#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515634.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_1515634
loop_
_publ_author_name
'Alkordi, Mohamed H.'
'Belof, Jonathan L.'
'Rivera, Edwin'
'Wojtas, Lukasz'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Insight into the construction of metal--organic polyhedra: metal--organic
 cubes as a case study
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1695
_journal_paper_doi               10.1039/c1sc00269d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C132 H156 Co8 N84 O58.5'
_chemical_formula_weight         4326.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-04-04 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.221(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.155(5)
_cell_length_b                   19.422(5)
_cell_length_c                   22.792(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8922(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59827
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    6.624
_exptl_absorpt_correction_T_max  0.5572
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         14148
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+27.9401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                9068
_reflns_number_total             14148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00269d.txt
_cod_data_source_block           1d
_cod_original_formula_sum        'C132 H156 Co8 N84 O58.50'
_cod_database_code               1515634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 1.07075(5) 0.79175(5) 0.86557(4) 0.0179(3) Uani 1 1 d .
Co2 Co 1.01140(5) 1.07637(5) 0.77950(4) 0.0183(3) Uani 1 1 d .
Co3 Co 0.77569(5) 1.08651(5) 0.93569(5) 0.0188(3) Uani 1 1 d .
Co4 Co 0.83331(5) 0.80431(5) 1.02184(4) 0.0171(3) Uani 1 1 d .
C1 C 0.9007(3) 1.0584(3) 0.8674(3) 0.0183(15) Uani 1 1 d .
H1 H 0.9084 1.0130 0.8784 0.022 Uiso 1 1 calc R
C2 C 0.8592(3) 1.1620(3) 0.8646(3) 0.0171(14) Uani 1 1 d .
C3 C 0.9102(3) 1.1579(3) 0.8236(3) 0.0198(15) Uani 1 1 d .
C4 C 0.9423(3) 1.2002(3) 0.7793(3) 0.0200(15) Uani 1 1 d .
C5 C 0.9499(4) 1.3034(4) 0.7195(3) 0.0335(19) Uani 1 1 d .
H5A H 0.9430 1.3520 0.7271 0.040 Uiso 1 1 calc R
H5B H 0.9310 1.2925 0.6814 0.040 Uiso 1 1 calc R
C6 C 1.0218(4) 1.2877(4) 0.7197(4) 0.041(2) Uani 1 1 d .
H6A H 1.0415 1.3040 0.7560 0.049 Uiso 1 1 calc R
H6B H 1.0430 1.3118 0.6875 0.049 Uiso 1 1 calc R
C7 C 1.0341(4) 1.2113(3) 0.7136(3) 0.0241(16) Uani 1 1 d .
H7A H 1.0227 1.1969 0.6741 0.029 Uiso 1 1 calc R
H7B H 1.0809 1.2020 0.7198 0.029 Uiso 1 1 calc R
C8 C 0.8105(3) 1.2113(3) 0.8866(3) 0.0213(15) Uani 1 1 d .
C9 C 0.7100(4) 1.2267(3) 0.9397(3) 0.0271(17) Uani 1 1 d .
H9A H 0.7212 1.2382 0.9799 0.032 Uiso 1 1 calc R
H9B H 0.6682 1.2019 0.9398 0.032 Uiso 1 1 calc R
C10 C 0.7024(4) 1.2918(3) 0.9046(3) 0.0312(18) Uani 1 1 d .
H10A H 0.6707 1.3219 0.9236 0.037 Uiso 1 1 calc R
H10B H 0.6856 1.2808 0.8657 0.037 Uiso 1 1 calc R
C11 C 0.7685(4) 1.3283(3) 0.8992(4) 0.0331(19) Uani 1 1 d .
H11A H 0.7647 1.3660 0.8715 0.040 Uiso 1 1 calc R
H11B H 0.7815 1.3470 0.9370 0.040 Uiso 1 1 calc R
C12 C 1.0526(3) 0.9442(3) 0.8411(3) 0.0198(16) Uani 1 1 d .
H12 H 1.0799 0.9621 0.8703 0.024 Uiso 1 1 calc R
C13 C 0.9834(3) 0.9364(3) 0.7679(3) 0.0189(15) Uani 1 1 d .
C14 C 0.9994(3) 0.8711(3) 0.7861(3) 0.0196(16) Uani 1 1 d .
C15 C 0.9410(4) 0.9710(3) 0.7247(3) 0.0233(16) Uani 1 1 d .
C16 C 0.9125(4) 1.0763(4) 0.6779(3) 0.0310(18) Uani 1 1 d .
H16A H 0.9384 1.1142 0.6624 0.037 Uiso 1 1 calc R
H16B H 0.8745 1.0954 0.6981 0.037 Uiso 1 1 calc R
C17 C 0.8886(4) 1.0309(3) 0.6272(3) 0.0348(19) Uani 1 1 d .
H17A H 0.8588 1.0570 0.6021 0.042 Uiso 1 1 calc R
H17B H 0.9262 1.0165 0.6038 0.042 Uiso 1 1 calc R
C18 C 0.8531(4) 0.9685(4) 0.6509(4) 0.042(2) Uani 1 1 d .
H18A H 0.8108 0.9822 0.6675 0.050 Uiso 1 1 calc R
H18B H 0.8445 0.9362 0.6193 0.050 Uiso 1 1 calc R
C19 C 0.9884(4) 0.7995(3) 0.7682(3) 0.0259(17) Uani 1 1 d .
C20 C 0.9446(5) 0.7132(4) 0.7002(4) 0.052(3) Uani 1 1 d .
H20A H 0.9793 0.6979 0.6738 0.062 Uiso 1 1 calc R
H20B H 0.9024 0.7095 0.6798 0.062 Uiso 1 1 calc R
C21 C 0.9439(5) 0.6693(4) 0.7538(4) 0.050(2) Uani 1 1 d .
