#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179564 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503383.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_4503383
loop_
_publ_author_name
'Qi, Yan'
'Luo, Feng'
'Batten, Stuart R.'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
;
 Syntheses and Crystal Structures of a Series of Novel Helical
 Coordination Polymers Constructed from Flexible Bis(imidazole) Ligands
 and Metal Salts
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2806
_journal_paper_doi               10.1021/cg701061q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C26 H28 Co N4 O6'
_chemical_formula_weight         551.45
_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                 132.003(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.399(4)
_cell_length_b                   15.088(3)
_cell_length_c                   24.678(8)
_cell_measurement_reflns_used    29552
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.08
_cell_volume                     5091(3)
_computing_cell_refinement       'RAXIS-RAPID Auto'
_computing_data_collection       'RAXIS-RAPID Auto'
_computing_data_reduction        'RAXIS-RAPID Auto'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48558
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0537
_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)+(0.0356P)²+3.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                7085
_reflns_number_total             11594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701061q-file004.cif
_cod_data_source_block           shelxl
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5091(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503383
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
Co1 Co 0.34304(3) 0.12735(3) 0.28176(2) 0.02812(11) Uani 1 1 d .
O1 O 0.48361(18) 0.09741(14) 0.37311(13) 0.0381(6) Uani 1 1 d .
O2 O 0.47700(18) 0.20367(15) 0.30938(13) 0.0417(6) Uani 1 1 d .
O3 O 0.9372(2) 0.1405(2) 0.55091(15) 0.0592(7) Uani 1 1 d .
O4 O 0.3249(2) 0.07724(16) 0.19663(14) 0.0468(7) Uani 1 1 d .
O5 O 0.1862(2) 0.13106(17) 0.15766(14) 0.0581(8) Uani 1 1 d .
O6 O 0.0346(2) -0.0486(2) -0.13360(14) 0.0641(9) Uani 1 1 d .
N1 N 0.2868(2) 0.03032(16) 0.30353(14) 0.0289(6) Uani 1 1 d .
N2 N 0.1913(2) -0.07423(16) 0.28814(15) 0.0335(6) Uani 1 1 d .
N3 N 0.2928(2) 0.24052(16) 0.29255(15) 0.0322(6) Uani 1 1 d .
N4 N -0.1861(2) -0.16296(18) 0.23051(17) 0.0395(7) Uani 1 1 d .
C1 C 0.5246(3) 0.14942(19) 0.36112(18) 0.0323(8) Uani 1 1 d .
C2 C 0.6340(3) 0.1453(2) 0.40984(17) 0.0319(7) Uani 1 1 d .
C3 C 0.6822(3) 0.2022(2) 0.3993(2) 0.0438(9) Uani 1 1 d .
H3 H 0.6460 0.2409 0.3599 0.053 Uiso 1 1 calc R
C4 C 0.7827(3) 0.2031(3) 0.4456(2) 0.0474(9) Uani 1 1 d .
H4 H 0.8134 0.2434 0.4381 0.057 Uiso 1 1 calc R
C5 C 0.8380(3) 0.1444(2) 0.50325(19) 0.0420(9) Uani 1 1 d .
C6 C 0.7906(3) 0.0847(2) 0.51369(19) 0.0424(9) Uani 1 1 d .
H6 H 0.8267 0.0438 0.5516 0.051 Uiso 1 1 calc R
C7 C 0.6900(3) 0.0863(2) 0.46775(18) 0.0355(8) Uani 1 1 d .
H7 H 0.6591 0.0470 0.4757 0.043 Uiso 1 1 calc R
C8 C 0.9865(3) 0.2071(3) 0.5446(2) 0.0685(13) Uani 1 1 d .
H8A H 0.9689 0.2646 0.5493 0.103 Uiso 1 1 calc R
H8B H 0.9678 0.2023 0.4979 0.103 Uiso 1 1 calc R
H8C H 1.0559 0.1991 0.5825 0.103 Uiso 1 1 calc R
C9 C 0.2341(3) 0.0928(2) 0.1456(2) 0.0411(9) Uani 1 1 d .
C10 C 0.1835(3) 0.0596(2) 0.07076(18) 0.0374(8) Uani 1 1 d .
C11 C 0.0858(3) 0.0732(3) 0.0146(2) 0.0494(10) Uani 1 1 d .
H11 H 0.0512 0.1070 0.0224 0.059 Uiso 1 1 calc R
C12 C 0.0374(3) 0.0377(3) -0.0536(2) 0.0559(11) Uani 1 1 d .
