# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_gr-90-72
_database_code_depnum_ccdc_archive 'CCDC 2257697'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 I2 N5 O Zn'
_chemical_formula_sum            'C19 H15 I2 N5 O Zn'
_chemical_formula_weight         648.53
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0224(11)
_cell_length_b                   18.493(2)
_cell_length_c                   11.1411(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.797(4)
_cell_angle_gamma                90
_cell_volume                     2028.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.456
_diffrn_reflns_theta_max         24.456
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             3354
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+4.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C31-C32
 1.44 with sigma of 0.02
 O2-N9
 1.34 with sigma of 0.02
 I3-Zn2 \\sim I1-Zn1 \\sim I2-Zn1 \\sim I4-Zn2
 with sigma of 0.02
 C25-C24 \\sim C6-C5
 with sigma of 0.02
 C14-C15 \\sim C33-C34
 with sigma of 0.02
 C11-C10 \\sim C30-C29
 with sigma of 0.02
 N9-C34 \\sim C34-N8
 with sigma of 0.02
 C28-C30 \\sim C30-N7
 with sigma of 0.02
 C31-C29 \\sim C29-N8
 with sigma of 0.02
 C30-C32 \\sim C32-N9
 with sigma of 0.02
 C23-C25 \\sim C25-N6
 with sigma of 0.02
 C26-C24 \\sim C24-N7
 with sigma of 0.02
3. Restrained planarity
 C33, N9, N8, C31, C30, C32, O2
 with sigma of 0.1
 C28, C29, N7, C30
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(C29) = Uiso(N8) = Uiso(N7) = Uiso(N6) = Uiso(C30) = Uiso(C33) = Uiso(C25)
= Uiso(C24) = Uiso(C20) = Uiso(C31) = Uiso(C34) = Uiso(N9) = Uiso(C28) =
Uiso(C26) = Uiso(C23) = Uiso(C21) = Uiso(C32) = Uiso(N10) = Uiso(C35) =
Uiso(O2) = Uiso(C27) = Uiso(C22) = Uiso(C38) = Uiso(C36) = Uiso(C37)
5. Others
 Sof(Zn2)=Sof(C34)=Sof(N10)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=Sof(C36)=
 Sof(H36)=Sof(C35)=Sof(H35)=Sof(O2)=Sof(H2A)=Sof(C30)=Sof(C31)=Sof(N9)=Sof(C33)=
 Sof(N8)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C29)=Sof(N7)=Sof(C25)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C24)=Sof(N6)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=
 Sof(I4)=Sof(I3)=1-FVAR(1)
 Sof(I1)=Sof(I2)=Sof(Zn1)=Sof(N5)=Sof(O1)=Sof(H1)=Sof(N3)=Sof(N2)=Sof(N1)=
 Sof(N4)=Sof(C5)=Sof(C4)=Sof(H4)=Sof(C15)=Sof(C10)=Sof(C11)=Sof(C16)=Sof(H16)=
 Sof(C14)=Sof(C19)=Sof(H19)=Sof(C6)=Sof(C3)=Sof(H3)=Sof(C18)=Sof(H18)=Sof(C17)=
 Sof(H17)=Sof(C7)=Sof(H7)=Sof(C2)=Sof(H2)=Sof(C12)=Sof(C9)=Sof(H9)=Sof(C1)=
 Sof(H1A)=Sof(C8)=Sof(H8)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C19(H19), C3(H3), C18(H18), C17(H17), C7(H7), C2(H2),
 C9(H9), C1(H1A), C8(H8), C38(H38), C37(H37), C36(H36), C35(H35), C26(H26),
 C27(H27), C28(H28), C20(H20), C21(H21), C22(H22), C23(H23)
6.b Fitted pentagon refined as free rotating group:
 C30(C31,N9,C33,N8)
6.c Fitted hexagon refined as free rotating group:
 C34(N10,C38,C37,C36,C35), C29(N7,C25,C26,C27,C28), C24(N6,C20,C21,C22,C23)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C32(H32A,H32B,H32C)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_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
I1 I 0.5827(3) 0.12740(16) 0.3764(2) 0.0497(8) Uani 0.809(3) 1 d D . P A 1
I2 I 0.8231(7) 0.1117(3) 0.7626(4) 0.0450(6) Uani 0.809(3) 1 d D . P A 1
Zn1 Zn 0.65699(10) 0.18030(4) 0.59335(7) 0.0285(3) Uani 0.809(3) 1 d D . P A 1
N5 N 1.1244(7) 0.2443(4) 0.4486(9) 0.0320(16) Uani 0.809(3) 1 d . . P A 1
O1 O 1.0696(6) 0.3737(3) 0.4943(5) 0.0411(14) Uani 0.809(3) 1 d . . P A 1
H1 H 1.125320 0.341316 0.484452 0.062 Uiso 0.809(3) 1 calc R U P A 1
N3 N 0.8010(6) 0.2629(3) 0.5467(6) 0.0264(14) Uani 0.809(3) 1 d . . P A 1
N2 N 0.5659(6) 0.2773(4) 0.6244(6) 0.0303(15) Uani 0.809(3) 1 d . . P A 1
N1 N 0.4695(6) 0.1504(3) 0.6624(6) 0.0296(15) Uani 0.809(3) 1 d . . P A 1
N4 N 0.9532(6) 0.3421(4) 0.5212(5) 0.0310(15) Uani 0.809(3) 1 d . . P A 1
C5 C 0.3940(9) 0.2057(4) 0.6867(9) 0.0260(17) Uani 0.809(3) 1 d D . P A 1
C4 C 0.2753(9) 0.1936(5) 0.7325(9) 0.033(2) Uani 0.809(3) 1 d . . P A 1
H4 H 0.222348 0.233299 0.750858 0.040 Uiso 0.809(3) 1 calc R U P A 1
C15 C 1.0101(8) 0.2160(4) 0.4809(9) 0.0309(19) Uani 0.809(3) 1 d D . P A 1
C10 C 0.6233(8) 0.3391(4) 0.6003(8) 0.0302(18) Uani 0.809(3) 1 d D . P A 1
C11 C 0.7563(7) 0.3313(4) 0.5676(7) 0.0274(17) Uani 0.809(3) 1 d D . P A 1
C16 C 0.9826(8) 0.1409(5) 0.4735(8) 0.0362(19) Uani 0.809(3) 1 d . . P A 1
H16 H 0.900345 0.122104 0.491411 0.043 Uiso 0.809(3) 1 calc R U P A 1
C14 C 0.9235(7) 0.2700(4) 0.5170(6) 0.0268(17) Uani 0.809(3) 1 d D . P A 1
C19 C 1.2118(8) 0.1988(5) 0.4145(8) 0.037(2) Uani 0.809(3) 1 d . . P A 1
H19 H 1.291793 0.217838 0.392249 0.044 Uiso 0.809(3) 1 calc R U P A 1
C6 C 0.4445(8) 0.2786(4) 0.6590(7) 0.0311(18) Uani 0.809(3) 1 d D . P A 1
C3 C 0.2357(8) 0.1243(5) 0.7506(7) 0.0334(18) Uani 0.809(3) 1 d . . P A 1
H3 H 0.154874 0.115290 0.781063 0.040 Uiso 0.809(3) 1 calc R U P A 1
C18 C 1.1928(8) 0.1255(5) 0.4098(7) 0.0352(19) Uani 0.809(3) 1 d . . P A 1
H18 H 1.259359 0.094959 0.385819 0.042 Uiso 0.809(3) 1 calc R U P A 1
C17 C 1.0780(9) 0.0962(5) 0.4397(8) 0.0388(19) Uani 0.809(3) 1 d . . P A 1
H17 H 1.064576 0.045362 0.437093 0.047 Uiso 0.809(3) 1 calc R U P A 1
C7 C 0.3750(9) 0.3412(5) 0.6696(8) 0.043(2) Uani 0.809(3) 1 d . . P A 1
H7 H 0.291441 0.340554 0.698196 0.052 Uiso 0.809(3) 1 calc R U P A 1
C2 C 0.3143(10) 0.0682(5) 0.7242(9) 0.043(2) Uani 0.809(3) 1 d . . P A 1
H2 H 0.288738 0.019667 0.736339 0.051 Uiso 0.809(3) 1 calc R U P A 1
C12 C 0.8545(7) 0.3829(4) 0.5552(6) 0.0297(17) Uani 0.809(3) 1 d . . P A 1
C9 C 0.5578(8) 0.4055(5) 0.6055(7) 0.041(2) Uani 0.809(3) 1 d . . P A 1
H9 H 0.599215 0.449395 0.587814 0.049 Uiso 0.809(3) 1 calc R U P A 1
C1 C 0.4309(8) 0.0827(5) 0.6799(8) 0.039(2) Uani 0.809(3) 1 d . . P A 1
H1A H 0.485059 0.043660 0.661292 0.047 Uiso 0.809(3) 1 calc R U P A 1
C8 C 0.4293(8) 0.4052(4) 0.6376(7) 0.040(2) Uani 0.809(3) 1 d . . P A 1
H8 H 0.379737 0.449043 0.637383 0.048 Uiso 0.809(3) 1 calc R U P A 1
C13 C 0.8666(9) 0.4611(4) 0.5742(8) 0.042(2) Uani 0.809(3) 1 d . . P A 1
H13A H 0.962732 0.474129 0.597767 0.064 Uiso 0.809(3) 1 calc R U P A 1
H13B H 0.818206 0.475313 0.639130 0.064 Uiso 0.809(3) 1 calc R U P A 1
H13C H 0.827067 0.486126 0.498321 0.064 Uiso 0.809(3) 1 calc R U P A 1
Zn2 Zn 0.7535(4) 0.1849(2) 0.5658(3) 0.0341(14) Uani 0.191(3) 1 d D . P A 2
C34 C 0.396(4) 0.1949(17) 0.686(5) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
N10 N 0.277(4) 0.2138(13) 0.725(5) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
C38 C 0.194(3) 0.1603(19) 0.759(3) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H38 H 0.112386 0.173226 0.785737 0.070 Uiso 0.191(3) 1 calc R U P A 2
C37 C 0.229(4) 0.0879(16) 0.752(4) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H37 H 0.172008 0.051372 0.775148 0.070 Uiso 0.191(3) 1 calc R U P A 2
C36 C 0.348(4) 0.0691(13) 0.713(4) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H36 H 0.371991 0.019585 0.708348 0.070 Uiso 0.191(3) 1 calc R U P A 2
C35 C 0.431(4) 0.123(2) 0.679(5) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H35 H 0.512353 0.109652 0.652136 0.070 Uiso 0.191(3) 1 calc R U P A 2
O2 O 0.297(2) 0.3455(16) 0.679(3) 0.058(4) Uiso 0.191(3) 1 d D . P A 2
H2A H 0.266045 0.310306 0.713531 0.087 Uiso 0.191(3) 1 calc R U P A 2
C30 C 0.628(2) 0.3312(12) 0.610(4) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
C31 C 0.515(2) 0.3747(11) 0.623(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
N9 N 0.4132(19) 0.3286(14) 0.655(2) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
C33 C 0.464(3) 0.2567(13) 0.660(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
N8 N 0.596(3) 0.2583(12) 0.633(4) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
C32 C 0.500(3) 0.4513(14) 0.607(3) 0.058(4) Uiso 0.191(3) 1 d D . P A 2
H32A H 0.519753 0.475238 0.686759 0.087 Uiso 0.191(3) 1 calc R U P A 2
H32B H 0.407244 0.462544 0.566287 0.087 Uiso 0.191(3) 1 calc R U P A 2
H32C H 0.564145 0.468512 0.556510 0.087 Uiso 0.191(3) 1 calc R U P A 2
C29 C 0.749(2) 0.3477(11) 0.575(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
N7 N 0.821(3) 0.2881(10) 0.546(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
C25 C 0.948(3) 0.2975(11) 0.516(4) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
C26 C 1.003(2) 0.3665(13) 0.515(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
H26 H 1.090349 0.372908 0.494603 0.070 Uiso 0.191(3) 1 calc R U P A 2
C27 C 0.931(2) 0.4260(11) 0.545(3) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H27 H 0.968725 0.473134 0.543995 0.070 Uiso 0.191(3) 1 calc R U P A 2
C28 C 0.804(2) 0.4166(10) 0.575(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
H28 H 0.754333 0.457311 0.594657 0.070 Uiso 0.191(3) 1 calc R U P A 2
C24 C 1.017(4) 0.2319(13) 0.482(5) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
N6 N 0.953(3) 0.1657(14) 0.490(3) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
C20 C 1.013(4) 0.1025(13) 0.458(3) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H20 H 0.970010 0.057234 0.463702 0.070 Uiso 0.191(3) 1 calc R U P A 2
C21 C 1.137(4) 0.1055(16) 0.419(4) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H21 H 1.178314 0.062339 0.398010 0.070 Uiso 0.191(3) 1 calc R U P A 2
C22 C 1.201(3) 0.1718(19) 0.412(5) 0.058(4) Uiso 0.191(3) 1 d G . P A 2
H22 H 1.285176 0.173826 0.385195 0.070 Uiso 0.191(3) 1 calc R U P A 2
C23 C 1.140(4) 0.2349(16) 0.443(6) 0.058(4) Uiso 0.191(3) 1 d DG . P A 2
H23 H 1.183734 0.280208 0.438071 0.070 Uiso 0.191(3) 1 calc R U P A 2
I4 I 0.841(3) 0.1147(12) 0.7682(17) 0.055(5) Uani 0.191(3) 1 d D . P A 2
I3 I 0.5797(9) 0.1318(6) 0.3700(7) 0.025(2) Uani 0.191(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.585(3) . ?
I2 Zn1 2.601(4) . ?
Zn1 N3 2.228(6) . ?
Zn1 N2 2.072(6) . ?
Zn1 N1 2.229(6) . ?
N5 C15 1.368(9) . ?
N5 C19 1.321(10) . ?
O1 H1 0.8400 . ?
O1 N4 1.388(8) . ?
N3 C11 1.377(9) . ?
N3 C14 1.337(9) . ?
N2 C10 1.328(9) . ?
N2 C6 1.343(9) . ?
N1 C5 1.330(10) . ?
N1 C1 1.334(10) . ?
N4 C14 1.366(9) . ?
N4 C12 1.354(9) . ?
C5 C4 1.398(10) . ?
C5 C6 1.493(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.368(12) . ?
C15 C16 1.415(12) . ?
C15 C14 1.428(10) . ?
C10 C11 1.454(9) . ?
C10 C9 1.398(11) . ?
C11 C12 1.397(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(12) . ?
C19 H19 0.9500 . ?
C19 C18 1.368(11) . ?
C6 C7 1.368(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.368(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.369(11) . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.377(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.377(11) . ?
C12 C13 1.462(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.399(11) . ?
C1 H1A 0.9500 . ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Zn2 N8 2.31(2) . ?
Zn2 N7 2.051(19) . ?
Zn2 N6 2.34(3) . ?
Zn2 I4 2.608(14) . ?
Zn2 I3 2.708(9) . ?
C34 N10 1.3900 . ?
C34 C35 1.3900 . ?
C34 C33 1.38(2) . ?
N10 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
O2 H2A 0.8400 . ?
O2 N9 1.287(18) . ?
C30 C31 1.4200 . ?
C30 N8 1.4200 . ?
C30 C29 1.371(17) . ?
C31 N9 1.4200 . ?
C31 C32 1.432(19) . ?
N9 C33 1.4200 . ?
C33 N8 1.4200 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 N7 1.3900 . ?
C29 C28 1.3900 . ?
N7 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 C24 1.48(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C24 N6 1.3900 . ?
C24 C23 1.3900 . ?
N6 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 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
I1 Zn1 I2 121.77(13) . . ?
N3 Zn1 I1 97.27(18) . . ?
N3 Zn1 I2 98.6(2) . . ?
N3 Zn1 N1 151.1(2) . . ?
N2 Zn1 I1 115.2(2) . . ?
N2 Zn1 I2 123.0(2) . . ?
N2 Zn1 N3 76.7(2) . . ?
N2 Zn1 N1 74.4(2) . . ?
N1 Zn1 I1 96.61(18) . . ?
N1 Zn1 I2 95.5(2) . . ?
C19 N5 C15 117.7(7) . . ?
N4 O1 H1 109.5 . . ?
C11 N3 Zn1 110.2(4) . . ?
C14 N3 Zn1 142.2(5) . . ?
C14 N3 C11 107.1(6) . . ?
C10 N2 Zn1 119.3(5) . . ?
C10 N2 C6 119.5(6) . . ?
C6 N2 Zn1 120.9(5) . . ?
C5 N1 Zn1 115.3(5) . . ?
C5 N1 C1 120.0(6) . . ?
C1 N1 Zn1 124.7(5) . . ?
C14 N4 O1 126.2(6) . . ?
C12 N4 O1 120.9(6) . . ?
C12 N4 C14 112.9(6) . . ?
N1 C5 C4 120.5(7) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 124.4(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
N5 C15 C16 121.5(7) . . ?
N5 C15 C14 113.0(7) . . ?
C16 C15 C14 125.5(7) . . ?
N2 C10 C11 114.7(7) . . ?
N2 C10 C9 121.4(7) . . ?
C9 C10 C11 123.9(7) . . ?
N3 C11 C10 118.4(6) . . ?
N3 C11 C12 110.8(6) . . ?
C12 C11 C10 130.8(7) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(7) . . ?
C17 C16 H16 121.0 . . ?
N3 C14 N4 107.0(6) . . ?
N3 C14 C15 129.4(6) . . ?
N4 C14 C15 123.5(6) . . ?
N5 C19 H19 118.4 . . ?
N5 C19 C18 123.2(8) . . ?
C18 C19 H19 118.4 . . ?
N2 C6 C5 113.8(7) . . ?
N2 C6 C7 122.9(7) . . ?
C7 C6 C5 123.3(7) . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(8) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 119.4(8) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(7) . . ?
C8 C7 H7 120.9 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.4(9) . . ?
C1 C2 H2 120.3 . . ?
N4 C12 C11 102.2(6) . . ?
N4 C12 C13 123.1(7) . . ?
C11 C12 C13 134.6(7) . . ?
C10 C9 H9 121.0 . . ?
C10 C9 C8 118.0(8) . . ?
C8 C9 H9 121.0 . . ?
N1 C1 C2 121.6(8) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 Zn2 N6 152.6(9) . . ?
N8 Zn2 I4 98.9(11) . . ?
N8 Zn2 I3 95.6(10) . . ?
N7 Zn2 N8 75.3(9) . . ?
N7 Zn2 N6 77.4(9) . . ?
N7 Zn2 I4 119.4(12) . . ?
N7 Zn2 I3 115.2(11) . . ?
N6 Zn2 I4 93.6(11) . . ?
N6 Zn2 I3 96.8(9) . . ?
I4 Zn2 I3 125.3(7) . . ?
N10 C34 C35 120.0 . . ?
C33 C34 N10 109.8(19) . . ?
C33 C34 C35 130.2(19) . . ?
C38 N10 C34 120.0 . . ?
N10 C38 H38 120.0 . . ?
C37 C38 N10 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
N9 O2 H2A 109.5 . . ?
C31 C30 N8 108.0 . . ?
C29 C30 C31 132.0(8) . . ?
C29 C30 N8 120.0(8) . . ?
C30 C31 C32 127.6(9) . . ?
N9 C31 C30 108.0 . . ?
N9 C31 C32 124.4(9) . . ?
O2 N9 C31 129(2) . . ?
O2 N9 C33 123(2) . . ?
C31 N9 C33 108.0 . . ?
C34 C33 N9 126.8(9) . . ?
C34 C33 N8 125.2(9) . . ?
N8 C33 N9 108.0 . . ?
C30 N8 Zn2 108.2(10) . . ?
C33 N8 Zn2 141.5(11) . . ?
C33 N8 C30 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C29 N7 114.6(7) . . ?
C30 C29 C28 125.3(7) . . ?
N7 C29 C28 120.0 . . ?
C29 N7 Zn2 121.0(9) . . ?
C29 N7 C25 120.0 . . ?
C25 N7 Zn2 118.6(9) . . ?
N7 C25 C26 120.0 . . ?
N7 C25 C24 116.7(7) . . ?
