#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/37/7213727.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_7213727
loop_
_publ_author_name
'Zhang, Ruilong'
'Zhang, Qiong'
'Liu, Zhaodi'
'Yang, Longmei'
'Wu, Jieying'
'Zhou, Hongping'
'Yang, Jiaxiang'
'Tian, Yupeng'
_publ_section_title
;
 Two polymorphs and cocrystal of styryl-pyridine derivatives with tuned
 emission induced by Co2+ and Zn(phen)32+
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2039
_journal_paper_doi               10.1039/c3ce42069h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H40 Cl2 N7 O9 Zn'
_chemical_formula_weight         1019.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.231(5)
_cell_angle_beta                 92.082(5)
_cell_angle_gamma                113.369(5)
_cell_formula_units_Z            2
_cell_length_a                   10.976(5)
_cell_length_b                   12.928(5)
_cell_length_c                   18.049(5)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      2.28
_cell_volume                     2349.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0013(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.4766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                5156
_reflns_number_total             8187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42069h.txt
_cod_data_source_block           tian691
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7213727
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.47662(6) 0.24427(5) 0.78958(4) 0.0467(3) Uani 1 1 d U
Cl2 Cl 0.2296(2) 0.30056(16) 0.07085(12) 0.0799(6) Uani 1 1 d U
Cl1 Cl 0.2692(2) 0.77307(16) 0.68257(11) 0.0774(6) Uani 1 1 d U
N6 N 0.2727(5) 0.1339(4) 0.8154(3) 0.0516(12) Uani 1 1 d U
N1 N 0.5499(4) 0.1133(4) 0.8083(3) 0.0469(12) Uani 1 1 d U
N3 N 0.6609(5) 0.3706(4) 0.7524(3) 0.0539(13) Uani 1 1 d U
O9 O 0.7026(4) 0.6595(4) 0.5837(2) 0.0663(12) Uani 1 1 d U
C42 C 0.6385(6) 0.0287(5) 0.9045(4) 0.0538(16) Uani 1 1 d U
N5 N 0.3773(5) 0.3596(4) 0.7964(3) 0.0498(12) Uani 1 1 d U
N2 N 0.5394(5) 0.2690(4) 0.9060(3) 0.0475(12) Uani 1 1 d U
C32 C 0.7904(10) 0.4187(8) 0.5634(5) 0.091(3) Uani 1 1 d U
H108 H 0.8658 0.4632 0.5387 0.109 Uiso 1 1 calc R
N4 N 0.4566(5) 0.2209(4) 0.6720(3) 0.0550(13) Uani 1 1 d U
C10 C 0.4782(6) 0.5184(5) 0.5714(4) 0.0566(16) Uani 1 1 d U
H113 H 0.4641 0.5308 0.6205 0.068 Uiso 1 1 calc R
C50 C 0.5918(5) 0.1096(5) 0.8799(3) 0.0453(14) Uani 1 1 d U
C49 C 0.5892(5) 0.1938(4) 0.9316(3) 0.0437(13) Uani 1 1 d U
C7 C 0.7510(6) 0.6206(5) 0.4352(4) 0.0585(16) Uani 1 1 d U
H109 H 0.7481 0.6090 0.3842 0.070 Uiso 1 1 calc R
