#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304184.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_4304184
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         'C38 H31 Cl3 Co N11 O5 Zn2, 2(C4 H9 N O)'
_chemical_formula_sum            'C46 H49 Cl3 Co N13 O7 Zn2'
_chemical_formula_weight         1192.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.498(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.608(4)
_cell_length_b                   18.924(5)
_cell_length_c                   16.472(4)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.31
_cell_volume                     5205(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1694P)²+14.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                4236
_reflns_number_total             9165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7016424-file005_4.cif
_cod_data_source_block           Complex4
_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_original_formula_sum        'C46 H49 Cl3 Co N13 O7 Zn2 '
_cod_database_code               4304184
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
Co1 Co 0.35969(7) 0.38577(6) 0.23458(7) 0.0331(4) Uani 1 1 d . . .
Zn1 Zn 0.60219(7) 0.40205(6) 0.23446(7) 0.0407(4) Uani 1 1 d . . .
Zn2 Zn 0.12228(7) 0.35262(7) 0.23914(7) 0.0540(5) Uani 1 1 d . . .
Cl1 Cl 0.64962(19) 0.32045(15) 0.16426(18) 0.0667(9) Uani 1 1 d . . .
Cl2 Cl 0.70362(17) 0.47492(15) 0.30205(18) 0.0619(8) Uani 1 1 d . . .
Cl3 Cl 0.0414(2) 0.2768(2) 0.2724(2) 0.0954(13) Uani 1 1 d . . .
O1 O 0.4487(5) 0.3161(4) 0.0520(5) 0.058(2) Uani 1 1 d . . .
O2 O 0.2751(5) 0.2468(4) 0.3698(5) 0.071(2) Uani 1 1 d . . .
N1 N 0.3697(4) 0.2891(4) 0.2180(4) 0.0331(18) Uani 1 1 d . . .
N2 N 0.4130(4) 0.3888(4) 0.1460(5) 0.0355(19) Uani 1 1 d . . .
N3 N 0.5176(5) 0.4666(4) 0.1522(5) 0.040(2) Uani 1 1 d . . .
N4 N 0.3123(4) 0.3518(4) 0.3195(4) 0.0361(19) Uani 1 1 d . . .
N5 N 0.1983(5) 0.3949(4) 0.3468(5) 0.049(2) Uani 1 1 d . . .
C1 C 0.3398(6) 0.2437(5) 0.2633(6) 0.042(3) Uani 1 1 d . . .
C2 C 0.3412(7) 0.1720(5) 0.2475(8) 0.058(3) Uani 1 1 d . . .
H2 H 0.3210 0.1401 0.2783 0.069 Uiso 1 1 calc R . .
C3 C 0.3725(7) 0.1483(5) 0.1862(8) 0.064(3) Uani 1 1 d . . .
H3 H 0.3753 0.1001 0.1763 0.077 Uiso 1 1 calc R . .
C4 C 0.3996(6) 0.1967(5) 0.1396(7) 0.051(3) Uani 1 1 d . . .
H4 H 0.4189 0.1812 0.0963 0.061 Uiso 1 1 calc R . .
C5 C 0.3986(5) 0.2671(5) 0.1565(6) 0.037(2) Uani 1 1 d . . .
C6 C 0.4233(6) 0.3259(5) 0.1119(6) 0.036(2) Uani 1 1 d . . .
C7 C 0.4391(6) 0.4518(5) 0.1176(5) 0.033(2) Uani 1 1 d . . .
C8 C 0.3893(7) 0.4952(5) 0.0612(7) 0.050(3) Uani 1 1 d . . .
H8 H 0.3353 0.4835 0.0385 0.061 Uiso 1 1 calc R . .
C9 C 0.4171(8) 0.5568(6) 0.0365(7) 0.059(3) Uani 1 1 d . . .
H9 H 0.3827 0.5870 -0.0028 0.071 Uiso 1 1 calc R . .
C10 C 0.4965(8) 0.5726(6) 0.0711(7) 0.059(3) Uani 1 1 d . . .
H10 H 0.5173 0.6137 0.0556 0.071 Uiso 1 1 calc R . .
C11 C 0.5442(7) 0.5276(5) 0.1280(7) 0.053(3) Uani 1 1 d . . .
H11 H 0.5981 0.5389 0.1518 0.063 Uiso 1 1 calc R . .
C12 C 0.2789(6) 0.3925(5) 0.3696(6) 0.040(2) Uani 1 1 d . . .
C13 C 0.3259(6) 0.4305(6) 0.4390(7) 0.055(3) Uani 1 1 d . . .
H13 H 0.3814 0.4302 0.4527 0.066 Uiso 1 1 calc R . .
C14 C 0.2895(7) 0.4692(7) 0.4879(7) 0.064(3) Uani 1 1 d . . .
H14 H 0.3199 0.4957 0.5345 0.077 Uiso 1 1 calc R . .