H21A H 0.9422 0.6213 0.7423 0.060 Uiso 1 1 calc R
H21B H 0.9043 0.6793 0.7763 0.060 Uiso 1 1 calc R
C22 C 1.0043(4) 0.6808(3) 0.7923(3) 0.0301(18) Uani 1 1 d .
H22A H 0.9983 0.6569 0.8292 0.036 Uiso 1 1 calc R
H22B H 1.0430 0.6615 0.7732 0.036 Uiso 1 1 calc R
C23 C 0.9471(3) 0.8241(3) 0.9363(3) 0.0195(15) Uani 1 1 d .
H23 H 0.9344 0.8653 0.9189 0.023 Uiso 1 1 calc R
C24 C 1.0009(3) 0.7299(3) 0.9556(3) 0.0193(15) Uani 1 1 d .
C25 C 0.9498(3) 0.7357(3) 0.9950(3) 0.0193(15) Uani 1 1 d .
C26 C 1.0528(4) 0.6812(3) 0.9408(3) 0.0234(16) Uani 1 1 d .
C27 C 1.1497(4) 0.6581(4) 0.8842(3) 0.0311(18) Uani 1 1 d .
H27A H 1.1876 0.6868 0.8749 0.037 Uiso 1 1 calc R
H27B H 1.1385 0.6315 0.8495 0.037 Uiso 1 1 calc R
C28 C 1.1678(5) 0.6098(5) 0.9337(5) 0.068(3) Uani 1 1 d .
H28A H 1.2009 0.5773 0.9202 0.082 Uiso 1 1 calc R
H28B H 1.1869 0.6360 0.9658 0.082 Uiso 1 1 calc R
C29 C 1.1092(4) 0.5717(4) 0.9550(4) 0.048(3) Uani 1 1 d .
H29A H 1.0931 0.5410 0.9246 0.058 Uiso 1 1 calc R
H29B H 1.1213 0.5442 0.9889 0.058 Uiso 1 1 calc R
C30 C 0.9197(4) 0.6969(3) 1.0432(3) 0.0235(17) Uani 1 1 d .
C31 C 0.9229(4) 0.6089(4) 1.1194(3) 0.0302(18) Uani 1 1 d .
H31A H 0.9336 0.6300 1.1568 0.036 Uiso 1 1 calc R
H31B H 0.9395 0.5620 1.1197 0.036 Uiso 1 1 calc R
C32 C 0.8492(4) 0.6088(3) 1.1101(3) 0.0311(19) Uani 1 1 d .
H32A H 0.8277 0.5873 1.1434 0.037 Uiso 1 1 calc R
H32B H 0.8384 0.5821 1.0753 0.037 Uiso 1 1 calc R
C33 C 0.8235(4) 0.6816(3) 1.1028(3) 0.0312(19) Uani 1 1 d .
H33A H 0.7765 0.6805 1.0934 0.037 Uiso 1 1 calc R
H33B H 0.8292 0.7067 1.1392 0.037 Uiso 1 1 calc R
C34 C 0.8218(3) 0.9553(3) 0.9930(3) 0.0200(15) Uani 1 1 d .
H34 H 0.8451 0.9738 1.0246 0.024 Uiso 1 1 calc R
C35 C 0.7647(3) 0.9468(3) 0.9116(3) 0.0193(15) Uani 1 1 d .
C36 C 0.7749(3) 0.8814(3) 0.9336(3) 0.0168(15) Uani 1 1 d .
C37 C 0.7352(4) 0.9817(3) 0.8608(3) 0.0226(16) Uani 1 1 d .
C38 C 0.7017(4) 1.0891(3) 0.8199(3) 0.0291(18) Uani 1 1 d .
H38A H 0.7202 1.1352 0.8204 0.035 Uiso 1 1 calc R
H38B H 0.6541 1.0929 0.8256 0.035 Uiso 1 1 calc R
C39 C 0.7153(4) 1.0557(4) 0.7606(3) 0.0330(19) Uani 1 1 d .
H39A H 0.6932 1.0814 0.7297 0.040 Uiso 1 1 calc R
H39B H 0.7626 1.0559 0.7528 0.040 Uiso 1 1 calc R
C40 C 0.6899(4) 0.9823(4) 0.7614(3) 0.0299(18) Uani 1 1 d .
H40A H 0.6418 0.9823 0.7622 0.036 Uiso 1 1 calc R
H40B H 0.7041 0.9585 0.7262 0.036 Uiso 1 1 calc R
C41 C 0.7575(3) 0.8101(3) 0.9204(3) 0.0211(16) Uani 1 1 d .
C42 C 0.6963(4) 0.7221(3) 0.8678(3) 0.0312(18) Uani 1 1 d .
H42A H 0.6826 0.7152 0.8273 0.037 Uiso 1 1 calc R
H42B H 0.6598 0.7090 0.8930 0.037 Uiso 1 1 calc R
C43 C 0.7559(4) 0.6787(3) 0.8812(3) 0.0288(18) Uani 1 1 d .
H43A H 0.7910 0.6893 0.8536 0.035 Uiso 1 1 calc R
H43B H 0.7446 0.6304 0.8767 0.035 Uiso 1 1 calc R
C44 C 0.7804(4) 0.6916(3) 0.9433(3) 0.0271(17) Uani 1 1 d .
H44A H 0.7492 0.6720 0.9709 0.033 Uiso 1 1 calc R
H44B H 0.8228 0.6688 0.9489 0.033 Uiso 1 1 calc R
C45 C 0.7752(3) 1.1207(3) 1.0535(3) 0.0217(16) Uani 1 1 d .
C46 C 0.7094(4) 1.0951(3) 1.0413(3) 0.0268(17) Uani 1 1 d .
C47 C 0.7579(3) 0.8503(3) 1.1157(3) 0.0205(16) Uani 1 1 d .
C48 C 0.5975(5) 1.0602(7) 1.0728(4) 0.072(4) Uani 1 1 d .
