#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304183.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_4304183
loop_
_publ_author_name
'Anurag Mishra'
'Afsar Ali'
'Shailesh Upreti'
'Rajeev Gupta'
_publ_contact_author_address
;
Department of Chemistry 
University of Delhi
Delhi - 110 007
INDIA
;
_publ_contact_author_email       'rgupta@chemistry.du.ac.in '
_publ_contact_author_fax         '91 11 2766 6605'
_publ_contact_author_name        'Dr. Rajeev Gupta'
_publ_contact_author_phone       '91 11 2666 7624'
_publ_section_title
;
Cobalt Coordination Induced Functionalized Molecular Clefts: Isolation of
{CoIII-ZnII} Heterometallic Complexes and Their Applications in Beckmann
Rearrangement Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              154
_journal_page_last               161
_journal_paper_doi               10.1021/ic7016424
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '2(C33 H24 Cl2 Co N9 O3 Zn), C2 H3 N'
_chemical_formula_sum            'C68 H51 Cl4 Co2 N19 O6 Zn2'
_chemical_formula_weight         1620.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.8370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.283(3)
_cell_length_b                   14.2505(13)
_cell_length_c                   22.139(2)
_cell_measurement_reflns_used    6381
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.34
_cell_volume                     7578.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35634
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker-2000
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1222P)²+24.0756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                5892
_reflns_number_total             6744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7016424-file005_3.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.73798(3) -0.07090(6) 0.55370(4) 0.0413(3) Uani 1 1 d . . .
Co1 Co 0.85222(3) 0.02524(5) 0.77744(4) 0.0235(2) Uani 1 1 d . . .
Cl1 Cl 0.69175(8) -0.17377(14) 0.56890(10) 0.0596(5) Uani 1 1 d . . .
Cl2 Cl 0.70052(9) -0.07257(17) 0.42652(11) 0.0711(6) Uani 1 1 d . . .
O1 O 1.00400(18) -0.0905(3) 0.9028(3) 0.0477(11) Uani 1 1 d . . .
O2 O 0.8656(2) 0.1465(3) 0.6279(3) 0.0478(11) Uani 1 1 d . . .
O3 O 0.70034(16) 0.0275(3) 0.7170(2) 0.0389(10) Uani 1 1 d . . .
N1 N 0.84590(19) 0.0117(3) 0.8597(3) 0.0288(10) Uani 1 1 d . . .
N2 N 0.85322(18) 0.1609(3) 0.7749(3) 0.0308(10) Uani 1 1 d . . .
N3 N 0.85239(18) 0.0370(3) 0.6907(2) 0.0278(10) Uani 1 1 d . . .
N6 N 0.93305(17) 0.0166(3) 0.8497(3) 0.0297(10) Uani 1 1 d . . .
N4 N 0.85835(19) -0.1111(3) 0.7811(3) 0.0297(10) Uani 1 1 d . . .
N5 N 0.76969(18) 0.0323(3) 0.7082(3) 0.0284(10) Uani 1 1 d . . .
N7 N 0.7275(2) 0.0618(4) 0.5747(3) 0.0410(12) Uani 1 1 d . . .
N9 N 0.8204(2) -0.0990(4) 0.6133(3) 0.0380(12) Uani 1 1 d . . .
N8 N 0.9876(2) 0.1060(4) 0.8332(3) 0.0493(14) Uani 1 1 d . . .
C1 C 0.8879(2) 0.0034(4) 0.9372(3) 0.0336(12) Uani 1 1 d . . .
H1 H 0.9244 0.0071 0.9565 0.040 Uiso 1 1 calc R . .
C2 C 0.8781(3) -0.0104(5) 0.9889(3) 0.0421(15) Uani 1 1 d . . .
H2 H 0.9078 -0.0160 1.0425 0.051 Uiso 1 1 calc R . .
C3 C 0.8239(3) -0.0161(5) 0.9610(4) 0.0445(15) Uani 1 1 d . . .
