#------------------------------------------------------------------------------
#$Date: 2023-05-17 01:50:17 +0300 (Wed, 17 May 2023) $
#$Revision: 283811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713052
loop_
_publ_author_name
'Shekhovtsov, Nikita'
'Nikolaenkova, Elena B.'
'Vorob'eva, Sofia'
'Plyusnin, Victor F.'
'Vinogradova, Katerina A.'
'Sukhikh, Taisiya'
'Tikhonov, Alexsei Ya.'
'Bushuev, Mark B.'
_publ_section_title
;
 Luminescence of ESIPT-capable zinc(II) complexes with a
 1-hydroxy-1H-imidazole-based ligand: exploring the impact of substitution
 in the proton-donating moiety
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01190A
_journal_year                    2023
_chemical_formula_moiety         '(C19 H15 Cl2 N5 O Zn), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C19.75 H16.5 Cl3.5 N5 O Zn'
_chemical_formula_weight         529.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.5120(10)
_cell_angle_beta                 100.9700(10)
_cell_angle_gamma                107.4580(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6299(2)
_cell_length_b                   13.3659(3)
_cell_length_c                   17.2735(4)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.51
_cell_volume                     2140.29(8)
_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)'
_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_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_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_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_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
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.072
_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_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0386
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9959
_reflns_number_total             11719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01190a2.cif
_cod_data_source_block           gr-88-72
_cod_original_formula_sum        'C19.75 H16.5 Cl3.50 N5 O Zn'
_cod_database_code               7713052
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.772
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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 . . . . ?
