#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:08:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179615 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/79/4507922.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_4507922
loop_
_publ_author_name
'Yao, Xiao-Qiang'
'Hu, Jin-Song'
'Zhang, Ming-Dao'
'Qin, Ling'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Chiral and Noncentrosymmetric Metal--Organic Frameworks Featuring a 2D
 → 3D Parallel/Parallel Inclined Subpolycatenation
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3381
_journal_paper_doi               10.1021/cg400182u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C32 H31 Co N8 O6'
_chemical_formula_weight         682.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 107.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.153(2)
_cell_length_b                   15.103(2)
_cell_length_c                   9.0264(14)
_cell_measurement_temperature    291(2)
_cell_volume                     3539.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9557
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.8642
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0620
_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)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                3929
_reflns_number_total             5049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400182u_si_002.cif
_cod_data_source_block           complex3
_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 
;
_cod_original_cell_volume        3538.9(8)
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               4507922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7899(2) 0.8413(4) 0.4264(7) 0.0522(14) Uani 1 1 d . . .
H1 H 0.7649 0.8082 0.3555 0.063 Uiso 1 1 calc R . .
C2 C 0.8406(2) 0.8334(5) 0.4487(7) 0.0589(17) Uani 1 1 d . . .
H2 H 0.8569 0.7959 0.3961 0.071 Uiso 1 1 calc R . .
C3 C 0.82469(18) 0.9304(4) 0.6029(6) 0.0431(13) Uani 1 1 d . . .
H3 H 0.8297 0.9723 0.6814 0.052 Uiso 1 1 calc R . .
C4 C 0.7439(2) 1.0526(5) 0.2453(7) 0.0560(15) Uani 1 1 d . . .
H4 H 0.7697 1.0121 0.2452 0.067 Uiso 1 1 calc R . .
C5 C 0.7300(2) 1.1193(5) 0.1474(8) 0.0612(17) Uani 1 1 d . . .
H5 H 0.7440 1.1338 0.0680 0.073 Uiso 1 1 calc R . .
C6 C 0.6843(2) 1.1210(4) 0.3062(7) 0.0569(16) Uani 1 1 d . . .
H6 H 0.6606 1.1384 0.3569 0.068 Uiso 1 1 calc R . .
C7 C 0.6789(2) 0.7982(5) 0.6773(7) 0.0467(14) Uani 1 1 d . . .
H7 H 0.6768 0.7638 0.5903 0.056 Uiso 1 1 calc R . .
C8 C 0.6734(2) 0.8376(4) 0.9045(7) 0.0553(15) Uani 1 1 d . . .
H8 H 0.6675 0.8380 1.0009 0.066 Uiso 1 1 calc R . .
C9 C 0.6925(2) 0.9053(4) 0.8352(7) 0.0538(15) Uani 1 1 d . . .
H9 H 0.7020 0.9608 0.8790 0.065 Uiso 1 1 calc R . .
C10 C 0.6284(2) 0.8922(5) 0.3038(7) 0.0562(16) Uani 1 1 d . . .
C15 C 0.91725(19) 0.9050(4) 0.6314(6) 0.0365(11) Uani 1 1 d . . .
C16 C 0.93402(19) 0.9888(4) 0.6984(6) 0.0403(13) Uani 1 1 d . . .
H16 H 0.9108 1.0349 0.6918 0.048 Uiso 1 1 calc R . .
C17 C 0.98625(19) 1.0001(4) 0.7743(6) 0.0400(11) Uani 1 1 d . . .
H17 H 0.9978 1.0542 0.8205 0.048 Uiso 1 1 calc R . .
C18 C 1.02096(17) 0.9327(3) 0.7822(5) 0.0362(12) Uani 1 1 d . . .
C19 C 1.00397(19) 0.8524(4) 0.7083(6) 0.0440(13) Uani 1 1 d . . .
H19 H 1.0275 0.8079 0.7068 0.053 Uiso 1 1 calc R . .
C20 C 0.95156(18) 0.8395(4) 0.6367(6) 0.0406(12) Uani 1 1 d . . .
H20 H 0.9400 0.7850 0.5920 0.049 Uiso 1 1 calc R . .
C21 C 1.09721(19) 1.0261(4) 0.8462(6) 0.0388(12) Uani 1 1 d . . .