H12 H -0.0292 0.0479 -0.0915 0.067 Uiso 1 1 calc R
C13 C 0.0890(3) -0.0134(3) -0.06515(19) 0.0476(10) Uani 1 1 d .
C14 C 0.1872(3) -0.0257(3) -0.0099(2) 0.0549(11) Uani 1 1 d .
H14 H 0.2222 -0.0582 -0.0179 0.066 Uiso 1 1 calc R
C15 C 0.2348(3) 0.0106(3) 0.05846(19) 0.0488(10) Uani 1 1 d .
H15 H 0.3017 0.0019 0.0962 0.059 Uiso 1 1 calc R
C16 C 0.0846(3) -0.1036(3) -0.1468(2) 0.0717(14) Uani 1 1 d .
H16A H 0.1163 -0.1513 -0.1122 0.107 Uiso 1 1 calc R
H16B H 0.1326 -0.0690 -0.1417 0.107 Uiso 1 1 calc R
H16C H 0.0385 -0.1273 -0.1953 0.107 Uiso 1 1 calc R
C17 C 0.1982(3) -0.0029(2) 0.25911(19) 0.0347(8) Uani 1 1 d .
H17 H 0.1465 0.0199 0.2132 0.042 Uiso 1 1 calc R
C18 C 0.3397(3) -0.0215(2) 0.36528(18) 0.0315(7) Uani 1 1 d .
H18 H 0.4053 -0.0136 0.4067 0.038 Uiso 1 1 calc R
C19 C 0.2812(3) -0.0856(2) 0.35612(19) 0.0356(8) Uani 1 1 d .
H19 H 0.2987 -0.1292 0.3897 0.043 Uiso 1 1 calc R
C20 C 0.1033(3) -0.1275(2) 0.2534(2) 0.0402(8) Uani 1 1 d .
H20A H 0.1216 -0.1894 0.2656 0.048 Uiso 1 1 calc R
H20B H 0.0600 -0.1216 0.2008 0.048 Uiso 1 1 calc R
C21 C 0.0500(3) -0.0999(2) 0.2770(2) 0.0412(9) Uani 1 1 d .
H21A H 0.0370 -0.0367 0.2687 0.049 Uiso 1 1 calc R
H21B H 0.0917 -0.1103 0.3290 0.049 Uiso 1 1 calc R
C22 C -0.0456(3) -0.1482(2) 0.2376(2) 0.0391(8) Uani 1 1 d .
H22A H -0.0891 -0.1363 0.1858 0.047 Uiso 1 1 calc R
H22B H -0.0337 -0.2115 0.2449 0.047 Uiso 1 1 calc R
C23 C -0.0930(3) -0.1185(3) 0.2660(2) 0.0504(10) Uani 1 1 d .
H23A H -0.0485 -0.1298 0.3180 0.060 Uiso 1 1 calc R
H23B H -0.1041 -0.0550 0.2587 0.060 Uiso 1 1 calc R
C24 C 0.1993(3) 0.2600(2) 0.25075(19) 0.0367(8) Uani 1 1 d .
H24 H 0.1487 0.2244 0.2128 0.044 Uiso 1 1 calc R
C25 C 0.3404(3) 0.3093(2) 0.3394(2) 0.0617(12) Uani 1 1 d .
H25 H 0.4079 0.3150 0.3759 0.074 Uiso 1 1 calc R
C26 C -0.2743(3) -0.1318(3) 0.1752(3) 0.0730(15) Uani 1 1 d .
H26 H -0.2881 -0.0787 0.1507 0.088 Uiso 1 1 calc R
Co2 Co 0.18186(3) 0.63413(3) 0.23175(2) 0.02989(11) Uani 1 1 d .
O7 O 0.05169(17) 0.63080(15) 0.20441(12) 0.0375(5) Uani 1 1 d .
O8 O 0.03304(19) 0.68664(15) 0.11351(14) 0.0443(6) Uani 1 1 d .
O9 O 0.2595(2) 0.70886(15) 0.36457(14) 0.0490(7) Uani 1 1 d .
O10 O 0.28098(18) 0.58250(13) 0.33267(12) 0.0355(5) Uani 1 1 d .
O11 O -0.4028(2) 0.72840(18) -0.01818(14) 0.0550(7) Uani 1 1 d .
O12 O 0.49227(19) 0.50741(15) 0.66439(12) 0.0440(6) Uani 1 1 d .
N5 N 0.1886(2) 0.53749(17) 0.17731(14) 0.0321(6) Uani 1 1 d .
