#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304027.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_4304027
loop_
_publ_author_name
'Atasi Mukherjee'
'Francesc Lloret'
'Rabindranath Mukherjee'
_publ_contact_author
; Rabindranath Mukherjee
  Department of Chemistry
  Indian Institute of Technology
  Kanpur 208016
  INDIA
;
_publ_contact_author_email       RNM@IITK.AC.IN
_publ_contact_author_fax         '+91 (512) 2597437'
_publ_contact_author_phone       '+91 (512) 2597437'
_publ_section_title
;
Synthesis and Properties of Diphenoxo-Bridged CoII, NiII, CuII, and
ZnII Complexes of a New Tripodal Ligand: Generation and Properties of
MII-Coordinated Phenoxyl Radical Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4471
_journal_page_last               4480
_journal_paper_doi               10.1021/ic701283b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C60 H76 Co2 N4 O5'
_chemical_formula_sum            'C60 H76 Co2 N4 O5'
_chemical_formula_weight         1051.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.372(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   40.868(5)
_cell_length_b                   14.076(5)
_cell_length_c                   20.358(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.9
_cell_volume                     11292(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXLS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37477
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                8668
_reflns_number_total             13986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701283b-file004_2.cif
_cod_data_source_block           25jula
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.365084(13) 0.17746(3) 0.54357(2) 0.01866(15) Uani 1 1 d . . .
Co2 Co 0.379685(13) 0.05769(4) 0.68192(3) 0.02006(15) Uani 1 1 d . . .
O1 O 0.35066(7) 0.17194(17) 0.62956(13) 0.0200(6) Uani 1 1 d . . .
O2 O 0.39978(7) 0.26438(18) 0.53186(13) 0.0225(6) Uani 1 1 d . . .
O3 O 0.39323(7) 0.06067(18) 0.59605(13) 0.0238(6) Uani 1 1 d . . .
O4 O 0.33782(7) -0.00202(18) 0.68597(14) 0.0236(6) Uani 1 1 d . A .
N1 N 0.32630(8) 0.2852(2) 0.50526(16) 0.0212(7) Uani 1 1 d . . .
N2 N 0.34440(9) 0.0952(2) 0.45855(16) 0.0251(7) Uani 1 1 d . . .
N3 N 0.40790(8) -0.0713(2) 0.71634(17) 0.0257(8) Uani 1 1 d . . .
N4 N 0.41761(10) 0.1441(3) 0.74527(18) 0.0335(9) Uani 1 1 d . . .
C1 C 0.32590(10) 0.2157(3) 0.65035(19) 0.0196(8) Uani 1 1 d . . .
C2 C 0.32672(10) 0.2154(3) 0.7192(2) 0.0231(8) Uani 1 1 d . . .
H2 H 0.3450 0.1854 0.7512 0.028 Uiso 1 1 calc R . .
C3 C 0.30119(11) 0.2587(3) 0.7412(2) 0.0256(9) Uani 1 1 d . . .
H3 H 0.3018 0.2560 0.7882 0.031 Uiso 1 1 calc R . .
C4 C 0.27513(11) 0.3050(3) 0.6972(2) 0.0274(9) Uani 1 1 d . . .
H4 H 0.2577 0.3344 0.7130 0.033 Uiso 1 1 calc R . .
C5 C 0.27456(10) 0.3085(3) 0.6283(2) 0.0258(9) Uani 1 1 d . . .
H5 H 0.2569 0.3420 0.5972 0.031 Uiso 1 1 calc R . .
C6 C 0.29968(10) 0.2634(3) 0.6044(2) 0.0199(8) Uani 1 1 d . . .
C7 C 0.29549(10) 0.2618(3) 0.5283(2) 0.0222(8) Uani 1 1 d . . .
H7A H 0.2876 0.1977 0.5112 0.027 Uiso 1 1 calc R . .
H7B H 0.2774 0.3073 0.5067 0.027 Uiso 1 1 calc R . .