C22 C 1.0945(2) 1.0582(4) 0.6998(7) 0.0511(14) Uani 1 1 d . . .
H22 H 1.0773 1.0260 0.6120 0.061 Uiso 1 1 calc R . .
C23 C 1.1175(2) 1.1385(4) 0.6844(6) 0.0491(14) Uani 1 1 d . . .
H23 H 1.1157 1.1600 0.5864 0.059 Uiso 1 1 calc R . .
C24 C 1.14329(19) 1.1867(4) 0.8155(6) 0.0404(12) Uani 1 1 d . . .
C25 C 1.1460(2) 1.1545(4) 0.9619(7) 0.0581(17) Uani 1 1 d . . .
H25 H 1.1632 1.1867 1.0496 0.070 Uiso 1 1 calc R . .
C26 C 1.1230(2) 1.0742(4) 0.9773(6) 0.0522(16) Uani 1 1 d . . .
H26 H 1.1248 1.0527 1.0753 0.063 Uiso 1 1 calc R . .
C27 C 1.10319(19) 0.8763(4) 0.9460(6) 0.0391(12) Uani 1 1 d . . .
C28 C 1.1555(2) 0.8674(4) 0.9563(7) 0.0473(14) Uani 1 1 d . . .
H28 H 1.1710 0.9085 0.9076 0.057 Uiso 1 1 calc R . .
C29 C 1.1835(2) 0.8000(4) 1.0357(7) 0.0513(15) Uani 1 1 d . . .
H29 H 1.2183 0.7965 1.0427 0.062 Uiso 1 1 calc R . .
C30 C 1.1621(2) 0.7360(4) 1.1072(6) 0.0422(12) Uani 1 1 d . . .
C31 C 1.11166(19) 0.7468(4) 1.1057(6) 0.0436(13) Uani 1 1 d . . .
H31 H 1.0968 0.7065 1.1579 0.052 Uiso 1 1 calc R . .
C32 C 1.08303(19) 0.8164(4) 1.0280(6) 0.0412(12) Uani 1 1 d . . .
H32 H 1.0493 0.8233 1.0306 0.049 Uiso 1 1 calc R . .
C11A C 0.5812(12) 0.871(2) 0.200(2) 0.054(4) Uani 0.59(3) 1 d P A 1
H11A H 0.5865 0.8177 0.1475 0.065 Uiso 0.59(3) 1 calc PR A 1
H11B H 0.5739 0.9179 0.1219 0.065 Uiso 0.59(3) 1 calc PR A 1
C12A C 0.5336(6) 0.8582(16) 0.2424(15) 0.064(5) Uani 0.59(3) 1 d P A 1
H12A H 0.5052 0.8452 0.1510 0.076 Uiso 0.59(3) 1 calc PR A 1
H12B H 0.5252 0.9112 0.2908 0.076 Uiso 0.59(3) 1 calc PR A 1
C13A C 0.5428(7) 0.7809(17) 0.355(3) 0.071(6) Uani 0.59(3) 1 d P A 1
H13A H 0.5742 0.7892 0.4393 0.085 Uiso 0.59(3) 1 calc PR A 1
H13B H 0.5451 0.7256 0.3030 0.085 Uiso 0.59(3) 1 calc PR A 1
C14A C 0.4921(8) 0.7816(17) 0.4193(19) 0.074(5) Uani 0.59(3) 1 d P . 1
H14I H 0.4715 0.8339 0.3814 0.089 Uiso 0.59(3) 1 calc PR A 1
H14J H 0.4711 0.7298 0.3814 0.089 Uiso 0.59(3) 1 calc PR A 1
C11B C 0.577(2) 0.869(4) 0.155(4) 0.054(4) Uani 0.41(3) 1 d P A 2
H11C H 0.5859 0.8414 0.0702 0.065 Uiso 0.41(3) 1 d PR A 2
H11D H 0.5582 0.9219 0.1188 0.065 Uiso 0.41(3) 1 d PR A 2
C12B C 0.5468(9) 0.807(2) 0.241(3) 0.070(7) Uani 0.41(3) 1 d P A 2
H12C H 0.5123 0.8008 0.1696 0.085 Uiso 0.41(3) 1 calc PR A 2
H12D H 0.5626 0.7487 0.2463 0.085 Uiso 0.41(3) 1 calc PR A 2
C13B C 0.5395(10) 0.823(2) 0.400(3) 0.064(7) Uani 0.41(3) 1 d P A 2
H13C H 0.5199 0.8760 0.3979 0.076 Uiso 0.41(3) 1 d PR A 2
H13D H 0.5720 0.8283 0.4788 0.076 Uiso 0.41(3) 1 d PR A 2
C14B C 0.5077(9) 0.7440(19) 0.421(3) 0.055(6) Uani 0.41(3) 1 d P . 2
H14E H 0.4757 0.7396 0.3402 0.082 Uiso 0.41(3) 1 d PR A 2
H14F H 0.5279 0.6919 0.4213 0.082 Uiso 0.41(3) 1 d PR A 2
Co1 Co 0.70900(2) 0.95816(5) 0.51539(8) 0.0441(2) Uani 1 1 d . . .
