#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:30:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179064 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302668.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_4302668
loop_
_publ_author_name
'Peter Comba'
'Christina Haaf'
'Hubert Wadepohl'
_publ_section_title
;
Novel Bispidine Ligands and Their First-Row Transition Metal Complexes:
Trigonal Bipyramidal and Trigonal Prismatic Geometries
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6604
_journal_page_last               6614
_journal_paper_doi               10.1021/ic900571v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C33 H41.58 Cl2 N5 O9.25 Zn'
_chemical_formula_weight         792.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_code                co_ch18
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.777(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.686(6)
_cell_length_b                   20.102(10)
_cell_length_c                   16.337(9)
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.31
_cell_volume                     3408(3)
_computing_cell_refinement
;

SAINT (Bruker AXS, 1997-2008). Includes estimated systematic errors

 of the unit cell constants from Monte Carlo simulations.

;
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2008)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            81373
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

multi-scan from symmetry-related measurements (Blessing 1995)

SADABS (Sheldrick & Bruker AXS, 2004-2008)

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10403
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+4.8560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7493
_reflns_number_total             10403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900571v_si_001_11.cif
_cod_data_source_block           co_ch18
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302668
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               831
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O31 O 0.5800(9) 0.3207(5) 0.2128(7) 0.067(4) Uani 0.284(9) 1 d P . .
C1 C 0.8936(2) 0.11449(11) 0.37357(14) 0.0170(4) Uani 1 1 d . . .
H1A H 0.9458 0.1441 0.4170 0.020 Uiso 1 1 calc R . .
H1B H 0.8536 0.0804 0.4030 0.020 Uiso 1 1 calc R . .
C2 C 0.7860(2) 0.15586(11) 0.31642(14) 0.0161(4) Uani 1 1 d . . .
C3 C 0.7079(2) 0.11254(11) 0.24575(14) 0.0173(4) Uani 1 1 d . . .
C4 C 0.7954(2) 0.07950(11) 0.19581(14) 0.0161(4) Uani 1 1 d . . .
C5 C 0.9046(2) 0.04081(11) 0.25637(14) 0.0173(4) Uani 1 1 d . . .
H5A H 0.8663 0.0024 0.2795 0.021 Uiso 1 1 calc R . .
H5B H 0.9640 0.0230 0.2235 0.021 Uiso 1 1 calc R . .
C6 C 0.8407(2) 0.21165(11) 0.26967(14) 0.0173(4) Uani 1 1 d . . .
H6A H 0.7680 0.2379 0.2361 0.021 Uiso 1 1 calc R . .
H6B H 0.8937 0.2418 0.3119 0.021 Uiso 1 1 calc R . .
C7 C 0.8458(2) 0.13834(11) 0.15120(13) 0.0174(4) Uani 1 1 d . . .
H7A H 0.9016 0.1208 0.1157 0.021 Uiso 1 1 calc R . .
H7B H 0.7719 0.1613 0.1138 0.021 Uiso 1 1 calc R . .
C8 C 0.9765(2) 0.24497(11) 0.17310(13) 0.0166(4) Uani 1 1 d . . .
C9 C 1.0516(2) 0.21668(11) 0.11245(14) 0.0188(4) Uani 1 1 d . . .
H9A H 0.9922 0.1911 0.0677 0.023 Uiso 1 1 calc R . .
H9B H 1.0874 0.2538 0.0853 0.023 Uiso 1 1 calc R . .
C10 C 1.2777(2) 0.21319(12) 0.18835(16) 0.0217(5) Uani 1 1 d . . .
H10A H 1.2766 0.2518 0.1506 0.026 Uiso 1 1 calc R . .
H10B H 1.3541 0.1858 0.1866 0.026 Uiso 1 1 calc R . .
C11 C 1.2906(2) 0.23841(12) 0.27862(15) 0.0208(4) Uani 1 1 d . . .
H11A H 1.3517 0.2096 0.3183 0.025 Uiso 1 1 calc R . .
H11B H 1.3261 0.2841 0.2836 0.025 Uiso 1 1 calc R . .