N6 N 0.2526(2) 0.42926(17) 0.16038(16) 0.0364(7) Uani 1 1 d .
N7 N 0.2466(2) 0.74349(16) 0.23250(15) 0.0339(7) Uani 1 1 d .
N8 N 0.6395(2) 0.33905(18) 0.23396(18) 0.0404(7) Uani 1 1 d .
C27 C -0.0026(3) 0.6648(2) 0.14053(19) 0.0328(8) Uani 1 1 d .
C28 C -0.1080(3) 0.67932(19) 0.09950(17) 0.0294(7) Uani 1 1 d .
C29 C -0.1532(3) 0.6414(2) 0.12162(18) 0.0344(8) Uani 1 1 d .
H29 H -0.1168 0.6056 0.1629 0.041 Uiso 1 1 calc R
C30 C -0.2513(3) 0.6554(2) 0.08373(19) 0.0396(8) Uani 1 1 d .
H30 H -0.2802 0.6285 0.0992 0.048 Uiso 1 1 calc R
C31 C -0.3062(3) 0.7096(2) 0.02280(19) 0.0386(8) Uani 1 1 d .
C32 C -0.2606(3) 0.7492(2) 0.0012(2) 0.0487(10) Uani 1 1 d .
H32 H -0.2963 0.7868 -0.0390 0.058 Uiso 1 1 calc R
C33 C -0.1640(3) 0.7336(2) 0.03822(19) 0.0400(9) Uani 1 1 d .
H33 H -0.1354 0.7596 0.0222 0.048 Uiso 1 1 calc R
C34 C -0.4532(3) 0.6822(3) -0.0011(2) 0.0723(14) Uani 1 1 d .
H34A H -0.4232 0.6955 0.0481 0.109 Uiso 1 1 calc R
H34B H -0.4498 0.6196 -0.0060 0.109 Uiso 1 1 calc R
H34C H -0.5204 0.7006 -0.0340 0.109 Uiso 1 1 calc R
C35 C 0.2952(3) 0.6335(2) 0.37987(18) 0.0337(7) Uani 1 1 d .
C36 C 0.3548(3) 0.5995(2) 0.45664(18) 0.0336(8) Uani 1 1 d .
C37 C 0.3726(3) 0.6535(2) 0.50982(18) 0.0399(9) Uani 1 1 d .
H37 H 0.3521 0.7123 0.4990 0.048 Uiso 1 1 calc R
C38 C 0.4209(3) 0.6205(2) 0.57905(18) 0.0390(8) Uani 1 1 d .
H38 H 0.4336 0.6578 0.6146 0.047 Uiso 1 1 calc R
C39 C 0.4502(3) 0.5334(2) 0.59576(18) 0.0343(8) Uani 1 1 d .
C40 C 0.4357(4) 0.4803(3) 0.5450(2) 0.0713(16) Uani 1 1 d .
H40 H 0.4562 0.4215 0.5559 0.086 Uiso 1 1 calc R
C41 C 0.3898(4) 0.5144(3) 0.4762(2) 0.0689(15) Uani 1 1 d .
H41 H 0.3827 0.4782 0.4424 0.083 Uiso 1 1 calc R
C42 C 0.5040(4) 0.4141(2) 0.6792(2) 0.0627(13) Uani 1 1 d .
H42A H 0.5542 0.3917 0.6807 0.094 Uiso 1 1 calc R
H42B H 0.4435 0.3844 0.6414 0.094 Uiso 1 1 calc R
H42C H 0.5222 0.4039 0.7253 0.094 Uiso 1 1 calc R
C43 C 0.1277(3) 0.5189(2) 0.10430(19) 0.0438(9) Uani 1 1 d .
H43 H 0.0687 0.5472 0.0678 0.053 Uiso 1 1 calc R
C44 C 0.1668(3) 0.4527(2) 0.0934(2) 0.0468(10) Uani 1 1 d .
H44 H 0.1402 0.4282 0.0488 0.056 Uiso 1 1 calc R
C45 C 0.2628(3) 0.4822(2) 0.20859(19) 0.0379(8) Uani 1 1 d .
H45 H 0.3162 0.4803 0.2585 0.046 Uiso 1 1 calc R
C46 C 0.3253(3) 0.3649(2) 0.1783(2) 0.0435(9) Uani 1 1 d .
H46A H 0.2921 0.3121 0.1489 0.052 Uiso 1 1 calc R
H46B H 0.3663 0.3479 0.2291 0.052 Uiso 1 1 calc R
C47 C 0.3889(3) 0.4018(2) 0.1652(2) 0.0387(8) Uani 1 1 d .