C45 C 0.6318(6) 0.1945(5) 1.0053(3) 0.0546(16) Uani 1 1 d U
C25 C 0.1996(6) 0.1919(6) 0.8333(3) 0.0562(16) Uani 1 1 d U
C5 C 0.9925(6) 0.7440(5) 0.4273(4) 0.0572(16) Uani 1 1 d U
C9 C 0.6001(6) 0.5795(5) 0.5440(3) 0.0528(15) Uani 1 1 d U
C18 C 0.1761(7) 0.3756(7) 0.8318(4) 0.0687(19) Uani 1 1 d U
C26 C 0.2536(6) 0.3109(5) 0.8203(3) 0.0514(15) Uani 1 1 d U
C38 C 0.5645(7) 0.2856(5) 0.6354(3) 0.0553(16) Uani 1 1 d U
C41 C 0.6398(6) -0.0513(5) 0.8528(4) 0.0615(17) Uani 1 1 d U
H105 H 0.6693 -0.1068 0.8669 0.074 Uiso 1 1 calc R
C15 C 0.4254(7) 0.4693(5) 0.7819(3) 0.0562(16) Uani 1 1 d U
H103 H 0.5126 0.5032 0.7672 0.067 Uiso 1 1 calc R
C30 C 0.5765(8) 0.2778(6) 0.5598(4) 0.0684(19) Uani 1 1 d U
C8 C 0.6261(6) 0.5615(5) 0.4706(3) 0.0525(15) Uani 1 1 d U
C44 C 0.6791(7) 0.1111(6) 1.0279(4) 0.069(2) Uani 1 1 d U
H28 H 0.7088 0.1114 1.0769 0.083 Uiso 1 1 calc R
C4 C 1.0097(7) 0.7375(6) 0.3527(4) 0.0716(19) Uani 1 1 d U
H29 H 0.9390 0.6925 0.3216 0.086 Uiso 1 1 calc R
O6 O 0.2266(7) 0.2025(5) 0.0361(4) 0.125(2) Uani 1 1 d U
C37 C 0.6738(6) 0.3649(5) 0.6789(4) 0.0557(16) Uani 1 1 d U
C40 C 0.5975(7) -0.0474(6) 0.7813(4) 0.0689(19) Uani 1 1 d U
H32 H 0.5982 -0.1004 0.7466 0.083 Uiso 1 1 calc R
C39 C 0.5524(6) 0.0369(5) 0.7598(4) 0.0547(15) Uani 1 1 d U
H33 H 0.5241 0.0388 0.7108 0.066 Uiso 1 1 calc R
C43 C 0.6818(6) 0.0321(6) 0.9802(4) 0.0648(18) Uani 1 1 d U
H34 H 0.7126 -0.0215 0.9969 0.078 Uiso 1 1 calc R
C6 C 0.8681(7) 0.6883(6) 0.4639(4) 0.0653(18) Uani 1 1 d U
H35 H 0.8714 0.7022 0.5147 0.078 Uiso 1 1 calc R
C1 C 1.1043(7) 0.8114(6) 0.4681(4) 0.0686(19) Uani 1 1 d U
H36 H 1.1003 0.8206 0.5190 0.082 Uiso 1 1 calc R
C21 C 0.0721(6) 0.1394(6) 0.8624(4) 0.0694(19) Uani 1 1 d U
N106 N 1.2369(6) 0.8594(5) 0.3630(4) 0.0807(18) Uani 1 1 d U
C46 C 0.6258(7) 0.2754(6) 1.0527(4) 0.0669(18) Uani 1 1 d U
H39 H 0.6554 0.2788 1.1019 0.080 Uiso 1 1 calc R
C47 C 0.5765(8) 0.3509(6) 1.0274(4) 0.076(2) Uani 1 1 d U
H40 H 0.5700 0.4053 1.0591 0.091 Uiso 1 1 calc R
O8 O 0.2842(7) 0.3905(5) 0.0243(4) 0.128(2) Uani 1 1 d U
C48 C 0.5358(7) 0.3442(6) 0.9523(4) 0.0625(17) Uani 1 1 d U
H42 H 0.5043 0.3969 0.9348 0.075 Uiso 1 1 calc R
C27 C 0.3546(8) 0.1479(6) 0.6318(4) 0.0720(19) Uani 1 1 d U
H43 H 0.2781 0.1032 0.6555 0.086 Uiso 1 1 calc R
C33 C 0.7892(7) 0.4340(6) 0.6424(5) 0.072(2) Uani 1 1 d U
C24 C 0.2219(6) 0.0254(6) 0.8248(4) 0.0672(19) Uani 1 1 d U
H45 H 0.2699 -0.0163 0.8110 0.081 Uiso 1 1 calc R
C31 C 0.6926(10) 0.3467(8) 0.5258(5) 0.089(2) Uani 1 1 d U
H46 H 0.6987 0.3400 0.4749 0.106 Uiso 1 1 calc R
C12 C 0.8130(7) 0.7850(6) 0.6833(4) 0.073(2) Uani 1 1 d U
