#------------------------------------------------------------------------------
#$Date: 2017-07-01 08:05:52 +0300 (Sat, 01 Jul 2017) $
#$Revision: 198308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/86/7228615.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_7228615
loop_
_publ_author_name
'Li, Jie'
'Zhang, Yao'
'Yang, Mingyan'
'Ma, Haixia'
_publ_section_title
;
 Two novel Co(ii) and Ni(ii) complexes of tebuconazole with enhanced
 antifungal activities
;
_journal_issue                   53
_journal_name_full               'RSC Adv.'
_journal_page_first              33364
_journal_paper_doi               10.1039/C7RA03629A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C68 H104 Cl6 Co N12 O8'
_chemical_formula_weight         1489.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-04 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.275(6)
_cell_angle_beta                 95.615(6)
_cell_angle_gamma                101.926(6)
_cell_formula_units_Z            1
_cell_length_a                   9.427(3)
_cell_length_b                   14.221(5)
_cell_length_c                   15.414(5)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.39
_cell_volume                     2008.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω 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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9940
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1199P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                3305
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra03629a1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co Co 0.5000 0.0000 0.5000 0.0483(3) Uani 1 2 d S
Cl2 Cl 0.7194(3) -0.30538(15) 0.95004(16) 0.1084(7) Uani 1 1 d .
Cl1 Cl 0.4164(4) 0.54796(19) 0.80053(15) 0.1507(12) Uani 1 1 d .
Cl3 Cl 0.23869(15) -0.09678(11) 0.49256(9) 0.0626(4) Uani 1 1 d .
O1 O -0.0086(4) 0.1324(3) 0.3587(2) 0.0598(10) Uani 1 1 d .
H1 H -0.0623 0.1363 0.3969 0.090 Uiso 1 1 calc R
N1 N 0.4314(5) 0.1091(3) 0.4232(3) 0.0526(12) Uani 1 1 d .
N5 N 0.5013(5) 0.1758(4) 0.7324(3) 0.0599(13) Uani 1 1 d .
O2 O 0.8045(5) 0.2784(3) 0.7649(3) 0.0701(12) Uani 1 1 d .
H2 H 0.8418 0.2326 0.7539 0.105 Uiso 1 1 calc R
N4 N 0.4699(5) 0.0757(3) 0.6173(3) 0.0557(12) Uani 1 1 d .
N2 N 0.2999(5) 0.1850(3) 0.3387(3) 0.0548(12) Uani 1 1 d .
N3 N 0.4192(5) 0.2542(4) 0.3716(3) 0.0679(14) Uani 1 1 d .
C16 C -0.1110(8) 0.1919(5) 0.1881(4) 0.081(2) Uani 1 1 d .
H16A H -0.0324 0.1965 0.1523 0.121 Uiso 1 1 calc R
H16B H -0.1941 0.2073 0.1551 0.121 Uiso 1 1 calc R
H16C H -0.1364 0.1276 0.2068 0.121 Uiso 1 1 calc R
C13 C -0.0631(6) 0.2633(4) 0.2688(4) 0.0581(15) Uani 1 1 d .
C28 C 0.5781(8) -0.0691(5) 0.8826(4) 0.0733(18) Uani 1 1 d .
H28 H 0.5091 -0.0539 0.8412 0.088 Uiso 1 1 calc R
C4 C 0.0524(6) 0.2275(4) 0.3333(3) 0.0497(14) Uani 1 1 d .
C1 C 0.3093(6) 0.1005(4) 0.3697(3) 0.0545(14) Uani 1 1 d .
H1A H 0.2404 0.0435 0.3561 0.065 Uiso 1 1 calc R
C6 C 0.1568(7) 0.2568(5) 0.4996(4) 0.0750(19) Uani 1 1 d .
H6A H 0.2299 0.2199 0.4891 0.090 Uiso 1 1 calc R
H6B H 0.0733 0.2130 0.5178 0.090 Uiso 1 1 calc R
C21 C 0.7319(7) 0.1569(4) 0.8646(4) 0.0638(16) Uani 1 1 d .
