#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:00:24 +0100 (Mon 06 de Nov de 2023) $
#$Revision: 287378 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/27/7062737.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_7062737
loop_
_publ_author_name
'Estifanos Filkale, Adelew'
'Gangwar, Manoj Kumar'
'Pandey, Indresh Kumar'
'Butcher, Ray'
_publ_section_title
;
 Binuclear cobalt(ii) complexes: synthesis, structure, characterizations
 and catalytic applications in acceptor-less dehydrogenation (AD) of
 primary alcohols into aldehydes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19657
_journal_page_last               19671
_journal_paper_doi               10.1039/D3NJ03632D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C78 H87 Co2 N5 O4'
_chemical_formula_sum            'C78 H87 Co2 N5 O4'
_chemical_formula_weight         1276.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2013-12-29 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.310(8)
_cell_angle_beta                 108.728(5)
_cell_angle_gamma                100.126(5)
_cell_formula_units_Z            2
_cell_length_a                   14.022(9)
_cell_length_b                   16.557(10)
_cell_length_c                   16.724(11)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.3
_cell_volume                     3399(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+30.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                9362
_reflns_number_total             11853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj03632d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7062737--7062739.cif.'
_cod_database_code               7062737
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
Co1 Co 0.37268(6) 0.23448(5) 0.09129(5) 0.0136(2) Uani 1 1 d . . .
Co2 Co 0.65608(6) 0.24200(5) 0.38531(5) 0.0126(2) Uani 1 1 d . . .
O1 O 0.3555(3) 0.1467(3) 0.1456(3) 0.0169(9) Uani 1 1 d . . .
O2 O 0.5066(3) 0.3184(3) 0.1589(3) 0.0177(9) Uani 1 1 d . . .
O3 O 0.5175(3) 0.1642(3) 0.3221(3) 0.0173(9) Uani 1 1 d . . .
O4 O 0.6695(3) 0.3194(3) 0.3191(3) 0.0162(9) Uani 1 1 d . . .
N1 N 0.2465(4) 0.2735(3) 0.0967(3) 0.0144(11) Uani 1 1 d . . .
N2 N 0.3960(4) 0.1956(3) -0.0226(3) 0.0150(11) Uani 1 1 d . . .
N3 N 0.6909(4) 0.3352(3) 0.5037(3) 0.0139(11) Uani 1 1 d . . .
N4 N 0.7333(4) 0.1517(3) 0.3779(3) 0.0154(11) Uani 1 1 d . . .
N5 N 0.2836(6) 0.4066(5) 0.3236(5) 0.055(2) Uani 1 1 d . . .
C1 C 0.1999(5) 0.3324(4) 0.0545(4) 0.0160(13) Uani 1 1 d . . .
C2 C 0.2584(5) 0.4181(4) 0.0767(5) 0.0228(15) Uani 1 1 d . . .
C3 C 0.2085(5) 0.4719(5) 0.0370(5) 0.0289(17) Uani 1 1 d . . .
H3 H 0.2470 0.5305 0.0511 0.035 Uiso 1 1 calc R . .
C4 C 0.1037(6) 0.4416(5) -0.0227(5) 0.0327(18) Uani 1 1 d . . .
H4 H 0.0707 0.4794 -0.0480 0.039 Uiso 1 1 calc R . .
C5 C 0.0485(5) 0.3555(5) -0.0445(5) 0.0286(17) Uani 1 1 d . . .
H5 H -0.0230 0.3350 -0.0850 0.034 Uiso 1 1 calc R . .
C6 C 0.0943(5) 0.2985(4) -0.0091(4) 0.0209(14) Uani 1 1 d . . .
C7 C 0.3729(5) 0.4557(4) 0.1415(5) 0.0214(15) Uani 1 1 d . . .
H7 H 0.3930 0.4113 0.1690 0.026 Uiso 1 1 calc R . .
C8 C 0.3912(6) 0.5394(5) 0.2177(5) 0.0366(19) Uani 1 1 d . . .
H8A H 0.4656 0.5609 0.2579 0.055 Uiso 1 1 calc R . .
H8B H 0.3484 0.5270 0.2515 0.055 Uiso 1 1 calc R . .
H8C H 0.3714 0.5839 0.1923 0.055 Uiso 1 1 calc R . .
C9 C 0.4438(5) 0.4729(5) 0.0910(5) 0.0271(16) Uani 1 1 d . . .
H9A H 0.5172 0.4967 0.1336 0.041 Uiso 1 1 calc R . .
H9B H 0.4241 0.5149 0.0618 0.041 Uiso 1 1 calc R . .
H9C H 0.4354 0.4180 0.0454 0.041 Uiso 1 1 calc R . .
C10 C 0.0285(5) 0.2039(4) -0.0398(5) 0.0246(15) Uani 1 1 d . . .
H10 H 0.0741 0.1711 -0.0109 0.030 Uiso 1 1 calc R . .
C11 C -0.0098(6) 0.1610(5) -0.1432(5) 0.0378(19) Uani 1 1 d . . .
H11A H 0.0510 0.1651 -0.1604 0.057 Uiso 1 1 calc R . .
H11B H -0.0561 0.1914 -0.1729 0.057 Uiso 1 1 calc R . .
H11C H -0.0483 0.0994 -0.1617 0.057 Uiso 1 1 calc R . .
C12 C -0.0646(6) 0.1972(6) -0.0117(6) 0.048(2) Uani 1 1 d . . .
H12A H -0.1046 0.1357 -0.0322 0.072 Uiso 1 1 calc R . .
H12B H -0.1100 0.2296 -0.0389 0.072 Uiso 1 1 calc R . .
