#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/67/4506771.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_4506771
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Construction of Metal--Organic Frameworks Based on Two Neutral
 Tetradentate Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4911
_journal_paper_doi               10.1021/cg300803n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C40 H32 Co N4 O8'
_chemical_formula_sum            'C40 H32 Co N4 O8'
_chemical_formula_weight         755.63
_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                 94.390(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1863(18)
_cell_length_b                   21.024(3)
_cell_length_c                   11.6070(15)
_cell_measurement_reflns_used    10813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.298
_cell_measurement_theta_min      2.394
_cell_volume                     3451.7(8)
_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_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24092
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     940
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                6896
_reflns_number_total             8604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300803n_si_002.cif
_cod_data_source_block           7
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4506771
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
C1 C 0.12133(18) 0.90295(13) 0.7592(2) 0.0364(5) Uani 1 1 d U
H1 H 0.0971 0.8716 0.8052 0.044 Uiso 1 1 calc R
C2 C 0.20421(18) 0.89085(14) 0.7106(2) 0.0392(5) Uani 1 1 d U
H2 H 0.2347 0.8520 0.7235 0.047 Uiso 1 1 calc R
C3 C 0.24293(17) 0.93677(13) 0.6419(2) 0.0342(5) Uani 1 1 d U
C4 C 0.19471(18) 0.99350(14) 0.6280(2) 0.0384(5) Uani 1 1 d U
H4 H 0.2185 1.0260 0.5843 0.046 Uiso 1 1 calc R
C5 C 0.11063(17) 1.00201(12) 0.6794(2) 0.0346(5) Uani 1 1 d U
H5 H 0.0789 1.0405 0.6684 0.042 Uiso 1 1 calc R
C6 C 0.33176(17) 0.92516(14) 0.5854(2) 0.0373(5) Uani 1 1 d U
C7 C 0.39833(18) 0.88248(15) 0.6356(3) 0.0437(6) Uani 1 1 d U
H7 H 0.3876 0.8634 0.7057 0.052 Uiso 1 1 calc R
C8 C 0.48058(19) 0.86790(15) 0.5824(3) 0.0460(6) Uani 1 1 d U
C9 C 0.49795(19) 0.89905(15) 0.4814(3) 0.0438(6) Uani 1 1 d U
H9 H 0.5535 0.8912 0.4461 0.053 Uiso 1 1 calc R
C10 C 0.43241(19) 0.94199(14) 0.4331(2) 0.0401(5) Uani 1 1 d U
C11 C 0.34932(19) 0.95527(14) 0.4822(2) 0.0385(5) Uani 1 1 d U
H11 H 0.3058 0.9837 0.4472 0.046 Uiso 1 1 calc R
C12 C 0.5451(2) 0.81913(17) 0.6383(3) 0.0537(7) Uani 1 1 d U
C13 C 0.5136(3) 0.7733(2) 0.7087(4) 0.0694(8) Uani 1 1 d U
H13 H 0.4498 0.7714 0.7218 0.083 Uiso 1 1 calc R
C14 C 0.5756(3) 0.7295(2) 0.7609(4) 0.0796(10) Uani 1 1 d U
