#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020590.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_7020590
loop_
_publ_author_name
'Jing, Xue-Hui'
'Yi, Xiu-Chun'
'Gao, En-Qing'
'Blatov, Vladislav A.'
_publ_section_title
;
 Synthesis, structure, topology and magnetic properties of cobalt(ii)
 coordination polymers with 2-nitrobiphenyl-4,4'-dicarboxylic acid and
 bis(pyridyl) ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14316
_journal_page_last               14328
_journal_paper_doi               10.1039/c2dt31917a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C46 H29.5 Co2 N5 O12.25'
_chemical_formula_weight         966.11
_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                 115.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.568(7)
_cell_length_b                   14.343(3)
_cell_length_c                   19.344(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8641(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18638
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.8845
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8745
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0624
_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)+(0.0569P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                5682
_reflns_number_total             8745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31917a.txt
_cod_data_source_block           3
_cod_original_cell_volume        8641(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46 H29.50 Co2 N5 O12.25'
_cod_database_code               7020590
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
Co1 Co 0.60527(2) 0.83727(5) 0.63396(4) 0.0296(2) Uani 1 1 d . . .
Co2 Co 0.70850(2) 0.85879(5) 0.59319(4) 0.0347(2) Uani 1 1 d . . .
C1 C 0.6761(2) 0.7025(4) 0.6293(3) 0.0350(14) Uani 1 1 d . . .
C2 C 0.67408(18) 0.6011(3) 0.6431(3) 0.0319(14) Uani 1 1 d . . .
C3 C 0.63477(19) 0.5565(4) 0.6185(3) 0.0379(15) Uani 1 1 d . A .
H3A H 0.6095 0.5909 0.5980 0.045 Uiso 1 1 calc R . .
C4 C 0.63344(19) 0.4610(4) 0.6245(3) 0.0389(15) Uani 1 1 d . . .
C5 C 0.6696(2) 0.4060(4) 0.6566(3) 0.0361(15) Uani 1 1 d . A .
C6 C 0.7087(2) 0.4521(4) 0.6854(3) 0.0495(17) Uani 1 1 d . . .
H6A H 0.7339 0.4181 0.7103 0.059 Uiso 1 1 calc R A .
C7 C 0.7110(2) 0.5474(4) 0.6778(3) 0.0454(16) Uani 1 1 d . A .
H7A H 0.7378 0.5762 0.6962 0.054 Uiso 1 1 calc R . .
C8 C 0.6681(2) 0.3026(4) 0.6578(3) 0.0419(16) Uani 1 1 d . . .
C9 C 0.6398(3) 0.2537(4) 0.6773(5) 0.073(2) Uani 1 1 d D A .
C10 C 0.6374(2) 0.1586(4) 0.6717(5) 0.074(2) Uani 1 1 d . . .
H10A H 0.6174 0.1275 0.6834 0.089 Uiso 1 1 calc R A .
C11 C 0.66341(19) 0.1084(4) 0.6497(3) 0.0380(15) Uani 1 1 d . A .
C12 C 0.6938(2) 0.1557(4) 0.6353(4) 0.0567(19) Uani 1 1 d . . .
H12A H 0.7132 0.1227 0.6231 0.068 Uiso 1 1 calc R A .
C13 C 0.6957(2) 0.2514(4) 0.6388(4) 0.0575(19) Uani 1 1 d . A .
H13A H 0.7162 0.2823 0.6281 0.069 Uiso 1 1 calc R . .
C14 C 0.6596(2) 0.0051(4) 0.6410(3) 0.0393(15) Uani 1 1 d . . .
C15 C 0.5427(2) 0.7713(4) 0.6515(3) 0.0406(15) Uani 1 1 d . . .
C16 C 0.50398(18) 0.7200(4) 0.6484(3) 0.0369(15) Uani 1 1 d . . .
C17 C 0.5027(2) 0.6253(4) 0.6439(4) 0.0504(17) Uani 1 1 d . . .
H17A H 0.5263 0.5927 0.6456 0.061 Uiso 1 1 calc R . .
C18 C 0.4666(2) 0.5773(4) 0.6368(4) 0.0470(17) Uani 1 1 d . . .
C19 C 0.43053(19) 0.6221(4) 0.6329(3) 0.0413(15) Uani 1 1 d . . .
C20 C 0.4325(2) 0.7166(4) 0.6395(4) 0.062(2) Uani 1 1 d . . .