H12C H -0.0394 0.2221 0.0539 0.072 Uiso 1 1 calc R . .
C13 C 0.3118(4) 0.1412(4) -0.1066(4) 0.0139(12) Uani 1 1 d . . .
C14 C 0.2695(5) 0.0517(4) -0.1216(4) 0.0203(14) Uani 1 1 d . . .
C15 C 0.1855(6) 0.0030(4) -0.2018(5) 0.0262(16) Uani 1 1 d . . .
H15 H 0.1555 -0.0570 -0.2131 0.031 Uiso 1 1 calc R . .
C16 C 0.1439(5) 0.0395(5) -0.2660(5) 0.0261(16) Uani 1 1 d . . .
H16 H 0.0851 0.0049 -0.3198 0.031 Uiso 1 1 calc R . .
C17 C 0.1880(5) 0.1261(5) -0.2520(4) 0.0255(16) Uani 1 1 d . . .
H17 H 0.1607 0.1500 -0.2974 0.031 Uiso 1 1 calc R . .
C18 C 0.2720(5) 0.1790(4) -0.1721(4) 0.0200(14) Uani 1 1 d . . .
C19 C 0.3163(6) 0.0092(4) -0.0548(5) 0.0297(17) Uani 1 1 d . . .
H19 H 0.3709 0.0561 0.0003 0.036 Uiso 1 1 calc R . .
C20 C 0.2355(7) -0.0369(6) -0.0274(5) 0.049(3) Uani 1 1 d . . .
H20A H 0.2695 -0.0632 0.0160 0.074 Uiso 1 1 calc R . .
H20B H 0.1803 -0.0827 -0.0806 0.074 Uiso 1 1 calc R . .
H20C H 0.2044 0.0054 0.0003 0.074 Uiso 1 1 calc R . .
C21 C 0.3722(8) -0.0557(5) -0.0945(5) 0.044(2) Uani 1 1 d . . .
H21A H 0.4027 -0.0829 -0.0507 0.066 Uiso 1 1 calc R . .
H21B H 0.4280 -0.0237 -0.1072 0.066 Uiso 1 1 calc R . .
H21C H 0.3208 -0.1011 -0.1501 0.066 Uiso 1 1 calc R . .
C22 C 0.3163(5) 0.2742(4) -0.1592(5) 0.0236(15) Uani 1 1 d . . .
H22 H 0.3698 0.3032 -0.0963 0.028 Uiso 1 1 calc R . .
C23 C 0.2335(6) 0.3233(5) -0.1717(5) 0.0333(18) Uani 1 1 d . . .
H23A H 0.1979 0.3185 -0.1307 0.050 Uiso 1 1 calc R . .
H23B H 0.1820 0.2980 -0.2339 0.050 Uiso 1 1 calc R . .
H23C H 0.2674 0.3850 -0.1585 0.050 Uiso 1 1 calc R . .
C24 C 0.3720(6) 0.2827(5) -0.2235(5) 0.0280(16) Uani 1 1 d . . .
H24A H 0.4260 0.2518 -0.2154 0.042 Uiso 1 1 calc R . .
H24B H 0.4049 0.3445 -0.2104 0.042 Uiso 1 1 calc R . .
H24C H 0.3206 0.2571 -0.2858 0.042 Uiso 1 1 calc R . .
C25 C 0.7090(5) 0.3191(4) 0.5877(4) 0.0155(13) Uani 1 1 d . . .
C26 C 0.8091(5) 0.3596(4) 0.6592(4) 0.0164(13) Uani 1 1 d . . .
C27 C 0.8229(5) 0.3433(4) 0.7395(5) 0.0226(15) Uani 1 1 d . . .
H27 H 0.8883 0.3707 0.7891 0.027 Uiso 1 1 calc R . .
C28 C 0.7435(6) 0.2882(4) 0.7481(5) 0.0257(15) Uani 1 1 d . . .
H28 H 0.7549 0.2774 0.8030 0.031 Uiso 1 1 calc R . .
C29 C 0.6475(5) 0.2489(4) 0.6770(4) 0.0218(14) Uani 1 1 d . . .
H29 H 0.5936 0.2110 0.6838 0.026 Uiso 1 1 calc R . .
C30 C 0.6277(5) 0.2632(4) 0.5960(4) 0.0168(13) Uani 1 1 d . . .
C31 C 0.9025(5) 0.4180(4) 0.6535(4) 0.0214(14) Uani 1 1 d . . .
H31 H 0.8786 0.4247 0.5931 0.026 Uiso 1 1 calc R . .
C32 C 0.9919(5) 0.3753(5) 0.6614(5) 0.0297(17) Uani 1 1 d . . .
H32A H 1.0508 0.4134 0.6572 0.045 Uiso 1 1 calc R . .
H32B H 0.9670 0.3188 0.6125 0.045 Uiso 1 1 calc R . .
H32C H 1.0153 0.3662 0.7193 0.045 Uiso 1 1 calc R . .
C33 C 0.9395(5) 0.5091(4) 0.7249(5) 0.0270(16) Uani 1 1 d . . .
H33A H 0.8806 0.5347 0.7180 0.040 Uiso 1 1 calc R . .
H33B H 0.9962 0.5465 0.7175 0.040 Uiso 1 1 calc R . .
H33C H 0.9653 0.5045 0.7849 0.040 Uiso 1 1 calc R . .
C34 C 0.5182(5) 0.2194(4) 0.5218(4) 0.0187(14) Uani 1 1 d . . .
H34 H 0.5197 0.2319 0.4668 0.022 Uiso 1 1 calc R . .
C35 C 0.4352(6) 0.2566(5) 0.5471(5) 0.0347(18) Uani 1 1 d . . .