H47A H 0.8041 0.8055 0.7339 0.087 Uiso 1 1 calc R
H47B H 0.8844 0.7587 0.6833 0.087 Uiso 1 1 calc R
C16 C 0.3541(8) 0.5349(6) 0.7873(4) 0.0670(18) Uani 1 1 d U
H48 H 0.3905 0.6102 0.7739 0.080 Uiso 1 1 calc R
C28 C 0.3587(10) 0.1363(7) 0.5551(5) 0.090(2) Uani 1 1 d U
H49 H 0.2858 0.0853 0.5281 0.108 Uiso 1 1 calc R
O3 O 0.2634(8) 0.7682(7) 0.7591(4) 0.139(3) Uani 1 1 d U
C2 C 1.2219(8) 0.8650(6) 0.4337(5) 0.079(2) Uani 1 1 d U
H51 H 1.2962 0.9085 0.4632 0.095 Uiso 1 1 calc R
C17 C 0.2309(8) 0.4886(7) 0.8121(4) 0.077(2) Uani 1 1 d U
H52 H 0.1813 0.5322 0.8162 0.093 Uiso 1 1 calc R
O2 O 0.1717(9) 0.6913(8) 0.6415(5) 0.187(4) Uani 1 1 d U
C36 C 0.7602(6) 0.4459(6) 0.7928(4) 0.0713(19) Uani 1 1 d U
H54 H 0.7512 0.4501 0.8437 0.086 Uiso 1 1 calc R
C23 C 0.0970(7) -0.0310(6) 0.8551(4) 0.080(2) Uani 1 1 d U
H55 H 0.0649 -0.1084 0.8619 0.095 Uiso 1 1 calc R
O4 O 0.3908(8) 0.7661(8) 0.6652(5) 0.160(3) Uani 1 1 d U
C35 C 0.8782(7) 0.5194(6) 0.7620(6) 0.087(2) Uani 1 1 d U
H57 H 0.9462 0.5718 0.7914 0.105 Uiso 1 1 calc R
O7 O 0.0989(7) 0.2890(6) 0.0893(5) 0.149(3) Uani 1 1 d U
C34 C 0.8899(8) 0.5113(7) 0.6881(6) 0.091(3) Uani 1 1 d U
H59 H 0.9678 0.5590 0.6669 0.110 Uiso 1 1 calc R
C29 C 0.4706(11) 0.2004(8) 0.5209(5) 0.091(2) Uani 1 1 d U
H60 H 0.4754 0.1916 0.4701 0.109 Uiso 1 1 calc R
C22 C 0.0253(8) 0.0250(8) 0.8739(5) 0.087(2) Uani 1 1 d U
H61 H -0.0566 -0.0123 0.8947 0.104 Uiso 1 1 calc R
C3 C 1.1314(8) 0.7973(7) 0.3243(5) 0.082(2) Uani 1 1 d U
H63 H 1.1386 0.7930 0.2733 0.098 Uiso 1 1 calc R
C11 C 0.6856(7) 0.6900(6) 0.6569(4) 0.0700(19) Uani 1 1 d U
H64A H 0.6660 0.6260 0.6892 0.084 Uiso 1 1 calc R
H64B H 0.6124 0.7141 0.6576 0.084 Uiso 1 1 calc R
C19 C 0.0466(8) 0.3197(8) 0.8619(5) 0.092(3) Uani 1 1 d U
H65 H -0.0051 0.3602 0.8708 0.110 Uiso 1 1 calc R
C20 C -0.0009(8) 0.2063(8) 0.8776(5) 0.094(3) Uani 1 1 d U
H66 H -0.0831 0.1726 0.8987 0.113 Uiso 1 1 calc R
O5 O 0.3140(8) 0.3189(7) 0.1357(4) 0.151(3) Uani 1 1 d U
O1 O 0.2848(11) 0.8775(7) 0.6597(5) 0.188(4) Uani 1 1 d U
C13 C 0.8494(8) 0.8864(6) 0.6372(5) 0.089(2) Uani 1 1 d U
H69A H 0.7854 0.9198 0.6436 0.106 Uiso 1 1 calc R
H69B H 0.8443 0.8639 0.5855 0.106 Uiso 1 1 calc R
C14 C 0.9868(10) 0.9738(8) 0.6559(6) 0.122(3) Uani 1 1 d U
H70A H 0.9918 0.9986 0.7066 0.182 Uiso 1 1 calc R
H70B H 1.0050 1.0370 0.6239 0.182 Uiso 1 1 calc R
H70C H 1.0510 0.9417 0.6492 0.182 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
N4 Zn1 N1 94.76(18) . .
N4 Zn1 N3 77.1(2) . .
N1 Zn1 N3 96.60(18) . .
N4 Zn1 N2 167.65(19) . .
N1 Zn1 N2 77.34(18) . .
N3 Zn1 N2 94.26(19) . .
