#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108468.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_7108468
loop_
_publ_author_name
'Fei-Yan Yi'
'Jian Zhang'
'Hai-Xia Zhang'
'Zhong-Ming Sun'
_publ_section_title
;
 Chiral transformations of achiral porous metal-organic frameworks via a
 stepwise approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              10419
_journal_paper_doi               10.1039/c2cc35399g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C72 H60 Co3 N7 O21'
_chemical_formula_weight         1536.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.653(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.061(8)
_cell_length_b                   28.353(16)
_cell_length_c                   17.069(10)
_cell_measurement_temperature    273(2)
_cell_volume                     7163(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32577
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         21144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1968P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2847
_refine_ls_wR_factor_ref         0.3260
_reflns_number_gt                12535
_reflns_number_total             21144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35399g.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7108468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Co1 Co 0.47826(8) -0.02995(4) 1.13205(6) 0.0309(3) Uani 1 1 d .
Co2 Co 0.48635(8) 0.06915(4) 1.24076(6) 0.0273(3) Uani 1 1 d .
Co3 Co 0.48533(8) -0.03295(4) 1.34659(6) 0.0299(3) Uani 1 1 d .
N1 N 0.5195(7) 0.3861(3) 1.2609(4) 0.053(2) Uani 1 1 d .
N2 N 0.5122(7) 0.3142(3) 1.3264(5) 0.055(2) Uani 1 1 d .
N3 N 0.5144(7) 0.3145(3) 1.1885(5) 0.058(3) Uani 1 1 d .
N4 N 0.5309(6) 0.4339(3) 0.9793(4) 0.044(2) Uani 1 1 d .
N5 N 0.5157(6) 0.4312(3) 1.5422(4) 0.041(2) Uani 1 1 d .
N6 N 0.4911(6) 0.1442(3) 1.2464(4) 0.041(2) Uani 1 1 d .
C1 C 0.0589(6) 0.1602(4) 0.7129(6) 0.042(2) Uani 1 1 d .
H1A H 0.0507 0.1266 0.7192 0.051 Uiso 1 1 calc R
H1B H 0.1167 0.1692 0.7446 0.051 Uiso 1 1 calc R
C2 C -0.0790(7) 0.1570(4) 0.7647(6) 0.050(3) Uani 1 1 d .
H2A H -0.0628 0.1240 0.7625 0.060 Uiso 1 1 calc R
H2B H -0.1369 0.1617 0.7298 0.060 Uiso 1 1 calc R
C3 C 0.0565(6) 0.1721(3) 0.6247(6) 0.039(2) Uani 1 1 d .
C4 C -0.0864(6) 0.1700(3) 0.8490(5) 0.036(2) Uani 1 1 d .
C5 C -0.0329(7) 0.1638(4) 0.5746(7) 0.052(3) Uani 1 1 d .
H5A H -0.0759 0.1867 0.5871 0.063 Uiso 1 1 calc R
H5B H -0.0290 0.1671 0.5188 0.063 Uiso 1 1 calc R
C6 C 0.1274(7) 0.1385(4) 0.5983(6) 0.052(3) Uani 1 1 d .
H6A H 0.1854 0.1421 0.6335 0.062 Uiso 1 1 calc R
H6B H 0.1082 0.1060 0.6007 0.062 Uiso 1 1 calc R
C7 C 0.0793(7) 0.2228(4) 0.6124(6) 0.046(2) Uani 1 1 d .
H7A H 0.0742 0.2293 0.5559 0.055 Uiso 1 1 calc R
H7B H 0.0378 0.2433 0.6333 0.055 Uiso 1 1 calc R
C8 C -0.1133(7) 0.2197(4) 0.8551(6) 0.043(2) Uani 1 1 d .
H8A H -0.1200 0.2269 0.9093 0.051 Uiso 1 1 calc R
H8B H -0.0676 0.2405 0.8408 0.051 Uiso 1 1 calc R
C9 C -0.1525(8) 0.1360(4) 0.8744(6) 0.055(3) Uani 1 1 d .
H9A H -0.2100 0.1375 0.8379 0.066 Uiso 1 1 calc R
H9B H -0.1296 0.1040 0.8745 0.066 Uiso 1 1 calc R
C10 C 0.0026(7) 0.1638(4) 0.9020(6) 0.047(2) Uani 1 1 d .
H10A H 0.0453 0.1865 0.8883 0.056 Uiso 1 1 calc R
H10B H -0.0032 0.1691 0.9570 0.056 Uiso 1 1 calc R
C11 C -0.1410(8) 0.1024(4) 0.5421(7) 0.055(3) Uani 1 1 d .