C50 C 0.6329(4) 1.0530(4) 0.9687(4) 0.040(2) Uani 1 1 d .
C51 C 0.6372(4) 0.8573(4) 1.1313(4) 0.037(2) Uani 1 1 d .
H51A H 0.6196 0.8958 1.1089 0.045 Uiso 1 1 calc R
H51B H 0.6099 0.8513 1.1658 0.045 Uiso 1 1 calc R
C52 C 0.6356(4) 0.7927(5) 1.0944(4) 0.049(2) Uani 1 1 d .
H52A H 0.6446 0.7531 1.1192 0.058 Uiso 1 1 calc R
H52B H 0.5916 0.7870 1.0776 0.058 Uiso 1 1 calc R
C53 C 0.6855(4) 0.7955(4) 1.0463(3) 0.0305(18) Uani 1 1 d .
H53A H 0.6871 0.7511 1.0268 0.037 Uiso 1 1 calc R
H53B H 0.6716 0.8295 1.0176 0.037 Uiso 1 1 calc R
C54 C 1.0695(3) 1.1342(3) 0.8914(3) 0.0194(16) Uani 1 1 d .
H54 H 1.0305 1.1408 0.9123 0.023 Uiso 1 1 calc R
C55 C 1.1240(3) 0.8572(3) 0.9762(3) 0.0177(15) Uani 1 1 d .
H55 H 1.0863 0.8548 0.9996 0.021 Uiso 1 1 calc R
C56 C 1.1377(3) 1.1061(3) 0.8218(3) 0.0192(16) Uani 1 1 d .
C57 C 1.1743(3) 1.1329(3) 0.8681(3) 0.0211(16) Uani 1 1 d .
C58 C 1.1903(3) 0.8474(3) 0.9021(3) 0.0215(16) Uani 1 1 d .
C59 C 1.2024(4) 0.8212(4) 0.8429(3) 0.0298(18) Uani 1 1 d .
C60 C 1.1567(4) 0.7695(4) 0.7569(3) 0.0284(17) Uani 1 1 d .
H60A H 1.1187 0.7846 0.7340 0.034 Uiso 1 1 calc R
H60B H 1.1570 0.7196 0.7570 0.034 Uiso 1 1 calc R
C61 C 1.2188(5) 0.7954(6) 0.7290(4) 0.060(3) Uani 1 1 d .
H61A H 1.2264 0.7685 0.6938 0.072 Uiso 1 1 calc R
H61B H 1.2111 0.8426 0.7167 0.072 Uiso 1 1 calc R
C62 C 1.2775(5) 0.7940(6) 0.7629(4) 0.073(4) Uani 1 1 d .
H62A H 1.3116 0.8211 0.7438 0.087 Uiso 1 1 calc R
H62B H 1.2934 0.7470 0.7664 0.087 Uiso 1 1 calc R
C63 C 1.1467(4) 1.0832(4) 0.7612(3) 0.0274(18) Uani 1 1 d .
C64 C 1.0944(4) 1.0414(4) 0.6737(3) 0.0308(18) Uani 1 1 d .
H64A H 1.0641 1.0029 0.6696 0.037 Uiso 1 1 calc R
H64B H 1.0802 1.0773 0.6470 0.037 Uiso 1 1 calc R
C65 C 1.1619(5) 1.0191(8) 0.6580(5) 0.097(5) Uani 1 1 d .
H65A H 1.1675 0.9725 0.6726 0.116 Uiso 1 1 calc R
H65B H 1.1638 1.0166 0.6156 0.116 Uiso 1 1 calc R
C66 C 1.2153(5) 1.0562(8) 0.6763(4) 0.091(5) Uani 1 1 d .
H66A H 1.2219 1.0946 0.6498 0.109 Uiso 1 1 calc R
H66B H 1.2545 1.0273 0.6747 0.109 Uiso 1 1 calc R
C103 C 0.5796(8) 1.0829(14) 1.0111(9) 0.042(8) Uani 0.48(4) 1 d P
C104 C 0.5970(11) 1.0241(19) 1.0225(8) 0.073(13) Uani 0.52(4) 1 d P
H300 H 1.000(5) 0.646(5) 1.069(5) 0.087 Uiso 1 1 d .
H301 H 0.742(5) 0.906(5) 0.805(4) 0.087 Uiso 1 1 d .
H302 H 0.847(5) 1.293(6) 0.864(5) 0.087 Uiso 1 1 d .
H303 H 1.020(5) 0.603(6) 0.976(5) 0.087 Uiso 1 1 d .
H304 H 0.685(6) 1.082(6) 1.114(5) 0.087 Uiso 1 1 d .
H305 H 0.712(5) 0.908(5) 1.169(5) 0.087 Uiso 1 1 d .
N1 N 0.9155(3) 0.7950(2) 0.9815(2) 0.0169(12) Uani 1 1 d .
N2 N 0.9986(3) 0.7868(2) 0.9195(2) 0.0184(13) Uani 1 1 d .
N3 N 1.0927(3) 0.7024(3) 0.9003(2) 0.0220(13) Uani 1 1 d .
N4 N 1.0572(3) 0.6206(3) 0.9709(3) 0.0335(17) Uani 1 1 d .
N5 N 0.9541(3) 0.6478(3) 1.0716(2) 0.0249(14) Uani 1 1 d .
N6 N 0.8597(3) 0.7168(2) 1.0556(2) 0.0192(13) Uani 1 1 d .
N7 N 0.7520(3) 0.8132(3) 1.0680(2) 0.0201(13) Uani 1 1 d .
N8 N 0.6655(4) 1.0846(5) 1.0842(3) 0.058(3) Uani 1 1 d .
N9 N 0.6987(3) 1.0809(3) 0.9864(3) 0.0227(13) Uani 1 1 d .
N10 N 0.7064(3) 0.8718(3) 1.1489(3) 0.0311(16) Uani 1 1 d .
