# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_ks_192zn_100k
_database_code_depnum_ccdc_archive 'CCDC 2033500'
loop_
_audit_author_name
_audit_author_address
'KIRTI SINGH'
;IISER MOHALI
India
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 Cl4 N4 Zn'
_chemical_formula_sum            'C54 H38 Cl4 N4 Zn'
_chemical_formula_weight         950.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.8033(4)
_cell_length_b                   21.5601(4)
_cell_length_c                   43.9515(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19713.2(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    22877
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.7190
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            166359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.806
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  81.80   0.30   20.00    --   29.89  54.00-120.00   86
  2  ω    -69.00 112.80   0.30   20.00    --   29.89  54.00  90.00  606
  3  ω    -24.00  74.10   0.30   20.00    --   29.89  54.00-180.00  327
  4  ω    -47.00  -8.00   0.30   20.00    --   29.89  54.00-120.00  130
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280440000
_diffrn_orient_matrix_UB_12      0.0186003000
_diffrn_orient_matrix_UB_13      0.0010069000
_diffrn_orient_matrix_UB_21      0.0132777000
_diffrn_orient_matrix_UB_22      -0.0156820000
_diffrn_orient_matrix_UB_23      -0.0127245000
_diffrn_orient_matrix_UB_31      -0.0141690000
_diffrn_orient_matrix_UB_32      0.0221434000
_diffrn_orient_matrix_UB_33      -0.0098607000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19547
_reflns_number_total             35724
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         35724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+8.9515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C83(H83), C95(H95), C48(H48), C40(H40), C98(H98), C44(H44),
 C104(H104), C45(H45), C33(H33), C105(H105), C102(H102), C80(H80), C60(H60),
 C2(H2), C81(H81), C54(H54), C68(H68), C57(H57), C107(H107), C26(H26), C92(H92),
  C90(H90), C47(H47), C53(H53), C77(H77), C59(H59), C39(H39), C36(H36),
 C38(H38), C27(H27), C6(H6), C91(H91), C71(H71), C24(H24), C93(H93), C3(H3),
 C46(H46), C78(H78), C101(H101), C99(H99), C37(H37), C94(H94), C75(H75),
 C50(H50), C56(H56), C13(H13), C87(H87), C108(H108), C5(H5), C29(H29), C51(H51),
  C84(H84), C100(H100), C14(H14), C32(H32), C21(H21), C67(H67), C23(H23),
 C63(H63), C30(H30), C9(H9), C74(H74), C86(H86), C17(H17), C66(H66), C10(H10),
 C72(H72), C73(H73), C12(H12), C64(H64), C65(H65), C11(H11), C19(H19), C20(H20),
  C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.79951(2) 0.70648(2) 0.63585(2) 0.01826(7) Uani 1 1 d . . . . .
Zn1 Zn 1.20261(2) 0.79128(2) 0.63977(2) 0.01906(7) Uani 1 1 d . . . . .
Cl8 Cl 1.00050(3) 0.51888(3) 0.72318(2) 0.03510(16) Uani 1 1 d . . . . .
Cl2 Cl 1.32455(4) 1.04937(3) 0.71767(2) 0.03784(17) Uani 1 1 d . . . . .
Cl4 Cl 0.94772(3) 0.94808(3) 0.70737(2) 0.03764(17) Uani 1 1 d . . . . .
Cl6 Cl 0.74019(5) 0.44938(3) 0.72419(2) 0.0486(2) Uani 1 1 d . . . . .
Cl5 Cl 0.94079(4) 1.00428(3) 0.61552(2) 0.0484(2) Uani 1 1 d . . . . .
Cl7 Cl 0.50372(4) 0.63781(4) 0.56510(2) 0.0557(2) Uani 1 1 d . . . . .
Cl3 Cl 1.49869(4) 0.83599(5) 0.56925(2) 0.0624(3) Uani 1 1 d . . . . .
Cl1 Cl 1.02665(5) 0.51312(4) 0.61558(3) 0.0681(3) Uani 1 1 d . . . . .
N7 N 0.71181(9) 0.74196(9) 0.64243(5) 0.0200(4) Uani 1 1 d . . . . .
N4 N 1.16371(9) 0.77608(9) 0.68013(5) 0.0206(4) Uani 1 1 d . . . . .
N1 N 1.15010(9) 0.76058(9) 0.60511(5) 0.0204(4) Uani 1 1 d . . . . .
N3 N 1.28463(9) 0.74679(9) 0.64743(5) 0.0211(4) Uani 1 1 d . . . . .
N8 N 0.82927(9) 0.71921(9) 0.67824(5) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.80036(9) 0.61911(9) 0.62179(5) 0.0204(4) Uani 1 1 d . . . . .
N6 N 0.84879(9) 0.74376(9) 0.60157(5) 0.0210(4) Uani 1 1 d . . . . .
N2 N 1.21277(10) 0.87795(9) 0.62571(5) 0.0222(4) Uani 1 1 d . . . . .
C96 C 0.80394(11) 0.76353(10) 0.69568(6) 0.0192(4) Uani 1 1 d . . . . .
C43 C 1.14788(11) 0.71051(10) 0.72570(6) 0.0195(4) Uani 1 1 d . . . . .
C42 C 1.18488(11) 0.73082(10) 0.69822(6) 0.0191(4) Uani 1 1 d . . . . .
C97 C 0.83593(11) 0.78329(10) 0.72481(6) 0.0206(5) Uani 1 1 d . . . . .
C41 C 1.24144(11) 0.69595(11) 0.69214(6) 0.0223(5) Uani 1 1 d . . . . .
H41 H 1.2483 0.6614 0.7052 0.027 Uiso 1 1 calc R . . . .
C82 C 0.66028(11) 0.71926(10) 0.62443(6) 0.0217(5) Uani 1 1 d . . . . .
C28 C 1.33798(12) 0.76357(11) 0.62913(6) 0.0234(5) Uani 1 1 d . . . . .
C76 C 0.87271(12) 0.80530(11) 0.60423(6) 0.0222(5) Uani 1 1 d . . . . .
C83 C 0.60125(11) 0.70295(10) 0.63670(6) 0.0200(5) Uani 1 1 d . . . . .
H83 H 0.5935 0.7095 0.6578 0.024 Uiso 1 1 calc R . . . .
C95 C 0.74863(11) 0.79711(10) 0.68729(6) 0.0217(5) Uani 1 1 d . . . . .
H95 H 0.7409 0.8338 0.6987 0.026 Uiso 1 1 calc R . . . .
C103 C 0.87128(11) 0.67290(11) 0.68978(6) 0.0213(5) Uani 1 1 d . . . . .
C69 C 0.85309(11) 0.71214(10) 0.57540(6) 0.0199(5) Uani 1 1 d . . . . .
C62 C 0.81414(12) 0.53910(11) 0.58241(6) 0.0235(5) Uani 1 1 d . . . . .
C1 C 1.11873(11) 0.70215(10) 0.60802(6) 0.0215(5) Uani 1 1 d . . . . .
C48 C 1.08073(12) 0.70299(10) 0.72438(6) 0.0230(5) Uani 1 1 d . . . . .
H48 H 1.0581 0.7128 0.7062 0.028 Uiso 1 1 calc R . . . .
C40 C 1.37739(12) 0.64830(11) 0.69744(6) 0.0246(5) Uani 1 1 d . . . . .
H40 H 1.3667 0.6705 0.7154 0.030 Uiso 1 1 calc R . . . .
C98 C 0.90267(12) 0.78417(11) 0.72746(6) 0.0238(5) Uani 1 1 d . . . . .
H98 H 0.9285 0.7701 0.7110 0.029 Uiso 1 1 calc R . . . .
C49 C 1.11193(11) 0.81616(11) 0.68816(6) 0.0222(5) Uani 1 1 d . . . . .
C44 C 1.17935(12) 0.69549(10) 0.75256(6) 0.0220(5) Uani 1 1 d . . . . .
H44 H 1.2248 0.6996 0.7536 0.026 Uiso 1 1 calc R . . . .
C61 C 0.81942(11) 0.60430(10) 0.59395(6) 0.0198(5) Uani 1 1 d . . . . .
C88 C 0.70327(11) 0.78406(10) 0.66453(6) 0.0188(4) Uani 1 1 d . . . . .
C104 C 0.92841(11) 0.65927(11) 0.67454(6) 0.0243(5) Uani 1 1 d . . . . .
H104 H 0.9402 0.6828 0.6571 0.029 Uiso 1 1 calc R . . . .
C45 C 1.14595(12) 0.67451(11) 0.77793(6) 0.0245(5) Uani 1 1 d . . . . .
H45 H 1.1683 0.6651 0.7962 0.029 Uiso 1 1 calc R . . . .
C33 C 1.40000(11) 0.77310(11) 0.64052(6) 0.0242(5) Uani 1 1 d . . . . .
H33 H 1.4083 0.7648 0.6614 0.029 Uiso 1 1 calc R . . . .