H21A H 0.7086 0.1134 0.8127 0.077 Uiso 1 1 calc R
H21B H 0.8345 0.1617 0.8836 0.077 Uiso 1 1 calc R
C3 C 0.1800(7) 0.2108(5) 0.2840(4) 0.0617(16) Uani 1 1 d .
H3A H 0.1432 0.1598 0.2387 0.074 Uiso 1 1 calc R
H3B H 0.2177 0.2689 0.2555 0.074 Uiso 1 1 calc R
C20 C 0.7153(6) 0.2567(4) 0.8361(4) 0.0585(15) Uani 1 1 d .
C14 C -0.0001(8) 0.3644(5) 0.2386(4) 0.085(2) Uani 1 1 d .
H14A H 0.0785 0.3610 0.2043 0.127 Uiso 1 1 calc R
H14B H 0.0354 0.4081 0.2888 0.127 Uiso 1 1 calc R
H14C H -0.0752 0.3870 0.2041 0.127 Uiso 1 1 calc R
C7 C 0.2192(7) 0.3336(5) 0.5739(4) 0.0677(17) Uani 1 1 d .
C19 C 0.5575(7) 0.2555(4) 0.7984(4) 0.0659(17) Uani 1 1 d .
H19A H 0.4955 0.2495 0.8455 0.079 Uiso 1 1 calc R
H19B H 0.5539 0.3160 0.7723 0.079 Uiso 1 1 calc R
C2 C 0.4940(7) 0.2030(5) 0.4215(4) 0.0676(17) Uani 1 1 d .
H2A H 0.5834 0.2302 0.4530 0.081 Uiso 1 1 calc R
C17 C 0.5393(7) 0.1594(4) 0.6543(4) 0.0605(16) Uani 1 1 d .
H17 H 0.6081 0.2024 0.6282 0.073 Uiso 1 1 calc R
N6 N 0.4005(6) 0.0976(4) 0.7519(3) 0.0824(17) Uani 1 1 d .
C31 C 0.9233(9) 0.3383(6) 0.9510(5) 0.103(3) Uani 1 1 d .
H31A H 0.9153 0.2816 0.9836 0.155 Uiso 1 1 calc R
H31B H 0.9627 0.3942 0.9896 0.155 Uiso 1 1 calc R
H31C H 0.9866 0.3348 0.9064 0.155 Uiso 1 1 calc R
C18 C 0.3847(7) 0.0415(5) 0.6809(4) 0.0750(19) Uani 1 1 d .
H18 H 0.3197 -0.0178 0.6740 0.090 Uiso 1 1 calc R
C27 C 0.5940(7) -0.1642(5) 0.8855(4) 0.0734(18) Uani 1 1 d .
H27 H 0.5359 -0.2120 0.8469 0.088 Uiso 1 1 calc R
C22 C 0.6460(8) 0.1072(5) 0.9358(4) 0.0754(19) Uani 1 1 d .
H22A H 0.6809 0.1419 0.9918 0.090 Uiso 1 1 calc R
H22B H 0.5435 0.1082 0.9229 0.090 Uiso 1 1 calc R
C23 C 0.6634(7) 0.0044(4) 0.9405(4) 0.0651(17) Uani 1 1 d .
C30 C 0.6651(9) 0.3448(5) 0.9791(5) 0.101(3) Uani 1 1 d .
H30A H 0.5786 0.3641 0.9547 0.151 Uiso 1 1 calc R
H30B H 0.7118 0.3890 1.0271 0.151 Uiso 1 1 calc R
H30C H 0.6393 0.2812 0.9994 0.151 Uiso 1 1 calc R
C29 C 0.7706(7) 0.3450(4) 0.9083(4) 0.0683(17) Uani 1 1 d .
C15 C -0.2010(7) 0.2668(5) 0.3138(4) 0.079(2) Uani 1 1 d .