H35A H 0.3662 0.2275 0.4979 0.052 Uiso 1 1 calc R . .
H35B H 0.4529 0.3194 0.5576 0.052 Uiso 1 1 calc R . .
H35C H 0.4333 0.2466 0.6018 0.052 Uiso 1 1 calc R . .
C36 C 0.4895(6) 0.1196(5) 0.4984(5) 0.0299(17) Uani 1 1 d . . .
H36A H 0.4192 0.0928 0.4506 0.045 Uiso 1 1 calc R . .
H36B H 0.4903 0.1054 0.5518 0.045 Uiso 1 1 calc R . .
H36C H 0.5407 0.0970 0.4777 0.045 Uiso 1 1 calc R . .
C37 C 0.8455(5) 0.1659(4) 0.4250(4) 0.0161(13) Uani 1 1 d . . .
C38 C 0.9181(5) 0.2199(4) 0.4066(5) 0.0200(14) Uani 1 1 d . . .
C39 C 1.0251(5) 0.2265(4) 0.4493(5) 0.0265(16) Uani 1 1 d . . .
H39 H 1.0760 0.2614 0.4367 0.032 Uiso 1 1 calc R . .
C40 C 1.0579(5) 0.1839(5) 0.5089(5) 0.0304(18) Uani 1 1 d . . .
H40 H 1.1304 0.1891 0.5366 0.037 Uiso 1 1 calc R . .
C41 C 0.9838(5) 0.1326(4) 0.5286(5) 0.0261(16) Uani 1 1 d . . .
H41 H 1.0064 0.1035 0.5700 0.031 Uiso 1 1 calc R . .
C42 C 0.8779(5) 0.1244(4) 0.4879(5) 0.0206(14) Uani 1 1 d . . .
C43 C 0.8018(5) 0.0752(4) 0.5203(4) 0.0228(15) Uani 1 1 d . . .
H43 H 0.7295 0.0774 0.4871 0.027 Uiso 1 1 calc R . .
C44 C 0.7999(6) -0.0202(4) 0.4996(5) 0.0275(16) Uani 1 1 d . . .
H44A H 0.7812 -0.0478 0.4350 0.041 Uiso 1 1 calc R . .
H44B H 0.7479 -0.0502 0.5175 0.041 Uiso 1 1 calc R . .
H44C H 0.8695 -0.0242 0.5330 0.041 Uiso 1 1 calc R . .
C45 C 0.8297(7) 0.1192(5) 0.6195(5) 0.0334(18) Uani 1 1 d . . .
H45A H 0.8295 0.1804 0.6315 0.050 Uiso 1 1 calc R . .
H45B H 0.8997 0.1166 0.6537 0.050 Uiso 1 1 calc R . .
H45C H 0.7780 0.0892 0.6377 0.050 Uiso 1 1 calc R . .
C46 C 0.8881(5) 0.2722(4) 0.3457(4) 0.0200(14) Uani 1 1 d . . .
H46 H 0.8099 0.2522 0.3132 0.024 Uiso 1 1 calc R . .
C47 C 0.9202(5) 0.3696(4) 0.4028(5) 0.0236(15) Uani 1 1 d . . .
H47A H 0.9003 0.4035 0.3634 0.035 Uiso 1 1 calc R . .
H47B H 0.9964 0.3901 0.4368 0.035 Uiso 1 1 calc R . .
H47C H 0.8843 0.3773 0.4447 0.035 Uiso 1 1 calc R . .
C48 C 0.9378(5) 0.2616(4) 0.2750(5) 0.0248(15) Uani 1 1 d . . .
H48A H 0.9148 0.2966 0.2375 0.037 Uiso 1 1 calc R . .
H48B H 0.9157 0.2000 0.2372 0.037 Uiso 1 1 calc R . .
H48C H 1.0145 0.2816 0.3055 0.037 Uiso 1 1 calc R . .
C49 C 0.1972(5) 0.2451(4) 0.1434(4) 0.0174(14) Uani 1 1 d . . .
H49 H 0.1424 0.2696 0.1493 0.021 Uiso 1 1 calc R . .
C50 C 0.2160(5) 0.1816(4) 0.1864(4) 0.0154(13) Uani 1 1 d . . .
C51 C 0.1483(5) 0.1655(4) 0.2307(5) 0.0240(15) Uani 1 1 d . . .
H51 H 0.0966 0.1959 0.2293 0.029 Uiso 1 1 calc R . .
C52 C 0.1551(5) 0.1070(5) 0.2760(5) 0.0258(16) Uani 1 1 d . . .
H52 H 0.1086 0.0959 0.3049 0.031 Uiso 1 1 calc R . .
C53 C 0.2335(5) 0.0642(4) 0.2777(4) 0.0189(14) Uani 1 1 d . . .
H53 H 0.2401 0.0243 0.3095 0.023 Uiso 1 1 calc R . .
C54 C 0.3005(5) 0.0776(4) 0.2354(4) 0.0161(13) Uani 1 1 d . . .
C55 C 0.2923(5) 0.1366(4) 0.1860(4) 0.0165(13) Uani 1 1 d . . .
C56 C 0.3823(5) 0.0310(4) 0.2404(4) 0.0150(13) Uani 1 1 d . . .
C57 C 0.3552(5) -0.0601(4) 0.2052(4) 0.0198(14) Uani 1 1 d . . .
H57 H 0.2829 -0.0920 0.1767 0.024 Uiso 1 1 calc R . .
C58 C 0.4301(5) -0.1065(4) 0.2102(4) 0.0200(14) Uani 1 1 d . . .
H58 H 0.4087 -0.1685 0.1859 0.024 Uiso 1 1 calc R . .