C16 C 1.20288(12) 0.96095(11) 0.58737(6) 0.0256(5) Uani 1 1 d . . . . .
C70 C 0.86433(12) 0.74505(11) 0.54575(6) 0.0232(5) Uani 1 1 d . . . . .
C105 C 0.96811(12) 0.61178(11) 0.68448(6) 0.0264(5) Uani 1 1 d . . . . .
H105 H 1.0074 0.6033 0.6743 0.032 Uiso 1 1 calc R . . . .
C102 C 0.79909(12) 0.80475(11) 0.74927(6) 0.0233(5) Uani 1 1 d . . . . .
H102 H 0.7535 0.8046 0.7477 0.028 Uiso 1 1 calc R . . . .
C80 C 0.86128(13) 0.90779(11) 0.62733(6) 0.0284(6) Uani 1 1 d . . . . .
H80 H 0.8386 0.9354 0.6403 0.034 Uiso 1 1 calc R . . . .
C34 C 1.28894(11) 0.70483(10) 0.66969(6) 0.0202(5) Uani 1 1 d . . . . .
C8 C 1.12840(12) 0.76269(11) 0.54990(6) 0.0245(5) Uani 1 1 d . . . . .
C89 C 0.64377(11) 0.82382(10) 0.66468(6) 0.0220(5) Uani 1 1 d . . . . .
C60 C 0.82879(12) 0.52858(10) 0.65333(6) 0.0236(5) Uani 1 1 d . . . . .
H60 H 0.8687 0.5247 0.6430 0.028 Uiso 1 1 calc R . . . .
C2 C 1.14914(13) 0.65453(11) 0.62354(6) 0.0271(5) Uani 1 1 d . . . . .
H2 H 1.1901 0.6617 0.6324 0.033 Uiso 1 1 calc R . . . .
C7 C 1.14634(11) 0.79351(10) 0.57928(6) 0.0213(5) Uani 1 1 d . . . . .
C81 C 0.84034(12) 0.84703(11) 0.62337(6) 0.0259(5) Uani 1 1 d . . . . .
H81 H 0.8031 0.8334 0.6339 0.031 Uiso 1 1 calc R . . . .
C55 C 0.78473(12) 0.57317(10) 0.64419(6) 0.0219(5) Uani 1 1 d . . . . .
C54 C 1.05982(12) 0.82031(12) 0.66824(6) 0.0274(5) Uani 1 1 d . . . . .
H54 H 1.0588 0.7951 0.6505 0.033 Uiso 1 1 calc R . . . .
C68 C 0.84114(12) 0.64855(11) 0.57227(6) 0.0236(5) Uani 1 1 d . . . . .
H68 H 0.8488 0.6324 0.5525 0.028 Uiso 1 1 calc R . . . .
C57 C 0.71098(14) 0.53858(12) 0.68330(7) 0.0324(6) Uani 1 1 d . . . . .
H57 H 0.6708 0.5417 0.6935 0.039 Uiso 1 1 calc R . . . .
C15 C 1.19303(12) 0.89550(11) 0.59843(6) 0.0242(5) Uani 1 1 d . . . . .
C107 C 0.89210(12) 0.58787(11) 0.72426(6) 0.0257(5) Uani 1 1 d . . . . .
H107 H 0.8795 0.5627 0.7410 0.031 Uiso 1 1 calc R . . . .
C35 C 1.34391(11) 0.65948(10) 0.67068(6) 0.0221(5) Uani 1 1 d . . . . .
C52 C 1.01227(12) 0.89873(12) 0.69964(7) 0.0287(6) Uani 1 1 d . . . . .
C26 C 1.22580(14) 1.00043(12) 0.68534(7) 0.0320(6) Uani 1 1 d . . . . .
H26 H 1.1987 1.0277 0.6964 0.038 Uiso 1 1 calc R . . . .
C92 C 0.53986(12) 0.90504(11) 0.66533(7) 0.0278(6) Uani 1 1 d . . . . .
H92 H 0.5043 0.9327 0.6655 0.033 Uiso 1 1 calc R . . . .
C90 C 0.60851(12) 0.83233(11) 0.69127(6) 0.0243(5) Uani 1 1 d . . . . .
H90 H 0.6201 0.8106 0.7092 0.029 Uiso 1 1 calc R . . . .
C58 C 0.75601(14) 0.49537(11) 0.69256(6) 0.0305(6) Uani 1 1 d . . . . .
C47 C 1.04755(12) 0.68118(12) 0.74968(6) 0.0260(5) Uani 1 1 d . . . . .
H47 H 1.0023 0.6757 0.7486 0.031 Uiso 1 1 calc R . . . .
C53 C 1.00924(12) 0.86110(13) 0.67414(7) 0.0302(6) Uani 1 1 d . . . . .
H53 H 0.9733 0.8630 0.6609 0.036 Uiso 1 1 calc R . . . .
C77 C 0.92915(12) 0.82617(12) 0.59022(6) 0.0286(5) Uani 1 1 d . . . . .
H77 H 0.9533 0.7983 0.5780 0.034 Uiso 1 1 calc R . . . .
C59 C 0.81455(14) 0.48956(11) 0.67754(6) 0.0286(6) Uani 1 1 d . . . . .
H59 H 0.8447 0.4590 0.6838 0.034 Uiso 1 1 calc R . . . .
C39 C 1.42711(12) 0.60423(11) 0.69795(7) 0.0271(5) Uani 1 1 d . . . . .
H39 H 1.4500 0.5965 0.7163 0.033 Uiso 1 1 calc R . . . .
C22 C 1.23966(12) 0.92141(10) 0.64704(6) 0.0237(5) Uani 1 1 d . . . . .
C36 C 1.35980(12) 0.62644(11) 0.64439(6) 0.0246(5) Uani 1 1 d . . . . .
H36 H 1.3368 0.6336 0.6260 0.029 Uiso 1 1 calc R . . . .
C38 C 1.44284(12) 0.57202(11) 0.67176(7) 0.0285(6) Uani 1 1 d . . . . .
H38 H 1.4767 0.5424 0.6721 0.034 Uiso 1 1 calc R . . . .
C106 C 0.94964(12) 0.57681(11) 0.70955(6) 0.0268(5) Uani 1 1 d . . . . .
C27 C 1.20023(12) 0.96088(11) 0.66359(7) 0.0277(5) Uani 1 1 d . . . . .
H27 H 1.1552 0.9608 0.6600 0.033 Uiso 1 1 calc R . . . .
C6 C 1.05622(13) 0.69202(13) 0.59715(7) 0.0325(6) Uani 1 1 d . . . . .
H6 H 1.0335 0.7251 0.5877 0.039 Uiso 1 1 calc R . . . .
C91 C 0.55627(12) 0.87269(11) 0.69157(7) 0.0267(5) Uani 1 1 d . . . . .
H91 H 0.5319 0.8781 0.7097 0.032 Uiso 1 1 calc R . . . .
C71 C 0.82520(13) 0.79589(11) 0.53844(6) 0.0280(5) Uani 1 1 d . . . . .
H71 H 0.7955 0.8112 0.5530 0.034 Uiso 1 1 calc R . . . .
C25 C 1.29185(13) 0.99953(11) 0.69066(6) 0.0283(6) Uani 1 1 d . . . . .
C79 C 0.91589(13) 0.92737(11) 0.61193(7) 0.0309(6) Uani 1 1 d . . . . .
C24 C 1.33164(13) 0.96013(11) 0.67462(7) 0.0298(6) Uani 1 1 d . . . . .
H24 H 1.3766 0.9600 0.6784 0.036 Uiso 1 1 calc R . . . .
C93 C 0.57506(12) 0.89710(11) 0.63893(7) 0.0281(6) Uani 1 1 d . . . . .
H93 H 0.5638 0.9195 0.6211 0.034 Uiso 1 1 calc R . . . .
C3 C 1.12090(14) 0.59675(12) 0.62635(7) 0.0329(6) Uani 1 1 d . . . . .
H3 H 1.1425 0.5643 0.6368 0.040 Uiso 1 1 calc R . . . .
C46 C 1.07946(12) 0.66737(11) 0.77643(6) 0.0262(5) Uani 1 1 d . . . . .
H46 H 1.0562 0.6531 0.7937 0.031 Uiso 1 1 calc R . . . .
C78 C 0.95057(14) 0.88685(12) 0.59389(7) 0.0341(6) Uani 1 1 d . . . . .
H78 H 0.9888 0.9003 0.5841 0.041 Uiso 1 1 calc R . . . .
C101 C 0.82768(13) 0.82611(11) 0.77563(6) 0.0267(5) Uani 1 1 d . . . . .
H101 H 0.8020 0.8403 0.7921 0.032 Uiso 1 1 calc R . . . .
C99 C 0.93161(13) 0.80549(12) 0.75388(7) 0.0308(6) Uani 1 1 d . . . . .
H99 H 0.9772 0.8056 0.7555 0.037 Uiso 1 1 calc R . . . .
