#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303842.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_4303842
loop_
_publ_author_name
'Zuo-Xi Li'
'Jiong-Peng Zhao'
'E. C. Sañudo'
'Hong Ma'
'Zhong-Da Pan'
'Yong-Fei Zeng'
'Xian-He Bu'
_publ_section_title
;
New 3D Coordination Polymers Constructed from Pillared Metal-Formate
Kagomé Layers Exhibiting Spin Canting Only in the Nickel(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11601
_journal_page_last               11607
_journal_paper_doi               10.1021/ic901564y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H36 Co2 N8 O10'
_chemical_formula_weight         906.63
_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                 111.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.884(4)
_cell_length_b                   11.797(2)
_cell_length_c                   20.243(4)
_cell_measurement_reflns_used    30317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     3966.2(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33768
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0619
_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)+(0.0763P)²+9.3197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                5487
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901564y_si_002_2.cif
_cod_data_source_block           2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3966.0(14)
_cod_database_code               4303842
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5097(3) 0.3682(4) 0.4012(2) 0.0256(10) Uani 1 1 d . . .
H1 H 0.5093 0.2898 0.4056 0.031 Uiso 1 1 calc R . .
C2 C 0.4840(3) 0.8192(4) 0.3977(3) 0.0380(12) Uani 1 1 d . . .
H2 H 0.4815 0.8974 0.3917 0.046 Uiso 1 1 calc R . .
C3 C 0.4946(3) 0.0786(4) 0.2676(3) 0.0296(11) Uani 1 1 d . . .
H3 H 0.5190 0.0741 0.2343 0.036 Uiso 1 1 calc R . .
C4 C 0.3188(3) 0.6076(5) 0.4219(3) 0.0363(12) Uani 1 1 d . . .
H4 H 0.3312 0.6333 0.4681 0.044 Uiso 1 1 calc R . .
C5 C 0.3298(3) 0.5519(5) 0.3255(3) 0.0394(12) Uani 1 1 d . . .
H5 H 0.3517 0.5325 0.2919 0.047 Uiso 1 1 calc R . .
C6 C 0.2512(3) 0.5474(5) 0.3152(3) 0.0426(13) Uani 1 1 d . . .
H6 H 0.2095 0.5235 0.2742 0.051 Uiso 1 1 calc R . .
C7 C 0.1717(3) 0.5911(4) 0.3915(3) 0.0312(11) Uani 1 1 d . . .
C8 C 0.1098(3) 0.5171(5) 0.3596(3) 0.0453(14) Uani 1 1 d . . .
H8 H 0.1146 0.4621 0.3284 0.054 Uiso 1 1 calc R . .
C9 C 0.0401(3) 0.5244(5) 0.3739(3) 0.0463(14) Uani 1 1 d . . .
H9 H -0.0016 0.4736 0.3521 0.056 Uiso 1 1 calc R . .
C10 C 0.0304(3) 0.6052(4) 0.4197(3) 0.0310(10) Uani 1 1 d . . .
C11 C 0.0939(3) 0.6794(5) 0.4502(3) 0.0537(16) Uani 1 1 d . . .
H11 H 0.0895 0.7348 0.4812 0.064 Uiso 1 1 calc R . .
C12 C 0.1635(3) 0.6738(5) 0.4361(3) 0.0518(16) Uani 1 1 d . . .
H12 H 0.2047 0.7259 0.4566 0.062 Uiso 1 1 calc R . .
C13 C 0.6688(3) 0.6020(4) 0.4449(3) 0.0354(12) Uani 1 1 d . . .
H13 H 0.6544 0.5623 0.4022 0.043 Uiso 1 1 calc R . .
C14 C 0.6633(3) 0.6854(5) 0.5363(3) 0.0504(15) Uani 1 1 d . . .
H14 H 0.6437 0.7146 0.5694 0.060 Uiso 1 1 calc R . .
C15 C 0.7395(3) 0.6940(6) 0.5403(3) 0.0569(17) Uani 1 1 d . . .
H15 H 0.7817 0.7296 0.5762 0.068 Uiso 1 1 calc R . .