H3 H 0.8166 -0.0250 0.9952 0.053 Uiso 1 1 calc R . .
C4 C 0.7816(3) -0.0082(4) 0.8821(3) 0.0378(13) Uani 1 1 d . . .
H4 H 0.7448 -0.0123 0.8617 0.045 Uiso 1 1 calc R . .
C5 C 0.7934(2) 0.0058(4) 0.8324(3) 0.0264(11) Uani 1 1 d . . .
C6 C 0.7491(2) 0.0215(4) 0.7461(3) 0.0280(11) Uani 1 1 d . . .
C7 C 0.7380(2) 0.0898(4) 0.6414(3) 0.0317(12) Uani 1 1 d . . .
C8 C 0.7199(3) 0.1778(4) 0.6447(4) 0.0451(15) Uani 1 1 d . . .
H8 H 0.7264 0.1959 0.6903 0.054 Uiso 1 1 calc R . .
C9 C 0.6930(3) 0.2373(5) 0.5828(5) 0.063(2) Uani 1 1 d . . .
H9 H 0.6801 0.2950 0.5848 0.076 Uiso 1 1 calc R . .
C10 C 0.6850(3) 0.2094(6) 0.5153(5) 0.071(2) Uani 1 1 d . . .
H10 H 0.6684 0.2495 0.4724 0.085 Uiso 1 1 calc R . .
C11 C 0.7020(3) 0.1237(6) 0.5143(4) 0.059(2) Uani 1 1 d . . .
H11 H 0.6959 0.1053 0.4691 0.071 Uiso 1 1 calc R . .
C12 C 0.8503(3) 0.2203(4) 0.8190(4) 0.0393(14) Uani 1 1 d . . .
H12 H 0.8476 0.1965 0.8556 0.047 Uiso 1 1 calc R . .
C13 C 0.8512(3) 0.3151(5) 0.8113(4) 0.0494(17) Uani 1 1 d . . .
H13 H 0.8478 0.3553 0.8411 0.059 Uiso 1 1 calc R . .
C14 C 0.8572(3) 0.3512(5) 0.7597(5) 0.0573(19) Uani 1 1 d . . .
H14 H 0.8589 0.4156 0.7550 0.069 Uiso 1 1 calc R . .
C15 C 0.8605(3) 0.2901(4) 0.7151(4) 0.0455(15) Uani 1 1 d . . .
H15 H 0.8644 0.3127 0.6794 0.055 Uiso 1 1 calc R . .
C16 C 0.8580(2) 0.1959(4) 0.7234(3) 0.0320(12) Uani 1 1 d . . .
C17 C 0.8596(2) 0.1243(4) 0.6756(3) 0.0334(12) Uani 1 1 d . . .
C18 C 0.8627(2) -0.0394(4) 0.6610(3) 0.0305(12) Uani 1 1 d . . .
C19 C 0.9145(3) -0.0530(4) 0.6826(4) 0.0383(14) Uani 1 1 d . . .
H19 H 0.9429 -0.0097 0.7145 0.046 Uiso 1 1 calc R . .
C20 C 0.9238(3) -0.1317(5) 0.6562(4) 0.0471(16) Uani 1 1 d . . .
H20 H 0.9583 -0.1417 0.6695 0.056 Uiso 1 1 calc R . .
C21 C 0.8817(3) -0.1948(5) 0.6103(5) 0.0579(19) Uani 1 1 d . . .
H21 H 0.8875 -0.2499 0.5940 0.070 Uiso 1 1 calc R . .
C22 C 0.8305(3) -0.1755(5) 0.5886(5) 0.0580(19) Uani 1 1 d . . .
H22 H 0.8015 -0.2173 0.5553 0.070 Uiso 1 1 calc R . .
C23 C 0.9694(2) 0.0946(4) 0.8733(3) 0.0331(12) Uani 1 1 d . . .