N4 Zn1 N5 96.71(18) . .
N1 Zn1 N5 165.52(17) . .
N3 Zn1 N5 94.56(18) . .
N2 Zn1 N5 92.68(18) . .
N4 Zn1 N6 97.86(19) . .
N1 Zn1 N6 93.08(18) . .
N3 Zn1 N6 169.39(18) . .
N2 Zn1 N6 92.09(18) . .
N5 Zn1 N6 76.63(19) . .
O8 Cl2 O6 109.3(5) . .
O8 Cl2 O5 108.9(5) . .
O6 Cl2 O5 106.5(5) . .
O8 Cl2 O7 109.8(4) . .
O6 Cl2 O7 111.2(5) . .
O5 Cl2 O7 111.1(5) . .
O2 Cl1 O1 111.2(7) . .
O2 Cl1 O3 118.0(5) . .
O1 Cl1 O3 110.0(6) . .
O2 Cl1 O4 106.8(6) . .
O1 Cl1 O4 103.5(6) . .
O3 Cl1 O4 106.2(5) . .
C24 N6 C25 117.8(5) . .
C24 N6 Zn1 128.9(5) . .
C25 N6 Zn1 112.5(4) . .
C39 N1 C50 118.9(5) . .
C39 N1 Zn1 127.6(4) . .
C50 N1 Zn1 113.5(4) . .
C36 N3 C37 118.6(6) . .
C36 N3 Zn1 128.4(5) . .
C37 N3 Zn1 112.9(4) . .
C9 O9 C11 120.8(5) . .
C41 C42 C50 117.5(6) . .
C41 C42 C43 123.5(6) . .
C50 C42 C43 119.0(6) . .
C15 N5 C26 118.5(5) . .
C15 N5 Zn1 128.3(4) . .
C26 N5 Zn1 113.2(4) . .
C48 N2 C49 117.7(5) . .
C48 N2 Zn1 128.6(4) . .
C49 N2 Zn1 113.6(4) . .
C31 C32 C33 122.9(8) . .
C31 C32 H108 118.6 . .
C33 C32 H108 118.6 . .
C27 N4 C38 117.1(6) . .
C27 N4 Zn1 128.2(5) . .
C38 N4 Zn1 114.6(4) . .
C9 C10 C8 123.4(6) . 2_666
C9 C10 H113 118.3 . .
C8 C10 H113 118.3 2_666 .
N1 C50 C42 122.8(6) . .
N1 C50 C49 118.0(5) . .
C42 C50 C49 119.2(5) . .
N2 C49 C45 122.1(6) . .
N2 C49 C50 117.4(5) . .
C45 C49 C50 120.4(5) . .
C6 C7 C8 130.3(6) . .
C6 C7 H109 114.8 . .
C8 C7 H109 114.8 . .
C46 C45 C49 118.3(6) . .
C46 C45 C44 123.1(6) . .
C49 C45 C44 118.6(6) . .
N6 C25 C21 122.3(6) . .
N6 C25 C26 117.8(5) . .
C21 C25 C26 119.9(6) . .
C4 C5 C1 115.0(6) . .
C4 C5 C6 125.3(6) . .
C1 C5 C6 119.7(6) . .
O9 C9 C10 124.3(6) . .
O9 C9 C8 115.7(5) . .
C10 C9 C8 120.0(6) . .
C17 C18 C26 117.3(7) . .
C17 C18 C19 124.6(7) . .
C26 C18 C19 118.1(7) . .
N5 C26 C18 120.8(6) . .
N5 C26 C25 118.7(5) . .
C18 C26 C25 120.6(6) . .
N4 C38 C30 124.1(7) . .
N4 C38 C37 116.9(5) . .
C30 C38 C37 119.1(6) . .
C40 C41 C42 119.4(6) . .
C40 C41 H105 120.3 . .
C42 C41 H105 120.3 . .
N5 C15 C16 123.9(6) . .
N5 C15 H103 118.0 . .
C16 C15 H103 118.0 . .
C38 C30 C29 116.9(7) . .
C38 C30 C31 120.8(8) . .
C29 C30 C31 122.3(8) . .
C10 C8 C9 116.6(5) 2_666 .
C10 C8 C7 118.2(6) 2_666 .
C9 C8 C7 125.2(6) . .
C43 C44 C45 121.5(6) . .
C43 C44 H28 119.2 . .
C45 C44 H28 119.2 . .