C15 C 0.2085(8) 0.4673(8) 0.4660(8) 0.077(4) Uani 1 1 d . . .
H15 H 0.1830 0.4917 0.4990 0.093 Uiso 1 1 calc R . .
C16 C 0.1643(7) 0.4305(7) 0.3970(8) 0.071(4) Uani 1 1 d . . .
H16 H 0.1089 0.4297 0.3838 0.085 Uiso 1 1 calc R . .
C17 C 0.3054(6) 0.2804(6) 0.3225(6) 0.046(3) Uani 1 1 d . . .
O3 O 0.1644(5) 0.4820(4) 0.0794(5) 0.078(2) Uani 1 1 d . . .
O4 O 0.5338(5) 0.4994(4) 0.4011(5) 0.074(2) Uani 1 1 d . . .
N6 N 0.3470(5) 0.4835(4) 0.2451(5) 0.0372(19) Uani 1 1 d . . .
N7 N 0.2515(4) 0.3957(4) 0.1516(5) 0.038(2) Uani 1 1 d . . .
N8 N 0.1501(5) 0.3130(4) 0.1369(5) 0.049(2) Uani 1 1 d . . .
N9 N 0.4619(4) 0.4065(4) 0.3220(5) 0.0371(19) Uani 1 1 d . . .
N10 N 0.5779(5) 0.3441(4) 0.3293(5) 0.048(2) Uani 1 1 d . . .
C18 C 0.4055(6) 0.5201(5) 0.2991(6) 0.044(3) Uani 1 1 d . . .
C19 C 0.3979(7) 0.5909(6) 0.3064(8) 0.058(3) Uani 1 1 d . . .
H19 H 0.4379 0.6168 0.3457 0.070 Uiso 1 1 calc R . .
C20 C 0.3303(8) 0.6238(6) 0.2549(9) 0.077(4) Uani 1 1 d . . .
H20 H 0.3241 0.6722 0.2601 0.092 Uiso 1 1 calc R . .
C21 C 0.2721(7) 0.5866(6) 0.1964(8) 0.066(3) Uani 1 1 d . . .
H21 H 0.2273 0.6092 0.1601 0.079 Uiso 1 1 calc R . .
C22 C 0.2811(6) 0.5142(5) 0.1922(6) 0.047(3) Uani 1 1 d . . .
C23 C 0.2246(6) 0.4628(6) 0.1341(7) 0.047(3) Uani 1 1 d . . .
C24 C 0.2053(5) 0.3401(5) 0.1059(6) 0.038(2) Uani 1 1 d . . .
C25 C 0.2172(6) 0.3115(5) 0.0345(6) 0.047(3) Uani 1 1 d . . .
H25 H 0.2567 0.3299 0.0142 0.057 Uiso 1 1 calc R . .
C26 C 0.1722(7) 0.2574(7) -0.0063(7) 0.064(3) Uani 1 1 d . . .
H26 H 0.1791 0.2391 -0.0559 0.077 Uiso 1 1 calc R . .
C27 C 0.1161(7) 0.2293(7) 0.0257(8) 0.070(4) Uani 1 1 d . . .
H27 H 0.0861 0.1902 -0.0002 0.084 Uiso 1 1 calc R . .
C28 C 0.1048(7) 0.2593(7) 0.0962(7) 0.067(3) Uani 1 1 d . . .
H28 H 0.0647 0.2420 0.1162 0.081 Uiso 1 1 calc R . .
C29 C 0.5188(6) 0.3554(5) 0.3621(6) 0.041(2) Uani 1 1 d . . .
C30 C 0.5112(6) 0.3147(6) 0.4269(7) 0.060(3) Uani 1 1 d . . .
H30 H 0.4684 0.3224 0.4474 0.072 Uiso 1 1 calc R . .
C31 C 0.5654(7) 0.2627(7) 0.4627(7) 0.065(3) Uani 1 1 d . . .
H31 H 0.5600 0.2351 0.5073 0.078 Uiso 1 1 calc R . .
C32 C 0.6281(7) 0.2523(7) 0.4313(8) 0.072(4) Uani 1 1 d . . .
H32 H 0.6668 0.2180 0.4545 0.086 Uiso 1 1 calc R . .
C33 C 0.6316(7) 0.2939(6) 0.3651(8) 0.067(3) Uani 1 1 d . . .
H33 H 0.6739 0.2870 0.3435 0.080 Uiso 1 1 calc R . .
C34 C 0.4751(6) 0.4745(6) 0.3466(7) 0.047(3) Uani 1 1 d . . .
O1S O 0.0689(9) 0.4426(8) 0.2074(8) 0.136(7) Uani 1 1 d . . .
N1S N 0.0164(12) 0.5511(11) 0.1580(13) 0.168(7) Uani 1 1 d . . .