C24 C 0.9823(3) 0.1530(5) 0.9320(4) 0.0484(16) Uani 1 1 d . . .
H24 H 0.9695 0.1411 0.9593 0.058 Uiso 1 1 calc R . .
C25 C 1.0150(4) 0.2301(6) 0.9491(5) 0.072(2) Uani 1 1 d . . .
H25 H 1.0237 0.2733 0.9870 0.087 Uiso 1 1 calc R . .
C26 C 1.0347(4) 0.2418(7) 0.9085(6) 0.079(3) Uani 1 1 d . . .
H26 H 1.0575 0.2924 0.9198 0.095 Uiso 1 1 calc R . .
C27 C 1.0204(3) 0.1794(6) 0.8526(5) 0.064(2) Uani 1 1 d . . .
H27 H 1.0343 0.1880 0.8263 0.077 Uiso 1 1 calc R . .
C28 C 0.9548(2) -0.0696(4) 0.8633(3) 0.0332(13) Uani 1 1 d . . .
C29 C 0.9108(2) -0.1430(4) 0.8235(3) 0.0329(12) Uani 1 1 d . . .
C30 C 0.9219(3) -0.2363(5) 0.8296(4) 0.0539(18) Uani 1 1 d . . .
H30 H 0.9586 -0.2574 0.8617 0.065 Uiso 1 1 calc R . .
C31 C 0.8790(4) -0.2989(5) 0.7883(5) 0.061(2) Uani 1 1 d . . .
H31 H 0.8859 -0.3625 0.7893 0.073 Uiso 1 1 calc R . .
C32 C 0.8250(3) -0.2663(5) 0.7449(4) 0.0522(17) Uani 1 1 d . . .
H32 H 0.7951 -0.3077 0.7171 0.063 Uiso 1 1 calc R . .
C33 C 0.8164(3) -0.1718(4) 0.7436(3) 0.0360(13) Uani 1 1 d . . .
H33 H 0.7803 -0.1496 0.7157 0.043 Uiso 1 1 calc R . .
C1S C 0.0829(10) 0.4913(19) 1.013(2) 0.142(12) Uani 0.50 1 d P . .
H1S1 H 0.0785 0.4478 1.0419 0.213 Uiso 0.50 1 calc PR . .
H1S2 H 0.1055 0.5431 1.0466 0.213 Uiso 0.50 1 calc PR . .
H1S3 H 0.1006 0.4604 0.9958 0.213 Uiso 0.50 1 calc PR . .
C2S C 0.0298(18) 0.525(2) 0.947(3) 0.163(16) Uani 0.50 1 d P . .
N1S N -0.0128(18) 0.541(3) 0.903(3) 0.31(3) Uani 0.50 1 d P . .
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'
Co Co 0.3494 0.9721 '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 Zn1 N9 110.9(2) . . ?
N7 Zn1 Cl1 111.29(16) . . ?
N9 Zn1 Cl1 116.44(16) . . ?
N7 Zn1 Cl2 105.43(16) . . ?
N9 Zn1 Cl2 103.58(15) . . ?
Cl1 Zn1 Cl2 108.25(7) . . ?
N3 Co1 N2 82.80(19) . . ?
N3 Co1 N6 89.56(18) . . ?
N2 Co1 N6 92.89(19) . . ?
N3 Co1 N4 93.74(18) . . ?
N2 Co1 N4 173.89(19) . . ?
N6 Co1 N4 82.02(19) . . ?
N3 Co1 N1 175.64(18) . . ?
N2 Co1 N1 97.92(19) . . ?
N6 Co1 N1 94.69(18) . . ?
N4 Co1 N1 85.92(18) . . ?
N3 Co1 N5 93.38(18) . . ?
N2 Co1 N5 87.97(18) . . ?
N6 Co1 N5 177.02(18) . . ?
N4 Co1 N5 97.28(19) . . ?
N1 Co1 N5 82.36(18) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 Co1 126.7(4) . . ?