C8 C 0.34176(10) 0.3750(3) 0.5390(2) 0.0225(8) Uani 1 1 d . . .
H8A H 0.3506 0.3633 0.5885 0.027 Uiso 1 1 calc R . .
H8B H 0.3239 0.4241 0.5328 0.027 Uiso 1 1 calc R . .
C9 C 0.37011(10) 0.4123(3) 0.5118(2) 0.0216(8) Uani 1 1 d . . .
C10 C 0.36878(11) 0.5069(3) 0.4908(2) 0.0284(9) Uani 1 1 d . . .
H10 H 0.3497 0.5443 0.4928 0.034 Uiso 1 1 calc R . .
C11 C 0.39415(11) 0.5482(3) 0.4672(2) 0.0306(10) Uani 1 1 d . . .
C12 C 0.39214(12) 0.6533(3) 0.4468(3) 0.0402(12) Uani 1 1 d . . .
C13 C 0.38290(17) 0.7153(4) 0.5044(3) 0.0642(18) Uani 1 1 d . . .
H13A H 0.4006 0.7079 0.5472 0.096 Uiso 1 1 calc R . .
H13B H 0.3611 0.6940 0.5108 0.096 Uiso 1 1 calc R . .
H13C H 0.3812 0.7823 0.4908 0.096 Uiso 1 1 calc R . .
C14 C 0.36461(17) 0.6677(4) 0.3839(3) 0.077(2) Uani 1 1 d . . .
H14A H 0.3434 0.6416 0.3901 0.115 Uiso 1 1 calc R . .
H14B H 0.3704 0.6353 0.3459 0.115 Uiso 1 1 calc R . .
H14C H 0.3618 0.7358 0.3740 0.115 Uiso 1 1 calc R . .
C15 C 0.42576(14) 0.6921(4) 0.4415(3) 0.0573(16) Uani 1 1 d . . .
H15A H 0.4431 0.6804 0.4842 0.086 Uiso 1 1 calc R . .
H15B H 0.4237 0.7606 0.4327 0.086 Uiso 1 1 calc R . .
H15C H 0.4323 0.6605 0.4040 0.086 Uiso 1 1 calc R . .
C16 C 0.42039(11) 0.4883(3) 0.4611(2) 0.0280(9) Uani 1 1 d . . .
H16 H 0.4376 0.5142 0.4431 0.034 Uiso 1 1 calc R . .
C17 C 0.42283(10) 0.3926(3) 0.47997(19) 0.0242(9) Uani 1 1 d . . .
C18 C 0.45181(10) 0.3306(3) 0.4688(2) 0.0257(9) Uani 1 1 d . . .
C19 C 0.47600(12) 0.3845(3) 0.4362(2) 0.0371(11) Uani 1 1 d . . .
H19A H 0.4938 0.3414 0.4303 0.056 Uiso 1 1 calc R . .
H19B H 0.4863 0.4375 0.4657 0.056 Uiso 1 1 calc R . .
H19C H 0.4634 0.4092 0.3917 0.056 Uiso 1 1 calc R . .
C20 C 0.43659(11) 0.2501(3) 0.4194(2) 0.0300(10) Uani 1 1 d . . .
H20A H 0.4549 0.2100 0.4120 0.045 Uiso 1 1 calc R . .
H20B H 0.4237 0.2771 0.3759 0.045 Uiso 1 1 calc R . .
H20C H 0.4215 0.2117 0.4389 0.045 Uiso 1 1 calc R . .
C21 C 0.47298(11) 0.2915(3) 0.5377(2) 0.0306(10) Uani 1 1 d . . .
H21A H 0.4914 0.2518 0.5303 0.046 Uiso 1 1 calc R . .
H21B H 0.4584 0.2533 0.5586 0.046 Uiso 1 1 calc R . .
H21C H 0.4826 0.3445 0.5679 0.046 Uiso 1 1 calc R . .
C22 C 0.39762(10) 0.3531(3) 0.50842(19) 0.0229(8) Uani 1 1 d . . .