N1 N 0.77956(15) 0.9041(3) 0.5210(5) 0.0379(10) Uani 1 1 d . A .
N2 N 0.86360(14) 0.8913(3) 0.5638(5) 0.0379(10) Uani 1 1 d . . .
N3 N 0.71515(18) 1.0512(4) 0.3472(6) 0.0507(12) Uani 1 1 d . A .
N4 N 0.69124(16) 1.1630(3) 0.1844(5) 0.0469(12) Uani 1 1 d . . .
N5 N 0.69560(18) 0.8796(3) 0.6936(6) 0.0492(12) Uani 1 1 d . A .
N6 N 0.66492(17) 0.7696(3) 0.7996(5) 0.0417(10) Uani 1 1 d . . .
N7 N 1.07351(15) 0.9458(4) 0.8619(5) 0.0485(12) Uani 1 1 d . . .
N8 N 0.7199(2) 1.1074(4) 0.7149(6) 0.0590(13) Uani 1 1 d . . .
O1 O 0.62894(13) 0.9560(4) 0.3938(5) 0.0605(10) Uani 1 1 d . A .
O2 O 0.66831(17) 0.8485(3) 0.3182(5) 0.0616(11) Uani 1 1 d . A .
O3 O 0.75283(18) 1.0559(3) 0.6922(5) 0.066 Uani 1 1 d . A .
O4 O 0.67624(19) 1.0861(4) 0.6444(6) 0.0671(13) Uani 1 1 d . A .
O5 O 0.73161(17) 1.1715(3) 0.7912(5) 0.065 Uani 1 1 d . A .
O1W O 0.9315(4) 0.6051(7) 0.6143(12) 0.058(3) Uani 0.40 1 d P . .
H1X H 0.9184 0.5580 0.6378 0.069 Uiso 0.40 1 d PR . .
H1Y H 0.9451 0.5942 0.5425 0.069 Uiso 0.40 1 d PR . .
O2W O 0.5109(6) 0.1175(11) 0.8621(17) 0.066(4) Uani 0.30 1 d P . .
H2X H 0.5359 0.1465 0.8473 0.079 Uiso 0.30 1 d PR . .
H2Y H 0.4874 0.1116 0.7766 0.079 Uiso 0.30 1 d PR . .
O3W O 0.0866(5) 0.5009(9) 0.8088(14) 0.051(3) Uani 0.30 1 d P . .
H3X H 0.1149 0.4754 0.8124 0.061 Uiso 0.30 1 d PR . .
H3Y H 0.0657 0.4632 0.8259 0.061 Uiso 0.30 1 d PR . .
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
C2 C1 N1 111.1(5) . .
C2 C1 H1 124.4 . .
N1 C1 H1 124.4 . .
C1 C2 N2 106.2(6) . .
C1 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
N1 C3 N2 113.6(5) . .
N1 C3 H3 123.2 . .
N2 C3 H3 123.2 . .
C5 C4 N3 110.7(6) . .
C5 C4 H4 124.6 . .
N3 C4 H4 124.6 . .
C4 C5 N4 107.2(6) . .
C4 C5 H5 126.4 . .
N4 C5 H5 126.4 . .
N4 C6 N3 112.2(6) . .
N4 C6 H6 123.9 . .
N3 C6 H6 123.9 . .