C12 C 1.0690(2) 0.28313(10) 0.24467(14) 0.0169(4) Uani 1 1 d . . .
H12A H 1.1168 0.3166 0.2196 0.020 Uiso 1 1 calc R . .
H12B H 1.0178 0.3072 0.2784 0.020 Uiso 1 1 calc R . .
C13 C 1.0668(2) 0.03562(11) 0.38786(14) 0.0183(4) Uani 1 1 d . . .
H13A H 1.0211 -0.0067 0.3915 0.022 Uiso 1 1 calc R . .
H13B H 1.0876 0.0562 0.4445 0.022 Uiso 1 1 calc R . .
C14 C 1.1899(2) 0.02117(11) 0.36180(14) 0.0178(4) Uani 1 1 d . . .
C15 C 1.2597(2) -0.03609(12) 0.38789(18) 0.0279(5) Uani 1 1 d . . .
H15 H 1.2295 -0.0680 0.4216 0.033 Uiso 1 1 calc R . .
C16 C 1.3740(3) -0.04627(14) 0.3642(2) 0.0373(7) Uani 1 1 d . . .
H16 H 1.4226 -0.0857 0.3805 0.045 Uiso 1 1 calc R . .
C17 C 1.4167(2) 0.00128(14) 0.31662(19) 0.0317(6) Uani 1 1 d . . .
H17 H 1.4953 -0.0046 0.3001 0.038 Uiso 1 1 calc R . .
C18 C 1.3436(2) 0.05736(12) 0.29352(16) 0.0237(5) Uani 1 1 d . . .
H18 H 1.3740 0.0905 0.2616 0.028 Uiso 1 1 calc R . .
C19 C 0.7027(2) 0.18474(11) 0.37189(14) 0.0184(4) Uani 1 1 d . . .
C20 C 0.6972(2) 0.25244(12) 0.38839(15) 0.0225(5) Uani 1 1 d . . .
H20 H 0.7455 0.2829 0.3637 0.027 Uiso 1 1 calc R . .
C21 C 0.6212(2) 0.27599(13) 0.44106(15) 0.0257(5) Uani 1 1 d . . .
H21 H 0.6189 0.3223 0.4524 0.031 Uiso 1 1 calc R . .
C22 C 0.5494(2) 0.23240(14) 0.47658(16) 0.0284(5) Uani 1 1 d . . .
H22 H 0.4974 0.2486 0.5120 0.034 Uiso 1 1 calc R . .
C23 C 0.5535(2) 0.16490(14) 0.46047(16) 0.0283(5) Uani 1 1 d . . .
H23 H 0.5035 0.1348 0.4843 0.034 Uiso 1 1 calc R . .
C24 C 0.6308(2) 0.14109(13) 0.40935(15) 0.0223(4) Uani 1 1 d . . .
H24 H 0.6348 0.0946 0.3998 0.027 Uiso 1 1 calc R . .
C25 C 0.7228(2) 0.02869(11) 0.13244(15) 0.0196(4) Uani 1 1 d . . .
C26 C 0.6619(2) -0.02439(12) 0.16306(16) 0.0228(5) Uani 1 1 d . . .
H26 H 0.6623 -0.0263 0.2212 0.027 Uiso 1 1 calc R . .
C27 C 0.6012(2) -0.07406(12) 0.10947(18) 0.0271(5) Uani 1 1 d . . .
H27 H 0.5613 -0.1101 0.1310 0.033 Uiso 1 1 calc R . .
C28 C 0.5985(2) -0.07126(13) 0.02403(18) 0.0280(5) Uani 1 1 d . . .
H28 H 0.5570 -0.1053 -0.0129 0.034 Uiso 1 1 calc R . .
C29 C 0.6565(2) -0.01873(13) -0.00672(16) 0.0261(5) Uani 1 1 d . . .
H29 H 0.6536 -0.0164 -0.0652 0.031 Uiso 1 1 calc R . .
C30 C 0.7193(2) 0.03093(12) 0.04700(15) 0.0217(4) Uani 1 1 d . . .
H30 H 0.7600 0.0665 0.0251 0.026 Uiso 1 1 calc R . .