C23 C 0.31547(10) 0.2973(3) 0.42973(19) 0.0243(9) Uani 1 1 d . . .
H23A H 0.3169 0.3655 0.4190 0.029 Uiso 1 1 calc R . .
H23B H 0.2914 0.2779 0.4129 0.029 Uiso 1 1 calc R . .
C24 C 0.33643(11) 0.2407(3) 0.3915(2) 0.0274(9) Uani 1 1 d . . .
H24A H 0.3296 0.2595 0.3429 0.033 Uiso 1 1 calc R . .
H24B H 0.3607 0.2573 0.4100 0.033 Uiso 1 1 calc R . .
C25 C 0.33250(10) 0.1353(3) 0.3963(2) 0.0249(9) Uani 1 1 d . . .
C26 C 0.31779(11) 0.0812(3) 0.3393(2) 0.0311(10) Uani 1 1 d . . .
H26 H 0.3094 0.1112 0.2963 0.037 Uiso 1 1 calc R . .
C27 C 0.31533(13) -0.0163(3) 0.3448(2) 0.0393(11) Uani 1 1 d . . .
H27 H 0.3056 -0.0542 0.3060 0.047 Uiso 1 1 calc R . .
C28 C 0.32749(12) -0.0570(3) 0.4085(2) 0.0389(11) Uani 1 1 d . . .
H28 H 0.3262 -0.1238 0.4139 0.047 Uiso 1 1 calc R . .
C29 C 0.34145(11) -0.0002(3) 0.4640(2) 0.0268(9) Uani 1 1 d . . .
H29 H 0.3493 -0.0289 0.5076 0.032 Uiso 1 1 calc R . .
C30 C 0.41830(10) 0.0105(3) 0.5811(2) 0.0229(8) Uani 1 1 d . . .
C31 C 0.43479(11) 0.0469(3) 0.5352(2) 0.0295(10) Uani 1 1 d . . .
H31 H 0.4287 0.1080 0.5160 0.035 Uiso 1 1 calc R . .
C32 C 0.45970(12) -0.0032(3) 0.5169(2) 0.0361(11) Uani 1 1 d . . .
H32 H 0.4701 0.0223 0.4843 0.043 Uiso 1 1 calc R . .
C33 C 0.46986(11) -0.0921(3) 0.5464(2) 0.0344(10) Uani 1 1 d . . .
H33 H 0.4875 -0.1268 0.5348 0.041 Uiso 1 1 calc R . .
C34 C 0.45372(11) -0.1281(3) 0.5925(2) 0.0298(10) Uani 1 1 d . . .
H34 H 0.4606 -0.1880 0.6130 0.036 Uiso 1 1 calc R . .
C35 C 0.42769(10) -0.0795(3) 0.6099(2) 0.0247(9) Uani 1 1 d . . .
C36 C 0.40840(11) -0.1268(3) 0.6540(2) 0.0277(9) Uani 1 1 d . . .
H36A H 0.3847 -0.1373 0.6268 0.033 Uiso 1 1 calc R . .
H36B H 0.4186 -0.1898 0.6681 0.033 Uiso 1 1 calc R . .
C37 C 0.38861(11) -0.1273(3) 0.7562(2) 0.0337(10) Uani 1 1 d . . .
H37A H 0.4023 -0.1836 0.7757 0.040 Uiso 1 1 calc R . .
H37B H 0.3859 -0.0877 0.7946 0.040 Uiso 1 1 calc R . .
C38 C 0.35432(11) -0.1601(3) 0.7164(2) 0.0291(10) Uani 1 1 d . A .
C39 C 0.34615(12) -0.2572(3) 0.7164(2) 0.0323(10) Uani 1 1 d . . .
H39 H 0.3632 -0.3013 0.7380 0.039 Uiso 1 1 calc R . .
C40 C 0.31380(13) -0.2896(3) 0.6856(2) 0.0349(11) Uani 1 1 d . A .
C41 C 0.30482(13) -0.3964(3) 0.6848(2) 0.0388(12) Uani 1 1 d . . .