C16 C 0.8145(3) 0.6311(4) 0.4643(3) 0.0321(11) Uani 1 1 d . . .
C17 C 0.8764(3) 0.7058(5) 0.4931(3) 0.0510(15) Uani 1 1 d . . .
H17 H 0.8719 0.7634 0.5228 0.061 Uiso 1 1 calc R . .
C18 C 0.9450(3) 0.6967(5) 0.4787(3) 0.0477(15) Uani 1 1 d . . .
H18 H 0.9863 0.7487 0.4990 0.057 Uiso 1 1 calc R . .
C19 C 0.9551(3) 0.6132(4) 0.4350(3) 0.0315(11) Uani 1 1 d . . .
C20 C 0.8912(3) 0.5392(5) 0.4058(4) 0.0577(18) Uani 1 1 d . . .
H20 H 0.8950 0.4823 0.3753 0.069 Uiso 1 1 calc R . .
C21 C 0.8218(3) 0.5476(6) 0.4206(4) 0.0579(18) Uani 1 1 d . . .
H21 H 0.7801 0.4962 0.4007 0.070 Uiso 1 1 calc R . .
C22 C 0.3318(3) 0.3041(4) 0.2281(3) 0.0345(11) Uani 1 1 d . . .
H22 H 0.3448 0.2609 0.2692 0.041 Uiso 1 1 calc R . .
C23 C 0.3410(3) 0.4009(5) 0.1419(3) 0.0462(14) Uani 1 1 d . . .
H23 H 0.3627 0.4379 0.1125 0.055 Uiso 1 1 calc R . .
C24 C 0.2625(3) 0.3957(5) 0.1306(3) 0.0480(15) Uani 1 1 d . . .
H24 H 0.2205 0.4272 0.0926 0.058 Uiso 1 1 calc R . .
C25 C 0.1834(3) 0.3151(4) 0.2004(3) 0.0322(11) Uani 1 1 d . . .
C26 C 0.1170(3) 0.3821(5) 0.1667(3) 0.0398(12) Uani 1 1 d . . .
H26 H 0.1182 0.4357 0.1334 0.048 Uiso 1 1 calc R . .
C27 C 0.0487(3) 0.3696(5) 0.1823(3) 0.0403(12) Uani 1 1 d . . .
H27 H 0.0042 0.4152 0.1592 0.048 Uiso 1 1 calc R . .
C28 C 0.0445(3) 0.2904(4) 0.2320(3) 0.0307(11) Uani 1 1 d . . .
C29 C 0.1119(3) 0.2225(5) 0.2636(3) 0.0432(13) Uani 1 1 d . . .
H29 H 0.1107 0.1677 0.2962 0.052 Uiso 1 1 calc R . .
C30 C 0.1805(3) 0.2337(5) 0.2482(3) 0.0411(13) Uani 1 1 d . . .
H30 H 0.2246 0.1866 0.2699 0.049 Uiso 1 1 calc R . .
C31 C 0.6918(3) 0.3190(4) 0.2688(3) 0.0373(12) Uani 1 1 d . . .
H31 H 0.6809 0.3608 0.2273 0.045 Uiso 1 1 calc R . .
C32 C 0.6793(3) 0.2343(5) 0.3571(3) 0.0438(13) Uani 1 1 d . . .
H32 H 0.6571 0.2057 0.3885 0.053 Uiso 1 1 calc R . .
C33 C 0.7564(3) 0.2212(5) 0.3640(3) 0.0446(13) Uani 1 1 d . . .
H33 H 0.7963 0.1829 0.4004 0.054 Uiso 1 1 calc R . .
C34 C 0.8352(3) 0.2790(4) 0.2888(3) 0.0328(11) Uani 1 1 d . . .
C35 C 0.8361(3) 0.3466(5) 0.2338(3) 0.0502(15) Uani 1 1 d . . .
H35 H 0.7919 0.3918 0.2093 0.060 Uiso 1 1 calc R . .
C36 C 0.9025(3) 0.3470(5) 0.2154(3) 0.0509(15) Uani 1 1 d . . .
H36 H 0.9014 0.3911 0.1770 0.061 Uiso 1 1 calc R . .