H20A H 0.4091 0.7488 0.6393 0.074 Uiso 1 1 calc R . .
C21 C 0.4684(2) 0.7658(4) 0.6465(4) 0.0589(19) Uani 1 1 d . . .
H21A H 0.4686 0.8305 0.6500 0.071 Uiso 1 1 calc R . .
C22 C 0.39007(19) 0.5709(4) 0.6204(3) 0.0391(15) Uani 1 1 d . . .
C23 C 0.38678(19) 0.5220(4) 0.6791(4) 0.0479(17) Uani 1 1 d . . .
H23A H 0.4099 0.5185 0.7273 0.057 Uiso 1 1 calc R . .
C24 C 0.3481(2) 0.4779(4) 0.6648(4) 0.0481(17) Uani 1 1 d . . .
H24A H 0.3457 0.4443 0.7039 0.058 Uiso 1 1 calc R . .
C25 C 0.31359(18) 0.4831(4) 0.5942(3) 0.0371(14) Uani 1 1 d . . .
C26 C 0.31722(19) 0.5326(4) 0.5365(3) 0.0472(16) Uani 1 1 d . . .
H26A H 0.2940 0.5369 0.4884 0.057 Uiso 1 1 calc R . .
C27 C 0.35538(19) 0.5758(4) 0.5501(3) 0.0465(16) Uani 1 1 d . . .
H27A H 0.3577 0.6090 0.5108 0.056 Uiso 1 1 calc R . .
C28 C 0.2706(2) 0.4438(4) 0.5825(4) 0.0441(16) Uani 1 1 d . . .
C29 C 0.54415(19) 0.9362(4) 0.4874(3) 0.0446(16) Uani 1 1 d . . .
H29A H 0.5546 0.9890 0.5177 0.054 Uiso 1 1 calc R . .
C30 C 0.5114(2) 0.9477(4) 0.4143(3) 0.0481(17) Uani 1 1 d . . .
H30A H 0.5002 1.0067 0.3970 0.058 Uiso 1 1 calc R . .
C31 C 0.49549(19) 0.8720(4) 0.3677(3) 0.0435(16) Uani 1 1 d . . .
C32 C 0.5137(2) 0.7873(5) 0.3969(4) 0.059(2) Uani 1 1 d . . .
H32A H 0.5043 0.7338 0.3670 0.071 Uiso 1 1 calc R . .
C33 C 0.5460(2) 0.7815(4) 0.4708(3) 0.0514(18) Uani 1 1 d . . .
H33A H 0.5576 0.7232 0.4896 0.062 Uiso 1 1 calc R . .
C34 C 0.4603(2) 0.8848(5) 0.2902(4) 0.0531(18) Uani 1 1 d . . .
H34A H 0.4515 0.9456 0.2745 0.064 Uiso 1 1 calc R . .
C35 C 0.4407(2) 0.8190(5) 0.2423(4) 0.0572(18) Uani 1 1 d . . .
H35A H 0.4501 0.7585 0.2581 0.069 Uiso 1 1 calc R . .
C36 C 0.4047(2) 0.8295(5) 0.1644(3) 0.0466(16) Uani 1 1 d . . .
C37 C 0.3928(2) 0.9158(5) 0.1289(4) 0.0540(18) Uani 1 1 d . . .
H37A H 0.4072 0.9696 0.1536 0.065 Uiso 1 1 calc R . .
C38 C 0.3591(2) 0.9201(4) 0.0557(4) 0.0523(17) Uani 1 1 d . . .
H38A H 0.3514 0.9779 0.0317 0.063 Uiso 1 1 calc R . .
C39 C 0.3490(2) 0.7629(4) 0.0538(3) 0.0539(18) Uani 1 1 d . . .
H39A H 0.3339 0.7100 0.0285 0.065 Uiso 1 1 calc R . .
C40 C 0.3820(2) 0.7527(5) 0.1252(4) 0.061(2) Uani 1 1 d . . .
H40A H 0.3892 0.6938 0.1472 0.073 Uiso 1 1 calc R . .
C41 C 0.6626(2) 0.8965(4) 0.8007(3) 0.0458(16) Uani 1 1 d . . .
H41A H 0.6534 0.9563 0.7824 0.055 Uiso 1 1 calc R . .
C42 C 0.6920(2) 0.8864(4) 0.8763(3) 0.0488(17) Uani 1 1 d . . .