C12 C -0.1714(9) 0.0596(4) 0.5614(8) 0.073(4) Uani 1 1 d .
H12A H -0.1402 0.0428 0.6046 0.088 Uiso 1 1 calc R
C13 C -0.2496(9) 0.0415(4) 0.5155(8) 0.073(4) Uani 1 1 d .
H13A H -0.2692 0.0118 0.5281 0.088 Uiso 1 1 calc R
C14 C -0.2992(7) 0.0653(4) 0.4525(6) 0.045(2) Uani 1 1 d .
C15 C -0.2671(9) 0.1085(4) 0.4370(8) 0.080(4) Uani 1 1 d .
H15A H -0.2991 0.1262 0.3953 0.096 Uiso 1 1 calc R
C16 C -0.1880(9) 0.1273(5) 0.4815(8) 0.081(5) Uani 1 1 d .
H16A H -0.1678 0.1569 0.4692 0.097 Uiso 1 1 calc R
C17 C -0.3805(7) 0.0464(3) 0.4028(5) 0.035(2) Uani 1 1 d .
C18 C 0.1915(9) 0.1238(5) 0.4846(8) 0.069(4) Uani 1 1 d .
C19 C 0.2357(10) 0.0847(5) 0.5186(8) 0.080(4) Uani 1 1 d .
H19A H 0.2306 0.0751 0.5696 0.097 Uiso 1 1 calc R
C20 C 0.2888(8) 0.0597(4) 0.4736(6) 0.056(3) Uani 1 1 d .
H20A H 0.3161 0.0318 0.4940 0.068 Uiso 1 1 calc R
C21 C 0.3017(7) 0.0749(4) 0.4010(6) 0.046(2) Uani 1 1 d .
C22 C 0.2583(8) 0.1148(5) 0.3716(7) 0.068(4) Uani 1 1 d .
H22A H 0.2668 0.1258 0.3222 0.082 Uiso 1 1 calc R
C23 C 0.2017(9) 0.1398(5) 0.4123(7) 0.075(4) Uani 1 1 d .
H23A H 0.1717 0.1668 0.3903 0.090 Uiso 1 1 calc R
C24 C 0.3624(7) 0.0503(3) 0.3562(5) 0.039(2) Uani 1 1 d .
C25 C 0.2046(8) 0.2748(4) 0.6411(8) 0.062(3) Uani 1 1 d .
C26 C 0.1597(9) 0.3095(5) 0.5979(10) 0.092(5) Uani 1 1 d .
H26A H 0.1007 0.3049 0.5712 0.111 Uiso 1 1 calc R
C27 C 0.2016(9) 0.3517(5) 0.5934(8) 0.075(4) Uani 1 1 d .
H27A H 0.1695 0.3762 0.5648 0.089 Uiso 1 1 calc R
C28 C 0.2888(8) 0.3593(4) 0.6292(7) 0.053(3) Uani 1 1 d .
C29 C 0.3319(8) 0.3227(5) 0.6760(9) 0.073(4) Uani 1 1 d .
H29A H 0.3904 0.3268 0.7041 0.087 Uiso 1 1 calc R
C30 C 0.2897(9) 0.2825(5) 0.6802(10) 0.083(5) Uani 1 1 d .
H30A H 0.3197 0.2585 0.7115 0.100 Uiso 1 1 calc R
C31 C 0.3361(9) 0.4047(4) 0.6262(7) 0.055(3) Uani 1 1 d .
C32 C -0.2372(8) 0.2700(4) 0.7970(7) 0.060(3) Uani 1 1 d .
C33 C -0.234(2) 0.2999(9) 0.8615(11) 0.232(18) Uani 1 1 d .
H33A H -0.1999 0.2919 0.9110 0.278 Uiso 1 1 calc R
C34 C -0.2811(14) 0.3412(6) 0.8514(9) 0.125(8) Uani 1 1 d .
H34A H -0.2797 0.3609 0.8952 0.150 Uiso 1 1 calc R
C35 C -0.3289(7) 0.3545(4) 0.7818(6) 0.051(3) Uani 1 1 d .
C36 C -0.3237(15) 0.3282(6) 0.7226(9) 0.142(9) Uani 1 1 d .
H36A H -0.3438 0.3403 0.6717 0.170 Uiso 1 1 calc R
C37 C -0.2885(15) 0.2807(8) 0.7295(10) 0.165(11) Uani 1 1 d .
H37A H -0.3018 0.2591 0.6881 0.198 Uiso 1 1 calc R
C38 C -0.3800(6) 0.4005(3) 0.7738(5) 0.034(2) Uani 1 1 d .