C26 C25 C24 123.3(7) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
N6 C24 C25 118.0(8) . . ?
N6 C24 C23 120.0 . . ?
C23 C24 C25 122.0(8) . . ?
C24 N6 Zn2 108.7(11) . . ?
C24 N6 C20 120.0 . . ?
C20 N6 Zn2 131.3(11) . . ?
N6 C20 H20 120.0 . . ?
C21 C20 N6 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?

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 N3 C11 C10 -6.9(8) . . . . ?
Zn1 N3 C11 C12 171.7(5) . . . . ?
Zn1 N3 C14 N4 -169.9(6) . . . . ?
Zn1 N3 C14 C15 13.0(13) . . . . ?
Zn1 N2 C10 C11 -7.2(9) . . . . ?
Zn1 N2 C10 C9 172.1(6) . . . . ?
Zn1 N2 C6 C5 7.2(9) . . . . ?
Zn1 N2 C6 C7 -173.8(6) . . . . ?
Zn1 N1 C5 C4 -178.9(6) . . . . ?
Zn1 N1 C5 C6 2.3(9) . . . . ?
Zn1 N1 C1 C2 179.2(6) . . . . ?
N5 C15 C16 C17 3.8(11) . . . . ?
N5 C15 C14 N3 175.4(7) . . . . ?
N5 C15 C14 N4 -1.2(10) . . . . ?
N5 C19 C18 C17 0.9(12) . . . . ?
O1 N4 C14 N3 -178.6(6) . . . . ?
O1 N4 C14 C15 -1.4(11) . . . . ?
O1 N4 C12 C11 177.4(6) . . . . ?
O1 N4 C12 C13 -4.4(10) . . . . ?
N3 C11 C12 N4 2.7(8) . . . . ?
N3 C11 C12 C13 -175.2(8) . . . . ?
N2 C10 C11 N3 9.5(10) . . . . ?
N2 C10 C11 C12 -168.8(7) . . . . ?
N2 C10 C9 C8 0.3(11) . . . . ?
N2 C6 C7 C8 3.2(11) . . . . ?
N1 C5 C4 C3 -0.9(11) . . . . ?
N1 C5 C6 N2 -6.0(11) . . . . ?
N1 C5 C6 C7 175.0(7) . . . . ?
C5 N1 C1 C2 -0.7(12) . . . . ?
C5 C4 C3 C2 0.5(11) . . . . ?
C5 C6 C7 C8 -177.9(9) . . . . ?
C4 C5 C6 N2 175.3(7) . . . . ?
C4 C5 C6 C7 -3.7(13) . . . . ?
C4 C3 C2 C1 -0.1(12) . . . . ?
C15 N5 C19 C18 0.2(10) . . . . ?
C15 C16 C17 C18 -2.6(12) . . . . ?
C10 N2 C6 C5 -178.2(7) . . . . ?
C10 N2 C6 C7 0.8(10) . . . . ?
C10 C11 C12 N4 -178.9(8) . . . . ?
C10 C11 C12 C13 3.2(14) . . . . ?
C10 C9 C8 C7 3.7(12) . . . . ?
C11 N3 C14 N4 0.6(7) . . . . ?
C11 N3 C14 C15 -176.4(8) . . . . ?
C11 C10 C9 C8 179.6(8) . . . . ?
C16 C15 C14 N3 -2.4(14) . . . . ?
C16 C15 C14 N4 -179.0(7) . . . . ?
C14 N3 C11 C10 179.3(6) . . . . ?
C14 N3 C11 C12 -2.1(8) . . . . ?
C14 N4 C12 C11 -2.4(8) . . . . ?
C14 N4 C12 C13 175.8(7) . . . . ?
C14 C15 C16 C17 -178.6(9) . . . . ?
C19 N5 C15 C16 -2.6(10) . . . . ?
C19 N5 C15 C14 179.5(8) . . . . ?
C19 C18 C17 C16 0.4(12) . . . . ?
C6 N2 C10 C11 178.1(7) . . . . ?
C6 N2 C10 C9 -2.5(10) . . . . ?
C6 C5 C4 C3 177.7(10) . . . . ?
C6 C7 C8 C9 -5.3(12) . . . . ?
C3 C2 C1 N1 0.3(13) . . . . ?
C12 N4 C14 N3 1.2(8) . . . . ?
C12 N4 C14 C15 178.4(8) . . . . ?
C9 C10 C11 N3 -169.8(7) . . . . ?
C9 C10 C11 C12 11.9(13) . . . . ?
C1 N1 C5 C4 1.1(11) . . . . ?
C1 N1 C5 C6 -177.7(7) . . . . ?
Zn2 N7 C25 C26 -173(2) . . . . ?
Zn2 N7 C25 C24 9(3) . . . . ?
Zn2 N6 C20 C21 -177(3) . . . . ?
C34 N10 C38 C37 0.0 . . . . ?
C34 C33 N8 Zn2 20(5) . . . . ?
C34 C33 N8 C30 179(5) . . . . ?
N10 C34 C35 C36 0.0 . . . . ?
N10 C34 C33 N9 -10(5) . . . . ?
N10 C34 C33 N8 172(2) . . . . ?
N10 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C35 C34 N10 C38 0.0 . . . . ?
C35 C34 C33 N9 172(3) . . . . ?
C35 C34 C33 N8 -7(6) . . . . ?
O2 N9 C33 C34 4(5) . . . . ?
O2 N9 C33 N8 -178(2) . . . . ?
C30 C31 N9 O2 178(3) . . . . ?
C30 C31 N9 C33 0.0 . . . . ?
C30 C29 N7 Zn2 -4(3) . . . . ?
C30 C29 N7 C25 -177(2) . . . . ?
C30 C29 C28 C27 176(3) . . . . ?
C31 C30 N8 Zn2 166(2) . . . . ?
C31 C30 N8 C33 0.0 . . . . ?
C31 C30 C29 N7 -166(2) . . . . ?
C31 C30 C29 C28 17(4) . . . . ?
C31 N9 C33 C34 -179(5) . . . . ?
C31 N9 C33 N8 0.0 . . . . ?
N9 C33 N8 Zn2 -159(3) . . . . ?
N9 C33 N8 C30 0.0 . . . . ?
C33 C34 N10 C38 -179(5) . . . . ?
C33 C34 C35 C36 178(6) . . . . ?
N8 C30 C31 N9 0.0 . . . . ?
N8 C30 C31 C32 -179(2) . . . . ?
N8 C30 C29 N7 10(3) . . . . ?
N8 C30 C29 C28 -166(2) . . . . ?
C32 C31 N9 O2 -4(3) . . . . ?
C32 C31 N9 C33 179(2) . . . . ?
C29 C30 C31 N9 177(3) . . . . ?
C29 C30 C31 C32 -2(4) . . . . ?
C29 C30 N8 Zn2 -11(2) . . . . ?
C29 C30 N8 C33 -177(3) . . . . ?
C29 N7 C25 C26 0.0 . . . . ?
C29 N7 C25 C24 -178(4) . . . . ?
N7 C29 C28 C27 0.0 . . . . ?
N7 C25 C26 C27 0.0 . . . . ?
N7 C25 C24 N6 -4(5) . . . . ?
N7 C25 C24 C23 176(2) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C24 N6 Zn2 -2(4) . . . . ?
C25 C24 N6 C20 180(5) . . . . ?
C25 C24 C23 C22 -180(5) . . . . ?
C26 C25 C24 N6 178(2) . . . . ?
C26 C25 C24 C23 -2(4) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 N7 Zn2 173(2) . . . . ?
C28 C29 N7 C25 0.0 . . . . ?
C24 C25 C26 C27 178(4) . . . . ?
C24 N6 C20 C21 0.0 . . . . ?
N6 C24 C23 C22 0.0 . . . . ?
N6 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C23 C24 N6 Zn2 178(2) . . . . ?
C23 C24 N6 C20 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gr-92-72
_database_code_depnum_ccdc_archive 'CCDC 2257700'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 Cl2 N5 O Zn'
_chemical_formula_sum            'C19 H15 Cl2 N5 O Zn'
_chemical_formula_weight         465.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5691(3)
_cell_length_b                   11.3522(3)
_cell_length_c                   17.3014(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.3410(10)
_cell_angle_gamma                90
_cell_volume                     1879.42(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27314
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4039
_reflns_number_total             4487
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.179
_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)+(0.0266P)²+2.6523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.84 with sigma of 0.02
 Zn2-Cl3 \\sim Zn1-Cl1 \\sim Zn2-Cl4 \\sim Zn1-Cl2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C29) = Uiso(N7) = Uiso(N8) = Uiso(N6) = Uiso(C25) = Uiso(C30) = Uiso(C33)
= Uiso(C24) = Uiso(C20) = Uiso(C28) = Uiso(C26) = Uiso(C31) = Uiso(N9) =
Uiso(C34) = Uiso(C23) = Uiso(C21) = Uiso(C27) = Uiso(C32) = Uiso(O2) =
Uiso(C38) = Uiso(N10) = Uiso(C22) = Uiso(C37) = Uiso(C35) = Uiso(C36)
4. Others
 Sof(Zn2)=Sof(N7)=Sof(N8)=Sof(N6)=Sof(C29)=Sof(C25)=Sof(C30)=Sof(C33)=Sof(C24)=
 Sof(C20)=Sof(H20)=Sof(C28)=Sof(H28)=Sof(C26)=Sof(H26)=Sof(C31)=Sof(N9)=
 Sof(C34)=Sof(C23)=Sof(H23)=Sof(C21)=Sof(H21)=Sof(C27)=Sof(H27)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(O2)=Sof(C38)=Sof(H38)=Sof(N10)=Sof(C22)=
 Sof(H22)=Sof(C37)=Sof(H37)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(Cl3)=
 Sof(Cl4)=1-FVAR(1)
 Sof(Zn1)=Sof(Cl1)=Sof(Cl2)=Sof(O1)=Sof(H1)=Sof(N3)=Sof(N2)=Sof(N4)=Sof(N5)=
 Sof(N1)=Sof(C11)=Sof(C10)=Sof(C15)=Sof(C14)=Sof(C12)=Sof(C16)=Sof(H16)=Sof(C5)=
 Sof(C6)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C17)=Sof(H17)=Sof(C9)=Sof(H9)=
 Sof(C1)=Sof(H1A)=Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=FVAR(1)
5.a Free rotating group:
 N7(N8,N6,C29,C25,C30,C33,C24,C20,C28,C26,C31,N9,C34,C23,C21,C27,C32,O2,C38,
 N10,C22,C37,C35,C36)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C19(H19), C17(H17), C9(H9), C1(H1A), C4(H4), C7(H7),
 C8(H8), C3(H3), C2(H2), C20(H20), C28(H28), C26(H26), C23(H23), C21(H21),
 C27(H27), C38(H38), C22(H22), C37(H37), C35(H35), C36(H36)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31657(3) 0.24916(3) 0.41574(2) 0.02266(10) Uani 0.9399(14) 1 d D . P A
1
Cl1 Cl 0.35264(12) 0.42938(10) 0.36316(8) 0.0310(2) Uani 0.9399(14) 1 d D . P A
1
Cl2 Cl 0.19006(18) 0.12299(12) 0.34132(10) 0.0360(3) Uani 0.9399(14) 1 d D . P
A 1
O1 O -0.1646(2) 0.2984(2) 0.60846(13) 0.0387(5) Uani 0.9399(14) 1 d D . P A 1
H1 H -0.205(4) 0.337(3) 0.5709(18) 0.058 Uiso 0.9399(14) 1 d D U P A 1
N3 N 0.1499(2) 0.28310(19) 0.50408(12) 0.0225(4) Uani 0.9399(14) 1 d . . P A 1
N2 N 0.4022(2) 0.18488(19) 0.51862(13) 0.0239(4) Uani 0.9399(14) 1 d . . P A 1
N4 N -0.0338(2) 0.2782(2) 0.57966(13) 0.0265(5) Uani 0.9399(14) 1 d . . P A 1
N5 N -0.2037(2) 0.3964(2) 0.47913(15) 0.0306(5) Uani 0.9399(14) 1 d . . P A 1
N1 N 0.5286(2) 0.1839(2) 0.38540(14) 0.0302(5) Uani 0.9399(14) 1 d . . P A 1
C11 C 0.1825(3) 0.2264(2) 0.57195(14) 0.0242(5) Uani 0.9399(14) 1 d . . P A 1
C10 C 0.3250(3) 0.1833(2) 0.58328(14) 0.0255(5) Uani 0.9399(14) 1 d . . P A 1
C15 C -0.0705(3) 0.3815(2) 0.45611(15) 0.0238(5) Uani 0.9399(14) 1 d . . P A 1
C14 C 0.0166(3) 0.3159(2) 0.51004(14) 0.0230(5) Uani 0.9399(14) 1 d . . P A 1
C12 C 0.0676(3) 0.2212(2) 0.62033(15) 0.0274(5) Uani 0.9399(14) 1 d . . P A 1
C16 C -0.0210(3) 0.4282(2) 0.38736(15) 0.0269(5) Uani 0.9399(14) 1 d . . P A 1
H16 H 0.0739 0.4186 0.3727 0.032 Uiso 0.9399(14) 1 calc R U P A 1
C5 C 0.6078(3) 0.1487(2) 0.44512(17) 0.0284(6) Uani 0.9399(14) 1 d . . P A 1
C6 C 0.5353(3) 0.1449(2) 0.52046(17) 0.0282(6) Uani 0.9399(14) 1 d . . P A 1
C18 C -0.2522(3) 0.5013(3) 0.36336(18) 0.0368(7) Uani 0.9399(14) 1 d . . P A 1
H18 H -0.3179 0.5408 0.3311 0.044 Uiso 0.9399(14) 1 calc R U P A 1
C19 C -0.2925(3) 0.4551(3) 0.4332(2) 0.0365(7) Uani 0.9399(14) 1 d . . P A 1
H19 H -0.3864 0.4651 0.4494 0.044 Uiso 0.9399(14) 1 calc R U P A 1
C17 C -0.1145(3) 0.4894(3) 0.34070(16) 0.0328(6) Uani 0.9399(14) 1 d . . P A 1
H17 H -0.0841 0.5230 0.2934 0.039 Uiso 0.9399(14) 1 calc R U P A 1
C9 C 0.3801(3) 0.1443(3) 0.65368(16) 0.0358(7) Uani 0.9399(14) 1 d . . P A 1
H9 H 0.3257 0.1459 0.6994 0.043 Uiso 0.9399(14) 1 calc R U P A 1
C1 C 0.5849(3) 0.1887(3) 0.3149(2) 0.0405(7) Uani 0.9399(14) 1 d . . P A 1
H1A H 0.5283 0.2135 0.2726 0.049 Uiso 0.9399(14) 1 calc R U P A 1
C4 C 0.7474(3) 0.1170(3) 0.4360(2) 0.0413(8) Uani 0.9399(14) 1 d . . P A 1
H4 H 0.8016 0.0907 0.4788 0.050 Uiso 0.9399(14) 1 calc R U P A 1
C7 C 0.5941(3) 0.1033(3) 0.58861(19) 0.0370(7) Uani 0.9399(14) 1 d . . P A 1
H7 H 0.6876 0.0752 0.5894 0.044 Uiso 0.9399(14) 1 calc R U P A 1
C8 C 0.5163(4) 0.1031(3) 0.65504(19) 0.0411(8) Uani 0.9399(14) 1 d . . P A 1
H8 H 0.5559 0.0746 0.7019 0.049 Uiso 0.9399(14) 1 calc R U P A 1
C13 C 0.0386(4) 0.1703(3) 0.69781(17) 0.0382(7) Uani 0.9399(14) 1 d . . P A 1
H13A H 0.0611 0.2286 0.7378 0.057 Uiso 0.9399(14) 1 calc R U P A 1
H13B H 0.0961 0.0998 0.7056 0.057 Uiso 0.9399(14) 1 calc R U P A 1
H13C H -0.0604 0.1491 0.7011 0.057 Uiso 0.9399(14) 1 calc R U P A 1
C3 C 0.8054(3) 0.1251(3) 0.3628(3) 0.0516(10) Uani 0.9399(14) 1 d . . P A 1
H3 H 0.9013 0.1073 0.3553 0.062 Uiso 0.9399(14) 1 calc R U P A 1
C2 C 0.7238(4) 0.1587(3) 0.3014(2) 0.0470(9) Uani 0.9399(14) 1 d . . P A 1
H2 H 0.7611 0.1615 0.2507 0.056 Uiso 0.9399(14) 1 calc R U P A 1
Zn2 Zn 0.2291(7) 0.2928(6) 0.4198(3) 0.038(2) Uani 0.0601(14) 1 d D . P A 2
N7 N 0.1515(16) 0.2690(14) 0.5293(10) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
N8 N 0.4003(15) 0.1977(12) 0.4786(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
N6 N 0.0173(18) 0.3814(19) 0.4204(12) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C29 C 0.2322(17) 0.2161(15) 0.5826(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C25 C 0.0190(16) 0.3012(17) 0.5476(11) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C30 C 0.3723(16) 0.1889(13) 0.5559(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C33 C 0.5330(16) 0.1647(13) 0.4695(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C24 C -0.0570(17) 0.3614(19) 0.4841(13) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C20 C -0.042(2) 0.437(2) 0.3610(14) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H20 H 0.0120 0.4518 0.3162 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C28 C 0.183(2) 0.190(2) 0.6567(10) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H28 H 0.2403 0.1508 0.6935 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C26 C -0.0343(18) 0.280(2) 0.6198(12) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H26 H -0.1268 0.3034 0.6320 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C31 C 0.4911(18) 0.1522(17) 0.5964(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
N9 N 0.5881(16) 0.1380(16) 0.5403(10) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C34 C 0.6146(17) 0.1547(17) 0.3996(10) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C23 C -0.1966(18) 0.397(2) 0.4891(15) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H23 H -0.2478 0.3830 0.5351 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C21 C -0.182(2) 0.474(3) 0.3620(16) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H21 H -0.2218 0.5136 0.3189 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C27 C 0.048(2) 0.223(2) 0.6749(11) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H27 H 0.0112 0.2074 0.7247 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C32 C 0.526(2) 0.130(2) 0.6785(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H32A H 0.5849 0.1941 0.6982 0.074 Uiso 0.0601(14) 1 calc R U P A 2
H32B H 0.5765 0.0552 0.6830 0.074 Uiso 0.0601(14) 1 calc R U P A 2
H32C H 0.4398 0.1260 0.7086 0.074 Uiso 0.0601(14) 1 calc R U P A 2
O2 O 0.7200(17) 0.0967(19) 0.5551(12) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C38 C 0.560(2) 0.174(2) 0.3253(9) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H38 H 0.4652 0.1947 0.3177 0.059 Uiso 0.0601(14) 1 calc R U P A 2
N10 N 0.7489(17) 0.1222(19) 0.4113(12) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
C22 C -0.260(2) 0.451(3) 0.4268(17) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H22 H -0.3556 0.4727 0.4287 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C37 C 0.650(2) 0.161(3) 0.2635(10) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H37 H 0.6162 0.1720 0.2123 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C35 C 0.8326(19) 0.112(2) 0.3500(13) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H35 H 0.9273 0.0898 0.3582 0.059 Uiso 0.0601(14) 1 calc R U P A 2
C36 C 0.787(2) 0.131(3) 0.2757(12) 0.049(4) Uiso 0.0601(14) 1 d G . P A 2
H36 H 0.8501 0.1246 0.2336 0.059 Uiso 0.0601(14) 1 calc R U P A 2
Cl3 Cl 0.364(2) 0.4424(17) 0.3807(11) 0.031(6) Uiso 0.0601(14) 1 d D . P A 2
Cl4 Cl 0.185(3) 0.1216(18) 0.3575(13) 0.031(6) Uiso 0.0601(14) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2663(10) . ?
Zn1 Cl2 2.2707(12) . ?
Zn1 N3 2.249(2) . ?
Zn1 N2 2.087(2) . ?
Zn1 N1 2.226(2) . ?
O1 H1 0.871(19) . ?
O1 N4 1.369(3) . ?
N3 C11 1.374(3) . ?
N3 C14 1.334(3) . ?
N2 C10 1.345(3) . ?
N2 C6 1.352(3) . ?