H47A H 0.4074 0.4621 0.1834 0.046 Uiso 1 1 calc R
H47B H 0.3517 0.4034 0.1132 0.046 Uiso 1 1 calc R
C48 C 0.4806(3) 0.3467(2) 0.2025(2) 0.0374(8) Uani 1 1 d .
H48A H 0.5175 0.3445 0.2545 0.045 Uiso 1 1 calc R
H48B H 0.4621 0.2865 0.1839 0.045 Uiso 1 1 calc R
C49 C 0.5443(3) 0.3841(2) 0.1901(2) 0.0500(10) Uani 1 1 d .
H49A H 0.5105 0.3786 0.1389 0.060 Uiso 1 1 calc R
H49B H 0.5549 0.4466 0.2022 0.060 Uiso 1 1 calc R
C50 C 0.3380(3) 0.7685(2) 0.2852(2) 0.0379(8) Uani 1 1 d .
H50 H 0.3816 0.7404 0.3302 0.045 Uiso 1 1 calc R
C51 C 0.2084(3) 0.8026(2) 0.1765(2) 0.0407(9) Uani 1 1 d .
H51 H 0.1444 0.8024 0.1318 0.049 Uiso 1 1 calc R
C52 C 0.7215(3) 0.3609(2) 0.3031(2) 0.0468(9) Uani 1 1 d .
H52 H 0.7280 0.4072 0.3310 0.056 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'
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
O4 Co1 N3 131.92(11) . .
O4 Co1 O1 105.59(11) . .
N3 Co1 O1 112.97(10) . .
O4 Co1 N1 103.93(10) . .
N3 Co1 N1 102.10(10) . .
O1 Co1 N1 92.36(10) . .
O4 Co1 O2 84.17(10) . .
N3 Co1 O2 91.75(10) . .
O1 Co1 O2 59.00(9) . .
N1 Co1 O2 151.31(10) . .
O4 Co1 C1 93.89(11) . .
N3 Co1 C1 105.57(11) . .
O1 Co1 C1 29.59(9) . .
N1 Co1 C1 121.82(11) . .
O2 Co1 C1 29.50(8) . .
C1 O1 Co1 96.8(2) . .
C1 O2 Co1 81.9(2) . .
C5 O3 C8 117.2(3) . .
C9 O4 Co1 98.8(2) . .
C13 O6 C16 117.1(3) . .
C17 N1 C18 105.7(3) . .
C17 N1 Co1 127.9(2) . .
C18 N1 Co1 125.8(2) . .
C17 N2 C19 106.7(3) . .
C17 N2 C20 126.0(3) . .
C19 N2 C20 127.2(3) . .
C24 N3 C25 104.9(3) . .
C24 N3 Co1 123.6(2) . .
C25 N3 Co1 131.5(3) . .
C26 N4 C24 106.6(3) . 2_545
C26 N4 C23 126.1(3) . .
C24 N4 C23 127.2(4) 2_545 .
O1 C1 O2 121.9(3) . .
O1 C1 C2 118.7(3) . .
O2 C1 C2 119.3(3) . .
O1 C1 Co1 53.61(18) . .
O2 C1 Co1 68.62(19) . .
C2 C1 Co1 170.0(2) . .
C3 C2 C7 117.7(3) . .
C3 C2 C1 120.7(3) . .
C7 C2 C1 121.6(3) . .
C4 C3 C2 121.7(3) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
O3 C5 C4 123.9(3) . .
O3 C5 C6 117.2(3) . .
C4 C5 C6 118.9(3) . .
C7 C6 C5 119.9(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 121.4(3) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O5 C9 O4 121.3(3) . .
O5 C9 C10 119.7(4) . .
O4 C9 C10 118.8(3) . .
C11 C10 C15 119.1(3) . .
C11 C10 C9 120.9(3) . .
C15 C10 C9 119.9(4) . .
C10 C11 C12 121.1(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C13 119.5(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 O6 124.5(3) . .
C14 C13 C12 120.0(3) . .
O6 C13 C12 115.5(4) . .
C13 C14 C15 119.7(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C10 C15 C14 120.6(4) . .
C10 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 N2 111.6(3) . .
N1 C17 H17 124.2 . .
N2 C17 H17 124.2 . .
C19 C18 N1 109.2(3) . .
C19 C18 H18 125.4 . .
N1 C18 H18 125.4 . .
C18 C19 N2 106.8(3) . .
C18 C19 H19 126.6 . .
N2 C19 H19 126.6 . .
