R U . . .
C58 C 1.0503(11) -0.1138(9) 1.1937(6) 0.050(4) Uiso 1 1 d . . . . .
H58A H 1.0227 -0.1274 1.2342 0.060 Uiso 1 1 calc R U . . .
C59 C 0.9779(11) -0.0639(9) 1.1388(6) 0.044(3) Uiso 1 1 d . . . . .
C60 C 0.8513(11) -0.0312(9) 1.1377(6) 0.044(3) Uiso 1 1 d . . . . .
C61 C 1.3846(6) -0.1718(7) 1.1072(4) 0.047(4) Uiso 1 1 d G . . . .
C62 C 1.4429(8) -0.1190(5) 1.1324(4) 0.057(4) Uiso 1 1 d G . . . .
C63 C 1.5500(8) -0.1719(7) 1.1630(4) 0.067(4) Uiso 1 1 d G . . . .
H63A H 1.5899 -0.1358 1.1802 0.081 Uiso 1 1 calc R U . . .
C64 C 1.5988(7) -0.2776(7) 1.1684(4) 0.079(5) Uiso 1 1 d G . . . .
H64A H 1.6720 -0.3137 1.1893 0.095 Uiso 1 1 calc R U . . .
C65 C 1.5404(9) -0.3304(5) 1.1432(5) 0.102(6) Uiso 1 1 d G . . . .
H65A H 1.5738 -0.4026 1.1469 0.122 Uiso 1 1 calc R U . . .
C66 C 1.4333(9) -0.2775(7) 1.1126(4) 0.078(5) Uiso 1 1 d G . . . .
C67 C 0.8007(10) -0.0592(9) 1.1955(6) 0.041(3) Uiso 1 1 d . . . . .
C68 C 0.8249(11) -0.1594(10) 1.2137(6) 0.057(4) Uiso 1 1 d . . . . .
H68A H 0.8733 -0.2099 1.1877 0.069 Uiso 1 1 calc R U . . .
C69 C 0.7805(12) -0.1887(12) 1.2688(7) 0.071(5) Uiso 1 1 d . . . . .
H69A H 0.8006 -0.2589 1.2811 0.085 Uiso 1 1 calc R U . . .
C70 C 0.7105(13) -0.1201(12) 1.3046(7) 0.074(5) Uiso 1 1 d . . . . .
H70A H 0.6793 -0.1425 1.3418 0.089 Uiso 1 1 calc R U . . .
C71 C 0.6821(12) -0.0236(11) 1.2915(7) 0.067(4) Uiso 1 1 d . . . . .
H71A H 0.6325 0.0246 1.3184 0.081 Uiso 1 1 calc R U . . .
C72 C 0.7286(12) 0.0067(12) 1.2352(7) 0.057(4) Uiso 1 1 d . . . . .


_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 N4 2.048(14) . ?
Zn1 N1 2.084(13) . ?
Zn1 N3 2.114(14) . ?
Zn1 N2 2.115(13) . ?
Zn1 N1L 2.183(12) . ?
Zn2 N6 2.036(10) 2_757 ?
Zn2 N6 2.036(10) . ?
Zn2 N5 2.054(9) 2_757 ?
Zn2 N5 2.054(9) . ?
Zn2 N3L 2.397(14) . ?
Zn2 N3L 2.397(14) 2_757 ?
Cl1 C66 1.703(8) . ?
Cl2 C62 1.691(8) . ?
O1 C72 1.382(15) . ?
O1 C38 1.382(15) . ?
N1 C1 1.383(18) . ?
N1 C4 1.393(19) . ?
N1L C1L 1.57(2) . ?
N2L C2L 1.43(5) . ?
C1L C2L 1.13(5) . ?
C1L C6L 1.52(3) . ?
C2L C3L 1.63(5) . ?
C3L C4L 1.61(4) . ?
C4L C5L 1.50(3) . ?
C5L C6L 1.28(3) . ?
N2 C6 1.362(18) . ?
N2 C9 1.426(19) . ?
N3 C14 1.37(2) . ?
N3 C11 1.38(2) . ?
N3L C7L 1.49(2) . ?
N4 C19 1.404(17) . ?
N4 C16 1.42(2) . ?
N4L C8L 1.51(3) . ?
N5 C54 1.382(13) . ?
N5 C51 1.393(15) . ?
N6 C59 1.375(14) . ?
N6 C56 1.391(14) . ?
C1 C20 1.42(2) . ?
C1 C2 1.46(2) . ?
C2 C3 1.37(2) . ?
C2 C21 1.57(2) . ?
C3 C4 1.39(2) . ?
C3 C23 1.48(2) . ?
C4 C5 1.39(2) . ?
C5 C6 1.35(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.30(2) . ?
C7 C24 1.40(2) . ?
C7L C8L 1.27(3) . ?
C7L C12L 1.43(2) . ?
C8 C26 1.48(2) . ?
C8 C9 1.51(3) . ?
C8L C9L 1.49(3) . ?
C9 C10 1.39(2) . ?
C9L C10L 1.46(2) . ?
C10 C11 1.35(2) . ?
C10L C11L 1.46(3) . ?
C11 C12 1.38(3) . ?
C11L C12L 1.41(2) . ?
C12 C13 1.31(3) . ?
C12 C27 1.45(3) . ?
C13 C14 1.44(3) . ?
C13 C28 1.65(3) . ?
C14 C15 1.37(3) . ?
C15 C16 1.43(2) . ?
C16 C17 1.40(2) . ?
C17 C18 1.28(2) . ?
C17 C30 1.61(2) . ?
C18 C31 1.42(2) . ?
C18 C19 1.48(2) . ?
C19 C20 1.38(2) . ?
C20 C33 1.504(19) . ?
C21 C22 1.38(2) . ?
C24 C25 1.47(2) . ?
C28 C29 1.46(3) . ?
C31 C32 1.51(2) . ?
C33 C38 1.392(18) . ?
C33 C34 1.406(19) . ?
C34 C35 1.401(19) . ?
C35 C36 1.337(19) . ?
C36 C37 1.401(19) . ?
C37 C38 1.416(18) . ?
C51 C60 1.361(15) . ?
C51 C52 1.476(16) . ?
C52 C53 1.306(15) . ?
C53 C54 1.421(15) . ?
C54 C55 1.382(15) 2_757 ?
C55 C54 1.382(15) 2_757 ?
C55 C56 1.391(15) . ?
C55 C61 1.529(12) . ?
C56 C57 1.450(16) . ?
C57 C58 1.356(15) . ?
C58 C59 1.464(15) . ?
C59 C60 1.428(15) . ?
C60 C67 1.453(16) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C72 1.357(16) . ?
C67 C68 1.368(15) . ?
C68 C69 1.377(17) . ?
C69 C70 1.314(17) . ?
C70 C71 1.292(17) . ?
C71 C72 1.416(17) . ?

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
N4 Zn1 N1 88.1(6) . . ?
N4 Zn1 N3 90.1(6) . . ?
N1 Zn1 N3 164.3(5) . . ?
N4 Zn1 N2 160.5(5) . . ?
N1 Zn1 N2 88.0(6) . . ?
N3 Zn1 N2 88.5(7) . . ?
N4 Zn1 N1L 105.7(5) . . ?
N1 Zn1 N1L 99.3(5) . . ?
N3 Zn1 N1L 96.2(5) . . ?
N2 Zn1 N1L 93.8(5) . . ?
N6 Zn2 N6 180.0 2_757 . ?
N6 Zn2 N5 88.9(4) 2_757 2_757 ?
N6 Zn2 N5 91.1(4) . 2_757 ?
N6 Zn2 N5 91.1(4) 2_757 . ?
N6 Zn2 N5 88.9(4) . . ?
N5 Zn2 N5 180.0(2) 2_757 . ?
N6 Zn2 N3L 86.0(4) 2_757 . ?
N6 Zn2 N3L 94.0(4) . . ?
N5 Zn2 N3L 95.6(4) 2_757 . ?
N5 Zn2 N3L 84.4(4) . . ?
N6 Zn2 N3L 94.0(4) 2_757 2_757 ?
N6 Zn2 N3L 86.0(4) . 2_757 ?
N5 Zn2 N3L 84.4(4) 2_757 2_757 ?
N5 Zn2 N3L 95.6(4) . 2_757 ?
N3L Zn2 N3L 180.0 . 2_757 ?
C72 O1 C38 122.7(11) . . ?
C1 N1 C4 106.9(14) . . ?
C1 N1 Zn1 125.7(14) . . ?
C4 N1 Zn1 124.9(12) . . ?
C1L N1L Zn1 111.7(12) . . ?
C2L C1L C6L 121(4) . . ?
C2L C1L N1L 105(4) . . ?
C6L C1L N1L 112(2) . . ?
C1L C2L N2L 127(5) . . ?
C1L C2L C3L 117(5) . . ?
N2L C2L C3L 94(4) . . ?
C4L C3L C2L 97(3) . . ?
C5L C4L C3L 125(3) . . ?
C6L C5L C4L 100(3) . . ?
C5L C6L C1L 119(2) . . ?
C6 N2 C9 106.9(18) . . ?
C6 N2 Zn1 127.4(12) . . ?
C9 N2 Zn1 124.3(17) . . ?
C14 N3 C11 110(2) . . ?
C14 N3 Zn1 123.5(14) . . ?
C11 N3 Zn1 126.4(16) . . ?
C7L N3L Zn2 118.4(11) . . ?
C19 N4 C16 104.6(16) . . ?
C19 N4 Zn1 129.9(14) . . ?
C16 N4 Zn1 125.5(13) . . ?
C54 N5 C51 107.6(10) . . ?
C54 N5 Zn2 125.7(9) . . ?
C51 N5 Zn2 126.5(8) . . ?
C59 N6 C56 106.9(10) . . ?
C59 N6 Zn2 127.7(8) . . ?
C56 N6 Zn2 125.3(9) . . ?
N1 C1 C20 122.5(15) . . ?
N1 C1 C2 108.8(16) . . ?
C20 C1 C2 128.6(16) . . ?
C3 C2 C1 105.3(14) . . ?
C3 C2 C21 123.8(16) . . ?
C1 C2 C21 127.9(17) . . ?
C2 C3 C4 109.6(16) . . ?
C2 C3 C23 124.0(16) . . ?
C4 C3 C23 126.1(18) . . ?
C5 C4 N1 120.9(16) . . ?
C5 C4 C3 130(2) . . ?
N1 C4 C3 109.1(16) . . ?
C6 C5 C4 134.6(18) . . ?
C5 C6 N2 120.2(18) . . ?
C5 C6 C7 129.8(19) . . ?
N2 C6 C7 110.1(15) . . ?
C8 C7 C24 124.5(19) . . ?
C8 C7 C6 110.2(18) . . ?
C24 C7 C6 124.9(19) . . ?
C8L C7L C12L 124(3) . . ?
C8L C7L N3L 117(2) . . ?
C12L C7L N3L 112(2) . . ?
C7 C8 C26 135(2) . . ?
C7 C8 C9 107.1(17) . . ?
C26 C8 C9 118.1(19) . . ?
C7L C8L C9L 121(3) . . ?
C7L C8L N4L 124(3) . . ?
C9L C8L N4L 112(2) . . ?
C10 C9 N2 124(2) . . ?
C10 C9 C8 130(2) . . ?
N2 C9 C8 106(2) . . ?
C10L C9L C8L 114(2) . . ?
C11 C10 C9 130(2) . . ?
C11L C10L C9L 122(2) . . ?
C10 C11 C12 126(2) . . ?
C10 C11 N3 124(2) . . ?
C12 C11 N3 109(2) . . ?
C12L C11L C10L 118(2) . . ?
C13 C12 C11 105.4(18) . . ?
C13 C12 C27 127(3) . . ?
C11 C12 C27 128(3) . . ?
C11L C12L C7L 117(2) . . ?
C12 C13 C14 113(2) . . ?
C12 C13 C28 127(2) . . ?
C14 C13 C28 119(2) . . ?
N3 C14 C15 128(2) . . ?
N3 C14 C13 102(2) . . ?
C15 C14 C13 129(3) . . ?
C14 C15 C16 125(2) . . ?
C17 C16 N4 107.7(18) . . ?
C17 C16 C15 127(2) . . ?
N4 C16 C15 125(2) . . ?
C18 C17 C16 113.3(18) . . ?
C18 C17 C30 126(2) . . ?
C16 C17 C30 120(2) . . ?
C17 C18 C31 122.1(19) . . ?
C17 C18 C19 105.5(16) . . ?
C31 C18 C19 132.0(16) . . ?
C20 C19 N4 120.4(17) . . ?
C20 C19 C18 130.6(16) . . ?
N4 C19 C18 108.8(15) . . ?
C19 C20 C1 130.1(15) . . ?
C19 C20 C33 115.2(17) . . ?
C1 C20 C33 114.6(15) . . ?
C22 C21 C2 102.8(16) . . ?
C7 C24 C25 118.1(17) . . ?
C29 C28 C13 112.2(19) . . ?
C18 C31 C32 112.8(16) . . ?
C38 C33 C34 117.2(15) . . ?
C38 C33 C20 123.0(14) . . ?
C34 C33 C20 119.1(14) . . ?