C39 C -0.2189(8) 0.1224(5) 0.9888(7) 0.060(3) Uani 1 1 d .
C40 C -0.2268(9) 0.1391(5) 1.0646(7) 0.078(4) Uani 1 1 d .
H40A H -0.1921 0.1644 1.0875 0.094 Uiso 1 1 calc R
C41 C -0.2863(9) 0.1174(5) 1.1041(7) 0.073(4) Uani 1 1 d .
H41A H -0.2971 0.1303 1.1515 0.088 Uiso 1 1 calc R
C42 C -0.3315(6) 0.0760(4) 1.0745(6) 0.046(3) Uani 1 1 d .
C43 C -0.3216(9) 0.0608(4) 1.0011(7) 0.067(4) Uani 1 1 d .
H43A H -0.3518 0.0336 0.9804 0.080 Uiso 1 1 calc R
C44 C -0.2680(8) 0.0844(4) 0.9564(7) 0.060(3) Uani 1 1 d .
H44A H -0.2654 0.0744 0.9049 0.072 Uiso 1 1 calc R
C45 C -0.3959(7) 0.0533(3) 1.1199(6) 0.041(2) Uani 1 1 d .
C46 C 0.1152(7) 0.1032(4) 0.9447(6) 0.048(3) Uani 1 1 d .
C47 C 0.1364(9) 0.0588(5) 0.9357(9) 0.082(5) Uani 1 1 d .
H47A H 0.0992 0.0395 0.8996 0.098 Uiso 1 1 calc R
C48 C 0.2168(9) 0.0410(4) 0.9821(8) 0.079(5) Uani 1 1 d .
H48A H 0.2341 0.0100 0.9758 0.095 Uiso 1 1 calc R
C49 C 0.2686(6) 0.0695(4) 1.0360(5) 0.041(2) Uani 1 1 d .
C50 C 0.2438(8) 0.1150(4) 1.0415(7) 0.057(3) Uani 1 1 d .
H50A H 0.2803 0.1349 1.0771 0.068 Uiso 1 1 calc R
C51 C 0.1668(8) 0.1324(4) 0.9965(8) 0.067(4) Uani 1 1 d .
H51A H 0.1502 0.1637 1.0012 0.080 Uiso 1 1 calc R
C52 C 0.3513(7) 0.0504(4) 1.0893(6) 0.039(2) Uani 1 1 d .
C53 C 0.5182(9) 0.3614(3) 1.1934(5) 0.056(3) Uani 1 1 d .
C54 C 0.5154(9) 0.3598(3) 1.3248(5) 0.051(3) Uani 1 1 d .
C55 C 0.5092(8) 0.2932(4) 1.2558(5) 0.048(3) Uani 1 1 d .
C56 C 0.5226(10) 0.3872(4) 1.1195(6) 0.063(3) Uani 1 1 d .
C57 C 0.5229(10) 0.4356(4) 1.1154(6) 0.073(4) Uani 1 1 d .
H57A H 0.5187 0.4533 1.1604 0.087 Uiso 1 1 calc R
C58 C 0.5290(10) 0.4573(4) 1.0472(6) 0.067(4) Uani 1 1 d .
H58A H 0.5322 0.4900 1.0467 0.081 Uiso 1 1 calc R
C59 C 0.5301(11) 0.3882(4) 0.9820(7) 0.083(5) Uani 1 1 d .
H59A H 0.5336 0.3712 0.9361 0.099 Uiso 1 1 calc R
C60 C 0.5241(13) 0.3644(4) 1.0500(6) 0.092(5) Uani 1 1 d .
H60A H 0.5211 0.3316 1.0487 0.111 Uiso 1 1 calc R
C61 C 0.5154(8) 0.3851(3) 1.4000(5) 0.049(3) Uani 1 1 d .
C62 C 0.5162(8) 0.4335(3) 1.4042(5) 0.050(3) Uani 1 1 d .
H62A H 0.5166 0.4515 1.3587 0.061 Uiso 1 1 calc R
C63 C 0.5164(8) 0.4548(3) 1.4762(5) 0.050(3) Uani 1 1 d .
H63A H 0.5170 0.4876 1.4784 0.060 Uiso 1 1 calc R
C64 C 0.5159(9) 0.3849(4) 1.5377(6) 0.053(3) Uani 1 1 d .
H64A H 0.5159 0.3679 1.5843 0.064 Uiso 1 1 calc R
C65 C 0.5162(8) 0.3597(3) 1.4678(5) 0.053(3) Uani 1 1 d .
H65A H 0.5168 0.3269 1.4675 0.064 Uiso 1 1 calc R
C66 C 0.5034(8) 0.2418(4) 1.2527(5) 0.047(3) Uani 1 1 d .