N2 C20 C21 112.0(3) . .
N2 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
N2 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C20 C21 C22 113.5(3) . .
C20 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C20 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C23 C22 C21 110.1(3) . .
C23 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
C23 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
N4 C23 C22 113.3(3) . .
N4 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
N4 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N3 C24 N4 111.7(3) . 2
N3 C24 H24 124.2 . .
N4 C24 H24 124.2 2 .
C26 C25 N3 109.0(4) 2 .
C26 C25 H25 125.5 2 .
N3 C25 H25 125.5 . .
N4 C26 C25 107.8(3) . 2_545
N4 C26 H26 126.1 . .
C25 C26 H26 126.1 2_545 .
O7 Co2 O10 107.17(10) . .
O7 Co2 N7 125.78(10) . .
O10 Co2 N7 105.26(11) . .
O7 Co2 N5 110.17(10) . .
O10 Co2 N5 97.70(10) . .
N7 Co2 N5 107.06(10) . .
C27 O7 Co2 100.2(2) . .
C35 O10 Co2 111.1(2) . .
C31 O11 C34 117.5(3) . .
C39 O12 C42 117.4(3) . .
C45 N5 C43 104.7(3) . .
C45 N5 Co2 124.1(2) . .
C43 N5 Co2 130.9(2) . .
C45 N6 C44 106.5(3) . .
C45 N6 C46 124.9(3) . .
C44 N6 C46 128.5(3) . .
C50 N7 C51 105.2(3) . .
C50 N7 Co2 126.6(2) . .
C51 N7 Co2 128.0(3) . .
C50 N8 C52 106.9(3) 2_645 .
C50 N8 C49 127.3(4) 2_645 .
C52 N8 C49 125.9(3) . .
O8 C27 O7 120.4(3) . .
O8 C27 C28 120.5(3) . .
O7 C27 C28 119.1(3) . .
C29 C28 C33 117.9(3) . .
C29 C28 C27 121.6(3) . .
C33 C28 C27 120.5(3) . .
C30 C29 C28 121.7(3) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C29 C30 C31 119.8(3) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
O11 C31 C30 124.7(3) . .
O11 C31 C32 116.6(3) . .
C30 C31 C32 118.7(3) . .
C33 C32 C31 121.0(3) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C28 120.9(3) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
O11 C34 H34A 109.5 . .
O11 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O11 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O9 C35 O10 122.4(3) . .
O9 C35 C36 119.1(3) . .
O10 C35 C36 118.5(3) . .
C41 C36 C37 117.4(3) . .
C41 C36 C35 122.4(3) . .
C37 C36 C35 120.1(3) . .
C36 C37 C38 120.4(3) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C39 C38 C37 120.8(3) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C40 C39 O12 125.1(3) . .
C40 C39 C38 119.5(3) . .
O12 C39 C38 115.4(3) . .
C39 C40 C41 119.5(3) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C36 C41 C40 122.2(3) . .
C36 C41 H41 118.9 . .
C40 C41 H41 118.9 . .
O12 C42 H42A 109.5 . .
O12 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O12 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 N5 109.7(3) . .
C44 C43 H43 125.2 . .
N5 C43 H43 125.2 . .
C43 C44 N6 106.7(3) . .
C43 C44 H44 126.7 . .
N6 C44 H44 126.7 . .
N5 C45 N6 112.5(3) . .
N5 C45 H45 123.8 . .
N6 C45 H45 123.8 . .
N6 C46 C47 111.9(3) . .
N6 C46 H46A 109.2 . .
C47 C46 H46A 109.2 . .
N6 C46 H46B 109.2 . .
C47 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C46 C47 C48 111.9(3) . .
C46 C47 H47A 109.2 . .
C48 C47 H47A 109.2 . .
C46 C47 H47B 109.2 . .
C48 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C49 C48 C47 111.8(3) . .
C49 C48 H48A 109.3 . .
C47 C48 H48A 109.3 . .
C49 C48 H48B 109.3 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 107.9 . .
N8 C49 C48 112.5(3) . .
N8 C49 H49A 109.1 . .
C48 C49 H49A 109.1 . .
N8 C49 H49B 109.1 . .
C48 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
N7 C50 N8 111.8(3) . 2_655
N7 C50 H50 124.1 . .
N8 C50 H50 124.1 2_655 .
C52 C51 N7 109.2(4) 2_655 .
C52 C51 H51 125.4 2_655 .
N7 C51 H51 125.4 . .
C51 C52 N8 106.9(3) 2_645 .
C51 C52 H52 126.6 2_645 .
