#------------------------------------------------------------------------------
#$Date: 2026-05-27 00:51:50 +0200 (Wed 27 de May de 2026) $
#$Revision: 306097 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721054.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_7721054
loop_
_publ_author_name
'Killian, Lars'
'Olarte Loyo, Anne'
'De Ridder, Roy R.P.A.M.'
'Lutz, Martin'
'Thevenon, Arnaud'
_publ_section_title
;
 Synthesis and Characterisation of Novel Dipyridine and Pyridinyl
 Benzoquinoline Complexes of Zinc and Nickel
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00659K
_journal_year                    2026
_chemical_formula_moiety         'C32 H32 Cl2 N2 Zn, C2 H6 O'
_chemical_formula_sum            'C34 H38 Cl2 N2 O Zn'
_chemical_formula_weight         626.93
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-21 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                107.060(3)
_cell_angle_beta                 97.229(2)
_cell_angle_gamma                102.061(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9655(7)
_cell_length_b                   13.7579(11)
_cell_length_c                   14.1054(8)
_cell_measurement_reflns_used    14452
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.52
_cell_volume                     1593.7(2)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Twinabs'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            92410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.818
_diffrn_reflns_theta_min         1.541
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7405
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0540
_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)+(0.0605P)²+0.7303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4616
_reflns_number_total             7405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00659k2.cif
_cod_data_source_block           l1339a
_cod_database_code               7721054
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.93394(5) 0.44519(4) 0.74332(3) 0.04034(15) Uani 1 1 d . . . . .
Cl1 Cl 0.99766(16) 0.30057(10) 0.65950(9) 0.0711(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12227(16) 0.57396(12) 0.85019(10) 0.0921(5) Uani 1 1 d . . . . .
N1 N 0.8164(3) 0.4989(2) 0.6410(2) 0.0346(6) Uani 1 1 d . . . . .
N2 N 0.7347(3) 0.4024(2) 0.7911(2) 0.0354(7) Uani 1 1 d . . . . .
C1 C 0.8950(4) 0.5749(3) 0.6129(3) 0.0396(8) Uani 1 1 d . . . . .
H1 H 0.984223 0.624058 0.658697 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8526(4) 0.5857(3) 0.5198(3) 0.0389(8) Uani 1 1 d . . . . .
H2 H 0.906527 0.643882 0.503529 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7306(4) 0.5102(3) 0.4516(3) 0.0347(8) Uani 1 1 d . . . . .
H3 H 0.704256 0.513730 0.385521 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6439(4) 0.4278(2) 0.4775(2) 0.0296(7) Uani 1 1 d . . . . .
C5 C 0.6858(4) 0.4293(2) 0.5777(2) 0.0298(7) Uani 1 1 d . . . . .
C6 C 0.5942(4) 0.3528(3) 0.6141(2) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.5991(4) 0.3738(2) 0.7254(2) 0.0316(7) Uani 1 1 d . . . . .
C8 C 0.4588(4) 0.3644(3) 0.7595(3) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.363216 0.347893 0.713283 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4595(5) 0.3791(3) 0.8601(3) 0.0431(9) Uani 1 1 d . . . . .
H9 H 0.364398 0.371716 0.883603 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5989(5) 0.4046(3) 0.9269(3) 0.0461(9) Uani 1 1 d . . . . .
H10 H 0.601571 0.413325 0.996524 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7348(5) 0.4171(3) 0.8899(3) 0.0420(9) Uani 1 1 d . . . . .
H11 H 0.831663 0.436735 0.935715 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4883(4) 0.2667(2) 0.5454(2) 0.0295(7) Uani 1 1 d . . . . .
C13 C 0.4511(4) 0.2578(3) 0.4399(2) 0.0311(7) Uani 1 1 d . . . . .
C14 C 0.5207(4) 0.3409(3) 0.4068(2) 0.0315(7) Uani 1 1 d . . . . .
C15 C 0.4761(4) 0.3329(3) 0.3053(3) 0.0347(8) Uani 1 1 d . . . . .
H15 H 0.520627 0.389813 0.283818 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3700(4) 0.2458(3) 0.2352(2) 0.0333(8) Uani 1 1 d . . . . .