C37 C 0.9718(3) 0.2844(4) 0.2517(3) 0.0315(11) Uani 1 1 d . . .
C38 C 0.9690(3) 0.2182(5) 0.3075(3) 0.0435(13) Uani 1 1 d . . .
H38 H 1.0137 0.1746 0.3333 0.052 Uiso 1 1 calc R . .
C39 C 0.9022(3) 0.2152(5) 0.3260(3) 0.0424(13) Uani 1 1 d . . .
H39 H 0.9024 0.1699 0.3636 0.051 Uiso 1 1 calc R . .
Co1 Co 0.51216(3) 0.32728(5) 0.25097(3) 0.02177(18) Uani 1 1 d . . .
Co2 Co 0.49565(4) 0.60795(6) 0.44652(3) 0.02808(19) Uani 1 1 d . . .
N1 N 0.3725(2) 0.5895(4) 0.3929(2) 0.0345(10) Uani 1 1 d . . .
N2 N 0.2442(2) 0.5847(3) 0.3766(2) 0.0314(9) Uani 1 1 d . . .
N3 N 0.6188(2) 0.6272(4) 0.4764(2) 0.0336(9) Uani 1 1 d . . .
N4 N 0.7436(2) 0.6406(3) 0.4818(2) 0.0334(9) Uani 1 1 d . . .
N5 N 0.3849(2) 0.3439(3) 0.2030(2) 0.0305(9) Uani 1 1 d . . .
N6 N 0.2558(2) 0.3344(3) 0.1863(2) 0.0341(9) Uani 1 1 d . . .
N7 N 0.6378(2) 0.2960(3) 0.2971(2) 0.0335(9) Uani 1 1 d . . .
N8 N 0.7651(2) 0.2749(3) 0.3072(2) 0.0326(9) Uani 1 1 d . . .
O1 O 0.50710(18) 0.4286(3) 0.45231(16) 0.0278(7) Uani 1 1 d . . .
O2 O 0.5126(2) 0.4085(3) 0.34623(17) 0.0338(8) Uani 1 1 d . . .
O3 O 0.4839(2) 0.7801(3) 0.45492(18) 0.0400(9) Uani 1 1 d . . .
O4 O 0.4872(2) 0.7597(3) 0.34810(17) 0.0326(8) Uani 1 1 d . . .
O5 O 0.4695(2) -0.0114(2) 0.28348(17) 0.0308(7) Uani 1 1 d . . .
O6 O 0.4904(2) 0.1737(2) 0.29166(18) 0.0325(8) Uani 1 1 d . . .
O7 O 0.0798(6) 0.5550(9) 1.0222(4) 0.057(3) Uani 0.550(8) 1 d PD A 1
O8 O 0.1803(8) 0.5530(11) 0.9876(6) 0.36(2) Uani 0.550(8) 1 d PD A 1
C40 C 0.1118(9) 0.5169(16) 0.9818(11) 0.43(6) Uani 0.550(8) 1 d PD A 1
H40 H 0.0992 0.4729 0.9392 0.652 Uiso 0.550(8) 1 d PR A 1
O7' O 0.2392(10) 0.4933(16) 0.9191(10) 0.37(3) Uani 0.450(8) 1 d PD A 2
O8' O 0.1220(9) 0.4547(9) 0.9227(6) 0.063(4) Uani 0.450(8) 1 d PD A 2
C40' C 0.1895(10) 0.501(2) 0.9478(10) 0.32(5) Uani 0.450(8) 1 d PD A 2
H40' H 0.2135 0.5547 0.9851 0.476 Uiso 0.450(8) 1 d PR A 2
O1W O 0.3543(5) 0.0938(8) 0.3444(5) 0.177(4) Uani 1 1 d . . .
O2W O 0.5890(7) 0.4085(10) 0.9668(7) 0.236(5) Uiso 1 1 d . . .
H1A H 0.3272 0.0460 0.3118 0.354 Uiso 1 1 d R . .
H1B H 0.3872 0.1369 0.3731 0.354 Uiso 1 1 d R . .
H2A H 0.6331 0.3719 0.9818 0.354 Uiso 1 1 d R . .