C37 C 1.40951(12) 0.58280(11) 0.64507(7) 0.0290(6) Uani 1 1 d . . . . .
H37 H 1.4204 0.5605 0.6272 0.035 Uiso 1 1 calc R . . . .
C94 C 0.62693(12) 0.85635(11) 0.63846(6) 0.0239(5) Uani 1 1 d . . . . .
H94 H 0.6509 0.8507 0.6203 0.029 Uiso 1 1 calc R . . . .
C75 C 0.90810(12) 0.72365(12) 0.52418(6) 0.0275(5) Uani 1 1 d . . . . .
H75 H 0.9350 0.6893 0.5288 0.033 Uiso 1 1 calc R . . . .
C50 C 1.11393(12) 0.85507(11) 0.71346(6) 0.0255(5) Uani 1 1 d . . . . .
H50 H 1.1496 0.8532 0.7269 0.031 Uiso 1 1 calc R . . . .
C56 C 0.72507(13) 0.57738(11) 0.65904(7) 0.0288(6) Uani 1 1 d . . . . .
H56 H 0.6942 0.6069 0.6524 0.035 Uiso 1 1 calc R . . . .
C13 C 1.15867(13) 0.70696(12) 0.54212(7) 0.0296(6) Uani 1 1 d . . . . .
H13 H 1.1864 0.6874 0.5563 0.036 Uiso 1 1 calc R . . . .
C87 C 0.67117(13) 0.70809(12) 0.59363(6) 0.0291(6) Uani 1 1 d . . . . .
H87 H 0.7118 0.7179 0.5851 0.035 Uiso 1 1 calc R . . . .
C108 C 0.85269(12) 0.63607(11) 0.71447(6) 0.0242(5) Uani 1 1 d . . . . .
H108 H 0.8131 0.6440 0.7246 0.029 Uiso 1 1 calc R . . . .
C5 C 1.02712(13) 0.63463(14) 0.59996(7) 0.0373(7) Uani 1 1 d . . . . .
H5 H 0.9848 0.6281 0.5925 0.045 Uiso 1 1 calc R . . . .
C29 C 1.32672(13) 0.77887(12) 0.59859(6) 0.0283(5) Uani 1 1 d . . . . .
H29 H 1.2847 0.7741 0.5904 0.034 Uiso 1 1 calc R . . . .
C51 C 1.06441(12) 0.89644(11) 0.71920(7) 0.0283(6) Uani 1 1 d . . . . .
H51 H 1.0662 0.9230 0.7364 0.034 Uiso 1 1 calc R . . . .
C84 C 0.55302(13) 0.67705(12) 0.61867(7) 0.0313(6) Uani 1 1 d . . . . .
H84 H 0.5129 0.6656 0.6273 0.038 Uiso 1 1 calc R . . . .
C100 C 0.89449(13) 0.82672(11) 0.77796(6) 0.0290(6) Uani 1 1 d . . . . .
H100 H 0.9145 0.8416 0.7960 0.035 Uiso 1 1 calc R . . . .
C14 C 1.16516(12) 0.85549(11) 0.57674(6) 0.0252(5) Uani 1 1 d . . . . .
H14 H 1.1581 0.8736 0.5573 0.030 Uiso 1 1 calc R . . . .
C32 C 1.44909(13) 0.79407(12) 0.62242(7) 0.0307(6) Uani 1 1 d . . . . .
H32 H 1.4912 0.7988 0.6305 0.037 Uiso 1 1 calc R . . . .
C21 C 1.26334(14) 0.98681(13) 0.58410(7) 0.0345(6) Uani 1 1 d . . . . .
H21 H 1.3002 0.9640 0.5903 0.041 Uiso 1 1 calc R . . . .
C67 C 0.86742(13) 0.50998(12) 0.56944(7) 0.0323(6) Uani 1 1 d . . . . .
H67 H 0.9075 0.5311 0.5686 0.039 Uiso 1 1 calc R . . . .
C23 C 1.30562(12) 0.92069(12) 0.65294(7) 0.0293(6) Uani 1 1 d . . . . .
H23 H 1.3328 0.8931 0.6421 0.035 Uiso 1 1 calc R . . . .
C63 C 0.75537(14) 0.50778(12) 0.58276(6) 0.0312(6) Uani 1 1 d . . . . .
H63 H 0.7186 0.5270 0.5914 0.037 Uiso 1 1 calc R . . . .
C4 C 1.06062(15) 0.58669(13) 0.61378(7) 0.0371(7) Uani 1 1 d . . . . .
C30 C 1.37541(14) 0.80082(14) 0.58008(7) 0.0376(7) Uani 1 1 d . . . . .
H30 H 1.3673 0.8106 0.5594 0.045 Uiso 1 1 calc R . . . .
C9 C 1.08701(13) 0.79034(13) 0.52898(7) 0.0321(6) Uani 1 1 d . . . . .
H9 H 1.0654 0.8278 0.5340 0.039 Uiso 1 1 calc R . . . .
C74 C 0.91261(14) 0.75225(14) 0.49602(7) 0.0371(7) Uani 1 1 d . . . . .
H74 H 0.9428 0.7375 0.4815 0.045 Uiso 1 1 calc R . . . .
C86 C 0.62370(14) 0.68287(14) 0.57529(7) 0.0380(7) Uani 1 1 d . . . . .
H86 H 0.6314 0.6756 0.5543 0.046 Uiso 1 1 calc R . . . .
C85 C 0.56474(13) 0.66837(13) 0.58819(7) 0.0351(7) Uani 1 1 d . . . . .
C17 C 1.14939(14) 0.99535(12) 0.57833(8) 0.0358(7) Uani 1 1 d . . . . .
H17 H 1.1075 0.9782 0.5804 0.043 Uiso 1 1 calc R . . . .
C31 C 1.43652(14) 0.80824(15) 0.59236(8) 0.0394(7) Uani 1 1 d . . . . .
C66 C 0.86225(15) 0.45028(12) 0.55774(8) 0.0390(7) Uani 1 1 d . . . . .
H66 H 0.8990 0.4304 0.5494 0.047 Uiso 1 1 calc R . . . .
C10 C 1.07731(15) 0.76295(16) 0.50060(8) 0.0445(8) Uani 1 1 d . . . . .
H10 H 1.0494 0.7822 0.4863 0.053 Uiso 1 1 calc R . . . .
C72 C 0.82938(15) 0.82423(14) 0.51006(7) 0.0377(7) Uani 1 1 d . . . . .
H72 H 0.8024 0.8584 0.5052 0.045 Uiso 1 1 calc R . . . .
C73 C 0.87352(16) 0.80205(15) 0.48884(7) 0.0409(7) Uani 1 1 d . . . . .
H73 H 0.8768 0.8212 0.4694 0.049 Uiso 1 1 calc R . . . .
C12 C 1.14850(16) 0.68003(14) 0.51380(7) 0.0414(7) Uani 1 1 d . . . . .
H12 H 1.1695 0.6423 0.5087 0.050 Uiso 1 1 calc R . . . .
C64 C 0.75056(15) 0.44884(13) 0.57048(7) 0.0374(7) Uani 1 1 d . . . . .
H64 H 0.7102 0.4282 0.5705 0.045 Uiso 1 1 calc R . . . .
C65 C 0.80384(15) 0.41970(12) 0.55822(7) 0.0381(7) Uani 1 1 d . . . . .
H65 H 0.8003 0.3789 0.5502 0.046 Uiso 1 1 calc R . . . .
C11 C 1.10798(17) 0.70792(16) 0.49298(8) 0.0472(8) Uani 1 1 d . . . . .
H11 H 1.1012 0.6896 0.4736 0.057 Uiso 1 1 calc R . . . .
C19 C 1.21751(16) 1.07963(13) 0.56318(8) 0.0411(7) Uani 1 1 d . . . . .
H19 H 1.2225 1.1202 0.5550 0.049 Uiso 1 1 calc R . . . .
C20 C 1.27076(16) 1.04592(13) 0.57184(8) 0.0411(7) Uani 1 1 d . . . . .
H20 H 1.3125 1.0630 0.5694 0.049 Uiso 1 1 calc R . . . .
C18 C 1.15693(15) 1.05439(13) 0.56638(9) 0.0442(8) Uani 1 1 d . . . . .
H18 H 1.1202 1.0776 0.5604 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N7 1.9992(19) . ?
Zn2 N8 1.983(2) . ?
Zn2 N5 1.9825(19) . ?
Zn2 N6 1.992(2) . ?
Zn1 N4 1.977(2) . ?
Zn1 N1 1.988(2) . ?
Zn1 N3 1.986(2) . ?
Zn1 N2 1.979(2) . ?
Cl8 C106 1.743(2) . ?
Cl2 C25 1.740(3) . ?
Cl4 C52 1.747(3) . ?
Cl6 C58 1.739(3) . ?
Cl5 C79 1.744(3) . ?
Cl7 C85 1.754(3) . ?
Cl3 C31 1.750(3) . ?
Cl1 C4 1.738(3) . ?