C67 C 0.5021(10) 0.2178(3) 1.1825(6) 0.065(4) Uani 1 1 d .
H67A H 0.5059 0.2343 1.1362 0.078 Uiso 1 1 calc R
C68 C 0.4952(9) 0.1694(3) 1.1809(6) 0.058(3) Uani 1 1 d .
H68A H 0.4934 0.1537 1.1328 0.070 Uiso 1 1 calc R
C69 C 0.4916(9) 0.1678(3) 1.3137(6) 0.055(3) Uani 1 1 d .
H69A H 0.4890 0.1508 1.3598 0.066 Uiso 1 1 calc R
C70 C 0.4957(9) 0.2155(3) 1.3184(5) 0.055(3) Uani 1 1 d .
H70A H 0.4933 0.2305 1.3665 0.066 Uiso 1 1 calc R
O1 O -0.0120(5) 0.1855(3) 0.7381(4) 0.056(2) Uani 1 1 d .
O1W O 0.5957(7) -0.0760(4) 1.1722(5) 0.098(4) Uani 1 1 d .
O2 O -0.0622(5) 0.1170(3) 0.5896(5) 0.060(2) Uani 1 1 d .
O3 O 0.1348(6) 0.1501(3) 0.5209(5) 0.074(3) Uani 1 1 d .
O4 O 0.1690(5) 0.2312(3) 0.6525(5) 0.065(2) Uani 1 1 d .
O5 O -0.1983(6) 0.2266(3) 0.8010(5) 0.075(3) Uani 1 1 d .
O6 O -0.1634(6) 0.1488(3) 0.9511(5) 0.076(3) Uani 1 1 d .
O7 O 0.0345(5) 0.1179(3) 0.8936(5) 0.065(2) Uani 1 1 d .
O8 O -0.4262(5) 0.0735(2) 0.3535(4) 0.0461(17) Uani 1 1 d .
O9 O -0.4015(4) 0.0040(2) 0.4111(4) 0.0380(15) Uani 1 1 d .
O10 O 0.3951(5) 0.0118(2) 0.3820(4) 0.0436(17) Uani 1 1 d .
O11 O 0.3764(4) 0.0691(3) 0.2944(4) 0.0472(16) Uani 1 1 d .
O12 O 0.2955(6) 0.4332(3) 0.5685(5) 0.078(3) Uani 1 1 d .
O13 O 0.4078(5) 0.4135(2) 0.6685(4) 0.0470(17) Uani 1 1 d .
O14 O -0.3981(5) 0.4173(3) 0.7071(4) 0.053(2) Uani 1 1 d .
O15 O -0.4004(6) 0.4167(3) 0.8353(4) 0.064(2) Uani 1 1 d .
O16 O -0.4339(5) 0.0171(3) 1.0912(4) 0.0481(18) Uani 1 1 d .
O17 O -0.4040(4) 0.0729(3) 1.1836(4) 0.0474(17) Uani 1 1 d .
O18 O 0.4005(5) 0.0785(2) 1.1347(4) 0.0444(17) Uani 1 1 d .
O19 O 0.3656(5) 0.0063(2) 1.0842(4) 0.0482(18) Uani 1 1 d .
O20 O 0.5077(4) -0.0027(2) 1.2443(3) 0.0291(14) Uani 1 1 d .
N7 N 0.570(3) 0.2068(18) 1.553(3) 0.37(2) Uiso 1 1 d .
C71 C 0.529(3) 0.2485(15) 1.546(2) 0.251(18) Uiso 1 1 d .
C72 C 0.366(8) 0.084(5) 1.611(7) 0.77(7) Uiso 1 1 d .
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
O19 Co1 O20 102.0(3) . .
O19 Co1 O15 90.3(3) . 2_547
O20 Co1 O15 93.4(3) . 2_547
O19 Co1 O16 94.3(3) . 1_655
O20 Co1 O16 91.8(2) . 1_655
O15 Co1 O16 172.2(3) 2_547 1_655
O19 Co1 N4 88.5(3) . 2_647
O20 Co1 N4 169.5(3) . 2_647
O15 Co1 N4 86.6(3) 2_547 2_647
O16 Co1 N4 87.2(3) 1_655 2_647
O19 Co1 O1W 172.8(3) . .
O20 Co1 O1W 84.8(3) . .
O15 Co1 O1W 86.8(4) 2_547 .
O16 Co1 O1W 87.8(4) 1_655 .
N4 Co1 O1W 84.7(3) 2_647 .
O11 Co2 O18 88.0(3) 1_556 .