H42A H 0.7015 0.9387 0.9076 0.059 Uiso 1 1 calc R . .
C43 C 0.70712(18) 0.8002(4) 0.9055(3) 0.0360(14) Uani 1 1 d . . .
C44 C 0.6904(2) 0.7253(4) 0.8560(3) 0.0427(16) Uani 1 1 d . . .
H44A H 0.6994 0.6650 0.8728 0.051 Uiso 1 1 calc R . .
C45 C 0.66033(19) 0.7410(4) 0.7815(3) 0.0399(15) Uani 1 1 d . . .
H45A H 0.6488 0.6897 0.7497 0.048 Uiso 1 1 calc R . .
C46 C 0.73909(19) 0.7878(4) 0.9848(3) 0.0426(16) Uani 1 1 d . . .
H46A H 0.7445 0.8392 1.0170 0.051 Uiso 1 1 calc R . .
N3 N 0.64698(14) 0.8258(3) 0.7528(2) 0.0358(11) Uani 1 1 d . . .
N4 N 0.56139(15) 0.8553(3) 0.5165(2) 0.0373(12) Uani 1 1 d . . .
N5 N 0.33724(15) 0.8451(3) 0.0185(3) 0.0437(13) Uani 1 1 d . . .
O1 O 0.64291(13) 0.7500(2) 0.6052(2) 0.0376(10) Uani 1 1 d . . .
O2 O 0.71222(13) 0.7345(2) 0.6400(2) 0.0489(11) Uani 1 1 d . . .
O3 O 0.62558(13) -0.0312(2) 0.6360(2) 0.0425(10) Uani 1 1 d . . .
O4 O 0.69100(14) -0.0379(2) 0.6391(2) 0.0528(12) Uani 1 1 d . . .
O5 O 0.57039(13) 0.7231(3) 0.6429(2) 0.0444(10) Uani 1 1 d . . .
O6 O 0.54540(13) 0.8577(3) 0.6596(2) 0.0488(11) Uani 1 1 d . . .
O11 O 0.27050(13) 0.3764(3) 0.6230(3) 0.0551(12) Uani 1 1 d . . .
O12 O 0.23757(15) 0.4806(3) 0.5366(3) 0.0713(14) Uani 1 1 d . . .
O13 O 0.7923(10) 0.6371(17) 0.6362(17) 0.140(10) Uani 0.25 1 d P . .
N2 N 0.4664(2) 0.4775(5) 0.6283(6) 0.103(3) Uani 1 1 d . . .
O8 O 0.5002(3) 0.4380(5) 0.6769(5) 0.158(3) Uani 1 1 d . . .
O7 O 0.4397(2) 0.4326(4) 0.5917(5) 0.143(3) Uani 1 1 d . . .
N1 N 0.5907(3) 0.4200(5) 0.5947(5) 0.064(2) Uani 0.799(6) 1 d P A 1
O9 O 0.5817(2) 0.3615(4) 0.5450(4) 0.080(2) Uani 0.799(6) 1 d P A 1
O10 O 0.5669(3) 0.4436(6) 0.6217(6) 0.140(5) Uani 0.799(6) 1 d P A 1
N1' N 0.5962(8) 0.297(3) 0.644(2) 0.110(15) Uiso 0.201(6) 1 d PD A 2
O10' O 0.5997(15) 0.339(3) 0.6997(18) 0.18(2) Uani 0.201(6) 1 d PD A 2
O9' O 0.5590(9) 0.295(2) 0.594(2) 0.18(2) Uani 0.201(6) 1 d PD A 2
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'
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
O3 Co1 O1 108.78(16) 1_565 .
O3 Co1 O5 161.17(17) 1_565 .
O1 Co1 O5 90.04(16) . .
O3 Co1 N3 89.12(16) 1_565 .
O1 Co1 N3 91.90(16) . .
O5 Co1 N3 89.68(16) . .
O3 Co1 N4 89.30(16) 1_565 .
O1 Co1 N4 91.54(16) . .
O5 Co1 N4 90.81(16) . .
N3 Co1 N4 176.52(18) . .
O3 Co1 O6 102.20(15) 1_565 .
O1 Co1 O6 148.87(14) . .
O5 Co1 O6 59.05(14) . .
N3 Co1 O6 91.59(16) . .
N4 Co1 O6 85.71(16) . .
O3 Co1 C15 131.67(19) 1_565 .