C45 C 0.29003(12) -0.2230(3) 0.6537(2) 0.0320(10) Uani 1 1 d . . .
H45 H 0.2677 -0.2445 0.6322 0.038 Uiso 1 1 calc R A .
C46 C 0.29681(11) -0.1257(3) 0.6511(2) 0.0269(9) Uani 1 1 d . A .
C47 C 0.26901(11) -0.0568(3) 0.6138(2) 0.0293(9) Uani 1 1 d . . .
C48 C 0.26265(12) 0.0186(3) 0.6633(2) 0.0344(10) Uani 1 1 d . A .
H48A H 0.2449 0.0623 0.6389 0.052 Uiso 1 1 calc R . .
H48B H 0.2836 0.0542 0.6825 0.052 Uiso 1 1 calc R . .
H48C H 0.2554 -0.0124 0.7001 0.052 Uiso 1 1 calc R . .
C49 C 0.23519(13) -0.1069(4) 0.5819(3) 0.0469(13) Uani 1 1 d . A .
H49A H 0.2183 -0.0600 0.5588 0.070 Uiso 1 1 calc R . .
H49B H 0.2272 -0.1386 0.6177 0.070 Uiso 1 1 calc R . .
H49C H 0.2384 -0.1542 0.5488 0.070 Uiso 1 1 calc R . .
C50 C 0.27995(12) -0.0076(3) 0.5556(2) 0.0345(11) Uani 1 1 d . A .
H50A H 0.2622 0.0366 0.5320 0.052 Uiso 1 1 calc R . .
H50B H 0.2836 -0.0555 0.5233 0.052 Uiso 1 1 calc R . .
H50C H 0.3011 0.0275 0.5743 0.052 Uiso 1 1 calc R . .
C51 C 0.32981(10) -0.0932(3) 0.6840(2) 0.0228(8) Uani 1 1 d . . .
C52 C 0.44333(11) -0.0586(3) 0.7582(2) 0.0375(11) Uani 1 1 d . . .
H52A H 0.4575 -0.0365 0.7285 0.045 Uiso 1 1 calc R . .
H52B H 0.4524 -0.1207 0.7776 0.045 Uiso 1 1 calc R . .
C53 C 0.44625(12) 0.0132(4) 0.8164(2) 0.0409(12) Uani 1 1 d . . .
H53A H 0.4274 0.0022 0.8377 0.049 Uiso 1 1 calc R . .
H53B H 0.4678 0.0019 0.8516 0.049 Uiso 1 1 calc R . .
C54 C 0.44524(12) 0.1144(4) 0.7934(2) 0.0369(11) Uani 1 1 d . . .
C55 C 0.47234(13) 0.1736(4) 0.8205(3) 0.0501(14) Uani 1 1 d . . .
H55 H 0.4915 0.1504 0.8541 0.060 Uiso 1 1 calc R . .
C56 C 0.47154(15) 0.2665(5) 0.7986(3) 0.0651(18) Uani 1 1 d . . .
H56 H 0.4901 0.3080 0.8169 0.078 Uiso 1 1 calc R . .
C57 C 0.44347(17) 0.2984(5) 0.7500(3) 0.070(2) Uani 1 1 d . . .
H57 H 0.4422 0.3622 0.7343 0.084 Uiso 1 1 calc R . .
C58 C 0.41713(14) 0.2351(4) 0.7242(3) 0.0489(14) Uani 1 1 d . . .
H58 H 0.3979 0.2569 0.6902 0.059 Uiso 1 1 calc R . .