C35 C34 C33 122.7(16) . . ?
C36 C35 C34 118.1(17) . . ?
C35 C36 C37 122.9(17) . . ?
C36 C37 C38 118.3(15) . . ?
O1 C38 C33 119.2(13) . . ?
O1 C38 C37 119.9(13) . . ?
C33 C38 C37 120.8(15) . . ?
C60 C51 N5 127.2(12) . . ?
C60 C51 C52 126.2(13) . . ?
N5 C51 C52 106.5(11) . . ?
C53 C52 C51 107.6(13) . . ?
C52 C53 C54 109.8(12) . . ?
C55 C54 N5 124.7(11) 2_757 . ?
C55 C54 C53 127.0(12) 2_757 . ?
N5 C54 C53 108.3(11) . . ?
C54 C55 C56 128.0(11) 2_757 . ?
C54 C55 C61 118.6(10) 2_757 . ?
C56 C55 C61 113.3(10) . . ?
C55 C56 N6 125.1(12) . . ?
C55 C56 C57 126.5(12) . . ?
N6 C56 C57 108.4(11) . . ?
C58 C57 C56 108.8(12) . . ?
C57 C58 C59 105.8(12) . . ?
N6 C59 C60 125.7(11) . . ?
N6 C59 C58 110.1(11) . . ?
C60 C59 C58 124.1(12) . . ?
C51 C60 C59 123.7(12) . . ?
C51 C60 C67 122.7(12) . . ?
C59 C60 C67 113.4(11) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C55 120.0(7) . . ?
C66 C61 C55 119.9(7) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 Cl2 119.3(6) . . ?
C61 C62 Cl2 120.7(6) . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 Cl1 119.0(6) . . ?
C61 C66 Cl1 121.0(6) . . ?
C72 C67 C68 114.6(13) . . ?
C72 C67 C60 125.5(12) . . ?
C68 C67 C60 119.9(12) . . ?
C67 C68 C69 121.4(14) . . ?
C70 C69 C68 120.4(16) . . ?
C71 C70 C69 123.0(17) . . ?
C70 C71 C72 116.8(15) . . ?
C67 C72 O1 118.3(13) . . ?
C67 C72 C71 123.9(15) . . ?
O1 C72 C71 117.8(13) . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.131

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was weakly diffracting and thus the quality of 
data was poor.Since the data was less, large number of atoms are 
refined isotropically. The hydrogen atoms were included in 
geometrically calculated positions and were refined according to 
the ?riding model?.
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.303 Report
RESPONSE:  The crystal was weakly diffracting and thus the quality 
of data was poor.
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: The crystal was weakly diffracting and thus the quality of data 
was poor. Since the data was less, large number of atoms are refined 
isotropically. 
;
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         52 Report
RESPONSE:  The crystal was weakly diffracting and thus the quality of 
data was poor. Since the data was less, large number of atoms are 
refined isotropically. 
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C11      --C12              0.36 Ang.  
RESPONSE: The crystal was weakly diffracting and thus the quality of 
data was poor. Since the data was less, large number of atoms are 
refined isotropically. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2214044'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H100 Cl4 N12 O2 Zn2.40'
_chemical_formula_weight         2040.80

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2120(9)
_cell_length_b                   13.3082(11)
_cell_length_c                   19.7177(15)
_cell_angle_alpha                73.666(2)
_cell_angle_beta                 84.633(2)
_cell_angle_gamma                68.645(2)
_cell_volume                     2629.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27724
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9766
_reflns_number_gt                6506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1057P)²+4.9497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9766
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.1985
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34112(6) 0.51599(5) 0.42280(3) 0.0418(2) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.500000 0.000000 0.0256(8) Uani 0.387(4) 2 d S . P . .
Cl1 Cl 0.53106(18) 0.24794(13) 0.27828(7) 0.0591(5) Uani 1 1 d . . . . .
Cl2 Cl 0.51306(14) 0.06325(11) 0.07023(7) 0.0448(4) Uani 1 1 d . . . . .
O1 O 0.0937(3) 0.7099(3) 0.14385(16) 0.0343(8) Uani 1 1 d . . . . .
N1 N 0.4185(4) 0.5414(4) 0.3246(2) 0.0350(10) Uani 1 1 d . . . . .
N2 N 0.5100(4) 0.3922(4) 0.4641(2) 0.0388(11) Uani 1 1 d . . . . .
N3 N 0.2601(5) 0.4839(4) 0.5197(2) 0.0424(11) Uani 1 1 d . . . . .
N4 N 0.1732(4) 0.6377(4) 0.3806(2) 0.0387(11) Uani 1 1 d . . . . .
N5 N 0.3675(3) 0.4445(3) 0.06269(18) 0.0257(8) Uani 1 1 d . . . . .
N6 N 0.3597(4) 0.6493(3) -0.04174(18) 0.0260(8) Uani 1 1 d . . . . .
C1 C 0.3618(5) 0.6168(4) 0.2622(2) 0.0351(12) Uani 1 1 d . . . . .
C2 C 0.4489(5) 0.5946(5) 0.2043(3) 0.0406(13) Uani 1 1 d . . . . .
C3 C 0.5591(5) 0.5085(5) 0.2330(3) 0.0455(14) Uani 1 1 d . . . . .
C4 C 0.5393(5) 0.4772(5) 0.3081(3) 0.0411(13) Uani 1 1 d . . . . .
C5 C 0.6310(5) 0.3942(5) 0.3551(3) 0.0448(14) Uani 1 1 d . . . . .
H5A H 0.712013 0.360868 0.335826 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6177(5) 0.3544(5) 0.4271(3) 0.0409(13) Uani 1 1 d . . . . .
C7 C 0.7169(6) 0.2623(5) 0.4744(3) 0.0498(15) Uani 1 1 d . . . . .
C8 C 0.6626(6) 0.2487(5) 0.5393(3) 0.0474(15) Uani 1 1 d . . . . .
C9 C 0.5363(6) 0.3292(4) 0.5326(3) 0.0406(13) Uani 1 1 d . . . . .
C10 C 0.4466(6) 0.3391(4) 0.5873(3) 0.0469(15) Uani 1 1 d . . . . .
H10A H 0.476317 0.292755 0.633189 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3207(6) 0.4087(5) 0.5816(3) 0.0461(14) Uani 1 1 d . . . . .
C12 C 0.2282(7) 0.4142(5) 0.6390(3) 0.0559(17) Uani 1 1 d . . . . .
C13 C 0.1128(7) 0.4919(5) 0.6117(3) 0.0544(16) Uani 1 1 d . . . . .
C14 C 0.1362(6) 0.5358(5) 0.5365(3) 0.0445(14) Uani 1 1 d . . . . .
C15 C 0.0467(6) 0.6205(5) 0.4897(3) 0.0483(15) Uani 1 1 d . . . . .
H15A H -0.036920 0.648503 0.507833 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0639(6) 0.6706(5) 0.4183(3) 0.0445(14) Uani 1 1 d . . . . .
C17 C -0.0327(5) 0.7651(5) 0.3759(3) 0.0493(15) Uani 1 1 d . . . . .
C18 C 0.0195(5) 0.7938(5) 0.3108(3) 0.0447(14) Uani 1 1 d . . . . .
C19 C 0.1498(5) 0.7108(5) 0.3137(2) 0.0385(13) Uani 1 1 d . . . . .
C20 C 0.2384(5) 0.7000(5) 0.2585(2) 0.0361(12) Uani 1 1 d . . . . .
C21 C 0.4328(5) 0.6413(5) 0.1258(3) 0.0458(15) Uani 1 1 d . . . . .
H21A H 0.467315 0.578812 0.103226 0.055 Uiso 1 1 calc R U . . .
H21B H 0.340246 0.678240 0.114171 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4959(9) 0.7207(7) 0.0967(4) 0.084(2) Uani 1 1 d . . . . .
H22A H 0.486542 0.744565 0.045094 0.127 Uiso 1 1 calc R U . . .
H22B H 0.587094 0.685635 0.109468 0.127 Uiso 1 1 calc R U . . .
H22C H 0.457173 0.785943 0.115663 0.127 Uiso 1 1 calc R U . . .
C23 C 0.6754(6) 0.4528(6) 0.1944(3) 0.0595(18) Uani 1 1 d . . . . .
H23A H 0.649417 0.452407 0.148367 0.089 Uiso 1 1 calc R U . . .
H23B H 0.718275 0.375579 0.222243 0.089 Uiso 1 1 calc R U . . .
H23C H 0.734395 0.493913 0.187306 0.089 Uiso 1 1 calc R U . . .
C24 C 0.8445(6) 0.1951(6) 0.4536(3) 0.0609(18) Uani 1 1 d . . . . .
H24A H 0.908099 0.179128 0.490365 0.073 Uiso 1 1 calc R U . . .
H24B H 0.869607 0.238812 0.408828 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8459(9) 0.0863(7) 0.4439(5) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.931550 0.044608 0.429476 0.140 Uiso 1 1 calc R U . . .
H25B H 0.783289 0.101894 0.407306 0.140 Uiso 1 1 calc R U . . .
H25C H 0.823809 0.041800 0.488513 0.140 Uiso 1 1 calc R U . . .
C26 C 0.7223(7) 0.1598(5) 0.6058(3) 0.0581(17) Uani 1 1 d . . . . .
H26A H 0.815323 0.141267 0.604657 0.087 Uiso 1 1 calc R U . . .
H26B H 0.702901 0.092575 0.608816 0.087 Uiso 1 1 calc R U . . .
H26C H 0.687450 0.187798 0.647137 0.087 Uiso 1 1 calc R U . . .
C27 C 0.2553(8) 0.3435(6) 0.7136(3) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.181979 0.370660 0.743225 0.105 Uiso 1 1 calc R U . . .
H27B H 0.331702 0.347836 0.731222 0.105 Uiso 1 1 calc R U . . .
H27C H 0.270054 0.265558 0.715276 0.105 Uiso 1 1 calc R U . . .
C28 C -0.0099(8) 0.5249(6) 0.6485(3) 0.066(2) Uani 1 1 d . . . . .
H28A H -0.020303 0.457001 0.681186 0.080 Uiso 1 1 calc R U . . .
H28B H -0.080471 0.558181 0.613260 0.080 Uiso 1 1 calc R U . . .
C29 C -0.0216(10) 0.6077(9) 0.6901(5) 0.101(3) Uani 1 1 d . . . . .
H29A H -0.106096 0.627369 0.712117 0.152 Uiso 1 1 calc R U . . .
H29B H -0.011539 0.675322 0.658221 0.152 Uiso 1 1 calc R U . . .
H29C H 0.045086 0.574070 0.726827 0.152 Uiso 1 1 calc R U . . .
C30 C -0.1647(6) 0.8222(7) 0.4004(3) 0.069(2) Uani 1 1 d . . . . .
H30A H -0.216892 0.876878 0.359856 0.103 Uiso 1 1 calc R U . . .
H30B H -0.159133 0.860523 0.435061 0.103 Uiso 1 1 calc R U . . .
H30C H -0.204372 0.766280 0.422192 0.103 Uiso 1 1 calc R U . . .
C31 C -0.0509(6) 0.8981(5) 0.2545(3) 0.0521(16) Uani 1 1 d . . . . .
H31A H -0.143156 0.908850 0.255356 0.062 Uiso 1 1 calc R U . . .
H31B H -0.017414 0.889521 0.207426 0.062 Uiso 1 1 calc R U . . .
C32 C -0.0332(10) 1.0041(8) 0.2677(5) 0.117(4) Uani 1 1 d . . . . .
H32A H 0.057882 0.994358 0.265335 0.175 Uiso 1 1 calc R U . . .
H32B H -0.065934 1.012125 0.314503 0.175 Uiso 1 1 calc R U . . .
H32C H -0.080711 1.071397 0.231439 0.175 Uiso 1 1 calc R U . . .
C33 C 0.2066(5) 0.7933(5) 0.1910(2) 0.0364(12) Uani 1 1 d . . . . .
C34 C 0.2511(6) 0.8804(5) 0.1841(3) 0.0498(15) Uani 1 1 d . . . . .
H34A H 0.300183 0.878696 0.221414 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2257(6) 0.9700(5) 0.1239(3) 0.0518(16) Uani 1 1 d . . . . .
H35A H 0.255847 1.029353 0.120392 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1562(5) 0.9714(5) 0.0695(3) 0.0401(13) Uani 1 1 d . . . . .
H36A H 0.140844 1.030978 0.027443 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1087(5) 0.8875(4) 0.0752(2) 0.0346(12) Uani 1 1 d . . . . .
H37A H 0.059031 0.890521 0.037684 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1333(4) 0.7986(4) 0.1355(2) 0.0315(11) Uani 1 1 d . . . . .
C51 C 0.2405(4) 0.5067(4) 0.0680(2) 0.0259(10) Uani 1 1 d . . . . .
C52 C 0.1827(5) 0.4411(4) 0.1220(2) 0.0312(11) Uani 1 1 d . . . . .
H52A H 0.095925 0.464453 0.136441 0.037 Uiso 1 1 calc R U . . .
C53 C 0.2751(5) 0.3392(4) 0.1486(2) 0.0319(11) Uani 1 1 d . . . . .