C1S C 0.0303(17) 0.4748(13) 0.1579(19) 0.138(7) Uani 1 1 d . . .
C2S C -0.0290(17) 0.4275(12) 0.082(2) 0.23(3) Uani 1 1 d . . .
H2S1 H -0.0139 0.4322 0.0311 0.158 Uiso 1 1 calc R . .
H2S2 H -0.0831 0.4434 0.0707 0.158 Uiso 1 1 calc R . .
H2S3 H -0.0250 0.3788 0.0992 0.158 Uiso 1 1 calc R . .
C3S C 0.0646(15) 0.5871(10) 0.2315(15) 0.154(8) Uani 1 1 d . . .
H3S1 H 0.0388 0.5865 0.2748 0.132 Uiso 1 1 calc R . .
H3S2 H 0.0721 0.6351 0.2168 0.132 Uiso 1 1 calc R . .
H3S3 H 0.1157 0.5641 0.2527 0.132 Uiso 1 1 calc R . .
C4S C -0.044(2) 0.5970(13) 0.102(2) 0.37(3) Uani 1 1 d . . .
H4S1 H -0.0885 0.6009 0.1237 0.152 Uiso 1 1 calc R . .
H4S2 H -0.0618 0.5774 0.0456 0.152 Uiso 1 1 calc R . .
H4S3 H -0.0214 0.6429 0.1007 0.152 Uiso 1 1 calc R . .
O1T O 0.8331(13) 0.1927(12) 0.4571(14) 0.241(11) Uani 1 1 d . . .
N1T N 0.854(2) 0.287(2) 0.517(4) 0.36(5) Uani 1 1 d . . .
C1T C 0.8468(16) 0.254(2) 0.468(3) 0.211(19) Uani 1 1 d . . .
C2T C 0.8649(18) 0.280(2) 0.387(3) 0.25(2) Uani 1 1 d . . .
H2T1 H 0.8607 0.3304 0.3834 0.248 Uiso 1 1 calc R . .
H2T2 H 0.8270 0.2593 0.3370 0.248 Uiso 1 1 calc R . .
H2T3 H 0.9181 0.2658 0.3897 0.248 Uiso 1 1 calc R . .
C3T C 0.831(3) 0.272(4) 0.598(2) 0.28(5) Uani 1 1 d . . .
H3T1 H 0.8358 0.2226 0.6103 0.244 Uiso 1 1 calc R . .
H3T2 H 0.7765 0.2868 0.5890 0.244 Uiso 1 1 calc R . .
H3T3 H 0.8660 0.2980 0.6453 0.244 Uiso 1 1 calc R . .
C4T C 0.877(4) 0.349(3) 0.518(4) 0.21(5) Uani 1 1 d . . .
H4T1 H 0.8351 0.3770 0.4806 0.269 Uiso 1 1 calc R . .
H4T2 H 0.9229 0.3496 0.4979 0.269 Uiso 1 1 calc R . .
H4T3 H 0.8916 0.3669 0.5748 0.269 Uiso 1 1 calc R . .
O1R O 0.9459(11) 0.4856(10) 0.3466(12) 0.239(6) Uani 1 1 d . . .
N1R N 0.8562(13) 0.5368(15) 0.2355(15) 0.222(8) Uani 1 1 d . . .
C1R C 0.8803(13) 0.4184(12) 0.2243(17) 0.240(9) Uani 1 1 d . . .
H1R1 H 0.8237 0.4105 0.2003 0.235 Uiso 1 1 calc R . .
H1R2 H 0.9040 0.3803 0.2624 0.235 Uiso 1 1 calc R . .
H1R3 H 0.9038 0.4205 0.1791 0.235 Uiso 1 1 calc R . .
C2R C 0.8966(17) 0.4945(18) 0.278(2) 0.234(12) Uani 1 1 d . . .
C3R C 0.8752(14) 0.6059(12) 0.2841(17) 0.216(10) Uani 1 1 d . . .
H3R1 H 0.8515 0.6061 0.3291 0.249 Uiso 1 1 calc R . .
H3R2 H 0.8541 0.6445 0.2457 0.249 Uiso 1 1 calc R . .
H3R3 H 0.9322 0.6110 0.3083 0.249 Uiso 1 1 calc R . .
C4R C 0.7960(15) 0.5419(13) 0.1532(15) 0.182(9) Uani 1 1 d . . .
H4R1 H 0.7711 0.4966 0.1374 0.221 Uiso 1 1 calc R . .
H4R2 H 0.8203 0.5566 0.1114 0.221 Uiso 1 1 calc R . .
H4R3 H 0.7563 0.5758 0.1557 0.221 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N6 177.1(3) . . ?
N1 Co1 N4 82.1(3) . . ?
N6 Co1 N4 99.7(3) . . ?
N1 Co1 N9 101.4(3) . . ?