N4 C14 1.369(3) . ?
N4 C12 1.359(4) . ?
N5 C15 1.348(3) . ?
N5 C19 1.338(4) . ?
N1 C5 1.339(4) . ?
N1 C1 1.337(4) . ?
C11 C10 1.460(4) . ?
C11 C12 1.388(4) . ?
C10 C9 1.396(4) . ?
C15 C14 1.453(4) . ?
C15 C16 1.388(4) . ?
C12 C13 1.487(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C5 C6 1.481(4) . ?
C5 C4 1.393(4) . ?
C6 C7 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(5) . ?
C18 C17 1.384(4) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.385(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.368(6) . ?
C2 H2 0.9500 . ?
Zn2 N7 2.056(17) . ?
Zn2 N8 2.206(16) . ?
Zn2 N6 2.263(17) . ?
Zn2 Cl3 2.237(14) . ?
Zn2 Cl4 2.260(15) . ?
N7 C29 1.3418 . ?
N7 C25 1.3592 . ?
N8 C30 1.3689 . ?
N8 C33 1.3340 . ?
N6 C24 1.3351 . ?
N6 C20 1.3307 . ?
C29 C30 1.4545 . ?
C29 C28 1.4002 . ?
C25 C24 1.4809 . ?
C25 C26 1.3744 . ?
C30 C31 1.3957 . ?
C33 N9 1.3651 . ?
C33 C34 1.4484 . ?
C24 C23 1.3975 . ?
C20 H20 0.9500 . ?
C20 C21 1.4010 . ?
C28 H28 0.9500 . ?
C28 C27 1.3850 . ?
C26 H26 0.9500 . ?
C26 C27 1.3867 . ?
C31 N9 1.3556 . ?
C31 C32 1.4786 . ?
N9 O2 1.3687 . ?
C34 C38 1.3989 . ?
C34 N10 1.3511 . ?
C23 H23 0.9500 . ?
C23 C22 1.3787 . ?
C21 H21 0.9500 . ?
C21 C22 1.3742 . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.3832 . ?
N10 C35 1.3388 . ?
C22 H22 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.3726 . ?
C35 H35 0.9500 . ?
C35 C36 1.3706 . ?
C36 H36 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
Cl1 Zn1 Cl2 115.07(6) . . ?
N3 Zn1 Cl1 103.21(7) . . ?
N3 Zn1 Cl2 96.64(7) . . ?
N2 Zn1 Cl1 126.72(7) . . ?
N2 Zn1 Cl2 117.94(7) . . ?
N2 Zn1 N3 75.92(8) . . ?
N2 Zn1 N1 74.38(9) . . ?
N1 Zn1 Cl1 93.70(7) . . ?
N1 Zn1 Cl2 98.05(8) . . ?
N1 Zn1 N3 150.28(9) . . ?
N4 O1 H1 102(3) . . ?
C11 N3 Zn1 110.02(16) . . ?
C14 N3 Zn1 141.53(17) . . ?
C14 N3 C11 106.1(2) . . ?
C10 N2 Zn1 119.96(17) . . ?
C10 N2 C6 119.9(2) . . ?
C6 N2 Zn1 120.17(19) . . ?
C14 N4 O1 126.6(2) . . ?
C12 N4 O1 122.8(2) . . ?
C12 N4 C14 110.5(2) . . ?
C19 N5 C15 119.0(3) . . ?
C5 N1 Zn1 115.47(18) . . ?
C1 N1 Zn1 125.0(2) . . ?
C1 N1 C5 119.1(3) . . ?
N3 C11 C10 118.6(2) . . ?
N3 C11 C12 111.0(2) . . ?
C12 C11 C10 130.4(2) . . ?
N2 C10 C11 113.6(2) . . ?
N2 C10 C9 121.6(3) . . ?
C9 C10 C11 124.8(3) . . ?
N5 C15 C14 114.5(2) . . ?
N5 C15 C16 122.2(2) . . ?
C16 C15 C14 123.3(2) . . ?
N3 C14 N4 108.8(2) . . ?
N3 C14 C15 129.7(2) . . ?
N4 C14 C15 121.4(2) . . ?
N4 C12 C11 103.5(2) . . ?
N4 C12 C13 121.0(3) . . ?
C11 C12 C13 135.4(3) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
N1 C5 C6 115.0(2) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C5 114.6(2) . . ?
N2 C6 C7 120.8(3) . . ?
C7 C6 C5 124.7(3) . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
N5 C19 C18 122.1(3) . . ?
N5 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
N1 C1 H1A 118.9 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1A 118.9 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
N7 Zn2 N8 77.4(6) . . ?
N7 Zn2 N6 74.1(6) . . ?
N7 Zn2 Cl3 126.1(7) . . ?
N7 Zn2 Cl4 105.0(8) . . ?
N8 Zn2 N6 151.4(9) . . ?
N8 Zn2 Cl3 94.8(8) . . ?
N8 Zn2 Cl4 86.2(9) . . ?
Cl3 Zn2 N6 100.4(9) . . ?
Cl3 Zn2 Cl4 127.9(9) . . ?
Cl4 Zn2 N6 102.8(10) . . ?
C29 N7 Zn2 118.9(5) . . ?
C29 N7 C25 119.5 . . ?
C25 N7 Zn2 121.5(5) . . ?
C30 N8 Zn2 109.7(5) . . ?
C33 N8 Zn2 142.0(5) . . ?
C33 N8 C30 106.7 . . ?
C24 N6 Zn2 114.2(4) . . ?
C20 N6 Zn2 125.8(4) . . ?
C20 N6 C24 119.4 . . ?
N7 C29 C30 113.8 . . ?
N7 C29 C28 121.9 . . ?
C28 C29 C30 124.3 . . ?
N7 C25 C24 113.9 . . ?
N7 C25 C26 121.1 . . ?
C26 C25 C24 124.9 . . ?
N8 C30 C29 118.8 . . ?
N8 C30 C31 110.4 . . ?
C31 C30 C29 130.8 . . ?
N8 C33 N9 108.6 . . ?
N8 C33 C34 129.7 . . ?
N9 C33 C34 121.7 . . ?
N6 C24 C25 115.4 . . ?
N6 C24 C23 121.0 . . ?
C23 C24 C25 123.5 . . ?
N6 C20 H20 118.8 . . ?
N6 C20 C21 122.4 . . ?
C21 C20 H20 118.8 . . ?
C29 C28 H28 121.0 . . ?
C27 C28 C29 118.1 . . ?
C27 C28 H28 121.0 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6 . . ?
C27 C26 H26 120.2 . . ?
C30 C31 C32 135.4 . . ?
N9 C31 C30 103.6 . . ?
N9 C31 C32 121.0 . . ?
C33 N9 O2 126.4 . . ?
C31 N9 C33 110.7 . . ?
C31 N9 O2 122.8 . . ?
C38 C34 C33 123.8 . . ?
N10 C34 C33 114.4 . . ?
N10 C34 C38 121.9 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7 . . ?
C22 C23 H23 120.2 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.5 . . ?
C22 C21 H21 120.8 . . ?
C28 C27 C26 119.7 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C38 H38 121.1 . . ?
C37 C38 C34 117.7 . . ?
C37 C38 H38 121.1 . . ?
C35 N10 C34 118.5 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.0 . . ?
C21 C22 H22 120.5 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.3 . . ?
C36 C37 H37 119.8 . . ?
N10 C35 H35 118.6 . . ?
N10 C35 C36 122.8 . . ?
C36 C35 H35 118.6 . . ?
C37 C36 H36 120.6 . . ?
C35 C36 C37 118.7 . . ?
C35 C36 H36 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N3 C11 C10 15.4(3) . . . . ?
Zn1 N3 C11 C12 -165.23(17) . . . . ?
Zn1 N3 C14 N4 158.2(2) . . . . ?
Zn1 N3 C14 C15 -22.3(5) . . . . ?
Zn1 N2 C10 C11 1.5(3) . . . . ?
Zn1 N2 C10 C9 -178.0(2) . . . . ?
Zn1 N2 C6 C5 -1.5(3) . . . . ?
Zn1 N2 C6 C7 179.2(2) . . . . ?
Zn1 N1 C5 C6 7.3(3) . . . . ?
Zn1 N1 C5 C4 -173.4(2) . . . . ?
Zn1 N1 C1 C2 172.6(2) . . . . ?
O1 N4 C14 N3 177.4(2) . . . . ?
O1 N4 C14 C15 -2.1(4) . . . . ?
O1 N4 C12 C11 -176.8(2) . . . . ?
O1 N4 C12 C13 3.9(4) . . . . ?
N3 C11 C10 N2 -12.1(3) . . . . ?
N3 C11 C10 C9 167.5(3) . . . . ?
N3 C11 C12 N4 -0.9(3) . . . . ?
N3 C11 C12 C13 178.3(3) . . . . ?
N2 C10 C9 C8 -2.1(4) . . . . ?
N2 C6 C7 C8 -0.2(4) . . . . ?
N5 C15 C14 N3 177.8(3) . . . . ?
N5 C15 C14 N4 -2.8(3) . . . . ?
N5 C15 C16 C17 -1.7(4) . . . . ?
N1 C5 C6 N2 -4.0(3) . . . . ?
N1 C5 C6 C7 175.2(3) . . . . ?
N1 C5 C4 C3 1.3(4) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
C11 N3 C14 N4 -1.2(3) . . . . ?
C11 N3 C14 C15 178.2(3) . . . . ?
C11 C10 C9 C8 178.4(3) . . . . ?
C10 N2 C6 C5 178.5(2) . . . . ?
C10 N2 C6 C7 -0.7(4) . . . . ?
C10 C11 C12 N4 178.4(3) . . . . ?
C10 C11 C12 C13 -2.4(5) . . . . ?
C10 C9 C8 C7 1.2(4) . . . . ?
C15 N5 C19 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C14 N3 C11 C10 -178.0(2) . . . . ?
C14 N3 C11 C12 1.3(3) . . . . ?
C14 N4 C12 C11 0.1(3) . . . . ?
C14 N4 C12 C13 -179.3(2) . . . . ?
C14 C15 C16 C17 -179.9(2) . . . . ?
C12 N4 C14 N3 0.7(3) . . . . ?
C12 N4 C14 C15 -178.8(2) . . . . ?
C12 C11 C10 N2 168.7(3) . . . . ?
C12 C11 C10 C9 -11.7(5) . . . . ?
C16 C15 C14 N3 -3.9(4) . . . . ?
C16 C15 C14 N4 175.5(2) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C5 C4 C3 C2 -2.7(5) . . . . ?
C6 N2 C10 C11 -178.6(2) . . . . ?
C6 N2 C10 C9 1.9(4) . . . . ?
C6 C5 C4 C3 -179.3(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C19 N5 C15 C14 -179.6(2) . . . . ?
C19 N5 C15 C16 2.1(4) . . . . ?
C19 C18 C17 C16 2.0(4) . . . . ?
C17 C18 C19 N5 -1.7(5) . . . . ?
C1 N1 C5 C6 -179.3(3) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
C4 C5 C6 N2 176.6(3) . . . . ?
C4 C5 C6 C7 -4.2(4) . . . . ?
C4 C3 C2 C1 2.6(5) . . . . ?
Zn2 N7 C29 C30 3.9(6) . . . . ?
Zn2 N7 C29 C28 -175.7(6) . . . . ?
Zn2 N7 C25 C24 -4.3(6) . . . . ?
Zn2 N7 C25 C26 176.8(6) . . . . ?
Zn2 N8 C30 C29 13.2(5) . . . . ?
Zn2 N8 C30 C31 -167.3(5) . . . . ?
Zn2 N8 C33 N9 161.4(8) . . . . ?
Zn2 N8 C33 C34 -19.2(8) . . . . ?
Zn2 N6 C24 C25 9.1(5) . . . . ?
Zn2 N6 C24 C23 -171.4(5) . . . . ?
Zn2 N6 C20 C21 170.0(6) . . . . ?
N7 C29 C30 N8 -12.0 . . . . ?
N7 C29 C30 C31 168.6 . . . . ?
N7 C29 C28 C27 -1.7 . . . . ?
N7 C25 C24 N6 -3.8 . . . . ?
N7 C25 C24 C23 176.6 . . . . ?
N7 C25 C26 C27 -0.6 . . . . ?
N8 C30 C31 N9 -1.0 . . . . ?
N8 C30 C31 C32 178.4 . . . . ?
N8 C33 N9 C31 0.6 . . . . ?
N8 C33 N9 O2 177.6 . . . . ?
N8 C33 C34 C38 -3.7 . . . . ?
N8 C33 C34 N10 177.8 . . . . ?
N6 C24 C23 C22 1.1 . . . . ?
N6 C20 C21 C22 -0.4 . . . . ?
C29 N7 C25 C24 178.5 . . . . ?
C29 N7 C25 C26 -0.5 . . . . ?
C29 C30 C31 N9 178.4 . . . . ?
C29 C30 C31 C32 -2.2 . . . . ?
C29 C28 C27 C26 0.5 . . . . ?
C25 N7 C29 C30 -178.7 . . . . ?
C25 N7 C29 C28 1.7 . . . . ?
C25 C24 C23 C22 -179.4 . . . . ?
C25 C26 C27 C28 0.6 . . . . ?
C30 N8 C33 N9 -1.2 . . . . ?
C30 N8 C33 C34 178.2 . . . . ?
C30 C29 C28 C27 178.8 . . . . ?
C30 C31 N9 C33 0.3 . . . . ?
C30 C31 N9 O2 -176.8 . . . . ?
C33 N8 C30 C29 -178.1 . . . . ?
C33 N8 C30 C31 1.4 . . . . ?
C33 C34 C38 C37 -179.7 . . . . ?
C33 C34 N10 C35 -179.4 . . . . ?
C24 N6 C20 C21 -1.0 . . . . ?
C24 C25 C26 C27 -179.5 . . . . ?
C24 C23 C22 C21 -2.5 . . . . ?
C20 N6 C24 C25 -178.9 . . . . ?
C20 N6 C24 C23 0.6 . . . . ?
C20 C21 C22 C23 2.1 . . . . ?
C28 C29 C30 N8 167.6 . . . . ?
C28 C29 C30 C31 -11.8 . . . . ?
C26 C25 C24 N6 175.1 . . . . ?
C26 C25 C24 C23 -4.4 . . . . ?
N9 C33 C34 C38 175.7 . . . . ?
N9 C33 C34 N10 -2.8 . . . . ?
C34 C33 N9 C31 -178.9 . . . . ?
C34 C33 N9 O2 -1.9 . . . . ?
C34 C38 C37 C36 -0.7 . . . . ?
C34 N10 C35 C36 -0.7 . . . . ?
C32 C31 N9 C33 -179.3 . . . . ?
C32 C31 N9 O2 3.6 . . . . ?
C38 C34 N10 C35 2.1 . . . . ?
C38 C37 C36 C35 2.0 . . . . ?
N10 C34 C38 C37 -1.4 . . . . ?
N10 C35 C36 C37 -1.3 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gr-hl-72
_database_code_depnum_ccdc_archive 'CCDC 2257698'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 N5 O'
_chemical_formula_sum            'C19 H15 N5 O'
_chemical_formula_weight         329.36
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.2450(2)
_cell_length_b                   10.2741(4)
_cell_length_c                   21.3089(7)
_cell_angle_alpha                86.8720(10)
_cell_angle_beta                 85.8610(10)
_cell_angle_gamma                86.4890(10)
_cell_volume                     1577.04(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5526
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3462
_reflns_number_total             5971
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.029
_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)+(0.0511P)²+0.2288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C19(H19), C16(H16), C4(H4), C28(H28), C11(H11), C13(H13), C35(H35),
 C12(H12), C38(H38), C22(H22), C26(H26), C2(H2), C21(H21), C18(H18), C3(H3),
 C20(H20), C1(H1A), C27(H27), C37(H37), C36(H36), C17(H17)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_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
O1 O 0.2889(3) 0.45245(18) 0.34932(8) 0.0623(5) Uani 1 1 d . . . . .
H1 H 0.331835 0.388199 0.329949 0.093 Uiso 1 1 calc R U . . .
O2 O 0.2489(3) 0.3848(2) -0.10039(10) 0.0685(6) Uani 1 1 d . . . . .
H2A H 0.288920 0.444524 -0.124403 0.103 Uiso 1 1 calc R U . . .
N2 N 0.2875(3) 0.4227(2) 0.41345(9) 0.0451(5) Uani 1 1 d . . . . .
N4 N 0.1880(3) 0.61495(19) 0.58334(10) 0.0455(5) Uani 1 1 d . . . . .
N7 N 0.4666(3) 0.0559(2) 0.09064(9) 0.0485(5) Uani 1 1 d . . . . .
N3 N 0.3063(3) 0.31144(19) 0.50374(10) 0.0469(5) Uani 1 1 d . . . . .
N8 N 0.6396(3) 0.3269(2) -0.01093(10) 0.0503(6) Uani 1 1 d . . . . .
N9 N 0.3818(3) 0.3424(2) -0.05941(10) 0.0491(5) Uani 1 1 d . . . . .
N5 N 0.0511(3) 0.8458(2) 0.70131(10) 0.0574(6) Uani 1 1 d . . . . .
N10 N 0.5069(3) 0.5376(2) -0.14468(10) 0.0555(6) Uani 1 1 d . . . . .
N6 N 0.4460(3) -0.1983(2) 0.21423(10) 0.0571(6) Uani 1 1 d . . . . .
N1 N 0.4056(3) 0.2062(2) 0.34410(10) 0.0552(6) Uani 1 1 d . . . . .
C15 C 0.1066(3) 0.8029(2) 0.64443(12) 0.0456(6) Uani 1 1 d . . . . .
C6 C 0.3204(3) 0.3029(2) 0.44184(12) 0.0435(6) Uani 1 1 d . . . . .
C7 C 0.2627(3) 0.4406(2) 0.51409(12) 0.0434(6) Uani 1 1 d . . . . .
C25 C 0.5228(4) -0.0231(2) 0.13889(11) 0.0452(6) Uani 1 1 d . . . . .
C8 C 0.2494(3) 0.5132(2) 0.45733(12) 0.0438(6) Uani 1 1 d . . . . .
C14 C 0.1621(3) 0.6606(2) 0.64130(12) 0.0454(6) Uani 1 1 d . . . . .
C30 C 0.5205(4) 0.2357(2) 0.01513(11) 0.0461(6) Uani 1 1 d . . . . .
C29 C 0.5788(4) 0.1497(3) 0.06795(12) 0.0473(6) Uani 1 1 d . . . . .
C5 C 0.3734(3) 0.1877(2) 0.40661(12) 0.0452(6) Uani 1 1 d . . . . .
C10 C 0.2381(3) 0.4876(2) 0.57780(12) 0.0459(6) Uani 1 1 d . . . . .
C31 C 0.3572(4) 0.2437(3) -0.01451(12) 0.0482(6) Uani 1 1 d . . . . .
C33 C 0.5509(4) 0.3910(2) -0.05663(12) 0.0468(6) Uani 1 1 d . . . . .
C34 C 0.6212(4) 0.4912(2) -0.10055(12) 0.0473(6) Uani 1 1 d . . . . .
C24 C 0.3930(4) -0.1237(3) 0.16401(12) 0.0485(7) Uani 1 1 d . . . . .
C23 C 0.2285(4) -0.1391(3) 0.13790(13) 0.0545(7) Uani 1 1 d . . . . .
H23 H 0.195996 -0.087052 0.102290 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0020(4) 0.9740(3) 0.70418(14) 0.0605(8) Uani 1 1 d . . . . .
H19 H -0.038494 1.005523 0.743737 0.073 Uiso 1 1 calc R U . . .
C16 C 0.1127(4) 0.8848(3) 0.59114(13) 0.0579(7) Uani 1 1 d . . . . .
H16 H 0.149970 0.851510 0.551695 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2105(4) 0.6532(2) 0.43944(13) 0.0601(8) Uani 1 1 d . . . . .
H9A H 0.231054 0.667163 0.394155 0.090 Uiso 1 1 calc R U . . .
H9B H 0.292297 0.705598 0.460254 0.090 Uiso 1 1 calc R U . . .