C59 C 0.5340(5) -0.0618(4) 0.2504(4) 0.0188(14) Uani 1 1 d . . .
H59 H 0.5846 -0.0933 0.2529 0.023 Uiso 1 1 calc R . .
C60 C 0.5692(5) 0.0321(4) 0.2891(4) 0.0166(13) Uani 1 1 d . . .
C61 C 0.4917(5) 0.0779(4) 0.2840(4) 0.0148(13) Uani 1 1 d . . .
C62 C 0.6793(5) 0.0697(4) 0.3330(4) 0.0151(13) Uani 1 1 d . . .
H62 H 0.7199 0.0297 0.3294 0.018 Uiso 1 1 calc R . .
C63 C 0.4893(5) 0.2214(4) -0.0228(4) 0.0181(14) Uani 1 1 d . . .
H63 H 0.4967 0.1959 -0.0777 0.022 Uiso 1 1 calc R . .
C64 C 0.5815(5) 0.2828(4) 0.0480(4) 0.0173(13) Uani 1 1 d . . .
C65 C 0.6715(5) 0.3009(5) 0.0262(4) 0.0241(15) Uani 1 1 d . . .
H65 H 0.6689 0.2679 -0.0307 0.029 Uiso 1 1 calc R . .
C66 C 0.7613(5) 0.3648(5) 0.0859(5) 0.0263(16) Uani 1 1 d . . .
H66 H 0.8205 0.3762 0.0703 0.032 Uiso 1 1 calc R . .
C67 C 0.7657(5) 0.4133(4) 0.1700(4) 0.0200(14) Uani 1 1 d . . .
H67 H 0.8282 0.4580 0.2108 0.024 Uiso 1 1 calc R . .
C68 C 0.6799(5) 0.3974(4) 0.1956(4) 0.0154(13) Uani 1 1 d . . .
C69 C 0.5872(5) 0.3310(4) 0.1347(4) 0.0149(13) Uani 1 1 d . . .
C70 C 0.6913(4) 0.4482(4) 0.2877(4) 0.0149(13) Uani 1 1 d . . .
C71 C 0.7105(5) 0.5375(4) 0.3159(4) 0.0195(14) Uani 1 1 d . . .
H71 H 0.7138 0.5667 0.2746 0.023 Uiso 1 1 calc R . .
C72 C 0.7253(5) 0.5869(4) 0.4034(4) 0.0179(13) Uani 1 1 d . . .
H72 H 0.7382 0.6485 0.4211 0.021 Uiso 1 1 calc R . .
C73 C 0.7209(5) 0.5447(4) 0.4631(4) 0.0198(14) Uani 1 1 d . . .
H73 H 0.7309 0.5777 0.5225 0.024 Uiso 1 1 calc R . .
C74 C 0.7016(4) 0.4523(4) 0.4376(4) 0.0125(12) Uani 1 1 d . . .
C75 C 0.6862(4) 0.4028(4) 0.3482(4) 0.0134(12) Uani 1 1 d . . .
C76 C 0.7043(5) 0.4160(4) 0.5071(4) 0.0156(13) Uani 1 1 d . . .
H76 H 0.7179 0.4572 0.5640 0.019 Uiso 1 1 calc R . .
C77 C 0.4385(5) 0.3383(5) 0.3442(5) 0.0357(19) Uani 1 1 d . . .
H77A H 0.4128 0.2768 0.3373 0.054 Uiso 1 1 calc R . .
H77B H 0.4938 0.3695 0.4041 0.054 Uiso 1 1 calc R . .
H77C H 0.4670 0.3419 0.2984 0.054 Uiso 1 1 calc R . .
C78 C 0.3535(6) 0.3771(5) 0.3334(5) 0.0302(17) Uani 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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 Co1 O1 110.16(19) . . ?
O2 Co1 N2 95.8(2) . . ?
O1 Co1 N2 115.21(19) . . ?
O2 Co1 N1 117.1(2) . . ?
O1 Co1 N1 96.75(19) . . ?
N2 Co1 N1 122.6(2) . . ?
O3 Co2 O4 105.97(18) . . ?
O3 Co2 N4 97.3(2) . . ?
O4 Co2 N4 117.49(19) . . ?
O3 Co2 N3 119.48(19) . . ?
O4 Co2 N3 96.70(19) . . ?
N4 Co2 N3 120.3(2) . . ?
C55 O1 Co1 125.6(4) . . ?
C69 O2 Co1 127.5(4) . . ?
C61 O3 Co2 126.6(4) . . ?
C75 O4 Co2 126.4(4) . . ?
C49 N1 C1 113.6(5) . . ?
C49 N1 Co1 118.5(4) . . ?
C1 N1 Co1 127.9(4) . . ?
C63 N2 C13 118.0(5) . . ?
C63 N2 Co1 119.9(4) . . ?
C13 N2 Co1 122.1(4) . . ?
C76 N3 C25 117.2(5) . . ?
C76 N3 Co2 118.5(4) . . ?
C25 N3 Co2 124.1(4) . . ?
C62 N4 C37 114.7(5) . . ?
C62 N4 Co2 118.6(4) . . ?
C37 N4 Co2 126.4(4) . . ?
C2 C1 C6 121.8(6) . . ?
C2 C1 N1 120.5(5) . . ?
C6 C1 N1 117.7(5) . . ?
C1 C2 C3 117.8(6) . . ?
C1 C2 C7 123.4(6) . . ?
C3 C2 C7 118.8(6) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 122.0(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.6(6) . . ?
C5 C6 C10 118.4(6) . . ?
C1 C6 C10 124.0(6) . . ?
C2 C7 C8 112.3(6) . . ?
C2 C7 C9 110.5(6) . . ?