N5 C7 N6 112.7(6) . .
N5 C7 H7 123.7 . .
N6 C7 H7 123.7 . .
N6 C8 C9 104.6(5) . .
N6 C8 H8 127.7 . .
C9 C8 H8 127.7 . .
N5 C9 C8 110.5(6) . .
N5 C9 H9 124.8 . .
C8 C9 H9 124.8 . .
O2 C10 O1 119.6(6) . .
O2 C10 C11A 123.8(16) . .
O1 C10 C11A 116.5(16) . .
O2 C10 C11B 118(2) . .
O1 C10 C11B 122(2) . .
C11A C10 C11B 10(3) . .
C20 C15 C16 120.4(5) . .
C20 C15 N2 121.2(5) . .
C16 C15 N2 118.3(5) . .
C17 C16 C15 118.2(5) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C18 C17 C16 121.3(5) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C19 119.5(4) . .
C17 C18 N7 119.9(5) . .
C19 C18 N7 120.5(5) . .
C20 C19 C18 119.5(5) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C15 C20 C19 120.9(5) . .
C15 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C22 C21 C26 120.0(5) . .
C22 C21 N7 120.1(5) . .
C26 C21 N7 119.9(5) . .
C23 C22 C21 120.0(5) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0(5) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0(5) . .
C25 C24 N6 120.0(5) . 3
C23 C24 N6 119.9(5) . 3
C24 C25 C26 120.0(5) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0(5) . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C32 C27 C28 117.0(5) . .
C32 C27 N7 121.7(4) . .
C28 C27 N7 121.2(5) . .
C29 C28 C27 120.9(5) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 121.9(5) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C31 C30 C29 117.8(5) . .
C31 C30 N4 120.5(5) . 3_546
C29 C30 N4 121.6(5) . 3_546
C32 C31 C30 120.6(5) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C27 121.5(5) . .
C31 C32 H32 119.2 . .
C27 C32 H32 119.2 . .
C10 C11A C12A 124.3(18) . .
C10 C11A H11A 106.3 . .
C12A C11A H11A 106.3 . .
C10 C11A H11B 106.3 . .
C12A C11A H11B 106.3 . .
H11A C11A H11B 106.4 . .
C10 C11A H11C 112.1 . .
C12A C11A H11C 121.1 . .
H11A C11A H11C 36.9 . .
H11B C11A H11C 69.8 . .
C10 C11A H11D 121.4 . .
C12A C11A H11D 84.1 . .
H11A C11A H11D 112.9 . .
H11B C11A H11D 22.2 . .
H11C C11A H11D 80.4 . .
C11A C12A C13A 107(2) . .
C11A C12A H12A 110.3 . .
C13A C12A H12A 110.3 . .
C11A C12A H12B 110.3 . .
C13A C12A H12B 110.3 . .
H12A C12A H12B 108.5 . .
C11A C12A H13C 131.9 . .
C13A C12A H13C 64.5 . .
H12A C12A H13C 117.0 . .
H12B C12A H13C 46.5 . .
C12A C13A C14A 104(2) . .
C12A C13A H13A 111.0 . .
C14A C13A H13A 111.0 . .
C12A C13A H13B 111.0 . .
C14A C13A H13B 111.0 . .
H13A C13A H13B 109.0 . .
C12A C13A H13D 94.9 . .
C14A C13A H13D 93.1 . .
H13A C13A H13D 29.0 . .
H13B C13A H13D 138.0 . .
C12A C13A H14F 154.4 . .
C14A C13A H14F 62.4 . .
H13A C13A H14F 94.5 . .
H13B C13A H14F 60.6 . .
H13D C13A H14F 106.9 . .
C14A C14A C13A 109.6(19) 2_656 .
C14A C14A H14I 109.7 2_656 .
C13A C14A H14I 109.7 . .
C14A C14A H14J 109.7 2_656 .
C13A C14A H14J 109.7 . .
H14I C14A H14J 108.2 . .
C14A C14A H14E 135.3 2_656 .
C13A C14A H14E 89.3 . .
H14I C14A H14E 100.4 . .
H14J C14A H14E 27.0 . .
C12B C11B C10 100(2) . .
C12B C11B H11C 114.8 . .
C10 C11B H11C 113.2 . .