H9C H 0.082652 0.678393 0.452230 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3936(4) 0.0655(3) 0.43699(13) 0.0592(8) Uani 1 1 d . . . . .
H4 H 0.364788 0.054573 0.480605 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7474(4) 0.1684(3) 0.09289(12) 0.0554(7) Uani 1 1 d . . . . .
H28 H 0.822089 0.235519 0.076375 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2662(4) 0.4030(3) 0.63011(13) 0.0543(7) Uani 1 1 d . . . . .
H11 H 0.302024 0.314510 0.625083 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1871(4) 0.5817(3) 0.69550(13) 0.0541(7) Uani 1 1 d . . . . .
H13 H 0.168086 0.616448 0.735516 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7998(4) 0.5335(3) -0.09825(13) 0.0566(7) Uani 1 1 d . . . . .
H35 H 0.876035 0.501239 -0.066374 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2404(4) 0.4516(3) 0.68940(13) 0.0598(8) Uani 1 1 d . . . . .
H12 H 0.259024 0.396523 0.725334 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5731(4) 0.6259(3) -0.18813(14) 0.0632(8) Uani 1 1 d . . . . .
H38 H 0.494925 0.659094 -0.219288 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1110(4) -0.2310(3) 0.16393(14) 0.0623(8) Uani 1 1 d . . . . .
H22 H -0.002171 -0.242251 0.146540 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6892(4) -0.0123(3) 0.16556(13) 0.0582(7) Uani 1 1 d . . . . .
H26 H 0.725278 -0.070195 0.198718 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4917(4) -0.0211(3) 0.33851(15) 0.0617(8) Uani 1 1 d . . . . .
H2 H 0.534668 -0.091249 0.313782 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1628(4) -0.3063(3) 0.21603(14) 0.0622(8) Uani 1 1 d . . . . .
H21 H 0.085738 -0.369660 0.235130 0.075 Uiso 1 1 calc R U . . .
C18 C 0.0071(4) 1.0610(3) 0.65374(14) 0.0630(8) Uani 1 1 d . . . . .
H18 H -0.027417 1.149829 0.658496 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4565(4) -0.0398(3) 0.40236(15) 0.0667(8) Uani 1 1 d . . . . .
H3 H 0.475013 -0.123041 0.422211 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3296(4) -0.2862(3) 0.23913(13) 0.0610(8) Uani 1 1 d . . . . .
H20 H 0.364373 -0.337407 0.274728 0.073 Uiso 1 1 calc R U . . .
C1 C 0.4629(4) 0.1015(3) 0.31161(14) 0.0620(8) Uani 1 1 d . . . . .
H1A H 0.484579 0.113056 0.267693 0.074 Uiso 1 1 calc R U . . .
C27 C 0.8019(4) 0.0867(3) 0.14201(13) 0.0640(8) Uani 1 1 d . . . . .
H27 H 0.914723 0.097430 0.159730 0.077 Uiso 1 1 calc R U . . .
C37 C 0.7472(5) 0.6701(3) -0.18958(14) 0.0671(8) Uani 1 1 d . . . . .
H37 H 0.788164 0.731100 -0.221231 0.080 Uiso 1 1 calc R U . . .
C36 C 0.8611(4) 0.6234(3) -0.14377(14) 0.0609(8) Uani 1 1 d . . . . .
H36 H 0.981247 0.652985 -0.143560 0.073 Uiso 1 1 calc R U . . .
C32 C 0.1834(4) 0.1741(3) -0.00667(13) 0.0640(8) Uani 1 1 d . . . . .
H32A H 0.079089 0.235047 -0.014719 0.096 Uiso 1 1 calc R U . . .
H32B H 0.168056 0.136600 0.036024 0.096 Uiso 1 1 calc R U . . .
H32C H 0.189025 0.105123 -0.036174 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0639(4) 1.0158(3) 0.59585(14) 0.0684(9) Uani 1 1 d . . . . .
H17 H 0.069409 1.073072 0.559927 0.082 Uiso 1 1 calc R U . . .


_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
O1 H1 0.8300 . ?
O1 N2 1.383(2) . ?
O2 H2A 0.8300 . ?
O2 N9 1.381(2) . ?
N2 C6 1.358(3) . ?
N2 C8 1.356(3) . ?
N4 C14 1.341(3) . ?
N4 C10 1.346(3) . ?
N7 C25 1.346(3) . ?
N7 C29 1.346(3) . ?
N3 C6 1.323(3) . ?
N3 C7 1.371(3) . ?
N8 C30 1.380(3) . ?
N8 C33 1.328(3) . ?
N9 C31 1.367(3) . ?
N9 C33 1.357(3) . ?
N5 C15 1.338(3) . ?
N5 C19 1.348(3) . ?
N10 C34 1.346(3) . ?
N10 C38 1.345(3) . ?
N6 C24 1.347(3) . ?
N6 C20 1.336(3) . ?
N1 C5 1.341(3) . ?
N1 C1 1.340(3) . ?
C15 C14 1.496(3) . ?
C15 C16 1.376(3) . ?
C6 C5 1.452(3) . ?
C7 C8 1.392(3) . ?
C7 C10 1.461(3) . ?
C25 C24 1.491(4) . ?
C25 C26 1.382(3) . ?
C8 C9 1.483(3) . ?
C14 C13 1.390(3) . ?
C30 C29 1.464(3) . ?
C30 C31 1.377(3) . ?
C29 C28 1.395(3) . ?
C5 C4 1.385(3) . ?
C10 C11 1.394(3) . ?
C31 C32 1.481(4) . ?
C33 C34 1.445(3) . ?
C34 C35 1.394(4) . ?
C24 C23 1.373(3) . ?
C23 H23 0.9400 . ?
C23 C22 1.377(4) . ?
C19 H19 0.9400 . ?
C19 C18 1.360(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.378(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C4 H4 0.9400 . ?
C4 C3 1.379(4) . ?
C28 H28 0.9400 . ?
C28 C27 1.371(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.380(4) . ?
C13 H13 0.9400 . ?
C13 C12 1.379(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.372(4) . ?
C12 H12 0.9400 . ?
C38 H38 0.9400 . ?
C38 C37 1.365(4) . ?
C22 H22 0.9400 . ?
C22 C21 1.379(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.393(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.371(4) . ?
C2 C1 1.366(4) . ?
C21 H21 0.9400 . ?
C21 C20 1.368(4) . ?
C18 H18 0.9400 . ?
C18 C17 1.368(4) . ?
C3 H3 0.9400 . ?
C20 H20 0.9400 . ?
C1 H1A 0.9400 . ?
C27 H27 0.9400 . ?
C37 H37 0.9400 . ?
C37 C36 1.371(4) . ?
C36 H36 0.9400 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C17 H17 0.9400 . ?

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 O1 H1 109.5 . . ?
N9 O2 H2A 109.5 . . ?
C6 N2 O1 126.5(2) . . ?
C8 N2 O1 123.20(19) . . ?
C8 N2 C6 110.3(2) . . ?
C14 N4 C10 118.4(2) . . ?
C29 N7 C25 117.7(2) . . ?
C6 N3 C7 105.8(2) . . ?
C33 N8 C30 105.7(2) . . ?
C31 N9 O2 123.2(2) . . ?
C33 N9 O2 126.5(2) . . ?
C33 N9 C31 110.3(2) . . ?
C15 N5 C19 116.7(2) . . ?
C38 N10 C34 117.1(2) . . ?
C20 N6 C24 117.5(2) . . ?
C1 N1 C5 117.3(2) . . ?
N5 C15 C14 116.7(2) . . ?
N5 C15 C16 122.1(2) . . ?
C16 C15 C14 121.2(2) . . ?
N2 C6 C5 122.6(2) . . ?
N3 C6 N2 109.7(2) . . ?
N3 C6 C5 127.5(2) . . ?
N3 C7 C8 110.8(2) . . ?
N3 C7 C10 121.4(2) . . ?
C8 C7 C10 127.8(2) . . ?
N7 C25 C24 116.4(2) . . ?
N7 C25 C26 123.1(2) . . ?
C26 C25 C24 120.6(2) . . ?
N2 C8 C7 103.3(2) . . ?
N2 C8 C9 121.8(2) . . ?
C7 C8 C9 134.8(2) . . ?
N4 C14 C15 116.0(2) . . ?
N4 C14 C13 122.5(2) . . ?
C13 C14 C15 121.5(2) . . ?
N8 C30 C29 118.8(2) . . ?
C31 C30 N8 111.1(2) . . ?
C31 C30 C29 130.1(2) . . ?
N7 C29 C30 118.4(2) . . ?
N7 C29 C28 122.7(2) . . ?
C28 C29 C30 118.8(2) . . ?
N1 C5 C6 116.9(2) . . ?
N1 C5 C4 122.1(2) . . ?
C4 C5 C6 120.9(2) . . ?
N4 C10 C7 117.1(2) . . ?
N4 C10 C11 122.1(2) . . ?
C11 C10 C7 120.8(2) . . ?
N9 C31 C30 103.5(2) . . ?
N9 C31 C32 121.6(2) . . ?
C30 C31 C32 134.9(2) . . ?
N8 C33 N9 109.5(2) . . ?
N8 C33 C34 127.2(2) . . ?
N9 C33 C34 123.2(2) . . ?
N10 C34 C33 116.1(2) . . ?
N10 C34 C35 122.4(2) . . ?
C35 C34 C33 121.4(2) . . ?
N6 C24 C25 116.1(2) . . ?
N6 C24 C23 121.7(3) . . ?
C23 C24 C25 122.2(2) . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
N5 C19 H19 117.8 . . ?
N5 C19 C18 124.4(3) . . ?
C18 C19 H19 117.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C29 C28 H28 120.8 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.8 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13 120.6 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.2(3) . . ?
C36 C35 H35 120.9 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
N10 C38 H38 118.1 . . ?
N10 C38 C37 123.7(3) . . ?
C37 C38 H38 118.1 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.7(3) . . ?
C21 C22 H22 120.7 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(2) . . ?
C27 C26 H26 120.9 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(3) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 C22 118.1(3) . . ?
C20 C21 H21 120.9 . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
N6 C20 C21 124.1(3) . . ?
N6 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C38 C37 H37 120.8 . . ?
C38 C37 C36 118.4(3) . . ?
C36 C37 H37 120.8 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N2 C6 N3 -179.7(2) . . . . ?
O1 N2 C6 C5 3.6(4) . . . . ?
O1 N2 C8 C7 179.7(2) . . . . ?
O1 N2 C8 C9 -1.5(4) . . . . ?
O2 N9 C31 C30 -179.4(2) . . . . ?
O2 N9 C31 C32 0.1(4) . . . . ?
O2 N9 C33 N8 179.3(2) . . . . ?
O2 N9 C33 C34 -4.3(4) . . . . ?
N2 C6 C5 N1 6.0(4) . . . . ?
N2 C6 C5 C4 -175.6(2) . . . . ?
N4 C14 C13 C12 -0.1(4) . . . . ?
N4 C10 C11 C12 0.5(4) . . . . ?
N7 C25 C24 N6 -176.9(2) . . . . ?
N7 C25 C24 C23 2.7(4) . . . . ?
N7 C25 C26 C27 1.2(4) . . . . ?
N7 C29 C28 C27 0.9(4) . . . . ?
N3 C6 C5 N1 -170.1(2) . . . . ?
N3 C6 C5 C4 8.4(4) . . . . ?
N3 C7 C8 N2 -0.3(3) . . . . ?
N3 C7 C8 C9 -178.8(3) . . . . ?
N3 C7 C10 N4 -177.4(2) . . . . ?
N3 C7 C10 C11 2.8(4) . . . . ?
N8 C30 C29 N7 -176.1(2) . . . . ?
N8 C30 C29 C28 4.2(4) . . . . ?
N8 C30 C31 N9 0.2(3) . . . . ?
N8 C30 C31 C32 -179.2(3) . . . . ?
N8 C33 C34 N10 177.1(2) . . . . ?
N8 C33 C34 C35 -0.7(4) . . . . ?
N9 C33 C34 N10 1.4(4) . . . . ?
N9 C33 C34 C35 -176.4(2) . . . . ?
N5 C15 C14 N4 169.5(2) . . . . ?
N5 C15 C14 C13 -11.3(3) . . . . ?
N5 C15 C16 C17 1.3(4) . . . . ?
N5 C19 C18 C17 0.7(5) . . . . ?
N10 C34 C35 C36 -1.5(4) . . . . ?
N10 C38 C37 C36 -0.9(5) . . . . ?
N6 C24 C23 C22 1.4(4) . . . . ?
N1 C5 C4 C3 2.8(4) . . . . ?
C15 N5 C19 C18 -0.6(4) . . . . ?
C15 C14 C13 C12 -179.2(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C6 N2 C8 C7 0.4(3) . . . . ?
C6 N2 C8 C9 179.1(2) . . . . ?
C6 N3 C7 C8 0.0(3) . . . . ?
C6 N3 C7 C10 -179.3(2) . . . . ?
C6 C5 C4 C3 -175.5(3) . . . . ?
C7 N3 C6 N2 0.2(3) . . . . ?
C7 N3 C6 C5 176.7(2) . . . . ?
C7 C10 C11 C12 -179.7(2) . . . . ?
C25 N7 C29 C30 179.5(2) . . . . ?
C25 N7 C29 C28 -0.8(4) . . . . ?
C25 C24 C23 C22 -178.2(2) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C8 N2 C6 N3 -0.4(3) . . . . ?
C8 N2 C6 C5 -177.1(2) . . . . ?
C8 C7 C10 N4 3.4(4) . . . . ?
C8 C7 C10 C11 -176.4(2) . . . . ?
C14 N4 C10 C7 179.2(2) . . . . ?
C14 N4 C10 C11 -1.0(4) . . . . ?
C14 C15 C16 C17 -178.8(2) . . . . ?
C14 C13 C12 C11 -0.4(4) . . . . ?
C30 N8 C33 N9 0.1(3) . . . . ?
C30 N8 C33 C34 -176.1(2) . . . . ?
C30 C29 C28 C27 -179.5(2) . . . . ?
C29 N7 C25 C24 178.4(2) . . . . ?
C29 N7 C25 C26 -0.2(4) . . . . ?
C29 C30 C31 N9 179.2(2) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
C5 N1 C1 C2 -0.7(4) . . . . ?
C5 C4 C3 C2 -2.0(4) . . . . ?
C10 N4 C14 C15 180.0(2) . . . . ?
C10 N4 C14 C13 0.8(4) . . . . ?
C10 C7 C8 N2 179.0(2) . . . . ?
C10 C7 C8 C9 0.5(5) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C31 N9 C33 N8 0.0(3) . . . . ?
C31 N9 C33 C34 176.4(2) . . . . ?
C31 C30 C29 N7 4.9(4) . . . . ?
C31 C30 C29 C28 -174.8(3) . . . . ?
C33 N8 C30 C29 -179.3(2) . . . . ?
C33 N8 C30 C31 -0.2(3) . . . . ?
C33 N9 C31 C30 -0.1(3) . . . . ?
C33 N9 C31 C32 179.4(2) . . . . ?
C33 C34 C35 C36 176.2(2) . . . . ?
C34 N10 C38 C37 -0.1(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C24 N6 C20 C21 1.3(4) . . . . ?
C24 C25 C26 C27 -177.4(2) . . . . ?
C24 C23 C22 C21 -0.2(4) . . . . ?
C23 C22 C21 C20 -0.3(4) . . . . ?
C19 N5 C15 C14 179.7(2) . . . . ?
C19 N5 C15 C16 -0.4(4) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C16 C15 C14 N4 -10.4(3) . . . . ?
C16 C15 C14 C13 168.8(2) . . . . ?
C38 N10 C34 C33 -176.5(2) . . . . ?
C38 N10 C34 C35 1.3(4) . . . . ?
C38 C37 C36 C35 0.6(4) . . . . ?
C22 C21 C20 N6 -0.2(4) . . . . ?
C26 C25 C24 N6 1.8(4) . . . . ?
C26 C25 C24 C23 -178.6(2) . . . . ?
C3 C2 C1 N1 1.4(4) . . . . ?
C20 N6 C24 C25 177.7(2) . . . . ?