O1 Co1 C15 119.42(18) . .
O5 Co1 C15 29.66(16) . .
N3 Co1 C15 92.54(18) . .
N4 Co1 C15 86.19(18) . .
O6 Co1 C15 29.49(15) . .
O4 Co2 O2 116.55(18) 1_565 .
O4 Co2 O11 106.29(18) 1_565 3
O2 Co2 O11 97.71(17) . 3
O4 Co2 N5 107.52(19) 1_565 2_655
O2 Co2 N5 105.18(18) . 2_655
O11 Co2 N5 124.04(19) 3 2_655
O1 C1 O2 123.5(5) . .
O1 C1 C2 119.8(6) . .
O2 C1 C2 116.6(6) . .
C3 C2 C7 118.0(5) . .
C3 C2 C1 120.4(5) . .
C7 C2 C1 121.6(5) . .
C4 C3 C2 119.6(6) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 123.4(6) . .
C3 C4 N1 115.7(6) . .
C5 C4 N1 120.9(5) . .
C4 C5 C6 116.4(5) . .
C4 C5 C8 123.2(6) . .
C6 C5 C8 120.4(6) . .
C7 C6 C5 121.5(6) . .
C7 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
C6 C7 C2 121.0(6) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
C13 C8 C9 117.2(5) . .
C13 C8 C5 119.8(6) . .
C9 C8 C5 123.0(6) . .
C10 C9 C8 120.6(6) . .
C10 C9 N1' 111.3(18) . .
C8 C9 N1' 111.9(18) . .
C11 C10 C9 121.9(6) . .
C11 C10 H10A 119.0 . .
C9 C10 H10A 119.0 . .
C10 C11 C12 118.0(5) . .
C10 C11 C14 121.7(6) . .
C12 C11 C14 120.3(6) . .
C13 C12 C11 120.4(6) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C8 121.6(6) . .
C12 C13 H13A 119.2 . .
C8 C13 H13A 119.2 . .
O3 C14 O4 125.8(6) . .
O3 C14 C11 117.1(6) . .
O4 C14 C11 117.0(6) . .
O6 C15 O5 123.2(6) . .
O6 C15 C16 120.4(6) . .
O5 C15 C16 116.3(5) . .
O6 C15 Co1 67.8(3) . .
O5 C15 Co1 55.8(3) . .
C16 C15 Co1 168.5(4) . .
C17 C16 C21 117.9(6) . .
C17 C16 C15 119.7(6) . .
C21 C16 C15 122.3(5) . .
C16 C17 C18 120.6(6) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C19 C18 C17 122.1(6) . .
C19 C18 N2 119.9(6) . .
C17 C18 N2 117.9(6) . .
C20 C19 C18 116.9(6) . .
C20 C19 C22 120.5(6) . .
C18 C19 C22 122.6(5) . .
C19 C20 C21 121.7(7) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C20 C21 C16 120.7(6) . .
C20 C21 H21A 119.7 . .
C16 C21 H21A 119.7 . .
C27 C22 C23 119.5(6) . .
C27 C22 C19 119.2(5) . .
C23 C22 C19 121.2(5) . .
C22 C23 C24 118.8(6) . .
C22 C23 H23A 120.6 . .
C24 C23 H23A 120.6 . .
C25 C24 C23 121.2(6) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C24 C25 C26 119.4(6) . .
C24 C25 C28 120.2(6) . .
C26 C25 C28 120.1(6) . .
C25 C26 C27 119.6(6) . .
C25 C26 H26A 120.2 . .
C27 C26 H26A 120.2 . .
C22 C27 C26 121.5(6) . .
C22 C27 H27A 119.3 . .
C26 C27 H27A 119.3 . .
O12 C28 O11 122.4(6) . .
O12 C28 C25 119.8(6) . .
O11 C28 C25 117.8(6) . .
N4 C29 C30 124.0(6) . .
N4 C29 H29A 118.0 . .
C30 C29 H29A 118.0 . .
C31 C30 C29 119.8(6) . .
C31 C30 H30A 120.1 . .
C29 C30 H30A 120.1 . .
C30 C31 C32 116.8(6) . .
C30 C31 C34 119.4(6) . .
C32 C31 C34 123.8(6) . .
C31 C32 C33 119.9(6) . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
N4 C33 C32 123.3(5) . .
N4 C33 H33A 118.4 . .
C32 C33 H33A 118.4 . .