C8 C7 C9 110.1(6) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 111.8(6) . . ?
C12 C10 C11 110.2(6) . . ?
C6 C10 C11 110.2(6) . . ?
C12 C10 H10 108.2 . . ?
C6 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.4(6) . . ?
C18 C13 N2 118.9(5) . . ?
C14 C13 N2 119.8(5) . . ?
C15 C14 C13 117.7(6) . . ?
C15 C14 C19 120.5(6) . . ?
C13 C14 C19 121.8(6) . . ?
C14 C15 C16 121.7(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.2(6) . . ?
C17 C18 C22 118.9(6) . . ?
C13 C18 C22 122.9(6) . . ?
C14 C19 C20 112.5(7) . . ?
C14 C19 C21 109.8(6) . . ?
C20 C19 C21 110.7(7) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 113.2(6) . . ?
C18 C22 C24 111.1(6) . . ?
C23 C22 C24 109.0(6) . . ?
C18 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.7(6) . . ?
C30 C25 N3 119.3(5) . . ?
C26 C25 N3 119.0(5) . . ?
C27 C26 C25 117.2(6) . . ?
C27 C26 C31 118.3(6) . . ?
C25 C26 C31 124.5(6) . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 117.9(6) . . ?
C29 C30 C34 118.3(6) . . ?
C25 C30 C34 123.7(6) . . ?
C32 C31 C26 110.7(6) . . ?
C32 C31 C33 111.5(5) . . ?
C26 C31 C33 110.8(6) . . ?
C32 C31 H31 107.9 . . ?
C26 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.6(5) . . ?
C30 C34 C36 110.8(5) . . ?
C35 C34 C36 111.2(6) . . ?
C30 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 121.6(6) . . ?
C38 C37 N4 119.7(6) . . ?
C42 C37 N4 118.7(6) . . ?
C37 C38 C39 117.3(6) . . ?
C37 C38 C46 123.7(6) . . ?
C39 C38 C46 119.0(6) . . ?
C40 C39 C38 121.7(7) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.8(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 119.2(6) . . ?
C41 C42 C43 117.5(6) . . ?
C37 C42 C43 123.1(6) . . ?
C45 C43 C44 110.6(6) . . ?
C45 C43 C42 110.9(6) . . ?
C44 C43 C42 111.5(6) . . ?
C45 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C42 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 C48 113.6(6) . . ?
C38 C46 C47 109.5(5) . . ?
C48 C46 C47 109.1(5) . . ?
C38 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 128.1(6) . . ?
N1 C49 H49 116.0 . . ?
C50 C49 H49 116.0 . . ?
C55 C50 C51 120.6(6) . . ?
C55 C50 C49 125.8(6) . . ?
C51 C50 C49 113.6(6) . . ?
C52 C51 C50 121.7(6) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 117.6(6) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 H52 121.2 . . ?
C54 C53 C52 122.6(6) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 C56 120.1(6) . . ?
C55 C54 C56 119.6(6) . . ?
O1 C55 C50 124.1(6) . . ?
O1 C55 C54 118.8(6) . . ?
C50 C55 C54 117.1(6) . . ?
C57 C56 C61 117.8(6) . . ?
C57 C56 C54 121.1(5) . . ?
C61 C56 C54 121.0(5) . . ?
C56 C57 C58 122.8(6) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 H57 118.6 . . ?
C59 C58 C57 119.3(6) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 121.8(6) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C62 C60 C61 126.1(6) . . ?
C62 C60 C59 115.8(6) . . ?
C61 C60 C59 118.0(6) . . ?
O3 C61 C60 121.8(5) . . ?
O3 C61 C56 117.9(5) . . ?
C60 C61 C56 120.3(5) . . ?
N4 C62 C60 129.5(6) . . ?
N4 C62 H62 115.2 . . ?
C60 C62 H62 115.2 . . ?
N2 C63 C64 128.7(6) . . ?
N2 C63 H63 115.6 . . ?
C64 C63 H63 115.6 . . ?
C63 C64 C65 115.9(6) . . ?
C63 C64 C69 125.0(6) . . ?
C65 C64 C69 119.0(6) . . ?
C66 C65 C64 121.1(6) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 119.7(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 121.6(6) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C67 C68 C69 119.0(6) . . ?
C67 C68 C70 119.0(5) . . ?
C69 C68 C70 122.0(5) . . ?
O2 C69 C68 118.2(6) . . ?
O2 C69 C64 122.1(5) . . ?
C68 C69 C64 119.6(5) . . ?
C71 C70 C75 120.1(6) . . ?
C71 C70 C68 121.4(6) . . ?
C75 C70 C68 118.5(5) . . ?
C70 C71 C72 122.3(6) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C73 C72 C71 118.8(6) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C72 C73 C74 121.2(6) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 119.3(5) . . ?
C73 C74 C76 116.2(6) . . ?
C75 C74 C76 124.4(5) . . ?
O4 C75 C70 117.8(6) . . ?
O4 C75 C74 124.0(6) . . ?
C70 C75 C74 118.3(5) . . ?
N3 C76 C74 129.7(6) . . ?
N3 C76 H76 115.1 . . ?
C74 C76 H76 115.1 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 C77 178.5(9) . . ?
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
Co1 O2 1.903(4) . ?
Co1 O1 1.926(4) . ?
Co1 N2 1.994(5) . ?
Co1 N1 2.008(5) . ?
Co2 O3 1.907(4) . ?
Co2 O4 1.924(5) . ?
Co2 N4 1.996(5) . ?
Co2 N3 2.010(5) . ?
O1 C55 1.289(7) . ?
O2 C69 1.320(7) . ?
O3 C61 1.330(7) . ?