C20 N6 C24 C23 -1.9(4) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gr-89-72
_database_code_depnum_ccdc_archive 'CCDC 2257699'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 Br2 N5 O Zn'
_chemical_formula_sum            'C19 H15 Br2 N5 O Zn'
_chemical_formula_weight         554.55
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8456(2)
_cell_length_b                   11.1213(2)
_cell_length_c                   17.7284(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8130(10)
_cell_angle_gamma                90
_cell_volume                     1938.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             5455
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+2.7564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2
 At 1.5 times of:
  All C(H,H,H) groups, H1A of O1
2. Uiso/Uaniso restraints and constraints
Uiso(N3) = Uiso(N1) = Uiso(N2) = Uiso(C11) = Uiso(C13) = Uiso(C1) = Uiso(C5) =
Uiso(C6) = Uiso(C10) = Uiso(C12) = Uiso(N5) = Uiso(C14) = Uiso(C2) = Uiso(C4) =
Uiso(C7) = Uiso(C9) = Uiso(C27) = Uiso(O1) = Uiso(C15) = Uiso(N6) = Uiso(C3) =
Uiso(C8) = Uiso(C16) = Uiso(C18) = Uiso(C17)
3. Others
 Sof(Zn1)=Sof(Br2)=Sof(Br1)=Sof(N1)=Sof(N3)=Sof(N2)=Sof(C11)=Sof(C13)=Sof(C1)=
 Sof(H1)=Sof(C5)=Sof(C6)=Sof(C10)=Sof(C12)=Sof(N5)=Sof(C14)=Sof(C2)=Sof(H2A)=
 Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(O1)=Sof(H1A)=Sof(C15)=Sof(H15)=Sof(N6)=Sof(C3)=Sof(H3)=Sof(C8)=
 Sof(H8)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=1-FVAR(1)
 Sof(Br3)=Sof(Br4)=Sof(Zn2)=Sof(O2)=Sof(H2)=Sof(N9)=Sof(N10)=Sof(N8)=Sof(N4)=
 Sof(N7)=Sof(C30)=Sof(C34)=Sof(C29)=Sof(C33)=Sof(C31)=Sof(C23)=Sof(C38)=
 Sof(H38)=Sof(C35)=Sof(H35)=Sof(C24)=Sof(C36)=Sof(H36)=Sof(C22)=Sof(H22)=
 Sof(C37)=Sof(H37)=Sof(C28)=Sof(H28)=Sof(C26)=Sof(H26)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C21)=Sof(H21)=Sof(C19)=Sof(H19)=Sof(C25)=Sof(H25)=
 Sof(C20)=Sof(H20)=FVAR(1)
 Fixed Uiso: Br2(0.03) Br1(0.03)
4.a Free rotating group:
 N1(N3,N2,C11,C13,C1,C5,C6,C10,C12,N5,C14,C2,C4,C7,C9,C27,O1,C15,N6,C3,C8,C16,
 C18,C17)
4.b Rotating group:
 O2(H2)
4.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C35(H35), C36(H36), C22(H22), C37(H37), C28(H28), C26(H26),
 C21(H21), C19(H19), C25(H25), C20(H20), C1(H1), C2(H2A), C4(H4), C7(H7),
 C9(H9), C15(H15), C3(H3), C8(H8), C16(H16), C18(H18), C17(H17)
4.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C27(H27A,H27B,H27C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 0.62585(6) 0.44662(6) 0.36235(3) 0.03012(12) Uani 0.9509(11) 1 d . . P A
1
Br4 Br 0.80045(8) 0.11662(5) 0.33714(5) 0.03283(15) Uani 0.9509(11) 1 d . . P A
1
Zn2 Zn 0.67186(3) 0.24951(3) 0.41426(2) 0.02085(10) Uani 0.9509(11) 1 d . . P A
1
O2 O 1.1498(2) 0.2926(2) 0.60908(13) 0.0316(5) Uani 0.9509(11) 1 d . . P A 1
H2 H 1.198393 0.332010 0.576661 0.038 Uiso 0.9509(11) 1 d R U P A 1
N9 N 0.8389(2) 0.2825(2) 0.50249(13) 0.0196(5) Uani 0.9509(11) 1 d . . P A 1
N10 N 1.0202(2) 0.2755(2) 0.57881(14) 0.0220(5) Uani 0.9509(11) 1 d . . P A 1
N8 N 0.5921(2) 0.1872(2) 0.51417(14) 0.0205(5) Uani 0.9509(11) 1 d . . P A 1
N4 N 1.1852(3) 0.3894(3) 0.48305(16) 0.0257(6) Uani 0.9509(11) 1 d . . P A 1
N7 N 0.4655(2) 0.1812(2) 0.38045(15) 0.0252(5) Uani 0.9509(11) 1 d . . P A 1
C30 C 0.8082(3) 0.2283(3) 0.56968(16) 0.0198(6) Uani 0.9509(11) 1 d . . P A 1
C34 C 1.0544(3) 0.3751(3) 0.45767(16) 0.0201(6) Uani 0.9509(11) 1 d . . P A 1
C29 C 0.6687(3) 0.1878(3) 0.57854(16) 0.0211(6) Uani 0.9509(11) 1 d . . P A 1
C33 C 0.9701(3) 0.3122(3) 0.50994(16) 0.0197(6) Uani 0.9509(11) 1 d . . P A 1
C31 C 0.9221(3) 0.2218(3) 0.61842(16) 0.0229(6) Uani 0.9509(11) 1 d . . P A 1
C23 C 0.3893(3) 0.1506(3) 0.43837(18) 0.0239(6) Uani 0.9509(11) 1 d . . P A 1
C38 C 1.2723(3) 0.4451(3) 0.43882(19) 0.0285(7) Uani 0.9509(11) 1 d . . P A 1
H38 H 1.364416 0.454260 0.456385 0.034 Uiso 0.9509(11) 1 calc R U P A 1
C35 C 1.0059(3) 0.4207(3) 0.38852(17) 0.0254(6) Uani 0.9509(11) 1 d . . P A 1
H35 H 0.913033 0.412268 0.372211 0.030 Uiso 0.9509(11) 1 calc R U P A 1
C24 C 0.4611(3) 0.1497(3) 0.51353(18) 0.0221(6) Uani 0.9509(11) 1 d . . P A 1
C36 C 1.0978(3) 0.4790(3) 0.34397(18) 0.0283(7) Uani 0.9509(11) 1 d . . P A 1
H36 H 1.068212 0.511573 0.296436 0.034 Uiso 0.9509(11) 1 calc R U P A 1
C22 C 0.2515(3) 0.1224(3) 0.4269(2) 0.0341(8) Uani 0.9509(11) 1 d . . P A 1
H22 H 0.198472 0.100057 0.468035 0.041 Uiso 0.9509(11) 1 calc R U P A 1
C37 C 1.2322(3) 0.4892(3) 0.36907(19) 0.0312(7) Uani 0.9509(11) 1 d . . P A 1
H37 H 1.296383 0.526552 0.338292 0.037 Uiso 0.9509(11) 1 calc R U P A 1
C28 C 0.6155(3) 0.1535(3) 0.64708(18) 0.0286(7) Uani 0.9509(11) 1 d . . P A 1
H28 H 0.669736 0.156720 0.692875 0.034 Uiso 0.9509(11) 1 calc R U P A 1
C26 C 0.4818(3) 0.1146(3) 0.64640(19) 0.0308(7) Uani 0.9509(11) 1 d . . P A 1
H26 H 0.443557 0.089507 0.691995 0.037 Uiso 0.9509(11) 1 calc R U P A 1
C32 C 0.9527(3) 0.1718(3) 0.69478(18) 0.0303(7) Uani 0.9509(11) 1 d . . P A 1
H32A H 1.044962 0.138609 0.697531 0.046 Uiso 0.9509(11) 1 calc R U P A 1
H32B H 0.887333 0.108070 0.704923 0.046 Uiso 0.9509(11) 1 calc R U P A 1
H32C H 0.945939 0.235793 0.732447 0.046 Uiso 0.9509(11) 1 calc R U P A 1
C21 C 0.4086(4) 0.1829(3) 0.3108(2) 0.0335(7) Uani 0.9509(11) 1 d . . P A 1
H21 H 0.463439 0.203145 0.270009 0.040 Uiso 0.9509(11) 1 calc R U P A 1
C19 C 0.1942(3) 0.1280(3) 0.3540(2) 0.0404(9) Uani 0.9509(11) 1 d . . P A 1
H19 H 0.100037 0.111898 0.344920 0.048 Uiso 0.9509(11) 1 calc R U P A 1
C25 C 0.4041(3) 0.1123(3) 0.57944(19) 0.0299(7) Uani 0.9509(11) 1 d . . P A 1
H25 H 0.312470 0.085300 0.578582 0.036 Uiso 0.9509(11) 1 calc R U P A 1
C20 C 0.2726(4) 0.1565(3) 0.2954(2) 0.0372(8) Uani 0.9509(11) 1 d . . P A 1
H20 H 0.234796 0.158214 0.245017 0.045 Uiso 0.9509(11) 1 calc R U P A 1
Zn1 Zn 0.7721(7) 0.2925(6) 0.4187(4) 0.0226(19) Uani 0.0491(11) 1 d . . P A 2
Br2 Br 0.796(2) 0.1419(14) 0.3285(11) 0.030 Uiso 0.0491(11) 1 d . U P A 2
Br1 Br 0.6210(16) 0.4534(15) 0.3815(7) 0.030 Uiso 0.0491(11) 1 d . U P A 2
N1 N 0.6105(17) 0.1981(14) 0.4781(9) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
N3 N 0.976(2) 0.381(2) 0.4154(13) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
N2 N 0.8597(17) 0.2682(16) 0.5247(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C11 C 0.6482(17) 0.1896(15) 0.5540(9) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C13 C 0.4795(17) 0.1677(16) 0.4712(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C1 C 1.027(2) 0.436(3) 0.3570(14) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H1 H 0.968360 0.452518 0.314119 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C5 C 1.0574(18) 0.360(2) 0.4766(14) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C6 C 0.9919(17) 0.299(2) 0.5403(12) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C10 C 0.7887(18) 0.2160(17) 0.5776(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C12 C 0.5375(19) 0.1564(19) 0.5947(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
N5 N 0.4353(18) 0.1434(18) 0.5406(11) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C14 C 0.3908(19) 0.1575(19) 0.4040(11) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C2 C 1.163(2) 0.471(3) 0.3552(17) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H2A H 1.196257 0.510077 0.312338 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C4 C 1.1943(19) 0.392(3) 0.4794(16) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H4 H 1.250378 0.376874 0.523515 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C7 C 1.0546(19) 0.277(2) 0.6099(13) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H7 H 1.146487 0.300578 0.620232 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C9 C 0.848(2) 0.189(2) 0.6494(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H9 H 0.796319 0.149261 0.686182 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C27 C 0.513(2) 0.137(3) 0.6751(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H27A H 0.583317 0.083441 0.697363 0.044 Uiso 0.0491(11) 1 calc R U P A 2
H27B H 0.423468 0.100432 0.679842 0.044 Uiso 0.0491(11) 1 calc R U P A 2
H27C H 0.516628 0.214337 0.701684 0.044 Uiso 0.0491(11) 1 calc R U P A 2
O1 O 0.3081(19) 0.105(2) 0.5576(13) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H1A H 0.250022 0.135857 0.527055 0.044 Uiso 0.0491(11) 1 calc R U P A 2
C15 C 0.433(2) 0.175(2) 0.3306(10) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H15 H 0.524865 0.194699 0.321587 0.035 Uiso 0.0491(11) 1 calc R U P A 2
N6 N 0.2611(18) 0.126(2) 0.4169(13) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
C3 C 1.247(2) 0.446(3) 0.4176(18) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H3 H 1.341213 0.466193 0.417828 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C8 C 0.981(2) 0.220(3) 0.6653(12) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H8 H 1.023007 0.203909 0.713573 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C16 C 0.336(2) 0.162(3) 0.2713(12) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H16 H 0.361492 0.172491 0.220718 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C18 C 0.171(2) 0.115(3) 0.3582(15) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H18 H 0.079744 0.094207 0.367634 0.035 Uiso 0.0491(11) 1 calc R U P A 2
C17 C 0.205(2) 0.134(3) 0.2857(14) 0.029(4) Uiso 0.0491(11) 1 d G . P A 2
H17 H 0.137896 0.127584 0.245412 0.035 Uiso 0.0491(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 Zn2 2.4117(7) . ?
Br4 Zn2 2.4138(8) . ?
Zn2 N9 2.243(2) . ?
Zn2 N8 2.091(2) . ?
Zn2 N7 2.224(2) . ?
O2 H2 0.8819 . ?
O2 N10 1.373(3) . ?
N9 C30 1.381(4) . ?
N9 C33 1.334(3) . ?
N10 C33 1.357(4) . ?
N10 C31 1.360(4) . ?
N8 C29 1.337(4) . ?
N8 C24 1.355(4) . ?
N4 C34 1.352(4) . ?
N4 C38 1.342(4) . ?
N7 C23 1.345(4) . ?
N7 C21 1.331(4) . ?
C30 C29 1.461(4) . ?
C30 C31 1.384(4) . ?
C34 C33 1.453(4) . ?
C34 C35 1.389(4) . ?
C29 C28 1.400(4) . ?
C31 C32 1.481(4) . ?
C23 C24 1.478(4) . ?
C23 C22 1.397(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.370(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C24 C25 1.385(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C19 1.386(5) . ?
C37 H37 0.9500 . ?
C28 H28 0.9500 . ?
C28 C26 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(6) . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
Zn1 Br2 2.34(2) . ?
Zn1 Br1 2.399(18) . ?
Zn1 N1 2.216(18) . ?
Zn1 N3 2.244(19) . ?
Zn1 N2 2.05(2) . ?
N1 C11 1.3817 . ?
N1 C13 1.3327 . ?
N3 C1 1.3206 . ?
N3 C5 1.3376 . ?
N2 C6 1.3620 . ?
N2 C10 1.3296 . ?
C11 C10 1.4547 . ?
C11 C12 1.3860 . ?
C13 N5 1.3516 . ?
C13 C14 1.4468 . ?
C1 H1 0.9500 . ?
C1 C2 1.3930 . ?
C5 C6 1.4892 . ?
C5 C4 1.3931 . ?
C6 C7 1.3730 . ?
C10 C9 1.4069 . ?
C12 N5 1.3637 . ?
C12 C27 1.4734 . ?
N5 O1 1.3701 . ?
C14 C15 1.3991 . ?
C14 N6 1.3555 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3774 . ?
C4 H4 0.9500 . ?
C4 C3 1.3760 . ?
C7 H7 0.9500 . ?
C7 C8 1.4000 . ?
C9 H9 0.9500 . ?
C9 C8 1.3770 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 H1A 0.8400 . ?
C15 H15 0.9500 . ?
C15 C16 1.3929 . ?
N6 C18 1.3392 . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.3663 . ?
C18 H18 0.9500 . ?
C18 C17 1.3611 . ?
C17 H17 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
Br3 Zn2 Br4 115.74(2) . . ?
N9 Zn2 Br3 103.59(6) . . ?
N9 Zn2 Br4 96.21(6) . . ?
N8 Zn2 Br3 123.58(7) . . ?
N8 Zn2 Br4 120.42(7) . . ?
N8 Zn2 N9 75.90(9) . . ?
N8 Zn2 N7 74.86(10) . . ?
N7 Zn2 Br3 93.20(7) . . ?
N7 Zn2 Br4 97.80(7) . . ?
N7 Zn2 N9 150.75(9) . . ?
N10 O2 H2 109.7 . . ?
C30 N9 Zn2 110.24(18) . . ?
C33 N9 Zn2 141.52(19) . . ?
C33 N9 C30 105.9(2) . . ?
C33 N10 O2 126.9(2) . . ?
C33 N10 C31 111.1(2) . . ?
C31 N10 O2 121.9(2) . . ?
C29 N8 Zn2 120.12(19) . . ?
C29 N8 C24 120.4(2) . . ?
C24 N8 Zn2 119.5(2) . . ?
C38 N4 C34 119.0(3) . . ?
C23 N7 Zn2 114.7(2) . . ?
C21 N7 Zn2 125.6(2) . . ?
C21 N7 C23 119.1(3) . . ?
N9 C30 C29 118.3(3) . . ?
N9 C30 C31 110.9(3) . . ?
C31 C30 C29 130.8(3) . . ?
N4 C34 C33 114.1(3) . . ?
N4 C34 C35 122.0(3) . . ?
C35 C34 C33 123.8(3) . . ?
N8 C29 C30 113.8(2) . . ?
N8 C29 C28 121.3(3) . . ?
C28 C29 C30 124.8(3) . . ?
N9 C33 N10 108.8(2) . . ?
N9 C33 C34 129.5(3) . . ?
N10 C33 C34 121.6(2) . . ?
N10 C31 C30 103.2(2) . . ?
N10 C31 C32 121.3(3) . . ?
C30 C31 C32 135.5(3) . . ?
N7 C23 C24 115.4(3) . . ?
N7 C23 C22 121.4(3) . . ?
C22 C23 C24 123.2(3) . . ?
N4 C38 H38 119.0 . . ?
N4 C38 C37 121.9(3) . . ?
C37 C38 H38 119.0 . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C36 117.8(3) . . ?
C36 C35 H35 121.1 . . ?
N8 C24 C23 114.8(3) . . ?
N8 C24 C25 120.7(3) . . ?
C25 C24 C23 124.5(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C23 C22 H22 120.9 . . ?
C19 C22 C23 118.2(3) . . ?
C19 C22 H22 120.9 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C29 C28 H28 120.9 . . ?
C26 C28 C29 118.3(3) . . ?
C26 C28 H28 120.9 . . ?
C28 C26 H26 120.0 . . ?
C25 C26 C28 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C21 H21 118.7 . . ?
N7 C21 C20 122.6(3) . . ?
C20 C21 H21 118.7 . . ?
C22 C19 H19 119.9 . . ?
C20 C19 C22 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.5(3) . . ?
C19 C20 H20 120.7 . . ?
Br2 Zn1 Br1 115.4(6) . . ?
N1 Zn1 Br2 94.9(6) . . ?
N1 Zn1 Br1 92.0(6) . . ?
N1 Zn1 N3 152.4(10) . . ?
N3 Zn1 Br2 100.2(8) . . ?
N3 Zn1 Br1 102.0(8) . . ?
N2 Zn1 Br2 118.8(7) . . ?
N2 Zn1 Br1 125.4(7) . . ?
N2 Zn1 N1 77.3(6) . . ?
N2 Zn1 N3 75.2(6) . . ?
C11 N1 Zn1 109.3(5) . . ?
C13 N1 Zn1 142.2(5) . . ?
C13 N1 C11 106.5 . . ?
C1 N3 Zn1 126.7(5) . . ?
C1 N3 C5 119.0 . . ?
C5 N3 Zn1 113.6(5) . . ?
C6 N2 Zn1 120.6(5) . . ?
C10 N2 Zn1 119.5(5) . . ?
C10 N2 C6 119.8 . . ?
N1 C11 C10 118.2 . . ?
N1 C11 C12 110.2 . . ?
C12 C11 C10 131.7 . . ?
N1 C13 N5 108.7 . . ?
N1 C13 C14 129.6 . . ?
N5 C13 C14 121.7 . . ?
N3 C1 H1 118.5 . . ?
N3 C1 C2 123.1 . . ?
C2 C1 H1 118.5 . . ?
N3 C5 C6 115.7 . . ?
N3 C5 C4 121.3 . . ?
C4 C5 C6 123.0 . . ?
N2 C6 C5 113.9 . . ?
N2 C6 C7 121.4 . . ?
C7 C6 C5 124.6 . . ?
N2 C10 C11 114.3 . . ?
N2 C10 C9 121.7 . . ?
C9 C10 C11 124.0 . . ?
C11 C12 C27 135.4 . . ?
N5 C12 C11 103.5 . . ?
N5 C12 C27 121.1 . . ?
C13 N5 C12 111.1 . . ?
C13 N5 O1 127.0 . . ?
C12 N5 O1 121.9 . . ?
C15 C14 C13 124.0 . . ?
N6 C14 C13 114.7 . . ?
N6 C14 C15 121.3 . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 C1 118.0 . . ?
C3 C2 H2A 121.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3 . . ?
C3 C4 H4 120.4 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0 . . ?
C8 C7 H7 120.5 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.4 . . ?
C8 C9 H9 120.8 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 O1 H1A 109.5 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.6 . . ?
C16 C15 H15 121.2 . . ?
C18 N6 C14 119.1 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2 . . ?
C4 C3 H3 120.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6 . . ?
C9 C8 H8 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2 . . ?
C17 C16 H16 119.9 . . ?
N6 C18 H18 118.8 . . ?
N6 C18 C17 122.5 . . ?
C17 C18 H18 118.8 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3 . . ?
C18 C17 H17 120.4 . . ?

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 N9 C30 C29 -14.5(3) . . . . ?
Zn2 N9 C30 C31 165.17(19) . . . . ?
Zn2 N9 C33 N10 -158.4(2) . . . . ?
Zn2 N9 C33 C34 22.8(5) . . . . ?
Zn2 N8 C29 C30 -3.1(3) . . . . ?
Zn2 N8 C29 C28 176.1(2) . . . . ?
Zn2 N8 C24 C23 3.5(3) . . . . ?
Zn2 N8 C24 C25 -177.5(2) . . . . ?
Zn2 N7 C23 C24 -8.9(3) . . . . ?
Zn2 N7 C23 C22 170.8(2) . . . . ?
Zn2 N7 C21 C20 -169.6(2) . . . . ?
O2 N10 C33 N9 -177.7(3) . . . . ?
O2 N10 C33 C34 1.2(4) . . . . ?
O2 N10 C31 C30 177.0(2) . . . . ?
O2 N10 C31 C32 -4.0(4) . . . . ?
N9 C30 C29 N8 12.3(4) . . . . ?
N9 C30 C29 C28 -166.9(3) . . . . ?
N9 C30 C31 N10 1.1(3) . . . . ?
N9 C30 C31 C32 -177.7(3) . . . . ?
N8 C29 C28 C26 2.2(5) . . . . ?
N8 C24 C25 C26 0.6(5) . . . . ?
N4 C34 C33 N9 -179.3(3) . . . . ?
N4 C34 C33 N10 1.9(4) . . . . ?
N4 C34 C35 C36 2.2(4) . . . . ?
N4 C38 C37 C36 1.6(5) . . . . ?
N7 C23 C24 N8 4.0(4) . . . . ?
N7 C23 C24 C25 -175.0(3) . . . . ?
N7 C23 C22 C19 -0.7(5) . . . . ?
N7 C21 C20 C19 0.2(5) . . . . ?
C30 N9 C33 N10 1.2(3) . . . . ?
C30 N9 C33 C34 -177.6(3) . . . . ?
C30 C29 C28 C26 -178.7(3) . . . . ?
C34 N4 C38 C37 0.8(5) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C29 N8 C24 C23 -178.4(2) . . . . ?
C29 N8 C24 C25 0.5(4) . . . . ?
C29 C30 C31 N10 -179.3(3) . . . . ?
C29 C30 C31 C32 1.8(6) . . . . ?
C29 C28 C26 C25 -1.0(5) . . . . ?
C33 N9 C30 C29 178.9(2) . . . . ?
C33 N9 C30 C31 -1.5(3) . . . . ?
C33 N10 C31 C30 -0.3(3) . . . . ?
C33 N10 C31 C32 178.7(3) . . . . ?
C33 C34 C35 C36 180.0(3) . . . . ?
C31 N10 C33 N9 -0.6(3) . . . . ?
C31 N10 C33 C34 178.4(3) . . . . ?
C31 C30 C29 N8 -167.2(3) . . . . ?
C31 C30 C29 C28 13.6(5) . . . . ?
C23 N7 C21 C20 1.2(5) . . . . ?
C23 C24 C25 C26 179.5(3) . . . . ?
C23 C22 C19 C20 2.1(5) . . . . ?
C38 N4 C34 C33 179.2(3) . . . . ?
C38 N4 C34 C35 -2.8(4) . . . . ?
C35 C34 C33 N9 2.7(5) . . . . ?
C35 C34 C33 N10 -176.0(3) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C24 N8 C29 C30 178.8(2) . . . . ?
