#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:15:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178891 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/20/4112022.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_4112022
loop_
_publ_author_name
'Giannis S. Papaefstathiou'
'Tomislav Friščić'
'Leonard R. MacGillivray'
_publ_contact_author             'MacGillivray, Leonard R.'
_publ_contact_author_email       len-macgillivray@uiowa.edu
_publ_section_title
;
 Design and Construction of a 2D Metal Organic Framework with Multiple
 Cavities: A Nonregular Net with a Paracyclophane that Codes for Multiply
 Fused Nodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14160
_journal_page_last               14161
_journal_paper_doi               10.1021/ja054841n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C44 H38 Co N4 O4, C7 H8, 2(C H4 O)'
_chemical_formula_sum            'C53 H54 Co N4 O6'
_chemical_formula_weight         901.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-07-08T12:20:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.234(5)
_cell_angle_beta                 94.864(5)
_cell_angle_gamma                99.746(5)
_cell_formula_units_Z            2
_cell_length_a                   12.3147(12)
_cell_length_b                   13.5887(14)
_cell_length_c                   13.6431(14)
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     2229.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1825
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12648
_diffrn_reflns_theta_full        24
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                3201
_reflns_number_total             6658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054841nsi20050719_021151.cif
_cod_data_source_block           mcg368
_cod_database_code               4112022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.9448(7) 0.1470(6) 0.3905(5) 0.0482(19) Uani 1 1 d . . .
C2 C 0.9449(9) 0.2126(8) 0.4853(6) 0.110(4) Uani 1 1 d . . .
H2C H 0.8876 0.2541 0.4776 0.166 Uiso 1 1 calc R . .
H2B H 1.0175 0.256 0.5015 0.166 Uiso 1 1 calc R . .
H2A H 0.9297 0.1704 0.5388 0.166 Uiso 1 1 calc R . .
C3 C 0.5808(7) -0.1059(6) 0.0612(7) 0.059(2) Uani 1 1 d . . .
C4 C 0.4621(7) -0.1498(9) 0.0581(8) 0.115(4) Uani 1 1 d . . .
H4C H 0.4534 -0.2051 0.0998 0.172 Uiso 1 1 calc R . .
H4B H 0.4328 -0.1752 -0.0102 0.172 Uiso 1 1 calc R . .
H4A H 0.4215 -0.0981 0.0828 0.172 Uiso 1 1 calc R . .
C5 C 0.7978(6) 0.0951(5) 0.0495(5) 0.0470(19) Uani 1 1 d . . .
H5 H 0.7693 0.0273 0.0241 0.056 Uiso 1 1 calc R . .
C6 C 0.8274(6) 0.1640(5) -0.0175(5) 0.0485(19) Uani 1 1 d . . .
H6 H 0.8195 0.1426 -0.0864 0.058 Uiso 1 1 calc R . .
C7 C 0.8681(5) 0.2634(5) 0.0161(5) 0.0418(18) Uani 1 1 d . . .
C8 C 0.8810(6) 0.2873(5) 0.1169(5) 0.0478(19) Uani 1 1 d . . .
H8 H 0.9123 0.3538 0.1445 0.057 Uiso 1 1 calc R . .
C9 C 0.8484(6) 0.2142(6) 0.1786(5) 0.0460(18) Uani 1 1 d . . .
H9 H 0.856 0.2339 0.2478 0.055 Uiso 1 1 calc R . .
C10 C 0.8893(5) 0.3441(5) -0.0519(5) 0.0419(18) Uani 1 1 d . . .
H10 H 0.9268 0.4093 -0.0144 0.05 Uiso 1 1 calc R . .
C11 C 0.7797(5) 0.3565(5) -0.1146(4) 0.0381(17) Uani 1 1 d . . .
H11 H 0.7146 0.3077 -0.0994 0.046 Uiso 1 1 calc R . .
C12 C 0.8296(5) 0.3164(5) -0.2140(5) 0.0430(18) Uani 1 1 d . . .
H12 H 0.7955 0.2447 -0.2354 0.052 Uiso 1 1 calc R . .
C13 C 0.9430(5) 0.3229(5) -0.1504(5) 0.0419(18) Uani 1 1 d . . .
H13 H 0.9924 0.3863 -0.1622 0.05 Uiso 1 1 calc R . .
C14 C 0.9936(5) -0.2370(5) 0.1665(5) 0.0399(18) Uani 1 1 d . . .