C17 C 0.3091(4) 0.1624(3) 0.2686(3) 0.0370(8) Uani 1 1 d . . . . .
H17 H 0.239469 0.100237 0.221340 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3472(4) 0.1678(3) 0.3673(2) 0.0352(8) Uani 1 1 d . . . . .
H18 H 0.302617 0.109843 0.387342 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4130(4) 0.1777(2) 0.5786(2) 0.0301(7) Uani 1 1 d . . . . .
C20 C 0.5076(4) 0.1265(3) 0.6214(2) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.616653 0.144786 0.624078 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4431(4) 0.0488(3) 0.6600(3) 0.0345(8) Uani 1 1 d . . . . .
H21 H 0.509393 0.014594 0.688358 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2854(4) 0.0200(3) 0.6582(3) 0.0326(7) Uani 1 1 d . . . . .
C23 C 0.1918(4) 0.0695(3) 0.6121(3) 0.0365(8) Uani 1 1 d . . . . .
H23 H 0.082415 0.050357 0.607926 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2547(4) 0.1455(3) 0.5727(3) 0.0349(8) Uani 1 1 d . . . . .
H24 H 0.187547 0.176612 0.540653 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3274(4) 0.2377(3) 0.1233(2) 0.0399(8) Uani 1 1 d D U . . .
C26A C 0.440(2) 0.1860(19) 0.0682(15) 0.068(5) Uani 0.51(4) 1 d D U P A 1
H26A H 0.546918 0.227461 0.100136 0.102 Uiso 0.51(4) 1 calc R U P A 1
H26B H 0.426379 0.114667 0.071571 0.102 Uiso 0.51(4) 1 calc R U P A 1
H26C H 0.419103 0.182617 -0.002765 0.102 Uiso 0.51(4) 1 calc R U P A 1
C27A C 0.348(3) 0.3472(7) 0.1165(12) 0.068(4) Uani 0.51(4) 1 d D U P A 1
H27A H 0.454818 0.388994 0.148212 0.101 Uiso 0.51(4) 1 calc R U P A 1
H27B H 0.327116 0.342738 0.045210 0.101 Uiso 0.51(4) 1 calc R U P A 1
H27C H 0.275001 0.380939 0.151554 0.101 Uiso 0.51(4) 1 calc R U P A 1
C28A C 0.1632(13) 0.1743(19) 0.0744(16) 0.083(5) Uani 0.51(4) 1 d D U P A 1
H28A H 0.149125 0.103181 0.078621 0.125 Uiso 0.51(4) 1 calc R U P A 1
H28B H 0.090561 0.208265 0.109596 0.125 Uiso 0.51(4) 1 calc R U P A 1
H28C H 0.142675 0.170065 0.003251 0.125 Uiso 0.51(4) 1 calc R U P A 1
C26B C 0.4667(16) 0.2232(18) 0.0743(15) 0.054(4) Uani 0.49(4) 1 d D U P A 2
H26D H 0.494933 0.160134 0.081029 0.082 Uiso 0.49(4) 1 calc R U P A 2
H26E H 0.439819 0.215288 0.002442 0.082 Uiso 0.49(4) 1 calc R U P A 2
H26F H 0.554958 0.284916 0.107929 0.082 Uiso 0.49(4) 1 calc R U P A 2
C27B C 0.283(3) 0.3345(11) 0.1135(15) 0.075(5) Uani 0.49(4) 1 d D U P A 2
H27D H 0.193150 0.343271 0.145180 0.113 Uiso 0.49(4) 1 calc R U P A 2
H27E H 0.370742 0.396442 0.147162 0.113 Uiso 0.49(4) 1 calc R U P A 2
H27F H 0.255603 0.326814 0.041676 0.113 Uiso 0.49(4) 1 calc R U P A 2
C28B C 0.1939(19) 0.1414(13) 0.0643(12) 0.061(4) Uani 0.49(4) 1 d D U P A 2
H28D H 0.221728 0.077941 0.070165 0.092 Uiso 0.49(4) 1 calc R U P A 2
H28E H 0.100096 0.147973 0.091824 0.092 Uiso 0.49(4) 1 calc R U P A 2
H28F H 0.174113 0.136471 -0.007131 0.092 Uiso 0.49(4) 1 calc R U P A 2
C29 C 0.2168(4) -0.0621(3) 0.7050(3) 0.0400(8) Uani 1 1 d D U . . .