C3 C4 C5 119.9(7) . .
C3 C4 H29 120.1 . .
C5 C4 H29 120.1 . .
N3 C37 C33 123.2(7) . .
N3 C37 C38 118.2(5) . .
C33 C37 C38 118.5(6) . .
C41 C40 C39 120.3(6) . .
C41 C40 H32 119.8 . .
C39 C40 H32 119.8 . .
N1 C39 C40 121.1(6) . .
N1 C39 H33 119.5 . .
C40 C39 H33 119.5 . .
C44 C43 C42 121.3(6) . .
C44 C43 H34 119.3 . .
C42 C43 H34 119.3 . .
C7 C6 C5 129.1(7) . .
C7 C6 H35 115.5 . .
C5 C6 H35 115.4 . .
C2 C1 C5 119.9(7) . .
C2 C1 H36 120.0 . .
C5 C1 H36 120.0 . .
C22 C21 C25 117.4(7) . .
C22 C21 C20 123.8(7) . .
C25 C21 C20 118.8(7) . .
C3 N106 C2 115.6(7) . .
C47 C46 C45 119.8(6) . .
C47 C46 H39 120.1 . .
C45 C46 H39 120.1 . .
C46 C47 C48 118.1(7) . .
C46 C47 H40 121.0 . .
C48 C47 H40 121.0 . .
N2 C48 C47 123.9(6) . .
N2 C48 H42 118.1 . .
C47 C48 H42 118.1 . .
N4 C27 C28 122.0(8) . .
N4 C27 H43 119.0 . .
C28 C27 H43 119.0 . .
C34 C33 C37 115.3(7) . .
C34 C33 C32 127.1(8) . .
C37 C33 C32 117.6(8) . .
N6 C24 C23 122.4(7) . .
N6 C24 H45 118.8 . .
C23 C24 H45 118.8 . .
C32 C31 C30 121.2(8) . .
C32 C31 H46 119.4 . .
C30 C31 H46 119.4 . .
C13 C12 C11 113.5(6) . .
C13 C12 H47A 108.9 . .
C11 C12 H47A 108.9 . .
C13 C12 H47B 108.9 . .
C11 C12 H47B 108.9 . .
H47A C12 H47B 107.7 . .
C17 C16 C15 118.7(7) . .
C17 C16 H48 120.7 . .
C15 C16 H48 120.7 . .
C29 C28 C27 118.9(8) . .
C29 C28 H49 120.5 . .
C27 C28 H49 120.6 . .
N106 C2 C1 124.6(8) . .
N106 C2 H51 117.7 . .
C1 C2 H51 117.7 . .
C16 C17 C18 120.6(7) . .
C16 C17 H52 119.7 . .
C18 C17 H52 119.7 . .
N3 C36 C35 122.6(7) . .
N3 C36 H54 118.7 . .
C35 C36 H54 118.7 . .
C22 C23 C24 120.4(7) . .
C22 C23 H55 119.8 . .
C24 C23 H55 119.8 . .
C34 C35 C36 117.8(8) . .
C34 C35 H57 121.1 . .
C36 C35 H57 121.1 . .
C35 C34 C33 122.4(7) . .
C35 C34 H59 118.8 . .
C33 C34 H59 118.8 . .
C28 C29 C30 121.0(8) . .
C28 C29 H60 119.5 . .
C30 C29 H60 119.5 . .
C23 C22 C21 119.7(7) . .
C23 C22 H61 120.2 . .
C21 C22 H61 120.2 . .
N106 C3 C4 125.0(8) . .
N106 C3 H63 117.5 . .
C4 C3 H63 117.5 . .
O9 C11 C12 107.7(6) . .
O9 C11 H64A 110.2 . .
C12 C11 H64A 110.2 . .
O9 C11 H64B 110.2 . .
C12 C11 H64B 110.2 . .
H64A C11 H64B 108.5 . .
C20 C19 C18 120.4(8) . .
C20 C19 H65 119.8 . .
C18 C19 H65 119.8 . .
C19 C20 C21 122.1(7) . .
C19 C20 H66 118.9 . .
C21 C20 H66 118.9 . .
C12 C13 C14 113.4(7) . .
C12 C13 H69A 108.9 . .
C14 C13 H69A 108.9 . .
C12 C13 H69B 108.9 . .
C14 C13 H69B 108.9 . .
H69A C13 H69B 107.7 . .
C13 C14 H70A 109.5 . .