N7 C82 1.419(3) . ?
N7 C88 1.341(3) . ?
N4 C42 1.334(3) . ?
N4 C49 1.425(3) . ?
N1 C1 1.424(3) . ?
N1 C7 1.341(3) . ?
N3 C28 1.417(3) . ?
N3 C34 1.335(3) . ?
N8 C96 1.333(3) . ?
N8 C103 1.421(3) . ?
N5 C61 1.326(3) . ?
N5 C55 1.434(3) . ?
N6 C76 1.422(3) . ?
N6 C69 1.340(3) . ?
N2 C15 1.323(3) . ?
N2 C22 1.439(3) . ?
C96 C97 1.505(3) . ?
C96 C95 1.409(3) . ?
C43 C42 1.498(3) . ?
C43 C48 1.408(3) . ?
C43 C44 1.388(3) . ?
C42 C41 1.422(3) . ?
C97 C98 1.394(3) . ?
C97 C102 1.399(3) . ?
C41 H41 0.9500 . ?
C41 C34 1.409(3) . ?
C82 C83 1.386(3) . ?
C82 C87 1.394(4) . ?
C28 C33 1.399(3) . ?
C28 C29 1.402(4) . ?
C76 C81 1.404(3) . ?
C76 C77 1.400(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(4) . ?
C95 H95 0.9500 . ?
C95 C88 1.404(3) . ?
C103 C104 1.396(3) . ?
C103 C108 1.399(3) . ?
C69 C70 1.502(3) . ?
C69 C68 1.400(3) . ?
C62 C61 1.498(3) . ?
C62 C67 1.396(4) . ?
C62 C63 1.397(4) . ?
C1 C2 1.386(3) . ?
C1 C6 1.402(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.391(4) . ?
C40 H40 0.9500 . ?
C40 C35 1.388(4) . ?
C40 C39 1.405(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.386(4) . ?
C49 C54 1.396(4) . ?
C49 C50 1.394(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C61 C68 1.422(3) . ?
C88 C89 1.506(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.371(4) . ?
C16 C15 1.506(3) . ?
C16 C21 1.383(4) . ?
C16 C17 1.395(4) . ?
C70 C71 1.402(3) . ?
C70 C75 1.393(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.389(4) . ?
C102 H102 0.9500 . ?
C102 C101 1.381(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.391(3) . ?
C80 C79 1.388(4) . ?
C34 C35 1.505(3) . ?
C8 C7 1.500(4) . ?
C8 C13 1.399(4) . ?
C8 C9 1.393(4) . ?
C89 C90 1.392(4) . ?
C89 C94 1.394(3) . ?
C60 H60 0.9500 . ?
C60 C55 1.388(3) . ?
C60 C59 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C7 C14 1.397(3) . ?
C81 H81 0.9500 . ?
C55 C56 1.405(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.396(3) . ?
C68 H68 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.382(4) . ?
C57 C56 1.387(4) . ?
C15 C14 1.411(4) . ?
C107 H107 0.9500 . ?
C107 C106 1.381(4) . ?
C107 C108 1.392(3) . ?
C35 C36 1.397(4) . ?
C52 C53 1.385(4) . ?
C52 C51 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C26 C25 1.394(4) . ?
C92 H92 0.9500 . ?
C92 C91 1.390(4) . ?
C92 C93 1.383(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.392(3) . ?
C58 C59 1.391(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.383(4) . ?
C53 H53 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.392(4) . ?
C59 H59 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.384(4) . ?
C22 C27 1.388(4) . ?
C22 C23 1.397(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(4) . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.383(4) . ?
C91 H91 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.392(4) . ?
C25 C24 1.380(4) . ?
C79 C78 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C46 H46 0.9500 . ?
C78 H78 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.394(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.388(4) . ?
C37 H37 0.9500 . ?
C94 H94 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.386(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(3) . ?
C56 H56 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.386(4) . ?
C108 H108 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C51 H51 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.374(4) . ?
C100 H100 0.9500 . ?
C14 H14 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.390(4) . ?
C23 H23 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.384(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(4) . ?
C74 H74 0.9500 . ?
C74 C73 1.383(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(4) . ?
C73 H73 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(4) . ?
C65 H65 0.9500 . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C19 C18 1.380(4) . ?
C20 H20 0.9500 . ?
C18 H18 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
N8 Zn2 N7 95.51(8) . . ?
N8 Zn2 N5 114.94(8) . . ?
N8 Zn2 N6 119.62(8) . . ?
N5 Zn2 N7 114.63(8) . . ?
N5 Zn2 N6 98.23(8) . . ?
N6 Zn2 N7 115.13(8) . . ?
N4 Zn1 N1 114.04(8) . . ?
N4 Zn1 N3 96.86(8) . . ?
N4 Zn1 N2 118.70(8) . . ?
N3 Zn1 N1 116.19(8) . . ?
N2 Zn1 N1 97.69(8) . . ?
N2 Zn1 N3 114.66(8) . . ?
C82 N7 Zn2 118.47(15) . . ?
C88 N7 Zn2 118.99(16) . . ?
C88 N7 C82 122.5(2) . . ?
C42 N4 Zn1 121.40(16) . . ?
C42 N4 C49 123.1(2) . . ?
C49 N4 Zn1 115.53(15) . . ?
C1 N1 Zn1 118.52(16) . . ?
C7 N1 Zn1 120.29(16) . . ?
C7 N1 C1 121.2(2) . . ?
C28 N3 Zn1 116.94(16) . . ?
C34 N3 Zn1 120.60(16) . . ?
C34 N3 C28 122.4(2) . . ?
C96 N8 Zn2 121.06(16) . . ?
C96 N8 C103 122.8(2) . . ?
C103 N8 Zn2 115.48(15) . . ?
C61 N5 Zn2 121.28(16) . . ?
C61 N5 C55 122.4(2) . . ?
C55 N5 Zn2 116.14(16) . . ?
C76 N6 Zn2 119.64(16) . . ?
C69 N6 Zn2 118.58(16) . . ?
C69 N6 C76 121.5(2) . . ?
C15 N2 Zn1 121.33(17) . . ?
C15 N2 C22 121.7(2) . . ?
C22 N2 Zn1 116.94(16) . . ?
N8 C96 C97 121.1(2) . . ?
N8 C96 C95 122.7(2) . . ?
C95 C96 C97 116.0(2) . . ?
C48 C43 C42 120.7(2) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 C48 118.4(2) . . ?
N4 C42 C43 121.7(2) . . ?
N4 C42 C41 123.2(2) . . ?
C41 C42 C43 115.0(2) . . ?
C98 C97 C96 121.1(2) . . ?
C98 C97 C102 118.5(2) . . ?
C102 C97 C96 120.3(2) . . ?
C42 C41 H41 115.1 . . ?
C34 C41 C42 129.8(2) . . ?
C34 C41 H41 115.1 . . ?
C83 C82 N7 122.7(2) . . ?
C83 C82 C87 118.6(2) . . ?
C87 C82 N7 118.6(2) . . ?
C33 C28 N3 123.8(2) . . ?
C33 C28 C29 117.5(2) . . ?
C29 C28 N3 118.2(2) . . ?
C81 C76 N6 118.7(2) . . ?
C77 C76 N6 123.9(2) . . ?
C77 C76 C81 117.4(2) . . ?
C82 C83 H83 119.4 . . ?
C82 C83 C84 121.2(2) . . ?
C84 C83 H83 119.4 . . ?
C96 C95 H95 115.4 . . ?
C88 C95 C96 129.2(2) . . ?
C88 C95 H95 115.4 . . ?
C104 C103 N8 120.0(2) . . ?
C104 C103 C108 119.2(2) . . ?
C108 C103 N8 120.4(2) . . ?
N6 C69 C70 121.0(2) . . ?
N6 C69 C68 124.8(2) . . ?
C68 C69 C70 113.9(2) . . ?
C67 C62 C61 120.1(2) . . ?
C67 C62 C63 118.8(2) . . ?
C63 C62 C61 120.9(2) . . ?
C2 C1 N1 119.4(2) . . ?
C2 C1 C6 118.4(2) . . ?
C6 C1 N1 122.1(2) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 119.9(2) . . ?
C47 C48 H48 120.0 . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.5(2) . . ?
C99 C98 H98 119.8 . . ?
C54 C49 N4 118.1(2) . . ?
C50 C49 N4 122.7(2) . . ?
C50 C49 C54 119.0(2) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.5(2) . . ?
C45 C44 H44 119.2 . . ?
N5 C61 C62 121.1(2) . . ?
N5 C61 C68 123.5(2) . . ?
C68 C61 C62 115.2(2) . . ?
N7 C88 C95 124.2(2) . . ?
N7 C88 C89 119.8(2) . . ?
C95 C88 C89 115.8(2) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.8(2) . . ?
C105 C104 H104 119.6 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.9(3) . . ?
C32 C33 H33 119.1 . . ?
C21 C16 C15 122.3(2) . . ?
C21 C16 C17 118.8(2) . . ?