C30A C 0.3378(10) -0.0816(11) 0.7747(9) 0.064(4) Uani 0.435(11) 1 d D U P B 3
H30A H 0.394807 -0.014984 0.827234 0.097 Uiso 0.435(11) 1 calc R U P B 3
H30B H 0.287715 -0.130769 0.806422 0.097 Uiso 0.435(11) 1 calc R U P B 3
H30C H 0.410436 -0.111866 0.736320 0.097 Uiso 0.435(11) 1 calc R U P B 3
C31A C 0.1121(18) -0.0115(11) 0.7725(11) 0.095(5) Uani 0.435(11) 1 d D U P B 3
H31A H 0.176081 0.051792 0.826609 0.143 Uiso 0.435(11) 1 calc R U P B 3
H31B H 0.033991 0.007771 0.731467 0.143 Uiso 0.435(11) 1 calc R U P B 3
H31C H 0.059754 -0.061780 0.802261 0.143 Uiso 0.435(11) 1 calc R U P B 3
C32A C 0.124(2) -0.1578(8) 0.6225(8) 0.117(7) Uani 0.435(11) 1 d D U P B 3
H32A H 0.046775 -0.139161 0.579901 0.176 Uiso 0.435(11) 1 calc R U P B 3
H32B H 0.192308 -0.189474 0.581362 0.176 Uiso 0.435(11) 1 calc R U P B 3
H32C H 0.069588 -0.208378 0.651464 0.176 Uiso 0.435(11) 1 calc R U P B 3
C30B C 0.2910(14) -0.0284(9) 0.8144(5) 0.095(4) Uani 0.565(11) 1 d D U P B 4
H30D H 0.404505 -0.011016 0.821751 0.142 Uiso 0.565(11) 1 calc R U P B 4
H30E H 0.259826 0.033657 0.852015 0.142 Uiso 0.565(11) 1 calc R U P B 4
H30F H 0.257408 -0.085797 0.841126 0.142 Uiso 0.565(11) 1 calc R U P B 4
C31B C 0.0416(7) -0.0892(8) 0.6924(9) 0.076(3) Uani 0.565(11) 1 d D U P B 4
H31D H -0.006034 -0.111150 0.620491 0.114 Uiso 0.565(11) 1 calc R U P B 4
H31E H 0.007387 -0.146709 0.718886 0.114 Uiso 0.565(11) 1 calc R U P B 4
H31F H 0.009805 -0.027255 0.729776 0.114 Uiso 0.565(11) 1 calc R U P B 4
C32B C 0.2522(12) -0.1673(5) 0.6520(9) 0.077(4) Uani 0.565(11) 1 d D U P B 4
H32D H 0.205017 -0.191829 0.579828 0.115 Uiso 0.565(11) 1 calc R U P B 4
H32E H 0.365115 -0.157344 0.660208 0.115 Uiso 0.565(11) 1 calc R U P B 4
H32F H 0.208964 -0.219790 0.682381 0.115 Uiso 0.565(11) 1 calc R U P B 4
O1A O 0.8494(9) 0.1137(5) 0.7528(6) 0.075(3) Uani 0.488(10) 1 d D U P C 5
H1O H 0.894800 0.157000 0.717000 0.113 Uiso 0.4881 1 d . U P C 5
C33A C 0.8446(16) 0.1822(10) 0.8489(8) 0.065(4) Uani 0.488(10) 1 d D U P C 5
H33A H 0.778152 0.228837 0.838781 0.078 Uiso 0.488(10) 1 calc R U P C 5
H33B H 0.951048 0.227238 0.881101 0.078 Uiso 0.488(10) 1 calc R U P C 5
C34A C 0.786(2) 0.1301(15) 0.9189(12) 0.072(4) Uani 0.488(10) 1 d D U P C 5
H34A H 0.787091 0.183449 0.982955 0.108 Uiso 0.488(10) 1 calc R U P C 5
H34B H 0.679357 0.086866 0.889091 0.108 Uiso 0.488(10) 1 calc R U P C 5
H34C H 0.852671 0.085264 0.931514 0.108 Uiso 0.488(10) 1 calc R U P C 5
O1B O 1.0017(14) 0.2301(9) 0.8593(7) 0.145(5) Uani 0.512(10) 1 d D U P C 6
H2O H 1.015985 0.245147 0.806493 0.217 Uiso 0.5119 1 d . U P C 6
C33B C 0.855(2) 0.1575(17) 0.8303(15) 0.130(8) Uani 0.512(10) 1 d D U P C 6