C24 N8 C29 C28 -2.0(4) . . . . ?
C24 C23 C22 C19 179.0(3) . . . . ?
C22 C23 C24 N8 -175.8(3) . . . . ?
C22 C23 C24 C25 5.3(5) . . . . ?
C22 C19 C20 C21 -1.9(5) . . . . ?
C28 C26 C25 C24 -0.3(5) . . . . ?
C21 N7 C23 C24 179.3(3) . . . . ?
C21 N7 C23 C22 -0.9(4) . . . . ?
Zn1 N1 C11 C10 -13.3(5) . . . . ?
Zn1 N1 C11 C12 166.4(5) . . . . ?
Zn1 N1 C13 N5 -159.9(8) . . . . ?
Zn1 N1 C13 C14 21.2(8) . . . . ?
Zn1 N3 C1 C2 -168.5(6) . . . . ?
Zn1 N3 C5 C6 -9.6(6) . . . . ?
Zn1 N3 C5 C4 170.1(6) . . . . ?
Zn1 N2 C6 C5 5.0(6) . . . . ?
Zn1 N2 C6 C7 -176.3(6) . . . . ?
Zn1 N2 C10 C11 -4.5(6) . . . . ?
Zn1 N2 C10 C9 175.0(6) . . . . ?
N1 C11 C10 N2 12.5 . . . . ?
N1 C11 C10 C9 -167.0 . . . . ?
N1 C11 C12 N5 1.1 . . . . ?
N1 C11 C12 C27 -177.8 . . . . ?
N1 C13 N5 C12 -0.5 . . . . ?
N1 C13 N5 O1 -177.8 . . . . ?
N1 C13 C14 C15 2.6 . . . . ?
N1 C13 C14 N6 -179.2 . . . . ?
N3 C1 C2 C3 0.2 . . . . ?
N3 C5 C6 N2 3.7 . . . . ?
N3 C5 C6 C7 -174.8 . . . . ?
N3 C5 C4 C3 -0.7 . . . . ?
N2 C6 C7 C8 0.9 . . . . ?
N2 C10 C9 C8 1.9 . . . . ?
C11 N1 C13 N5 1.2 . . . . ?
C11 N1 C13 C14 -177.7 . . . . ?
C11 C10 C9 C8 -178.7 . . . . ?
C11 C12 N5 C13 -0.4 . . . . ?
C11 C12 N5 O1 177.1 . . . . ?
C13 N1 C11 C10 178.8 . . . . ?
C13 N1 C11 C12 -1.5 . . . . ?
C13 C14 C15 C16 180.0 . . . . ?
C13 C14 N6 C18 179.2 . . . . ?
C1 N3 C5 C6 179.3 . . . . ?
C1 N3 C5 C4 -1.0 . . . . ?
C1 C2 C3 C4 -1.9 . . . . ?
C5 N3 C1 C2 1.3 . . . . ?
C5 C6 C7 C8 179.4 . . . . ?
C5 C4 C3 C2 2.1 . . . . ?
C6 N2 C10 C11 178.9 . . . . ?
C6 N2 C10 C9 -1.6 . . . . ?
C6 C5 C4 C3 179.0 . . . . ?
C6 C7 C8 C9 -0.7 . . . . ?
C10 N2 C6 C5 -178.4 . . . . ?
C10 N2 C6 C7 0.2 . . . . ?
C10 C11 C12 N5 -179.2 . . . . ?
C10 C11 C12 C27 1.8 . . . . ?
C10 C9 C8 C7 -0.7 . . . . ?
C12 C11 C10 N2 -167.1 . . . . ?
C12 C11 C10 C9 13.4 . . . . ?
N5 C13 C14 C15 -176.2 . . . . ?
N5 C13 C14 N6 2.0 . . . . ?
C14 C13 N5 C12 178.5 . . . . ?
C14 C13 N5 O1 1.2 . . . . ?
C14 C15 C16 C17 0.4 . . . . ?
C14 N6 C18 C17 0.9 . . . . ?
C4 C5 C6 N2 -176.0 . . . . ?
C4 C5 C6 C7 5.5 . . . . ?
C27 C12 N5 C13 178.8 . . . . ?
C27 C12 N5 O1 -3.8 . . . . ?
C15 C14 N6 C18 -2.5 . . . . ?
C15 C16 C17 C18 -2.0 . . . . ?
N6 C14 C15 C16 1.9 . . . . ?
N6 C18 C17 C16 1.4 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gr-88-72
_database_code_depnum_ccdc_archive 'CCDC 2257701'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C19 H15 Cl2 N5 O Zn), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C19.75 H16.5 Cl3.50 N5 O Zn'
_chemical_formula_weight         529.28
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6299(2)
_cell_length_b                   13.3659(3)
_cell_length_c                   17.2735(4)
_cell_angle_alpha                106.5120(10)
_cell_angle_beta                 100.9700(10)
_cell_angle_gamma                107.4580(10)
_cell_volume                     2140.29(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1070
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9959
_reflns_number_total             11719
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11719
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+2.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl11-C1A = Cl12-C1A
 1.771 with sigma of 0.01
 Cl11-Cl12
 2.916 with sigma of 0.03
 Cl13-C1B = Cl14-C1B
 1.771 with sigma of 0.01
 Cl13-Cl14
 2.916 with sigma of 0.03
 O2-H2A = O1-H1
 0.84 with sigma of 0.02
 Zn4-Cl8 \\sim Zn2-Cl4 \\sim Zn2-Cl3 \\sim Zn4-Cl7
 with sigma of 0.02
 Zn3-Cl6 \\sim Zn1-Cl2 \\sim Zn3-Cl5 \\sim Zn1-Cl1
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl11 \\sim Cl12 \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl13 \\sim Cl14 \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uiso(Cl12) = Uiso(Cl11) = Uiso(C1A)
Uiso(N16) = Uiso(N17) = Uiso(N15) = Uiso(C67) = Uiso(C63) = Uiso(C68) =
Uiso(C71) = Uiso(C58) = Uiso(C62) = Uiso(C66) = Uiso(C64) = Uiso(C69) =
Uiso(N18) = Uiso(C72) = Uiso(C59) = Uiso(C61) = Uiso(C65) = Uiso(C70) =
Uiso(O4) = Uiso(N19) = Uiso(C73) = Uiso(C60) = Uiso(C76) = Uiso(C74) = Uiso(C75)
Uiso(Cl13) = Uiso(C1B) = Uiso(Cl14)
Uiso(N11) = Uiso(N10) = Uiso(N12) = Uiso(C44) = Uiso(C48) = Uiso(C43) =
Uiso(C39) = Uiso(C49) = Uiso(C52) = Uiso(C45) = Uiso(C47) = Uiso(C42) =
Uiso(C40) = Uiso(C50) = Uiso(N13) = Uiso(C53) = Uiso(C46) = Uiso(C41) =
Uiso(C51) = Uiso(O3) = Uiso(N14) = Uiso(C54) = Uiso(C57) = Uiso(C55) = Uiso(C56)
Uiso(Cl12) = Uiso(Cl11) = Uiso(C1A) = Uiso(C1B) = Uiso(Cl13) = Uiso(Cl14)
Uiso(Cl7) = Uiso(Cl8)
3. Rigid body (RIGU) restrains
 Cl11, Cl12, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, Cl14, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Zn4)=Sof(Cl7)=Sof(Cl8)=Sof(N16)=Sof(O4)=Sof(N15)=Sof(N17)=Sof(N18)=
 Sof(N19)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=
 Sof(H61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=
 Sof(H66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=
 Sof(C76)=Sof(H76)=1-FVAR(1)
 Sof(Zn2)=Sof(Cl3)=Sof(Cl4)=Sof(O2)=Sof(H2A)=Sof(N5)=Sof(N6)=Sof(N7)=Sof(N8)=
 Sof(N9)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=FVAR(1)
 Sof(Zn3)=Sof(Cl5)=Sof(Cl6)=Sof(N11)=Sof(O3)=Sof(N10)=Sof(N12)=Sof(N13)=
 Sof(N14)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C52)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(H57)=1-FVAR(2)
 Sof(Zn1)=Sof(Cl1)=Sof(Cl2)=Sof(O1)=Sof(H1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=
 Sof(N20)=Sof(C1)=Sof(H1A)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(C10)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=FVAR(2)
 Sof(Cl13)=Sof(Cl14)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=0.5*(1-FVAR(4))
 Sof(Cl11)=Sof(Cl12)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=0.5*FVAR(4)
5.a Free rotating group:
 N11(O3,N10,N12,N13,N14,C39,C40,C41,C42,C43,C44,C45,C46,C47,C48,C49,C50,C51,
 C52,C53,C54,C55,C56,C57), N16(O4,N15,N17,N18,N19,C58,C59,C60,C61,C62,C63,C64,
 C65,C66,C67,C68,C69,C70,C71,C72,C73,C74,C75,C76)
5.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C1A(H1AA,H1AB), C1B(H1BA,H1BB)
5.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
 C54(H54), C55(H55), C56(H56), C57(H57), C1(H1A), C2(H2), C3(H3), C4(H4),
 C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C30(H30), C31(H31), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64),
  C65(H65), C66(H66), C73(H73), C74(H74), C75(H75), C76(H76)
5.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.68673(3) 0.27096(2) 0.10214(2) 0.02155(8) Uani 0.9600(10) 1 d D . P A
1
Zn3 Zn 0.6708(7) 0.3184(6) 0.0644(4) 0.026(2) Uani 0.0400(10) 1 d D . P A 2
Cl1 Cl 0.80841(11) 0.22648(8) 0.01181(5) 0.03119(16) Uani 0.9600(10) 1 d D . P
A 1
Cl2 Cl 0.45392(12) 0.20991(13) 0.05494(9) 0.0297(3) Uani 0.9600(10) 1 d D . P A
1
Cl5 Cl 0.766(3) 0.1999(19) 0.0019(18) 0.047(9) Uiso 0.0400(10) 1 d D . P A 2
Cl6 Cl 0.460(2) 0.223(3) 0.069(2) 0.014(5) Uiso 0.0400(10) 1 d D . P A 2
O1 O 0.7292(2) 0.70548(14) 0.09048(11) 0.0335(4) Uani 0.9600(10) 1 d D . P A 1
H1 H 0.697(3) 0.670(3) 0.0372(12) 0.050 Uiso 0.9600(10) 1 d D U P A 1
N1 N 0.72261(19) 0.44839(15) 0.10999(11) 0.0205(4) Uani 0.9600(10) 1 d . . P A
1
N2 N 0.77942(19) 0.36767(15) 0.23107(11) 0.0192(3) Uani 0.9600(10) 1 d . . P A
1
N3 N 0.7359(2) 0.61698(16) 0.11478(12) 0.0238(4) Uani 0.9600(10) 1 d . . P A 1
N4 N 0.6370(2) 0.55307(19) -0.05748(13) 0.0303(5) Uani 0.9600(10) 1 d . . P A 1
N11 N 0.7397(16) 0.4925(14) 0.1217(11) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
O3 O 0.888(2) 0.3521(18) 0.4034(11) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
N10 N 0.637(2) 0.3832(18) -0.0424(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
N12 N 0.7624(14) 0.3494(13) 0.1985(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
N13 N 0.8477(18) 0.3735(15) 0.3311(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
N14 N 0.796(2) 0.1486(16) 0.2979(14) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C39 C 0.580(3) 0.320(2) -0.1244(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H39 H 0.5633 0.2421 -0.1420 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C40 C 0.543(3) 0.364(2) -0.1850(11) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H40 H 0.5022 0.3167 -0.2431 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C41 C 0.568(3) 0.479(2) -0.1589(13) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H41 H 0.5445 0.5112 -0.1989 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C42 C 0.629(3) 0.545(2) -0.0728(13) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H42 H 0.6474 0.6236 -0.0532 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C43 C 0.660(2) 0.4935(18) -0.0171(12) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C44 C 0.7205(19) 0.5561(15) 0.0759(12) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C45 C 0.752(2) 0.6707(15) 0.1143(14) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H45 H 0.7407 0.7154 0.0815 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C46 C 0.800(3) 0.7182(14) 0.2025(14) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H46 H 0.8191 0.7959 0.2304 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C47 C 0.819(2) 0.6534(13) 0.2497(12) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H47 H 0.8510 0.6854 0.3098 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C48 C 0.7898(17) 0.5391(13) 0.2067(11) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C49 C 0.8073(16) 0.4618(13) 0.2482(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C50 C 0.8619(19) 0.4789(14) 0.3323(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C51 C 0.927(3) 0.5786(16) 0.4127(10) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H51A H 0.8955 0.6387 0.4065 0.042 Uiso 0.0400(10) 1 calc R U P A 2
H51B H 1.0275 0.6053 0.4258 0.042 Uiso 0.0400(10) 1 calc R U P A 2
H51C H 0.8996 0.5575 0.4587 0.042 Uiso 0.0400(10) 1 calc R U P A 2
C52 C 0.7881(16) 0.2964(14) 0.2505(11) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C53 C 0.759(2) 0.1768(14) 0.2307(13) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
C54 C 0.697(2) 0.0966(13) 0.1483(13) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H54 H 0.6725 0.1176 0.1013 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C55 C 0.674(3) -0.0155(13) 0.1383(16) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H55 H 0.6324 -0.0726 0.0835 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C56 C 0.710(3) -0.0432(15) 0.2080(17) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H56 H 0.6932 -0.1195 0.2017 0.033 Uiso 0.0400(10) 1 calc R U P A 2
C57 C 0.772(3) 0.0405(17) 0.2862(16) 0.028(3) Uiso 0.0400(10) 1 d G . P A 2
H57 H 0.7983 0.0211 0.3339 0.033 Uiso 0.0400(10) 1 calc R U P A 2
N20 N 0.7131(2) 0.15007(16) 0.16169(12) 0.0240(4) Uani 0.9600(10) 1 d . . P A 1
C1 C 0.6092(3) 0.3602(2) -0.08299(15) 0.0276(5) Uani 0.9600(10) 1 d . . P A 1
H1A H 0.6156 0.3033 -0.0614 0.033 Uiso 0.9600(10) 1 calc R U P A 1
C2 C 0.5624(3) 0.3358(2) -0.16952(15) 0.0311(5) Uani 0.9600(10) 1 d . . P A 1
H2 H 0.5364 0.2613 -0.2084 0.037 Uiso 0.9600(10) 1 calc R U P A 1
C3 C 0.5537(3) 0.4201(2) -0.19878(15) 0.0326(5) Uani 0.9600(10) 1 d . . P A 1
H3 H 0.5223 0.4045 -0.2578 0.039 Uiso 0.9600(10) 1 calc R U P A 1
C4 C 0.5914(3) 0.5275(2) -0.14114(16) 0.0343(6) Uani 0.9600(10) 1 d . . P A 1
H4 H 0.5846 0.5853 -0.1615 0.041 Uiso 0.9600(10) 1 calc R U P A 1
C5 C 0.6464(2) 0.4706(2) -0.02912(14) 0.0234(5) Uani 0.9600(10) 1 d . . P A 1
C6 C 0.6997(2) 0.50789(18) 0.06284(14) 0.0213(4) Uani 0.9600(10) 1 d . . P A 1
C7 C 0.7841(2) 0.62964(18) 0.19749(14) 0.0230(4) Uani 0.9600(10) 1 d . . P A 1
C8 C 0.8279(3) 0.74063(19) 0.26681(15) 0.0314(5) Uani 0.9600(10) 1 d . . P A 1
H8A H 0.8397 0.7999 0.2429 0.047 Uiso 0.9600(10) 1 calc R U P A 1
H8B H 0.9157 0.7555 0.3072 0.047 Uiso 0.9600(10) 1 calc R U P A 1
H8C H 0.7571 0.7395 0.2959 0.047 Uiso 0.9600(10) 1 calc R U P A 1
C9 C 0.7747(2) 0.52269(18) 0.19297(13) 0.0204(4) Uani 0.9600(10) 1 d . . P A 1
C10 C 0.8110(2) 0.47973(18) 0.25872(13) 0.0193(4) Uani 0.9600(10) 1 d . . P A 1
C11 C 0.8761(2) 0.54598(18) 0.34425(14) 0.0227(4) Uani 0.9600(10) 1 d . . P A 1
H11 H 0.9017 0.6254 0.3635 0.027 Uiso 0.9600(10) 1 calc R U P A 1
C12 C 0.9025(2) 0.4936(2) 0.40046(14) 0.0258(5) Uani 0.9600(10) 1 d . . P A 1
H12 H 0.9456 0.5373 0.4591 0.031 Uiso 0.9600(10) 1 calc R U P A 1
C13 C 0.8665(2) 0.37792(19) 0.37197(14) 0.0241(4) Uani 0.9600(10) 1 d . . P A 1
H13 H 0.8825 0.3413 0.4104 0.029 Uiso 0.9600(10) 1 calc R U P A 1
C14 C 0.8064(2) 0.31695(18) 0.28561(13) 0.0201(4) Uani 0.9600(10) 1 d . . P A 1
C15 C 0.7706(2) 0.19374(18) 0.24633(14) 0.0210(4) Uani 0.9600(10) 1 d . . P A 1
C16 C 0.7968(3) 0.1285(2) 0.29227(16) 0.0283(5) Uani 0.9600(10) 1 d . . P A 1
H16 H 0.8368 0.1609 0.3520 0.034 Uiso 0.9600(10) 1 calc R U P A 1
C17 C 0.7635(3) 0.0147(2) 0.24903(18) 0.0353(6) Uani 0.9600(10) 1 d . . P A 1
H17 H 0.7807 -0.0318 0.2789 0.042 Uiso 0.9600(10) 1 calc R U P A 1
C18 C 0.7052(3) -0.0302(2) 0.16221(17) 0.0344(6) Uani 0.9600(10) 1 d . . P A 1
H18 H 0.6819 -0.1079 0.1315 0.041 Uiso 0.9600(10) 1 calc R U P A 1
C19 C 0.6812(3) 0.0402(2) 0.12077(16) 0.0318(5) Uani 0.9600(10) 1 d . . P A 1
H19 H 0.6406 0.0093 0.0610 0.038 Uiso 0.9600(10) 1 calc R U P A 1
Zn2 Zn 0.70642(3) 0.29942(2) 0.59020(2) 0.02048(8) Uani 0.9458(10) 1 d D . P B
1
Cl3 Cl 0.83602(8) 0.21268(6) 0.52931(4) 0.02582(13) Uani 0.9458(10) 1 d D . P B
1
Cl4 Cl 0.49826(13) 0.19137(16) 0.59369(8) 0.0289(2) Uani 0.9458(10) 1 d D . P B
1
O2 O 0.5027(2) 0.39442(16) 0.30113(11) 0.0334(4) Uani 0.9458(10) 1 d D . P B 1
H2A H 0.473(3) 0.3207(16) 0.276(2) 0.050 Uiso 0.9458(10) 1 d D U P B 1
N5 N 0.4515(2) 0.18806(19) 0.26565(13) 0.0293(5) Uani 0.9458(10) 1 d . . P B 1
N6 N 0.5607(2) 0.40265(17) 0.38159(13) 0.0251(4) Uani 0.9458(10) 1 d . . P B 1
N7 N 0.6357(2) 0.35578(16) 0.48844(12) 0.0216(4) Uani 0.9458(10) 1 d . . P B 1
N8 N 0.77695(19) 0.47562(16) 0.64990(12) 0.0216(4) Uani 0.9458(10) 1 d . . P B
1
N9 N 0.82078(19) 0.33694(16) 0.72124(12) 0.0224(4) Uani 0.9458(10) 1 d . . P B
1
C20 C 0.5097(3) 0.1074(2) 0.36776(15) 0.0262(5) Uani 0.9458(10) 1 d . . P B 1
H20 H 0.5475 0.1161 0.4248 0.031 Uiso 0.9458(10) 1 calc R U P B 1
C21 C 0.4561(3) 0.0020(2) 0.30349(16) 0.0309(5) Uani 0.9458(10) 1 d . . P B 1