H2B H 0.6024 0.4623 0.9968 0.354 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'
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
_geom_angle_publ_flag
O2 C1 O1 123.1(4) . . ?
O2 C1 H1 118.4 . . ?
O1 C1 H1 118.4 . . ?
O4 C2 O3 123.9(5) . . ?
O4 C2 H2 118.0 . . ?
O3 C2 H2 118.0 . . ?
O6 C3 O5 126.4(4) . . ?
O6 C3 H3 116.8 . . ?
O5 C3 H3 116.8 . . ?
N1 C4 N2 111.8(4) . . ?
N1 C4 H4 124.1 . . ?
N2 C4 H4 124.1 . . ?
C6 C5 N1 109.4(4) . . ?
C6 C5 H5 125.3 . . ?
N1 C5 H5 125.3 . . ?
C5 C6 N2 106.8(4) . . ?
C5 C6 H6 126.6 . . ?
N2 C6 H6 126.6 . . ?
C8 C7 C12 119.9(5) . . ?
C8 C7 N2 120.1(4) . . ?
C12 C7 N2 120.0(4) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 122.0(5) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 116.6(4) . . ?
C11 C10 C19 121.5(4) . 1_455 ?
C9 C10 C19 121.9(4) . 1_455 ?
C12 C11 C10 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C7 C12 C11 119.7(5) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N3 C13 N4 111.7(4) . . ?
N3 C13 H13 124.2 . . ?
N4 C13 H13 124.2 . . ?
C15 C14 N3 109.8(5) . . ?
C15 C14 H14 125.1 . . ?
N3 C14 H14 125.1 . . ?
C14 C15 N4 107.0(5) . . ?
C14 C15 H15 126.5 . . ?
N4 C15 H15 126.5 . . ?
C21 C16 C17 119.1(5) . . ?
C21 C16 N4 121.4(4) . . ?
C17 C16 N4 119.5(5) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 122.3(5) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 116.2(4) . . ?
C18 C19 C10 121.4(4) . 1_655 ?
C20 C19 C10 122.5(5) . 1_655 ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 120.2(5) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N5 C22 N6 111.4(4) . . ?
N5 C22 H22 124.3 . . ?
N6 C22 H22 124.3 . . ?
C24 C23 N5 110.2(5) . . ?
C24 C23 H23 124.9 . . ?
N5 C23 H23 124.9 . . ?
C23 C24 N6 106.7(5) . . ?
C23 C24 H24 126.6 . . ?
N6 C24 H24 126.6 . . ?
C30 C25 C26 119.9(4) . . ?
C30 C25 N6 121.2(4) . . ?
C26 C25 N6 118.9(4) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 121.8(5) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 116.7(4) . . ?
C29 C28 C37 122.7(4) . 1_455 ?
C27 C28 C37 120.6(4) . 1_455 ?
C30 C29 C28 122.1(5) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C25 C30 C29 119.6(5) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N7 C31 N8 112.3(4) . . ?
N7 C31 H31 123.9 . . ?
N8 C31 H31 123.9 . . ?
C33 C32 N7 110.6(5) . . ?
C33 C32 H32 124.7 . . ?
N7 C32 H32 124.7 . . ?
C32 C33 N8 106.9(5) . . ?
C32 C33 H33 126.6 . . ?
N8 C33 H33 126.6 . . ?
C35 C34 C39 119.3(5) . . ?
C35 C34 N8 120.2(4) . . ?
C39 C34 N8 120.5(4) . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 123.1(5) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C38 C37 C36 115.6(4) . . ?
C38 C37 C28 122.7(4) . 1_655 ?
C36 C37 C28 121.6(5) . 1_655 ?
C39 C38 C37 122.1(5) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C34 120.3(5) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
O6 Co1 O5 174.95(12) . 2_655 ?
O6 Co1 N7 89.86(14) . . ?
O5 Co1 N7 91.94(14) 2_655 . ?
O6 Co1 N5 86.30(14) . . ?
O5 Co1 N5 92.13(14) 2_655 . ?
N7 Co1 N5 175.21(15) . . ?