N8 C52 H52 126.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.039(2) .
Co1 N3 2.042(3) .
Co1 O1 2.043(3) .
Co1 N1 2.061(3) .
Co1 O2 2.370(3) .
Co1 C1 2.520(4) .
O1 C1 1.253(4) .
O2 C1 1.253(4) .
O3 C5 1.358(4) .
O3 C8 1.430(5) .
O4 C9 1.271(5) .
O5 C9 1.245(4) .
O6 C13 1.369(4) .
O6 C16 1.429(5) .
N1 C17 1.311(4) .
N1 C18 1.377(4) .
N2 C17 1.344(4) .
N2 C19 1.366(4) .
N2 C20 1.465(4) .
N3 C24 1.318(4) .
N3 C25 1.351(4) .
N4 C26 1.324(5) .
N4 C24 1.331(4) 2_545
N4 C23 1.464(5) .
C1 C2 1.505(5) .
C2 C3 1.377(5) .
C2 C7 1.387(4) .
C3 C4 1.377(5) .
C3 H3 0.9300 .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 C6 1.393(5) .
C6 C7 1.379(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.493(5) .
C10 C11 1.364(5) .
C10 C15 1.384(5) .
C11 C12 1.380(5) .
C11 H11 0.9300 .
C12 C13 1.394(5) .
C12 H12 0.9300 .
C13 C14 1.364(5) .
C14 C15 1.392(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17 0.9300 .
C18 C19 1.349(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.497(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.510(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.506(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N4 1.331(4) 2
C24 H24 0.9300 .
C25 C26 1.346(6) 2
C25 H25 0.9300 .
C26 C25 1.346(6) 2_545
C26 H26 0.9300 .
Co2 O7 2.008(2) .
Co2 O10 2.014(2) .
Co2 N7 2.028(3) .
Co2 N5 2.042(3) .
O7 C27 1.280(4) .
O8 C27 1.253(4) .
O9 C35 1.239(4) .
O10 C35 1.269(4) .
O11 C31 1.363(4) .
O11 C34 1.431(5) .
O12 C39 1.366(4) .
O12 C42 1.433(4) .
N5 C45 1.321(4) .
N5 C43 1.371(4) .
N6 C45 1.338(4) .
N6 C44 1.363(5) .
N6 C46 1.462(4) .
N7 C50 1.317(5) .
N7 C51 1.378(4) .
N8 C50 1.338(4) 2_645
N8 C52 1.361(5) .
N8 C49 1.471(5) .
C27 C28 1.484(5) .
C28 C29 1.388(4) .
C28 C33 1.390(4) .
C29 C30 1.384(5) .
C29 H29 0.9300 .
C30 C31 1.385(5) .
C30 H30 0.9300 .
C31 C32 1.394(5) .
C32 C33 1.370(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.508(4) .
C36 C41 1.371(5) .
C36 C37 1.385(4) .
C37 C38 1.387(4) .
C37 H37 0.9300 .
C38 C39 1.376(4) .
C38 H38 0.9300 .
C39 C40 1.355(5) .
C40 C41 1.394(5) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.358(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.515(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.519(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.504(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 N8 1.338(4) 2_655
C50 H50 0.9300 .
C51 C52 1.350(5) 2_655
C51 H51 0.9300 .
C52 C51 1.350(5) 2_645
C52 H52 0.9300 .
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_4
O4 Co1 O1 C1 69.60(19) . .
N3 Co1 O1 C1 -81.0(2) . .
N1 Co1 O1 C1 174.77(18) . .
O2 Co1 O1 C1 -3.50(17) . .
O4 Co1 O2 C1 -108.61(19) . .
N3 Co1 O2 C1 119.43(19) . .
O1 Co1 O2 C1 3.51(17) . .
N1 Co1 O2 C1 -0.1(3) . .
N3 Co1 O4 C9 -43.1(3) . .
O1 Co1 O4 C9 174.3(2) . .
N1 Co1 O4 C9 77.8(2) . .
O2 Co1 O4 C9 -130.2(2) . .
C1 Co1 O4 C9 -158.1(2) . .
O4 Co1 N1 C17 -57.9(3) . .
N3 Co1 N1 C17 81.3(3) . .
O1 Co1 N1 C17 -164.6(3) . .
O2 Co1 N1 C17 -161.6(2) . .
C1 Co1 N1 C17 -161.6(2) . .
O4 Co1 N1 C18 112.1(2) . .
N3 Co1 N1 C18 -108.7(2) . .
O1 Co1 N1 C18 5.4(2) . .