C15 C 1.0093(5) -0.1767(5) 0.2543(5) 0.0448(18) Uani 1 1 d . . .
H15 H 1.0662 -0.1834 0.3035 0.054 Uiso 1 1 calc R . .
C16 C 0.9426(6) -0.1060(5) 0.2719(5) 0.052(2) Uani 1 1 d . . .
H16 H 0.9536 -0.0665 0.3343 0.063 Uiso 1 1 calc R . .
C17 C 0.8497(6) -0.1474(5) 0.1175(5) 0.049(2) Uani 1 1 d . . .
H17 H 0.795 -0.1371 0.0679 0.059 Uiso 1 1 calc R . .
C18 C 0.9124(5) -0.2217(5) 0.0951(5) 0.0439(18) Uani 1 1 d . . .
H18 H 0.8998 -0.2608 0.0325 0.053 Uiso 1 1 calc R . .
C19 C 0.8213(6) 0.3780(5) -0.2983(5) 0.0408(18) Uani 1 1 d . . .
C20 C 0.9038(6) 0.4529(5) -0.3187(5) 0.0483(19) Uani 1 1 d . . .
H20 H 0.979 0.4488 -0.3006 0.058 Uiso 1 1 calc R . .
C21 C 0.1208(6) 0.4654(6) 0.3653(5) 0.050(2) Uani 1 1 d . . .
H21 H 0.0625 0.4141 0.3776 0.06 Uiso 1 1 calc R . .
C22 C 0.2305(6) 0.4582(5) 0.3943(5) 0.0415(18) Uani 1 1 d . . .
C23 C 0.3100(6) 0.5428(5) 0.3929(4) 0.0406(17) Uani 1 1 d . . .
H23 H 0.3827 0.5453 0.4239 0.049 Uiso 1 1 calc R . .
C24 C 0.7152(6) 0.3752(5) -0.3464(5) 0.0488(19) Uani 1 1 d . . .
H24 H 0.66 0.3169 -0.3474 0.059 Uiso 1 1 calc R . .
C25 C 0.7522(5) 0.4597(5) -0.1194(5) 0.0401(18) Uani 1 1 d . . .
C26 C 0.6422(6) 0.4674(5) -0.1469(5) 0.048(2) Uani 1 1 d . . .
H26 H 0.5836 0.4173 -0.1328 0.058 Uiso 1 1 calc R . .
C27 C 0.3810(6) 0.4510(5) 0.1952(5) 0.0474(19) Uani 1 1 d . . .
H27 H 0.4559 0.4473 0.215 0.057 Uiso 1 1 calc R . .
C28 C 0.2985(6) 0.3761(5) 0.2149(5) 0.0428(18) Uani 1 1 d . . .
C29 C 0.1926(6) 0.3748(5) 0.1684(5) 0.0471(19) Uani 1 1 d . . .
H29 H 0.1366 0.3175 0.1688 0.057 Uiso 1 1 calc R . .
C30 C 0.8318(6) 0.5436(5) -0.1216(5) 0.0455(18) Uani 1 1 d . . .
H30 H 0.9044 0.5458 -0.0907 0.055 Uiso 1 1 calc R . .
C31 C 0.3091(5) 0.3138(5) 0.3003(5) 0.0445(18) Uani 1 1 d . . .
H31 H 0.2768 0.2416 0.2793 0.053 Uiso 1 1 calc R . .
C32 C 0.2595(5) 0.3531(5) 0.3980(5) 0.0460(19) Uani 1 1 d . . .
H32 H 0.1942 0.3039 0.4122 0.055 Uiso 1 1 calc R . .
C33 C 0.3684(5) 0.3386(5) 0.4607(4) 0.0372(17) Uani 1 1 d . . .
H33 H 0.4051 0.4025 0.501 0.045 Uiso 1 1 calc R . .
C34 C 0.4223(5) 0.3237(5) 0.3614(4) 0.0385(17) Uani 1 1 d . . .
H34 H 0.468 0.3894 0.3511 0.046 Uiso 1 1 calc R . .
C35 C 0.4900(5) 0.2425(5) 0.3409(5) 0.0363(17) Uani 1 1 d . . .
C36 C 0.5713(6) 0.2218(5) 0.4103(5) 0.0471(19) Uani 1 1 d . . .
H36 H 0.5807 0.2544 0.4759 0.056 Uiso 1 1 calc R . .
C37 C 0.6377(5) 0.1538(5) 0.3830(5) 0.0417(18) Uani 1 1 d . . .