H33C H 0.866822 0.085816 0.799167 0.156 Uiso 0.512(10) 1 calc R U P C 6
H33D H 0.788019 0.173991 0.778828 0.156 Uiso 0.512(10) 1 calc R U P C 6
C34B C 0.778(3) 0.1600(17) 0.9173(18) 0.110(7) Uani 0.512(10) 1 d D U P C 6
H34D H 0.676649 0.108535 0.894478 0.165 Uiso 0.512(10) 1 calc R U P C 6
H34E H 0.843448 0.142419 0.967861 0.165 Uiso 0.512(10) 1 calc R U P C 6
H34F H 0.764697 0.230536 0.947535 0.165 Uiso 0.512(10) 1 calc R U P C 6
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_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.1111635 -0.0014185 0.0001620 -0.0180274 -0.0122405 -0.0745145
0.0297436 0.0777528 0.0136121
'Nonius RMAT' 0.1082658 -0.0037306 -0.0077992 -0.0308909 -0.0154685 -0.0746516
0.0298540 0.0770983 0.0102001
'Nonius RMAT' 0.1094714 -0.0026773 -0.0051284 -0.0269245 -0.0151142 -0.0748134
0.0292930 0.0772122 0.0106948
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 90.16(11) . . ?
N2 Zn1 Cl2 117.84(9) . . ?
N1 Zn1 Cl2 110.41(9) . . ?
N2 Zn1 Cl1 108.70(9) . . ?
N1 Zn1 Cl1 109.36(8) . . ?
Cl2 Zn1 Cl1 117.02(6) . . ?
C1 N1 C5 119.7(3) . . ?
C1 N1 Zn1 118.9(2) . . ?
C5 N1 Zn1 116.1(2) . . ?
C7 N2 C11 119.5(3) . . ?
C7 N2 Zn1 118.6(2) . . ?
C11 N2 Zn1 121.1(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C14 124.1(3) . . ?
C5 C4 C14 119.3(3) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 118.5(3) . . ?
C4 C5 C6 120.4(3) . . ?
C12 C6 C5 118.9(3) . . ?
C12 C6 C7 119.7(3) . . ?
C5 C6 C7 121.0(3) . . ?
N2 C7 C8 120.4(3) . . ?
N2 C7 C6 121.0(3) . . ?
C8 C7 C6 118.6(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 122.3(3) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C6 C12 C13 121.3(3) . . ?
C6 C12 C19 119.7(3) . . ?
C13 C12 C19 119.0(3) . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 C12 122.1(3) . . ?
C14 C13 C12 120.0(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C4 122.4(3) . . ?
C13 C14 C4 118.6(3) . . ?
C16 C15 C14 122.8(3) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C25 121.6(3) . . ?
C17 C16 C25 121.0(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.7(3) . . ?
C24 C19 C12 123.6(3) . . ?
C20 C19 C12 118.7(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.0(3) . . ?
C21 C22 C29 121.3(3) . . ?
C23 C22 C29 121.6(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C28A C25 C27A 109.1(7) . . ?
C28A C25 C26A 109.6(8) . . ?
C27A C25 C26A 109.0(7) . . ?
C27B C25 C26B 110.0(8) . . ?
C27B C25 C28B 108.8(7) . . ?
C26B C25 C28B 106.3(7) . . ?
C28A C25 C16 112.6(8) . . ?
C27B C25 C16 111.3(8) . . ?
C27A C25 C16 109.1(7) . . ?
C26A C25 C16 107.4(8) . . ?
C26B C25 C16 108.7(8) . . ?