O6 Co1 O2 88.41(12) . . ?
O5 Co1 O2 86.82(12) 2_655 . ?
N7 Co1 O2 91.86(15) . . ?
N5 Co1 O2 90.90(14) . . ?
O6 Co1 O4 96.43(13) . 2_645 ?
O5 Co1 O4 88.33(12) 2_655 2_645 ?
N7 Co1 O4 88.56(15) . 2_645 ?
N5 Co1 O4 89.03(14) . 2_645 ?
O2 Co1 O4 175.15(12) . 2_645 ?
O3 Co2 N3 89.89(16) . . ?
O3 Co2 N1 91.47(16) . . ?
N3 Co2 N1 166.70(16) . . ?
O3 Co2 O1 94.68(12) . 3_666 ?
N3 Co2 O1 98.27(14) . 3_666 ?
N1 Co2 O1 94.80(14) . 3_666 ?
O3 Co2 O1 171.94(12) . . ?
N3 Co2 O1 91.30(14) . . ?
N1 Co2 O1 89.20(14) . . ?
O1 Co2 O1 77.26(12) 3_666 . ?
C4 N1 C5 105.5(4) . . ?
C4 N1 Co2 124.0(3) . . ?
C5 N1 Co2 130.4(3) . . ?
C4 N2 C6 106.5(4) . . ?
C4 N2 C7 126.5(4) . . ?
C6 N2 C7 126.9(4) . . ?
C13 N3 C14 105.6(4) . . ?
C13 N3 Co2 132.6(3) . . ?
C14 N3 Co2 121.5(3) . . ?
C13 N4 C15 106.0(4) . . ?
C13 N4 C16 128.3(4) . . ?
C15 N4 C16 125.6(4) . . ?
C22 N5 C23 105.6(4) . . ?
C22 N5 Co1 126.4(3) . . ?
C23 N5 Co1 127.9(3) . . ?
C22 N6 C24 106.1(4) . . ?
C22 N6 C25 126.9(4) . . ?
C24 N6 C25 126.8(4) . . ?
C31 N7 C32 104.5(4) . . ?
C31 N7 Co1 126.8(3) . . ?
C32 N7 Co1 128.2(3) . . ?
C31 N8 C33 105.8(4) . . ?
C31 N8 C34 126.2(4) . . ?
C33 N8 C34 127.9(4) . . ?
C1 O1 Co2 134.1(3) . 3_666 ?
C1 O1 Co2 123.0(3) . . ?
Co2 O1 Co2 102.74(12) 3_666 . ?
C1 O2 Co1 130.7(3) . . ?
C2 O3 Co2 104.6(3) . . ?
C2 O4 Co1 124.0(3) . 2_655 ?
C3 O5 Co1 125.1(3) . 2_645 ?
C3 O6 Co1 125.8(3) . . ?
C40 O8 H40' 159.7 . . ?
O7 C40 O8 119.1(13) . . ?
O7 C40 H40 140.8 . . ?
O8 C40 H40 99.3 . . ?
C40' O8' H40 110.1 . . ?
O7' C40' O8' 122.6(15) . . ?
O7' C40' H40' 103.1 . . ?
O8' C40' H40' 133.7 . . ?
H1A O1W H1B 169.2 . . ?
H2A O2W H2B 98.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.228(5) . ?
C1 O1 1.271(5) . ?
C1 H1 0.9300 . ?
C2 O4 1.243(6) . ?
C2 O3 1.248(6) . ?
C2 H2 0.9300 . ?
C3 O6 1.237(5) . ?
C3 O5 1.240(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.315(6) . ?
C4 N2 1.336(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.344(7) . ?
C5 N1 1.368(6) . ?
C5 H5 0.9300 . ?
C6 N2 1.368(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(7) . ?
C7 C12 1.373(7) . ?
C7 N2 1.438(6) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(7) . ?
C10 C19 1.492(6) 1_455 ?
C11 C12 1.378(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N3 1.311(6) . ?
C13 N4 1.347(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.338(7) . ?
C14 N3 1.364(7) . ?
C14 H14 0.9300 . ?
C15 N4 1.367(7) . ?