C35 C34 C31 125.7(6) . .
C35 C34 H34A 117.1 . .
C31 C34 H34A 117.1 . .
C34 C35 C36 126.9(6) . .
C34 C35 H35A 116.5 . .
C36 C35 H35A 116.5 . .
C40 C36 C37 117.9(6) . .
C40 C36 C35 120.2(6) . .
C37 C36 C35 121.9(6) . .
C36 C37 C38 118.7(6) . .
C36 C37 H37A 120.6 . .
C38 C37 H37A 120.6 . .
N5 C38 C37 122.8(6) . .
N5 C38 H38A 118.6 . .
C37 C38 H38A 118.6 . .
N5 C39 C40 123.2(6) . .
N5 C39 H39A 118.4 . .
C40 C39 H39A 118.4 . .
C39 C40 C36 119.9(6) . .
C39 C40 H40A 120.1 . .
C36 C40 H40A 120.1 . .
N3 C41 C42 123.6(5) . .
N3 C41 H41A 118.2 . .
C42 C41 H41A 118.2 . .
C43 C42 C41 120.5(5) . .
C43 C42 H42A 119.8 . .
C41 C42 H42A 119.8 . .
C42 C43 C44 116.4(5) . .
C42 C43 C46 121.6(5) . .
C44 C43 C46 122.0(5) . .
C45 C44 C43 119.6(5) . .
C45 C44 H44A 120.2 . .
C43 C44 H44A 120.2 . .
N3 C45 C44 123.4(5) . .
N3 C45 H45A 118.3 . .
C44 C45 H45A 118.3 . .
C46 C46 C43 126.8(7) 7_667 .
C46 C46 H46A 116.6 7_667 .
C43 C46 H46A 116.6 . .
C41 N3 C45 116.5(5) . .
C41 N3 Co1 125.3(4) . .
C45 N3 Co1 118.1(4) . .
C29 N4 C33 116.2(5) . .
C29 N4 Co1 123.0(4) . .
C33 N4 Co1 120.4(4) . .
C38 N5 C39 117.5(5) . .
C38 N5 Co2 119.1(4) . 2_655
C39 N5 Co2 123.1(4) . 2_655
C1 O1 Co1 145.9(4) . .
C1 O2 Co2 113.0(4) . .
C14 O3 Co1 134.6(4) . 1_545
C14 O4 Co2 145.4(4) . 1_545
C15 O5 Co1 94.6(3) . .
C15 O6 Co1 82.7(4) . .
C28 O11 Co2 102.4(4) . 3_445
O7 N2 O8 117.5(8) . .
O7 N2 C18 128.2(8) . .
O8 N2 C18 113.7(8) . .
O10 N1 O9 123.7(8) . .
O10 N1 C4 118.9(8) . .
O9 N1 C4 117.4(7) . .
O10' N1' O9' 112(3) . .
O10' N1' C9 97(4) . .
O9' N1' C9 148(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.008(4) 1_565
Co1 O1 2.049(4) .
Co1 O5 2.085(4) .
Co1 N3 2.124(4) .
Co1 N4 2.131(4) .
Co1 O6 2.347(4) .
Co1 C15 2.515(6) .
Co2 O4 1.954(4) 1_565
Co2 O2 1.979(4) .
Co2 O11 1.979(4) 3
Co2 N5 2.059(5) 2_655
C1 O1 1.239(6) .
C1 O2 1.259(7) .
C1 C2 1.486(7) .
C2 C3 1.386(7) .
C2 C7 1.389(7) .
C3 C4 1.377(7) .
C3 H3A 0.9300 .
C4 C5 1.379(8) .
C4 N1 1.457(9) .
C5 C6 1.384(8) .
C5 C8 1.484(7) .
C6 C7 1.381(7) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.374(8) .
C8 C9 1.385(8) .
C9 C10 1.367(8) .
C9 N1' 1.490(19) .
C10 C11 1.358(8) .
C10 H10A 0.9300 .
C11 C12 1.378(8) .
C11 C14 1.490(7) .
C12 C13 1.374(7) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O3 1.251(7) .
C14 O4 1.262(7) .
C15 O6 1.248(6) .
C15 O5 1.249(7) .
C15 C16 1.506(8) .
C16 C17 1.361(7) .
C16 C21 1.382(8) .
C17 C18 1.377(8) .
C17 H17A 0.9300 .
C18 C19 1.376(8) .