C17 C16 C15 118.8(2) . . ?
C71 C70 C69 118.5(2) . . ?
C75 C70 C69 122.4(2) . . ?
C75 C70 C71 118.8(2) . . ?
C104 C105 H105 120.5 . . ?
C104 C105 C106 119.1(2) . . ?
C106 C105 H105 120.5 . . ?
C97 C102 H102 119.4 . . ?
C101 C102 C97 121.2(2) . . ?
C101 C102 H102 119.4 . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C79 C80 C81 118.8(3) . . ?
N3 C34 C41 123.9(2) . . ?
N3 C34 C35 120.8(2) . . ?
C41 C34 C35 115.1(2) . . ?
C13 C8 C7 118.6(2) . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 C13 119.0(3) . . ?
C90 C89 C88 120.8(2) . . ?
C90 C89 C94 119.7(2) . . ?
C94 C89 C88 119.3(2) . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 120.1(2) . . ?
C59 C60 H60 120.0 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
N1 C7 C8 120.6(2) . . ?
N1 C7 C14 123.9(2) . . ?
C14 C7 C8 115.1(2) . . ?
C76 C81 H81 119.1 . . ?
C80 C81 C76 121.9(2) . . ?
C80 C81 H81 119.1 . . ?
C60 C55 N5 121.8(2) . . ?
C60 C55 C56 119.6(2) . . ?
C56 C55 N5 118.3(2) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C69 C68 C61 130.4(2) . . ?
C69 C68 H68 114.8 . . ?
C61 C68 H68 114.8 . . ?
C58 C57 H57 120.3 . . ?
C58 C57 C56 119.3(3) . . ?
C56 C57 H57 120.3 . . ?
N2 C15 C16 121.2(2) . . ?
N2 C15 C14 124.4(2) . . ?
C14 C15 C16 114.2(2) . . ?
C106 C107 H107 120.2 . . ?
C106 C107 C108 119.7(2) . . ?
C108 C107 H107 120.2 . . ?
C40 C35 C34 121.2(2) . . ?
C40 C35 C36 119.6(2) . . ?
C36 C35 C34 119.1(2) . . ?
C53 C52 Cl4 118.6(2) . . ?
C51 C52 Cl4 120.2(2) . . ?
C51 C52 C53 121.1(2) . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C93 C92 C91 120.3(2) . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(2) . . ?
C91 C90 H90 119.9 . . ?
C57 C58 Cl6 119.4(2) . . ?
C57 C58 C59 121.0(2) . . ?
C59 C58 Cl6 119.6(2) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C54 C53 H53 120.5 . . ?
C52 C53 C54 119.0(2) . . ?
C52 C53 H53 120.5 . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.3(3) . . ?
C78 C77 H77 119.3 . . ?
C60 C59 C58 119.7(2) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C27 C22 N2 120.7(2) . . ?
C27 C22 C23 119.4(2) . . ?
C23 C22 N2 119.7(2) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C105 C106 Cl8 119.6(2) . . ?
C107 C106 Cl8 119.3(2) . . ?
C107 C106 C105 121.1(2) . . ?
C26 C27 C22 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C92 C91 C90 119.8(2) . . ?
C92 C91 H91 120.1 . . ?
C90 C91 H91 120.1 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(3) . . ?
C72 C71 H71 119.6 . . ?
C26 C25 Cl2 119.4(2) . . ?
C24 C25 Cl2 119.6(2) . . ?
C24 C25 C26 120.9(3) . . ?
C80 C79 Cl5 119.2(2) . . ?
C78 C79 Cl5 119.8(2) . . ?
C78 C79 C80 121.0(2) . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.1(3) . . ?
C94 C93 H93 120.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(2) . . ?
C47 C46 H46 120.2 . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.6(3) . . ?
C79 C78 H78 120.2 . . ?
C102 C101 H101 120.2 . . ?
C102 C101 C100 119.6(2) . . ?
C100 C101 H101 120.2 . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.4(2) . . ?
C100 C99 H99 119.8 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C89 C94 H94 120.0 . . ?
C93 C94 C89 120.0(2) . . ?
C93 C94 H94 120.0 . . ?
C70 C75 H75 119.8 . . ?
C74 C75 C70 120.3(2) . . ?
C74 C75 H75 119.8 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.7 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(2) . . ?
C57 C56 H56 119.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C82 C87 H87 119.4 . . ?
C86 C87 C82 121.1(3) . . ?
C86 C87 H87 119.4 . . ?
C103 C108 H108 120.0 . . ?
C107 C108 C103 120.0(2) . . ?
C107 C108 H108 120.0 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(3) . . ?
C4 C5 H5 120.5 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C83 C84 H84 120.6 . . ?
C85 C84 C83 118.7(3) . . ?
C85 C84 H84 120.6 . . ?
C101 C100 H100 120.1 . . ?
C99 C100 C101 119.7(3) . . ?
C99 C100 H100 120.1 . . ?
C7 C14 C15 130.2(2) . . ?
C7 C14 H14 114.9 . . ?
C15 C14 H14 114.9 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.1(3) . . ?
C31 C32 H32 120.4 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C62 C67 H67 119.8 . . ?
C66 C67 C62 120.4(3) . . ?
C66 C67 H67 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C3 C4 Cl1 119.5(2) . . ?
C5 C4 Cl1 119.7(2) . . ?
C5 C4 C3 120.8(2) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.7(3) . . ?
C31 C30 H30 120.6 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C75 C74 H74 119.7 . . ?
C73 C74 C75 120.6(3) . . ?
C73 C74 H74 119.7 . . ?
C87 C86 H86 120.6 . . ?
C87 C86 C85 118.7(3) . . ?
C85 C86 H86 120.6 . . ?
C84 C85 Cl7 119.1(2) . . ?
C84 C85 C86 121.6(3) . . ?
C86 C85 Cl7 119.2(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C32 C31 Cl3 119.4(2) . . ?
C32 C31 C30 121.3(3) . . ?
C30 C31 Cl3 119.3(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.3(3) . . ?
C65 C66 H66 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(3) . . ?
C73 C72 H72 120.3 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 119.6(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 N7 C82 C83 133.58(19) . . . . ?
Zn2 N7 C82 C87 -41.0(3) . . . . ?
Zn2 N7 C88 C95 -12.4(3) . . . . ?
Zn2 N7 C88 C89 163.50(16) . . . . ?
Zn2 N8 C96 C97 -165.65(16) . . . . ?
Zn2 N8 C96 C95 10.3(3) . . . . ?
Zn2 N8 C103 C104 56.6(3) . . . . ?
Zn2 N8 C103 C108 -116.4(2) . . . . ?
Zn2 N5 C61 C62 -174.15(17) . . . . ?
Zn2 N5 C61 C68 0.7(3) . . . . ?
Zn2 N5 C55 C60 -116.6(2) . . . . ?
Zn2 N5 C55 C56 57.6(3) . . . . ?
Zn2 N6 C76 C81 -27.2(3) . . . . ?
Zn2 N6 C76 C77 149.0(2) . . . . ?
Zn2 N6 C69 C70 154.71(17) . . . . ?
Zn2 N6 C69 C68 -18.2(3) . . . . ?
Zn1 N4 C42 C43 -167.36(16) . . . . ?
Zn1 N4 C42 C41 8.8(3) . . . . ?
Zn1 N4 C49 C54 54.9(3) . . . . ?
Zn1 N4 C49 C50 -119.3(2) . . . . ?
Zn1 N1 C1 C2 -36.5(3) . . . . ?
Zn1 N1 C1 C6 139.8(2) . . . . ?
Zn1 N1 C7 C8 157.66(17) . . . . ?
Zn1 N1 C7 C14 -14.9(3) . . . . ?
Zn1 N3 C28 C33 135.7(2) . . . . ?
Zn1 N3 C28 C29 -36.2(3) . . . . ?
Zn1 N3 C34 C41 -10.8(3) . . . . ?
Zn1 N3 C34 C35 163.98(17) . . . . ?
Zn1 N2 C15 C16 -177.86(17) . . . . ?
Zn1 N2 C15 C14 -1.8(4) . . . . ?
Zn1 N2 C22 C27 -99.1(2) . . . . ?
Zn1 N2 C22 C23 75.9(3) . . . . ?
Cl2 C25 C24 C23 -179.6(2) . . . . ?
Cl4 C52 C53 C54 -178.3(2) . . . . ?
Cl4 C52 C51 C50 177.2(2) . . . . ?
Cl6 C58 C59 C60 -176.4(2) . . . . ?
Cl5 C79 C78 C77 -177.6(2) . . . . ?
N7 C82 C83 C84 -175.8(2) . . . . ?
N7 C82 C87 C86 176.6(2) . . . . ?
N7 C88 C89 C90 133.4(2) . . . . ?
N7 C88 C89 C94 -51.7(3) . . . . ?
N4 C42 C41 C34 8.2(4) . . . . ?
N4 C49 C54 C53 -176.8(2) . . . . ?