O11 Co2 O20 97.0(3) 1_556 .
O18 Co2 O20 103.0(2) . .
O11 Co2 O17 176.8(3) 1_556 1_655
O18 Co2 O17 90.3(3) . 1_655
O20 Co2 O17 86.1(3) . 1_655
O11 Co2 O8 90.7(3) 1_556 1_656
O18 Co2 O8 169.1(3) . 1_656
O20 Co2 O8 87.9(2) . 1_656
O17 Co2 O8 90.5(3) 1_655 1_656
O11 Co2 N6 90.2(3) 1_556 .
O18 Co2 N6 85.5(3) . .
O20 Co2 N6 169.1(3) . .
O17 Co2 N6 87.0(3) 1_655 .
O8 Co2 N6 83.7(3) 1_656 .
O20 Co3 O14 95.8(3) . 2_547
O20 Co3 O10 102.6(3) . 1_556
O14 Co3 O10 99.0(3) 2_547 1_556
O20 Co3 O9 89.6(2) . 1_656
O14 Co3 O9 165.3(3) 2_547 1_656
O10 Co3 O9 93.1(3) 1_556 1_656
O20 Co3 N5 170.6(3) . 2_648
O14 Co3 N5 87.7(3) 2_547 2_648
O10 Co3 N5 85.3(3) 1_556 2_648
O9 Co3 N5 85.0(3) 1_656 2_648
O20 Co3 O13 87.2(2) . 2_647
O14 Co3 O13 84.1(3) 2_547 2_647
O10 Co3 O13 169.3(3) 1_556 2_647
O9 Co3 O13 82.6(3) 1_656 2_647
N5 Co3 O13 84.6(3) 2_648 2_647
C54 N1 C53 114.3(8) . .
C54 N2 C55 114.9(8) . .
C55 N3 C53 114.4(8) . .
C59 N4 C58 117.5(8) . .
C59 N4 Co1 120.8(7) . 2_657
C58 N4 Co1 121.5(6) . 2_657
C63 N5 C64 117.3(8) . .
C63 N5 Co3 121.2(6) . 2_658
C64 N5 Co3 121.5(6) . 2_658
C69 N6 C68 117.4(8) . .
C69 N6 Co2 122.5(6) . .
C68 N6 Co2 120.1(6) . .
O1 C1 C3 107.6(8) . .
O1 C1 H1A 110.2 . .
C3 C1 H1A 110.2 . .
O1 C1 H1B 110.2 . .
C3 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
O1 C2 C4 110.1(9) . .
O1 C2 H2A 109.6 . .
C4 C2 H2A 109.6 . .
O1 C2 H2B 109.6 . .
C4 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C5 C3 C7 106.3(9) . .
C5 C3 C1 112.7(8) . .
C7 C3 C1 112.6(8) . .
C5 C3 C6 109.5(8) . .
C7 C3 C6 111.0(8) . .
C1 C3 C6 104.8(8) . .
C8 C4 C10 107.5(8) . .
C8 C4 C9 112.7(8) . .
C10 C4 C9 108.6(9) . .
C8 C4 C2 111.7(8) . .
C10 C4 C2 109.6(8) . .
C9 C4 C2 106.7(8) . .
O2 C5 C3 108.9(9) . .
O2 C5 H5A 109.9 . .
C3 C5 H5A 109.9 . .
O2 C5 H5B 109.9 . .
C3 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
O3 C6 C3 108.1(9) . .
O3 C6 H6A 110.1 . .
C3 C6 H6A 110.1 . .
O3 C6 H6B 110.1 . .
C3 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
O4 C7 C3 108.4(9) . .
O4 C7 H7A 110.0 . .
C3 C7 H7A 110.0 . .
O4 C7 H7B 110.0 . .
C3 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
O5 C8 C4 107.8(8) . .
O5 C8 H8A 110.1 . .
C4 C8 H8A 110.1 . .
O5 C8 H8B 110.1 . .
C4 C8 H8B 110.1 . .
H8A C8 H8B 108.5 . .
O6 C9 C4 107.5(8) . .
O6 C9 H9A 110.2 . .
C4 C9 H9A 110.2 . .
O6 C9 H9B 110.2 . .
C4 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
O7 C10 C4 109.7(9) . .
O7 C10 H10A 109.7 . .
C4 C10 H10A 109.7 . .
O7 C10 H10B 109.7 . .
C4 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C16 C11 C12 120.3(11) . .
C16 C11 O2 125.0(10) . .
C12 C11 O2 114.7(11) . .
C11 C12 C13 118.8(11) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C14 C13 C12 123.0(11) . .
C14 C13 H13A 118.5 . .