C18 N2 1.440(8) .
C19 C20 1.360(8) .
C19 C22 1.503(7) .
C20 C21 1.382(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.369(8) .
C22 C23 1.381(8) .
C23 C24 1.394(8) .
C23 H23A 0.9300 .
C24 C25 1.372(8) .
C24 H24A 0.9300 .
C25 C26 1.374(8) .
C25 C28 1.511(8) .
C26 C27 1.375(8) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 O12 1.221(7) .
C28 O11 1.247(7) .
C29 N4 1.315(6) .
C29 C30 1.386(7) .
C29 H29A 0.9300 .
C30 C31 1.364(8) .
C30 H30A 0.9300 .
C31 C32 1.373(8) .
C31 C34 1.476(8) .
C32 C33 1.384(8) .
C32 H32A 0.9300 .
C33 N4 1.333(7) .
C33 H33A 0.9300 .
C34 C35 1.289(8) .
C34 H34A 0.9300 .
C35 C36 1.489(8) .
C35 H35A 0.9300 .
C36 C40 1.373(8) .
C36 C37 1.387(8) .
C37 C38 1.392(8) .
C37 H37A 0.9300 .
C38 N5 1.332(7) .
C38 H38A 0.9300 .
C39 N5 1.333(7) .
C39 C40 1.366(8) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 N3 1.321(6) .
C41 C42 1.379(7) .
C41 H41A 0.9300 .
C42 C43 1.366(7) .
C42 H42A 0.9300 .
C43 C44 1.387(7) .
C43 C46 1.460(7) .
C44 C45 1.381(7) .
C44 H44A 0.9300 .
C45 N3 1.333(6) .
C45 H45A 0.9300 .
C46 C46 1.307(10) 7_667
C46 H46A 0.9300 .
N5 Co2 2.059(5) 2_655
O3 Co1 2.008(3) 1_545
O4 Co2 1.954(4) 1_545
O11 Co2 1.979(4) 3_445
N2 O7 1.096(8) .
N2 O8 1.272(9) .
N1 O10 1.199(9) .
N1 O9 1.210(8) .
N1' O10' 1.202(19) .
N1' O9' 1.227(19) .
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
O1 C1 C2 C3 9.8(8) . .
O2 C1 C2 C3 -167.1(5) . .
O1 C1 C2 C7 -172.9(5) . .
O2 C1 C2 C7 10.2(8) . .
C7 C2 C3 C4 -4.1(8) . .
C1 C2 C3 C4 173.2(5) . .
C2 C3 C4 C5 2.4(9) . .
C2 C3 C4 N1 -177.9(6) . .
C3 C4 C5 C6 1.6(9) . .
N1 C4 C5 C6 -178.1(6) . .
C3 C4 C5 C8 -175.3(5) . .
N1 C4 C5 C8 4.9(9) . .
C4 C5 C6 C7 -3.9(9) . .
C8 C5 C6 C7 173.2(5) . .
C5 C6 C7 C2 2.1(9) . .
C3 C2 C7 C6 2.0(9) . .
C1 C2 C7 C6 -175.4(5) . .
C4 C5 C8 C13 134.9(7) . .
C6 C5 C8 C13 -42.0(8) . .
C4 C5 C8 C9 -44.9(9) . .
C6 C5 C8 C9 138.2(7) . .
C13 C8 C9 C10 -5.0(12) . .
C5 C8 C9 C10 174.8(7) . .
C13 C8 C9 N1' -138.8(17) . .
C5 C8 C9 N1' 41.1(19) . .
C8 C9 C10 C11 2.3(13) . .
N1' C9 C10 C11 136.3(18) . .
C9 C10 C11 C12 2.2(12) . .
C9 C10 C11 C14 -177.8(7) . .
C10 C11 C12 C13 -3.9(10) . .
C14 C11 C12 C13 176.1(6) . .
C11 C12 C13 C8 1.1(11) . .
C9 C8 C13 C12 3.3(11) . .
C5 C8 C13 C12 -176.5(6) . .
C10 C11 C14 O3 17.3(9) . .
C12 C11 C14 O3 -162.7(6) . .
C10 C11 C14 O4 -162.9(6) . .
C12 C11 C14 O4 17.1(9) . .
O3 Co1 C15 O6 -2.3(4) 1_565 .
O1 Co1 C15 O6 -177.6(3) . .
O5 Co1 C15 O6 173.6(6) . .