N6 Co1 N9 81.0(3) . . ?
N4 Co1 N9 92.4(3) . . ?
N1 Co1 N2 80.3(3) . . ?
N6 Co1 N2 98.0(3) . . ?
N4 Co1 N2 162.3(3) . . ?
N9 Co1 N2 89.7(3) . . ?
N1 Co1 N7 96.2(3) . . ?
N6 Co1 N7 81.5(3) . . ?
N4 Co1 N7 89.5(3) . . ?
N9 Co1 N7 162.5(3) . . ?
N2 Co1 N7 93.8(3) . . ?
N10 Zn1 N3 122.1(3) . . ?
N10 Zn1 Cl1 103.0(3) . . ?
N3 Zn1 Cl1 112.2(2) . . ?
N10 Zn1 Cl2 105.9(2) . . ?
N3 Zn1 Cl2 104.8(2) . . ?
Cl1 Zn1 Cl2 108.05(12) . . ?
O1S Zn2 N5 91.1(5) . . ?
O1S Zn2 N8 108.8(4) . . ?
N5 Zn2 N8 127.3(3) . . ?
O1S Zn2 Cl3 110.2(5) . . ?
N5 Zn2 Cl3 109.8(3) . . ?
N8 Zn2 Cl3 107.9(3) . . ?
C5 N1 C1 122.1(8) . . ?
C5 N1 Co1 119.5(6) . . ?
C1 N1 Co1 118.1(6) . . ?
C6 N2 C7 120.3(7) . . ?
C6 N2 Co1 116.1(6) . . ?
C7 N2 Co1 123.5(6) . . ?
C7 N3 C11 117.2(8) . . ?
C7 N3 Zn1 125.8(6) . . ?
C11 N3 Zn1 116.9(7) . . ?
C17 N4 C12 118.1(8) . . ?
C17 N4 Co1 114.7(6) . . ?
C12 N4 Co1 126.9(6) . . ?
C16 N5 C12 118.6(9) . . ?
C16 N5 Zn2 116.1(7) . . ?
C12 N5 Zn2 125.2(6) . . ?
N1 C1 C2 119.1(9) . . ?
N1 C1 C17 112.3(8) . . ?
C2 C1 C17 128.5(9) . . ?
C3 C2 C1 119.7(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.1(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 119.5(9) . . ?
N1 C5 C6 112.8(8) . . ?
C4 C5 C6 127.7(9) . . ?
O1 C6 N2 127.0(8) . . ?
O1 C6 C5 122.1(9) . . ?
N2 C6 C5 110.9(8) . . ?
C8 C7 N3 121.8(9) . . ?
C8 C7 N2 122.5(9) . . ?
N3 C7 N2 115.7(8) . . ?
C7 C8 C9 120.5(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 118.5(10) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 118.9(10) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 N3 123.2(10) . . ?
C10 C11 H11 118.4 . . ?
N3 C11 H11 118.4 . . ?
N5 C12 C13 120.9(9) . . ?
N5 C12 N4 117.4(8) . . ?
C13 C12 N4 121.7(9) . . ?
C12 C13 C14 119.3(10) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.2(11) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 121.0(11) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.6 . . ?
N5 C16 C15 121.8(11) . . ?
N5 C16 H16 119.2 . . ?
C15 C16 H16 119.0 . . ?
O2 C17 N4 126.2(9) . . ?
O2 C17 C1 121.2(9) . . ?
N4 C17 C1 112.6(8) . . ?
C18 N6 C22 122.5(8) . . ?
C18 N6 Co1 119.2(7) . . ?
C22 N6 Co1 118.1(7) . . ?
C23 N7 C24 119.2(8) . . ?
C23 N7 Co1 115.7(7) . . ?
C24 N7 Co1 124.9(6) . . ?
C28 N8 C24 119.4(8) . . ?
C28 N8 Zn2 115.7(7) . . ?
C24 N8 Zn2 124.7(6) . . ?
C34 N9 C29 119.3(8) . . ?
C34 N9 Co1 116.3(6) . . ?
C29 N9 Co1 124.2(6) . . ?
C29 N10 C33 117.9(9) . . ?
C29 N10 Zn1 126.8(7) . . ?
C33 N10 Zn1 115.1(7) . . ?
N6 C18 C19 120.0(10) . . ?
N6 C18 C34 112.5(9) . . ?
C19 C18 C34 127.6(10) . . ?
C18 C19 C20 118.9(10) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 120.9(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 118.5(11) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N6 C22 C21 119.1(10) . . ?
N6 C22 C23 113.3(9) . . ?
C21 C22 C23 127.6(10) . . ?
O3 C23 N7 127.2(10) . . ?
O3 C23 C22 122.0(10) . . ?
N7 C23 C22 110.8(9) . . ?
N8 C24 C25 120.3(9) . . ?
N8 C24 N7 117.1(8) . . ?