H37 H 0.692 0.1409 0.4316 0.05 Uiso 1 1 calc R . .
C38 C 0.5508(5) 0.1246(5) 0.2267(5) 0.0473(19) Uani 1 1 d . . .
H38 H 0.5429 0.0911 0.1616 0.057 Uiso 1 1 calc R . .
C39 C 0.4805(6) 0.1910(5) 0.2490(5) 0.050(2) Uani 1 1 d . . .
H39 H 0.425 0.2009 0.1998 0.06 Uiso 1 1 calc R . .
C40 C 0.6486(5) -0.2538(5) 0.4763(5) 0.0379(17) Uani 1 1 d . . .
C41 C 0.7119(6) -0.1616(6) 0.5108(5) 0.051(2) Uani 1 1 d . . .
H41 H 0.7419 -0.149 0.5782 0.061 Uiso 1 1 calc R . .
C42 C 0.7323(6) -0.0870(5) 0.4486(5) 0.0471(18) Uani 1 1 d . . .
H42 H 0.7761 -0.0242 0.4748 0.057 Uiso 1 1 calc R . .
C43 C 0.6285(6) -0.1858(6) 0.3209(5) 0.053(2) Uani 1 1 d . . .
H43 H 0.596 -0.1951 0.2542 0.064 Uiso 1 1 calc R . .
C44 C 0.6056(6) -0.2636(6) 0.3791(5) 0.0500(19) Uani 1 1 d . . .
H44 H 0.5593 -0.3247 0.3513 0.06 Uiso 1 1 calc R . .
C45A C 0.6564(10) 0.6121(11) 0.0894(9) 0.089(4) Uani 0.7 1 d PD A 1
H45A H 0.6839 0.6846 0.102 0.133 Uiso 0.7 1 calc PR A 1
H45B H 0.5753 0.5992 0.0849 0.133 Uiso 0.7 1 calc PR A 1
H45C H 0.6805 0.5861 0.027 0.133 Uiso 0.7 1 calc PR A 1
C46A C 0.7022(12) 0.5598(11) 0.1738(9) 0.065(5) Uani 0.7 1 d PGD A 1
C47A C 0.6691(13) 0.4562(11) 0.1673(10) 0.101(7) Uani 0.7 1 d PG A 1
H47A H 0.6256 0.4212 0.1098 0.122 Uiso 0.7 1 calc PR A 1
C48A C 0.6996(15) 0.4038(8) 0.2450(13) 0.116(11) Uani 0.7 1 d PG A 1
H48A H 0.6769 0.333 0.2405 0.139 Uiso 0.7 1 calc PR A 1
C49A C 0.7632(13) 0.4549(11) 0.3291(10) 0.114(8) Uani 0.7 1 d PG A 1
H49A H 0.784 0.4191 0.3822 0.137 Uiso 0.7 1 calc PR A 1
C50A C 0.7963(10) 0.5585(11) 0.3356(9) 0.077(6) Uani 0.7 1 d PG A 1
H50A H 0.8398 0.5935 0.3931 0.093 Uiso 0.7 1 calc PR A 1
C51A C 0.7658(11) 0.6109(8) 0.2579(11) 0.068(5) Uani 0.7 1 d PG A 1
H51A H 0.7884 0.6817 0.2623 0.082 Uiso 0.7 1 calc PR A 1
C45B C 0.621(2) 0.391(3) 0.100(2) 0.115(15) Uani 0.3 1 d PD B 2
H45D H 0.6073 0.4332 0.0469 0.173 Uiso 0.3 1 calc PR B 2
H45E H 0.5496 0.3601 0.1204 0.173 Uiso 0.3 1 calc PR B 2
H45F H 0.6598 0.3382 0.0749 0.173 Uiso 0.3 1 calc PR B 2
C46B C 0.690(3) 0.455(3) 0.187(2) 0.077(13) Uani 0.3 1 d PGDU B 2
C47B C 0.721(3) 0.412(2) 0.272(2) 0.026(7) Uani 0.3 1 d PGU B 2
H47B H 0.6983 0.3424 0.2752 0.032 Uiso 0.3 1 calc PR B 2
C48B C 0.786(3) 0.472(3) 0.3508(19) 0.037(7) Uani 0.3 1 d PGU B 2
H48B H 0.8073 0.4425 0.4086 0.045 Uiso 0.3 1 calc PR B 2
C49B C 0.820(3) 0.574(2) 0.346(3) 0.14(2) Uani 0.3 1 d PGU B 2
H49B H 0.8642 0.6144 0.3998 0.163 Uiso 0.3 1 calc PR B 2
C50B C 0.789(4) 0.617(2) 0.261(4) 0.17(2) Uani 0.3 1 d PGU B 2
H50B H 0.8121 0.6863 0.2576 0.2 Uiso 0.3 1 calc PR B 2
C51B C 0.724(4) 0.557(3) 0.182(3) 0.14(2) Uani 0.3 1 d PGU B 2
H51B H 0.7031 0.5863 0.1242 0.169 Uiso 0.3 1 calc PR B 2
N1 N 0.8074(4) 0.1190(5) 0.1474(4) 0.0427(15) Uani 1 1 d . . .