C5 N1 Co1 114.2(3) . . ?
C12 N2 C16 118.9(5) . . ?
C12 N2 Co1 126.9(4) . . ?
C16 N2 Co1 114.1(4) . . ?
C17 N3 C18 118.2(4) . . ?
C17 N3 Co1 115.8(4) . . ?
C18 N3 Co1 123.0(4) . . ?
C28 N6 C23 117.3(4) . . ?
C28 N6 Co1 116.6(4) . . ?
C23 N6 Co1 124.3(4) . . ?
C33 N4 C29 119.4(5) . . ?
C33 N4 Co1 126.3(4) . . ?
C29 N4 Co1 114.2(4) . . ?
C6 N5 C7 115.2(4) . . ?
C6 N5 Co1 114.5(3) . . ?
C7 N5 Co1 122.2(3) . . ?
C7 N7 C11 117.6(6) . . ?
C7 N7 Zn1 124.4(4) . . ?
C11 N7 Zn1 117.4(5) . . ?
C18 N9 C22 117.7(5) . . ?
C18 N9 Zn1 125.6(4) . . ?
C22 N9 Zn1 115.0(4) . . ?
C27 N8 C23 116.9(6) . . ?
N1 C1 C2 121.3(5) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.9(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 122.5(5) . . ?
O3 C6 N5 126.4(5) . . ?
O3 C6 C5 120.6(5) . . ?
N5 C6 C5 112.9(4) . . ?
N7 C7 N5 119.6(5) . . ?
N7 C7 C8 119.9(5) . . ?
N5 C7 C8 120.4(5) . . ?
C9 C8 C7 121.3(7) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.2(7) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 N7 124.6(7) . . ?
C10 C11 H11 117.7 . . ?
N7 C11 H11 117.7 . . ?
N2 C12 C13 121.2(6) . . ?
N2 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N2 C16 C15 121.8(5) . . ?
N2 C16 C17 114.9(5) . . ?
C15 C16 C17 123.2(5) . . ?
O2 C17 N3 126.5(5) . . ?
O2 C17 C16 121.7(5) . . ?
N3 C17 C16 111.8(5) . . ?
N9 C18 C19 122.0(5) . . ?
N9 C18 N3 116.9(5) . . ?
C19 C18 N3 121.1(5) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.6 . . ?
N9 C22 C21 123.0(7) . . ?
N9 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N8 C23 C24 124.4(6) . . ?
N8 C23 N6 115.4(5) . . ?
C24 C23 N6 120.1(5) . . ?
C23 C24 C25 117.4(6) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 118.5(7) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 119.6(8) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N8 C27 C26 123.1(8) . . ?
N8 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
O1 C28 N6 127.5(6) . . ?
O1 C28 C29 121.0(5) . . ?
N6 C28 C29 111.5(5) . . ?
N4 C29 C30 121.4(6) . . ?
N4 C29 C28 115.4(5) . . ?
C30 C29 C28 123.2(6) . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 118.7(6) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
N4 C33 C32 121.7(6) . . ?
N4 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C2S C1S H1S1 109.8 . . ?
C2S C1S H1S2 109.9 . . ?
H1S1 C1S H1S2 109.4 . . ?
C2S C1S H1S3 110.0 . . ?
H1S1 C1S H1S3 109.4 . . ?
H1S2 C1S H1S3 109.4 . . ?
N1S C2S C1S 167(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 N7 2.024(5) . ?
Zn1 N9 2.048(5) . ?
Zn1 Cl1 2.2311(19) . ?
Zn1 Cl2 2.2525(19) . ?
Co1 N3 1.931(4) . ?
Co1 N2 1.935(5) . ?
Co1 N6 1.946(4) . ?
Co1 N4 1.949(4) . ?
Co1 N1 1.963(4) . ?
Co1 N5 1.989(4) . ?
O1 C28 1.224(7) . ?
O2 C17 1.229(7) . ?