N11 N 0.8174(3) 1.1161(2) 1.0063(2) 0.0169(12) Uani 1 1 d .
N12 N 0.8118(3) 0.8879(3) 0.9842(2) 0.0198(13) Uani 1 1 d .
N13 N 0.7937(3) 0.9922(2) 0.9504(2) 0.0175(12) Uani 1 1 d .
N14 N 0.7307(3) 1.0488(3) 0.8675(2) 0.0199(13) Uani 1 1 d .
N15 N 0.7160(3) 0.9469(3) 0.8135(2) 0.0246(14) Uani 1 1 d .
N16 N 0.7139(3) 0.7954(3) 0.8776(3) 0.0263(14) Uani 1 1 d .
N17 N 0.7880(3) 0.7652(3) 0.9551(2) 0.0212(13) Uani 1 1 d .
N18 N 1.0157(3) 0.7543(3) 0.8037(2) 0.0198(13) Uani 1 1 d .
N19 N 0.9565(3) 0.7856(3) 0.7176(3) 0.0386(17) Uani 1 1 d .
N20 N 0.8942(3) 0.9354(3) 0.6963(3) 0.0357(16) Uani 1 1 d .
N21 N 0.9535(3) 1.0368(3) 0.7199(2) 0.0226(13) Uani 1 1 d .
N22 N 0.9356(3) 1.0927(2) 0.8272(2) 0.0179(12) Uani 1 1 d .
N23 N 0.8531(3) 1.0984(2) 0.8895(2) 0.0185(13) Uani 1 1 d .
N24 N 0.7620(3) 1.1826(3) 0.9149(2) 0.0207(13) Uani 1 1 d .
N25 N 0.8183(3) 1.2790(3) 0.8789(3) 0.0251(15) Uani 1 1 d .
N26 N 0.9951(3) 1.1716(3) 0.7557(2) 0.0209(13) Uani 1 1 d .
N27 N 0.9174(3) 1.2620(3) 0.7654(2) 0.0282(15) Uani 1 1 d .
N28 N 1.0720(3) 1.1076(2) 0.8376(2) 0.0172(12) Uani 1 1 d .
N29 N 1.1297(3) 1.1501(2) 0.9116(2) 0.0174(12) Uani 1 1 d .
N30 N 1.0916(3) 1.0675(3) 0.7345(2) 0.0203(13) Uani 1 1 d .
N31 N 1.2077(3) 1.0831(4) 0.7371(3) 0.051(2) Uani 1 1 d .
N32 N 1.1270(3) 0.8348(3) 0.9215(2) 0.0201(13) Uani 1 1 d .
N33 N 1.1503(3) 0.7950(3) 0.8178(2) 0.0213(13) Uani 1 1 d .
N34 N 1.2644(4) 0.8223(4) 0.8218(3) 0.059(2) Uani 1 1 d .
N35 N 1.0185(3) 0.9817(3) 0.8032(2) 0.0194(13) Uani 1 1 d .
N36 N 1.0424(3) 0.8770(3) 0.8320(2) 0.0192(13) Uani 1 1 d .
N101 N 0.7640(4) 0.7961(3) 0.7478(3) 0.0405(18) Uani 1 1 d .
N102 N 0.3610(5) 0.7248(4) 0.9152(4) 0.059(2) Uani 1 1 d .
N103 N 0.3514(4) 0.9914(4) 0.7690(3) 0.049(2) Uani 1 1 d .
N104 N 0.4118(5) 0.9556(4) 0.4138(4) 0.068(3) Uani 1 1 d .
N105 N 0.0000 0.0000 1.0000 0.027(2) Uani 1 2 d S
N106 N 0.4770(7) 0.3757(9) 0.8888(9) 0.149(7) Uiso 0.75 1 d PD
N107 N 0.0784(7) 0.6326(8) 0.4371(6) 0.116(5) Uiso 0.75 1 d PD
O103 O 0.8131(3) 0.8329(3) 0.7593(3) 0.065(2) Uani 1 1 d .
O104 O 0.7688(3) 0.7329(3) 0.7395(2) 0.0553(18) Uani 1 1 d .
O105 O 0.7075(3) 0.8237(3) 0.7467(2) 0.0386(14) Uani 1 1 d .
O106 O 0.3777(5) 0.7770(4) 0.8916(4) 0.101(3) Uani 1 1 d .
O107 O 0.3054(4) 0.7030(4) 0.9224(4) 0.087(3) Uani 1 1 d .
O108 O 0.4059(6) 0.6908(7) 0.9372(7) 0.176(6) Uani 1 1 d .
O109 O 0.3852(3) 0.9390(3) 0.7623(3) 0.0631(19) Uani 1 1 d .
O110 O 0.3029(3) 0.9893(3) 0.8048(2) 0.0471(15) Uani 1 1 d .
O111 O 0.3635(3) 1.0467(3) 0.7433(3) 0.0607(18) Uani 1 1 d .
O112 O 0.4149(4) 0.9257(3) 0.4590(3) 0.0616(19) Uani 1 1 d .
O113 O 0.4611(6) 0.9512(4) 0.3781(4) 0.105(3) Uani 1 1 d .
O114 O 0.3586(4) 0.9918(4) 0.3996(4) 0.085(2) Uani 1 1 d .