N2 N 0.8615(4) -0.0906(4) 0.2030(4) 0.0395(14) Uani 1 1 d . . .
N3 N 0.6305(4) 0.1051(4) 0.2931(4) 0.0416(14) Uani 1 1 d . . .
N4 N 0.6929(4) -0.0999(4) 0.3532(4) 0.0408(14) Uani 1 1 d . . .
O3 O 0.6287(4) -0.0685(3) 0.1441(4) 0.0494(13) Uani 1 1 d . . .
O4 O 0.6270(4) -0.1097(4) -0.0182(4) 0.0749(17) Uani 1 1 d . . .
O1 O 0.8579(4) 0.0872(3) 0.3615(3) 0.0406(12) Uani 1 1 d . . .
O2 O 1.0305(5) 0.1606(5) 0.3490(4) 0.0902(19) Uani 1 1 d . . .
Co1 Co 0.74857(7) 0.00961(7) 0.24710(7) 0.0393(3) Uani 1 1 d . . .
C60 C 0.6229(8) 0.0599(7) -0.3493(8) 0.091(3) Uani 1 1 d D . .
C70 C 0.1250(11) 0.0771(8) 0.1445(7) 0.116(4) Uani 1 1 d D . .
O60A O 0.7367(7) 0.0784(7) -0.3399(7) 0.070(3) Uani 0.75 1 d PD . .
O70A O 0.1594(6) 0.0673(5) 0.2474(5) 0.088(2) Uani 0.86 1 d PD . .
O60B O 0.718(3) 0.081(4) -0.278(2) 0.16(2) Uani 0.25 1 d PD . .
O70B O 0.233(2) 0.048(3) 0.175(3) 0.090(12) Uani 0.14 1 d PDU . .
H60A H 0.5961 0.0758 -0.2852 0.227 Uiso 0.75 1 d P . .
H60B H 0.599 -0.0112 -0.3717 0.227 Uiso 0.75 1 d P . .
H60C H 0.5983 0.1013 -0.3973 0.227 Uiso 0.75 1 d P . .
H60D H 0.6389 0.1031 -0.4015 0.227 Uiso 0.25 1 d P . .
H60E H 0.5648 0.0814 -0.3123 0.227 Uiso 0.25 1 d P . .
H60F H 0.6023 -0.0096 -0.376 0.227 Uiso 0.25 1 d P . .
H70A H 0.0736 0.1268 0.141 0.184 Uiso 0.86 1 d P . .
H70B H 0.0823 0.0118 0.1122 0.184 Uiso 0.86 1 d P . .
H70C H 0.1876 0.0982 0.1095 0.184 Uiso 0.86 1 d P . .
H70D H 0.0655 0.0182 0.1453 0.184 Uiso 0.14 1 d P . .
H70E H 0.1235 0.0978 0.0777 0.184 Uiso 0.14 1 d P . .
H70F H 0.1129 0.1314 0.1915 0.184 Uiso 0.14 1 d P . .
H7OA H 0.1102 0.0902 0.2846 0.1 Uiso 0.86 1 d P . .
H7OB H 0.2985 0.0752 0.1643 0.12 Uiso 0.14 1 d P . .
H60 H 0.7921 0.0766 -0.2977 0.19 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 0 '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 0.006 '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
O2 C1 O1 127.4(8) . .
O2 C1 C2 116.2(8) . .
O1 C1 C2 116.4(7) . .
O3 C3 O4 124.8(8) . .
O3 C3 C4 116.4(8) . .
O4 C3 C4 118.8(9) . .
N1 C5 C6 123.6(7) . .
C7 C6 C5 120.1(7) . .