C12B C11B H11D 110.9 . .
C10 C11B H11D 109.6 . .
H11C C11B H11D 108.5 . .
C13B C12B C11B 126(3) . .
C13B C12B H12C 105.8 . .
C11B C12B H12C 105.8 . .
C13B C12B H12D 105.8 . .
C11B C12B H12D 105.8 . .
H12C C12B H12D 106.2 . .
C14B C13B C12B 103(3) . .
C14B C13B H13C 109.0 . .
C12B C13B H13C 109.8 . .
C14B C13B H13D 114.0 . .
C12B C13B H13D 111.6 . .
H13C C13B H13D 109.1 . .
C13B C14B C14B 114.9(17) . 2_656
C13B C14B H14E 112.3 . .
C14B C14B H14E 105.3 2_656 .
C13B C14B H14F 107.3 . .
C14B C14B H14F 107.4 2_656 .
H14E C14B H14F 109.5 . .
N1 Co1 N3 90.70(18) . .
N1 Co1 N5 97.16(18) . .
N3 Co1 N5 171.2(2) . .
N1 Co1 O1 143.57(19) . .
N3 Co1 O1 85.64(18) . .
N5 Co1 O1 90.33(17) . .
N1 Co1 O3 87.01(17) . .
N3 Co1 O3 86.35(19) . .
N5 Co1 O3 90.09(19) . .
O1 Co1 O3 128.7(2) . .
C3 N1 C1 103.8(4) . .
C3 N1 Co1 127.4(4) . .
C1 N1 Co1 128.3(3) . .
C3 N2 C2 105.2(4) . .
C3 N2 C15 127.5(4) . .
C2 N2 C15 127.2(5) . .
C6 N3 C4 103.7(5) . .
C6 N3 Co1 123.5(4) . .
C4 N3 Co1 132.4(4) . .
C6 N4 C5 106.2(5) . .
C6 N4 C30 125.8(5) . 3_454
C5 N4 C30 128.0(5) . 3_454
C7 N5 C9 105.0(5) . .
C7 N5 Co1 125.1(4) . .
C9 N5 Co1 128.8(4) . .
C7 N6 C8 107.2(5) . .
C7 N6 C24 126.8(5) . 3_445
C8 N6 C24 125.9(5) . 3_445
C21 N7 C27 119.6(4) . .
C21 N7 C18 119.7(4) . .
C27 N7 C18 120.4(5) . .
O5 N8 O4 125.4(6) . .
O5 N8 O3 121.8(6) . .
O4 N8 O3 112.7(6) . .
C10 O1 Co1 99.3(4) . .
N8 O3 Co1 105.8(4) . .
H1X O1W H1Y 109.5 . .
H2X O2W H2Y 109.5 . .
H3X O3W H3Y 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.338(8) .
C1 N1 1.359(7) .
C1 H1 0.9300 .
C2 N2 1.361(7) .
C2 H2 0.9300 .
C3 N1 1.294(6) .
C3 N2 1.345(6) .
C3 H3 0.9300 .
C4 C5 1.321(9) .
C4 N3 1.370(8) .
C4 H4 0.9300 .
C5 N4 1.364(8) .
C5 H5 0.9300 .
C6 N4 1.330(7) .
C6 N3 1.330(8) .
C6 H6 0.9300 .
C7 N5 1.305(8) .
C7 N6 1.339(7) .
C7 H7 0.9300 .
C8 N6 1.370(8) .
C8 C9 1.377(9) .
C8 H8 0.9300 .
C9 N5 1.361(8) .
C9 H9 0.9300 .
C10 O2 1.243(8) .
C10 O1 1.258(9) .
C10 C11A 1.38(3) .
C10 C11B 1.66(4) .
C15 C20 1.350(7) .
C15 C16 1.418(8) .
C15 N2 1.420(6) .
C16 C17 1.393(7) .
C16 H16 0.9300 .
C17 C18 1.374(7) .
C17 H17 0.9300 .
C18 C19 1.396(8) .
C18 N7 1.411(6) .
C19 C20 1.393(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.390(8) .
C21 C26 1.390(8) .
C21 N7 1.399(7) .
C22 C23 1.390(9) .
C22 H22 0.9300 .
C23 C24 1.390(7) .
C23 H23 0.9300 .