O4 C75 1.287(7) . ?
N1 C49 1.317(8) . ?
N1 C1 1.471(8) . ?
N2 C63 1.305(8) . ?
N2 C13 1.440(8) . ?
N3 C76 1.302(8) . ?
N3 C25 1.449(8) . ?
N4 C62 1.309(8) . ?
N4 C37 1.458(8) . ?
N5 C78 1.155(10) . ?
C1 C2 1.394(9) . ?
C1 C6 1.422(9) . ?
C2 C3 1.398(9) . ?
C2 C7 1.522(9) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(10) . ?
C5 H5 0.9500 . ?
C6 C10 1.528(9) . ?
C7 C8 1.529(9) . ?
C7 C9 1.533(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.519(11) . ?
C10 C11 1.551(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.412(9) . ?
C13 C14 1.417(9) . ?
C14 C15 1.385(9) . ?
C14 C19 1.511(10) . ?
C15 C16 1.387(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(9) . ?
C17 H17 0.9500 . ?
C18 C22 1.518(9) . ?
C19 C20 1.514(10) . ?
C19 C21 1.569(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.522(10) . ?
C22 C24 1.539(10) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.405(9) . ?
C25 C26 1.420(9) . ?
C26 C27 1.399(9) . ?
C26 C31 1.530(9) . ?
C27 C28 1.382(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(9) . ?
C29 H29 0.9500 . ?
C30 C34 1.527(9) . ?
C31 C32 1.531(10) . ?
C31 C33 1.532(9) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(9) . ?
C34 C36 1.539(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.399(9) . ?
C37 C42 1.405(9) . ?
C38 C39 1.410(9) . ?
C38 C46 1.510(9) . ?
C39 C40 1.377(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.547(9) . ?
C43 C45 1.510(9) . ?
C43 C44 1.520(9) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.541(9) . ?
C46 C47 1.541(9) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.439(9) . ?
C49 H49 0.9500 . ?
C50 C55 1.407(9) . ?
C50 C51 1.410(9) . ?
C51 C52 1.376(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.434(9) . ?
C54 C56 1.483(8) . ?
C56 C57 1.398(9) . ?
C56 C61 1.432(8) . ?
C57 C58 1.401(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.360(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.439(8) . ?
C59 H59 0.9500 . ?
C60 C62 1.415(9) . ?
C60 C61 1.424(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.424(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.426(9) . ?
C64 C69 1.428(9) . ?
C65 C66 1.367(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.408(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(8) . ?
C68 C70 1.488(8) . ?
C70 C71 1.375(9) . ?
C70 C75 1.421(9) . ?
C71 C72 1.403(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.425(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.429(8) . ?
C74 C76 1.435(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.435(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
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
O2 Co1 O1 C55 110.4(5) . . . . ?
N2 Co1 O1 C55 -142.7(4) . . . . ?
N1 Co1 O1 C55 -11.8(5) . . . . ?
O1 Co1 O2 C69 111.1(5) . . . . ?
N2 Co1 O2 C69 -8.5(5) . . . . ?
N1 Co1 O2 C69 -139.8(5) . . . . ?
O4 Co2 O3 C61 118.3(5) . . . . ?
N4 Co2 O3 C61 -3.0(5) . . . . ?
N3 Co2 O3 C61 -134.1(5) . . . . ?
O3 Co2 O4 C75 117.9(5) . . . . ?
N4 Co2 O4 C75 -134.7(4) . . . . ?
N3 Co2 O4 C75 -5.4(5) . . . . ?
O2 Co1 N1 C49 -106.7(4) . . . . ?
O1 Co1 N1 C49 10.0(5) . . . . ?
N2 Co1 N1 C49 135.8(4) . . . . ?
O2 Co1 N1 C1 72.8(5) . . . . ?
O1 Co1 N1 C1 -170.4(5) . . . . ?
N2 Co1 N1 C1 -44.6(5) . . . . ?
O2 Co1 N2 C63 9.6(5) . . . . ?
O1 Co1 N2 C63 -105.9(5) . . . . ?
N1 Co1 N2 C63 137.0(5) . . . . ?
O2 Co1 N2 C13 -168.5(4) . . . . ?
O1 Co1 N2 C13 76.0(5) . . . . ?
N1 Co1 N2 C13 -41.1(5) . . . . ?
O3 Co2 N3 C76 -107.6(4) . . . . ?
O4 Co2 N3 C76 5.0(5) . . . . ?
N4 Co2 N3 C76 132.4(4) . . . . ?
O3 Co2 N3 C25 76.7(5) . . . . ?
O4 Co2 N3 C25 -170.7(4) . . . . ?
N4 Co2 N3 C25 -43.3(5) . . . . ?
O3 Co2 N4 C62 3.1(5) . . . . ?
O4 Co2 N4 C62 -109.2(5) . . . . ?
N3 Co2 N4 C62 133.6(4) . . . . ?
O3 Co2 N4 C37 -170.6(5) . . . . ?
O4 Co2 N4 C37 77.1(5) . . . . ?
N3 Co2 N4 C37 -40.1(6) . . . . ?
C49 N1 C1 C2 118.9(7) . . . . ?
Co1 N1 C1 C2 -60.6(8) . . . . ?
C49 N1 C1 C6 -61.2(7) . . . . ?
Co1 N1 C1 C6 119.2(5) . . . . ?
C6 C1 C2 C3 2.5(10) . . . . ?
N1 C1 C2 C3 -177.6(6) . . . . ?
C6 C1 C2 C7 -177.4(6) . . . . ?
N1 C1 C2 C7 2.5(10) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
C7 C2 C3 C4 -179.8(7) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C5 C6 C1 2.9(11) . . . . ?