N4 C49 C50 C51 175.4(2) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
N1 C1 C6 C5 179.3(3) . . . . ?
N1 C7 C14 C15 2.7(4) . . . . ?
N3 C28 C33 C32 -174.7(2) . . . . ?
N3 C28 C29 C30 174.3(2) . . . . ?
N3 C34 C35 C40 133.6(3) . . . . ?
N3 C34 C35 C36 -48.8(3) . . . . ?
N8 C96 C97 C98 34.7(3) . . . . ?
N8 C96 C97 C102 -149.1(2) . . . . ?
N8 C96 C95 C88 14.9(4) . . . . ?
N8 C103 C104 C105 -176.2(2) . . . . ?
N8 C103 C108 C107 175.4(2) . . . . ?
N5 C61 C68 C69 6.8(4) . . . . ?
N5 C55 C56 C57 -172.4(2) . . . . ?
N6 C76 C81 C80 179.4(2) . . . . ?
N6 C76 C77 C78 -179.3(3) . . . . ?
N6 C69 C70 C71 -49.9(3) . . . . ?
N6 C69 C70 C75 136.0(3) . . . . ?
N6 C69 C68 C61 3.7(4) . . . . ?
N2 C15 C14 C7 7.2(4) . . . . ?
N2 C22 C27 C26 176.5(2) . . . . ?
N2 C22 C23 C24 -176.6(2) . . . . ?
C96 N8 C103 C104 -132.5(2) . . . . ?
C96 N8 C103 C108 54.4(3) . . . . ?
C96 C97 C98 C99 176.7(2) . . . . ?
C96 C97 C102 C101 -176.6(2) . . . . ?
C96 C95 C88 N7 -13.5(4) . . . . ?
C96 C95 C88 C89 170.5(2) . . . . ?
C43 C42 C41 C34 -175.4(2) . . . . ?
C43 C48 C47 C46 0.8(4) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C42 N4 C49 C54 -124.7(3) . . . . ?
C42 N4 C49 C50 61.2(3) . . . . ?
C42 C43 C48 C47 176.8(2) . . . . ?
C42 C43 C44 C45 -177.7(2) . . . . ?
C42 C41 C34 N3 -7.0(4) . . . . ?
C42 C41 C34 C35 178.0(2) . . . . ?
C97 C96 C95 C88 -169.0(2) . . . . ?
C97 C98 C99 C100 -0.5(4) . . . . ?
C97 C102 C101 C100 0.4(4) . . . . ?
C41 C34 C35 C40 -51.2(3) . . . . ?
C41 C34 C35 C36 126.4(2) . . . . ?
C82 N7 C88 C95 164.5(2) . . . . ?
C82 N7 C88 C89 -19.7(3) . . . . ?
C82 C83 C84 C85 -0.6(4) . . . . ?
C82 C87 C86 C85 -0.4(4) . . . . ?
C28 N3 C34 C41 166.6(2) . . . . ?
C28 N3 C34 C35 -18.6(3) . . . . ?
C28 C33 C32 C31 2.3(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C76 N6 C69 C70 -18.7(3) . . . . ?
C76 N6 C69 C68 168.4(2) . . . . ?
C76 C77 C78 C79 0.6(4) . . . . ?
C83 C82 C87 C86 1.8(4) . . . . ?
C83 C84 C85 Cl7 -178.29(19) . . . . ?
C83 C84 C85 C86 2.1(4) . . . . ?
C95 C96 C97 C98 -141.5(2) . . . . ?
C95 C96 C97 C102 34.7(3) . . . . ?
C95 C88 C89 C90 -50.4(3) . . . . ?
C95 C88 C89 C94 124.5(3) . . . . ?
C103 N8 C96 C97 24.0(3) . . . . ?
C103 N8 C96 C95 -160.0(2) . . . . ?
C103 C104 C105 C106 1.4(4) . . . . ?
C69 N6 C76 C81 146.2(2) . . . . ?
C69 N6 C76 C77 -37.6(4) . . . . ?
C69 C70 C71 C72 -173.7(3) . . . . ?
C69 C70 C75 C74 174.1(3) . . . . ?
C62 C61 C68 C69 -178.1(2) . . . . ?
C62 C67 C66 C65 1.5(5) . . . . ?
C62 C63 C64 C65 1.2(5) . . . . ?
C1 N1 C7 C8 -20.1(3) . . . . ?
C1 N1 C7 C14 167.3(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C5 C4 0.0(5) . . . . ?
C48 C43 C42 N4 42.9(3) . . . . ?
C48 C43 C42 C41 -133.6(2) . . . . ?
C48 C43 C44 C45 -1.1(3) . . . . ?
C48 C47 C46 C45 -1.0(4) . . . . ?
C40 C35 C36 C37 -0.5(4) . . . . ?
C40 C39 C38 C37 -0.4(4) . . . . ?
C98 C97 C102 C101 -0.4(4) . . . . ?
C98 C99 C100 C101 0.5(4) . . . . ?
C49 N4 C42 C43 12.1(3) . . . . ?
C49 N4 C42 C41 -171.7(2) . . . . ?
C49 C54 C53 C52 1.8(4) . . . . ?
C49 C50 C51 C52 0.4(4) . . . . ?
C44 C43 C42 N4 -140.6(2) . . . . ?
C44 C43 C42 C41 43.0(3) . . . . ?
C44 C43 C48 C47 0.2(3) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C61 N5 C55 C60 58.1(3) . . . . ?
C61 N5 C55 C56 -127.7(3) . . . . ?
C61 C62 C67 C66 -177.8(3) . . . . ?
C61 C62 C63 C64 176.4(3) . . . . ?
C88 N7 C82 C83 -43.3(3) . . . . ?
C88 N7 C82 C87 142.2(2) . . . . ?
C88 C89 C90 C91 175.4(2) . . . . ?
C88 C89 C94 C93 -174.9(2) . . . . ?
C104 C103 C108 C107 2.3(4) . . . . ?
C104 C105 C106 Cl8 -177.58(19) . . . . ?
C104 C105 C106 C107 1.2(4) . . . . ?
C33 C28 C29 C30 1.9(4) . . . . ?
C33 C32 C31 Cl3 179.2(2) . . . . ?
C33 C32 C31 C30 -0.9(4) . . . . ?
C16 C15 C14 C7 -176.5(3) . . . . ?
C16 C21 C20 C19 0.8(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C70 C69 C68 C61 -169.7(2) . . . . ?
C70 C71 C72 C73 -0.7(4) . . . . ?
C70 C75 C74 C73 -0.4(4) . . . . ?
C102 C97 C98 C99 0.4(4) . . . . ?
C102 C101 C100 C99 -0.4(4) . . . . ?
C80 C79 C78 C77 2.4(4) . . . . ?
C34 N3 C28 C33 -41.8(3) . . . . ?
C34 N3 C28 C29 146.3(2) . . . . ?
C34 C35 C36 C37 -178.2(2) . . . . ?
C8 C7 C14 C15 -170.3(3) . . . . ?
C8 C13 C12 C11 -0.3(5) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C89 C90 C91 C92 -0.8(4) . . . . ?
C60 C55 C56 C57 2.0(4) . . . . ?
C2 C1 C6 C5 -4.4(4) . . . . ?
C2 C3 C4 Cl1 176.8(2) . . . . ?
C2 C3 C4 C5 -3.5(5) . . . . ?
C7 N1 C1 C2 141.3(2) . . . . ?
C7 N1 C1 C6 -42.4(4) . . . . ?
C7 C8 C13 C12 -173.4(3) . . . . ?
C7 C8 C9 C10 173.1(2) . . . . ?
C81 C76 C77 C78 -3.1(4) . . . . ?
C81 C80 C79 Cl5 177.5(2) . . . . ?
C81 C80 C79 C78 -2.6(4) . . . . ?
C55 N5 C61 C62 11.5(3) . . . . ?
C55 N5 C61 C68 -173.7(2) . . . . ?
C55 C60 C59 C58 0.0(4) . . . . ?
C54 C49 C50 C51 1.3(4) . . . . ?
C68 C69 C70 C71 123.7(3) . . . . ?
C68 C69 C70 C75 -50.4(3) . . . . ?
C57 C58 C59 C60 1.5(4) . . . . ?
C15 N2 C22 C27 78.0(3) . . . . ?
C15 N2 C22 C23 -107.0(3) . . . . ?
C15 C16 C21 C20 175.6(3) . . . . ?
C15 C16 C17 C18 -176.2(3) . . . . ?
C35 C40 C39 C38 0.1(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C26 C25 C24 C23 -0.2(4) . . . . ?
C92 C93 C94 C89 -0.5(4) . . . . ?
C90 C89 C94 C93 0.0(4) . . . . ?
C58 C57 C56 C55 -0.6(4) . . . . ?
C53 C52 C51 C50 -1.1(4) . . . . ?
C77 C76 C81 C80 3.0(4) . . . . ?
C59 C60 C55 N5 172.4(2) . . . . ?