C24 C25 1.390(7) .
C24 N6 1.408(7) 3
C25 C26 1.390(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.380(7) .
C27 C28 1.403(7) .
C27 N7 1.403(7) .
C28 C29 1.344(8) .
C28 H28 0.9300 .
C29 C30 1.383(8) .
C29 H29 0.9300 .
C30 C31 1.376(8) .
C30 N4 1.415(7) 3_546
C31 C32 1.372(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C11A C12A 1.47(4) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C11A H11C 1.2936 .
C11A H11D 1.1113 .
C12A C13A 1.52(3) .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C13A C14A 1.64(4) .
C13A H13A 0.9700 .
C13A H13B 0.9700 .
C14A C14A 1.39(3) 2_656
C14A H14I 0.9700 .
C14A H14J 0.9700 .
C14A H14E 0.9607 .
C11B C12B 1.59(6) .
C11B H11C 0.9600 .
C11B H11D 0.9600 .
C12B C13B 1.53(5) .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
C13B C14B 1.52(4) .
C13B H13C 0.9601 .
C13B H13D 0.9600 .
C14B C14B 1.59(4) 2_656
C14B H14E 0.9600 .
C14B H14F 0.9599 .
Co1 N1 2.070(4) .
Co1 N3 2.110(5) .
Co1 N5 2.114(5) .
Co1 O1 2.129(3) .
Co1 O3 2.242(5) .
N4 C30 1.415(7) 3_454
N6 C24 1.408(7) 3_445
N8 O5 1.177(7) .
N8 O4 1.214(7) .
N8 O3 1.246(7) .
O1W H1X 0.8500 .
O1W H1Y 0.8502 .
O2W H2X 0.8501 .
O2W H2Y 0.8499 .
O3W H3X 0.8500 .
O3W H3Y 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 N2 1.6(8) . .
N3 C4 C5 N4 -0.1(8) . .
N6 C8 C9 N5 0.0(7) . .
C20 C15 C16 C17 -2.4(7) . .
N2 C15 C16 C17 175.5(4) . .
C15 C16 C17 C18 1.2(7) . .
C16 C17 C18 C19 2.2(8) . .
C16 C17 C18 N7 -179.0(4) . .
C17 C18 C19 C20 -4.4(8) . .
N7 C18 C19 C20 176.9(4) . .
C16 C15 C20 C19 0.2(8) . .
N2 C15 C20 C19 -177.6(5) . .
C18 C19 C20 C15 3.2(8) . .
C26 C21 C22 C23 0.0(9) . .
N7 C21 C22 C23 179.2(5) . .
C21 C22 C23 C24 0.0(9) . .
C22 C23 C24 C25 0.0(9) . .
C22 C23 C24 N6 -177.6(5) . 3
C23 C24 C25 C26 0.0(10) . .
N6 C24 C25 C26 177.6(6) 3 .
C24 C25 C26 C21 0.0(10) . .
C22 C21 C26 C25 0.0(9) . .
N7 C21 C26 C25 -179.2(6) . .
C32 C27 C28 C29 3.7(9) . .
N7 C27 C28 C29 -179.2(6) . .
C27 C28 C29 C30 1.5(10) . .
C28 C29 C30 C31 -5.2(10) . .
C28 C29 C30 N4 177.0(6) . 3_546
C29 C30 C31 C32 3.6(9) . .
N4 C30 C31 C32 -178.5(5) 3_546 .
C30 C31 C32 C27 1.6(9) . .
C28 C27 C32 C31 -5.2(9) . .
N7 C27 C32 C31 177.7(5) . .
O2 C10 C11A C12A 125(3) . .
O1 C10 C11A C12A -50(4) . .
C11B C10 C11A C12A -178(23) . .
C10 C11A C12A C13A -61(4) . .
C11A C12A C13A C14A 170.6(16) . .
C12A C13A C14A C14A -127.7(12) . 2_656
O2 C10 C11B C12B 98(3) . .
O1 C10 C11B C12B -87(3) . .
C11A C10 C11B C12B -30(18) . .
C10 C11B C12B C13B 43(5) . .
C11B C12B C13B C14B 180(3) . .
C12B C13B C14B C14B -178(2) . 2_656
N2 C3 N1 C1 2.4(6) . .