C28B C25 C16 111.7(7) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32A C29 C30A 114.0(7) . . ?
C30B C29 C31B 110.1(6) . . ?
C32A C29 C22 108.5(6) . . ?
C30A C29 C22 112.4(5) . . ?
C30B C29 C22 110.2(4) . . ?
C31B C29 C22 115.1(4) . . ?
C30B C29 C32B 107.3(6) . . ?
C31B C29 C32B 104.3(5) . . ?
C22 C29 C32B 109.5(4) . . ?
C32A C29 C31A 110.8(7) . . ?
C30A C29 C31A 105.6(6) . . ?
C22 C29 C31A 105.2(5) . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C32A H32A 109.5 . . ?
C29 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33A O1A H1O 106.7 . . ?
O1A C33A C34A 115.4(11) . . ?
O1A C33A H33A 108.4 . . ?
C34A C33A H33A 108.4 . . ?
O1A C33A H33B 108.4 . . ?
C34A C33A H33B 108.4 . . ?
H33A C33A H33B 107.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B O1B H2O 104.5 . . ?
O1B C33B C34B 111.6(14) . . ?
O1B C33B H33C 109.3 . . ?
C34B C33B H33C 109.3 . . ?
O1B C33B H33D 109.3 . . ?
C34B C33B H33D 109.3 . . ?
H33C C33B H33D 108.0 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.021(3) . ?
Zn1 N1 2.076(3) . ?
Zn1 Cl2 2.1918(12) . ?
Zn1 Cl1 2.2243(12) . ?
N1 C1 1.323(4) . ?
N1 C5 1.361(4) . ?
N2 C7 1.340(4) . ?
N2 C11 1.349(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C14 1.455(5) . ?
C5 C6 1.452(4) . ?
C6 C12 1.367(5) . ?
C6 C7 1.504(4) . ?
C7 C8 1.397(5) . ?
C8 C9 1.372(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.446(4) . ?
C12 C19 1.498(4) . ?
C13 C18 1.408(5) . ?
C13 C14 1.416(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 C25 1.542(5) . ?
C17 C18 1.368(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(5) . ?
C22 C29 1.530(5) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C28A 1.503(7) . ?
C25 C27B 1.507(7) . ?
C25 C27A 1.513(6) . ?
C25 C26A 1.516(6) . ?
C25 C26B 1.522(7) . ?
C25 C28B 1.523(6) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C32A 1.478(6) . ?
C29 C30A 1.492(6) . ?
C29 C30B 1.494(6) . ?
C29 C31B 1.511(6) . ?
C29 C32B 1.540(6) . ?
C29 C31A 1.543(6) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O1A C33A 1.418(9) . ?
O1A H1O 0.9493 . ?
C33A C34A 1.467(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O1B C33B 1.405(10) . ?
O1B H2O 0.8467 . ?
C33B C34B 1.474(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
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
C5 N1 C1 C2 -1.8(5) . . . . ?
Zn1 N1 C1 C2 151.5(3) . . . . ?
N1 C1 C2 C3 -4.6(5) . . . . ?
C1 C2 C3 C4 4.3(5) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C2 C3 C4 C14 -175.2(3) . . . . ?
C1 N1 C5 C4 8.6(5) . . . . ?
Zn1 N1 C5 C4 -145.5(2) . . . . ?
C1 N1 C5 C6 -174.5(3) . . . . ?
Zn1 N1 C5 C6 31.5(4) . . . . ?
C3 C4 C5 N1 -8.6(5) . . . . ?
C14 C4 C5 N1 168.9(3) . . . . ?
C3 C4 C5 C6 174.5(3) . . . . ?
C14 C4 C5 C6 -8.0(5) . . . . ?
N1 C5 C6 C12 -163.2(3) . . . . ?
C4 C5 C6 C12 13.8(5) . . . . ?
N1 C5 C6 C7 24.8(4) . . . . ?
C4 C5 C6 C7 -158.2(3) . . . . ?
C11 N2 C7 C8 3.1(5) . . . . ?
Zn1 N2 C7 C8 -167.0(2) . . . . ?
C11 N2 C7 C6 -177.7(3) . . . . ?