C15 H15 0.9300 . ?
C16 C21 1.362(7) . ?
C16 C17 1.365(7) . ?
C16 N4 1.442(6) . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(7) . ?
C19 C10 1.492(6) 1_655 ?
C20 C21 1.385(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N5 1.318(6) . ?
C22 N6 1.355(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.338(7) . ?
C23 N5 1.370(6) . ?
C23 H23 0.9300 . ?
C24 N6 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C30 1.378(7) . ?
C25 C26 1.379(7) . ?
C25 N6 1.443(6) . ?
C26 C27 1.379(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(7) . ?
C28 C37 1.497(6) 1_455 ?
C29 C30 1.381(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N7 1.321(6) . ?
C31 N8 1.355(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.342(7) . ?
C32 N7 1.373(6) . ?
C32 H32 0.9300 . ?
C33 N8 1.371(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(7) . ?
C34 C39 1.378(7) . ?
C34 N8 1.436(6) . ?
C35 C36 1.370(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(7) . ?
C37 C28 1.497(6) 1_655 ?
C38 C39 1.377(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
Co1 O6 2.086(3) . ?
Co1 O5 2.094(3) 2_655 ?
Co1 N7 2.122(4) . ?
Co1 N5 2.127(4) . ?
Co1 O2 2.151(3) . ?
Co1 O4 2.162(3) 2_645 ?
Co2 O3 2.056(4) . ?
Co2 N3 2.068(4) . ?
Co2 N1 2.074(4) . ?
Co2 O1 2.111(3) 3_666 ?
Co2 O1 2.124(3) . ?
O1 Co2 2.111(3) 3_666 ?
O4 Co1 2.162(3) 2_655 ?
O5 Co1 2.094(3) 2_645 ?
O7 C40 1.244(10) . ?
O8 C40 1.260(10) . ?
O8 H40' 0.6142 . ?
C40 H40 0.9599 . ?
O7' C40' 1.232(10) . ?
O8' C40' 1.246(11) . ?
O8' H40 0.6501 . ?
C40' H40' 0.9600 . ?
O1W H1A 0.8672 . ?
O1W H1B 0.8303 . ?
O2W H2A 0.8501 . ?
O2W H2B 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 N2 1.1(6) . . . . ?
C12 C7 C8 C9 -1.6(9) . . . . ?
N2 C7 C8 C9 -179.6(5) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C8 C9 C10 C19 179.9(5) . . . 1_455 ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C19 C10 C11 C12 -179.4(6) 1_455 . . . ?
C8 C7 C12 C11 2.1(9) . . . . ?
N2 C7 C12 C11 -179.9(6) . . . . ?
C10 C11 C12 C7 -1.3(10) . . . . ?
N3 C14 C15 N4 0.2(8) . . . . ?
C21 C16 C17 C18 -0.3(10) . . . . ?
N4 C16 C17 C18 178.4(5) . . . . ?
C16 C17 C18 C19 0.0(10) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C17 C18 C19 C10 179.7(6) . . . 1_655 ?
C18 C19 C20 C21 -1.1(10) . . . . ?
C10 C19 C20 C21 179.9(6) 1_655 . . . ?
C17 C16 C21 C20 -0.1(10) . . . . ?
N4 C16 C21 C20 -178.8(6) . . . . ?
C19 C20 C21 C16 0.8(11) . . . . ?
N5 C23 C24 N6 0.5(7) . . . . ?
C30 C25 C26 C27 1.8(8) . . . . ?
N6 C25 C26 C27 -176.3(5) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C26 C27 C28 C29 -1.6(8) . . . . ?
C26 C27 C28 C37 175.6(5) . . . 1_455 ?
C27 C28 C29 C30 1.3(8) . . . . ?
C37 C28 C29 C30 -175.9(5) 1_455 . . . ?
C26 C25 C30 C29 -2.1(8) . . . . ?
N6 C25 C30 C29 176.0(5) . . . . ?
C28 C29 C30 C25 0.5(9) . . . . ?
N7 C32 C33 N8 -0.3(7) . . . . ?
C39 C34 C35 C36 1.9(9) . . . . ?