O115 O 0.0163(10) -0.0175(10) 0.9503(7) 0.087(6) Uani 0.50 1 d P
O116 O 0.0130(12) 0.0407(12) 0.9624(8) 0.113(7) Uani 0.50 1 d P
O117 O 0.0025(10) 0.0583(7) 1.0114(12) 0.106(7) Uani 0.50 1 d P
O200 O 0.5305(5) 0.3473(5) 0.8962(4) 0.074(3) Uiso 0.75 1 d PD
O201 O 0.4595(18) 0.4178(17) 0.9251(14) 0.42(2) Uiso 0.75 1 d PD
O202 O 0.4281(11) 0.3664(12) 0.8586(9) 0.229(10) Uiso 0.75 1 d PD
O205 O 0.0592(10) 0.5917(10) 0.4746(8) 0.212(9) Uiso 0.75 1 d PD
O206 O 0.0632(9) 0.6945(8) 0.4422(8) 0.167(7) Uiso 0.75 1 d PD
O207 O 0.1059(3) 0.6086(3) 0.3979(3) 0.0287(15) Uiso 0.75 1 d PD
O501 O 0.0145(12) 0.7125(11) 0.4382(10) 0.039(5) Uiso 0.25 1 d P
O503 O 0.4994(9) 0.8856(9) 0.0825(8) 0.108(6) Uiso 0.50 1 d P
O504 O 0.4422(6) 0.3399(6) 0.0475(5) 0.140(4) Uiso 1 1 d .
O505 O 0.0837(3) 0.6148(3) 0.1366(2) 0.0460(15) Uiso 1 1 d .
O506 O 0.5411(13) 0.2197(13) 0.9510(12) 0.152(10) Uiso 0.50 1 d P
O507 O 0.6625(6) 0.4185(5) 1.0009(5) 0.085(3) Uiso 0.75 1 d P
O508 O 0.6100(16) 0.4250(15) 0.9908(13) 0.073(8) Uiso 0.25 1 d P
O509 O 0.5299(8) 0.4367(8) 0.9996(7) 0.083(5) Uiso 0.50 1 d P
O512 O 0.5000 0.5000 1.0000 0.51(5) Uiso 0.60 2 d SP
O514 O 0.5160(3) 0.9719(3) 0.7264(3) 0.0515(16) Uiso 1 1 d .
O515 O 0.5516(13) 0.9837(14) 0.8504(11) 0.050(7) Uiso 0.25 1 d P
O516 O 0.5365(4) 1.0162(5) 0.8494(4) 0.088(3) Uiso 1 1 d .
O517 O 0.3937(17) 0.9155(17) 0.3632(15) 0.061(9) Uiso 0.20 1 d P
O518 O 0.467(2) 1.002(3) 0.444(2) 0.117(16) Uiso 0.20 1 d P
O519 O 0.3030(19) 1.0100(18) 0.3982(15) 0.091(10) Uiso 0.25 1 d P
O520 O 0.250(2) 0.992(2) 0.454(2) 0.083(13) Uiso 0.20 1 d P
O521 O 0.2461(5) 0.9813(5) 0.4882(5) 0.115(4) Uiso 1 1 d .
O522 O 0.3691(15) 0.3798(14) 0.8983(13) 0.178(10) Uiso 0.50 1 d P
O528 O 0.3384(9) 0.3792(8) 0.9575(8) 0.061(4) Uiso 0.50 1 d P
O524 O 0.3040(14) 0.3996(14) 0.9361(12) 0.152(10) Uiso 0.50 1 d P
O526 O 0.3637(12) 0.3735(12) 0.9850(11) 0.126(9) Uiso 0.50 1 d P
O527 O 0.550(3) 0.253(3) 0.950(2) 0.024(11) Uiso 0.10 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N32 Co1 N36 93.6(2) . .
N32 Co1 N2 92.6(2) . .
N36 Co1 N2 94.3(2) . .
N32 Co1 N18 174.9(2) . .
N36 Co1 N18 82.2(2) . .
N2 Co1 N18 90.8(2) . .
N32 Co1 N33 82.5(2) . .
N36 Co1 N33 89.6(2) . .
N2 Co1 N33 173.9(3) . .
N18 Co1 N33 94.4(2) . .
N32 Co1 N3 89.2(2) . .
N36 Co1 N3 175.7(2) . .
N2 Co1 N3 82.4(2) . .
N18 Co1 N3 95.1(2) . .
N33 Co1 N3 94.0(2) . .
N28 Co2 N22 93.7(2) . .
N28 Co2 N35 93.6(2) . .
N22 Co2 N35 93.3(2) . .
N28 Co2 N30 82.0(2) . .
N22 Co2 N30 174.6(2) . .
N35 Co2 N30 90.1(2) . .
N28 Co2 N21 175.0(2) . .
N22 Co2 N21 89.1(2) . .
N35 Co2 N21 82.0(2) . .
N30 Co2 N21 95.5(2) . .
N28 Co2 N26 89.9(2) . .
N22 Co2 N26 82.3(2) . .
N35 Co2 N26 174.6(2) . .
N30 Co2 N26 94.4(2) . .
N21 Co2 N26 94.6(2) . .
N13 Co3 N23 93.4(2) . .
N13 Co3 N11 93.3(2) . .
N23 Co3 N11 94.1(2) . .
N13 Co3 N9 89.6(2) . .
N23 Co3 N9 175.4(2) . .
N11 Co3 N9 82.2(2) . .
N13 Co3 N14 82.3(2) . .
N23 Co3 N14 89.1(2) . .
N11 Co3 N14 174.7(2) . .
N9 Co3 N14 94.8(2) . .
N13 Co3 N24 175.2(2) . .
N23 Co3 N24 82.2(2) . .
N11 Co3 N24 88.7(2) . .
N9 Co3 N24 95.0(2) . .
N14 Co3 N24 95.9(2) . .
N12 Co4 N1 93.5(2) . .
N12 Co4 N29 92.9(2) . 3_777
N1 Co4 N29 95.2(2) . 3_777
N12 Co4 N17 82.7(2) . .
N1 Co4 N17 89.5(2) . .
N29 Co4 N17 173.8(2) 3_777 .
N12 Co4 N6 175.7(2) . .
N1 Co4 N6 82.6(2) . .
N29 Co4 N6 89.2(2) 3_777 .
N17 Co4 N6 95.5(2) . .
N12 Co4 N7 88.7(2) . .
N1 Co4 N7 176.4(2) . .
N29 Co4 N7 81.8(2) 3_777 .