O3 C6 1.221(7) . ?
N1 C1 1.340(7) . ?
N1 C5 1.340(7) . ?
N2 C12 1.339(7) . ?
N2 C16 1.339(7) . ?
N3 C17 1.344(7) . ?
N3 C18 1.411(7) . ?
N6 C28 1.342(7) . ?
N6 C23 1.429(7) . ?
N4 C33 1.328(7) . ?
N4 C29 1.344(7) . ?
N5 C6 1.354(7) . ?
N5 C7 1.402(7) . ?
N7 C7 1.351(8) . ?
N7 C11 1.355(8) . ?
N9 C18 1.340(7) . ?
N9 C22 1.345(8) . ?
N8 C27 1.331(9) . ?
N8 C23 1.334(8) . ?
C1 C2 1.376(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(7) . ?
C7 C8 1.397(9) . ?
C8 C9 1.351(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.337(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.364(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.492(8) . ?
C18 C19 1.380(8) . ?
C19 C20 1.378(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.369(8) . ?
C24 C25 1.380(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.348(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.487(8) . ?
C29 C30 1.360(9) . ?
C30 C31 1.365(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C1S C2S 1.42(5) . ?
C1S H1S1 0.9606 . ?
C1S H1S2 0.9605 . ?
C1S H1S3 0.9605 . ?
C2S N1S 1.06(5) . ?
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
N2 Co1 N1 C1 -91.6(5) . . . . ?
N6 Co1 N1 C1 2.0(5) . . . . ?
N4 Co1 N1 C1 83.6(5) . . . . ?
N5 Co1 N1 C1 -178.4(5) . . . . ?
N2 Co1 N1 C5 92.0(4) . . . . ?
N6 Co1 N1 C5 -174.4(4) . . . . ?
N4 Co1 N1 C5 -92.8(4) . . . . ?
N5 Co1 N1 C5 5.1(4) . . . . ?
N3 Co1 N2 C12 175.8(5) . . . . ?
N6 Co1 N2 C12 -95.0(5) . . . . ?
N1 Co1 N2 C12 0.1(5) . . . . ?
N5 Co1 N2 C12 82.1(5) . . . . ?
N3 Co1 N2 C16 -5.1(4) . . . . ?
N6 Co1 N2 C16 84.1(4) . . . . ?
N1 Co1 N2 C16 179.2(4) . . . . ?
N5 Co1 N2 C16 -98.8(4) . . . . ?
N2 Co1 N3 C17 7.4(4) . . . . ?
N6 Co1 N3 C17 -85.6(4) . . . . ?
N4 Co1 N3 C17 -167.5(4) . . . . ?
N5 Co1 N3 C17 94.9(4) . . . . ?
N2 Co1 N3 C18 167.3(4) . . . . ?
N6 Co1 N3 C18 74.3(4) . . . . ?
N4 Co1 N3 C18 -7.6(4) . . . . ?
N5 Co1 N3 C18 -105.2(4) . . . . ?
N3 Co1 N6 C28 -88.8(4) . . . . ?
N2 Co1 N6 C28 -171.6(4) . . . . ?
N4 Co1 N6 C28 5.0(4) . . . . ?
N1 Co1 N6 C28 90.2(4) . . . . ?
N3 Co1 N6 C23 75.5(4) . . . . ?
N2 Co1 N6 C23 -7.3(4) . . . . ?
N4 Co1 N6 C23 169.3(4) . . . . ?
N1 Co1 N6 C23 -105.5(4) . . . . ?
N3 Co1 N4 C33 -91.8(5) . . . . ?
N6 Co1 N4 C33 179.1(5) . . . . ?
N1 Co1 N4 C33 83.8(5) . . . . ?
N5 Co1 N4 C33 2.1(5) . . . . ?
N3 Co1 N4 C29 84.7(4) . . . . ?
N6 Co1 N4 C29 -4.4(4) . . . . ?