H53A H 0.264709 0.278308 0.184569 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3920(4) 0.3419(4) 0.1114(2) 0.0278(10) Uani 1 1 d . . . . .
C55 C 0.5110(4) 0.2572(4) 0.1245(2) 0.0265(10) Uani 1 1 d . . . . .
C56 C 0.3738(4) 0.7378(4) -0.0932(2) 0.0265(10) Uani 1 1 d . . . . .
C57 C 0.2509(5) 0.8254(4) -0.1105(2) 0.0309(11) Uani 1 1 d . . . . .
H57A H 0.234152 0.895850 -0.144323 0.037 Uiso 1 1 calc R U . . .
C58 C 0.1634(4) 0.7886(4) -0.0695(2) 0.0297(11) Uani 1 1 d . . . . .
H58A H 0.073598 0.827777 -0.069798 0.036 Uiso 1 1 calc R U . . .
C59 C 0.2320(4) 0.6788(4) -0.0254(2) 0.0255(10) Uani 1 1 d . . . . .
C60 C 0.1768(4) 0.6155(4) 0.0274(2) 0.0253(10) Uani 1 1 d . . . . .
C61 C 0.5177(4) 0.1493(4) 0.1781(2) 0.0301(11) Uani 1 1 d . . . . .
C62 C 0.5182(5) 0.0568(4) 0.1593(3) 0.0347(12) Uani 1 1 d . . . . .
C63 C 0.5267(5) -0.0429(4) 0.2092(3) 0.0432(14) Uani 1 1 d . . . . .
H63A H 0.528068 -0.105630 0.194665 0.052 Uiso 1 1 calc R U . . .
C64 C 0.5329(6) -0.0500(5) 0.2797(3) 0.0519(16) Uani 1 1 d . . . . .
H64A H 0.537714 -0.117727 0.314127 0.062 Uiso 1 1 calc R U . . .
C65 C 0.5324(6) 0.0385(5) 0.3006(3) 0.0486(15) Uani 1 1 d . . . . .
H65A H 0.536303 0.032698 0.349486 0.058 Uiso 1 1 calc R U . . .
C66 C 0.5261(5) 0.1377(4) 0.2511(3) 0.0383(12) Uani 1 1 d . . . . .
C67 C 0.0387(4) 0.6690(4) 0.0419(2) 0.0266(10) Uani 1 1 d . . . . .
C68 C -0.0574(4) 0.6733(4) 0.0000(3) 0.0315(11) Uani 1 1 d . . . . .
H68A H -0.034631 0.637719 -0.037275 0.038 Uiso 1 1 calc R U . . .
C69 C -0.1851(5) 0.7281(4) 0.0116(3) 0.0369(12) Uani 1 1 d . . . . .
H69A H -0.249064 0.729536 -0.017373 0.044 Uiso 1 1 calc R U . . .
C70 C -0.2198(5) 0.7807(4) 0.0652(3) 0.0357(12) Uani 1 1 d . . . . .
H70A H -0.307553 0.819896 0.072368 0.043 Uiso 1 1 calc R U . . .
C71 C -0.1270(5) 0.7767(4) 0.1086(3) 0.0377(12) Uani 1 1 d . . . . .
H71A H -0.150595 0.812118 0.145898 0.045 Uiso 1 1 calc R U . . .
C72 C 0.0005(4) 0.7205(4) 0.0969(2) 0.0282(11) Uani 1 1 d . . . . .


_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 N1 2.037(4) . ?
Zn1 N3 2.040(4) . ?
Zn1 N4 2.043(4) . ?
Zn1 N2 2.055(4) . ?
Zn2 N6 2.036(4) 2_665 ?
Zn2 N6 2.036(4) . ?
Zn2 N5 2.054(4) . ?
Zn2 N5 2.054(4) 2_665 ?
Cl1 C66 1.718(6) . ?
Cl2 C62 1.739(5) . ?
O1 C38 1.369(6) . ?
O1 C72 1.404(6) . ?
N1 C4 1.379(7) . ?
N1 C1 1.382(6) . ?
N2 C6 1.357(7) . ?
N2 C9 1.367(6) . ?
N3 C14 1.364(7) . ?
N3 C11 1.387(7) . ?
N4 C16 1.366(7) . ?
N4 C19 1.383(6) . ?
N5 C51 1.373(6) . ?
N5 C54 1.379(6) . ?
N6 C56 1.370(5) . ?
N6 C59 1.372(6) . ?
C1 C20 1.416(7) . ?
C1 C2 1.454(7) . ?
C2 C3 1.376(7) . ?
C2 C21 1.498(6) . ?
C3 C4 1.440(7) . ?
C3 C23 1.502(8) . ?
C4 C5 1.383(7) . ?
C5 C6 1.384(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.471(7) . ?
C7 C8 1.360(8) . ?
C7 C24 1.476(9) . ?
C8 C9 1.421(8) . ?
C8 C26 1.511(7) . ?
C9 C10 1.405(8) . ?
C10 C11 1.371(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.461(8) . ?
C12 C13 1.370(9) . ?
C12 C27 1.496(7) . ?
C13 C14 1.469(7) . ?
C13 C28 1.472(9) . ?
C14 C15 1.376(8) . ?
C15 C16 1.407(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.429(8) . ?
C17 C18 1.371(7) . ?
C17 C30 1.502(8) . ?
C18 C19 1.471(8) . ?
C18 C31 1.510(7) . ?
C19 C20 1.406(7) . ?
C20 C33 1.508(6) . ?
C21 C22 1.441(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.507(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.511(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.587(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.390(8) . ?
C33 C38 1.401(7) . ?
C34 C35 1.389(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.376(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(6) . ?
C37 H37A 0.9500 . ?
C51 C60 1.396(6) . ?
C51 C52 1.441(6) . ?
C52 C53 1.366(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.448(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.386(6) . ?
C55 C56 1.394(6) 2_665 ?
C55 C61 1.506(6) . ?
C56 C57 1.438(6) . ?
C57 C58 1.355(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.440(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.394(6) . ?
C60 C67 1.488(6) . ?
C61 C62 1.379(7) . ?
C61 C66 1.412(7) . ?
C62 C63 1.389(7) . ?
C63 C64 1.375(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.349(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.386(7) . ?
C65 H65A 0.9500 . ?
C67 C68 1.394(7) . ?
C67 C72 1.395(7) . ?
C68 C69 1.380(7) . ?
C68 H68A 0.9500 . ?
C69 C70 1.378(8) . ?
C69 H69A 0.9500 . ?
C70 C71 1.384(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.382(7) . ?
C71 H71A 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
N1 Zn1 N3 176.62(18) . . ?
N1 Zn1 N4 88.39(16) . . ?
N3 Zn1 N4 91.50(18) . . ?
N1 Zn1 N2 91.11(17) . . ?
N3 Zn1 N2 88.95(18) . . ?
N4 Zn1 N2 179.09(18) . . ?
N6 Zn2 N6 180.0 2_665 . ?
N6 Zn2 N5 89.91(14) 2_665 . ?
N6 Zn2 N5 90.09(14) . . ?
N6 Zn2 N5 90.08(14) 2_665 2_665 ?
N6 Zn2 N5 89.91(14) . 2_665 ?
N5 Zn2 N5 180.0 . 2_665 ?
C38 O1 C72 118.2(3) . . ?
C4 N1 C1 107.0(4) . . ?
C4 N1 Zn1 124.1(3) . . ?
C1 N1 Zn1 128.7(3) . . ?
C6 N2 C9 106.1(4) . . ?
C6 N2 Zn1 125.9(3) . . ?
C9 N2 Zn1 127.9(4) . . ?
C14 N3 C11 106.8(4) . . ?
C14 N3 Zn1 126.2(3) . . ?
C11 N3 Zn1 126.9(4) . . ?
C16 N4 C19 106.5(4) . . ?
C16 N4 Zn1 124.4(3) . . ?
C19 N4 Zn1 128.8(4) . . ?
C51 N5 C54 107.5(4) . . ?
C51 N5 Zn2 125.9(3) . . ?
C54 N5 Zn2 126.3(3) . . ?
C56 N6 C59 106.9(4) . . ?
C56 N6 Zn2 126.6(3) . . ?
C59 N6 Zn2 126.4(3) . . ?
N1 C1 C20 123.4(4) . . ?
N1 C1 C2 108.8(4) . . ?
C20 C1 C2 127.7(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C21 120.5(5) . . ?
C1 C2 C21 131.9(5) . . ?
C2 C3 C4 106.4(5) . . ?
C2 C3 C23 127.6(5) . . ?
C4 C3 C23 125.9(5) . . ?
N1 C4 C5 126.5(5) . . ?
N1 C4 C3 110.2(4) . . ?
C5 C4 C3 123.2(5) . . ?
C4 C5 C6 127.1(6) . . ?
C4 C5 H5A 116.4 . . ?
C6 C5 H5A 116.4 . . ?
N2 C6 C5 125.0(5) . . ?
N2 C6 C7 110.1(5) . . ?
C5 C6 C7 124.9(5) . . ?
C8 C7 C6 105.3(5) . . ?
C8 C7 C24 128.0(5) . . ?
C6 C7 C24 126.5(5) . . ?
C7 C8 C9 107.6(5) . . ?
C7 C8 C26 126.3(6) . . ?
C9 C8 C26 126.0(6) . . ?
N2 C9 C10 123.8(5) . . ?
N2 C9 C8 110.9(5) . . ?
C10 C9 C8 125.2(5) . . ?
C11 C10 C9 126.9(5) . . ?
C11 C10 H10A 116.5 . . ?
C9 C10 H10A 116.5 . . ?
C10 C11 N3 125.3(5) . . ?
C10 C11 C12 125.7(5) . . ?
N3 C11 C12 109.0(5) . . ?
C13 C12 C11 107.9(5) . . ?
C13 C12 C27 126.7(6) . . ?
C11 C12 C27 125.4(6) . . ?
C12 C13 C14 105.4(5) . . ?
C12 C13 C28 128.1(5) . . ?
C14 C13 C28 126.5(6) . . ?
N3 C14 C15 124.4(5) . . ?
N3 C14 C13 110.8(5) . . ?
C15 C14 C13 124.8(6) . . ?
C14 C15 C16 127.9(6) . . ?
C14 C15 H15A 116.1 . . ?
C16 C15 H15A 116.1 . . ?
N4 C16 C15 125.5(5) . . ?
N4 C16 C17 111.1(4) . . ?
C15 C16 C17 123.4(5) . . ?
C18 C17 C16 107.2(5) . . ?
C18 C17 C30 127.7(5) . . ?
C16 C17 C30 125.1(5) . . ?
C17 C18 C19 106.1(5) . . ?
C17 C18 C31 121.8(5) . . ?
C19 C18 C31 131.9(5) . . ?
N4 C19 C20 123.1(5) . . ?
N4 C19 C18 109.1(4) . . ?
C20 C19 C18 127.7(4) . . ?
C19 C20 C1 126.5(4) . . ?
C19 C20 C33 117.3(5) . . ?
C1 C20 C33 115.9(4) . . ?
C22 C21 C2 113.3(5) . . ?
C22 C21 H21A 108.9 . . ?
C2 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 C25 111.8(6) . . ?
C7 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C7 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C28 C29 113.8(7) . . ?
C13 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C13 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C31 C32 110.2(5) . . ?
C18 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C18 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.0(4) . . ?
C34 C33 C20 117.9(4) . . ?
C38 C33 C20 124.2(5) . . ?
C35 C34 C33 121.7(5) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
O1 C38 C37 123.5(4) . . ?
O1 C38 C33 116.1(4) . . ?
C37 C38 C33 120.3(5) . . ?
N5 C51 C60 125.8(4) . . ?
N5 C51 C52 109.0(4) . . ?
C60 C51 C52 125.2(4) . . ?
C53 C52 C51 107.7(4) . . ?
C53 C52 H52A 126.1 . . ?
C51 C52 H52A 126.1 . . ?
C52 C53 C54 106.7(4) . . ?
C52 C53 H53A 126.7 . . ?
C54 C53 H53A 126.7 . . ?
N5 C54 C55 125.1(4) . . ?
N5 C54 C53 109.1(4) . . ?
C55 C54 C53 125.8(4) . . ?
C54 C55 C56 126.4(4) . 2_665 ?
C54 C55 C61 117.3(4) . . ?
C56 C55 C61 116.3(4) 2_665 . ?
N6 C56 C55 125.5(4) . 2_665 ?
N6 C56 C57 109.5(4) . . ?
C55 C56 C57 125.0(4) 2_665 . ?
C58 C57 C56 107.1(4) . . ?
C58 C57 H57A 126.4 . . ?
C56 C57 H57A 126.4 . . ?
C57 C58 C59 107.1(4) . . ?
C57 C58 H58A 126.4 . . ?
C59 C58 H58A 126.4 . . ?
N6 C59 C60 125.9(4) . . ?
N6 C59 C58 109.3(4) . . ?
C60 C59 C58 124.7(4) . . ?
C59 C60 C51 125.4(4) . . ?
C59 C60 C67 117.1(4) . . ?
C51 C60 C67 117.5(4) . . ?
C62 C61 C66 116.5(4) . . ?