C59 C60 C55 C56 -1.7(4) . . . . ?
C39 C40 C35 C34 177.9(2) . . . . ?
C39 C40 C35 C36 0.3(4) . . . . ?
C39 C38 C37 C36 0.2(4) . . . . ?
C22 N2 C15 C16 5.2(4) . . . . ?
C22 N2 C15 C14 -178.7(2) . . . . ?
C106 C107 C108 C103 0.2(4) . . . . ?
C27 C26 C25 Cl2 179.5(2) . . . . ?
C27 C26 C25 C24 0.1(4) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
C6 C1 C2 C3 4.8(4) . . . . ?
C6 C5 C4 Cl1 -176.3(3) . . . . ?
C6 C5 C4 C3 4.0(5) . . . . ?
C91 C92 C93 C94 0.4(4) . . . . ?
C71 C70 C75 C74 -0.1(4) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C25 C26 C27 C22 -0.7(4) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C79 C80 C81 C76 -0.2(4) . . . . ?
C93 C92 C91 C90 0.2(4) . . . . ?
C94 C89 C90 C91 0.6(4) . . . . ?
C75 C70 C71 C72 0.6(4) . . . . ?
C75 C74 C73 C72 0.4(5) . . . . ?
C50 C49 C54 C53 -2.4(4) . . . . ?
C56 C57 C58 Cl6 176.7(2) . . . . ?
C56 C57 C58 C59 -1.2(4) . . . . ?
C13 C8 C7 N1 -46.7(3) . . . . ?
C13 C8 C7 C14 126.5(3) . . . . ?
C13 C8 C9 C10 -1.2(4) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?
C87 C82 C83 C84 -1.3(3) . . . . ?
C87 C86 C85 Cl7 178.8(2) . . . . ?
C87 C86 C85 C84 -1.6(5) . . . . ?
C108 C103 C104 C105 -3.1(4) . . . . ?
C108 C107 C106 Cl8 176.80(19) . . . . ?
C108 C107 C106 C105 -2.0(4) . . . . ?
C29 C28 C33 C32 -2.7(4) . . . . ?
C29 C30 C31 Cl3 -180.0(2) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C51 C52 C53 C54 0.0(4) . . . . ?
C21 C16 C15 N2 61.1(4) . . . . ?
C21 C16 C15 C14 -115.4(3) . . . . ?
C21 C16 C17 C18 -0.2(5) . . . . ?
C67 C62 C61 N5 -128.8(3) . . . . ?
C67 C62 C61 C68 56.0(3) . . . . ?
C67 C62 C63 C64 0.2(4) . . . . ?
C67 C66 C65 C64 -0.2(5) . . . . ?
C23 C22 C27 C26 1.5(4) . . . . ?
C63 C62 C61 N5 55.0(4) . . . . ?
C63 C62 C61 C68 -120.2(3) . . . . ?
C63 C62 C67 C66 -1.5(4) . . . . ?
C63 C64 C65 C66 -1.2(5) . . . . ?
C9 C8 C7 N1 139.0(2) . . . . ?
C9 C8 C7 C14 -47.8(3) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C17 C16 C15 N2 -123.0(3) . . . . ?
C17 C16 C15 C14 60.5(3) . . . . ?
C17 C16 C21 C20 -0.4(5) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.398 0.000 0.000 634.1 155.0 ?
2 -0.588 0.000 0.500 634.1 155.0 ?
3 -0.186 0.500 0.000 634.1 155.0 ?
4 -0.785 0.500 0.500 634.1 155.0 ?
5 0.066 0.562 0.126 7.9 0.0 ?
6 0.066 0.937 0.626 7.9 0.0 ?
7 0.434 0.063 0.126 7.9 0.0 ?
8 0.434 0.438 0.626 7.9 0.0 ?
9 0.566 0.562 0.374 7.9 0.0 ?
10 0.566 0.937 0.874 7.9 0.0 ?
11 0.934 0.063 0.374 7.9 0.0 ?
12 0.934 0.438 0.874 7.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# 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_Zn-2a
_database_code_depnum_ccdc_archive 'CCDC 2033508'
loop_
_audit_author_name
_audit_author_address
'KIRTI SINGH'
;IISER MOHALI
India
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 N4 Zn'
_chemical_formula_sum            'C54 H42 N4 Zn'
_chemical_formula_weight         812.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.5494(6)
_cell_length_b                   10.5308(3)
_cell_length_c                   19.1721(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.179(3)
_cell_angle_gamma                90
_cell_volume                     4178.47(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.6310
_cell_measurement_theta_min      2.8900
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.825
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 101.10   0.30   20.00    --   29.89  54.00 150.00  427
  2  ω    -52.00 -25.00   0.30   20.00    --   29.89  54.00-120.00   90
  3  ω    -51.00 103.80   0.30   20.00    --   29.89  54.00-150.00  516
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135247000
_diffrn_orient_matrix_UB_12      -0.0375522000
_diffrn_orient_matrix_UB_13      0.0227971000
_diffrn_orient_matrix_UB_21      0.0290918000
_diffrn_orient_matrix_UB_22      -0.0353842000
_diffrn_orient_matrix_UB_23      0.0112530000
_diffrn_orient_matrix_UB_31      0.0120510000
_diffrn_orient_matrix_UB_32      0.0433080000
_diffrn_orient_matrix_UB_33      0.0289396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5724
_reflns_number_total             7335
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+1.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C21(H21), C23(H23), C13(H13), C17(H17), C6(H6), C27(H27),
 C24(H24), C9(H9), C18(H18), C19(H19), C20(H20), C5(H5), C25(H25), C12(H12),
 C3(H3), C26(H26), C10(H10), C11(H11), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.33544(2) 0.7500 0.03517(8) Uani 1 2 d S T P . .
N2 N 0.54779(6) 0.42276(11) 0.68884(6) 0.0364(2) Uani 1 1 d . . . . .
N1 N 0.44202(5) 0.23694(11) 0.66882(6) 0.0369(2) Uani 1 1 d . . . . .
C1 C 0.37730(7) 0.21465(13) 0.67003(8) 0.0375(3) Uani 1 1 d . . . . .
C15 C 0.55217(6) 0.36827(13) 0.62760(7) 0.0342(2) Uani 1 1 d . . . . .
C16 C 0.60115(6) 0.41165(13) 0.59006(7) 0.0354(3) Uani 1 1 d . . . . .
C2 C 0.32551(7) 0.25339(15) 0.61278(9) 0.0459(3) Uani 1 1 d . . . . .
H2 H 0.3330 0.2846 0.5705 0.055 Uiso 1 1 calc R . . . .
C7 C 0.46123(6) 0.20823(13) 0.61023(7) 0.0356(3) Uani 1 1 d . . . . .
C14 C 0.51553(7) 0.26259(13) 0.59510(7) 0.0381(3) Uani 1 1 d . . . . .
H14 H 0.5292 0.2232 0.5585 0.046 Uiso 1 1 calc R . . . .
C22 C 0.57505(7) 0.54456(13) 0.71147(7) 0.0371(3) Uani 1 1 d . . . . .
C8 C 0.42638(7) 0.10806(13) 0.55859(8) 0.0382(3) Uani 1 1 d . . . . .
C21 C 0.66673(7) 0.41331(15) 0.62666(8) 0.0441(3) Uani 1 1 d . . . . .
H21 H 0.6802 0.3989 0.6765 0.053 Uiso 1 1 calc R . . . .
C23 C 0.62407(9) 0.55638(16) 0.77596(8) 0.0493(4) Uani 1 1 d . . . . .
H23 H 0.6418 0.4842 0.8019 0.059 Uiso 1 1 calc R . . . .
C13 C 0.40799(9) 0.12684(17) 0.48399(9) 0.0499(4) Uani 1 1 d . . . . .
H13 H 0.4172 0.2035 0.4650 0.060 Uiso 1 1 calc R . . . .
C17 C 0.58242(8) 0.43670(15) 0.51597(8) 0.0448(3) Uani 1 1 d . . . . .
H17 H 0.5388 0.4357 0.4907 0.054 Uiso 1 1 calc R . . . .
C6 C 0.36523(9) 0.16653(15) 0.73270(9) 0.0492(4) Uani 1 1 d . . . . .
H6 H 0.3992 0.1395 0.7714 0.059 Uiso 1 1 calc R . . . .
C27 C 0.54915(9) 0.65344(15) 0.67420(10) 0.0531(4) Uani 1 1 d . . . . .
H27 H 0.5164 0.6470 0.6310 0.064 Uiso 1 1 calc R . . . .
C24 C 0.64655(11) 0.67591(18) 0.80174(10) 0.0603(5) Uani 1 1 d . . . . .
H24 H 0.6797 0.6831 0.8447 0.072 Uiso 1 1 calc R . . . .
C9 C 0.41326(9) -0.00857(15) 0.58571(10) 0.0519(4) Uani 1 1 d . . . . .
H9 H 0.4258 -0.0230 0.6355 0.062 Uiso 1 1 calc R . . . .