C25 C24 N7 122.5(9) . . ?
C26 C25 C24 120.4(10) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.3(10) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.0(11) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.5 . . ?
N8 C28 C27 121.4(10) . . ?
N8 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
N10 C29 C30 120.9(9) . . ?
N10 C29 N9 116.9(8) . . ?
C30 C29 N9 122.0(9) . . ?
C29 C30 C31 121.2(10) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 118.4(10) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 117.7(11) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
N10 C33 C32 123.9(11) . . ?
N10 C33 H33 118.0 . . ?
C32 C33 H33 118.1 . . ?
O4 C34 N9 127.7(10) . . ?
O4 C34 C18 121.3(9) . . ?
N9 C34 C18 111.0(9) . . ?
C1S O1S Zn2 147.2(15) . . ?
C1S N1S C4S 134(2) . . ?
O1S C1S N1S 128(2) . . ?
O1S C1S C2S 112(2) . . ?
C2R N1R C4R 139(3) . . ?
C2R N1R C3R 107(3) . . ?
C4R N1R C3R 115(2) . . ?
C2R C1R H1R1 109.3 . . ?
C2R C1R H1R2 110.0 . . ?
H1R1 C1R H1R2 109.3 . . ?
C2R C1R H1R3 109.00 . . ?
H1R1 C1R H1R3 109.4 . . ?
H1R2 C1R H1R3 109.2 . . ?
N1R C2R O1R 143(4) . . ?
N1R C2R C1R 108(3) . . ?
O1R C2R C1R 109(3) . . ?
N1R C3R H3R1 110.6 . . ?
N1R C3R H3R2 110.0 . . ?
H3R1 C3R H3R2 108.0 . . ?
H3R1 C3R H3R3 109.00 . . ?
H3R2 C3R H3R3 110.0 . . ?
N1R C4R H4R1 109.9 . . ?
N1R C4R H4R2 109.9 . . ?
H4R1 C4R H4R2 109.1 . . ?
N1R C4R H4R3 109.7 . . ?
H4R1 C4R H4R3 109.1 . . ?
H4R2 C4R H4R3 109.1 . . ?
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
Co1 N1 1.867(7) . ?
Co1 N6 1.877(7) . ?
Co1 N4 1.951(7) . ?
Co1 N9 1.955(7) . ?
Co1 N2 1.970(7) . ?
Co1 N7 1.970(7) . ?
Zn1 N10 2.062(8) . ?
Zn1 N3 2.065(8) . ?
Zn1 Cl1 2.243(3) . ?
Zn1 Cl2 2.251(3) . ?
Zn2 O1S 1.946(12) . ?
Zn2 N5 2.017(8) . ?
Zn2 N8 2.040(8) . ?
Zn2 Cl3 2.210(4) . ?
O1 C6 1.221(11) . ?
O2 C17 1.249(11) . ?
N1 C5 1.337(11) . ?
N1 C1 1.349(12) . ?
N2 C6 1.353(12) . ?
N2 C7 1.411(11) . ?
N3 C7 1.347(11) . ?
N3 C11 1.352(12) . ?
N4 C17 1.358(13) . ?
N4 C12 1.389(12) . ?
N5 C16 1.345(13) . ?
N5 C12 1.349(12) . ?
C1 C2 1.384(14) . ?
C1 C17 1.475(14) . ?
C2 C3 1.370(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(13) . ?
C7 C8 1.337(13) . ?
C8 C9 1.375(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.345(15) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.381(14) . ?
C13 C14 1.386(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O3 C23 1.209(12) . ?
O4 C34 1.228(12) . ?
N6 C18 1.323(12) . ?
N6 C22 1.342(12) . ?
N7 C23 1.354(13) . ?
N7 C24 1.396(12) . ?
N8 C28 1.334(14) . ?
N8 C24 1.335(12) . ?
N9 C34 1.347(12) . ?
N9 C29 1.399(12) . ?
N10 C29 1.333(12) . ?
N10 C33 1.339(13) . ?
C18 C19 1.356(14) . ?
C18 C34 1.499(14) . ?
C19 C20 1.373(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.500(15) . ?
C24 C25 1.371(13) . ?
C25 C26 1.337(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.361(15) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.356(14) . ?
C30 C31 1.368(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
O1S C1S 1.06(3) . ?
N1S C3S 1.40(2) . ?
N1S C1S 1.44(3) . ?
N1S C4S 1.48(3) . ?
C1S C2S 1.66(7) . ?
C3S H3S1 0.9601 . ?
C3S H3S2 0.9601 . ?
C3S H3S3 0.9601 . ?
O1T C1T 1.19(4) . ?
N1T C1T 1.03(5) . ?
N1T C4T 1.28(6) . ?
N1T C3T 1.55(7) . ?
C2T H2T1 0.9601 . ?
C2T H2T2 0.9602 . ?