C62 C61 C55 122.7(4) . . ?
C66 C61 C55 120.8(5) . . ?
C61 C62 C63 122.1(5) . . ?
C61 C62 Cl2 119.2(4) . . ?
C63 C62 Cl2 118.6(4) . . ?
C64 C63 C62 119.4(5) . . ?
C64 C63 H63A 120.3 . . ?
C62 C63 H63A 120.3 . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C65 C66 C61 121.0(5) . . ?
C65 C66 Cl1 119.9(4) . . ?
C61 C66 Cl1 119.1(4) . . ?
C68 C67 C72 117.3(4) . . ?
C68 C67 C60 121.8(4) . . ?
C72 C67 C60 120.9(4) . . ?
C69 C68 C67 121.3(5) . . ?
C69 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 H70A 119.9 . . ?
C71 C70 H70A 119.9 . . ?
C72 C71 C70 119.2(5) . . ?
C72 C71 H71A 120.4 . . ?
C70 C71 H71A 120.4 . . ?
C71 C72 C67 121.9(4) . . ?
C71 C72 O1 119.1(4) . . ?
C67 C72 O1 118.9(4) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2214045'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H128 Cl4 N16 O2 Zn3'
_chemical_formula_weight         2308.41

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.967(2)
_cell_length_b                   14.683(2)
_cell_length_c                   17.866(3)
_cell_angle_alpha                82.663(4)
_cell_angle_beta                 72.777(4)
_cell_angle_gamma                72.012(4)
_cell_volume                     3087.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1206
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35188
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             22655
_reflns_number_gt                20620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.972

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.066(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22655
_refine_ls_number_parameters     1431
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

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 0.30146(4) 0.47549(4) 0.85762(3) 0.01584(13) Uani 1 1 d . . . . .
Zn2 Zn 0.50131(4) 0.49915(4) 0.48080(3) 0.01353(13) Uani 1 1 d . . . . .
Zn3 Zn 0.69982(4) 0.52947(4) 0.14034(3) 0.01450(13) Uani 1 1 d . . . . .
Cl1 Cl 0.89105(12) 0.43360(12) 0.56746(9) 0.0359(4) Uani 1 1 d . . . . .
Cl2 Cl 0.93066(12) 0.28813(12) 0.29249(9) 0.0347(4) Uani 1 1 d . . . . .
Cl3 Cl 0.08452(12) 0.69879(12) 0.71837(8) 0.0363(4) Uani 1 1 d . . . . .
Cl4 Cl 0.11184(12) 0.58089(12) 0.43575(9) 0.0385(4) Uani 1 1 d . . . . .
O1 O 0.5286(3) 0.1477(3) 0.6729(2) 0.0229(8) Uani 1 1 d . . . . .
O2 O 0.4745(3) 0.8570(3) 0.3310(2) 0.0237(8) Uani 1 1 d . . . . .
N1 N 0.4641(3) 0.3905(3) 0.8551(2) 0.0162(9) Uani 1 1 d . . . . .
N1L N 0.3527(3) 0.5313(3) 0.7392(2) 0.0206(10) Uani 1 1 d . . . . .
H1LA H 0.394098 0.481576 0.707310 0.025 Uiso 1 1 calc R U . . .
H1LB H 0.290311 0.561969 0.722672 0.025 Uiso 1 1 calc R U . . .
N2 N 0.3251(3) 0.5750(3) 0.9205(2) 0.0170(9) Uani 1 1 d . . . . .
N2L N 0.5819(4) 0.4833(3) 0.6548(3) 0.0330(12) Uani 1 1 d . . . . .
H2LC H 0.653812 0.464137 0.653232 0.040 Uiso 1 1 calc R U . . .
H2LD H 0.546902 0.441068 0.653436 0.040 Uiso 1 1 calc R U . . .
N3 N 0.1315(3) 0.5415(3) 0.8956(2) 0.0169(9) Uani 1 1 d . . . . .
N3L N 0.4657(3) 0.5119(3) 0.3667(2) 0.0189(9) Uani 1 1 d . . . . .
H3LA H 0.389459 0.533584 0.376140 0.023 Uiso 1 1 calc R U . . .
H3LB H 0.493245 0.559713 0.338735 0.023 Uiso 1 1 calc R U . . .
N4L N 0.6908(3) 0.4607(3) 0.2575(2) 0.0192(9) Uani 1 1 d . . . . .
H4LA H 0.763770 0.433420 0.258276 0.023 Uiso 1 1 calc R U . . .
H4LB H 0.663320 0.509864 0.290841 0.023 Uiso 1 1 calc R U . . .
N4 N 0.2695(3) 0.3511(3) 0.8381(3) 0.0186(9) Uani 1 1 d . . . . .
N5 N 0.6412(3) 0.5503(3) 0.4484(2) 0.0150(9) Uani 1 1 d . . . . .
N6 N 0.4000(3) 0.6395(3) 0.5000(2) 0.0135(9) Uani 1 1 d . . . . .
N7 N 0.3670(3) 0.4519(3) 0.5484(2) 0.0153(9) Uani 1 1 d . . . . .
N8 N 0.6079(3) 0.3635(3) 0.4977(2) 0.0154(9) Uani 1 1 d . . . . .
N9 N 0.5362(3) 0.6107(3) 0.1518(2) 0.0176(9) Uani 1 1 d . . . . .
N10 N 0.6764(3) 0.4306(3) 0.0784(2) 0.0159(9) Uani 1 1 d . . . . .
N11 N 0.8711(3) 0.4651(3) 0.1009(2) 0.0180(10) Uani 1 1 d . . . . .
N12 N 0.7320(3) 0.6524(3) 0.1641(2) 0.0160(9) Uani 1 1 d . . . . .
C1 C 0.5158(4) 0.3006(4) 0.8262(3) 0.0167(11) Uani 1 1 d . . . . .
C1L C 0.4204(4) 0.5988(4) 0.7319(3) 0.0210(11) Uani 1 1 d . . . . .
H1LC H 0.452129 0.584530 0.778168 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6402(4) 0.2819(4) 0.8084(3) 0.0194(11) Uani 1 1 d . . . . .
C2L C 0.3466(4) 0.7028(4) 0.7379(3) 0.0246(12) Uani 1 1 d . . . . .
H2LA H 0.315299 0.721207 0.692029 0.030 Uiso 1 1 calc R U . . .
H2LB H 0.282795 0.709086 0.785820 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6561(4) 0.3599(4) 0.8320(3) 0.0196(11) Uani 1 1 d . . . . .
C3L C 0.4150(5) 0.7696(4) 0.7406(3) 0.0320(13) Uani 1 1 d . . . . .
H3LC H 0.438142 0.756532 0.789870 0.038 Uiso 1 1 calc R U . . .
H3LD H 0.367770 0.836931 0.739957 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5459(4) 0.4260(4) 0.8628(3) 0.0169(11) Uani 1 1 d . . . . .
C4L C 0.5196(5) 0.7551(5) 0.6704(4) 0.0333(14) Uani 1 1 d . . . . .
H4LC H 0.495875 0.778847 0.621922 0.040 Uiso 1 1 calc R U . . .
H4LD H 0.566964 0.793688 0.676530 0.040 Uiso 1 1 calc R U . . .
C5L C 0.5894(5) 0.6510(4) 0.6617(3) 0.0321(14) Uani 1 1 d . . . . .
H5LA H 0.651406 0.645065 0.612716 0.039 Uiso 1 1 calc R U . . .
H5LB H 0.623463 0.630211 0.706131 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5285(4) 0.5120(4) 0.8981(3) 0.0190(11) Uani 1 1 d . . . . .
H5A H 0.593799 0.524586 0.902842 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4271(4) 0.5801(4) 0.9265(3) 0.0169(11) Uani 1 1 d . . . . .
C6L C 0.5200(4) 0.5860(4) 0.6598(3) 0.0253(13) Uani 1 1 d . . . . .
H6LA H 0.490125 0.605694 0.612779 0.030 Uiso 1 1 calc R U . . .
C7L C 0.5044(4) 0.4313(4) 0.3132(3) 0.0199(11) Uani 1 1 d . . . . .
H7LA H 0.485259 0.455745 0.262648 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4118(4) 0.6683(4) 0.9636(3) 0.0167(11) Uani 1 1 d . . . . .
C8L C 0.4422(5) 0.3566(4) 0.3522(3) 0.0261(12) Uani 1 1 d . . . . .
H8LA H 0.453454 0.338071 0.405068 0.031 Uiso 1 1 calc R U . . .
H8LB H 0.360400 0.385062 0.358295 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2999(4) 0.7151(4) 0.9803(3) 0.0193(11) Uani 1 1 d . . . . .
C9 C 0.2455(4) 0.6574(4) 0.9524(3) 0.0181(11) Uani 1 1 d . . . . .
C9L C 0.4847(5) 0.2675(5) 0.3036(3) 0.0341(14) Uani 1 1 d . . . . .
H9LA H 0.448108 0.218431 0.332397 0.041 Uiso 1 1 calc R U . . .
H9LB H 0.463738 0.284270 0.253504 0.041 Uiso 1 1 calc R U . . .
C10L C 0.6101(5) 0.2268(4) 0.2867(3) 0.0338(14) Uani 1 1 d . . . . .
H10A H 0.635546 0.171166 0.253008 0.041 Uiso 1 1 calc R U . . .
H10B H 0.630400 0.204111 0.336440 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1331(4) 0.6814(4) 0.9555(3) 0.0187(11) Uani 1 1 d . . . . .
H10C H 0.087307 0.740712 0.978197 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0792(4) 0.6291(4) 0.9294(3) 0.0187(11) Uani 1 1 d . . . . .
C11L C 0.6698(5) 0.3009(4) 0.2459(3) 0.0258(13) Uani 1 1 d . . . . .
H11A H 0.652874 0.321405 0.194769 0.031 Uiso 1 1 calc R U . . .
H11B H 0.752276 0.272393 0.235848 0.031 Uiso 1 1 calc R U . . .
C12L C 0.6313(4) 0.3883(3) 0.2970(3) 0.0191(10) Uani 1 1 d . . . . .
H12A H 0.649956 0.366776 0.347993 0.023 Uiso 1 1 calc R U . . .
C12 C -0.0416(4) 0.6551(4) 0.9373(3) 0.0219(12) Uani 1 1 d . . . . .
C13 C -0.0597(4) 0.5817(4) 0.9088(3) 0.0209(12) Uani 1 1 d . . . . .
C14 C 0.0480(4) 0.5112(4) 0.8835(3) 0.0204(12) Uani 1 1 d . . . . .
C15 C 0.0666(4) 0.4223(4) 0.8543(3) 0.0230(12) Uani 1 1 d . . . . .
H15A H 0.003508 0.411811 0.843916 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1661(4) 0.3461(4) 0.8381(3) 0.0210(12) Uani 1 1 d . . . . .
C17 C 0.1694(4) 0.2502(4) 0.8273(3) 0.0235(12) Uani 1 1 d . . . . .
C18 C 0.2771(4) 0.1932(4) 0.8249(3) 0.0224(12) Uani 1 1 d . . . . .
C19 C 0.3416(4) 0.2590(4) 0.8281(3) 0.0175(11) Uani 1 1 d . . . . .
C20 C 0.4586(4) 0.2357(4) 0.8195(3) 0.0172(11) Uani 1 1 d . . . . .
C21 C 0.7356(4) 0.2023(4) 0.7641(3) 0.0236(12) Uani 1 1 d . . . . .
H21A H 0.805512 0.197367 0.778185 0.028 Uiso 1 1 calc R U . . .
H21B H 0.717566 0.140569 0.779049 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7539(6) 0.2218(5) 0.6767(4) 0.0456(18) Uani 1 1 d . . . . .
H22A H 0.809093 0.165988 0.648927 0.068 Uiso 1 1 calc R U . . .
H22B H 0.782157 0.277958 0.660860 0.068 Uiso 1 1 calc R U . . .
H22C H 0.682437 0.233953 0.663680 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7660(4) 0.3783(4) 0.8257(4) 0.0248(13) Uani 1 1 d . . . . .
H23A H 0.825634 0.317293 0.821174 0.037 Uiso 1 1 calc R U . . .
H23B H 0.759674 0.409842 0.872706 0.037 Uiso 1 1 calc R U . . .
H23C H 0.784462 0.419725 0.779253 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5033(4) 0.6994(4) 0.9788(3) 0.0207(11) Uani 1 1 d . . . . .
H24A H 0.568502 0.642492 0.979430 0.025 Uiso 1 1 calc R U . . .
H24B H 0.475616 0.726942 1.031293 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5423(5) 0.7725(5) 0.9186(4) 0.0341(14) Uani 1 1 d . . . . .
H25A H 0.604058 0.787777 0.930493 0.051 Uiso 1 1 calc R U . . .
H25B H 0.479460 0.830891 0.920114 0.051 Uiso 1 1 calc R U . . .
H25C H 0.568540 0.746336 0.866313 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2387(4) 0.8080(4) 1.0206(3) 0.0268(13) Uani 1 1 d . . . . .
H26A H 0.292581 0.832910 1.034059 0.040 Uiso 1 1 calc R U . . .