Zn1 N2 C7 C6 12.2(4) . . . . ?
C12 C6 C7 N2 135.8(3) . . . . ?
C5 C6 C7 N2 -52.3(4) . . . . ?
C12 C6 C7 C8 -45.0(4) . . . . ?
C5 C6 C7 C8 126.9(3) . . . . ?
N2 C7 C8 C9 -3.4(5) . . . . ?
C6 C7 C8 C9 177.4(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 1.6(6) . . . . ?
C7 N2 C11 C10 -0.5(5) . . . . ?
Zn1 N2 C11 C10 169.3(3) . . . . ?
C9 C10 C11 N2 -1.9(6) . . . . ?
C5 C6 C12 C13 -8.5(5) . . . . ?
C7 C6 C12 C13 163.5(3) . . . . ?
C5 C6 C12 C19 169.3(3) . . . . ?
C7 C6 C12 C19 -18.6(4) . . . . ?
C6 C12 C13 C18 177.4(3) . . . . ?
C19 C12 C13 C18 -0.5(5) . . . . ?
C6 C12 C13 C14 -2.3(5) . . . . ?
C19 C12 C13 C14 179.9(3) . . . . ?
C18 C13 C14 C15 3.9(5) . . . . ?
C12 C13 C14 C15 -176.5(3) . . . . ?
C18 C13 C14 C4 -171.7(3) . . . . ?
C12 C13 C14 C4 8.0(5) . . . . ?
C3 C4 C14 C15 -0.9(5) . . . . ?
C5 C4 C14 C15 -178.2(3) . . . . ?
C3 C4 C14 C13 174.5(3) . . . . ?
C5 C4 C14 C13 -2.8(5) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C4 C14 C15 C16 173.5(3) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C14 C15 C16 C25 -177.9(3) . . . . ?
C15 C16 C17 C18 2.8(5) . . . . ?
C25 C16 C17 C18 179.2(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C14 C13 C18 C17 -2.7(5) . . . . ?
C12 C13 C18 C17 177.7(3) . . . . ?
C6 C12 C19 C24 118.8(4) . . . . ?
C13 C12 C19 C24 -63.3(4) . . . . ?
C6 C12 C19 C20 -58.8(4) . . . . ?
C13 C12 C19 C20 119.1(3) . . . . ?
C24 C19 C20 C21 -2.5(5) . . . . ?
C12 C19 C20 C21 175.2(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C20 C21 C22 C29 -177.3(3) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C29 C22 C23 C24 178.1(3) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C20 C19 C24 C23 3.4(5) . . . . ?
C12 C19 C24 C23 -174.3(3) . . . . ?
C15 C16 C25 C28A -149.4(12) . . . . ?
C17 C16 C25 C28A 34.4(13) . . . . ?
C15 C16 C25 C27B -51.0(12) . . . . ?
C17 C16 C25 C27B 132.7(12) . . . . ?
C15 C16 C25 C27A -28.1(12) . . . . ?
C17 C16 C25 C27A 155.6(11) . . . . ?
C15 C16 C25 C26A 89.9(11) . . . . ?
C17 C16 C25 C26A -86.3(11) . . . . ?
C15 C16 C25 C26B 70.3(10) . . . . ?
C17 C16 C25 C26B -106.0(10) . . . . ?
C15 C16 C25 C28B -172.8(10) . . . . ?
C17 C16 C25 C28B 10.9(11) . . . . ?
C21 C22 C29 C32A -110.7(9) . . . . ?
C23 C22 C29 C32A 69.6(9) . . . . ?
C21 C22 C29 C30A 16.3(8) . . . . ?
C23 C22 C29 C30A -163.4(7) . . . . ?
C21 C22 C29 C30B 57.7(7) . . . . ?
C23 C22 C29 C30B -122.0(7) . . . . ?
C21 C22 C29 C31B -177.1(6) . . . . ?
C23 C22 C29 C31B 3.2(7) . . . . ?
C21 C22 C29 C32B -60.0(6) . . . . ?
C23 C22 C29 C32B 120.3(6) . . . . ?
C21 C22 C29 C31A 130.7(8) . . . . ?
C23 C22 C29 C31A -49.0(8) . . . . ?