N1 Co1 N4 C29 -99.7(4) . . . . ?
N5 Co1 N4 C29 178.6(4) . . . . ?
N3 Co1 N5 C6 176.6(4) . . . . ?
N2 Co1 N5 C6 -100.7(4) . . . . ?
N4 Co1 N5 C6 82.4(4) . . . . ?
N1 Co1 N5 C6 -2.4(4) . . . . ?
N3 Co1 N5 C7 -36.2(4) . . . . ?
N2 Co1 N5 C7 46.4(4) . . . . ?
N4 Co1 N5 C7 -130.4(4) . . . . ?
N1 Co1 N5 C7 144.7(4) . . . . ?
N9 Zn1 N7 C7 -77.0(5) . . . . ?
Cl1 Zn1 N7 C7 54.3(5) . . . . ?
Cl2 Zn1 N7 C7 171.5(4) . . . . ?
N9 Zn1 N7 C11 111.2(5) . . . . ?
Cl1 Zn1 N7 C11 -117.4(5) . . . . ?
Cl2 Zn1 N7 C11 -0.3(5) . . . . ?
N7 Zn1 N9 C18 0.9(5) . . . . ?
Cl1 Zn1 N9 C18 -127.7(4) . . . . ?
Cl2 Zn1 N9 C18 113.6(5) . . . . ?
N7 Zn1 N9 C22 -164.4(5) . . . . ?
Cl1 Zn1 N9 C22 67.0(5) . . . . ?
Cl2 Zn1 N9 C22 -51.7(5) . . . . ?
C5 N1 C1 C2 -0.4(9) . . . . ?
Co1 N1 C1 C2 -176.7(5) . . . . ?
N1 C1 C2 C3 0.0(10) . . . . ?
C1 C2 C3 C4 0.5(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C1 N1 C5 C4 0.2(8) . . . . ?
Co1 N1 C5 C4 177.0(4) . . . . ?
C1 N1 C5 C6 176.5(5) . . . . ?
Co1 N1 C5 C6 -6.8(6) . . . . ?
C3 C4 C5 N1 0.2(9) . . . . ?
C3 C4 C5 C6 -175.7(6) . . . . ?
C7 N5 C6 O3 26.7(8) . . . . ?
Co1 N5 C6 O3 176.3(4) . . . . ?
C7 N5 C6 C5 -149.9(5) . . . . ?
Co1 N5 C6 C5 -0.4(6) . . . . ?
N1 C5 C6 O3 -172.1(5) . . . . ?
C4 C5 C6 O3 4.1(8) . . . . ?
N1 C5 C6 N5 4.8(7) . . . . ?
C4 C5 C6 N5 -179.0(5) . . . . ?
C11 N7 C7 N5 -173.0(6) . . . . ?
Zn1 N7 C7 N5 15.2(7) . . . . ?
C11 N7 C7 C8 3.7(9) . . . . ?
Zn1 N7 C7 C8 -168.1(4) . . . . ?
C6 N5 C7 N7 -134.7(5) . . . . ?
Co1 N5 C7 N7 78.4(6) . . . . ?
C6 N5 C7 C8 48.6(7) . . . . ?
Co1 N5 C7 C8 -98.3(6) . . . . ?
N7 C7 C8 C9 -1.7(10) . . . . ?
N5 C7 C8 C9 174.9(6) . . . . ?
C7 C8 C9 C10 -1.8(11) . . . . ?
C8 C9 C10 C11 3.2(12) . . . . ?
C9 C10 C11 N7 -1.3(13) . . . . ?
C7 N7 C11 C10 -2.2(11) . . . . ?
Zn1 N7 C11 C10 170.1(7) . . . . ?
C16 N2 C12 C13 1.1(9) . . . . ?
Co1 N2 C12 C13 -179.8(5) . . . . ?
N2 C12 C13 C14 -2.3(11) . . . . ?
C12 C13 C14 C15 1.8(11) . . . . ?