C12 C13 H13A 118.5 . .
C15 C14 C13 115.8(10) . .
C15 C14 C17 120.5(9) . .
C13 C14 C17 123.7(10) . .
C14 C15 C16 122.4(11) . .
C14 C15 H15A 118.8 . .
C16 C15 H15A 118.8 . .
C11 C16 C15 119.7(11) . .
C11 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
O8 C17 O9 123.1(9) . .
O8 C17 C14 117.8(8) . .
O9 C17 C14 119.1(9) . .
C23 C18 C19 122.2(11) . .
C23 C18 O3 114.6(11) . .
C19 C18 O3 123.2(11) . .
C18 C19 C20 117.5(11) . .
C18 C19 H19A 121.3 . .
C20 C19 H19A 121.3 . .
C21 C20 C19 122.2(11) . .
C21 C20 H20A 118.9 . .
C19 C20 H20A 118.9 . .
C22 C21 C20 117.5(9) . .
C22 C21 C24 120.4(9) . .
C20 C21 C24 122.1(9) . .
C21 C22 C23 122.7(10) . .
C21 C22 H22A 118.7 . .
C23 C22 H22A 118.7 . .
C18 C23 C22 117.9(12) . .
C18 C23 H23A 121.0 . .
C22 C23 H23A 121.0 . .
O11 C24 O10 124.2(9) . .
O11 C24 C21 117.4(9) . .
O10 C24 C21 118.4(8) . .
C26 C25 C30 119.4(11) . .
C26 C25 O4 124.7(11) . .
C30 C25 O4 115.9(11) . .
C25 C26 C27 119.1(12) . .
C25 C26 H26A 120.5 . .
C27 C26 H26A 120.5 . .
C28 C27 C26 122.3(13) . .
C28 C27 H27A 118.9 . .
C26 C27 H27A 118.9 . .
C27 C28 C29 116.6(11) . .
C27 C28 C31 123.7(11) . .
C29 C28 C31 119.5(10) . .
C30 C29 C28 119.9(12) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C25 122.6(12) . .
C29 C30 H30A 118.7 . .
C25 C30 H30A 118.7 . .
O13 C31 O12 123.6(10) . .
O13 C31 C28 122.8(11) . .
O12 C31 C28 113.4(10) . .
C37 C32 O5 115.9(12) . .
C37 C32 C33 119.4(13) . .
O5 C32 C33 124.2(11) . .
C34 C33 C32 118.9(15) . .
C34 C33 H33A 120.5 . .
C32 C33 H33A 120.5 . .
C35 C34 C33 122.8(15) . .
C35 C34 H34A 118.6 . .
C33 C34 H34A 118.6 . .
C36 C35 C34 116.4(12) . .
C36 C35 C38 122.7(10) . .
C34 C35 C38 120.7(10) . .
C35 C36 C37 123.9(14) . .
C35 C36 H36A 118.1 . .
C37 C36 H36A 118.1 . .
C32 C37 C36 116.2(15) . .
C32 C37 H37A 121.9 . .
C36 C37 H37A 121.9 . .
O14 C38 O15 126.9(9) . .
O14 C38 C35 116.5(8) . .
O15 C38 C35 116.6(8) . .
C44 C39 O6 125.1(10) . .
C44 C39 C40 120.5(10) . .
O6 C39 C40 114.4(11) . .
C41 C40 C39 118.7(11) . .
C41 C40 H40A 120.6 . .
C39 C40 H40A 120.6 . .
C40 C41 C42 121.2(10) . .
C40 C41 H41A 119.4 . .
C42 C41 H41A 119.4 . .
C43 C42 C41 117.9(9) . .
C43 C42 C45 122.3(9) . .
C41 C42 C45 119.5(9) . .
C42 C43 C44 122.1(10) . .
C42 C43 H43A 118.9 . .
C44 C43 H43A 118.9 . .
C39 C44 C43 119.1(10) . .
C39 C44 H44A 120.5 . .
C43 C44 H44A 120.5 . .
O16 C45 O17 127.2(9) . .
O16 C45 C42 116.9(8) . .
O17 C45 C42 115.9(9) . .
C47 C46 C51 122.7(10) . .
C47 C46 O7 114.0(10) . .
C51 C46 O7 123.2(10) . .
C46 C47 C48 118.6(11) . .
C46 C47 H47A 120.7 . .
C48 C47 H47A 120.7 . .
C49 C48 C47 119.5(11) . .
C49 C48 H48A 120.2 . .
C47 C48 H48A 120.2 . .
C50 C49 C48 119.0(9) . .
C50 C49 C52 120.7(9) . .