H21 H 0.4580 -0.0623 0.3161 0.037 Uiso 0.9458(10) 1 calc R U P B 1
C22 C 0.3998(3) -0.0090(2) 0.22074(16) 0.0333(6) Uani 0.9458(10) 1 d . . P B 1
H22 H 0.3626 -0.0805 0.1762 0.040 Uiso 0.9458(10) 1 calc R U P B 1
C23 C 0.3989(3) 0.0855(2) 0.20464(16) 0.0336(6) Uani 0.9458(10) 1 d . . P B 1
H23 H 0.3595 0.0780 0.1481 0.040 Uiso 0.9458(10) 1 calc R U P B 1
C24 C 0.5069(2) 0.1991(2) 0.34669(14) 0.0238(5) Uani 0.9458(10) 1 d . . P B 1
C25 C 0.5661(2) 0.31499(19) 0.40601(14) 0.0224(4) Uani 0.9458(10) 1 d . . P B 1
C26 C 0.6273(2) 0.5015(2) 0.44828(16) 0.0260(5) Uani 0.9458(10) 1 d . . P B 1
C27 C 0.6388(3) 0.6108(2) 0.43876(19) 0.0367(6) Uani 0.9458(10) 1 d . . P B 1
H27A H 0.5979 0.5976 0.3792 0.055 Uiso 0.9458(10) 1 calc R U P B 1
H27B H 0.7364 0.6605 0.4576 0.055 Uiso 0.9458(10) 1 calc R U P B 1
H27C H 0.5895 0.6462 0.4733 0.055 Uiso 0.9458(10) 1 calc R U P B 1
C28 C 0.6735(2) 0.47072(19) 0.51521(15) 0.0232(5) Uani 0.9458(10) 1 d . . P B 1
C29 C 0.7503(2) 0.53710(19) 0.60407(15) 0.0234(5) Uani 0.9458(10) 1 d . . P B 1
C30 C 0.7964(3) 0.6545(2) 0.64204(17) 0.0305(5) Uani 0.9458(10) 1 d . . P B 1
H30 H 0.7789 0.6983 0.6097 0.037 Uiso 0.9458(10) 1 calc R U P B 1
C31 C 0.8678(3) 0.7053(2) 0.72742(17) 0.0332(6) Uani 0.9458(10) 1 d . . P B 1
H31 H 0.8987 0.7847 0.7543 0.040 Uiso 0.9458(10) 1 calc R U P B 1
C32 C 0.8947(3) 0.6409(2) 0.77405(16) 0.0289(5) Uani 0.9458(10) 1 d . . P B 1
H32 H 0.9444 0.6751 0.8327 0.035 Uiso 0.9458(10) 1 calc R U P B 1
C33 C 0.8469(2) 0.5245(2) 0.73250(14) 0.0229(4) Uani 0.9458(10) 1 d . . P B 1
C34 C 0.8697(2) 0.44501(19) 0.77385(14) 0.0215(4) Uani 0.9458(10) 1 d . . P B 1
C35 C 0.9371(3) 0.4774(2) 0.85976(15) 0.0281(5) Uani 0.9458(10) 1 d . . P B 1
H35 H 0.9725 0.5542 0.8963 0.034 Uiso 0.9458(10) 1 calc R U P B 1
C36 C 0.9514(3) 0.3952(2) 0.89052(15) 0.0307(5) Uani 0.9458(10) 1 d . . P B 1
H36 H 0.9959 0.4152 0.9489 0.037 Uiso 0.9458(10) 1 calc R U P B 1
C37 C 0.9011(3) 0.2844(2) 0.83655(16) 0.0279(5) Uani 0.9458(10) 1 d . . P B 1
H37 H 0.9101 0.2271 0.8568 0.033 Uiso 0.9458(10) 1 calc R U P B 1
C38 C 0.8368(2) 0.2591(2) 0.75169(15) 0.0249(5) Uani 0.9458(10) 1 d . . P B 1
H38 H 0.8029 0.1831 0.7138 0.030 Uiso 0.9458(10) 1 calc R U P B 1
Zn4 Zn 0.6473(5) 0.2647(4) 0.5280(3) 0.0234(14) Uani 0.0542(10) 1 d D . P B 2
Cl7 Cl 0.7967(14) 0.1764(12) 0.5298(9) 0.031(3) Uiso 0.0542(10) 1 d D . P B 2
Cl8 Cl 0.516(3) 0.199(3) 0.6048(19) 0.031(3) Uiso 0.0542(10) 1 d D . P B 2
N16 N 0.6270(13) 0.3849(11) 0.4727(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
O4 O 0.9346(17) 0.6581(12) 0.8243(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
N15 N 0.5372(16) 0.1683(12) 0.3920(9) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
N17 N 0.7638(11) 0.4297(10) 0.6310(7) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
N18 N 0.8668(14) 0.5860(11) 0.7428(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
N19 N 0.9422(17) 0.4836(14) 0.8499(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C58 C 0.498(2) 0.0576(12) 0.3571(10) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H58 H 0.5187 0.0176 0.3919 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C59 C 0.427(2) -0.0025(13) 0.2718(10) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H59 H 0.4006 -0.0818 0.2482 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C60 C 0.395(2) 0.0574(16) 0.2217(9) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H60 H 0.3460 0.0191 0.1630 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C61 C 0.4340(19) 0.1729(15) 0.2582(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H61 H 0.4121 0.2152 0.2255 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C62 C 0.5067(16) 0.2258(13) 0.3442(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C63 C 0.5550(15) 0.3498(13) 0.3902(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C64 C 0.5291(18) 0.4253(15) 0.3544(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H64 H 0.4780 0.3999 0.2964 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C65 C 0.5795(19) 0.5384(14) 0.4052(9) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H65 H 0.5645 0.5915 0.3816 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C66 C 0.6514(17) 0.5744(12) 0.4898(9) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H66 H 0.6842 0.6515 0.5253 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C67 C 0.6749(13) 0.4933(11) 0.5223(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C68 C 0.7498(12) 0.5183(10) 0.6096(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C69 C 0.8135(15) 0.6171(10) 0.6795(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C70 C 0.8291(19) 0.7365(10) 0.6951(10) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H70A H 0.9123 0.7754 0.6826 0.047 Uiso 0.0542(10) 1 calc R U P B 2
H70B H 0.8373 0.7742 0.7546 0.047 Uiso 0.0542(10) 1 calc R U P B 2
H70C H 0.7479 0.7384 0.6585 0.047 Uiso 0.0542(10) 1 calc R U P B 2
C71 C 0.8366(12) 0.4727(11) 0.7130(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C72 C 0.8766(15) 0.4157(13) 0.7673(8) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
C73 C 0.8476(18) 0.3002(13) 0.7408(9) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H73 H 0.8031 0.2530 0.6830 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C74 C 0.886(2) 0.2560(15) 0.8012(11) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H74 H 0.8663 0.1775 0.7852 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C75 C 0.952(2) 0.3272(17) 0.8851(10) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H75 H 0.9786 0.2982 0.9271 0.037 Uiso 0.0542(10) 1 calc R U P B 2
C76 C 0.978(2) 0.4385(17) 0.9061(9) 0.031(3) Uiso 0.0542(10) 1 d G . P B 2
H76 H 1.0244 0.4869 0.9635 0.037 Uiso 0.0542(10) 1 calc R U P B 2
Cl9 Cl 1.13421(8) 0.02785(6) 0.31875(5) 0.04740(17) Uani 1 1 d . . . . .
Cl10 Cl 1.06606(8) 0.11852(6) 0.47173(5) 0.04870(18) Uani 1 1 d . . . . .
C77 C 1.1669(3) 0.0485(2) 0.42780(19) 0.0414(6) Uani 1 1 d . . . . .
H77A H 1.1444 -0.0253 0.4347 0.050 Uiso 1 1 calc R U . . .
H77B H 1.2662 0.0937 0.4580 0.050 Uiso 1 1 calc R U . . .
Cl11 Cl -0.0342(9) -0.0288(7) -0.0751(5) 0.1730(19) Uiso 0.358(2) 1 d D U P C
-1
Cl12 Cl 0.0301(8) -0.0071(7) 0.1073(5) 0.1730(19) Uiso 0.358(2) 1 d D U P C -1
Cl13 Cl 0.061(2) 0.0917(18) -0.0261(14) 0.1730(19) Uiso 0.142(2) 1 d D U P C -2
Cl14 Cl -0.090(2) -0.1297(15) -0.0333(13) 0.1730(19) Uiso 0.142(2) 1 d D U P C
-2
C1A C -0.085(2) -0.074(2) 0.0040(8) 0.1730(19) Uiso 0.358(2) 1 d D U P C -1
H1AA H -0.1035 -0.1558 -0.0134 0.208 Uiso 0.358(2) 1 calc R U P C -1
H1AB H -0.1738 -0.0654 0.0058 0.208 Uiso 0.358(2) 1 calc R U P C -1
C1B C -0.079(5) 0.012(2) 0.001(4) 0.1730(19) Uiso 0.142(2) 1 d D U P C -2
H1BA H -0.0622 0.0414 0.0627 0.208 Uiso 0.142(2) 1 calc R U P C -2
H1BB H -0.1660 0.0160 -0.0275 0.208 Uiso 0.142(2) 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2722(8) . ?
Zn1 Cl2 2.2578(12) . ?
Zn1 N1 2.2456(18) . ?
Zn1 N2 2.0895(17) . ?
Zn1 N20 2.2033(19) . ?
Zn3 Cl5 2.258(15) . ?
Zn3 Cl6 2.253(16) . ?
Zn3 N11 2.080(18) . ?
Zn3 N10 2.263(18) . ?
Zn3 N12 2.200(17) . ?
O1 H1 0.850(18) . ?
O1 N3 1.379(2) . ?
N1 C6 1.328(3) . ?
N1 C9 1.381(3) . ?
N2 C10 1.347(3) . ?
N2 C14 1.344(3) . ?
N3 C6 1.366(3) . ?
N3 C7 1.365(3) . ?
N4 C4 1.339(3) . ?
N4 C5 1.349(3) . ?
N11 C44 1.3457 . ?
N11 C48 1.3457 . ?
O3 N13 1.3774 . ?
N10 C39 1.3313 . ?
N10 C43 1.3425 . ?
N12 C49 1.3792 . ?
N12 C52 1.3301 . ?
N13 C50 1.3653 . ?
N13 C52 1.3627 . ?
N14 C53 1.3435 . ?
N14 C57 1.3373 . ?
C39 H39 0.9500 . ?
C39 C40 1.3843 . ?
C40 H40 0.9500 . ?
C40 C41 1.3940 . ?
C41 H41 0.9500 . ?
C41 C42 1.3979 . ?
C42 H42 0.9500 . ?
C42 C43 1.3812 . ?
C43 C44 1.4883 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3940 . ?
C46 H46 0.9500 . ?
C46 C47 1.3782 . ?
C47 H47 0.9500 . ?
C47 C48 1.4014 . ?
C48 C49 1.4504 . ?
C49 C50 1.3813 . ?
C50 C51 1.4870 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.4570 . ?
C53 C54 1.4002 . ?
C54 H54 0.9500 . ?
C54 C55 1.3958 . ?
C55 H55 0.9500 . ?
C55 C56 1.3776 . ?
C56 H56 0.9500 . ?
C56 C57 1.3677 . ?
C57 H57 0.9500 . ?
N20 C15 1.346(3) . ?
N20 C19 1.339(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.389(3) . ?
C1 C5 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(3) . ?
C7 C8 1.488(3) . ?
C7 C9 1.381(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.451(3) . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 C15 1.486(3) . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
Zn2 Cl3 2.2725(6) . ?
Zn2 Cl4 2.2734(11) . ?
Zn2 N7 2.1936(18) . ?
Zn2 N8 2.1067(19) . ?
Zn2 N9 2.1897(19) . ?
O2 H2A 0.882(18) . ?
O2 N6 1.368(3) . ?
N5 C23 1.341(3) . ?
N5 C24 1.358(3) . ?
N6 C25 1.366(3) . ?
N6 C26 1.355(3) . ?
N7 C25 1.337(3) . ?
N7 C28 1.375(3) . ?
N8 C29 1.344(3) . ?
N8 C33 1.338(3) . ?
N9 C34 1.344(3) . ?
N9 C38 1.331(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C20 C24 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.453(3) . ?
C26 C27 1.488(3) . ?
C26 C28 1.387(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.457(3) . ?
C29 C30 1.401(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 C34 1.489(3) . ?
C34 C35 1.395(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
Zn4 Cl7 2.245(11) . ?
Zn4 Cl8 2.263(16) . ?
Zn4 N16 2.131(14) . ?
Zn4 N15 2.209(14) . ?
Zn4 N17 2.204(13) . ?
N16 C63 1.3513 . ?
N16 C67 1.3333 . ?
O4 N18 1.3620 . ?
N15 C58 1.3239 . ?
N15 C62 1.3357 . ?
N17 C68 1.3762 . ?
N17 C71 1.3375 . ?
N18 C69 1.3615 . ?
N18 C71 1.3652 . ?
N19 C72 1.3599 . ?
N19 C76 1.3349 . ?
C58 H58 0.9500 . ?
C58 C59 1.3879 . ?
C59 H59 0.9500 . ?
C59 C60 1.3965 . ?
C60 H60 0.9500 . ?
C60 C61 1.3845 . ?
C61 H61 0.9500 . ?
C61 C62 1.3935 . ?
C62 C63 1.4921 . ?
C63 C64 1.3906 . ?
C64 H64 0.9500 . ?
C64 C65 1.3873 . ?
C65 H65 0.9500 . ?
C65 C66 1.3812 . ?
C66 H66 0.9500 . ?
C66 C67 1.4175 . ?
C67 C68 1.4546 . ?
C68 C69 1.3811 . ?
C69 C70 1.4924 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.4455 . ?
C72 C73 1.3947 . ?
C73 H73 0.9500 . ?
C73 C74 1.3913 . ?
C74 H74 0.9500 . ?
C74 C75 1.3883 . ?
C75 H75 0.9500 . ?
C75 C76 1.3531 . ?
C76 H76 0.9500 . ?
Cl9 C77 1.773(3) . ?
Cl10 C77 1.763(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
Cl11 C1A 1.757(10) . ?
Cl12 C1A 1.757(10) . ?
Cl13 C1B 1.775(10) . ?
Cl14 C1B 1.771(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

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
Cl2 Zn1 Cl1 120.48(5) . . ?
N1 Zn1 Cl1 99.32(5) . . ?
N1 Zn1 Cl2 94.88(7) . . ?
N2 Zn1 Cl1 123.22(6) . . ?
N2 Zn1 Cl2 116.30(6) . . ?
N2 Zn1 N1 75.73(7) . . ?
N2 Zn1 N20 75.14(7) . . ?
N20 Zn1 Cl1 93.64(6) . . ?
N20 Zn1 Cl2 101.04(7) . . ?
N20 Zn1 N1 150.66(7) . . ?
Cl5 Zn3 N10 95.1(10) . . ?
Cl6 Zn3 Cl5 111.2(12) . . ?
Cl6 Zn3 N10 107.1(12) . . ?
N11 Zn3 Cl5 133.8(9) . . ?
N11 Zn3 Cl6 114.9(11) . . ?
N11 Zn3 N10 74.1(6) . . ?
N11 Zn3 N12 76.8(6) . . ?
N12 Zn3 Cl5 100.6(9) . . ?
N12 Zn3 Cl6 90.7(10) . . ?
N12 Zn3 N10 150.2(9) . . ?
N3 O1 H1 99(2) . . ?
C6 N1 Zn1 141.95(15) . . ?
C6 N1 C9 106.28(18) . . ?
C9 N1 Zn1 111.38(13) . . ?
C10 N2 Zn1 119.88(14) . . ?
C14 N2 Zn1 119.40(14) . . ?
C14 N2 C10 120.72(18) . . ?
C6 N3 O1 126.86(18) . . ?
C7 N3 O1 122.58(19) . . ?
C7 N3 C6 110.54(18) . . ?
C4 N4 C5 118.5(2) . . ?
C44 N11 Zn3 120.8(5) . . ?
C48 N11 Zn3 118.4(5) . . ?
C48 N11 C44 120.4 . . ?
C39 N10 Zn3 125.9(4) . . ?
C39 N10 C43 118.8 . . ?
C43 N10 Zn3 114.5(4) . . ?
C49 N12 Zn3 111.7(5) . . ?
C52 N12 Zn3 141.8(5) . . ?
C52 N12 C49 106.5 . . ?
C50 N13 O3 122.7 . . ?
C52 N13 O3 126.6 . . ?
C52 N13 C50 110.6 . . ?
C57 N14 C53 119.2 . . ?
N10 C39 H39 118.6 . . ?
N10 C39 C40 122.8 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4 . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.2 . . ?
C43 C42 H42 120.9 . . ?
N10 C43 C42 122.7 . . ?
N10 C43 C44 114.9 . . ?
C42 C43 C44 122.4 . . ?
N11 C44 C43 114.9 . . ?
N11 C44 C45 121.5 . . ?
C45 C44 C43 123.5 . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.0 . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.3 . . ?
C48 C47 H47 120.8 . . ?
N11 C48 C47 121.1 . . ?
N11 C48 C49 114.8 . . ?
C47 C48 C49 124.1 . . ?
N12 C49 C48 117.8 . . ?
N12 C49 C50 110.6 . . ?
C50 C49 C48 131.6 . . ?
N13 C50 C49 103.6 . . ?
N13 C50 C51 121.2 . . ?
C49 C50 C51 135.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12 C52 N13 108.7 . . ?
N12 C52 C53 128.9 . . ?
N13 C52 C53 122.4 . . ?
N14 C53 C52 114.8 . . ?
N14 C53 C54 122.2 . . ?
C54 C53 C52 123.0 . . ?
C53 C54 H54 121.4 . . ?
C55 C54 C53 117.2 . . ?
C55 C54 H54 121.4 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.2 . . ?
C57 C56 H56 120.4 . . ?
N14 C57 C56 122.3 . . ?
N14 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C15 N20 Zn1 115.62(14) . . ?
C19 N20 Zn1 125.65(16) . . ?
C19 N20 C15 118.7(2) . . ?
C2 C1 H1A 121.2 . . ?
C5 C1 H1A 121.2 . . ?
C5 C1 C2 117.7(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
N4 C4 C3 122.2(2) . . ?
N4 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
N4 C5 C1 122.7(2) . . ?
N4 C5 C6 114.0(2) . . ?
C1 C5 C6 123.2(2) . . ?
N1 C6 N3 108.83(18) . . ?
N1 C6 C5 128.8(2) . . ?
N3 C6 C5 122.34(19) . . ?
N3 C7 C8 121.0(2) . . ?
N3 C7 C9 103.47(19) . . ?
C9 C7 C8 135.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C7 110.88(19) . . ?
N1 C9 C10 118.00(19) . . ?
C7 C9 C10 131.1(2) . . ?
N2 C10 C9 114.70(18) . . ?
N2 C10 C11 120.6(2) . . ?
C11 C10 C9 124.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(2) . . ?
C14 C13 H13 120.9 . . ?
N2 C14 C13 121.3(2) . . ?
N2 C14 C15 115.13(19) . . ?
C13 C14 C15 123.59(19) . . ?
N20 C15 C14 114.68(19) . . ?
N20 C15 C16 122.1(2) . . ?
C16 C15 C14 123.2(2) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(2) . . ?
C19 C18 H18 120.7 . . ?
N20 C19 C18 122.5(2) . . ?
N20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
Cl3 Zn2 Cl4 118.70(6) . . ?
N7 Zn2 Cl3 97.81(5) . . ?
N7 Zn2 Cl4 99.48(6) . . ?
N8 Zn2 Cl3 122.49(6) . . ?
N8 Zn2 Cl4 118.71(7) . . ?
N8 Zn2 N7 76.05(7) . . ?
N8 Zn2 N9 74.51(7) . . ?
N9 Zn2 Cl3 96.07(5) . . ?
N9 Zn2 Cl4 96.44(6) . . ?
N9 Zn2 N7 150.49(7) . . ?
N6 O2 H2A 99(2) . . ?
C23 N5 C24 119.0(2) . . ?
C25 N6 O2 125.8(2) . . ?
C26 N6 O2 123.93(19) . . ?
C26 N6 C25 110.22(19) . . ?
C25 N7 Zn2 140.82(16) . . ?
C25 N7 C28 106.41(18) . . ?