C2T H2T3 0.9601 . ?
C4T H4T1 0.9618 . ?
C4T H4T2 0.9621 . ?
C4T H4T3 0.9500 . ?
O1R C2R 1.19(3) . ?
N1R C2R 1.15(3) . ?
N1R C4R 1.43(3) . ?
N1R C3R 1.51(3) . ?
C1R C2R 1.67(4) . ?
C1R H1R1 0.9617 . ?
C1R H1R2 0.9619 . ?
C1R H1R3 0.9621 . ?
C3R H3R1 0.9600 . ?
C3R H3R2 0.9697 . ?
C3R H3R3 0.9600 . ?
C4R H4R1 0.9634 . ?
C4R H4R2 0.9635 . ?
C4R H4R3 0.9634 . ?
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
N4 Co1 N1 C5 176.4(7) . . . . ?
N9 Co1 N1 C5 -92.7(7) . . . . ?
N2 Co1 N1 C5 -5.0(7) . . . . ?
N7 Co1 N1 C5 87.8(7) . . . . ?
N4 Co1 N1 C1 3.0(7) . . . . ?
N9 Co1 N1 C1 93.8(7) . . . . ?
N2 Co1 N1 C1 -178.4(7) . . . . ?
N7 Co1 N1 C1 -85.6(7) . . . . ?
N1 Co1 N2 C6 6.0(6) . . . . ?
N6 Co1 N2 C6 -171.6(7) . . . . ?
N4 Co1 N2 C6 10.5(14) . . . . ?
N9 Co1 N2 C6 107.6(7) . . . . ?
N7 Co1 N2 C6 -89.6(7) . . . . ?
N1 Co1 N2 C7 -174.6(7) . . . . ?
N6 Co1 N2 C7 7.8(7) . . . . ?
N4 Co1 N2 C7 -170.0(9) . . . . ?
N9 Co1 N2 C7 -73.0(7) . . . . ?
N7 Co1 N2 C7 89.8(7) . . . . ?
N10 Zn1 N3 C7 -39.1(8) . . . . ?
Cl1 Zn1 N3 C7 83.8(7) . . . . ?
Cl2 Zn1 N3 C7 -159.2(7) . . . . ?
N10 Zn1 N3 C11 144.0(7) . . . . ?
Cl1 Zn1 N3 C11 -93.1(7) . . . . ?
Cl2 Zn1 N3 C11 23.9(7) . . . . ?
N1 Co1 N4 C17 -3.5(6) . . . . ?
N6 Co1 N4 C17 174.2(6) . . . . ?
N9 Co1 N4 C17 -104.6(7) . . . . ?
N2 Co1 N4 C17 -8.0(14) . . . . ?
N7 Co1 N4 C17 92.8(7) . . . . ?
N1 Co1 N4 C12 -176.7(8) . . . . ?
N6 Co1 N4 C12 1.0(8) . . . . ?
N9 Co1 N4 C12 82.2(8) . . . . ?
N2 Co1 N4 C12 178.8(9) . . . . ?
N7 Co1 N4 C12 -80.4(8) . . . . ?
O1S Zn2 N5 C16 52.0(9) . . . . ?
N8 Zn2 N5 C16 166.7(8) . . . . ?
Cl3 Zn2 N5 C16 -60.0(9) . . . . ?
O1S Zn2 N5 C12 -125.1(9) . . . . ?
N8 Zn2 N5 C12 -10.4(10) . . . . ?
Cl3 Zn2 N5 C12 123.0(8) . . . . ?
C5 N1 C1 C2 2.0(14) . . . . ?
Co1 N1 C1 C2 175.2(7) . . . . ?
C5 N1 C1 C17 -175.2(8) . . . . ?
Co1 N1 C1 C17 -1.9(10) . . . . ?
N1 C1 C2 C3 -0.2(16) . . . . ?
C17 C1 C2 C3 176.4(11) . . . . ?
C1 C2 C3 C4 -2.1(18) . . . . ?
C2 C3 C4 C5 2.7(17) . . . . ?
C1 N1 C5 C4 -1.4(13) . . . . ?
Co1 N1 C5 C4 -174.6(7) . . . . ?
C1 N1 C5 C6 176.4(8) . . . . ?
Co1 N1 C5 C6 3.2(10) . . . . ?
C3 C4 C5 N1 -1.0(15) . . . . ?
C3 C4 C5 C6 -178.4(10) . . . . ?
C7 N2 C6 O1 -5.8(15) . . . . ?
Co1 N2 C6 O1 173.6(8) . . . . ?
C7 N2 C6 C5 174.8(8) . . . . ?
Co1 N2 C6 C5 -5.8(10) . . . . ?
N1 C5 C6 O1 -177.6(9) . . . . ?
C4 C5 C6 O1 -0.1(16) . . . . ?
N1 C5 C6 N2 1.8(11) . . . . ?