H15A H -0.2714 0.2873 0.2737 0.119 Uiso 1 1 calc R
H15B H -0.1759 0.3114 0.3640 0.119 Uiso 1 1 calc R
H15C H -0.2416 0.2039 0.3317 0.119 Uiso 1 1 calc R
C24 C 0.7633(10) -0.0228(6) 1.0007(5) 0.101(3) Uani 1 1 d .
H24 H 0.8201 0.0241 1.0407 0.121 Uiso 1 1 calc R
C12 C 0.3560(9) 0.3915(6) 0.5744(5) 0.104(3) Uani 1 1 d .
H12 H 0.4093 0.3864 0.5274 0.125 Uiso 1 1 calc R
C26 C 0.6970(8) -0.1865(5) 0.9463(5) 0.0756(19) Uani 1 1 d .
C5 C 0.1095(7) 0.2986(4) 0.4139(3) 0.0607(15) Uani 1 1 d .
H5A H 0.1921 0.3456 0.3987 0.073 Uiso 1 1 calc R
H5B H 0.0337 0.3330 0.4248 0.073 Uiso 1 1 calc R
C25 C 0.7832(9) -0.1169(6) 1.0046(5) 0.102(3) Uani 1 1 d .
H25 H 0.8528 -0.1324 1.0454 0.122 Uiso 1 1 calc R
C10 C 0.3390(12) 0.4689(7) 0.7111(5) 0.098(3) Uani 1 1 d .
C32 C 0.7869(10) 0.4411(5) 0.8644(5) 0.102(3) Uani 1 1 d .
H32A H 0.8580 0.4443 0.8234 0.153 Uiso 1 1 calc R
H32B H 0.8182 0.4934 0.9080 0.153 Uiso 1 1 calc R
H32C H 0.6948 0.4458 0.8342 0.153 Uiso 1 1 calc R
C9 C 0.2033(14) 0.4142(7) 0.7116(5) 0.117(3) Uani 1 1 d .
H9 H 0.1507 0.4211 0.7586 0.141 Uiso 1 1 calc R
C8 C 0.1428(9) 0.3487(6) 0.6438(5) 0.103(3) Uani 1 1 d .
H8 H 0.0481 0.3135 0.6446 0.123 Uiso 1 1 calc R
C11 C 0.4157(10) 0.4577(6) 0.6445(6) 0.110(3) Uani 1 1 d .
H11 H 0.5098 0.4943 0.6448 0.132 Uiso 1 1 calc R
O3 O -0.0881(6) 0.1293(4) 0.6985(3) 0.0982(16) Uani 1 1 d .
H3C H -0.1079 0.1268 0.6454 0.147 Uiso 1 1 calc R
C33 C 0.0482(11) 0.1053(7) 0.7184(7) 0.145(4) Uani 1 1 d .
H33A H 0.0617 0.0586 0.6750 0.217 Uiso 1 1 calc R
H33B H 0.0522 0.0789 0.7747 0.217 Uiso 1 1 calc R
H33C H 0.1240 0.1621 0.7190 0.217 Uiso 1 1 calc R
O4 O 0.7343(12) 0.3779(9) 0.6152(7) 0.267(5) Uani 1 1 d DU
H4 H 0.7791 0.3990 0.6626 0.400 Uiso 1 1 d R
C34 C 0.8145(17) 0.4200(11) 0.5497(9) 0.232(7) Uani 1 1 d DU
H34A H 0.8245 0.3707 0.5077 0.348 Uiso 1 1 calc R
H34B H 0.9094 0.4534 0.5752 0.348 Uiso 1 1 calc R
H34C H 0.7646 0.4646 0.5212 0.348 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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Co N4 180.000(1) 2_656 .
N4 Co N1 89.62(17) 2_656 .
N4 Co N1 90.38(17) . .
N4 Co N1 90.38(17) 2_656 2_656
N4 Co N1 89.62(17) . 2_656
N1 Co N1 180.000(1) . 2_656
N4 Co Cl3 90.15(13) 2_656 .
N4 Co Cl3 89.85(13) . .
N1 Co Cl3 91.57(12) . .
N1 Co Cl3 88.43(12) 2_656 .