C31 C 0.8757(2) 0.29366(12) 0.12414(15) 0.0214(4) Uani 1 1 d . . .
H31A H 0.9186 0.3282 0.0984 0.032 Uiso 1 1 calc R . .
H31B H 0.8297 0.3144 0.1627 0.032 Uiso 1 1 calc R . .
H31C H 0.8143 0.2696 0.0800 0.032 Uiso 1 1 calc R . .
C32 C 1.1834(3) 0.12277(13) 0.09506(16) 0.0275(5) Uani 1 1 d . . .
H32A H 1.1047 0.0972 0.0723 0.041 Uiso 1 1 calc R . .
H32B H 1.2521 0.0926 0.1235 0.041 Uiso 1 1 calc R . .
H32C H 1.2100 0.1456 0.0489 0.041 Uiso 1 1 calc R . .
C33 C 1.1843(2) 0.26062(12) 0.39075(14) 0.0223(5) Uani 1 1 d . . .
H33A H 1.2442 0.2302 0.4274 0.034 Uiso 1 1 calc R . .
H33B H 1.1017 0.2606 0.4070 0.034 Uiso 1 1 calc R . .
H33C H 1.2204 0.3057 0.3965 0.034 Uiso 1 1 calc R . .
N7 N 0.98084(16) 0.08067(9) 0.32792(11) 0.0153(3) Uani 1 1 d . . .
N3 N 0.92034(17) 0.18716(9) 0.21275(11) 0.0154(3) Uani 1 1 d . . .
N1 N 1.15846(19) 0.17261(9) 0.15625(12) 0.0198(4) Uani 1 1 d . . .
N2 N 1.16388(17) 0.23854(9) 0.30197(12) 0.0168(3) Uani 1 1 d . . .
N4 N 1.23018(17) 0.06716(9) 0.31448(12) 0.0180(4) Uani 1 1 d . . .
O1 O 0.59196(15) 0.10974(9) 0.22690(11) 0.0232(3) Uani 1 1 d . . .
Cl1 Cl 0.25708(5) 0.40297(3) 0.09363(4) 0.02009(11) Uani 1 1 d D . .
O11 O 0.3382(2) 0.37693(10) 0.16960(13) 0.0398(5) Uani 1 1 d D . .
O12 O 0.2685(2) 0.47405(9) 0.09267(13) 0.0375(5) Uani 1 1 d D . .
O13 O 0.12464(18) 0.38664(11) 0.08890(15) 0.0409(5) Uani 1 1 d D . .
O14 O 0.2938(2) 0.37545(12) 0.02259(13) 0.0459(6) Uani 1 1 d D . .
O21A O 1.0457(3) 0.41151(19) 0.3681(3) 0.0396(10) Uani 0.526(4) 1 d PD A 1
O22A O 0.8416(3) 0.37251(15) 0.29793(18) 0.0248(8) Uani 0.526(4) 1 d PD A 1
O23A O 0.8652(4) 0.47831(17) 0.3615(3) 0.0391(11) Uani 0.526(4) 1 d PD A 1
O24A O 0.8971(4) 0.38118(18) 0.44586(19) 0.0307(9) Uani 0.526(4) 1 d PD A 1
Cl2A Cl 0.9102(3) 0.41119(14) 0.36859(17) 0.0222(4) Uani 0.526(4) 1 d PD A 1
O21B O 0.7442(3) 0.4172(3) 0.3569(3) 0.0547(15) Uani 0.474(4) 1 d PD A 2
O22B O 0.9047(5) 0.4109(3) 0.2799(2) 0.0542(15) Uani 0.474(4) 1 d PD A 2
O23B O 0.9377(6) 0.4775(2) 0.3999(4) 0.076(2) Uani 0.474(4) 1 d PD A 2
O24B O 0.9392(4) 0.3613(2) 0.4129(3) 0.0457(13) Uani 0.474(4) 1 d PD A 2
Cl2B Cl 0.8799(3) 0.41692(18) 0.3625(2) 0.0370(9) Uani 0.474(4) 1 d PD A 2
Zn Zn 1.10137(2) 0.142224(12) 0.272200(16) 0.01497(6) Uani 1 1 d . . .