N17 Co4 N7 93.7(2) . .
N6 Co4 N7 95.3(2) . .
N22 C1 N23 110.5(5) . .
N23 C2 C3 107.2(5) . .
N23 C2 C8 112.8(5) . .
C3 C2 C8 140.0(6) . .
N22 C3 C2 106.9(5) . .
N22 C3 C4 113.4(6) . .
C2 C3 C4 139.8(6) . .
N26 C4 N27 125.8(6) . .
N26 C4 C3 114.0(6) . .
N27 C4 C3 120.2(6) . .
N27 C5 C6 108.9(6) . .
C5 C6 C7 111.3(7) . .
N26 C7 C6 111.7(6) . .
N24 C8 N25 125.2(6) . .
N24 C8 C2 113.4(6) . .
N25 C8 C2 121.4(6) . .
N24 C9 C10 110.9(5) . .
C9 C10 C11 110.5(6) . .
N25 C11 C10 108.9(6) . .
N35 C12 N36 110.9(6) . .
C14 C13 N35 107.0(6) . .
C14 C13 C15 139.7(7) . .
N35 C13 C15 113.2(6) . .
N36 C14 C13 107.7(6) . .
N36 C14 C19 112.8(6) . .
C13 C14 C19 139.3(7) . .
N21 C15 N20 127.1(7) . .
N21 C15 C13 113.1(6) . .
N20 C15 C13 119.8(6) . .
N21 C16 C17 111.5(6) . .
C18 C17 C16 109.9(6) . .
N20 C18 C17 109.7(7) . .
N18 C19 N19 126.3(6) . .
N18 C19 C14 113.6(6) . .
N19 C19 C14 120.0(6) . .
N19 C20 C21 109.0(7) . .
C20 C21 C22 112.4(7) . .
N18 C22 C21 111.8(6) . .
N2 C23 N1 111.7(6) . .
C25 C24 N2 107.6(5) . .
C25 C24 C26 138.5(6) . .
N2 C24 C26 113.9(5) . .
C24 C25 N1 107.5(5) . .
C24 C25 C30 139.6(6) . .
N1 C25 C30 112.8(6) . .
N3 C26 N4 126.4(6) . .
N3 C26 C24 114.2(6) . .
N4 C26 C24 119.4(6) . .
N3 C27 C28 111.1(6) . .
C29 C28 C27 111.4(8) . .
N4 C29 C28 109.3(7) . .
N6 C30 N5 125.7(6) . .
N6 C30 C25 113.4(6) . .
N5 C30 C25 120.8(6) . .
N5 C31 C32 108.8(6) . .
C31 C32 C33 110.6(6) . .
N6 C33 C32 110.1(5) . .
N13 C34 N12 110.7(6) . .
N13 C35 C36 107.1(6) . .
N13 C35 C37 112.4(5) . .
C36 C35 C37 140.5(6) . .
N12 C36 C35 107.5(6) . .
N12 C36 C41 112.8(6) . .
C35 C36 C41 139.7(7) . .
N14 C37 N15 125.3(6) . .
N14 C37 C35 113.2(6) . .
N15 C37 C35 121.5(6) . .
N14 C38 C39 110.9(6) . .
C40 C39 C38 109.2(6) . .
N15 C40 C39 109.3(6) . .
N17 C41 N16 126.5(6) . .
N17 C41 C36 112.9(6) . .
N16 C41 C36 120.5(6) . .
N16 C42 C43 108.5(6) . .
C42 C43 C44 110.8(6) . .
N17 C44 C43 111.5(6) . .
C58 C45 N11 107.0(6) 3_777 .
C58 C45 C46 139.5(6) 3_777 .
N11 C45 C46 113.4(6) . .
N9 C46 N8 124.4(7) . .
N9 C46 C45 114.1(6) . .
N8 C46 C45 121.4(7) . .
N7 C47 N10 124.5(6) . .
N7 C47 C57 114.7(6) . 3_777
N10 C47 C57 120.8(6) . 3_777
C104 C48 N8 108.8(11) . .
C104 C48 C103 50.2(13) . .
N8 C48 C103 106.7(10) . .
N9 C50 C104 109.9(9) . .
N9 C50 C103 108.2(9) . .
C104 C50 C103 46.6(12) . .
N10 C51 C52 109.1(6) . .
C53 C52 C51 111.4(7) . .
N7 C53 C52 112.2(7) . .
N28 C54 N29 111.9(6) . .
N32 C55 N11 111.2(5) . 3_777
N28 C56 C57 107.7(5) . .
N28 C56 C63 112.0(6) . .
C57 C56 C63 140.0(6) . .
N29 C57 C56 106.9(6) . .
N29 C57 C47 112.2(6) . 3_777
C56 C57 C47 140.8(6) . 3_777
C45 C58 N32 108.2(6) 3_777 .
C45 C58 C59 138.6(7) 3_777 .
N32 C58 C59 113.1(6) . .
N33 C59 N34 127.0(6) . .
N33 C59 C58 113.9(6) . .
N34 C59 C58 119.0(7) . .
N33 C60 C61 111.4(6) . .
C62 C61 C60 117.6(8) . .
C61 C62 N34 109.8(8) . .
N30 C63 N31 126.0(7) . .
N30 C63 C56 113.9(6) . .
N31 C63 C56 120.0(7) . .
C65 C64 N30 111.7(7) . .
C66 C65 C64 120.0(10) . .
C65 C66 N31 112.8(9) . .
C104 C103 C48 57.5(16) . .
C104 C103 C50 65.7(13) . .
C48 C103 C50 107.7(15) . .
C103 C104 C48 72(2) . .
C103 C104 C50 67.8(15) . .
C48 C104 C50 119(2) . .
C23 N1 C25 106.5(5) . .
C23 N1 Co4 138.5(5) . .
C25 N1 Co4 114.1(4) . .
C23 N2 C24 106.7(5) . .