H14 H 0.5517 0.7006 0.8118 0.096 Uiso 1 1 calc R
C15 C 0.6945(3) 0.7694(3) 0.6759(5) 0.0962(11) Uani 1 1 d U
H15 H 0.7581 0.7686 0.6616 0.115 Uiso 1 1 calc R
C16 C 0.6392(2) 0.8169(2) 0.6226(4) 0.0789(9) Uani 1 1 d U
H16 H 0.6662 0.8471 0.5766 0.095 Uiso 1 1 calc R
C17 C 0.46309(19) 0.94340(13) 0.2340(2) 0.0389(5) Uani 1 1 d U
C18 C 0.5419(2) 0.95763(14) 0.1769(2) 0.0403(6) Uani 1 1 d U
H18 H 0.5866 0.9863 0.2086 0.048 Uiso 1 1 calc R
C19 C 0.55429(18) 0.92851(13) 0.0707(2) 0.0376(5) Uani 1 1 d U
C20 C 0.48659(18) 0.88532(14) 0.0267(2) 0.0407(5) Uani 1 1 d U
H20 H 0.4945 0.8658 -0.0438 0.049 Uiso 1 1 calc R
C21 C 0.40744(18) 0.87047(13) 0.0850(3) 0.0401(5) Uani 1 1 d U
C22 C 0.39556(18) 0.90097(13) 0.1894(2) 0.0407(5) Uani 1 1 d U
H22 H 0.3423 0.8928 0.2290 0.049 Uiso 1 1 calc R
C23 C 0.33855(19) 0.82199(14) 0.0372(3) 0.0433(6) Uani 1 1 d U
C24 C 0.3653(2) 0.77267(16) -0.0307(3) 0.0513(7) Uani 1 1 d U
H24 H 0.4276 0.7702 -0.0503 0.062 Uiso 1 1 calc R
C25 C 0.3015(2) 0.72699(17) -0.0702(3) 0.0571(7) Uani 1 1 d U
H25 H 0.3221 0.6951 -0.1177 0.069 Uiso 1 1 calc R
C26 C 0.1860(2) 0.77391(18) 0.0195(4) 0.0660(8) Uani 1 1 d U
H26 H 0.1234 0.7752 0.0380 0.079 Uiso 1 1 calc R
C27 C 0.2446(2) 0.82235(17) 0.0607(3) 0.0585(7) Uani 1 1 d U
H27 H 0.2210 0.8551 0.1040 0.070 Uiso 1 1 calc R
C28 C 0.63979(17) 0.94241(13) 0.0077(2) 0.0367(5) Uani 1 1 d U
C29 C 0.7184(2) 0.97175(16) 0.0601(3) 0.0498(7) Uani 1 1 d U
H29 H 0.7180 0.9851 0.1364 0.060 Uiso 1 1 calc R
C30 C 0.79750(19) 0.98163(16) 0.0014(3) 0.0475(7) Uani 1 1 d U
H30 H 0.8490 1.0019 0.0398 0.057 Uiso 1 1 calc R
C31 C 0.7272(2) 0.93817(17) -0.1606(3) 0.0495(7) Uani 1 1 d U
H31 H 0.7286 0.9271 -0.2380 0.059 Uiso 1 1 calc R
C32 C 0.6451(2) 0.92701(17) -0.1077(3) 0.0510(7) Uani 1 1 d U
H32 H 0.5932 0.9091 -0.1495 0.061 Uiso 1 1 calc R
C33 C -0.08588(17) 0.85609(10) 0.63777(19) 0.0291(5) Uani 1 1 d U
C34 C -0.06664(17) 0.78634(10) 0.61966(19) 0.0293(5) Uani 1 1 d U
C35 C -0.08776(19) 0.75840(11) 0.5126(2) 0.0342(5) Uani 1 1 d U
H35 H -0.1143 0.7827 0.4516 0.041 Uiso 1 1 calc R
C36 C -0.06949(18) 0.69435(11) 0.4961(2) 0.0322(5) Uani 1 1 d U
H36 H -0.0859 0.6756 0.4248 0.039 Uiso 1 1 calc R
C37 C -0.02689(16) 0.65816(10) 0.58540(19) 0.0263(4) Uani 1 1 d U
C38 C -0.00655(19) 0.68584(11) 0.6935(2) 0.0353(5) Uani 1 1 d U
H38 H 0.0205 0.6617 0.7545 0.042 Uiso 1 1 calc R
C39 C -0.02689(19) 0.74945(11) 0.7096(2) 0.0356(5) Uani 1 1 d U
H39 H -0.0136 0.7677 0.7819 0.043 Uiso 1 1 calc R
C40 C 0.00420(15) 0.59093(10) 0.56405(19) 0.0240(4) Uani 1 1 d U
Co1 Co -0.063264(19) 0.965801(13) 0.81427(2) 0.02208(12) Uani 1 1 d .
N1 N 0.07298(14) 0.95752(10) 0.74412(18) 0.0302(4) Uani 1 1 d .