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
N7 C1 C2 114.12(17) . . ?
N7 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N7 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C19 111.99(18) . . ?
C3 C2 C1 110.20(18) . . ?
C19 C2 C1 107.58(18) . . ?
C3 C2 C6 104.05(18) . . ?
C19 C2 C6 111.04(18) . . ?
C1 C2 C6 112.05(17) . . ?
O1 C3 C2 124.3(2) . . ?
O1 C3 C4 124.4(2) . . ?
C2 C3 C4 110.96(18) . . ?
C25 C4 C3 112.05(18) . . ?
C25 C4 C5 106.33(18) . . ?
C3 C4 C5 109.91(18) . . ?
C25 C4 C7 111.62(18) . . ?
C3 C4 C7 104.12(17) . . ?
C5 C4 C7 112.93(17) . . ?
N7 C5 C4 114.81(18) . . ?
N7 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
N7 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
N3 C6 C2 114.11(17) . . ?
N3 C6 H6A 108.7 . . ?
C2 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 C4 111.98(17) . . ?
N3 C7 H7A 109.2 . . ?
C4 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C4 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 108.27(17) . . ?
N3 C8 C31 114.25(18) . . ?
C9 C8 C31 108.18(18) . . ?
N3 C8 C12 107.66(17) . . ?
C9 C8 C12 109.64(18) . . ?
C31 C8 C12 108.78(18) . . ?
N1 C9 C8 111.84(18) . . ?
N1 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 112.96(18) . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C10 111.57(18) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N2 C12 C8 113.03(17) . . ?
N2 C12 H12A 109.0 . . ?
C8 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N7 C13 C14 112.16(18) . . ?
N7 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N7 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N4 C14 C15 121.9(2) . . ?
N4 C14 C13 116.91(19) . . ?
C15 C14 C13 121.2(2) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N4 C18 C17 122.4(2) . . ?
N4 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C24 118.4(2) . . ?
C20 C19 C2 122.9(2) . . ?
C24 C19 C2 118.6(2) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 118.7(2) . . ?
C30 C25 C4 123.2(2) . . ?
C26 C25 C4 118.1(2) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C8 C31 H31A 109.5 . . ?
C8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 N7 C5 109.09(17) . . ?
C13 N7 C1 108.14(17) . . ?
C5 N7 C1 110.38(16) . . ?
C13 N7 Zn 107.08(13) . . ?
C5 N7 Zn 104.43(13) . . ?
C1 N7 Zn 117.44(14) . . ?
C6 N3 C7 110.25(17) . . ?
C6 N3 C8 110.86(16) . . ?
C7 N3 C8 114.63(17) . . ?
C6 N3 Zn 116.43(14) . . ?
C7 N3 Zn 107.88(13) . . ?
C8 N3 Zn 96.31(12) . . ?
C32 N1 C9 108.60(19) . . ?
C32 N1 C10 109.20(19) . . ?
C9 N1 C10 109.63(18) . . ?
C32 N1 Zn 121.43(15) . . ?
C9 N1 Zn 103.88(13) . . ?
C10 N1 Zn 103.63(14) . . ?
C33 N2 C11 108.65(17) . . ?
C33 N2 C12 110.57(17) . . ?
C11 N2 C12 111.15(17) . . ?
C33 N2 Zn 118.33(14) . . ?
C11 N2 Zn 101.55(13) . . ?
C12 N2 Zn 106.25(13) . . ?
C14 N4 C18 118.5(2) . . ?
C14 N4 Zn 114.86(14) . . ?
C18 N4 Zn 126.42(16) . . ?
O14 Cl1 O11 109.68(14) . . ?
O14 Cl1 O12 109.74(14) . . ?
O11 Cl1 O12 109.75(12) . . ?
O14 Cl1 O13 109.09(14) . . ?
O11 Cl1 O13 110.38(13) . . ?
O12 Cl1 O13 108.17(13) . . ?
O23A Cl2A O24A 111.5(3) . . ?
O23A Cl2A O22A 110.4(3) . . ?