C23 N2 Co1 139.4(4) . .
C24 N2 Co1 113.7(4) . .
C26 N3 C27 118.4(5) . .
C26 N3 Co1 115.4(4) . .
C27 N3 Co1 126.1(4) . .
C26 N4 C29 118.8(6) . .
C30 N5 C31 120.1(6) . .
C30 N6 C33 119.0(6) . .
C30 N6 Co4 115.3(4) . .
C33 N6 Co4 124.2(4) . .
C47 N7 C53 119.3(6) . .
C47 N7 Co4 114.9(4) . .
C53 N7 Co4 124.3(4) . .
C46 N8 C48 122.4(7) . .
C46 N9 C50 118.9(6) . .
C46 N9 Co3 115.6(5) . .
C50 N9 Co3 125.0(5) . .
C47 N10 C51 121.0(6) . .
C55 N11 C45 106.6(5) 3_777 .
C55 N11 Co3 138.6(4) 3_777 .
C45 N11 Co3 114.1(5) . .
C34 N12 C36 107.2(5) . .
C34 N12 Co4 137.6(5) . .
C36 N12 Co4 115.2(4) . .
C34 N13 C35 107.5(5) . .
C34 N13 Co3 136.9(5) . .
C35 N13 Co3 115.1(4) . .
C37 N14 C38 118.3(6) . .
C37 N14 Co3 115.8(5) . .
C38 N14 Co3 125.3(4) . .
C37 N15 C40 121.3(6) . .
C41 N16 C42 118.0(6) . .
C41 N17 C44 118.9(6) . .
C41 N17 Co4 115.4(4) . .
C44 N17 Co4 125.5(5) . .
C19 N18 C22 118.4(6) . .
C19 N18 Co1 115.8(4) . .
C22 N18 Co1 125.8(5) . .
C19 N19 C20 119.8(6) . .
C15 N20 C18 120.6(6) . .
C15 N21 C16 117.0(6) . .
C15 N21 Co2 116.3(5) . .
C16 N21 Co2 125.5(4) . .
C1 N22 C3 107.7(5) . .
C1 N22 Co2 137.2(4) . .
C3 N22 Co2 114.9(4) . .
C1 N23 C2 107.7(5) . .
C1 N23 Co3 137.0(4) . .
C2 N23 Co3 114.6(4) . .
C8 N24 C9 118.7(5) . .
C8 N24 Co3 115.3(4) . .
C9 N24 Co3 124.5(4) . .
C8 N25 C11 121.4(6) . .
C4 N26 C7 118.8(5) . .
C4 N26 Co2 114.9(4) . .
C7 N26 Co2 126.3(4) . .
C4 N27 C5 119.3(6) . .
C54 N28 C56 106.7(6) . .
C54 N28 Co2 137.8(5) . .
C56 N28 Co2 115.5(4) . .
C54 N29 C57 106.8(5) . .
C54 N29 Co4 137.4(4) . 3_777
C57 N29 Co4 115.4(5) . 3_777
C63 N30 C64 118.9(6) . .
C63 N30 Co2 116.5(4) . .
C64 N30 Co2 124.5(5) . .
C63 N31 C66 118.4(7) . .
C55 N32 C58 106.9(6) . .
C55 N32 Co1 138.5(5) . .
C58 N32 Co1 114.6(4) . .
C59 N33 C60 118.1(6) . .
C59 N33 Co1 115.7(4) . .
C60 N33 Co1 126.2(5) . .
C59 N34 C62 119.4(7) . .
C12 N35 C13 107.0(5) . .
C12 N35 Co2 138.5(5) . .
C13 N35 Co2 114.1(4) . .
C12 N36 C14 107.3(5) . .
C12 N36 Co1 137.6(5) . .
C14 N36 Co1 115.1(4) . .
O104 N101 O103 122.3(8) . .
O104 N101 O105 119.2(7) . .
O103 N101 O105 118.5(7) . .
O106 N102 O107 128.3(11) . .
O106 N102 O108 115.6(12) . .
O107 N102 O108 116.1(10) . .
O109 N103 O111 122.7(8) . .
O109 N103 O110 118.5(7) . .
O111 N103 O110 118.7(7) . .
O112 N104 O113 118.6(10) . .
O112 N104 O114 120.9(10) . .
O113 N104 O114 120.5(9) . .
O117 N105 O117 180.0(3) . 3_557
O117 N105 O116 119.6(12) . 3_557
O117 N105 O116 60.4(12) 3_557 3_557
O117 N105 O116 60.4(12) . .
O117 N105 O116 119.6(12) 3_557 .
O116 N105 O116 180.000(6) 3_557 .
O117 N105 O115 117.6(12) . .
O117 N105 O115 62.4(12) 3_557 .
O116 N105 O115 122.6(12) 3_557 .
O116 N105 O115 57.4(12) . .
O117 N105 O115 62.4(12) . 3_557
O117 N105 O115 117.6(12) 3_557 3_557
O116 N105 O115 57.4(12) 3_557 3_557
O116 N105 O115 122.6(12) . 3_557
O115 N105 O115 180.0(5) . 3_557
O202 N106 O201 104(2) . .
O202 N106 O200 137(2) . .
O201 N106 O200 118(2) . .
O207 N107 O205 115.6(17) . .
O207 N107 O206 125.5(17) . .
O205 N107 O206 118.7(16) . .
O116 O115 N105 59.9(9) . .
O116 O115 O117 115.9(15) . 3_557
N105 O115 O117 56.2(10) . 3_557
O115 O116 N105 62.7(12) . .
O115 O116 O117 120.8(17) . .
N105 O116 O117 58.4(10) . .
N105 O117 O116 61.2(12) . .
N105 O117 O115 61.4(10) . 3_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N32 1.896(6) .
Co1 N36 1.910(5) .
Co1 N2 1.909(5) .
Co1 N18 1.933(6) .
Co1 N33 1.942(5) .