C4 C5 C6 C10 -177.7(7) . . . . ?
C2 C1 C6 C5 -4.1(10) . . . . ?
N1 C1 C6 C5 176.0(6) . . . . ?
C2 C1 C6 C10 176.6(6) . . . . ?
N1 C1 C6 C10 -3.3(9) . . . . ?
C1 C2 C7 C8 -125.8(7) . . . . ?
C3 C2 C7 C8 54.3(9) . . . . ?
C1 C2 C7 C9 110.9(7) . . . . ?
C3 C2 C7 C9 -69.1(8) . . . . ?
C5 C6 C10 C12 -64.2(9) . . . . ?
C1 C6 C10 C12 115.1(7) . . . . ?
C5 C6 C10 C11 58.7(8) . . . . ?
C1 C6 C10 C11 -121.9(7) . . . . ?
C63 N2 C13 C18 -72.0(8) . . . . ?
Co1 N2 C13 C18 106.1(6) . . . . ?
C63 N2 C13 C14 109.0(7) . . . . ?
Co1 N2 C13 C14 -72.9(7) . . . . ?
C18 C13 C14 C15 -1.9(9) . . . . ?
N2 C13 C14 C15 177.1(6) . . . . ?
C18 C13 C14 C19 175.7(6) . . . . ?
N2 C13 C14 C19 -5.3(9) . . . . ?
C13 C14 C15 C16 0.5(10) . . . . ?
C19 C14 C15 C16 -177.1(7) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C15 C16 C17 C18 -2.4(10) . . . . ?
C16 C17 C18 C13 1.0(10) . . . . ?
C16 C17 C18 C22 -178.8(6) . . . . ?
C14 C13 C18 C17 1.1(9) . . . . ?
N2 C13 C18 C17 -177.8(6) . . . . ?
C14 C13 C18 C22 -179.0(6) . . . . ?
N2 C13 C18 C22 2.0(9) . . . . ?
C15 C14 C19 C20 -55.8(9) . . . . ?
C13 C14 C19 C20 126.6(7) . . . . ?
C15 C14 C19 C21 68.0(9) . . . . ?
C13 C14 C19 C21 -109.5(7) . . . . ?
C17 C18 C22 C23 54.6(9) . . . . ?
C13 C18 C22 C23 -125.2(7) . . . . ?
C17 C18 C22 C24 -68.4(8) . . . . ?
C13 C18 C22 C24 111.8(7) . . . . ?
C76 N3 C25 C30 122.4(6) . . . . ?
Co2 N3 C25 C30 -61.8(7) . . . . ?
C76 N3 C25 C26 -58.3(8) . . . . ?
Co2 N3 C25 C26 117.5(5) . . . . ?
C30 C25 C26 C27 -1.5(9) . . . . ?
N3 C25 C26 C27 179.2(5) . . . . ?
C30 C25 C26 C31 177.2(6) . . . . ?
N3 C25 C26 C31 -2.0(9) . . . . ?
C25 C26 C27 C28 1.7(10) . . . . ?
C31 C26 C27 C28 -177.2(6) . . . . ?
C26 C27 C28 C29 -0.9(10) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C29 C30 C25 0.3(10) . . . . ?
C28 C29 C30 C34 -178.1(6) . . . . ?
C26 C25 C30 C29 0.6(9) . . . . ?
N3 C25 C30 C29 179.9(6) . . . . ?
C26 C25 C30 C34 178.8(6) . . . . ?
N3 C25 C30 C34 -1.9(9) . . . . ?
C27 C26 C31 C32 64.3(8) . . . . ?
C25 C26 C31 C32 -114.4(7) . . . . ?
C27 C26 C31 C33 -59.9(8) . . . . ?
C25 C26 C31 C33 121.3(7) . . . . ?
C29 C30 C34 C35 67.2(8) . . . . ?
C25 C30 C34 C35 -111.0(7) . . . . ?
C29 C30 C34 C36 -57.3(8) . . . . ?
C25 C30 C34 C36 124.5(6) . . . . ?
C62 N4 C37 C38 122.4(6) . . . . ?
Co2 N4 C37 C38 -63.6(7) . . . . ?
C62 N4 C37 C42 -57.3(8) . . . . ?
Co2 N4 C37 C42 116.6(6) . . . . ?
C42 C37 C38 C39 4.1(9) . . . . ?
N4 C37 C38 C39 -175.7(6) . . . . ?
C42 C37 C38 C46 -174.6(6) . . . . ?
N4 C37 C38 C46 5.7(9) . . . . ?
C37 C38 C39 C40 -1.9(10) . . . . ?
C46 C38 C39 C40 176.8(6) . . . . ?
C38 C39 C40 C41 -0.3(11) . . . . ?
C39 C40 C41 C42 0.4(11) . . . . ?
C40 C41 C42 C37 1.7(10) . . . . ?
C40 C41 C42 C43 -173.5(6) . . . . ?
C38 C37 C42 C41 -4.1(9) . . . . ?
N4 C37 C42 C41 175.7(6) . . . . ?
C38 C37 C42 C43 170.9(6) . . . . ?
N4 C37 C42 C43 -9.4(9) . . . . ?
C41 C42 C43 C45 59.2(8) . . . . ?
C37 C42 C43 C45 -115.8(7) . . . . ?
C41 C42 C43 C44 -64.6(8) . . . . ?
C37 C42 C43 C44 120.4(7) . . . . ?
C37 C38 C46 C48 -131.1(7) . . . . ?
C39 C38 C46 C48 50.3(8) . . . . ?
C37 C38 C46 C47 106.7(7) . . . . ?
C39 C38 C46 C47 -71.9(8) . . . . ?