O24A Cl2A O22A 109.9(3) . . ?
O23A Cl2A O21A 108.2(3) . . ?
O24A Cl2A O21A 108.2(3) . . ?
O22A Cl2A O21A 108.5(3) . . ?
O21B Cl2B O23B 110.6(4) . . ?
O21B Cl2B O22B 110.5(3) . . ?
O23B Cl2B O22B 108.2(4) . . ?
O21B Cl2B O24B 109.9(3) . . ?
O23B Cl2B O24B 109.2(4) . . ?
O22B Cl2B O24B 108.3(3) . . ?
N4 Zn N2 117.19(8) . . ?
N4 Zn N7 81.65(8) . . ?
N2 Zn N7 129.41(7) . . ?
N4 Zn N3 157.44(7) . . ?
N2 Zn N3 85.31(7) . . ?
N7 Zn N3 82.35(8) . . ?
N4 Zn N1 101.08(8) . . ?
N2 Zn N1 78.65(7) . . ?
N7 Zn N1 147.31(7) . . ?
N3 Zn N1 84.19(8) . . ?
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
C1 N7 1.489(3) . ?
C1 C2 1.541(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.526(3) . ?
C2 C19 1.528(3) . ?
C2 C6 1.547(3) . ?
C3 O1 1.205(3) . ?
C3 C4 1.531(3) . ?
C4 C25 1.528(3) . ?
C4 C5 1.548(3) . ?
C4 C7 1.552(3) . ?
C5 N7 1.489(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.486(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.492(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.522(3) . ?
C8 C9 1.526(3) . ?
C8 C31 1.532(3) . ?
C8 C12 1.544(3) . ?
C9 N1 1.487(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.499(3) . ?
C10 C11 1.534(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.491(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.502(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N7 1.481(3) . ?
C13 C14 1.505(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.340(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C18 N4 1.351(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C24 1.400(3) . ?
C20 C21 1.399(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(3) . ?
C25 C26 1.403(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N1 1.484(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N2 1.482(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N7 Zn 2.1394(19) . ?
N3 Zn 2.146(2) . ?
N1 Zn 2.210(2) . ?
N2 Zn 2.068(2) . ?
N4 Zn 2.048(2) . ?
Cl1 O14 1.423(2) . ?
Cl1 O11 1.433(2) . ?
Cl1 O12 1.434(2) . ?
Cl1 O13 1.437(2) . ?
O21A Cl2A 1.450(3) . ?
O22A Cl2A 1.439(3) . ?
O23A Cl2A 1.428(3) . ?
O24A Cl2A 1.436(3) . ?
O21B Cl2B 1.431(3) . ?
O22B Cl2B 1.441(3) . ?
O23B Cl2B 1.434(3) . ?
O24B Cl2B 1.442(3) . ?
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
N7 C1 C2 C3 55.4(2) . . . . ?
N7 C1 C2 C19 177.79(17) . . . . ?
N7 C1 C2 C6 -59.9(2) . . . . ?
C19 C2 C3 O1 11.3(3) . . . . ?
C1 C2 C3 O1 131.0(2) . . . . ?
C6 C2 C3 O1 -108.7(2) . . . . ?
C19 C2 C3 C4 -175.17(18) . . . . ?
C1 C2 C3 C4 -55.5(2) . . . . ?
C6 C2 C3 C4 64.8(2) . . . . ?
O1 C3 C4 C25 -14.2(3) . . . . ?
C2 C3 C4 C25 172.32(18) . . . . ?
O1 C3 C4 C5 -132.1(2) . . . . ?
C2 C3 C4 C5 54.3(2) . . . . ?
O1 C3 C4 C7 106.6(2) . . . . ?
C2 C3 C4 C7 -66.9(2) . . . . ?
C25 C4 C5 N7 -175.15(17) . . . . ?
C3 C4 C5 N7 -53.7(2) . . . . ?
C7 C4 C5 N7 62.1(2) . . . . ?
C3 C2 C6 N3 -57.9(2) . . . . ?
C19 C2 C6 N3 -178.58(17) . . . . ?