Co1 N3 1.956(5) .
Co2 N28 1.896(6) .
Co2 N22 1.905(5) .
Co2 N35 1.921(5) .
Co2 N30 1.926(5) .
Co2 N21 1.945(6) .
Co2 N26 1.954(5) .
Co3 N13 1.897(5) .
Co3 N23 1.899(5) .
Co3 N11 1.902(5) .
Co3 N9 1.942(5) .
Co3 N14 1.941(6) .
Co3 N24 1.945(5) .
Co4 N12 1.886(5) .
Co4 N1 1.906(5) .
Co4 N29 1.906(5) 3_777
Co4 N17 1.927(6) .
Co4 N6 1.939(5) .
Co4 N7 1.958(5) .
C1 N22 1.336(8) .
C1 N23 1.335(8) .
C2 N23 1.365(8) .
C2 C3 1.394(9) .
C2 C8 1.460(9) .
C3 N22 1.368(8) .
C3 C4 1.456(9) .
C4 N26 1.319(8) .
C4 N27 1.338(8) .
C5 N27 1.475(8) .
C5 C6 1.480(11) .
C6 C7 1.511(9) .
C7 N26 1.463(8) .
C8 N24 1.299(8) .
C8 N25 1.336(8) .
C9 N24 1.469(8) .
C9 C10 1.503(9) .
C10 C11 1.513(10) .
C11 N25 1.464(9) .
C12 N35 1.323(8) .
C12 N36 1.337(8) .
C13 C14 1.373(9) .
C13 N35 1.384(8) .
C13 C15 1.465(10) .
C14 N36 1.361(9) .
C14 C19 1.466(9) .
C15 N21 1.307(8) .
C15 N20 1.335(9) .
C16 N21 1.477(9) .
C16 C17 1.530(10) .
C17 C18 1.509(10) .
C18 N20 1.472(10) .
C19 N18 1.314(9) .
C19 N19 1.346(10) .
C20 N19 1.481(9) .
C20 C21 1.491(12) .
C21 C22 1.513(11) .
C22 N18 1.468(8) .
C23 N2 1.325(8) .
C23 N1 1.337(8) .
C24 C25 1.372(9) .
C24 N2 1.379(8) .
C24 C26 1.451(9) .
C25 N1 1.379(8) .
C25 C30 1.466(8) .
C26 N3 1.295(8) .
C26 N4 1.365(8) .
C27 N3 1.483(8) .
C27 C28 1.511(12) .
C28 C29 1.478(12) .
C29 N4 1.461(9) .
C30 N6 1.302(9) .
C30 N5 1.344(9) .
C31 N5 1.467(8) .
C31 C32 1.501(10) .
C32 C33 1.515(9) .
C33 N6 1.470(8) .
C34 N13 1.331(8) .
C34 N12 1.341(8) .
C35 N13 1.378(8) .
C35 C36 1.379(8) .
C35 C37 1.467(10) .
C36 N12 1.375(8) .
C36 C41 1.460(9) .
C37 N14 1.315(8) .
C37 N15 1.329(9) .
C38 N14 1.459(9) .
C38 C39 1.525(9) .
C39 C40 1.513(10) .
C40 N15 1.468(9) .
C41 N17 1.328(9) .
C41 N16 1.341(9) .
C42 N16 1.485(8) .
C42 C43 1.499(10) .
C43 C44 1.518(10) .
C44 N17 1.462(8) .
C45 C58 1.373(10) 3_777
C45 N11 1.376(8) .
C45 C46 1.444(10) .
C46 N9 1.297(9) .
C46 N8 1.337(9) .
C47 N7 1.310(8) .
C47 N10 1.354(8) .
C47 C57 1.450(9) 3_777
C48 C104 1.34(2) .
C48 N8 1.474(11) .
C48 C103 1.52(3) .
C50 N9 1.486(9) .
C50 C104 1.53(2) .
C50 C103 1.558(19) .
C51 N10 1.477(10) .
C51 C52 1.511(11) .
C52 C53 1.492(10) .
C53 N7 1.468(9) .
C54 N28 1.332(8) .
C54 N29 1.332(8) .
C55 N32 1.322(8) .
C55 N11 1.350(8) 3_777
C56 N28 1.375(8) .
C56 C57 1.386(10) .
C56 C63 1.465(9) .
C57 N29 1.381(8) .
C57 C47 1.450(9) 3_777
C58 C45 1.373(10) 3_777
C58 N32 1.373(8) .
C58 C59 1.463(9) .
C59 N33 1.298(9) .
C59 N34 1.343(9) .
C60 N33 1.481(8) .
C60 C61 1.492(10) .
C61 C62 1.413(13) .
C62 N34 1.474(10) .
C63 N30 1.300(9) .
C63 N31 1.349(9) .
C64 C65 1.472(12) .
C64 N30 1.475(8) .
C65 C66 1.360(14) .
C66 N31 1.488(11) .
C103 C104 1.22(3) .
N11 C55 1.350(8) 3_777
N29 Co4 1.906(5) 3_777
N101 O104 1.246(8) .
N101 O103 1.248(9) .
N101 O105 1.258(8) .
N102 O106 1.198(10) .
N102 O107 1.209(10) .
N102 O108 1.228(12) .
N103 O109 1.236(9) .
N103 O111 1.248(9) .
N103 O110 1.276(8) .
N104 O112 1.183(10) .
N104 O113 1.290(12) .
N104 O114 1.321(11) .
N105 O117 1.162(14) .
N105 O117 1.162(14) 3_557
N105 O116 1.196(14) 3_557
N105 O116 1.196(14) .
N105 O115 1.228(13) .
N105 O115 1.228(13) 3_557
N106 O202 1.212(10) .
N106 O201 1.217(10) .
N106 O200 1.223(9) .
N107 O207 1.151(9) .
N107 O205 1.231(9) .
N107 O206 1.247(9) .