N2 C3 N1 Co1 -169.9(3) . .
C2 C1 N1 C3 -2.4(7) . .
C2 C1 N1 Co1 169.8(4) . .
N3 Co1 N1 C3 85.5(5) . .
N5 Co1 N1 C3 -90.5(5) . .
O1 Co1 N1 C3 169.1(4) . .
O3 Co1 N1 C3 -0.8(5) . .
N3 Co1 N1 C1 -84.9(5) . .
N5 Co1 N1 C1 99.0(5) . .
O1 Co1 N1 C1 -1.3(6) . .
O3 Co1 N1 C1 -171.2(5) . .
N1 C3 N2 C2 -1.5(7) . .
N1 C3 N2 C15 -179.6(5) . .
C1 C2 N2 C3 -0.1(7) . .
C1 C2 N2 C15 178.0(5) . .
C20 C15 N2 C3 149.4(5) . .
C16 C15 N2 C3 -28.5(8) . .
C20 C15 N2 C2 -28.3(8) . .
C16 C15 N2 C2 153.8(6) . .
N4 C6 N3 C4 1.8(7) . .
N4 C6 N3 Co1 -171.7(4) . .
C5 C4 N3 C6 -1.0(8) . .
C5 C4 N3 Co1 171.6(5) . .
N1 Co1 N3 C6 -168.0(5) . .
N5 Co1 N3 C6 -14.7(17) . .
O1 Co1 N3 C6 48.2(5) . .
O3 Co1 N3 C6 -81.1(5) . .
N1 Co1 N3 C4 20.6(6) . .
N5 Co1 N3 C4 173.9(11) . .
O1 Co1 N3 C4 -123.1(6) . .
O3 Co1 N3 C4 107.6(6) . .
N3 C6 N4 C5 -1.9(8) . .
N3 C6 N4 C30 175.7(5) . 3_454
C4 C5 N4 C6 1.2(8) . .
C4 C5 N4 C30 -176.4(6) . 3_454
N6 C7 N5 C9 0.3(6) . .
N6 C7 N5 Co1 -168.6(4) . .
C8 C9 N5 C7 -0.2(7) . .
C8 C9 N5 Co1 168.1(4) . .
N1 Co1 N5 C7 -79.2(5) . .
N3 Co1 N5 C7 127.7(13) . .
O1 Co1 N5 C7 65.0(5) . .
O3 Co1 N5 C7 -166.2(5) . .
N1 Co1 N5 C9 114.6(5) . .
N3 Co1 N5 C9 -38.5(16) . .
O1 Co1 N5 C9 -101.1(5) . .
O3 Co1 N5 C9 27.6(5) . .
N5 C7 N6 C8 -0.3(7) . .
N5 C7 N6 C24 177.0(5) . 3_445
C9 C8 N6 C7 0.1(6) . .
C9 C8 N6 C24 -177.2(5) . 3_445
C22 C21 N7 C27 121.3(6) . .
C26 C21 N7 C27 -59.5(8) . .
C22 C21 N7 C18 -53.4(7) . .
C26 C21 N7 C18 125.9(6) . .
C32 C27 N7 C21 148.3(5) . .
C28 C27 N7 C21 -28.6(8) . .
C32 C27 N7 C18 -37.1(8) . .
C28 C27 N7 C18 146.0(5) . .
C17 C18 N7 C21 -41.4(7) . .
C19 C18 N7 C21 137.3(6) . .
C17 C18 N7 C27 144.1(5) . .
C19 C18 N7 C27 -37.2(7) . .
O2 C10 O1 Co1 6.0(7) . .
C11A C10 O1 Co1 -178.3(16) . .
C11B C10 O1 Co1 -169(2) . .
N1 Co1 O1 C10 7.4(6) . .
N3 Co1 O1 C10 92.7(4) . .
N5 Co1 O1 C10 -95.2(4) . .
O3 Co1 O1 C10 174.4(4) . .
O5 N8 O3 Co1 -172.4(5) . .
O4 N8 O3 Co1 4.0(6) . .
N1 Co1 O3 N8 176.8(4) . .
N3 Co1 O3 N8 85.9(4) . .
N5 Co1 O3 N8 -86.0(4) . .
O1 Co1 O3 N8 4.5(5) . .