O2 Co1 N1 C18 8.5(3) . .
C1 Co1 N1 C18 8.4(3) . .
O4 Co1 N3 C24 58.9(3) . .
O1 Co1 N3 C24 -160.5(2) . .
N1 Co1 N3 C24 -62.7(3) . .
O2 Co1 N3 C24 142.6(3) . .
C1 Co1 N3 C24 169.0(2) . .
O4 Co1 N3 C25 -121.3(3) . .
O1 Co1 N3 C25 19.3(4) . .
N1 Co1 N3 C25 117.2(3) . .
O2 Co1 N3 C25 -37.6(3) . .
C1 Co1 N3 C25 -11.1(4) . .
Co1 O1 C1 O2 6.7(3) . .
Co1 O1 C1 C2 -172.4(2) . .
Co1 O2 C1 O1 -5.8(3) . .
Co1 O2 C1 C2 173.3(3) . .
O4 Co1 C1 O1 -115.19(19) . .
N3 Co1 C1 O1 109.24(19) . .
N1 Co1 C1 O1 -6.2(2) . .
O2 Co1 C1 O1 173.9(3) . .
O4 Co1 C1 O2 70.91(18) . .
N3 Co1 C1 O2 -64.65(19) . .
O1 Co1 C1 O2 -173.9(3) . .
N1 Co1 C1 O2 179.94(16) . .
O4 Co1 C1 C2 -73.3(13) . .
N3 Co1 C1 C2 151.2(13) . .
O1 Co1 C1 C2 41.9(12) . .
N1 Co1 C1 C2 35.8(13) . .
O2 Co1 C1 C2 -144.2(14) . .
O1 C1 C2 C3 -179.0(3) . .
O2 C1 C2 C3 1.9(5) . .
Co1 C1 C2 C3 143.2(12) . .
O1 C1 C2 C7 -0.8(4) . .
O2 C1 C2 C7 -179.9(3) . .
Co1 C1 C2 C7 -38.6(14) . .
C7 C2 C3 C4 -2.0(5) . .
C1 C2 C3 C4 176.3(3) . .
C2 C3 C4 C5 1.9(6) . .
C8 O3 C5 C4 6.4(5) . .
C8 O3 C5 C6 -174.1(3) . .
C3 C4 C5 O3 179.4(3) . .
C3 C4 C5 C6 -0.1(6) . .
O3 C5 C6 C7 179.0(3) . .
C4 C5 C6 C7 -1.4(5) . .
C5 C6 C7 C2 1.3(5) . .
C3 C2 C7 C6 0.4(5) . .
C1 C2 C7 C6 -177.9(3) . .
Co1 O4 C9 O5 1.7(4) . .
Co1 O4 C9 C10 -174.6(3) . .
O5 C9 C10 C11 2.3(5) . .
O4 C9 C10 C11 178.7(3) . .
O5 C9 C10 C15 -174.6(3) . .
O4 C9 C10 C15 1.8(5) . .
C15 C10 C11 C12 1.1(6) . .
C9 C10 C11 C12 -175.8(4) . .
C10 C11 C12 C13 0.4(6) . .
C16 O6 C13 C14 1.6(6) . .
C16 O6 C13 C12 -178.2(4) . .
C11 C12 C13 C14 -2.1(6) . .
C11 C12 C13 O6 177.7(4) . .
O6 C13 C14 C15 -177.7(4) . .
C12 C13 C14 C15 2.0(7) . .
C11 C10 C15 C14 -1.2(6) . .
C9 C10 C15 C14 175.8(4) . .
C13 C14 C15 C10 -0.4(6) . .
C18 N1 C17 N2 -1.1(3) . .
Co1 N1 C17 N2 170.55(19) . .
C19 N2 C17 N1 1.3(4) . .
C20 N2 C17 N1 -179.9(3) . .
C17 N1 C18 C19 0.4(3) . .
Co1 N1 C18 C19 -171.4(2) . .
N1 C18 C19 N2 0.4(3) . .
C17 N2 C19 C18 -1.0(3) . .
C20 N2 C19 C18 -179.8(3) . .
C17 N2 C20 C21 -96.4(4) . .
C19 N2 C20 C21 82.2(4) . .
N2 C20 C21 C22 175.2(3) . .
C20 C21 C22 C23 178.4(3) . .
C26 N4 C23 C22 -96.5(5) . .
C24 N4 C23 C22 86.8(4) 2_545 .
C21 C22 C23 N4 -179.7(3) . .