C42A C 0.3159(3) -0.4383(5) 0.7595(4) 0.053(2) Uani 0.65 1 d P A 1
H42A H 0.3060 -0.3998 0.7895 0.080 Uiso 0.65 1 calc PR A 1
H42B H 0.3407 -0.4371 0.7762 0.080 Uiso 0.65 1 calc PR A 1
H42C H 0.3078 -0.5039 0.7591 0.080 Uiso 0.65 1 calc PR A 1
C43A C 0.2647(2) -0.4138(6) 0.6636(6) 0.077(3) Uani 0.70 1 d P A 1
H43A H 0.2545 -0.3801 0.6954 0.116 Uiso 0.70 1 calc PR A 1
H43B H 0.2601 -0.4820 0.6652 0.116 Uiso 0.70 1 calc PR A 1
H43C H 0.2549 -0.3901 0.6173 0.116 Uiso 0.70 1 calc PR A 1
C44A C 0.3185(4) -0.4483(7) 0.6370(6) 0.069(4) Uani 0.60 1 d P A 1
H44A H 0.3124 -0.5156 0.6378 0.103 Uiso 0.60 1 calc PR A 1
H44B H 0.3433 -0.4419 0.6497 0.103 Uiso 0.60 1 calc PR A 1
H44C H 0.3091 -0.4227 0.5911 0.103 Uiso 0.60 1 calc PR A 1
C42B C 0.2914(6) -0.4250(10) 0.6081(9) 0.057(5) Uani 0.35 1 d P A 2
H42D H 0.3095 -0.4159 0.5852 0.085 Uiso 0.35 1 calc PR A 2
H42E H 0.2719 -0.3852 0.5863 0.085 Uiso 0.35 1 calc PR A 2
H42F H 0.2845 -0.4919 0.6049 0.085 Uiso 0.35 1 calc PR A 2
C43B C 0.3394(5) -0.4579(13) 0.7092(15) 0.077(3) Uani 0.30 1 d P A 2
H43D H 0.3547 -0.4411 0.6813 0.116 Uiso 0.30 1 calc PR A 2
H43E H 0.3339 -0.5257 0.7040 0.116 Uiso 0.30 1 calc PR A 2
H43F H 0.3504 -0.4440 0.7572 0.116 Uiso 0.30 1 calc PR A 2
C44B C 0.2836(5) -0.4092(11) 0.7255(10) 0.075(5) Uani 0.40 1 d P A 2
H44D H 0.2776 -0.4765 0.7257 0.112 Uiso 0.40 1 calc PR A 2
H44E H 0.2630 -0.3713 0.7081 0.112 Uiso 0.40 1 calc PR A 2
H44F H 0.2950 -0.3889 0.7720 0.112 Uiso 0.40 1 calc PR A 2
O1S O 0.51699(14) 0.4954(4) 0.3162(3) 0.0281(13) Uani 0.50 1 d P B 2
O2S O 0.57955(19) 0.4521(6) 0.2576(4) 0.060(2) Uani 0.50 1 d P B 2
C1S C 0.5459(2) 0.4502(6) 0.3537(3) 0.107(3) Uani 1 1 d . B 2
H1SA H 0.5384 0.3902 0.3705 0.128 Uiso 1 1 calc R B 2
H1SB H 0.5554 0.4902 0.3943 0.128 Uiso 1 1 calc R B 2
C2S C 0.5790(2) 0.4218(6) 0.3207(4) 0.095(3) Uani 1 1 d . B 2
H2SA H 0.6000 0.4455 0.3531 0.114 Uiso 1 1 calc R B 2
H2SB H 0.5807 0.3516 0.3207 0.114 Uiso 1 1 calc R B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 122.03(11) . . ?
O2 Co1 N2 113.66(12) . . ?
O1 Co1 N2 124.30(12) . . ?
O2 Co1 O3 103.56(11) . . ?
O1 Co1 O3 76.99(10) . . ?
N2 Co1 O3 91.98(12) . . ?
O2 Co1 N1 90.18(12) . . ?
O1 Co1 N1 89.14(11) . . ?
N2 Co1 N1 89.58(13) . . ?
O3 Co1 N1 164.18(11) . . ?
O4 Co2 O3 120.59(12) . . ?
O4 Co2 O1 88.13(11) . . ?
O3 Co2 O1 77.77(10) . . ?
O4 Co2 N4 137.65(13) . . ?
O3 Co2 N4 101.29(13) . . ?
O1 Co2 N4 95.31(13) . . ?