H26B H 0.182151 0.797292 1.068510 0.040 Uiso 1 1 calc R U . . .
H26C H 0.201344 0.854464 0.985445 0.040 Uiso 1 1 calc R U . . .
C27 C -0.1275(4) 0.7460(4) 0.9695(4) 0.0278(14) Uani 1 1 d . . . . .
H27A H -0.201871 0.735152 0.989481 0.042 Uiso 1 1 calc R U . . .
H27B H -0.129394 0.796384 0.927813 0.042 Uiso 1 1 calc R U . . .
H27C H -0.107212 0.765965 1.012208 0.042 Uiso 1 1 calc R U . . .
C28 C -0.1695(4) 0.5735(5) 0.9032(3) 0.0267(13) Uani 1 1 d . . . . .
H28A H -0.231666 0.609894 0.945361 0.032 Uiso 1 1 calc R U . . .
H28B H -0.169190 0.505447 0.910944 0.032 Uiso 1 1 calc R U . . .
C29 C -0.1902(5) 0.6117(5) 0.8241(4) 0.0407(17) Uani 1 1 d . . . . .
H29A H -0.259866 0.601282 0.821020 0.061 Uiso 1 1 calc R U . . .
H29B H -0.126859 0.578105 0.782154 0.061 Uiso 1 1 calc R U . . .
H29C H -0.197204 0.680499 0.818278 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0719(5) 0.2182(4) 0.8231(4) 0.0335(15) Uani 1 1 d . . . . .
H30A H 0.098964 0.151432 0.807573 0.050 Uiso 1 1 calc R U . . .
H30B H 0.036396 0.258895 0.784377 0.050 Uiso 1 1 calc R U . . .
H30C H 0.016614 0.223389 0.874641 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3075(5) 0.0850(4) 0.8318(4) 0.0307(14) Uani 1 1 d . . . . .
H31A H 0.388714 0.058329 0.805636 0.037 Uiso 1 1 calc R U . . .
H31B H 0.264529 0.062741 0.804053 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2831(7) 0.0469(6) 0.9164(5) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.303717 -0.023237 0.917604 0.096 Uiso 1 1 calc R U . . .
H32B H 0.202601 0.072286 0.942358 0.096 Uiso 1 1 calc R U . . .
H32C H 0.327130 0.067119 0.943735 0.096 Uiso 1 1 calc R U . . .
C33 C 0.5267(4) 0.1351(4) 0.8075(3) 0.0199(11) Uani 1 1 d . . . . .
C34 C 0.5631(4) 0.0792(4) 0.8701(3) 0.0239(12) Uani 1 1 d . . . . .
H34A H 0.539239 0.106006 0.920189 0.029 Uiso 1 1 calc R U . . .
C35 C 0.6322(5) -0.0129(4) 0.8604(4) 0.0303(14) Uani 1 1 d . . . . .
H35A H 0.654101 -0.049586 0.903872 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6699(5) -0.0526(4) 0.7877(4) 0.0339(15) Uani 1 1 d . . . . .
H36A H 0.718841 -0.116010 0.781165 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6369(5) -0.0003(4) 0.7239(3) 0.0285(13) Uani 1 1 d . . . . .
H37A H 0.663846 -0.027205 0.673681 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5639(4) 0.0916(4) 0.7348(3) 0.0195(11) Uani 1 1 d . . . . .
C51 C 0.5747(4) 0.2821(4) 0.5215(3) 0.0166(11) Uani 1 1 d . . . . .
C52 C 0.6728(4) 0.2002(4) 0.5101(3) 0.0216(12) Uani 1 1 d . . . . .
H52A H 0.673347 0.134948 0.520417 0.026 Uiso 1 1 calc R U . . .
C53 C 0.7643(4) 0.2332(4) 0.4818(3) 0.0201(11) Uani 1 1 d . . . . .
H53A H 0.840955 0.195733 0.469253 0.024 Uiso 1 1 calc R U . . .
C54 C 0.7232(4) 0.3357(4) 0.4743(3) 0.0156(11) Uani 1 1 d . . . . .
C55 C 0.7908(4) 0.3977(4) 0.4443(3) 0.0166(11) Uani 1 1 d . . . . .
C56 C 0.7521(4) 0.4978(4) 0.4298(3) 0.0158(11) Uani 1 1 d . . . . .
C57 C 0.8227(4) 0.5587(4) 0.3932(3) 0.0219(12) Uani 1 1 d . . . . .
H57A H 0.902486 0.539432 0.373493 0.026 Uiso 1 1 calc R U . . .
C58 C 0.7540(4) 0.6480(4) 0.3924(3) 0.0220(12) Uani 1 1 d . . . . .
H58A H 0.776591 0.703791 0.371231 0.026 Uiso 1 1 calc R U . . .
C59 C 0.6403(4) 0.6450(4) 0.4290(3) 0.0170(11) Uani 1 1 d . . . . .
C60 C 0.5459(4) 0.7250(4) 0.4450(3) 0.0165(11) Uani 1 1 d . . . . .
C61 C 0.4319(4) 0.7218(4) 0.4800(3) 0.0160(11) Uani 1 1 d . . . . .
C62 C 0.3356(4) 0.8041(4) 0.4991(3) 0.0182(11) Uani 1 1 d . . . . .
H62A H 0.335789 0.869246 0.492364 0.022 Uiso 1 1 calc R U . . .
C63 C 0.2449(4) 0.7713(4) 0.5283(3) 0.0189(11) Uani 1 1 d . . . . .
H63A H 0.168651 0.808957 0.544977 0.023 Uiso 1 1 calc R U . . .
C64 C 0.2852(4) 0.6684(4) 0.5294(3) 0.0156(11) Uani 1 1 d . . . . .
C65 C 0.2179(4) 0.6052(4) 0.5595(3) 0.0156(10) Uani 1 1 d . . . . .
C66 C 0.2569(4) 0.5066(4) 0.5721(3) 0.0179(11) Uani 1 1 d . . . . .
C67 C 0.1873(4) 0.4454(4) 0.6134(3) 0.0214(12) Uani 1 1 d . . . . .
H67A H 0.108014 0.465309 0.635764 0.026 Uiso 1 1 calc R U . . .
C68 C 0.2554(4) 0.3554(4) 0.6145(3) 0.0210(12) Uani 1 1 d . . . . .
H68A H 0.233685 0.300121 0.638373 0.025 Uiso 1 1 calc R U . . .
C69 C 0.3690(4) 0.3592(4) 0.5718(3) 0.0185(11) Uani 1 1 d . . . . .
C70 C 0.4649(4) 0.2781(4) 0.5557(3) 0.0165(11) Uani 1 1 d . . . . .
C71 C 0.4406(4) 0.1834(4) 0.5713(3) 0.0188(11) Uani 1 1 d . . . . .
C72 C 0.3816(5) 0.1590(4) 0.5277(3) 0.0242(12) Uani 1 1 d . . . . .
H72A H 0.359715 0.202456 0.487189 0.029 Uiso 1 1 calc R U . . .
C73 C 0.3531(5) 0.0736(5) 0.5408(3) 0.0316(14) Uani 1 1 d . . . . .
H73A H 0.311426 0.059252 0.510524 0.038 Uiso 1 1 calc R U . . .
C74 C 0.3866(5) 0.0098(4) 0.5988(3) 0.0290(13) Uani 1 1 d . . . . .
H74A H 0.368071 -0.049153 0.607891 0.035 Uiso 1 1 calc R U . . .
C75 C 0.4467(5) 0.0300(4) 0.6441(3) 0.0252(12) Uani 1 1 d . . . . .
H75A H 0.469391 -0.014517 0.683741 0.030 Uiso 1 1 calc R U . . .
C76 C 0.4732(4) 0.1174(4) 0.6301(3) 0.0196(11) Uani 1 1 d . . . . .
C77 C 0.9159(4) 0.3554(4) 0.4312(3) 0.0207(12) Uani 1 1 d . . . . .
C78 C 0.9701(4) 0.3673(4) 0.4841(3) 0.0251(13) Uani 1 1 d . . . . .
C79 C 1.0834(5) 0.3265(5) 0.4774(4) 0.0368(15) Uani 1 1 d . . . . .
H79A H 1.116734 0.335026 0.515735 0.044 Uiso 1 1 calc R U . . .
C80 C 1.1468(5) 0.2721(5) 0.4121(4) 0.0419(17) Uani 1 1 d . . . . .
H80A H 1.225075 0.243025 0.405986 0.050 Uiso 1 1 calc R U . . .
C81 C 1.1008(5) 0.2595(5) 0.3572(4) 0.0395(17) Uani 1 1 d . . . . .
H81A H 1.145715 0.222145 0.313067 0.047 Uiso 1 1 calc R U . . .
C82 C 0.9859(4) 0.3021(5) 0.3663(3) 0.0280(13) Uani 1 1 d . . . . .
C90 C 0.0922(4) 0.6499(4) 0.5750(3) 0.0198(11) Uani 1 1 d . . . . .
C91 C 0.0260(4) 0.6973(4) 0.6424(3) 0.0255(12) Uani 1 1 d . . . . .
C92 C -0.0886(5) 0.7433(5) 0.6536(4) 0.0363(15) Uani 1 1 d . . . . .
H92A H -0.131398 0.777372 0.699800 0.044 Uiso 1 1 calc R U . . .
C93 C -0.1388(5) 0.7388(5) 0.5969(4) 0.0457(18) Uani 1 1 d . . . . .
H93A H -0.216512 0.770785 0.603522 0.055 Uiso 1 1 calc R U . . .
C94 C -0.0771(5) 0.6883(5) 0.5309(4) 0.0394(16) Uani 1 1 d . . . . .
H94A H -0.112409 0.682729 0.492776 0.047 Uiso 1 1 calc R U . . .
C95 C 0.0371(5) 0.6455(4) 0.5204(4) 0.0277(13) Uani 1 1 d . . . . .
C101 C 0.4836(4) 0.7010(4) 0.1816(3) 0.0160(11) Uani 1 1 d . . . . .
C102 C 0.3614(4) 0.7197(4) 0.1995(3) 0.0199(11) Uani 1 1 d . . . . .
C103 C 0.3441(4) 0.6417(4) 0.1763(3) 0.0185(11) Uani 1 1 d . . . . .
C104 C 0.4527(4) 0.5753(4) 0.1450(3) 0.0166(11) Uani 1 1 d . . . . .
C105 C 0.4722(4) 0.4905(4) 0.1090(3) 0.0150(10) Uani 1 1 d . . . . .
H10D H 0.406848 0.476665 0.105586 0.018 Uiso 1 1 calc R U . . .
C106 C 0.5733(4) 0.4240(4) 0.0776(3) 0.0171(11) Uani 1 1 d . . . . .
C107 C 0.5892(4) 0.3352(4) 0.0416(3) 0.0183(11) Uani 1 1 d . . . . .
C108 C 0.7003(4) 0.2903(4) 0.0218(3) 0.0190(11) Uani 1 1 d . . . . .
C109 C 0.7537(4) 0.3496(4) 0.0459(3) 0.0165(11) Uani 1 1 d . . . . .
C110 C 0.8700(4) 0.3255(4) 0.0410(3) 0.0185(11) Uani 1 1 d . . . . .
H11C H 0.916193 0.266782 0.017593 0.022 Uiso 1 1 calc R U . . .
C111 C 0.9232(4) 0.3787(4) 0.0668(3) 0.0169(11) Uani 1 1 d . . . . .
C112 C 1.0435(4) 0.3503(4) 0.0609(3) 0.0216(12) Uani 1 1 d . . . . .
C113 C 1.0622(4) 0.4235(4) 0.0897(3) 0.0231(12) Uani 1 1 d . . . . .
C114 C 0.9537(4) 0.4950(4) 0.1153(3) 0.0185(11) Uani 1 1 d . . . . .
C115 C 0.9363(4) 0.5831(4) 0.1450(3) 0.0221(12) Uani 1 1 d . . . . .
H11D H 0.999951 0.594384 0.153772 0.027 Uiso 1 1 calc R U . . .
C116 C 0.8365(4) 0.6561(4) 0.1631(3) 0.0211(12) Uani 1 1 d . . . . .
C117 C 0.8306(4) 0.7547(4) 0.1744(3) 0.0240(12) Uani 1 1 d . . . . .
C118 C 0.7247(4) 0.8093(4) 0.1777(3) 0.0228(12) Uani 1 1 d . . . . .
C119 C 0.6611(4) 0.7435(4) 0.1753(3) 0.0189(11) Uani 1 1 d . . . . .
C120 C 0.5432(4) 0.7660(4) 0.1865(3) 0.0161(11) Uani 1 1 d . . . . .
C121 C 0.2682(4) 0.7977(4) 0.2447(3) 0.0247(13) Uani 1 1 d . . . . .
H12B H 0.197082 0.801349 0.232861 0.030 Uiso 1 1 calc R U . . .
H12C H 0.284799 0.859776 0.228135 0.030 Uiso 1 1 calc R U . . .
C122 C 0.2529(6) 0.7805(5) 0.3337(4) 0.0447(18) Uani 1 1 d . . . . .
H12D H 0.187077 0.829789 0.361718 0.067 Uiso 1 1 calc R U . . .