N4 Co Cl3 89.85(13) 2_656 2_656
N4 Co Cl3 90.15(13) . 2_656
N1 Co Cl3 88.43(12) . 2_656
N1 Co Cl3 91.57(12) 2_656 2_656
Cl3 Co Cl3 180.0 . 2_656
C4 O1 H1 109.5 . .
C1 N1 C2 102.9(5) . .
C1 N1 Co 127.5(4) . .
C2 N1 Co 129.5(4) . .
C17 N5 N6 108.7(5) . .
C17 N5 C19 131.0(5) . .
N6 N5 C19 120.0(5) . .
C20 O2 H2 109.5 . .
C17 N4 C18 100.8(5) . .
C17 N4 Co 131.0(4) . .
C18 N4 Co 127.7(4) . .
C1 N2 N3 110.3(5) . .
C1 N2 C3 128.9(5) . .
N3 N2 C3 120.6(5) . .
C2 N3 N2 101.3(5) . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C13 C16 106.9(5) . .
C15 C13 C14 109.1(5) . .
C16 C13 C14 109.3(5) . .
C15 C13 C4 110.0(4) . .
C16 C13 C4 110.2(5) . .
C14 C13 C4 111.2(5) . .
C27 C28 C23 121.8(6) . .
C27 C28 H28 119.1 . .
C23 C28 H28 119.1 . .
O1 C4 C3 102.7(4) . .
O1 C4 C5 111.5(4) . .
C3 C4 C5 110.3(5) . .
O1 C4 C13 109.8(4) . .
C3 C4 C13 109.6(4) . .
C5 C4 C13 112.5(4) . .
N2 C1 N1 110.2(5) . .
N2 C1 H1A 124.9 . .
N1 C1 H1A 124.9 . .
C5 C6 C7 113.6(5) . .
C5 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C22 C21 C20 121.6(5) . .
C22 C21 H21A 106.9 . .
C20 C21 H21A 106.9 . .
C22 C21 H21B 106.9 . .
C20 C21 H21B 106.9 . .
H21A C21 H21B 106.7 . .
N2 C3 C4 114.6(4) . .
N2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
N2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
O2 C20 C21 106.6(5) . .
O2 C20 C19 106.3(5) . .
C21 C20 C19 111.3(5) . .
O2 C20 C29 106.0(4) . .
C21 C20 C29 116.3(5) . .
C19 C20 C29 109.7(5) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C7 C8 116.4(7) . .
C12 C7 C6 121.1(6) . .
C8 C7 C6 122.5(6) . .
N5 C19 C20 111.9(5) . .
N5 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
N5 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
N3 C2 N1 115.4(5) . .
N3 C2 H2A 122.3 . .
N1 C2 H2A 122.3 . .
N4 C17 N5 112.8(5) . .
N4 C17 H17 123.6 . .
N5 C17 H17 123.6 . .
C18 N6 N5 102.1(5) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N6 C18 N4 115.7(6) . .
N6 C18 H18 122.2 . .
N4 C18 H18 122.2 . .
C26 C27 C28 119.0(6) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C23 C22 C21 110.6(5) . .
C23 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C24 C23 C28 116.4(6) . .
C24 C23 C22 122.5(6) . .
C28 C23 C22 121.1(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C29 C30 108.6(6) . .
C32 C29 C31 107.4(6) . .
C30 C29 C31 110.0(6) . .
C32 C29 C20 110.0(5) . .
C30 C29 C20 112.4(5) . .
C31 C29 C20 108.3(5) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C23 C24 C25 123.2(7) . .
C23 C24 H24 118.4 . .
C25 C24 H24 118.4 . .
C7 C12 C11 120.9(8) . .
C7 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C27 C26 C25 121.4(7) . .
C27 C26 Cl2 119.5(6) . .
C25 C26 Cl2 119.1(6) . .
C6 C5 C4 117.8(5) . .
C6 C5 H5A 107.9 . .
C4 C5 H5A 107.9 . .
C6 C5 H5B 107.9 . .
C4 C5 H5B 107.9 . .
H5A C5 H5B 107.2 . .