O4 Co2 N3 91.33(12) . . ?
O3 Co2 N3 93.11(11) . . ?
O1 Co2 N3 168.99(11) . . ?
N4 Co2 N3 92.50(14) . . ?
C1 O1 Co1 133.0(2) . . ?
C1 O1 Co2 124.0(2) . . ?
Co1 O1 Co2 102.46(11) . . ?
C22 O2 Co1 131.0(2) . . ?
C30 O3 Co2 126.9(2) . . ?
C30 O3 Co1 129.5(2) . . ?
Co2 O3 Co1 102.75(11) . . ?
C51 O4 Co2 129.6(2) . . ?
C7 N1 C23 107.7(3) . . ?
C7 N1 C8 109.3(3) . . ?
C23 N1 C8 110.5(3) . . ?
C7 N1 Co1 109.1(2) . . ?
C23 N1 Co1 115.9(2) . . ?
C8 N1 Co1 104.2(2) . . ?
C25 N2 C29 118.1(4) . . ?
C25 N2 Co1 121.1(3) . . ?
C29 N2 Co1 120.8(3) . . ?
C52 N3 C36 108.6(3) . . ?
C52 N3 C37 109.1(3) . . ?
C36 N3 C37 108.2(3) . . ?
C52 N3 Co2 116.1(3) . . ?
C36 N3 Co2 106.8(2) . . ?
C37 N3 Co2 107.8(2) . . ?
C58 N4 C54 117.6(4) . . ?
C58 N4 Co2 113.9(3) . . ?
C54 N4 Co2 126.9(3) . . ?
O1 C1 C2 119.7(3) . . ?
O1 C1 C6 121.2(3) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 120.5(4) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 122.6(3) . . ?
C5 C6 C7 118.0(4) . . ?
N1 C7 C6 116.3(3) . . ?
N1 C8 C9 113.5(3) . . ?
C10 C9 C22 120.9(4) . . ?
C10 C9 C8 118.4(4) . . ?
C22 C9 C8 120.7(3) . . ?
C11 C10 C9 122.5(4) . . ?
C10 C11 C16 116.2(4) . . ?
C10 C11 C12 120.6(4) . . ?
C16 C11 C12 123.1(4) . . ?
C14 C12 C15 112.8(5) . . ?
C14 C12 C11 110.0(4) . . ?
C15 C12 C11 112.6(4) . . ?
C14 C12 C13 106.8(5) . . ?
C15 C12 C13 104.7(4) . . ?
C11 C12 C13 109.7(4) . . ?
C11 C16 C17 123.9(4) . . ?
C16 C17 C22 118.8(4) . . ?
C16 C17 C18 120.6(3) . . ?
C22 C17 C18 120.6(3) . . ?
C19 C18 C20 106.2(3) . . ?
C19 C18 C17 113.3(3) . . ?
C20 C18 C17 108.8(3) . . ?
C19 C18 C21 107.5(4) . . ?
C20 C18 C21 111.4(3) . . ?
C17 C18 C21 109.7(3) . . ?
O2 C22 C9 120.9(3) . . ?
O2 C22 C17 121.7(3) . . ?
C9 C22 C17 117.4(3) . . ?
N1 C23 C24 114.3(3) . . ?
C25 C24 C23 113.6(3) . . ?
N2 C25 C26 121.6(4) . . ?
N2 C25 C24 117.1(4) . . ?
C26 C25 C24 121.3(4) . . ?
C27 C26 C25 120.2(4) . . ?
C26 C27 C28 118.1(4) . . ?
C29 C28 C27 119.7(4) . . ?
N2 C29 C28 122.3(4) . . ?
O3 C30 C31 119.6(4) . . ?
O3 C30 C35 121.3(3) . . ?
C31 C30 C35 119.1(3) . . ?
C32 C31 C30 121.5(4) . . ?
C31 C32 C33 120.1(4) . . ?
C34 C33 C32 118.6(4) . . ?
C33 C34 C35 122.0(4) . . ?