N8 C34 C35 C36 -178.0(5) . . . . ?
C34 C35 C36 C37 -2.3(10) . . . . ?
C35 C36 C37 C38 1.4(9) . . . . ?
C35 C36 C37 C28 -177.5(6) . . . 1_655 ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C28 C37 C38 C39 178.7(5) 1_655 . . . ?
C37 C38 C39 C34 -0.1(9) . . . . ?
C35 C34 C39 C38 -0.8(9) . . . . ?
N8 C34 C39 C38 179.1(5) . . . . ?
N2 C4 N1 C5 -0.5(6) . . . . ?
N2 C4 N1 Co2 -177.2(3) . . . . ?
C6 C5 N1 C4 -0.4(6) . . . . ?
C6 C5 N1 Co2 176.0(4) . . . . ?
O3 Co2 N1 C4 -66.8(4) . . . . ?
N3 Co2 N1 C4 -162.5(6) . . . . ?
O1 Co2 N1 C4 28.0(4) 3_666 . . . ?
O1 Co2 N1 C4 105.2(4) . . . . ?
O3 Co2 N1 C5 117.3(5) . . . . ?
N3 Co2 N1 C5 21.6(10) . . . . ?
O1 Co2 N1 C5 -147.8(4) 3_666 . . . ?
O1 Co2 N1 C5 -70.7(5) . . . . ?
N1 C4 N2 C6 1.2(6) . . . . ?
N1 C4 N2 C7 177.6(4) . . . . ?
C5 C6 N2 C4 -1.4(6) . . . . ?
C5 C6 N2 C7 -177.7(5) . . . . ?
C8 C7 N2 C4 -146.7(5) . . . . ?
C12 C7 N2 C4 35.3(8) . . . . ?
C8 C7 N2 C6 29.0(8) . . . . ?
C12 C7 N2 C6 -149.0(6) . . . . ?
N4 C13 N3 C14 0.3(6) . . . . ?
N4 C13 N3 Co2 173.7(3) . . . . ?
C15 C14 N3 C13 -0.3(7) . . . . ?
C15 C14 N3 Co2 -174.6(4) . . . . ?
O3 Co2 N3 C13 -120.6(5) . . . . ?
N1 Co2 N3 C13 -24.7(10) . . . . ?
O1 Co2 N3 C13 144.6(5) 3_666 . . . ?
O1 Co2 N3 C13 67.3(5) . . . . ?
O3 Co2 N3 C14 51.9(4) . . . . ?
N1 Co2 N3 C14 147.8(7) . . . . ?
O1 Co2 N3 C14 -42.8(4) 3_666 . . . ?
O1 Co2 N3 C14 -120.1(4) . . . . ?
N3 C13 N4 C15 -0.2(6) . . . . ?
N3 C13 N4 C16 -179.2(4) . . . . ?
C14 C15 N4 C13 0.0(7) . . . . ?
C14 C15 N4 C16 179.1(5) . . . . ?
C21 C16 N4 C13 -23.7(8) . . . . ?
C17 C16 N4 C13 157.6(5) . . . . ?
C21 C16 N4 C15 157.5(6) . . . . ?
C17 C16 N4 C15 -21.2(8) . . . . ?
N6 C22 N5 C23 -0.8(6) . . . . ?
N6 C22 N5 Co1 176.9(3) . . . . ?
C24 C23 N5 C22 0.2(6) . . . . ?
C24 C23 N5 Co1 -177.5(4) . . . . ?
O6 Co1 N5 C22 30.9(4) . . . . ?
O5 Co1 N5 C22 -144.3(4) 2_655 . . . ?
N7 Co1 N5 C22 67.6(19) . . . . ?
O2 Co1 N5 C22 -57.5(4) . . . . ?
O4 Co1 N5 C22 127.4(4) 2_645 . . . ?
O6 Co1 N5 C23 -151.9(5) . . . . ?
O5 Co1 N5 C23 32.9(5) 2_655 . . . ?
N7 Co1 N5 C23 -115.2(18) . . . . ?
O2 Co1 N5 C23 119.7(4) . . . . ?