C26 C25 C24 118.2(7) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C11 C10 C9 119.7(8) . .
C11 C10 Cl1 120.5(9) . .
C9 C10 Cl1 119.7(8) . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C10 C9 C8 120.7(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C8 C7 121.6(8) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C10 C11 C12 120.6(8) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C33 O3 H3C 109.5 . .
O3 C33 H33A 109.5 . .
O3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C34 O4 H4 108.1 . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N4 2.141(5) 2_656
Co N4 2.141(5) .
Co N1 2.153(4) .
Co N1 2.153(4) 2_656
Co Cl3 2.5508(16) .
Co Cl3 2.5508(16) 2_656
Cl2 C26 1.750(7) .
Cl1 C10 1.742(9) .
O1 C4 1.441(6) .
O1 H1 0.8200 .
N1 C1 1.329(6) .
N1 C2 1.347(7) .
N5 C17 1.315(7) .
N5 N6 1.369(7) .
N5 C19 1.468(7) .
O2 C20 1.452(6) .
O2 H2 0.8200 .
N4 C17 1.312(7) .
N4 C18 1.368(7) .
N2 C1 1.328(7) .
N2 N3 1.372(6) .
N2 C3 1.460(7) .
N3 C2 1.330(7) .
C16 C13 1.542(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C13 C15 1.541(8) .
C13 C14 1.547(8) .
C13 C4 1.579(7) .
C28 C27 1.394(9) .
C28 C23 1.406(9) .
C28 H28 0.9300 .
C4 C3 1.537(7) .
C4 C5 1.549(7) .
C1 H1A 0.9300 .
C6 C5 1.533(7) .
C6 C7 1.534(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C21 C22 1.535(8) .
C21 C20 1.537(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C20 C19 1.539(8) .
C20 C29 1.611(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C7 C12 1.378(10) .
C7 C8 1.386(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C2 H2A 0.9300 .
C17 H17 0.9300 .
N6 C18 1.305(7) .
C31 C29 1.546(10) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C18 H18 0.9300 .
C27 C26 1.377(9) .
C27 H27 0.9300 .
C22 C23 1.507(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.381(9) .
C30 C29 1.546(9) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C29 C32 1.535(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C24 C25 1.393(10) .
C24 H24 0.9300 .
C12 C11 1.398(10) .
C12 H12 0.9300 .
C26 C25 1.379(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C25 H25 0.9300 .
C10 C11 1.335(11) .
C10 C9 1.354(12) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C9 C8 1.368(11) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C11 H11 0.9300 .
O3 C33 1.405(9) .
O3 H3C 0.8200 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O4 C34 1.3997(11) .
O4 H4 0.8201 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3C Cl3 0.82 2.33 3.115(5) 161.2 2_556
O1 H1 Cl3 0.82 2.50 3.290(4) 163.5 2_556
O2 H2 O3 0.82 1.93 2.735(7) 165.7 1_655
O4 H4 O2 0.82 2.41 2.848(10) 114.7 .
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
N4 Co N1 C1 69.0(5) 2_656
N4 Co N1 C1 -111.0(5) .
N1 Co N1 C1 -101(100) 2_656
Cl3 Co N1 C1 -21.2(4) .
Cl3 Co N1 C1 158.8(4) 2_656
N4 Co N1 C2 -116.2(5) 2_656
N4 Co N1 C2 63.8(5) .
N1 Co N1 C2 74(100) 2_656
Cl3 Co N1 C2 153.7(5) .
Cl3 Co N1 C2 -26.3(5) 2_656
N4 Co N4 C17 124(100) 2_656
N1 Co N4 C17 -66.8(5) .
N1 Co N4 C17 113.2(5) 2_656
Cl3 Co N4 C17 -158.4(5) .
Cl3 Co N4 C17 21.6(5) 2_656
N4 Co N4 C18 -45(100) 2_656
N1 Co N4 C18 124.0(5) .
N1 Co N4 C18 -56.0(5) 2_656
Cl3 Co N4 C18 32.4(5) .