H12E H 0.320264 0.783635 0.346370 0.067 Uiso 1 1 calc R U . . .
H12F H 0.241622 0.717114 0.349750 0.067 Uiso 1 1 calc R U . . .
C123 C 0.2337(4) 0.6230(4) 0.1829(4) 0.0267(13) Uani 1 1 d . . . . .
H12G H 0.171226 0.677263 0.207010 0.040 Uiso 1 1 calc R U . . .
H12H H 0.229082 0.564529 0.215344 0.040 Uiso 1 1 calc R U . . .
H12I H 0.229096 0.614883 0.130438 0.040 Uiso 1 1 calc R U . . .
C124 C 0.4970(4) 0.3017(4) 0.0287(3) 0.0232(12) Uani 1 1 d . . . . .
H12J H 0.522871 0.275838 -0.024398 0.028 Uiso 1 1 calc R U . . .
H12K H 0.430186 0.357709 0.030125 0.028 Uiso 1 1 calc R U . . .
C125 C 0.4615(5) 0.2253(5) 0.0883(4) 0.0356(15) Uani 1 1 d . . . . .
H12L H 0.399019 0.210074 0.077410 0.053 Uiso 1 1 calc R U . . .
H12M H 0.437326 0.249420 0.141224 0.053 Uiso 1 1 calc R U . . .
H12N H 0.525399 0.167390 0.084421 0.053 Uiso 1 1 calc R U . . .
C126 C 0.7601(5) 0.1960(4) -0.0176(3) 0.0263(13) Uani 1 1 d . . . . .
H12O H 0.710381 0.179757 -0.042381 0.039 Uiso 1 1 calc R U . . .
H12P H 0.780184 0.145694 0.021560 0.039 Uiso 1 1 calc R U . . .
H12Q H 0.828729 0.201374 -0.057625 0.039 Uiso 1 1 calc R U . . .
C127 C 1.1274(4) 0.2576(4) 0.0299(3) 0.0285(14) Uani 1 1 d . . . . .
H12R H 1.199035 0.269587 0.000076 0.043 Uiso 1 1 calc R U . . .
H12S H 1.098549 0.230749 -0.004374 0.043 Uiso 1 1 calc R U . . .
H12T H 1.139429 0.212169 0.073861 0.043 Uiso 1 1 calc R U . . .
C128 C 1.1721(4) 0.4284(5) 0.0976(4) 0.0266(13) Uani 1 1 d . . . . .
H12U H 1.174129 0.495893 0.090596 0.032 Uiso 1 1 calc R U . . .
H12V H 1.234597 0.391338 0.055978 0.032 Uiso 1 1 calc R U . . .
C129 C 1.1889(5) 0.3882(6) 0.1780(4) 0.0435(18) Uani 1 1 d . . . . .
H12W H 1.262163 0.390857 0.181043 0.065 Uiso 1 1 calc R U . . .
H12X H 1.186304 0.321611 0.185274 0.065 Uiso 1 1 calc R U . . .
H12Y H 1.128875 0.426580 0.219260 0.065 Uiso 1 1 calc R U . . .
C130 C 0.9304(5) 0.7857(5) 0.1766(4) 0.0349(15) Uani 1 1 d . . . . .
H13A H 0.913146 0.855491 0.169116 0.052 Uiso 1 1 calc R U . . .
H13B H 0.996282 0.755355 0.134713 0.052 Uiso 1 1 calc R U . . .
H13C H 0.946470 0.766220 0.227511 0.052 Uiso 1 1 calc R U . . .
C131 C 0.6926(5) 0.9177(4) 0.1721(4) 0.0330(15) Uani 1 1 d . . . . .
H13D H 0.611791 0.943595 0.199615 0.040 Uiso 1 1 calc R U . . .
H13E H 0.736820 0.940105 0.198641 0.040 Uiso 1 1 calc R U . . .
C132 C 0.7134(6) 0.9555(5) 0.0886(5) 0.058(2) Uani 1 1 d . . . . .
H13F H 0.693452 1.025574 0.087345 0.087 Uiso 1 1 calc R U . . .
H13G H 0.667182 0.935789 0.062745 0.087 Uiso 1 1 calc R U . . .
H13H H 0.793230 0.929675 0.061052 0.087 Uiso 1 1 calc R U . . .
C133 C 0.4729(4) 0.8693(4) 0.1982(3) 0.0178(11) Uani 1 1 d . . . . .
C134 C 0.4357(5) 0.9218(4) 0.1359(3) 0.0252(12) Uani 1 1 d . . . . .
H13I H 0.459466 0.893537 0.086411 0.030 Uiso 1 1 calc R U . . .
C135 C 0.3648(5) 1.0142(5) 0.1446(4) 0.0339(15) Uani 1 1 d . . . . .
H13J H 0.341648 1.050120 0.101303 0.041 Uiso 1 1 calc R U . . .
C136 C 0.3282(5) 1.0537(5) 0.2178(4) 0.0387(16) Uani 1 1 d . . . . .
H13K H 0.277057 1.116210 0.224879 0.046 Uiso 1 1 calc R U . . .
C137 C 0.3648(5) 1.0035(4) 0.2807(3) 0.0282(13) Uani 1 1 d . . . . .
H13L H 0.339304 1.031135 0.330552 0.034 Uiso 1 1 calc R U . . .
C138 C 0.4393(4) 0.9123(4) 0.2695(3) 0.0220(12) Uani 1 1 d . . . . .
C151 C 0.5317(4) 0.8868(4) 0.3732(3) 0.0209(12) Uani 1 1 d . . . . .
C152 C 0.5564(5) 0.9743(4) 0.3603(3) 0.0303(14) Uani 1 1 d . . . . .
H15B H 0.531894 1.019107 0.321400 0.036 Uiso 1 1 calc R U . . .
C153 C 0.6164(5) 0.9958(4) 0.4041(4) 0.0330(14) Uani 1 1 d . . . . .
H15C H 0.632443 1.055784 0.395281 0.040 Uiso 1 1 calc R U . . .
C154 C 0.6536(5) 0.9318(4) 0.4605(3) 0.0295(13) Uani 1 1 d . . . . .
H15D H 0.695843 0.946740 0.490072 0.035 Uiso 1 1 calc R U . . .
C155 C 0.6284(4) 0.8454(4) 0.4732(3) 0.0231(12) Uani 1 1 d . . . . .
H15E H 0.653664 0.800810 0.512016 0.028 Uiso 1 1 calc R U . . .
C156 C 0.5663(4) 0.8219(4) 0.4302(3) 0.0195(11) Uani 1 1 d . . . . .


_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 N3 2.055(4) . ?
Zn1 N1 2.083(4) . ?
Zn1 N4 2.084(4) . ?
Zn1 N2 2.095(4) . ?
Zn1 N1L 2.156(4) . ?
Zn2 N7 2.064(4) . ?
Zn2 N5 2.074(4) . ?
Zn2 N6 2.082(4) . ?
Zn2 N8 2.088(4) . ?
Zn2 N3L 2.193(4) . ?
Zn3 N9 2.051(4) . ?
Zn3 N11 2.066(4) . ?
Zn3 N10 2.075(4) . ?
Zn3 N12 2.092(4) . ?
Zn3 N4L 2.191(4) . ?
Cl1 C78 1.752(6) . ?
Cl2 C82 1.737(6) . ?
Cl3 C91 1.745(6) . ?
Cl4 C95 1.748(6) . ?
O1 C76 1.382(6) . ?
O1 C38 1.393(6) . ?
O2 C138 1.384(6) . ?
O2 C151 1.388(6) . ?
N1 C4 1.364(6) . ?
N1 C1 1.370(6) . ?
N1L C1L 1.486(6) . ?
N1L H1LA 0.9100 . ?
N1L H1LB 0.9100 . ?
N2 C9 1.382(6) . ?
N2 C6 1.383(6) . ?
N2L C6L 1.473(7) . ?
N2L H2LC 0.8800 . ?
N2L H2LD 0.8800 . ?
N3 C14 1.370(6) . ?
N3 C11 1.376(7) . ?
N3L C7L 1.485(6) . ?
N3L H3LA 0.9100 . ?
N3L H3LB 0.9100 . ?
N4L C12L 1.489(6) . ?
N4L H4LA 0.9100 . ?
N4L H4LB 0.9100 . ?
N4 C16 1.366(6) . ?
N4 C19 1.385(7) . ?
N5 C56 1.367(6) . ?
N5 C59 1.386(7) . ?
N6 C61 1.368(7) . ?
N6 C64 1.370(6) . ?
N7 C69 1.367(7) . ?
N7 C66 1.372(6) . ?
N8 C54 1.369(6) . ?
N8 C51 1.369(7) . ?
N9 C104 1.379(6) . ?
N9 C101 1.383(7) . ?
N10 C109 1.360(6) . ?
N10 C106 1.375(6) . ?
N11 C111 1.364(7) . ?
N11 C114 1.374(6) . ?
N12 C116 1.368(6) . ?
N12 C119 1.370(7) . ?
C1 C20 1.411(7) . ?
C1 C2 1.492(7) . ?
C1L C6L 1.513(7) . ?
C1L C2L 1.529(7) . ?
C1L H1LC 1.0000 . ?
C2 C3 1.361(8) . ?
C2 C21 1.512(7) . ?
C2L C3L 1.525(8) . ?
C2L H2LA 0.9900 . ?
C2L H2LB 0.9900 . ?
C3 C4 1.449(7) . ?
C3 C23 1.501(7) . ?
C3L C4L 1.531(8) . ?
C3L H3LC 0.9900 . ?
C3L H3LD 0.9900 . ?
C4 C5 1.410(7) . ?
C4L C5L 1.518(8) . ?
C4L H4LC 0.9900 . ?
C4L H4LD 0.9900 . ?
C5L C6L 1.510(8) . ?
C5L H5LA 0.9900 . ?
C5L H5LB 0.9900 . ?
C5 C6 1.381(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.462(7) . ?
C6L H6LA 1.0000 . ?
C7L C12L 1.521(7) . ?
C7L C8L 1.536(7) . ?
C7L H7LA 1.0000 . ?
C7 C8 1.359(7) . ?
C7 C24 1.499(7) . ?
C8L C9L 1.527(8) . ?
C8L H8LA 0.9900 . ?
C8L H8LB 0.9900 . ?
C8 C9 1.465(7) . ?
C8 C26 1.501(7) . ?
C9 C10 1.375(7) . ?
C9L C10L 1.500(9) . ?
C9L H9LA 0.9900 . ?
C9L H9LB 0.9900 . ?
C10L C11L 1.516(8) . ?
C10L H10A 0.9900 . ?
C10L H10B 0.9900 . ?
C10 C11 1.384(7) . ?
C10 H10C 0.9500 . ?
C11 C12 1.461(7) . ?
C11L C12L 1.537(7) . ?
C11L H11A 0.9900 . ?
C11L H11B 0.9900 . ?
C12L H12A 1.0000 . ?
C12 C13 1.358(8) . ?
C12 C27 1.501(8) . ?
C13 C14 1.442(7) . ?
C13 C28 1.498(7) . ?
C14 C15 1.393(8) . ?
C15 C16 1.403(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.431(8) . ?
C17 C18 1.379(7) . ?
C17 C30 1.503(7) . ?
C18 C19 1.476(7) . ?
C18 C31 1.512(8) . ?
C19 C20 1.413(7) . ?
C20 C33 1.473(7) . ?
C21 C22 1.511(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.520(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.407(7) . ?
C33 C34 1.410(8) . ?
C34 C35 1.372(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.390(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(8) . ?
C37 H37A 0.9500 . ?
C51 C70 1.390(7) . ?
C51 C52 1.439(7) . ?
C52 C53 1.355(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.437(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.405(7) . ?
C55 C56 1.416(7) . ?
C55 C77 1.503(7) . ?
C56 C57 1.439(7) . ?
C57 C58 1.339(8) . ?
C57 H57A 0.9500 . ?
C58 C59 1.438(7) . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(7) . ?
C60 C61 1.437(7) . ?
C60 C156 1.502(7) . ?
C61 C62 1.434(7) . ?
C62 C63 1.345(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.437(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.416(7) . ?
C65 C66 1.391(7) . ?
C65 C90 1.511(7) . ?
C66 C67 1.451(7) . ?
C67 C68 1.345(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.459(7) . ?
C68 H68A 0.9500 . ?
C69 C70 1.416(7) . ?
C70 C71 1.494(7) . ?
C71 C72 1.383(7) . ?
C71 C76 1.404(8) . ?
C72 C73 1.387(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.380(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.388(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.403(8) . ?
C75 H75A 0.9500 . ?
C77 C78 1.388(8) . ?
C77 C82 1.397(7) . ?
C78 C79 1.379(7) . ?
C79 C80 1.393(9) . ?
C79 H79A 0.9500 . ?
C80 C81 1.347(9) . ?
C80 H80A 0.9500 . ?
C81 C82 1.394(8) . ?
C81 H81A 0.9500 . ?
C90 C91 1.381(7) . ?
C90 C95 1.387(8) . ?
C91 C92 1.393(8) . ?
C92 C93 1.374(9) . ?
C92 H92A 0.9500 . ?
C93 C94 1.371(9) . ?