C48 C49 C52 120.2(9) . .
C49 C50 C51 121.5(11) . .
C49 C50 H50A 119.2 . .
C51 C50 H50A 119.2 . .
C46 C51 C50 118.5(11) . .
C46 C51 H51A 120.7 . .
C50 C51 H51A 120.7 . .
O18 C52 O19 125.3(9) . .
O18 C52 C49 118.2(9) . .
O19 C52 C49 116.4(9) . .
N3 C53 N1 124.6(8) . .
N3 C53 C56 116.8(8) . .
N1 C53 C56 118.6(9) . .
N2 C54 N1 125.8(8) . .
N2 C54 C61 117.6(8) . .
N1 C54 C61 116.6(8) . .
N3 C55 N2 125.8(9) . .
N3 C55 C66 116.1(8) . .
N2 C55 C66 118.0(8) . .
C60 C56 C57 115.6(10) . .
C60 C56 C53 121.6(9) . .
C57 C56 C53 122.8(9) . .
C58 C57 C56 120.3(9) . .
C58 C57 H57A 119.8 . .
C56 C57 H57A 119.8 . .
C57 C58 N4 122.9(9) . .
C57 C58 H58A 118.6 . .
N4 C58 H58A 118.6 . .
N4 C59 C60 122.0(10) . .
N4 C59 H59A 119.0 . .
C60 C59 H59A 119.0 . .
C56 C60 C59 121.6(11) . .
C56 C60 H60A 119.2 . .
C59 C60 H60A 119.2 . .
C65 C61 C62 118.9(8) . .
C65 C61 C54 118.9(8) . .
C62 C61 C54 122.1(8) . .
C63 C62 C61 119.2(8) . .
C63 C62 H62A 120.4 . .
C61 C62 H62A 120.4 . .
N5 C63 C62 123.0(9) . .
N5 C63 H63A 118.5 . .
C62 C63 H63A 118.5 . .
N5 C64 C65 124.3(9) . .
N5 C64 H64A 117.8 . .
C65 C64 H64A 117.9 . .
C61 C65 C64 117.2(9) . .
C61 C65 H65A 121.4 . .
C64 C65 H65A 121.4 . .
C70 C66 C67 117.1(9) . .
C70 C66 C55 121.8(8) . .
C67 C66 C55 121.1(8) . .
C66 C67 C68 119.9(9) . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
N6 C68 C67 122.1(8) . .
N6 C68 H68A 119.0 . .
C67 C68 H68A 119.0 . .
N6 C69 C70 123.1(8) . .
N6 C69 H69A 118.4 . .
C70 C69 H69A 118.4 . .
C69 C70 C66 120.3(8) . .
C69 C70 H70A 119.9 . .
C66 C70 H70A 119.9 . .
C1 O1 C2 115.1(8) . .
C11 O2 C5 115.7(9) . .
C18 O3 C6 118.0(9) . .
C25 O4 C7 116.4(9) . .
C32 O5 C8 118.4(9) . .
C39 O6 C9 119.1(9) . .
C10 O7 C46 118.6(8) . .
C17 O8 Co2 138.3(6) . 1_454
C17 O9 Co3 127.3(6) . 1_454
C24 O10 Co3 133.3(6) . 1_554
C24 O11 Co2 131.8(7) . 1_554
C31 O13 Co3 130.3(7) . 2_657
C38 O14 Co3 135.2(6) . 2_557
C38 O15 Co1 138.5(6) . 2_557
C45 O16 Co1 132.6(6) . 1_455
C45 O17 Co2 127.1(6) . 1_455
C52 O18 Co2 132.2(6) . .
C52 O19 Co1 127.7(7) . .
Co3 O20 Co1 127.4(3) . .
Co3 O20 Co2 113.1(3) . .
Co1 O20 Co2 110.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O19 2.023(7) .
Co1 O20 2.037(5) .
Co1 O15 2.053(7) 2_547
Co1 O16 2.088(7) 1_655
Co1 N4 2.141(7) 2_647
Co1 O1W 2.204(9) .
Co2 O11 2.034(6) 1_556
Co2 O18 2.038(6) .
Co2 O20 2.062(6) .
Co2 O17 2.070(6) 1_655
Co2 O8 2.125(6) 1_656
Co2 N6 2.131(8) .
Co3 O20 2.028(5) .
Co3 O14 2.028(7) 2_547
Co3 O10 2.031(6) 1_556
Co3 O9 2.126(6) 1_656
Co3 N5 2.156(8) 2_648
Co3 O13 2.260(7) 2_647
N1 C54 1.334(11) .
N1 C53 1.347(12) .
N2 C54 1.293(12) .