O4 Co1 N5 C23 -55.4(4) 2_645 . . . ?
N5 C22 N6 C24 1.1(6) . . . . ?
N5 C22 N6 C25 -173.9(4) . . . . ?
C23 C24 N6 C22 -0.9(6) . . . . ?
C23 C24 N6 C25 174.1(5) . . . . ?
C30 C25 N6 C22 -19.9(8) . . . . ?
C26 C25 N6 C22 158.2(5) . . . . ?
C30 C25 N6 C24 166.1(5) . . . . ?
C26 C25 N6 C24 -15.8(8) . . . . ?
N8 C31 N7 C32 0.4(6) . . . . ?
N8 C31 N7 Co1 -171.6(3) . . . . ?
C33 C32 N7 C31 -0.1(6) . . . . ?
C33 C32 N7 Co1 171.8(4) . . . . ?
O6 Co1 N7 C31 141.3(4) . . . . ?
O5 Co1 N7 C31 -43.4(4) 2_655 . . . ?
N5 Co1 N7 C31 104.7(18) . . . . ?
O2 Co1 N7 C31 -130.3(4) . . . . ?
O4 Co1 N7 C31 44.9(4) 2_645 . . . ?
O6 Co1 N7 C32 -28.8(4) . . . . ?
O5 Co1 N7 C32 146.5(4) 2_655 . . . ?
N5 Co1 N7 C32 -65.5(19) . . . . ?
O2 Co1 N7 C32 59.6(5) . . . . ?
O4 Co1 N7 C32 -125.3(5) 2_645 . . . ?
N7 C31 N8 C33 -0.6(6) . . . . ?
N7 C31 N8 C34 176.2(4) . . . . ?
C32 C33 N8 C31 0.5(6) . . . . ?
C32 C33 N8 C34 -176.2(5) . . . . ?
C35 C34 N8 C31 10.7(8) . . . . ?
C39 C34 N8 C31 -169.2(5) . . . . ?
C35 C34 N8 C33 -173.3(6) . . . . ?
C39 C34 N8 C33 6.8(8) . . . . ?
O2 C1 O1 Co2 -178.4(3) . . . 3_666 ?
O2 C1 O1 Co2 6.3(6) . . . . ?
O3 Co2 O1 C1 176.2(9) . . . . ?
N3 Co2 O1 C1 -85.3(3) . . . . ?
N1 Co2 O1 C1 81.4(3) . . . . ?
O1 Co2 O1 C1 176.5(4) 3_666 . . . ?
O3 Co2 O1 Co2 -0.3(10) . . . 3_666 ?
N3 Co2 O1 Co2 98.19(16) . . . 3_666 ?
N1 Co2 O1 Co2 -95.10(15) . . . 3_666 ?
O1 Co2 O1 Co2 0.0 3_666 . . 3_666 ?
O1 C1 O2 Co1 -177.0(3) . . . . ?
O6 Co1 O2 C1 6.9(4) . . . . ?
O5 Co1 O2 C1 -174.8(4) 2_655 . . . ?
N7 Co1 O2 C1 -82.9(4) . . . . ?
N5 Co1 O2 C1 93.1(4) . . . . ?
O4 Co1 O2 C1 -178(51) 2_645 . . . ?
O4 C2 O3 Co2 2.8(6) . . . . ?
N3 Co2 O3 C2 81.9(3) . . . . ?
N1 Co2 O3 C2 -84.9(3) . . . . ?
O1 Co2 O3 C2 -179.8(3) 3_666 . . . ?
O1 Co2 O3 C2 -180(52) . . . . ?
O3 C2 O4 Co1 -179.8(4) . . . 2_655 ?
O6 C3 O5 Co1 -173.7(4) . . . 2_645 ?
O5 C3 O6 Co1 -167.4(4) . . . . ?
O5 Co1 O6 C3 172.9(14) 2_655 . . . ?
N7 Co1 O6 C3 -76.2(4) . . . . ?
N5 Co1 O6 C3 100.9(4) . . . . ?
O2 Co1 O6 C3 -168.1(4) . . . . ?
O4 Co1 O6 C3 12.3(4) 2_645 . . . ?