C93 H93A 0.9500 . ?
C94 C95 1.383(8) . ?
C94 H94A 0.9500 . ?
C101 C120 1.427(7) . ?
C101 C102 1.464(7) . ?
C102 C103 1.367(8) . ?
C102 C121 1.492(7) . ?
C103 C104 1.439(7) . ?
C103 C123 1.508(7) . ?
C104 C105 1.393(7) . ?
C105 C106 1.379(7) . ?
C105 H10D 0.9500 . ?
C106 C107 1.458(7) . ?
C107 C108 1.345(7) . ?
C107 C124 1.510(7) . ?
C108 C109 1.438(7) . ?
C108 C126 1.508(7) . ?
C109 C110 1.418(7) . ?
C110 C111 1.382(7) . ?
C110 H11C 0.9500 . ?
C111 C112 1.459(7) . ?
C112 C113 1.361(8) . ?
C112 C127 1.505(7) . ?
C113 C114 1.455(7) . ?
C113 C128 1.498(7) . ?
C114 C115 1.389(8) . ?
C115 C116 1.383(7) . ?
C115 H11D 0.9500 . ?
C116 C117 1.462(8) . ?
C117 C118 1.348(7) . ?
C117 C130 1.510(7) . ?
C118 C119 1.461(7) . ?
C118 C131 1.514(8) . ?
C119 C120 1.418(7) . ?
C120 C133 1.512(7) . ?
C121 C122 1.541(9) . ?
C121 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 C125 1.525(8) . ?
C124 H12J 0.9900 . ?
C124 H12K 0.9900 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C128 C129 1.533(9) . ?
C128 H12U 0.9900 . ?
C128 H12V 0.9900 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C129 H12Y 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.500(10) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C138 1.385(7) . ?
C133 C134 1.390(8) . ?
C134 C135 1.382(8) . ?
C134 H13I 0.9500 . ?
C135 C136 1.388(9) . ?
C135 H13J 0.9500 . ?
C136 C137 1.385(8) . ?
C136 H13K 0.9500 . ?
C137 C138 1.387(8) . ?
C137 H13L 0.9500 . ?
C151 C156 1.380(8) . ?
C151 C152 1.394(8) . ?
C152 C153 1.374(8) . ?
C152 H15B 0.9500 . ?
C153 C154 1.378(9) . ?
C153 H15C 0.9500 . ?
C154 C155 1.381(8) . ?
C154 H15D 0.9500 . ?
C155 C156 1.401(7) . ?
C155 H15E 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
N3 Zn1 N1 161.90(17) . . ?
N3 Zn1 N4 90.45(17) . . ?
N1 Zn1 N4 86.74(16) . . ?
N3 Zn1 N2 87.39(16) . . ?
N1 Zn1 N2 88.50(16) . . ?
N4 Zn1 N2 157.79(17) . . ?
N3 Zn1 N1L 104.95(16) . . ?
N1 Zn1 N1L 93.13(16) . . ?
N4 Zn1 N1L 101.10(16) . . ?
N2 Zn1 N1L 100.81(17) . . ?
N7 Zn2 N5 161.50(17) . . ?
N7 Zn2 N6 88.84(16) . . ?
N5 Zn2 N6 88.60(16) . . ?
N7 Zn2 N8 88.43(16) . . ?
N5 Zn2 N8 88.10(16) . . ?
N6 Zn2 N8 161.15(17) . . ?
N7 Zn2 N3L 98.81(15) . . ?
N5 Zn2 N3L 99.41(15) . . ?
N6 Zn2 N3L 88.22(15) . . ?
N8 Zn2 N3L 110.62(15) . . ?
N9 Zn3 N11 165.39(17) . . ?
N9 Zn3 N10 90.07(16) . . ?
N11 Zn3 N10 87.73(16) . . ?
N9 Zn3 N12 87.39(16) . . ?
N11 Zn3 N12 89.77(16) . . ?
N10 Zn3 N12 160.08(16) . . ?
N9 Zn3 N4L 102.03(16) . . ?
N11 Zn3 N4L 92.52(16) . . ?
N10 Zn3 N4L 103.52(17) . . ?
N12 Zn3 N4L 96.34(16) . . ?
C76 O1 C38 121.6(4) . . ?
C138 O2 C151 121.9(4) . . ?
C4 N1 C1 107.6(4) . . ?
C4 N1 Zn1 123.2(3) . . ?
C1 N1 Zn1 127.1(3) . . ?
C1L N1L Zn1 112.8(3) . . ?
C1L N1L H1LA 109.0 . . ?
Zn1 N1L H1LA 109.0 . . ?
C1L N1L H1LB 109.0 . . ?
Zn1 N1L H1LB 109.0 . . ?
H1LA N1L H1LB 107.8 . . ?
C9 N2 C6 106.1(4) . . ?
C9 N2 Zn1 126.7(3) . . ?
C6 N2 Zn1 126.4(3) . . ?
C6L N2L H2LC 120.0 . . ?
C6L N2L H2LD 120.0 . . ?
H2LC N2L H2LD 120.0 . . ?
C14 N3 C11 106.2(4) . . ?
C14 N3 Zn1 125.7(4) . . ?
C11 N3 Zn1 127.7(3) . . ?
C7L N3L Zn2 123.7(3) . . ?
C7L N3L H3LA 106.4 . . ?
Zn2 N3L H3LA 106.4 . . ?
C7L N3L H3LB 106.4 . . ?
Zn2 N3L H3LB 106.4 . . ?
H3LA N3L H3LB 106.5 . . ?
C12L N4L Zn3 128.7(3) . . ?
C12L N4L H4LA 105.1 . . ?
Zn3 N4L H4LA 105.1 . . ?
C12L N4L H4LB 105.1 . . ?
Zn3 N4L H4LB 105.1 . . ?
H4LA N4L H4LB 105.9 . . ?
C16 N4 C19 106.6(4) . . ?
C16 N4 Zn1 124.1(4) . . ?
C19 N4 Zn1 129.1(3) . . ?
C56 N5 C59 106.1(4) . . ?
C56 N5 Zn2 127.4(3) . . ?
C59 N5 Zn2 125.7(3) . . ?
C61 N6 C64 105.8(4) . . ?
C61 N6 Zn2 127.6(3) . . ?
C64 N6 Zn2 126.4(3) . . ?
C69 N7 C66 107.1(4) . . ?
C69 N7 Zn2 126.5(3) . . ?
C66 N7 Zn2 126.2(4) . . ?
C54 N8 C51 107.0(4) . . ?
C54 N8 Zn2 126.8(3) . . ?
C51 N8 Zn2 125.3(3) . . ?
C104 N9 C101 106.8(4) . . ?
C104 N9 Zn3 123.8(4) . . ?
C101 N9 Zn3 128.3(3) . . ?
C109 N10 C106 106.1(4) . . ?
C109 N10 Zn3 127.7(3) . . ?
C106 N10 Zn3 124.8(3) . . ?
C111 N11 C114 106.6(4) . . ?
C111 N11 Zn3 127.3(3) . . ?
C114 N11 Zn3 125.5(3) . . ?
C116 N12 C119 107.0(4) . . ?
C116 N12 Zn3 123.7(3) . . ?
C119 N12 Zn3 129.0(3) . . ?
N1 C1 C20 124.7(5) . . ?
N1 C1 C2 108.7(4) . . ?
C20 C1 C2 126.5(5) . . ?
N1L C1L C6L 114.0(4) . . ?
N1L C1L C2L 111.5(4) . . ?
C6L C1L C2L 111.4(4) . . ?
N1L C1L H1LC 106.5 . . ?
C6L C1L H1LC 106.5 . . ?
C2L C1L H1LC 106.5 . . ?
C3 C2 C1 105.9(4) . . ?
C3 C2 C21 123.2(5) . . ?
C1 C2 C21 130.4(5) . . ?
C3L C2L C1L 110.5(4) . . ?
C3L C2L H2LA 109.5 . . ?
C1L C2L H2LA 109.5 . . ?
C3L C2L H2LB 109.5 . . ?
C1L C2L H2LB 109.5 . . ?
H2LA C2L H2LB 108.1 . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 C23 127.6(5) . . ?
C4 C3 C23 124.9(5) . . ?
C2L C3L C4L 110.5(5) . . ?
C2L C3L H3LC 109.5 . . ?
C4L C3L H3LC 109.5 . . ?
C2L C3L H3LD 109.5 . . ?
C4L C3L H3LD 109.5 . . ?
H3LC C3L H3LD 108.1 . . ?
N1 C4 C5 126.2(5) . . ?
N1 C4 C3 110.1(4) . . ?
C5 C4 C3 123.7(5) . . ?
C5L C4L C3L 112.7(5) . . ?
C5L C4L H4LC 109.0 . . ?
C3L C4L H4LC 109.0 . . ?
C5L C4L H4LD 109.0 . . ?
C3L C4L H4LD 109.0 . . ?
H4LC C4L H4LD 107.8 . . ?
C6L C5L C4L 112.2(5) . . ?
C6L C5L H5LA 109.2 . . ?
C4L C5L H5LA 109.2 . . ?
C6L C5L H5LB 109.2 . . ?
C4L C5L H5LB 109.2 . . ?
H5LA C5L H5LB 107.9 . . ?
C6 C5 C4 127.3(5) . . ?
C6 C5 H5A 116.3 . . ?
C4 C5 H5A 116.3 . . ?
C5 C6 N2 123.5(5) . . ?
C5 C6 C7 125.9(5) . . ?
N2 C6 C7 110.5(4) . . ?
N2L C6L C5L 114.9(5) . . ?
N2L C6L C1L 108.2(4) . . ?
C5L C6L C1L 109.9(5) . . ?
N2L C6L H6LA 107.9 . . ?
C5L C6L H6LA 107.9 . . ?
C1L C6L H6LA 107.9 . . ?
N3L C7L C12L 109.7(4) . . ?
N3L C7L C8L 108.3(4) . . ?
C12L C7L C8L 111.2(4) . . ?
N3L C7L H7LA 109.2 . . ?
C12L C7L H7LA 109.2 . . ?
C8L C7L H7LA 109.2 . . ?
C8 C7 C6 106.3(4) . . ?
C8 C7 C24 127.8(5) . . ?
C6 C7 C24 125.9(4) . . ?
C9L C8L C7L 111.3(4) . . ?
C9L C8L H8LA 109.4 . . ?
C7L C8L H8LA 109.4 . . ?
C9L C8L H8LB 109.4 . . ?
C7L C8L H8LB 109.4 . . ?
H8LA C8L H8LB 108.0 . . ?
C7 C8 C9 107.5(4) . . ?
C7 C8 C26 128.2(5) . . ?
C9 C8 C26 124.4(5) . . ?
C10 C9 N2 124.5(5) . . ?
C10 C9 C8 125.9(5) . . ?
N2 C9 C8 109.6(4) . . ?
C10L C9L C8L 111.2(5) . . ?
C10L C9L H9LA 109.4 . . ?
C8L C9L H9LA 109.4 . . ?
C10L C9L H9LB 109.4 . . ?
C8L C9L H9LB 109.4 . . ?
H9LA C9L H9LB 108.0 . . ?
C9L C10L C11L 111.3(5) . . ?
C9L C10L H10A 109.4 . . ?
C11L C10L H10A 109.4 . . ?
C9L C10L H10B 109.4 . . ?
C11L C10L H10B 109.4 . . ?
H10A C10L H10B 108.0 . . ?
C9 C10 C11 127.4(5) . . ?
C9 C10 H10C 116.3 . . ?
C11 C10 H10C 116.3 . . ?
N3 C11 C10 124.5(5) . . ?
N3 C11 C12 109.8(4) . . ?
C10 C11 C12 125.6(5) . . ?
C10L C11L C12L 110.3(4) . . ?
C10L C11L H11A 109.6 . . ?
C12L C11L H11A 109.6 . . ?
C10L C11L H11B 109.6 . . ?
C12L C11L H11B 109.6 . . ?
H11A C11L H11B 108.1 . . ?
N4L C12L C7L 110.7(4) . . ?
N4L C12L C11L 110.4(4) . . ?
C7L C12L C11L 109.5(4) . . ?
N4L C12L H12A 108.7 . . ?
C7L C12L H12A 108.7 . . ?
C11L C12L H12A 108.7 . . ?
C13 C12 C11 106.4(5) . . ?
C13 C12 C27 127.3(5) . . ?
C11 C12 C27 126.3(5) . . ?
C12 C13 C14 107.1(5) . . ?
C12 C13 C28 127.6(5) . . ?
C14 C13 C28 125.3(5) . . ?
N3 C14 C15 123.5(5) . . ?
N3 C14 C13 110.5(5) . . ?
C15 C14 C13 125.9(5) . . ?
C14 C15 C16 128.7(5) . . ?
C14 C15 H15A 115.7 . . ?
C16 C15 H15A 115.7 . . ?
N4 C16 C15 124.9(5) . . ?
N4 C16 C17 111.2(5) . . ?
C15 C16 C17 123.6(5) . . ?
C18 C17 C16 107.0(5) . . ?
C18 C17 C30 127.1(5) . . ?
C16 C17 C30 125.9(5) . . ?
C17 C18 C19 105.9(5) . . ?