Cl3 Co N4 C18 -147.6(5) 2_656
C1 N2 N3 C2 0.4(6) .
C3 N2 N3 C2 175.5(5) .
C15 C13 C4 O1 60.1(6) .
C16 C13 C4 O1 -57.5(6) .
C14 C13 C4 O1 -178.9(5) .
C15 C13 C4 C3 172.2(5) .
C16 C13 C4 C3 54.6(6) .
C14 C13 C4 C3 -66.8(6) .
C15 C13 C4 C5 -64.7(6) .
C16 C13 C4 C5 177.6(5) .
C14 C13 C4 C5 56.3(6) .
N3 N2 C1 N1 0.0(6) .
C3 N2 C1 N1 -174.5(5) .
C2 N1 C1 N2 -0.5(6) .
Co N1 C1 N2 175.5(3) .
C1 N2 C3 C4 78.6(7) .
N3 N2 C3 C4 -95.4(6) .
O1 C4 C3 N2 -68.1(6) .
C5 C4 C3 N2 50.8(6) .
C13 C4 C3 N2 175.2(5) .
C22 C21 C20 O2 -176.5(5) .
C22 C21 C20 C19 -61.0(7) .
C22 C21 C20 C29 65.6(7) .
C5 C6 C7 C12 -73.5(8) .
C5 C6 C7 C8 106.5(7) .
C17 N5 C19 C20 -66.8(8) .
N6 N5 C19 C20 106.6(6) .
O2 C20 C19 N5 66.2(6) .
C21 C20 C19 N5 -49.5(6) .
C29 C20 C19 N5 -179.6(5) .
N2 N3 C2 N1 -0.7(7) .
C1 N1 C2 N3 0.8(7) .
Co N1 C2 N3 -175.0(4) .
C18 N4 C17 N5 -0.2(7) .
Co N4 C17 N5 -171.5(4) .
N6 N5 C17 N4 1.2(7) .
C19 N5 C17 N4 175.2(5) .
C17 N5 N6 C18 -1.6(7) .
C19 N5 N6 C18 -176.4(5) .
N5 N6 C18 N4 1.6(8) .
C17 N4 C18 N6 -0.9(7) .
Co N4 C18 N6 170.8(5) .
C23 C28 C27 C26 -0.5(10) .
C20 C21 C22 C23 170.6(6) .
C27 C28 C23 C24 -0.3(10) .
C27 C28 C23 C22 179.3(6) .
C21 C22 C23 C24 97.4(8) .
C21 C22 C23 C28 -82.1(7) .
O2 C20 C29 C32 46.1(7) .
C21 C20 C29 C32 164.3(5) .
C19 C20 C29 C32 -68.3(7) .
O2 C20 C29 C30 167.3(5) .
C21 C20 C29 C30 -74.5(7) .
C19 C20 C29 C30 52.9(7) .
O2 C20 C29 C31 -71.0(6) .
C21 C20 C29 C31 47.2(7) .
C19 C20 C29 C31 174.6(5) .
C28 C23 C24 C25 1.2(12) .
C22 C23 C24 C25 -178.4(7) .
C8 C7 C12 C11 3.4(12) .
C6 C7 C12 C11 -176.5(7) .
C28 C27 C26 C25 0.6(11) .
C28 C27 C26 Cl2 -179.4(5) .
C7 C6 C5 C4 176.9(5) .
O1 C4 C5 C6 26.2(7) .
C3 C4 C5 C6 -87.2(6) .
C13 C4 C5 C6 150.1(5) .
C27 C26 C25 C24 0.2(12) .
Cl2 C26 C25 C24 -179.8(6) .
C23 C24 C25 C26 -1.2(13) .
C11 C10 C9 C8 -1.3(15) .
Cl1 C10 C9 C8 -177.2(7) .
C10 C9 C8 C7 2.3(14) .
C12 C7 C8 C9 -3.3(12) .
C6 C7 C8 C9 176.6(7) .
C9 C10 C11 C12 1.4(14) .
Cl1 C10 C11 C12 177.4(7) .
C7 C12 C11 C10 -2.6(13) .