C1 N1 C49 C50 174.3(6) . . . . ?
Co1 N1 C49 C50 -6.1(8) . . . . ?
N1 C49 C50 C55 -0.5(10) . . . . ?
N1 C49 C50 C51 -179.6(6) . . . . ?
C55 C50 C51 C52 1.0(10) . . . . ?
C49 C50 C51 C52 -179.7(6) . . . . ?
C50 C51 C52 C53 0.9(10) . . . . ?
C51 C52 C53 C54 -1.1(10) . . . . ?
C52 C53 C54 C55 -0.6(10) . . . . ?
C52 C53 C54 C56 179.4(6) . . . . ?
Co1 O1 C55 C50 8.5(8) . . . . ?
Co1 O1 C55 C54 -170.1(4) . . . . ?
C51 C50 C55 O1 178.7(6) . . . . ?
C49 C50 C55 O1 -0.4(9) . . . . ?
C51 C50 C55 C54 -2.7(9) . . . . ?
C49 C50 C55 C54 178.2(6) . . . . ?
C53 C54 C55 O1 -178.8(5) . . . . ?
C56 C54 C55 O1 1.1(8) . . . . ?
C53 C54 C55 C50 2.4(9) . . . . ?
C56 C54 C55 C50 -177.6(5) . . . . ?
C53 C54 C56 C57 62.0(9) . . . . ?
C55 C54 C56 C57 -117.9(7) . . . . ?
C53 C54 C56 C61 -115.9(7) . . . . ?
C55 C54 C56 C61 64.1(8) . . . . ?
C61 C56 C57 C58 -0.7(10) . . . . ?
C54 C56 C57 C58 -178.6(6) . . . . ?
C56 C57 C58 C59 -0.4(10) . . . . ?
C57 C58 C59 C60 1.0(10) . . . . ?
C58 C59 C60 C62 176.7(6) . . . . ?
C58 C59 C60 C61 -0.4(9) . . . . ?
Co2 O3 C61 C60 2.0(8) . . . . ?
Co2 O3 C61 C56 179.3(4) . . . . ?
C62 C60 C61 O3 -0.2(10) . . . . ?
C59 C60 C61 O3 176.5(6) . . . . ?
C62 C60 C61 C56 -177.4(6) . . . . ?
C59 C60 C61 C56 -0.7(9) . . . . ?
C57 C56 C61 O3 -176.1(6) . . . . ?
C54 C56 C61 O3 1.9(9) . . . . ?
C57 C56 C61 C60 1.2(9) . . . . ?
C54 C56 C61 C60 179.2(6) . . . . ?
C37 N4 C62 C60 171.9(6) . . . . ?
Co2 N4 C62 C60 -2.6(9) . . . . ?
C61 C60 C62 N4 0.7(11) . . . . ?
C59 C60 C62 N4 -176.1(6) . . . . ?
C13 N2 C63 C64 172.0(6) . . . . ?
Co1 N2 C63 C64 -6.2(9) . . . . ?
N2 C63 C64 C65 -177.2(6) . . . . ?
N2 C63 C64 C69 -2.3(11) . . . . ?
C63 C64 C65 C66 173.5(7) . . . . ?
C69 C64 C65 C66 -1.7(10) . . . . ?
C64 C65 C66 C67 0.3(11) . . . . ?
C65 C66 C67 C68 0.7(11) . . . . ?
C66 C67 C68 C69 -0.2(10) . . . . ?
C66 C67 C68 C70 177.0(6) . . . . ?
Co1 O2 C69 C68 180.0(4) . . . . ?
Co1 O2 C69 C64 2.9(8) . . . . ?
C67 C68 C69 O2 -178.4(5) . . . . ?
C70 C68 C69 O2 4.5(9) . . . . ?
C67 C68 C69 C64 -1.2(9) . . . . ?
C70 C68 C69 C64 -178.4(6) . . . . ?
C63 C64 C69 O2 4.4(10) . . . . ?
C65 C64 C69 O2 179.2(6) . . . . ?
C63 C64 C69 C68 -172.6(6) . . . . ?
C65 C64 C69 C68 2.2(9) . . . . ?
C67 C68 C70 C71 62.6(8) . . . . ?
C69 C68 C70 C71 -120.3(7) . . . . ?
C67 C68 C70 C75 -114.9(7) . . . . ?
C69 C68 C70 C75 62.2(8) . . . . ?
C75 C70 C71 C72 -0.2(9) . . . . ?
C68 C70 C71 C72 -177.6(6) . . . . ?
C70 C71 C72 C73 0.2(9) . . . . ?
C71 C72 C73 C74 0.0(9) . . . . ?
C72 C73 C74 C75 -0.2(9) . . . . ?
C72 C73 C74 C76 176.8(6) . . . . ?
Co2 O4 C75 C70 -178.6(4) . . . . ?
Co2 O4 C75 C74 2.4(8) . . . . ?
C71 C70 C75 O4 -179.1(5) . . . . ?
C68 C70 C75 O4 -1.6(8) . . . . ?
C71 C70 C75 C74 -0.1(8) . . . . ?
C68 C70 C75 C74 177.5(5) . . . . ?
C73 C74 C75 O4 179.2(5) . . . . ?
C76 C74 C75 O4 2.5(9) . . . . ?
C73 C74 C75 C70 0.3(8) . . . . ?
C76 C74 C75 C70 -176.5(5) . . . . ?
C25 N3 C76 C74 173.7(6) . . . . ?
Co2 N3 C76 C74 -2.3(8) . . . . ?
C73 C74 C76 N3 -179.2(6) . . . . ?
C75 C74 C76 N3 -2.4(10) . . . . ?