N2 N 0.6649(2) 0.7258(2) 0.7440(4) 0.0982(14) Uani 1 1 d .
N3 N 0.21163(19) 0.72586(14) -0.0441(3) 0.0616(8) Uani 1 1 d .
N4 N 0.80440(15) 0.96376(9) -0.10786(19) 0.0307(4) Uani 1 1 d .
O1 O 0.45120(15) 0.97661(10) 0.33510(19) 0.0474(5) Uani 1 1 d .
O2 O -0.09107(12) 0.87479(7) 0.73966(14) 0.0298(4) Uani 1 1 d .
O3 O -0.09424(17) 0.89089(8) 0.54944(16) 0.0500(5) Uani 1 1 d .
O4 O 0.00188(12) 0.57223(7) 0.46177(14) 0.0305(4) Uani 1 1 d .
O5 O 0.03434(13) 0.55958(7) 0.65048(14) 0.0333(4) Uani 1 1 d .
O1W O -0.13132(12) 1.00018(8) 0.65774(14) 0.0324(4) Uani 1 1 d D
H1W H -0.1248 0.9744 0.6060 0.049 Uiso 1 1 calc RD
H1BW H -0.1194 1.0399 0.6578 0.18(3) Uiso 1 1 d RD
O2W O 0.91636(15) 0.38563(9) 0.06460(18) 0.0510(5) Uani 1 1 d .
H2WA H 0.8901 0.3494 0.0683 0.077 Uiso 1 1 d R
H2WB H 0.9228 0.3949 -0.0056 0.077 Uiso 1 1 d R
O3W O 0.2714(3) 0.37060(18) 0.1117(4) 0.1287(15) Uani 1 1 d .
H3WB H 0.2683 0.3422 0.1634 0.193 Uiso 1 1 d R
H3WA H 0.2264 0.3654 0.0598 0.193 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
N1 C1 C2 123.6(2) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.8(2) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 116.9(2) . .
C4 C3 C6 121.4(2) . .
C2 C3 C6 121.6(2) . .
C3 C4 C5 119.8(2) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 123.1(2) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C11 C6 C7 119.4(2) . .
C11 C6 C3 121.2(2) . .
C7 C6 C3 119.4(2) . .
C8 C7 C6 121.2(3) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C9 C8 C7 118.7(3) . .
C9 C8 C12 123.5(3) . .
C7 C8 C12 117.7(3) . .
C8 C9 C10 119.7(2) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 122.3(3) . .
C11 C10 O1 117.1(3) . .
C9 C10 O1 120.5(2) . .
C10 C11 C6 118.6(3) . .
C10 C11 H11 120.7 . .
C6 C11 H11 120.7 . .
C13 C12 C16 115.3(4) . .
C13 C12 C8 122.0(3) . .
C16 C12 C8 122.8(3) . .
C12 C13 C14 120.5(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
N2 C14 C13 124.8(4) . .
N2 C14 H14 117.6 . .
C13 C14 H14 117.6 . .
N2 C15 C16 125.5(4) . .
N2 C15 H15 117.2 . .
C16 C15 H15 117.2 . .
C12 C16 C15 119.5(4) . .
C12 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C22 121.7(2) . .
C18 C17 O1 117.0(2) . .
C22 C17 O1 121.1(2) . .
C17 C18 C19 119.4(2) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 118.7(2) . .
C20 C19 C28 120.8(2) . .
C18 C19 C28 120.5(2) . .
C21 C20 C19 121.9(2) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 118.4(2) . .
C20 C21 C23 120.2(2) . .
C22 C21 C23 121.3(2) . .
C17 C22 C21 119.8(2) . .
C17 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C23 C27 115.5(3) . .
C24 C23 C21 121.9(2) . .
C27 C23 C21 122.6(3) . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
N3 C25 C24 123.6(3) . .
N3 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
N3 C26 C27 125.2(3) . .
N3 C26 H26 117.4 . .
C27 C26 H26 117.4 . .
C23 C27 C26 119.5(3) . .
C23 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C29 C28 C32 115.4(2) . .
C29 C28 C19 122.3(2) . .