C17 C18 C31 122.8(5) . . ?
C19 C18 C31 130.5(5) . . ?
N4 C19 C20 123.7(5) . . ?
N4 C19 C18 109.0(4) . . ?
C20 C19 C18 127.2(5) . . ?
C1 C20 C19 125.0(5) . . ?
C1 C20 C33 116.3(4) . . ?
C19 C20 C33 118.5(5) . . ?
C22 C21 C2 110.4(5) . . ?
C22 C21 H21A 109.6 . . ?
C2 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C2 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 C25 113.4(5) . . ?
C7 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C7 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C28 C29 111.5(5) . . ?
C13 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C13 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C31 C32 112.7(5) . . ?
C18 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C18 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 116.8(5) . . ?
C38 C33 C20 123.6(5) . . ?
C34 C33 C20 119.5(5) . . ?
C35 C34 C33 121.6(5) . . ?
C35 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 120.5(6) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
C37 C38 O1 121.6(5) . . ?
C37 C38 C33 121.9(5) . . ?
O1 C38 C33 116.5(5) . . ?
N8 C51 C70 126.1(5) . . ?
N8 C51 C52 109.2(4) . . ?
C70 C51 C52 124.6(5) . . ?
C53 C52 C51 107.3(5) . . ?
C53 C52 H52A 126.3 . . ?
C51 C52 H52A 126.3 . . ?
C52 C53 C54 106.9(4) . . ?
C52 C53 H53A 126.6 . . ?
C54 C53 H53A 126.6 . . ?
N8 C54 C55 125.2(5) . . ?
N8 C54 C53 109.6(4) . . ?
C55 C54 C53 125.2(5) . . ?
C54 C55 C56 126.1(4) . . ?
C54 C55 C77 117.3(5) . . ?
C56 C55 C77 116.4(5) . . ?
N5 C56 C55 124.5(5) . . ?
N5 C56 C57 110.2(5) . . ?
C55 C56 C57 125.3(4) . . ?
C58 C57 C56 106.5(5) . . ?
C58 C57 H57A 126.7 . . ?
C56 C57 H57A 126.7 . . ?
C57 C58 C59 108.3(5) . . ?
C57 C58 H58A 125.9 . . ?
C59 C58 H58A 125.9 . . ?
N5 C59 C60 126.2(5) . . ?
N5 C59 C58 108.6(4) . . ?
C60 C59 C58 125.1(5) . . ?
C59 C60 C61 125.1(5) . . ?
C59 C60 C156 117.3(4) . . ?
C61 C60 C156 117.5(4) . . ?
N6 C61 C62 110.3(4) . . ?
N6 C61 C60 124.7(4) . . ?
C62 C61 C60 125.1(5) . . ?
C63 C62 C61 106.9(5) . . ?
C63 C62 H62A 126.6 . . ?
C61 C62 H62A 126.6 . . ?
C62 C63 C64 107.0(4) . . ?
C62 C63 H63A 126.5 . . ?
C64 C63 H63A 126.5 . . ?
N6 C64 C65 124.3(5) . . ?
N6 C64 C63 110.0(5) . . ?
C65 C64 C63 125.6(5) . . ?
C66 C65 C64 126.2(5) . . ?
C66 C65 C90 117.8(5) . . ?
C64 C65 C90 115.8(5) . . ?
N7 C66 C65 125.7(5) . . ?
N7 C66 C67 109.2(5) . . ?
C65 C66 C67 125.1(5) . . ?
C68 C67 C66 107.5(5) . . ?
C68 C67 H67A 126.2 . . ?
C66 C67 H67A 126.2 . . ?
C67 C68 C69 106.8(5) . . ?
C67 C68 H68A 126.6 . . ?
C69 C68 H68A 126.6 . . ?
N7 C69 C70 126.0(4) . . ?
N7 C69 C68 109.4(5) . . ?
C70 C69 C68 124.6(5) . . ?
C51 C70 C69 124.7(5) . . ?
C51 C70 C71 119.8(5) . . ?
C69 C70 C71 115.3(4) . . ?
C72 C71 C76 117.7(5) . . ?
C72 C71 C70 119.6(5) . . ?
C76 C71 C70 122.8(5) . . ?
C71 C72 C73 122.5(6) . . ?
C71 C72 H72A 118.7 . . ?
C73 C72 H72A 118.7 . . ?
C74 C73 C72 118.7(6) . . ?
C74 C73 H73A 120.6 . . ?
C72 C73 H73A 120.6 . . ?
C73 C74 C75 121.4(6) . . ?
C73 C74 H74A 119.3 . . ?
C75 C74 H74A 119.3 . . ?
C74 C75 C76 118.7(5) . . ?
C74 C75 H75A 120.7 . . ?
C76 C75 H75A 120.7 . . ?
O1 C76 C75 124.4(5) . . ?
O1 C76 C71 114.6(5) . . ?
C75 C76 C71 121.0(5) . . ?
C78 C77 C82 115.1(5) . . ?
C78 C77 C55 121.4(5) . . ?
C82 C77 C55 123.5(5) . . ?
C79 C78 C77 124.2(5) . . ?
C79 C78 Cl1 116.6(4) . . ?
C77 C78 Cl1 119.2(4) . . ?
C78 C79 C80 117.1(6) . . ?
C78 C79 H79A 121.4 . . ?
C80 C79 H79A 121.4 . . ?
C81 C80 C79 122.1(6) . . ?
C81 C80 H80A 119.0 . . ?
C79 C80 H80A 119.0 . . ?
C80 C81 C82 118.8(6) . . ?
C80 C81 H81A 120.6 . . ?
C82 C81 H81A 120.6 . . ?
C81 C82 C77 122.6(5) . . ?
C81 C82 Cl2 117.5(4) . . ?
C77 C82 Cl2 119.9(4) . . ?
C91 C90 C95 116.2(5) . . ?
C91 C90 C65 123.1(5) . . ?
C95 C90 C65 120.7(5) . . ?
C90 C91 C92 122.3(5) . . ?
C90 C91 Cl3 120.0(4) . . ?
C92 C91 Cl3 117.6(4) . . ?
C93 C92 C91 119.1(6) . . ?
C93 C92 H92A 120.4 . . ?
C91 C92 H92A 120.4 . . ?
C94 C93 C92 120.3(6) . . ?
C94 C93 H93A 119.9 . . ?
C92 C93 H93A 119.9 . . ?
C93 C94 C95 119.3(6) . . ?
C93 C94 H94A 120.4 . . ?
C95 C94 H94A 120.4 . . ?
C94 C95 C90 122.6(6) . . ?
C94 C95 Cl4 117.6(5) . . ?
C90 C95 Cl4 119.8(4) . . ?
N9 C101 C120 123.4(4) . . ?
N9 C101 C102 109.3(4) . . ?
C120 C101 C102 127.2(5) . . ?
C103 C102 C101 106.3(5) . . ?
C103 C102 C121 123.0(5) . . ?
C101 C102 C121 130.1(5) . . ?
C102 C103 C104 107.8(4) . . ?
C102 C103 C123 128.3(5) . . ?
C104 C103 C123 123.9(5) . . ?
N9 C104 C105 124.4(5) . . ?
N9 C104 C103 109.7(5) . . ?
C105 C104 C103 125.8(4) . . ?
C106 C105 C104 128.9(4) . . ?
C106 C105 H10D 115.6 . . ?
C104 C105 H10D 115.6 . . ?
N10 C106 C105 124.0(5) . . ?
N10 C106 C107 109.2(4) . . ?
C105 C106 C107 126.8(4) . . ?
C108 C107 C106 107.2(4) . . ?
C108 C107 C124 127.1(5) . . ?
C106 C107 C124 125.8(4) . . ?
C107 C108 C109 106.6(5) . . ?
C107 C108 C126 127.9(5) . . ?
C109 C108 C126 125.5(5) . . ?
N10 C109 C110 123.8(5) . . ?
N10 C109 C108 110.9(4) . . ?
C110 C109 C108 125.1(5) . . ?
C111 C110 C109 126.7(5) . . ?
C111 C110 H11C 116.7 . . ?
C109 C110 H11C 116.7 . . ?
N11 C111 C110 125.0(5) . . ?
N11 C111 C112 110.4(4) . . ?
C110 C111 C112 124.6(5) . . ?
C113 C112 C111 106.1(5) . . ?
C113 C112 C127 128.1(5) . . ?
C111 C112 C127 125.8(5) . . ?
C112 C113 C114 107.1(5) . . ?
C112 C113 C128 126.9(5) . . ?
C114 C113 C128 125.9(5) . . ?
N11 C114 C115 124.5(5) . . ?
N11 C114 C113 109.7(5) . . ?
C115 C114 C113 125.6(5) . . ?
C116 C115 C114 127.3(5) . . ?
C116 C115 H11D 116.4 . . ?
C114 C115 H11D 116.4 . . ?
N12 C116 C115 126.9(5) . . ?
N12 C116 C117 109.2(4) . . ?
C115 C116 C117 123.5(5) . . ?
C118 C117 C116 107.5(5) . . ?
C118 C117 C130 128.6(5) . . ?
C116 C117 C130 123.8(5) . . ?
C117 C118 C119 106.3(5) . . ?
C117 C118 C131 122.6(5) . . ?
C119 C118 C131 130.5(5) . . ?
N12 C119 C120 123.1(5) . . ?
N12 C119 C118 109.9(4) . . ?
C120 C119 C118 127.0(5) . . ?
C119 C120 C101 125.9(5) . . ?
C119 C120 C133 118.6(5) . . ?
C101 C120 C133 115.2(4) . . ?
C102 C121 C122 111.7(5) . . ?
C102 C121 H12B 109.3 . . ?
C122 C121 H12B 109.3 . . ?
C102 C121 H12C 109.3 . . ?
C122 C121 H12C 109.3 . . ?
H12B C121 H12C 107.9 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C103 C123 H12G 109.5 . . ?
C103 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C103 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C107 C124 C125 114.7(5) . . ?
C107 C124 H12J 108.6 . . ?
C125 C124 H12J 108.6 . . ?
C107 C124 H12K 108.6 . . ?
C125 C124 H12K 108.6 . . ?
H12J C124 H12K 107.6 . . ?
C124 C125 H12L 109.5 . . ?
C124 C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
H12L C125 H12N 109.5 . . ?
H12M C125 H12N 109.5 . . ?
C108 C126 H12O 109.5 . . ?
C108 C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
C108 C126 H12Q 109.5 . . ?
H12O C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
C112 C127 H12R 109.5 . . ?
C112 C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
C112 C127 H12T 109.5 . . ?
H12R C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
C113 C128 C129 111.3(5) . . ?
C113 C128 H12U 109.4 . . ?
C129 C128 H12U 109.4 . . ?
C113 C128 H12V 109.4 . . ?
C129 C128 H12V 109.4 . . ?
H12U C128 H12V 108.0 . . ?
C128 C129 H12W 109.5 . . ?
C128 C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
C128 C129 H12Y 109.5 . . ?
H12W C129 H12Y 109.5 . . ?
H12X C129 H12Y 109.5 . . ?
C117 C130 H13A 109.5 . . ?
C117 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C117 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C132 C131 C118 111.9(5) . . ?
C132 C131 H13D 109.2 . . ?
C118 C131 H13D 109.2 . . ?
C132 C131 H13E 109.2 . . ?
C118 C131 H13E 109.2 . . ?
H13D C131 H13E 107.9 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C138 C133 C134 118.6(5) . . ?
C138 C133 C120 122.7(5) . . ?
C134 C133 C120 118.7(5) . . ?
C135 C134 C133 121.3(5) . . ?
C135 C134 H13I 119.3 . . ?
C133 C134 H13I 119.3 . . ?
C134 C135 C136 118.8(6) . . ?
C134 C135 H13J 120.6 . . ?
C136 C135 H13J 120.6 . . ?
C137 C136 C135 121.2(6) . . ?
C137 C136 H13K 119.4 . . ?
C135 C136 H13K 119.4 . . ?
C136 C137 C138 118.7(5) . . ?
C136 C137 H13L 120.6 . . ?
C138 C137 H13L 120.6 . . ?
O2 C138 C133 117.1(5) . . ?
O2 C138 C137 121.3(5) . . ?
C133 C138 C137 121.3(5) . . ?
C156 C151 O2 115.1(5) . . ?
C156 C151 C152 120.3(5) . . ?
O2 C151 C152 124.6(5) . . ?
C153 C152 C151 119.9(6) . . ?
C153 C152 H15B 120.0 . . ?
C151 C152 H15B 120.0 . . ?
C152 C153 C154 121.1(6) . . ?
C152 C153 H15C 119.4 . . ?
C154 C153 H15C 119.4 . . ?
C153 C154 C155 118.7(6) . . ?
C153 C154 H15D 120.7 . . ?
C155 C154 H15D 120.7 . . ?
C154 C155 C156 121.5(6) . . ?
C154 C155 H15E 119.2 . . ?
C156 C155 H15E 119.2 . . ?
C151 C156 C155 118.5(5) . . ?
C151 C156 C60 122.9(5) . . ?
C155 C156 C60 118.5(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1L H1LA N2L 0.91 2.34 2.815(6) 112.1 . yes

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.061