C1 C2 C6 N3 61.1(2) . . . . ?
C25 C4 C7 N3 -178.23(17) . . . . ?
C3 C4 C7 N3 60.7(2) . . . . ?
C5 C4 C7 N3 -58.5(2) . . . . ?
N3 C8 C9 N1 -60.0(2) . . . . ?
C31 C8 C9 N1 175.70(18) . . . . ?
C12 C8 C9 N1 57.2(2) . . . . ?
N1 C10 C11 N2 -20.7(3) . . . . ?
N3 C8 C12 N2 50.0(2) . . . . ?
C9 C8 C12 N2 -67.6(2) . . . . ?
C31 C8 C12 N2 174.29(17) . . . . ?
N7 C13 C14 N4 26.3(3) . . . . ?
N7 C13 C14 C15 -155.6(2) . . . . ?
N4 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C16 -178.3(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 N4 -1.2(4) . . . . ?
C3 C2 C19 C20 -126.3(2) . . . . ?
C1 C2 C19 C20 112.5(2) . . . . ?
C6 C2 C19 C20 -10.5(3) . . . . ?
C3 C2 C19 C24 55.2(3) . . . . ?
C1 C2 C19 C24 -66.0(2) . . . . ?
C6 C2 C19 C24 171.03(19) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C2 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
C2 C19 C24 C23 179.9(2) . . . . ?
C3 C4 C25 C30 124.8(2) . . . . ?
C5 C4 C25 C30 -115.1(2) . . . . ?
C7 C4 C25 C30 8.5(3) . . . . ?
C3 C4 C25 C26 -58.2(3) . . . . ?
C5 C4 C25 C26 61.9(2) . . . . ?
C7 C4 C25 C26 -174.56(19) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C4 C25 C26 C27 -176.2(2) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C4 C25 C30 C29 176.9(2) . . . . ?
C28 C29 C30 C25 -0.9(4) . . . . ?
C14 C13 N7 C5 83.6(2) . . . . ?
C14 C13 N7 C1 -156.33(18) . . . . ?
C14 C13 N7 Zn -28.9(2) . . . . ?
C4 C5 N7 C13 170.84(17) . . . . ?
C4 C5 N7 C1 52.2(2) . . . . ?
C4 C5 N7 Zn -74.95(18) . . . . ?
C2 C1 N7 C13 -172.06(17) . . . . ?
C2 C1 N7 C5 -52.8(2) . . . . ?
C2 C1 N7 Zn 66.7(2) . . . . ?
C2 C6 N3 C7 55.2(2) . . . . ?
C2 C6 N3 C8 -176.81(17) . . . . ?
C2 C6 N3 Zn -68.1(2) . . . . ?
C4 C7 N3 C6 -56.1(2) . . . . ?
C4 C7 N3 C8 178.02(17) . . . . ?
C4 C7 N3 Zn 72.06(18) . . . . ?
C9 C8 N3 C6 -177.34(17) . . . . ?
C31 C8 N3 C6 -56.7(2) . . . . ?
C12 C8 N3 C6 64.2(2) . . . . ?
C9 C8 N3 C7 -51.7(2) . . . . ?
C31 C8 N3 C7 68.9(2) . . . . ?
C12 C8 N3 C7 -170.21(17) . . . . ?
C9 C8 N3 Zn 61.24(17) . . . . ?
C31 C8 N3 Zn -178.16(16) . . . . ?
C12 C8 N3 Zn -57.22(16) . . . . ?
C8 C9 N1 C32 152.10(19) . . . . ?
C8 C9 N1 C10 -88.7(2) . . . . ?
C8 C9 N1 Zn 21.6(2) . . . . ?
C11 C10 N1 C32 -150.0(2) . . . . ?
C11 C10 N1 C9 91.1(2) . . . . ?
C11 C10 N1 Zn -19.3(2) . . . . ?
C10 C11 N2 C33 177.62(18) . . . . ?
C10 C11 N2 C12 -60.5(2) . . . . ?
C10 C11 N2 Zn 52.16(19) . . . . ?
C8 C12 N2 C33 -141.14(18) . . . . ?