C32 C28 C19 122.3(2) . .
C30 C29 C28 121.0(3) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
N4 C30 C29 123.5(3) . .
N4 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
N4 C31 C32 124.0(3) . .
N4 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C31 C32 C28 120.1(3) . .
C31 C32 H32 120.0 . .
C28 C32 H32 120.0 . .
O2 C33 O3 125.3(2) . .
O2 C33 C34 117.4(2) . .
O3 C33 C34 117.3(2) . .
C39 C34 C35 119.0(2) . .
C39 C34 C33 120.4(2) . .
C35 C34 C33 120.5(2) . .
C34 C35 C36 120.4(2) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C37 C36 C35 120.3(2) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 119.5(2) . .
C36 C37 C40 120.5(2) . .
C38 C37 C40 119.8(2) . .
C39 C38 C37 119.6(2) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C34 C39 C38 121.1(2) . .
C34 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
O5 C40 O4 125.5(2) . .
O5 C40 C37 116.73(19) . .
O4 C40 C37 117.71(19) . .
O4 Co1 O5 97.95(7) 4_576 2_556
O4 Co1 O1W 176.91(6) 4_576 .
O5 Co1 O1W 85.07(7) 2_556 .
O4 Co1 O2 92.69(6) 4_576 .
O5 Co1 O2 167.46(7) 2_556 .
O1W Co1 O2 84.23(7) . .
O4 Co1 N4 89.62(8) 4_576 1_456
O5 Co1 N4 95.94(7) 2_556 1_456
O1W Co1 N4 90.69(8) . 1_456
O2 Co1 N4 90.72(7) . 1_456
O4 Co1 N1 85.64(7) 4_576 .
O5 Co1 N1 88.94(8) 2_556 .
O1W Co1 N1 93.81(7) . .
O2 Co1 N1 85.26(7) . .
N4 Co1 N1 173.63(8) 1_456 .
C5 N1 C1 116.7(2) . .
C5 N1 Co1 124.26(17) . .
C1 N1 Co1 118.88(16) . .
C15 N2 C14 114.4(4) . .
C26 N3 C25 115.0(3) . .
C31 N4 C30 115.8(2) . .
C31 N4 Co1 122.11(18) . 1_654
C30 N4 Co1 121.69(18) . 1_654
C17 O1 C10 118.1(2) . .
C33 O2 Co1 130.12(15) . .
C40 O4 Co1 153.68(16) . 4_575
C40 O5 Co1 136.03(15) . 2_546
Co1 O1W H1W 109.5 . .
Co1 O1W H1BW 104.9 . .
H1W O1W H1BW 127.9 . .
H2WA O2W H2WB 109.5 . .
H3WB O3W H3WA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(3) .
C1 C2 1.366(3) .
C1 H1 0.9300 .
C2 C3 1.392(4) .
C2 H2 0.9300 .
C3 C4 1.378(4) .
C3 C6 1.484(3) .
C4 C5 1.385(3) .
C4 H4 0.9300 .
C5 N1 1.336(3) .
C5 H5 0.9300 .
C6 C11 1.395(4) .
C6 C7 1.397(4) .
C7 C8 1.395(4) .
C7 H7 0.9300 .
C8 C9 1.381(4) .
C8 C12 1.490(5) .
C9 C10 1.384(4) .
C9 H9 0.9300 .
C10 C11 1.377(4) .
C10 O1 1.393(3) .
C11 H11 0.9300 .
C12 C13 1.361(5) .
C12 C16 1.362(4) .
C13 C14 1.381(6) .
C13 H13 0.9300 .
C14 N2 1.298(5) .
C14 H14 0.9300 .
C15 N2 1.301(6) .
C15 C16 1.386(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.376(3) .
C17 C22 1.381(4) .
C17 O1 1.386(3) .
C18 C19 1.399(4) .
C18 H18 0.9300 .
C19 C20 1.390(4) .
C19 C28 1.492(3) .
C20 C21 1.390(3) .
C20 H20 0.9300 .
C21 C22 1.393(4) .
C21 C23 1.490(4) .
C22 H22 0.9300 .