C4 C5 C6 N2 179.4(9) . . . . ?
C11 N3 C7 C8 0.4(13) . . . . ?
Zn1 N3 C7 C8 -176.4(7) . . . . ?
C11 N3 C7 N2 -178.3(8) . . . . ?
Zn1 N3 C7 N2 4.9(11) . . . . ?
C6 N2 C7 C8 99.9(11) . . . . ?
Co1 N2 C7 C8 -79.6(10) . . . . ?
C6 N2 C7 N3 -81.4(10) . . . . ?
Co1 N2 C7 N3 99.1(8) . . . . ?
N3 C7 C8 C9 0.1(15) . . . . ?
N2 C7 C8 C9 178.7(9) . . . . ?
C7 C8 C9 C10 -0.2(15) . . . . ?
C8 C9 C10 C11 -0.2(16) . . . . ?
C9 C10 C11 N3 0.8(16) . . . . ?
C7 N3 C11 C10 -0.9(14) . . . . ?
Zn1 N3 C11 C10 176.2(8) . . . . ?
C16 N5 C12 C13 -5.2(15) . . . . ?
Zn2 N5 C12 C13 171.8(8) . . . . ?
C16 N5 C12 N4 176.1(9) . . . . ?
Zn2 N5 C12 N4 -6.9(12) . . . . ?
C17 N4 C12 N5 -69.6(11) . . . . ?
Co1 N4 C12 N5 103.4(9) . . . . ?
C17 N4 C12 C13 111.7(11) . . . . ?
Co1 N4 C12 C13 -75.2(11) . . . . ?
N5 C12 C13 C14 2.7(16) . . . . ?
N4 C12 C13 C14 -178.7(10) . . . . ?
C12 C13 C14 C15 0.9(18) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C12 N5 C16 C15 4.2(18) . . . . ?
Zn2 N5 C16 C15 -173.0(11) . . . . ?
C14 C15 C16 N5 -1(2) . . . . ?
C12 N4 C17 O2 -4.1(15) . . . . ?
Co1 N4 C17 O2 -178.0(9) . . . . ?
C12 N4 C17 C1 177.2(8) . . . . ?
Co1 N4 C17 C1 3.3(10) . . . . ?
N1 C1 C17 O2 -179.8(9) . . . . ?
C2 C1 C17 O2 3.4(17) . . . . ?
N1 C1 C17 N4 -1.0(12) . . . . ?
C2 C1 C17 N4 -177.8(10) . . . . ?
N4 Co1 N6 C18 91.9(7) . . . . ?
N9 Co1 N6 C18 1.0(7) . . . . ?
N2 Co1 N6 C18 -87.5(7) . . . . ?
N7 Co1 N6 C18 179.9(7) . . . . ?
N4 Co1 N6 C22 -93.4(7) . . . . ?
N9 Co1 N6 C22 175.7(7) . . . . ?
N2 Co1 N6 C22 87.3(7) . . . . ?
N7 Co1 N6 C22 -5.4(7) . . . . ?
N1 Co1 N7 C23 -170.8(7) . . . . ?
N6 Co1 N7 C23 7.3(7) . . . . ?
N4 Co1 N7 C23 107.1(7) . . . . ?
N9 Co1 N7 C23 10.9(14) . . . . ?
N2 Co1 N7 C23 -90.2(7) . . . . ?
N1 Co1 N7 C24 3.7(7) . . . . ?
N6 Co1 N7 C24 -178.2(7) . . . . ?
N4 Co1 N7 C24 -78.3(7) . . . . ?
N9 Co1 N7 C24 -174.5(9) . . . . ?
N2 Co1 N7 C24 84.3(7) . . . . ?
O1S Zn2 N8 C28 -105.9(10) . . . . ?
N5 Zn2 N8 C28 147.6(8) . . . . ?
Cl3 Zn2 N8 C28 13.6(9) . . . . ?
O1S Zn2 N8 C24 69.2(9) . . . . ?
N5 Zn2 N8 C24 -37.3(10) . . . . ?
Cl3 Zn2 N8 C24 -171.3(7) . . . . ?
N1 Co1 N9 C34 177.7(7) . . . . ?
N6 Co1 N9 C34 -0.4(7) . . . . ?
N4 Co1 N9 C34 -99.8(7) . . . . ?
N2 Co1 N9 C34 97.7(7) . . . . ?
N7 Co1 N9 C34 -4.1(14) . . . . ?
N1 Co1 N9 C29 -5.5(8) . . . . ?
N6 Co1 N9 C29 176.4(7) . . . . ?
N4 Co1 N9 C29 77.0(7) . . . . ?
N2 Co1 N9 C29 -85.5(7) . . . . ?
N7 Co1 N9 C29 172.7(9) . . . . ?
N3 Zn1 N10 C29 -19.3(10) . . . . ?