C8 C12 N2 C11 98.1(2) . . . . ?
C8 C12 N2 Zn -11.6(2) . . . . ?
C15 C14 N4 C18 -1.4(3) . . . . ?
C13 C14 N4 C18 176.7(2) . . . . ?
C15 C14 N4 Zn 173.25(19) . . . . ?
C13 C14 N4 Zn -8.7(3) . . . . ?
C17 C18 N4 C14 2.1(4) . . . . ?
C17 C18 N4 Zn -171.8(2) . . . . ?
C14 N4 Zn N2 123.74(16) . . . . ?
C18 N4 Zn N2 -62.2(2) . . . . ?
C14 N4 Zn N7 -6.50(16) . . . . ?
C18 N4 Zn N7 167.6(2) . . . . ?
C14 N4 Zn N3 -51.7(3) . . . . ?
C18 N4 Zn N3 122.4(2) . . . . ?
C14 N4 Zn N1 -153.44(16) . . . . ?
C18 N4 Zn N1 20.7(2) . . . . ?
C33 N2 Zn N4 -70.87(17) . . . . ?
C11 N2 Zn N4 47.88(16) . . . . ?
C12 N2 Zn N4 164.18(12) . . . . ?
C33 N2 Zn N7 31.29(19) . . . . ?
C11 N2 Zn N7 150.04(12) . . . . ?
C12 N2 Zn N7 -93.66(15) . . . . ?
C33 N2 Zn N3 107.39(16) . . . . ?
C11 N2 Zn N3 -133.86(14) . . . . ?
C12 N2 Zn N3 -17.56(13) . . . . ?
C33 N2 Zn N1 -167.61(16) . . . . ?
C11 N2 Zn N1 -48.86(13) . . . . ?
C12 N2 Zn N1 67.44(14) . . . . ?
C13 N7 Zn N4 19.47(14) . . . . ?
C5 N7 Zn N4 -96.14(13) . . . . ?
C1 N7 Zn N4 141.25(15) . . . . ?
C13 N7 Zn N2 -99.02(15) . . . . ?
C5 N7 Zn N2 145.36(12) . . . . ?
C1 N7 Zn N2 22.76(18) . . . . ?
C13 N7 Zn N3 -176.48(14) . . . . ?
C5 N7 Zn N3 67.90(13) . . . . ?
C1 N7 Zn N3 -54.70(14) . . . . ?
C13 N7 Zn N1 116.99(16) . . . . ?
C5 N7 Zn N1 1.4(2) . . . . ?
C1 N7 Zn N1 -121.23(16) . . . . ?
C6 N3 Zn N4 100.2(2) . . . . ?
C7 N3 Zn N4 -24.3(3) . . . . ?
C8 N3 Zn N4 -142.71(18) . . . . ?
C6 N3 Zn N2 -75.74(14) . . . . ?
C7 N3 Zn N2 159.76(13) . . . . ?
C8 N3 Zn N2 41.32(12) . . . . ?
C6 N3 Zn N7 55.08(14) . . . . ?
C7 N3 Zn N7 -69.41(13) . . . . ?
C8 N3 Zn N7 172.15(12) . . . . ?
C6 N3 Zn N1 -154.78(15) . . . . ?
C7 N3 Zn N1 80.72(13) . . . . ?
C8 N3 Zn N1 -37.72(12) . . . . ?
C32 N1 Zn N4 45.70(19) . . . . ?
C9 N1 Zn N4 168.11(13) . . . . ?
C10 N1 Zn N4 -77.31(14) . . . . ?
C32 N1 Zn N2 161.52(19) . . . . ?
C9 N1 Zn N2 -76.07(14) . . . . ?
C10 N1 Zn N2 38.51(13) . . . . ?
C32 N1 Zn N7 -46.1(2) . . . . ?
C9 N1 Zn N7 76.33(18) . . . . ?
C10 N1 Zn N7 -169.09(13) . . . . ?
C32 N1 Zn N3 -112.11(19) . . . . ?
C9 N1 Zn N3 10.30(13) . . . . ?
C10 N1 Zn N3 124.88(14) . . . . ?