C23 C24 1.373(4) .
C23 C27 1.381(4) .
C24 C25 1.374(4) .
C24 H24 0.9300 .
C25 N3 1.333(4) .
C25 H25 0.9300 .
C26 N3 1.318(5) .
C26 C27 1.376(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.375(4) .
C28 C32 1.386(4) .
C29 C30 1.372(4) .
C29 H29 0.9300 .
C30 N4 1.333(3) .
C30 H30 0.9300 .
C31 N4 1.327(3) .
C31 C32 1.378(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O2 1.254(3) .
C33 O3 1.258(3) .
C33 C34 1.509(3) .
C34 C39 1.385(3) .
C34 C35 1.386(3) .
C35 C36 1.387(3) .
C35 H35 0.9300 .
C36 C37 1.387(3) .
C36 H36 0.9300 .
C37 C38 1.393(3) .
C37 C40 1.507(3) .
C38 C39 1.384(3) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O5 1.248(3) .
C40 O4 1.249(3) .
Co1 O4 2.0451(16) 4_576
Co1 O5 2.0487(16) 2_556
Co1 O1W 2.1183(17) .
Co1 O2 2.1247(15) .
Co1 N4 2.145(2) 1_456
Co1 N1 2.161(2) .
N4 Co1 2.145(2) 1_654
O4 Co1 2.0451(16) 4_575
O5 Co1 2.0487(16) 2_546
O1W H1W 0.8200 .
O1W H1BW 0.8530 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3W H3WB 0.8500 .
O3W H3WA 0.8500 .
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
N1 C1 C2 C3 0.4(4) . .
C1 C2 C3 C4 0.9(4) . .
C1 C2 C3 C6 -178.7(2) . .
C2 C3 C4 C5 -1.4(4) . .
C6 C3 C4 C5 178.2(2) . .
C3 C4 C5 N1 0.6(4) . .
C4 C3 C6 C11 -28.1(4) . .
C2 C3 C6 C11 151.5(3) . .
C4 C3 C6 C7 153.0(3) . .
C2 C3 C6 C7 -27.4(4) . .
C11 C6 C7 C8 -2.1(4) . .
C3 C6 C7 C8 176.9(3) . .
C6 C7 C8 C9 3.4(4) . .
C6 C7 C8 C12 -176.6(3) . .
C7 C8 C9 C10 -2.4(4) . .
C12 C8 C9 C10 177.6(3) . .
C8 C9 C10 C11 0.1(4) . .
C8 C9 C10 O1 176.2(3) . .
C9 C10 C11 C6 1.2(4) . .
O1 C10 C11 C6 -175.0(2) . .
C7 C6 C11 C10 -0.2(4) . .
C3 C6 C11 C10 -179.2(2) . .
C9 C8 C12 C13 -155.0(4) . .
C7 C8 C12 C13 24.9(5) . .
C9 C8 C12 C16 24.7(5) . .
C7 C8 C12 C16 -155.3(4) . .
C16 C12 C13 C14 1.4(6) . .
C8 C12 C13 C14 -178.8(4) . .
C12 C13 C14 N2 -3.7(8) . .
C13 C12 C16 C15 1.0(7) . .
C8 C12 C16 C15 -178.8(4) . .
N2 C15 C16 C12 -1.7(9) . .
C22 C17 C18 C19 0.1(5) . .
O1 C17 C18 C19 -175.9(3) . .
C17 C18 C19 C20 -0.7(4) . .
C17 C18 C19 C28 -179.2(3) . .
C18 C19 C20 C21 0.1(4) . .
C28 C19 C20 C21 178.5(3) . .
C19 C20 C21 C22 1.2(5) . .
C19 C20 C21 C23 -177.5(3) . .
C18 C17 C22 C21 1.3(5) . .
O1 C17 C22 C21 177.1(3) . .
C20 C21 C22 C17 -1.9(4) . .
C23 C21 C22 C17 176.9(3) . .
C20 C21 C23 C24 28.5(5) . .
C22 C21 C23 C24 -150.2(3) . .
C20 C21 C23 C27 -153.5(3) . .