N2 C55 1.339(11) .
N3 C55 1.314(11) .
N3 C53 1.333(13) .
N4 C59 1.295(13) .
N4 C58 1.340(12) .
N4 Co1 2.141(7) 2_657
N5 C63 1.313(11) .
N5 C64 1.315(12) .
N5 Co3 2.156(8) 2_658
N6 C69 1.328(11) .
N6 C68 1.338(12) .
C1 O1 1.419(11) .
C1 C3 1.536(13) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O1 1.431(12) .
C2 C4 1.510(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.475(14) .
C3 C7 1.501(14) .
C3 C6 1.559(13) .
C4 C8 1.475(13) .
C4 C10 1.483(13) .
C4 C9 1.507(13) .
C5 O2 1.436(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O3 1.385(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O4 1.417(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O5 1.446(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O6 1.398(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O7 1.404(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.340(16) .
C11 C12 1.358(16) .
C11 O2 1.372(12) .
C12 C13 1.388(16) .
C12 H12A 0.9300 .
C13 C14 1.368(14) .
C13 H13A 0.9300 .
C14 C15 1.361(16) .
C14 C17 1.457(14) .
C15 C16 1.395(17) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 O8 1.248(11) .
C17 O9 1.259(10) .
C18 C23 1.351(16) .
C18 C19 1.365(18) .
C18 O3 1.366(12) .
C19 C20 1.400(15) .
C19 H19A 0.9300 .
C20 C21 1.359(13) .
C20 H20A 0.9300 .
C21 C22 1.355(15) .
C21 C24 1.471(12) .
C22 C23 1.390(15) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 O11 1.235(10) .
C24 O10 1.245(11) .
C25 C26 1.337(17) .
C25 C30 1.349(17) .
C25 O4 1.374(13) .
C26 C27 1.362(17) .
C26 H26A 0.9300 .
C27 C28 1.359(16) .
C27 H27A 0.9300 .
C28 C29 1.394(16) .
C28 C31 1.477(15) .
C29 C30 1.313(16) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 O13 1.210(13) .
C31 O12 1.331(14) .
C32 C37 1.299(18) .
C32 O5 1.360(12) .
C32 C33 1.38(2) .
C33 C34 1.37(2) .
C33 H33A 0.9300 .
C34 C35 1.324(18) .
C34 H34A 0.9300 .
C35 C36 1.270(17) .
C35 C38 1.507(13) .
C36 C37 1.44(2) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 O14 1.217(10) .
C38 O15 1.237(11) .
C39 C44 1.366(16) .
C39 O6 1.367(12) .
C39 C40 1.404(16) .
C40 C41 1.362(15) .
C40 H40A 0.9300 .
C41 C42 1.404(15) .
C41 H41A 0.9300 .
C42 C43 1.359(13) .
C42 C45 1.494(12) .
C43 C44 1.382(14) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 O16 1.230(11) .
C45 O17 1.248(11) .
C46 C47 1.315(16) .
C46 C51 1.347(16) .
C46 O7 1.421(12) .
C47 C48 1.411(16) .
C47 H47A 0.9300 .
C48 C49 1.358(15) .
C48 H48A 0.9300 .
C49 C50 1.350(15) .
C49 C52 1.503(13) .
C50 C51 1.360(15) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 O18 1.254(12) .
C52 O19 1.272(11) .
C53 C56 1.471(13) .
C54 C61 1.469(12) .
C55 C66 1.459(14) .
C56 C60 1.355(14) .
C56 C57 1.374(14) .
C57 C58 1.335(13) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.359(15) .
C59 H59A 0.9300 .
C60 H60A 0.9300 .
C61 C65 1.362(12) .
C61 C62 1.375(13) .
C62 C63 1.369(12) .
C62 H62A 0.9300 .
C63 H63A 0.9300 .
C64 C65 1.390(13) .
C64 H64A 0.9300 .
C65 H65A 0.9300 .
C66 C70 1.369(12) .
C66 C67 1.374(12) .
C67 C68 1.377(14) .
C67 H67A 0.9300 .
C68 H68A 0.9300 .
C69 C70 1.356(13) .
C69 H69A 0.9300 .
C70 H70A 0.9300 .
O8 Co2 2.125(6) 1_454
O9 Co3 2.126(6) 1_454
O10 Co3 2.031(6) 1_554
O11 Co2 2.034(6) 1_554
O13 Co3 2.260(7) 2_657
O14 Co3 2.028(7) 2_557
O15 Co1 2.053(7) 2_557
O16 Co1 2.088(6) 1_455
O17 Co2 2.070(6) 1_455
N7 C71 1.33(5) .