N3 Co1 C15 O6 88.7(3) . .
N4 Co1 C15 O6 -88.0(3) . .
O3 Co1 C15 O5 -176.0(3) 1_565 .
O1 Co1 C15 O5 8.7(4) . .
N3 Co1 C15 O5 -84.9(3) . .
N4 Co1 C15 O5 98.4(3) . .
O6 Co1 C15 O5 -173.6(6) . .
O3 Co1 C15 C16 135(2) 1_565 .
O1 Co1 C15 C16 -40(2) . .
O5 Co1 C15 C16 -49(2) . .
N3 Co1 C15 C16 -134(2) . .
N4 Co1 C15 C16 50(2) . .
O6 Co1 C15 C16 138(2) . .
O6 C15 C16 C17 -176.3(6) . .
O5 C15 C16 C17 6.1(8) . .
Co1 C15 C16 C17 50(2) . .
O6 C15 C16 C21 6.6(9) . .
O5 C15 C16 C21 -171.0(6) . .
Co1 C15 C16 C21 -127(2) . .
C21 C16 C17 C18 0.7(10) . .
C15 C16 C17 C18 -176.5(6) . .
C16 C17 C18 C19 1.0(10) . .
C16 C17 C18 N2 176.8(7) . .
C17 C18 C19 C20 -2.7(10) . .
N2 C18 C19 C20 -178.4(7) . .
C17 C18 C19 C22 176.2(6) . .
N2 C18 C19 C22 0.4(10) . .
C18 C19 C20 C21 2.8(10) . .
C22 C19 C20 C21 -176.1(6) . .
C19 C20 C21 C16 -1.2(11) . .
C17 C16 C21 C20 -0.6(10) . .
C15 C16 C21 C20 176.5(6) . .
C20 C19 C22 C27 73.1(8) . .
C18 C19 C22 C27 -105.7(7) . .
C20 C19 C22 C23 -104.5(8) . .
C18 C19 C22 C23 76.7(8) . .
C27 C22 C23 C24 0.6(9) . .
C19 C22 C23 C24 178.3(6) . .
C22 C23 C24 C25 -0.6(9) . .
C23 C24 C25 C26 0.1(9) . .
C23 C24 C25 C28 -173.3(6) . .
C24 C25 C26 C27 0.3(9) . .
C28 C25 C26 C27 173.7(6) . .
C23 C22 C27 C26 -0.3(9) . .
C19 C22 C27 C26 -177.9(6) . .
C25 C26 C27 C22 -0.2(10) . .
C24 C25 C28 O12 147.6(6) . .
C26 C25 C28 O12 -25.8(9) . .
C24 C25 C28 O11 -29.6(8) . .
C26 C25 C28 O11 157.0(6) . .
N4 C29 C30 C31 -0.8(10) . .
C29 C30 C31 C32 -0.3(9) . .
C29 C30 C31 C34 179.4(6) . .
C30 C31 C32 C33 1.0(10) . .
C34 C31 C32 C33 -178.7(6) . .
C31 C32 C33 N4 -0.8(11) . .
C30 C31 C34 C35 -175.6(7) . .
C32 C31 C34 C35 4.2(11) . .
C31 C34 C35 C36 178.9(6) . .
C34 C35 C36 C40 -168.7(7) . .
C34 C35 C36 C37 11.5(11) . .
C40 C36 C37 C38 -0.4(10) . .
C35 C36 C37 C38 179.4(6) . .
C36 C37 C38 N5 0.8(10) . .
N5 C39 C40 C36 0.6(11) . .
C37 C36 C40 C39 -0.2(10) . .
C35 C36 C40 C39 179.9(6) . .
N3 C41 C42 C43 1.1(10) . .
C41 C42 C43 C44 -1.9(9) . .
C41 C42 C43 C46 178.2(6) . .
C42 C43 C44 C45 0.4(9) . .
C46 C43 C44 C45 -179.8(6) . .
C43 C44 C45 N3 2.2(9) . .
C42 C43 C46 C46 -168.0(8) . 7_667
C44 C43 C46 C46 12.2(12) . 7_667
C42 C41 N3 C45 1.4(9) . .
C42 C41 N3 Co1 -175.4(5) . .
C44 C45 N3 C41 -3.0(9) . .
C44 C45 N3 Co1 174.0(5) . .
O3 Co1 N3 C41 21.4(5) 1_565 .