C22 C21 C23 C27 27.8(5) . .
C27 C23 C24 C25 -0.8(5) . .
C21 C23 C24 C25 177.4(3) . .
C23 C24 C25 N3 -1.8(6) . .
C24 C23 C27 C26 2.1(5) . .
C21 C23 C27 C26 -176.0(3) . .
N3 C26 C27 C23 -1.1(7) . .
C20 C19 C28 C29 -163.5(3) . .
C18 C19 C28 C29 14.9(5) . .
C20 C19 C28 C32 17.0(5) . .
C18 C19 C28 C32 -164.6(3) . .
C32 C28 C29 C30 -3.1(5) . .
C19 C28 C29 C30 177.3(3) . .
C28 C29 C30 N4 -0.4(5) . .
N4 C31 C32 C28 -0.4(6) . .
C29 C28 C32 C31 3.4(5) . .
C19 C28 C32 C31 -177.0(3) . .
O2 C33 C34 C39 -20.2(4) . .
O3 C33 C34 C39 159.0(3) . .
O2 C33 C34 C35 160.4(2) . .
O3 C33 C34 C35 -20.5(4) . .
C39 C34 C35 C36 0.2(4) . .
C33 C34 C35 C36 179.6(2) . .
C34 C35 C36 C37 -2.2(4) . .
C35 C36 C37 C38 3.0(4) . .
C35 C36 C37 C40 -172.3(2) . .
C36 C37 C38 C39 -1.6(4) . .
C40 C37 C38 C39 173.7(2) . .
C35 C34 C39 C38 1.2(4) . .
C33 C34 C39 C38 -178.3(2) . .
C37 C38 C39 C34 -0.4(4) . .
C36 C37 C40 O5 -173.9(2) . .
C38 C37 C40 O5 10.8(3) . .
C36 C37 C40 O4 9.3(3) . .
C38 C37 C40 O4 -166.0(2) . .
C4 C5 N1 C1 0.8(4) . .
C4 C5 N1 Co1 -174.8(2) . .
C2 C1 N1 C5 -1.3(4) . .
C2 C1 N1 Co1 174.5(2) . .
O4 Co1 N1 C5 -138.0(2) 4_576 .
O5 Co1 N1 C5 -39.9(2) 2_556 .
O1W Co1 N1 C5 45.0(2) . .
O2 Co1 N1 C5 128.9(2) . .
N4 Co1 N1 C5 180(41) 1_456 .
O4 Co1 N1 C1 46.52(19) 4_576 .
O5 Co1 N1 C1 144.6(2) 2_556 .
O1W Co1 N1 C1 -130.44(19) . .
O2 Co1 N1 C1 -46.56(19) . .
N4 Co1 N1 C1 4.4(8) 1_456 .
C16 C15 N2 C14 -0.2(9) . .
C13 C14 N2 C15 2.9(8) . .
C27 C26 N3 C25 -1.4(6) . .
C24 C25 N3 C26 2.8(6) . .
C32 C31 N4 C30 -3.1(5) . .
C32 C31 N4 Co1 169.7(3) . 1_654
C29 C30 N4 C31 3.5(5) . .
C29 C30 N4 Co1 -169.3(3) . 1_654
C18 C17 O1 C10 -130.1(3) . .
C22 C17 O1 C10 53.9(4) . .
C11 C10 O1 C17 -120.7(3) . .
C9 C10 O1 C17 62.9(3) . .
O3 C33 O2 Co1 -26.0(4) . .
C34 C33 O2 Co1 153.07(16) . .
O4 Co1 O2 C33 -139.6(2) 4_576 .
O5 Co1 O2 C33 8.6(4) 2_556 .
O1W Co1 O2 C33 40.2(2) . .
N4 Co1 O2 C33 130.8(2) 1_456 .
N1 Co1 O2 C33 -54.2(2) . .
O5 C40 O4 Co1 98.1(4) . 4_575
C37 C40 O4 Co1 -85.4(4) . 4_575
O4 C40 O5 Co1 -17.0(4) . 2_546
C37 C40 O5 Co1 166.47(16) . 2_546