C8 C7 C6 116.2(6) . .
C8 C7 C10 120.6(7) . .
C6 C7 C10 123.0(6) . .
C7 C8 C9 120.0(7) . .
N1 C9 C8 124.4(6) . .
C7 C10 C13 120.1(5) . .
C7 C10 C11 111.8(5) . .
C13 C10 C11 89.6(4) . .
C25 C11 C10 119.2(6) . .
C25 C11 C12 112.3(5) . .
C10 C11 C12 89.2(4) . .
C19 C12 C13 120.3(6) . .
C19 C12 C11 115.5(5) . .
C13 C12 C11 88.2(4) . .
C14 C13 C12 118.2(6) 2_755 .
C14 C13 C10 122.0(5) 2_755 .
C12 C13 C10 91.5(4) . .
C15 C14 C18 117.9(6) . .
C15 C14 C13 121.0(6) . 2_755
C18 C14 C13 121.0(6) . 2_755
C14 C15 C16 120.3(6) . .
N2 C16 C15 122.6(7) . .
N2 C17 C18 124.3(6) . .
C14 C18 C17 118.5(6) . .
C20 C19 C24 116.6(6) . .
C20 C19 C12 124.7(6) . .
C24 C19 C12 117.1(6) . .
C19 C20 C21 121.2(6) . 2_665
C20 C21 C22 120.6(7) 2_665 .
C23 C22 C21 117.3(6) . .
C23 C22 C32 122.5(6) . .
C21 C22 C32 118.1(7) . .
C22 C23 C24 120.7(6) . 2_665
C23 C24 C19 120.6(7) 2_665 .
C30 C25 C26 117.5(6) . .
C30 C25 C11 122.6(6) . .
C26 C25 C11 118.0(6) . .
C25 C26 C27 119.7(7) . 2_665
C28 C27 C26 121.8(6) . 2_665
C27 C28 C29 116.7(6) . .
C27 C28 C31 123.5(6) . .
C29 C28 C31 118.0(6) . .
C30 C29 C28 120.8(7) 2_665 .
C25 C30 C29 120.9(6) . 2_665
C28 C31 C34 119.3(6) . .
C28 C31 C32 114.9(5) . .
C34 C31 C32 88.9(5) . .
C22 C32 C33 120.3(6) . .
C22 C32 C31 113.0(5) . .
C33 C32 C31 88.9(4) . .
C40 C33 C34 119.2(5) 2_656 .
C40 C33 C32 113.9(5) 2_656 .
C34 C33 C32 88.5(4) . .
C35 C34 C31 117.7(6) . .
C35 C34 C33 122.6(5) . .
C31 C34 C33 91.3(4) . .
C39 C35 C36 116.5(5) . .
C39 C35 C34 120.4(6) . .
C36 C35 C34 122.9(6) . .
C37 C36 C35 119.7(6) . .
N3 C37 C36 124.1(6) . .
N3 C38 C39 123.3(6) . .
C35 C39 C38 120.6(6) . .
C44 C40 C41 115.3(6) . .
C44 C40 C33 122.3(7) . 2_656
C41 C40 C33 122.3(6) . 2_656
C40 C41 C42 120.8(7) . .
N4 C42 C41 122.6(7) . .
N4 C43 C44 123.2(7) . .
C40 C44 C43 121.0(7) . .
C47A C46A C51A 120 . .
C47A C46A C45A 116.4(11) . .
C51A C46A C45A 123.4(11) . .
C48A C47A C46A 120 . .
C49A C48A C47A 120 . .
C50A C49A C48A 120 . .
C49A C50A C51A 120 . .
C50A C51A C46A 120 . .
C47B C46B C51B 120 . .
C47B C46B C45B 121(3) . .
C51B C46B C45B 119(3) . .
C46B C47B C48B 120 . .
C49B C48B C47B 120 . .
C48B C49B C50B 120 . .
C49B C50B C51B 120 . .
C50B C51B C46B 120 . .
C9 N1 C5 115.5(6) . .
C9 N1 Co1 122.7(4) . .
C5 N1 Co1 121.6(5) . .
C17 N2 C16 116.3(5) . .
C17 N2 Co1 124.6(4) . .
C16 N2 Co1 118.6(4) . .
C37 N3 C38 115.8(5) . .
C37 N3 Co1 123.3(4) . .
C38 N3 Co1 120.6(4) . .
C43 N4 C42 117.0(6) . .