C25 N3 C24 N4 -0.5(4) . 2
Co1 N3 C24 N4 179.4(2) . 2
C24 N3 C25 C26 0.3(5) . 2
Co1 N3 C25 C26 -179.6(3) . 2
C24 N4 C26 C25 -0.3(5) 2_545 2_545
C23 N4 C26 C25 -177.5(4) . 2_545
O10 Co2 O7 C27 -179.93(18) . .
N7 Co2 O7 C27 55.9(2) . .
N5 Co2 O7 C27 -74.7(2) . .
O7 Co2 O10 C35 -69.3(2) . .
N7 Co2 O10 C35 66.7(2) . .
N5 Co2 O10 C35 176.8(2) . .
O7 Co2 N5 C45 -132.1(3) . .
O10 Co2 N5 C45 -20.6(3) . .
N7 Co2 N5 C45 88.0(3) . .
O7 Co2 N5 C43 54.2(3) . .
O10 Co2 N5 C43 165.8(3) . .
N7 Co2 N5 C43 -85.6(3) . .
O7 Co2 N7 C50 132.3(3) . .
O10 Co2 N7 C50 7.3(3) . .
N5 Co2 N7 C50 -95.9(3) . .
O7 Co2 N7 C51 -54.2(3) . .
O10 Co2 N7 C51 -179.2(2) . .
N5 Co2 N7 C51 77.5(3) . .
Co2 O7 C27 O8 1.7(3) . .
Co2 O7 C27 C28 -177.3(2) . .
O8 C27 C28 C29 167.9(3) . .
O7 C27 C28 C29 -13.2(4) . .
O8 C27 C28 C33 -13.7(5) . .
O7 C27 C28 C33 165.3(3) . .
C33 C28 C29 C30 1.0(5) . .
C27 C28 C29 C30 179.5(3) . .
C28 C29 C30 C31 -1.0(5) . .
C34 O11 C31 C30 -6.2(5) . .
C34 O11 C31 C32 174.4(3) . .
C29 C30 C31 O11 -179.6(3) . .
C29 C30 C31 C32 -0.2(5) . .
O11 C31 C32 C33 -179.1(3) . .
C30 C31 C32 C33 1.4(6) . .
C31 C32 C33 C28 -1.5(6) . .
C29 C28 C33 C32 0.3(5) . .
C27 C28 C33 C32 -178.3(3) . .
Co2 O10 C35 O9 -7.2(4) . .
Co2 O10 C35 C36 170.4(2) . .
O9 C35 C36 C41 174.5(4) . .
O10 C35 C36 C41 -3.2(6) . .
O9 C35 C36 C37 -2.8(5) . .
O10 C35 C36 C37 179.4(3) . .
C41 C36 C37 C38 -2.4(6) . .
C35 C36 C37 C38 175.1(3) . .
C36 C37 C38 C39 -1.3(6) . .
C42 O12 C39 C40 -13.2(6) . .
C42 O12 C39 C38 166.4(4) . .
C37 C38 C39 C40 3.1(6) . .
C37 C38 C39 O12 -176.6(3) . .
O12 C39 C40 C41 178.5(4) . .
C38 C39 C40 C41 -1.1(7) . .
C37 C36 C41 C40 4.4(7) . .
C35 C36 C41 C40 -173.0(4) . .
C39 C40 C41 C36 -2.7(8) . .
C45 N5 C43 C44 0.0(4) . .
Co2 N5 C43 C44 174.6(2) . .
N5 C43 C44 N6 0.5(4) . .
C45 N6 C44 C43 -0.9(4) . .
C46 N6 C44 C43 -176.2(3) . .
C43 N5 C45 N6 -0.6(4) . .
Co2 N5 C45 N6 -175.7(2) . .
C44 N6 C45 N5 1.0(4) . .
C46 N6 C45 N5 176.5(3) . .
C45 N6 C46 C47 -96.7(4) . .
C44 N6 C46 C47 77.8(5) . .
N6 C46 C47 C48 164.3(3) . .
C46 C47 C48 C49 -179.3(3) . .
C50 N8 C49 C48 90.6(4) 2_645 .
C52 N8 C49 C48 -87.9(4) . .
C47 C48 C49 N8 172.0(3) . .
C51 N7 C50 N8 -0.6(4) . 2_655
Co2 N7 C50 N8 174.09(19) . 2_655
C50 N7 C51 C52 0.8(4) . 2_655
Co2 N7 C51 C52 -173.8(2) . 2_655
C50 N8 C52 C51 0.4(4) 2_645 2_645
C49 N8 C52 C51 179.1(3) . 2_645