C28 N7 Zn2 112.77(15) . . ?
C29 N8 Zn2 119.16(15) . . ?
C33 N8 Zn2 119.77(15) . . ?
C33 N8 C29 121.1(2) . . ?
C34 N9 Zn2 116.55(15) . . ?
C38 N9 Zn2 123.97(15) . . ?
C38 N9 C34 119.4(2) . . ?
C21 C20 H20 120.8 . . ?
C24 C20 H20 120.8 . . ?
C24 C20 C21 118.4(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
N5 C23 C22 122.5(2) . . ?
N5 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
N5 C24 C20 121.7(2) . . ?
N5 C24 C25 113.6(2) . . ?
C20 C24 C25 124.7(2) . . ?
N6 C25 C24 122.2(2) . . ?
N7 C25 N6 108.8(2) . . ?
N7 C25 C24 129.0(2) . . ?
N6 C26 C27 121.3(2) . . ?
N6 C26 C28 104.3(2) . . ?
C28 C26 C27 134.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C26 110.2(2) . . ?
N7 C28 C29 118.0(2) . . ?
C26 C28 C29 131.7(2) . . ?
N8 C29 C28 114.0(2) . . ?
N8 C29 C30 120.4(2) . . ?
C30 C29 C28 125.6(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(2) . . ?
C33 C32 H32 120.9 . . ?
N8 C33 C32 121.3(2) . . ?
N8 C33 C34 114.5(2) . . ?
C32 C33 C34 124.2(2) . . ?
N9 C34 C33 114.52(19) . . ?
N9 C34 C35 121.4(2) . . ?
C35 C34 C33 124.1(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 121.0 . . ?
C36 C37 C38 118.0(2) . . ?
C38 C37 H37 121.0 . . ?
N9 C38 C37 122.7(2) . . ?
N9 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
Cl7 Zn4 Cl8 103.1(11) . . ?
N16 Zn4 Cl7 131.3(6) . . ?
N16 Zn4 Cl8 125.7(11) . . ?
N16 Zn4 N15 73.7(4) . . ?
N16 Zn4 N17 75.1(4) . . ?
N15 Zn4 Cl7 93.2(6) . . ?
N15 Zn4 Cl8 109.0(10) . . ?
N17 Zn4 Cl7 103.6(5) . . ?
N17 Zn4 Cl8 93.3(10) . . ?
N17 Zn4 N15 148.4(7) . . ?
C63 N16 Zn4 119.9(4) . . ?
C67 N16 Zn4 119.0(4) . . ?
C67 N16 C63 120.7 . . ?
C58 N15 Zn4 123.2(3) . . ?
C58 N15 C62 119.5 . . ?
C62 N15 Zn4 117.3(3) . . ?
C68 N17 Zn4 113.3(4) . . ?
C71 N17 Zn4 139.6(4) . . ?
C71 N17 C68 106.7 . . ?
O4 N18 C71 126.0 . . ?
C69 N18 O4 124.0 . . ?
C69 N18 C71 110.0 . . ?
C76 N19 C72 119.2 . . ?
N15 C58 H58 118.6 . . ?
N15 C58 C59 122.8 . . ?
C59 C58 H58 118.6 . . ?
C58 C59 H59 121.1 . . ?
C58 C59 C60 117.9 . . ?
C60 C59 H59 121.1 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.4 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.8 . . ?
C60 C61 C62 118.4 . . ?
C62 C61 H61 120.8 . . ?
N15 C62 C61 122.0 . . ?
N15 C62 C63 114.9 . . ?
C61 C62 C63 123.1 . . ?
N16 C63 C62 113.9 . . ?
N16 C63 C64 121.2 . . ?
C64 C63 C62 124.9 . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.5 . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.9 . . ?
C65 C66 C67 118.2 . . ?
C67 C66 H66 120.9 . . ?
N16 C67 C66 120.8 . . ?
N16 C67 C68 114.6 . . ?
C66 C67 C68 124.6 . . ?
N17 C68 C67 117.4 . . ?
N17 C68 C69 110.0 . . ?
C69 C68 C67 132.6 . . ?
N18 C69 C68 104.7 . . ?
N18 C69 C70 121.2 . . ?
C68 C69 C70 134.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N17 C71 N18 108.7 . . ?
N17 C71 C72 129.3 . . ?
N18 C71 C72 122.0 . . ?
N19 C72 C71 114.4 . . ?
N19 C72 C73 120.9 . . ?
C73 C72 C71 124.6 . . ?
C72 C73 H73 120.8 . . ?
C74 C73 C72 118.3 . . ?
C74 C73 H73 120.8 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.6 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.8 . . ?
C76 C75 H75 120.6 . . ?
N19 C76 C75 123.1 . . ?
N19 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
Cl9 C77 H77A 109.6 . . ?
Cl9 C77 H77B 109.6 . . ?
Cl10 C77 Cl9 110.22(15) . . ?
Cl10 C77 H77A 109.6 . . ?
Cl10 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
Cl11 C1A Cl12 117.4(10) . . ?
Cl11 C1A H1AA 107.9 . . ?
Cl11 C1A H1AB 107.9 . . ?
Cl12 C1A H1AA 107.9 . . ?
Cl12 C1A H1AB 107.9 . . ?
H1AA C1A H1AB 107.2 . . ?
Cl13 C1B H1BA 110.1 . . ?
Cl13 C1B H1BB 110.1 . . ?
Cl14 C1B Cl13 107.9(12) . . ?
Cl14 C1B H1BA 110.1 . . ?
Cl14 C1B H1BB 110.1 . . ?
H1BA C1B H1BB 108.4 . . ?

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 N1 C6 N3 171.36(18) . . . . ?
Zn1 N1 C6 C5 -9.2(4) . . . . ?
Zn1 N1 C9 C7 -174.33(15) . . . . ?
Zn1 N1 C9 C10 6.3(2) . . . . ?
Zn1 N2 C10 C9 0.3(3) . . . . ?
Zn1 N2 C10 C11 -178.35(16) . . . . ?
Zn1 N2 C14 C13 -179.28(17) . . . . ?
Zn1 N2 C14 C15 2.2(3) . . . . ?
Zn1 N20 C15 C14 0.2(3) . . . . ?
Zn1 N20 C15 C16 -178.36(18) . . . . ?
Zn1 N20 C19 C18 177.7(2) . . . . ?
Zn3 N11 C44 C43 -5.5(6) . . . . ?
Zn3 N11 C44 C45 172.7(6) . . . . ?
Zn3 N11 C48 C47 -170.6(6) . . . . ?
Zn3 N11 C48 C49 8.1(6) . . . . ?
Zn3 N10 C39 C40 169.8(6) . . . . ?
Zn3 N10 C43 C42 -171.7(5) . . . . ?
Zn3 N10 C43 C44 7.7(5) . . . . ?
Zn3 N12 C49 C48 -0.6(5) . . . . ?
Zn3 N12 C49 C50 178.8(5) . . . . ?
Zn3 N12 C52 N13 -178.0(8) . . . . ?
Zn3 N12 C52 C53 1.1(8) . . . . ?
O1 N3 C6 N1 179.2(2) . . . . ?
O1 N3 C6 C5 -0.2(4) . . . . ?
O1 N3 C7 C8 2.2(3) . . . . ?
O1 N3 C7 C9 -179.2(2) . . . . ?
N1 C9 C10 N2 -4.7(3) . . . . ?
N1 C9 C10 C11 173.9(2) . . . . ?
N2 C10 C11 C12 -2.6(3) . . . . ?
N2 C14 C15 N20 -1.5(3) . . . . ?
N2 C14 C15 C16 177.0(2) . . . . ?
N3 C7 C9 N1 0.1(3) . . . . ?
N3 C7 C9 C10 179.3(2) . . . . ?
N4 C5 C6 N1 -179.1(2) . . . . ?
N4 C5 C6 N3 0.2(3) . . . . ?
N11 C44 C45 C46 -2.1 . . . . ?
N11 C48 C49 N12 -4.7 . . . . ?
N11 C48 C49 C50 176.0 . . . . ?
O3 N13 C50 C49 -179.1 . . . . ?
O3 N13 C50 C51 1.8 . . . . ?
O3 N13 C52 N12 179.1 . . . . ?
O3 N13 C52 C53 0.0 . . . . ?
N10 C39 C40 C41 0.2 . . . . ?
N10 C43 C44 N11 -2.0 . . . . ?
N10 C43 C44 C45 179.9 . . . . ?
N12 C49 C50 N13 -0.2 . . . . ?
N12 C49 C50 C51 178.7 . . . . ?
N12 C52 C53 N14 -179.0 . . . . ?
N12 C52 C53 C54 0.6 . . . . ?
N13 C52 C53 N14 0.0 . . . . ?
N13 C52 C53 C54 179.6 . . . . ?
N14 C53 C54 C55 0.4 . . . . ?
C39 N10 C43 C42 -1.2 . . . . ?
C39 N10 C43 C44 178.1 . . . . ?
C39 C40 C41 C42 -0.2 . . . . ?
C40 C41 C42 C43 -0.5 . . . . ?
C41 C42 C43 N10 1.2 . . . . ?
C41 C42 C43 C44 -178.0 . . . . ?
C42 C43 C44 N11 177.3 . . . . ?
C42 C43 C44 C45 -0.8 . . . . ?
C43 N10 C39 C40 0.5 . . . . ?
C43 C44 C45 C46 175.9 . . . . ?
C44 N11 C48 C47 2.1 . . . . ?
C44 N11 C48 C49 -179.1 . . . . ?
C44 C45 C46 C47 1.8 . . . . ?
C45 C46 C47 C48 0.3 . . . . ?
C46 C47 C48 N11 -2.3 . . . . ?
C46 C47 C48 C49 179.0 . . . . ?
C47 C48 C49 N12 174.0 . . . . ?
C47 C48 C49 C50 -5.3 . . . . ?
C48 N11 C44 C43 -178.0 . . . . ?
C48 N11 C44 C45 0.1 . . . . ?
C48 C49 C50 N13 179.1 . . . . ?
C48 C49 C50 C51 -1.9 . . . . ?
C49 N12 C52 N13 0.1 . . . . ?
C49 N12 C52 C53 179.2 . . . . ?
C50 N13 C52 N12 -0.2 . . . . ?
C50 N13 C52 C53 -179.4 . . . . ?
C52 N12 C49 C48 -179.4 . . . . ?
C52 N12 C49 C50 0.1 . . . . ?
C52 N13 C50 C49 0.2 . . . . ?
C52 N13 C50 C51 -178.9 . . . . ?
C52 C53 C54 C55 -179.1 . . . . ?
C53 N14 C57 C56 -0.3 . . . . ?
C53 C54 C55 C56 0.3 . . . . ?
C54 C55 C56 C57 -1.0 . . . . ?
C55 C56 C57 N14 1.0 . . . . ?
C57 N14 C53 C52 179.1 . . . . ?
C57 N14 C53 C54 -0.4 . . . . ?
N20 C15 C16 C17 0.6(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C5 C6 N1 0.6(4) . . . . ?
C1 C5 C6 N3 179.9(2) . . . . ?
C2 C1 C5 N4 0.9(4) . . . . ?
C2 C1 C5 C6 -178.8(2) . . . . ?
C2 C3 C4 N4 0.4(4) . . . . ?
C4 N4 C5 C1 -0.8(4) . . . . ?
C4 N4 C5 C6 178.9(2) . . . . ?
C5 N4 C4 C3 0.1(4) . . . . ?
C5 C1 C2 C3 -0.3(4) . . . . ?
C6 N1 C9 C7 0.1(3) . . . . ?
C6 N1 C9 C10 -179.25(19) . . . . ?
C6 N3 C7 C8 -178.8(2) . . . . ?
C6 N3 C7 C9 -0.2(3) . . . . ?
C7 N3 C6 N1 0.3(3) . . . . ?
C7 N3 C6 C5 -179.2(2) . . . . ?
C7 C9 C10 N2 176.1(2) . . . . ?
C7 C9 C10 C11 -5.3(4) . . . . ?
C8 C7 C9 N1 178.4(3) . . . . ?
C8 C7 C9 C10 -2.4(5) . . . . ?
C9 N1 C6 N3 -0.2(2) . . . . ?
C9 N1 C6 C5 179.2(2) . . . . ?
C9 C10 C11 C12 178.9(2) . . . . ?
C10 N2 C14 C13 0.4(3) . . . . ?
C10 N2 C14 C15 -178.05(19) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 N2 -2.1(3) . . . . ?
C12 C13 C14 C15 176.3(2) . . . . ?
C13 C14 C15 N20 180.0(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 N2 C10 C9 -179.37(19) . . . . ?
C14 N2 C10 C11 1.9(3) . . . . ?
C14 C15 C16 C17 -177.9(2) . . . . ?
C15 N20 C19 C18 0.0(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 N20 0.3(4) . . . . ?
C19 N20 C15 C14 178.1(2) . . . . ?
C19 N20 C15 C16 -0.4(4) . . . . ?
Zn2 N7 C25 N6 -179.50(17) . . . . ?
Zn2 N7 C25 C24 -1.6(4) . . . . ?
Zn2 N7 C28 C26 179.43(15) . . . . ?
Zn2 N7 C28 C29 -1.0(3) . . . . ?
Zn2 N8 C29 C28 -0.3(3) . . . . ?
Zn2 N8 C29 C30 -179.76(18) . . . . ?
Zn2 N8 C33 C32 -179.85(17) . . . . ?
Zn2 N8 C33 C34 1.1(3) . . . . ?
Zn2 N9 C34 C33 -4.4(2) . . . . ?
Zn2 N9 C34 C35 176.31(17) . . . . ?
Zn2 N9 C38 C37 -175.12(18) . . . . ?
O2 N6 C25 N7 177.4(2) . . . . ?
O2 N6 C25 C24 -0.7(3) . . . . ?
O2 N6 C26 C27 1.8(4) . . . . ?
O2 N6 C26 C28 -177.6(2) . . . . ?
N5 C24 C25 N6 2.3(3) . . . . ?
N5 C24 C25 N7 -175.4(2) . . . . ?
N6 C26 C28 N7 0.4(3) . . . . ?
N6 C26 C28 C29 -179.2(2) . . . . ?
N7 C28 C29 N8 0.9(3) . . . . ?
N7 C28 C29 C30 -179.7(2) . . . . ?
N8 C29 C30 C31 -0.9(4) . . . . ?
N8 C33 C34 N9 2.2(3) . . . . ?
N8 C33 C34 C35 -178.5(2) . . . . ?
N9 C34 C35 C36 -0.9(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C20 C24 C25 N6 179.7(2) . . . . ?
C20 C24 C25 N7 2.1(4) . . . . ?
C21 C20 C24 N5 1.0(4) . . . . ?
C21 C20 C24 C25 -176.3(2) . . . . ?
C21 C22 C23 N5 0.7(4) . . . . ?
C23 N5 C24 C20 -0.3(4) . . . . ?
C23 N5 C24 C25 177.3(2) . . . . ?
C24 N5 C23 C22 -0.6(4) . . . . ?
C24 C20 C21 C22 -0.9(4) . . . . ?
C25 N6 C26 C27 179.1(2) . . . . ?
C25 N6 C26 C28 -0.3(3) . . . . ?
C25 N7 C28 C26 -0.3(3) . . . . ?
C25 N7 C28 C29 179.3(2) . . . . ?
C26 N6 C25 N7 0.1(3) . . . . ?
C26 N6 C25 C24 -178.0(2) . . . . ?
C26 C28 C29 N8 -179.6(2) . . . . ?
C26 C28 C29 C30 -0.2(4) . . . . ?
C27 C26 C28 N7 -178.9(3) . . . . ?
C27 C26 C28 C29 1.6(5) . . . . ?
C28 N7 C25 N6 0.1(2) . . . . ?
C28 N7 C25 C24 178.0(2) . . . . ?
C28 C29 C30 C31 179.8(2) . . . . ?
C29 N8 C33 C32 0.0(3) . . . . ?
C29 N8 C33 C34 -179.10(19) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 N8 0.1(4) . . . . ?
C31 C32 C33 C34 179.0(2) . . . . ?
C32 C33 C34 N9 -176.8(2) . . . . ?
C32 C33 C34 C35 2.5(4) . . . . ?
C33 N8 C29 C28 179.9(2) . . . . ?
C33 N8 C29 C30 0.4(3) . . . . ?
C33 C34 C35 C36 179.8(2) . . . . ?
C34 N9 C38 C37 0.8(3) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C36 C37 C38 N9 -0.8(4) . . . . ?
C38 N9 C34 C33 179.5(2) . . . . ?
C38 N9 C34 C35 0.1(3) . . . . ?
Zn4 N16 C63 C62 -5.2(4) . . . . ?
Zn4 N16 C63 C64 174.0(4) . . . . ?
Zn4 N16 C67 C66 -173.7(4) . . . . ?
Zn4 N16 C67 C68 5.9(4) . . . . ?
Zn4 N15 C58 C59 179.0(4) . . . . ?
Zn4 N15 C62 C61 -178.1(4) . . . . ?
Zn4 N15 C62 C63 1.3(4) . . . . ?
Zn4 N17 C68 C67 -6.2(4) . . . . ?
Zn4 N17 C68 C69 173.8(4) . . . . ?
Zn4 N17 C71 N18 -171.7(6) . . . . ?
Zn4 N17 C71 C72 5.7(6) . . . . ?
N16 C63 C64 C65 0.3 . . . . ?
N16 C67 C68 N17 0.5 . . . . ?
N16 C67 C68 C69 -179.5 . . . . ?
O4 N18 C69 C68 -177.6 . . . . ?
O4 N18 C69 C70 1.4 . . . . ?
O4 N18 C71 N17 177.1 . . . . ?
O4 N18 C71 C72 -0.5 . . . . ?
N15 C58 C59 C60 -0.9 . . . . ?
N15 C62 C63 N16 2.4 . . . . ?
N15 C62 C63 C64 -176.7 . . . . ?
N17 C68 C69 N18 0.5 . . . . ?
N17 C68 C69 C70 -178.3 . . . . ?
N17 C71 C72 N19 -175.3 . . . . ?
N17 C71 C72 C73 2.2 . . . . ?
N18 C71 C72 N19 1.8 . . . . ?
N18 C71 C72 C73 179.3 . . . . ?
N19 C72 C73 C74 1.0 . . . . ?
C58 N15 C62 C61 0.0 . . . . ?
C58 N15 C62 C63 179.4 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.9 . . . . ?
C60 C61 C62 N15 -0.9 . . . . ?
C60 C61 C62 C63 179.7 . . . . ?
C61 C62 C63 N16 -178.2 . . . . ?
C61 C62 C63 C64 2.7 . . . . ?
C62 N15 C58 C59 1.0 . . . . ?
C62 C63 C64 C65 179.4 . . . . ?
C63 N16 C67 C66 0.1 . . . . ?
C63 N16 C67 C68 179.7 . . . . ?
C63 C64 C65 C66 -1.3 . . . . ?
C64 C65 C66 C67 1.6 . . . . ?
C65 C66 C67 N16 -1.1 . . . . ?
C65 C66 C67 C68 179.4 . . . . ?
C66 C67 C68 N17 -179.9 . . . . ?
C66 C67 C68 C69 0.1 . . . . ?
C67 N16 C63 C62 -178.9 . . . . ?
C67 N16 C63 C64 0.2 . . . . ?
C67 C68 C69 N18 -179.4 . . . . ?
C67 C68 C69 C70 1.7 . . . . ?
C68 N17 C71 N18 0.6 . . . . ?
C68 N17 C71 C72 178.0 . . . . ?
C69 N18 C71 N17 -0.2 . . . . ?
C69 N18 C71 C72 -177.9 . . . . ?
C71 N17 C68 C67 179.3 . . . . ?
C71 N17 C68 C69 -0.7 . . . . ?
C71 N18 C69 C68 -0.2 . . . . ?
C71 N18 C69 C70 178.9 . . . . ?
C71 C72 C73 C74 -176.4 . . . . ?
C72 N19 C76 C75 -0.3 . . . . ?
C72 C73 C74 C75 -0.7 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N19 0.6 . . . . ?
C76 N19 C72 C71 177.1 . . . . ?
C76 N19 C72 C73 -0.5 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