C43 N4 Co1 120.1(4) . .
C42 N4 Co1 122.5(5) . .
C3 O3 Co1 159.4(5) . .
C1 O1 Co1 149.6(5) . .
O3 Co1 O1 174.12(17) . .
O3 Co1 N1 93.4(2) . .
O1 Co1 N1 90.9(2) . .
O3 Co1 N2 89.9(2) . .
O1 Co1 N2 93.91(19) . .
N1 Co1 N2 93.27(19) . .
O3 Co1 N3 89.0(2) . .
O1 Co1 N3 87.06(19) . .
N1 Co1 N3 88.81(19) . .
N2 Co1 N3 177.7(2) . .
O3 Co1 N4 88.6(2) . .
O1 Co1 N4 87.2(2) . .
N1 Co1 N4 178.0(3) . .
N2 Co1 N4 86.61(18) . .
N3 Co1 N4 91.35(18) . .
O60A C60 O60B 37.1(15) . .
O70A C70 O70B 58.5(17) . .
O60B O60A C60 74.8(17) . .
O70B O70A C70 61.9(11) . .
O60A O60B C60 68.1(15) . .
O70A O70B C70 59.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.233(8) .
C1 O1 1.240(8) .
C1 C2 1.502(11) .
C3 O3 1.251(9) .
C3 O4 1.266(8) .
C3 C4 1.477(11) .
C5 N1 1.337(8) .
C5 C6 1.394(9) .
C6 C7 1.379(9) .
C7 C8 1.373(9) .
C7 C10 1.504(8) .
C8 C9 1.390(9) .
C9 N1 1.324(8) .
C10 C13 1.572(8) .
C10 C11 1.577(8) .
C11 C25 1.504(8) .
C11 C12 1.622(8) .
C12 C19 1.489(8) .
C12 C13 1.566(9) .
C13 C14 1.520(8) 2_755
C14 C15 1.370(9) .
C14 C18 1.390(8) .
C14 C13 1.520(8) 2_755
C15 C16 1.382(9) .
C16 N2 1.369(8) .
C17 N2 1.321(8) .
C17 C18 1.400(8) .
C19 C20 1.377(9) .
C19 C24 1.405(9) .
C20 C21 1.393(8) 2_665
C21 C20 1.393(8) 2_665
C21 C22 1.397(9) .
C22 C23 1.381(9) .
C22 C32 1.534(9) .
C23 C24 1.398(8) 2_665
C24 C23 1.398(8) 2_665
C25 C30 1.376(9) .
C25 C26 1.398(8) .
C26 C27 1.398(8) 2_665
C27 C28 1.373(9) .
C27 C26 1.398(8) 2_665
C28 C29 1.397(9) .
C28 C31 1.511(8) .
C29 C30 1.392(8) 2_665
C30 C29 1.392(8) 2_665
C31 C34 1.540(8) .
C31 C32 1.597(9) .
C32 C33 1.580(8) .
C33 C40 1.496(8) 2_656
C33 C34 1.570(8) .
C34 C35 1.512(8) .
C35 C39 1.364(9) .
C35 C36 1.401(8) .
C36 C37 1.381(8) .
C37 N3 1.328(8) .
C38 N3 1.354(7) .
C38 C39 1.385(8) .
C40 C44 1.372(9) .
C40 C41 1.378(9) .
C40 C33 1.496(8) 2_656
C41 C42 1.385(9) .
C42 N4 1.335(8) .
C43 N4 1.311(9) .
C43 C44 1.385(9) .
C45A C46A 1.524(14) .
C46A C47A 1.39 .
C46A C51A 1.39 .
C47A C48A 1.39 .
C48A C49A 1.39 .
C49A C50A 1.39 .
C50A C51A 1.39 .
C45B C46B 1.52(2) .
C46B C47B 1.39 .
C46B C51B 1.39 .
C47B C48B 1.39 .
C48B C49B 1.39 .
C49B C50B 1.39 .
C50B C51B 1.39 .
N1 Co1 2.180(5) .
N2 Co1 2.187(5) .
N3 Co1 2.199(5) .
N4 Co1 2.235(5) .
O3 Co1 2.032(5) .
O1 Co1 2.055(5) .
C60 O60A 1.374(11) .
C60 O60B 1.429(19) .
C70 O70A 1.456(10) .
C70 O70B 1.488(19) .
O60A O60B 0.89(3) .
O70A O70B 1.44(4) .