C13 C14 C15 C16 -0.3(11) . . . . ?
C12 N2 C16 C15 0.5(8) . . . . ?
Co1 N2 C16 C15 -178.7(5) . . . . ?
C12 N2 C16 C17 -178.6(5) . . . . ?
Co1 N2 C16 C17 2.2(6) . . . . ?
C14 C15 C16 N2 -0.9(10) . . . . ?
C14 C15 C16 C17 178.1(6) . . . . ?
C18 N3 C17 O2 12.6(8) . . . . ?
Co1 N3 C17 O2 173.5(5) . . . . ?
C18 N3 C17 C16 -168.8(5) . . . . ?
Co1 N3 C17 C16 -7.9(6) . . . . ?
N2 C16 C17 O2 -177.7(5) . . . . ?
C15 C16 C17 O2 3.3(9) . . . . ?
N2 C16 C17 N3 3.6(7) . . . . ?
C15 C16 C17 N3 -175.4(6) . . . . ?
C22 N9 C18 C19 2.2(9) . . . . ?
Zn1 N9 C18 C19 -162.7(4) . . . . ?
C22 N9 C18 N3 -175.6(6) . . . . ?
Zn1 N9 C18 N3 19.5(7) . . . . ?
C17 N3 C18 N9 -121.8(6) . . . . ?
Co1 N3 C18 N9 78.7(6) . . . . ?
C17 N3 C18 C19 60.3(7) . . . . ?
Co1 N3 C18 C19 -99.1(6) . . . . ?
N9 C18 C19 C20 -1.9(9) . . . . ?
N3 C18 C19 C20 175.9(5) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C19 C20 C21 C22 3.2(11) . . . . ?
C18 N9 C22 C21 0.3(11) . . . . ?
Zn1 N9 C22 C21 166.7(7) . . . . ?
C20 C21 C22 N9 -3.0(13) . . . . ?
C27 N8 C23 C24 0.2(10) . . . . ?
C27 N8 C23 N6 178.4(6) . . . . ?
C28 N6 C23 N8 67.6(7) . . . . ?
Co1 N6 C23 N8 -96.6(6) . . . . ?
C28 N6 C23 C24 -114.2(6) . . . . ?
Co1 N6 C23 C24 81.6(6) . . . . ?
N8 C23 C24 C25 1.8(11) . . . . ?
N6 C23 C24 C25 -176.3(7) . . . . ?
C23 C24 C25 C26 -2.6(12) . . . . ?
C24 C25 C26 C27 1.5(14) . . . . ?
C23 N8 C27 C26 -1.4(12) . . . . ?
C25 C26 C27 N8 0.6(14) . . . . ?
C23 N6 C28 O1 10.2(8) . . . . ?
Co1 N6 C28 O1 175.6(5) . . . . ?
C23 N6 C28 C29 -169.9(5) . . . . ?
Co1 N6 C28 C29 -4.5(6) . . . . ?
C33 N4 C29 C30 -1.0(8) . . . . ?
Co1 N4 C29 C30 -177.8(5) . . . . ?
C33 N4 C29 C28 180.0(5) . . . . ?
Co1 N4 C29 C28 3.2(6) . . . . ?
O1 C28 C29 N4 -179.3(5) . . . . ?
N6 C28 C29 N4 0.8(7) . . . . ?
O1 C28 C29 C30 1.7(9) . . . . ?
N6 C28 C29 C30 -178.2(6) . . . . ?
N4 C29 C30 C31 4.0(10) . . . . ?
C28 C29 C30 C31 -177.0(6) . . . . ?
C29 C30 C31 C32 -4.1(11) . . . . ?
C30 C31 C32 C33 1.3(11) . . . . ?
C29 N4 C33 C32 -1.9(8) . . . . ?
Co1 N4 C33 C32 174.4(5) . . . . ?
C31 C32 C33 N4 1.7(10) . . . . ?