Cl1 Zn1 N10 C29 -146.4(8) . . . . ?
Cl2 Zn1 N10 C29 100.2(8) . . . . ?
N3 Zn1 N10 C33 166.3(8) . . . . ?
Cl1 Zn1 N10 C33 39.2(8) . . . . ?
Cl2 Zn1 N10 C33 -74.2(8) . . . . ?
C22 N6 C18 C19 4.4(14) . . . . ?
Co1 N6 C18 C19 178.9(8) . . . . ?
C22 N6 C18 C34 -175.8(8) . . . . ?
Co1 N6 C18 C34 -1.3(11) . . . . ?
N6 C18 C19 C20 -2.5(17) . . . . ?
C34 C18 C19 C20 177.8(11) . . . . ?
C18 C19 C20 C21 -1.0(19) . . . . ?
C19 C20 C21 C22 2.5(19) . . . . ?
C18 N6 C22 C21 -2.8(14) . . . . ?
Co1 N6 C22 C21 -177.3(8) . . . . ?
C18 N6 C22 C23 177.3(8) . . . . ?
Co1 N6 C22 C23 2.8(10) . . . . ?
C20 C21 C22 N6 -0.7(16) . . . . ?
C20 C21 C22 C23 179.1(11) . . . . ?
C24 N7 C23 O3 -3.1(15) . . . . ?
Co1 N7 C23 O3 171.8(9) . . . . ?
C24 N7 C23 C22 177.7(8) . . . . ?
Co1 N7 C23 C22 -7.4(10) . . . . ?
N6 C22 C23 O3 -176.1(9) . . . . ?
C21 C22 C23 O3 4.1(17) . . . . ?
N6 C22 C23 N7 3.2(12) . . . . ?
C21 C22 C23 N7 -176.7(10) . . . . ?
C28 N8 C24 C25 -2.1(15) . . . . ?
Zn2 N8 C24 C25 -177.0(7) . . . . ?
C28 N8 C24 N7 -179.4(10) . . . . ?
Zn2 N8 C24 N7 5.7(12) . . . . ?
C23 N7 C24 N8 -87.9(11) . . . . ?
Co1 N7 C24 N8 97.7(9) . . . . ?
C23 N7 C24 C25 94.9(11) . . . . ?
Co1 N7 C24 C25 -79.5(11) . . . . ?
N8 C24 C25 C26 1.7(15) . . . . ?
N7 C24 C25 C26 178.8(10) . . . . ?
C24 C25 C26 C27 -2.2(18) . . . . ?
C25 C26 C27 C28 3.1(19) . . . . ?
C24 N8 C28 C27 3.1(18) . . . . ?
Zn2 N8 C28 C27 178.4(10) . . . . ?
C26 C27 C28 N8 -4(2) . . . . ?
C33 N10 C29 C30 -3.2(15) . . . . ?
Zn1 N10 C29 C30 -177.5(8) . . . . ?
C33 N10 C29 N9 -178.0(9) . . . . ?
Zn1 N10 C29 N9 7.7(12) . . . . ?
C34 N9 C29 N10 -87.8(11) . . . . ?
Co1 N9 C29 N10 95.5(9) . . . . ?
C34 N9 C29 C30 97.4(12) . . . . ?
Co1 N9 C29 C30 -79.3(11) . . . . ?
N10 C29 C30 C31 2.4(17) . . . . ?
N9 C29 C30 C31 176.9(10) . . . . ?
C29 C30 C31 C32 -0.2(18) . . . . ?
C30 C31 C32 C33 -1.1(19) . . . . ?
C29 N10 C33 C32 2.0(18) . . . . ?
Zn1 N10 C33 C32 176.9(11) . . . . ?
C31 C32 C33 N10 0(2) . . . . ?
C29 N9 C34 O4 1.6(16) . . . . ?
Co1 N9 C34 O4 178.5(9) . . . . ?
C29 N9 C34 C18 -177.1(8) . . . . ?
Co1 N9 C34 C18 -0.2(10) . . . . ?
N6 C18 C34 O4 -177.9(9) . . . . ?
C19 C18 C34 O4 1.9(17) . . . . ?
N6 C18 C34 N9 0.9(12) . . . . ?
C19 C18 C34 N9 -179.3(10) . . . . ?
N5 Zn2 O1S C1S 164(4) . . . . ?
N8 Zn2 O1S C1S 33(4) . . . . ?
Cl3 Zn2 O1S C1S -85(4) . . . . ?
Zn2 O1S C1S N1S -168(2) . . . . ?
Zn2 O1S C1S C2S 25(5) . . . . ?
C3S N1S C1S O1S 1(5) . . . . ?
C3S N1S C1S C2S 173(3) . . . . ?
C4T N1T C1T O1T 173(5) . . . . ?
C4T N1T C1T C2T -6(6) . . . . ?