O1 Co1 N3 C41 130.1(5) . .
O5 Co1 N3 C41 -139.9(5) . .
N4 Co1 N3 C41 -42(3) . .
O6 Co1 N3 C41 -80.8(5) . .
C15 Co1 N3 C41 -110.3(5) . .
O3 Co1 N3 C45 -155.3(4) 1_565 .
O1 Co1 N3 C45 -46.6(4) . .
O5 Co1 N3 C45 43.4(4) . .
N4 Co1 N3 C45 142(3) . .
O6 Co1 N3 C45 102.5(4) . .
C15 Co1 N3 C45 73.0(4) . .
C30 C29 N4 C33 1.1(9) . .
C30 C29 N4 Co1 -171.0(5) . .
C32 C33 N4 C29 -0.3(9) . .
C32 C33 N4 Co1 172.0(5) . .
O3 Co1 N4 C29 -30.1(5) 1_565 .
O1 Co1 N4 C29 -138.9(5) . .
O5 Co1 N4 C29 131.0(5) . .
N3 Co1 N4 C29 33(3) . .
O6 Co1 N4 C29 72.2(5) . .
C15 Co1 N4 C29 101.7(5) . .
O3 Co1 N4 C33 158.2(5) 1_565 .
O1 Co1 N4 C33 49.4(5) . .
O5 Co1 N4 C33 -40.7(5) . .
N3 Co1 N4 C33 -139(3) . .
O6 Co1 N4 C33 -99.6(5) . .
C15 Co1 N4 C33 -70.0(5) . .
C37 C38 N5 C39 -0.5(9) . .
C37 C38 N5 Co2 -174.7(5) . 2_655
C40 C39 N5 C38 -0.3(10) . .
C40 C39 N5 Co2 173.7(5) . 2_655
O2 C1 O1 Co1 -87.0(8) . .
C2 C1 O1 Co1 96.2(7) . .
O3 Co1 O1 C1 88.2(7) 1_565 .
O5 Co1 O1 C1 -91.2(7) . .
N3 Co1 O1 C1 -1.5(7) . .
N4 Co1 O1 C1 178.0(7) . .
O6 Co1 O1 C1 -97.7(7) . .
C15 Co1 O1 C1 -95.5(7) . .
O1 C1 O2 Co2 -13.0(7) . .
C2 C1 O2 Co2 163.9(4) . .
O4 Co2 O2 C1 68.4(4) 1_565 .
O11 Co2 O2 C1 -179.0(4) 3 .
N5 Co2 O2 C1 -50.6(4) 2_655 .
O4 C14 O3 Co1 7.3(9) . 1_545
C11 C14 O3 Co1 -172.9(4) . 1_545
O3 C14 O4 Co2 37.2(11) . 1_545
C11 C14 O4 Co2 -142.6(6) . 1_545
O6 C15 O5 Co1 -7.1(6) . .
C16 C15 O5 Co1 170.4(4) . .
O3 Co1 O5 C15 9.4(7) 1_565 .
O1 Co1 O5 C15 -172.4(3) . .
N3 Co1 O5 C15 95.7(4) . .
N4 Co1 O5 C15 -80.8(4) . .
O6 Co1 O5 C15 3.7(3) . .
O5 C15 O6 Co1 6.3(5) . .
C16 C15 O6 Co1 -171.1(5) . .
O3 Co1 O6 C15 178.2(3) 1_565 .
O1 Co1 O6 C15 4.0(5) . .
O5 Co1 O6 C15 -3.7(3) . .
N3 Co1 O6 C15 -92.3(3) . .
N4 Co1 O6 C15 89.9(3) . .
O12 C28 O11 Co2 -1.8(8) . 3_445
C25 C28 O11 Co2 175.3(4) . 3_445
C19 C18 N2 O7 34.9(15) . .
C17 C18 N2 O7 -141.1(11) . .
C19 C18 N2 O8 -135.8(8) . .
C17 C18 N2 O8 48.2(11) . .
C3 C4 N1 O10 -59.6(11) . .
C5 C4 N1 O10 120.1(9) . .
C3 C4 N1 O9 122.4(7) . .
C5 C4 N1 O9 -57.8(10) . .
C10 C9 N1' O10' 123(3) . .
C8 C9 N1' O10' -98(3) . .
C10 C9 N1' O9' -36(8) . .
C8 C9 N1' O9' 102(8) . .