C13 C14 H70B 109.5 . .
H70A C14 H70B 109.5 . .
C13 C14 H70C 109.5 . .
H70A C14 H70C 109.5 . .
H70B C14 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.133(5) .
Zn1 N1 2.167(5) .
Zn1 N3 2.167(5) .
Zn1 N2 2.170(5) .
Zn1 N5 2.174(5) .
Zn1 N6 2.193(5) .
Cl2 O8 1.382(6) .
Cl2 O6 1.401(6) .
Cl2 O5 1.425(8) .
Cl2 O7 1.433(7) .
Cl1 O2 1.360(8) .
Cl1 O1 1.359(8) .
Cl1 O3 1.385(7) .
Cl1 O4 1.419(8) .
N6 C24 1.303(8) .
N6 C25 1.343(8) .
N1 C39 1.327(7) .
N1 C50 1.362(7) .
N3 C36 1.328(8) .
N3 C37 1.343(8) .
O9 C9 1.365(7) .
O9 C11 1.418(8) .
C42 C41 1.395(9) .
C42 C50 1.403(8) .
C42 C43 1.425(9) .
N5 C15 1.332(7) .
N5 C26 1.339(7) .
N2 C48 1.293(8) .
N2 C49 1.364(7) .
C32 C31 1.276(12) .
C32 C33 1.440(12) .
C32 H108 0.9300 .
N4 C27 1.329(8) .
N4 C38 1.348(8) .
C10 C9 1.368(8) .
C10 C8 1.394(8) 2_666
C10 H113 0.9300 .
C50 C49 1.441(8) .
C49 C45 1.392(8) .
C7 C6 1.319(9) .
C7 C8 1.452(8) .
C7 H109 0.9300 .
C45 C46 1.372(9) .
C45 C44 1.425(9) .
C25 C21 1.414(9) .
C25 C26 1.437(9) .
C5 C4 1.373(9) .
C5 C1 1.374(9) .
C5 C6 1.453(9) .
C9 C8 1.402(8) .
C18 C17 1.395(10) .
C18 C26 1.429(9) .
C18 C19 1.443(10) .
C38 C30 1.382(9) .
C38 C37 1.434(9) .
C41 C40 1.362(9) .
C41 H105 0.9300 .
C15 C16 1.369(9) .
C15 H103 0.9300 .
C30 C29 1.362(11) .
C30 C31 1.398(11) .
C8 C10 1.394(8) 2_666
C44 C43 1.344(10) .
C44 H28 0.9300 .
C4 C3 1.371(10) .
C4 H29 0.9300 .
C37 C33 1.416(9) .
C40 C39 1.413(9) .
C40 H32 0.9300 .
C39 H33 0.9300 .
C43 H34 0.9300 .
C6 H35 0.9300 .
C1 C2 1.373(10) .
C1 H36 0.9300 .
C21 C22 1.379(11) .
C21 C20 1.424(11) .
N106 C3 1.293(9) .
N106 C2 1.298(10) .
C46 C47 1.363(10) .
C46 H39 0.9300 .
C47 C48 1.403(9) .
C47 H40 0.9300 .
C48 H42 0.9300 .
C27 C28 1.396(10) .
C27 H43 0.9300 .
C33 C34 1.396(11) .
C24 C23 1.404(9) .
C24 H45 0.9300 .
C31 H46 0.9300 .
C12 C13 1.478(10) .
C12 C11 1.508(9) .
C12 H47A 0.9700 .
C12 H47B 0.9700 .
C16 C17 1.339(10) .
C16 H48 0.9300 .
C28 C29 1.353(12) .
C28 H49 0.9300 .
C2 H51 0.9300 .
C17 H52 0.9300 .
C36 C35 1.404(10) .
C36 H54 0.9300 .
C23 C22 1.315(11) .
C23 H55 0.9300 .
C35 C34 1.352(12) .
C35 H57 0.9300 .
C34 H59 0.9300 .
C29 H60 0.9300 .
C22 H61 0.9300 .
C3 H63 0.9300 .
C11 H64A 0.9700 .
C11 H64B 0.9700 .
C19 C20 1.381(12) .
C19 H65 0.9300 .
C20 H66 0.9300 .
C13 C14 1.508(11) .
C13 H69A 0.9700 .
C13 H69B 0.9700 .
C14 H70A 0.9600 .
C14 H70B 0.9600 .
C14 H70C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197959