C18 C 0.62785(10) 0.46317(17) 0.47915(9) 0.0569(4) Uani 1 1 d . . . . .
H18 H 0.6146 0.4819 0.4298 0.068 Uiso 1 1 calc R . . . .
C19 C 0.69248(10) 0.46170(18) 0.51555(11) 0.0599(5) Uani 1 1 d . . . . .
H19 H 0.7231 0.4777 0.4907 0.072 Uiso 1 1 calc R . . . .
C20 C 0.71200(8) 0.43644(17) 0.58904(11) 0.0563(4) Uani 1 1 d . . . . .
H20 H 0.7558 0.4349 0.6135 0.068 Uiso 1 1 calc R . . . .
C5 C 0.30162(11) 0.15942(19) 0.73665(12) 0.0658(6) Uani 1 1 d . . . . .
H5 H 0.2935 0.1270 0.7784 0.079 Uiso 1 1 calc R . . . .
C25 C 0.62050(10) 0.78334(18) 0.76465(11) 0.0613(5) Uani 1 1 d . . . . .
H25 H 0.6356 0.8630 0.7825 0.074 Uiso 1 1 calc R . . . .
C12 C 0.37592(10) 0.0318(2) 0.43765(11) 0.0635(5) Uani 1 1 d . . . . .
H12 H 0.3634 0.0453 0.3877 0.076 Uiso 1 1 calc R . . . .
C3 C 0.26280(8) 0.24585(19) 0.61819(12) 0.0628(5) Uani 1 1 d . . . . .
H3 H 0.2285 0.2724 0.5797 0.075 Uiso 1 1 calc R . . . .
C26 C 0.57186(11) 0.77252(17) 0.70099(12) 0.0622(5) Uani 1 1 d . . . . .
H26 H 0.5540 0.8452 0.6757 0.075 Uiso 1 1 calc R . . . .
C10 C 0.38177(10) -0.10304(17) 0.53920(13) 0.0660(5) Uani 1 1 d . . . . .
H10 H 0.3735 -0.1808 0.5578 0.079 Uiso 1 1 calc R . . . .
C11 C 0.36256(10) -0.08242(18) 0.46536(13) 0.0667(5) Uani 1 1 d . . . . .
H11 H 0.3406 -0.1455 0.4342 0.080 Uiso 1 1 calc R . . . .
C4 C 0.25117(10) 0.1990(2) 0.68060(14) 0.0728(6) Uani 1 1 d . . . . .
H4 H 0.2091 0.1945 0.6844 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.9884(10) 2_656 ?
Zn1 N2 1.9884(11) . ?
Zn1 N1 1.9940(11) . ?
Zn1 N1 1.9940(11) 2_656 ?
N2 C15 1.3336(16) . ?
N2 C22 1.4271(17) . ?
N1 C1 1.4208(16) . ?
N1 C7 1.3356(16) . ?
C1 C2 1.391(2) . ?
C1 C6 1.394(2) . ?
C15 C16 1.5047(17) . ?
C15 C14 1.4057(19) . ?
C16 C21 1.392(2) . ?
C16 C17 1.3894(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(2) . ?
C7 C14 1.4036(18) . ?
C7 C8 1.4975(19) . ?
C14 H14 0.9300 . ?
C22 C23 1.390(2) . ?
C22 C27 1.384(2) . ?
C8 C13 1.388(2) . ?
C8 C9 1.393(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.396(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.391(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.364(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C26 H26 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 124.91(7) 2_656 . ?
N2 Zn1 N1 95.46(4) 2_656 2_656 ?
N2 Zn1 N1 112.71(5) . 2_656 ?
N2 Zn1 N1 112.71(5) 2_656 . ?
N2 Zn1 N1 95.46(4) . . ?
N1 Zn1 N1 117.30(7) 2_656 . ?
C15 N2 Zn1 119.71(9) . . ?
C15 N2 C22 122.03(11) . . ?
C22 N2 Zn1 118.25(8) . . ?
C1 N1 Zn1 118.53(8) . . ?
C7 N1 Zn1 120.03(9) . . ?
C7 N1 C1 120.81(11) . . ?
C2 C1 N1 120.94(13) . . ?
C2 C1 C6 119.05(14) . . ?
C6 C1 N1 119.61(14) . . ?
N2 C15 C16 121.44(12) . . ?
N2 C15 C14 124.20(11) . . ?
C14 C15 C16 114.24(11) . . ?
C21 C16 C15 120.77(12) . . ?
C17 C16 C15 120.26(13) . . ?
C17 C16 C21 118.55(12) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.59(16) . . ?
C3 C2 H2 119.7 . . ?
N1 C7 C14 123.58(12) . . ?
N1 C7 C8 119.96(11) . . ?
C14 C7 C8 116.37(11) . . ?
C15 C14 H14 115.5 . . ?
C7 C14 C15 128.97(12) . . ?
C7 C14 H14 115.5 . . ?
C23 C22 N2 119.83(13) . . ?
C27 C22 N2 121.01(13) . . ?
C27 C22 C23 118.84(14) . . ?
C13 C8 C7 121.84(13) . . ?
C13 C8 C9 118.74(14) . . ?
C9 C8 C7 119.40(14) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.17(15) . . ?
C20 C21 H21 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.06(16) . . ?
C24 C23 H23 120.0 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.35(16) . . ?
C12 C13 H13 119.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.92(15) . . ?
C18 C17 H17 119.5 . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.23(18) . . ?
C5 C6 H6 120.4 . . ?
C22 C27 H27 119.8 . . ?
C22 C27 C26 120.44(17) . . ?
C26 C27 H27 119.8 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.76(18) . . ?
C25 C24 H24 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.56(17) . . ?
C10 C9 H9 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.96(16) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.92(14) . . ?
C20 C19 H19 120.0 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.44(16) . . ?
C19 C20 H20 119.8 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.34(18) . . ?
C4 C5 H5 119.3 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.55(17) . . ?
C26 C25 H25 120.2 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.20(19) . . ?
C11 C12 H12 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.11(19) . . ?
C4 C3 H3 119.9 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.35(18) . . ?
C25 C26 H26 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.19(17) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.94(17) . . ?
C10 C11 H11 120.0 . . ?
C5 C4 C3 119.67(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C15 C16 -163.78(10) . . . . ?
Zn1 N2 C15 C14 12.08(19) . . . . ?
Zn1 N2 C22 C23 64.55(16) . . . . ?
Zn1 N2 C22 C27 -108.80(14) . . . . ?
Zn1 N1 C1 C2 122.82(13) . . . . ?
Zn1 N1 C1 C6 -49.82(17) . . . . ?
Zn1 N1 C7 C14 -12.22(19) . . . . ?
Zn1 N1 C7 C8 164.36(10) . . . . ?
N2 C15 C16 C21 56.45(19) . . . . ?
N2 C15 C16 C17 -131.04(15) . . . . ?
N2 C15 C14 C7 12.6(2) . . . . ?
N2 C22 C23 C24 -173.91(15) . . . . ?
N2 C22 C27 C26 173.36(15) . . . . ?
N1 C1 C2 C3 -171.87(15) . . . . ?
N1 C1 C6 C5 172.26(15) . . . . ?
N1 C7 C14 C15 -12.5(2) . . . . ?
N1 C7 C8 C13 133.28(15) . . . . ?
N1 C7 C8 C9 -48.3(2) . . . . ?
C1 N1 C7 C14 158.57(14) . . . . ?
C1 N1 C7 C8 -24.9(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C15 N2 C22 C23 -117.11(16) . . . . ?
C15 N2 C22 C27 69.54(19) . . . . ?
C15 C16 C21 C20 171.06(14) . . . . ?
C15 C16 C17 C18 -172.87(15) . . . . ?
C16 C15 C14 C7 -171.28(14) . . . . ?
C16 C21 C20 C19 1.9(3) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C7 N1 C1 C2 -48.1(2) . . . . ?
C7 N1 C1 C6 139.26(14) . . . . ?
C7 C8 C13 C12 179.78(15) . . . . ?
C7 C8 C9 C10 -179.33(15) . . . . ?
C14 C15 C16 C21 -119.80(15) . . . . ?
C14 C15 C16 C17 52.72(18) . . . . ?
C14 C7 C8 C13 -49.9(2) . . . . ?
C14 C7 C8 C9 128.53(15) . . . . ?
C22 N2 C15 C16 17.9(2) . . . . ?
C22 N2 C15 C14 -166.24(14) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?
C8 C7 C14 C15 170.83(14) . . . . ?
C8 C13 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C21 C16 C17 C18 -0.2(2) . . . . ?
C23 C22 C27 C26 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C13 C8 C9 C10 -0.9(2) . . . . ?
C13 C12 C11 C10 -0.8(3) . . . . ?
C17 C16 C21 C20 -1.6(2) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C6 C5 C4 C3 0.7(3) . . . . ?
C27 C22 C23 C24 -0.4(2) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C9 C8 C13 C12 1.3(2) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.917