C34 C35 C30 118.8(4) . . ?
C34 C35 C36 119.6(4) . . ?
C30 C35 C36 121.4(3) . . ?
N3 C36 C35 113.8(3) . . ?
C38 C37 N3 115.0(3) . . ?
C51 C38 C39 120.8(4) . . ?
C51 C38 C37 119.8(4) . . ?
C39 C38 C37 119.3(4) . . ?
C40 C39 C38 121.3(4) . . ?
C45 C40 C39 117.2(4) . . ?
C45 C40 C41 121.3(5) . . ?
C39 C40 C41 121.4(4) . . ?
C44B C41 C44A 140.1(8) . . ?
C44B C41 C40 108.1(7) . . ?
C44A C41 C40 111.4(5) . . ?
C44B C41 C42B 117.6(12) . . ?
C44A C41 C42B 44.9(8) . . ?
C40 C41 C42B 106.2(6) . . ?
C44B C41 C42A 55.3(10) . . ?
C44A C41 C42A 113.3(7) . . ?
C40 C41 C42A 110.3(4) . . ?
C42B C41 C42A 143.0(7) . . ?
C44B C41 C43A 51.0(9) . . ?
C44A C41 C43A 107.1(8) . . ?
C40 C41 C43A 112.1(5) . . ?
C42B C41 C43A 68.3(9) . . ?
C42A C41 C43A 102.3(6) . . ?
C44B C41 C43B 112.8(13) . . ?
C44A C41 C43B 58.2(11) . . ?
C40 C41 C43B 109.4(7) . . ?
C42B C41 C43B 102.4(12) . . ?
C42A C41 C43B 60.1(10) . . ?
C43A C41 C43B 138.5(8) . . ?
C40 C45 C46 124.0(4) . . ?
C45 C46 C51 118.2(4) . . ?
C45 C46 C47 120.6(4) . . ?
C51 C46 C47 121.3(4) . . ?
C48 C47 C46 110.2(4) . . ?
C48 C47 C49 107.8(4) . . ?
C46 C47 C49 112.6(4) . . ?
C48 C47 C50 109.2(3) . . ?
C46 C47 C50 109.7(3) . . ?
C49 C47 C50 107.1(4) . . ?
O4 C51 C38 119.8(4) . . ?
O4 C51 C46 121.7(4) . . ?
C38 C51 C46 118.5(4) . . ?
N3 C52 C53 112.7(4) . . ?
C54 C53 C52 113.2(4) . . ?
N4 C54 C55 122.1(5) . . ?
N4 C54 C53 118.1(4) . . ?
C55 C54 C53 119.8(5) . . ?
C54 C55 C56 119.7(5) . . ?
C57 C56 C55 119.0(5) . . ?
C56 C57 C58 118.6(6) . . ?
N4 C58 C57 123.0(5) . . ?
O1S C1S C2S 122.7(6) . . ?
O2S C2S C1S 120.7(6) . . ?
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 1.935(3) . ?
Co1 O1 1.991(2) . ?
Co1 N2 2.067(3) . ?
Co1 O3 2.125(3) . ?
Co1 N1 2.183(3) . ?
Co2 O4 1.927(3) . ?
Co2 O3 1.969(3) . ?
Co2 O1 2.112(3) . ?
Co2 N4 2.118(4) . ?
Co2 N3 2.166(3) . ?
O1 C1 1.345(4) . ?
O2 C22 1.332(4) . ?
O3 C30 1.344(4) . ?
O4 C51 1.322(5) . ?
N1 C7 1.492(5) . ?
N1 C23 1.493(5) . ?
N1 C8 1.496(5) . ?
N2 C25 1.354(5) . ?
N2 C29 1.356(5) . ?
N3 C52 1.483(5) . ?
N3 C36 1.495(5) . ?
N3 C37 1.496(5) . ?
N4 C58 1.350(6) . ?
N4 C54 1.350(6) . ?
C1 C2 1.393(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.364(6) . ?
C4 C5 1.397(6) . ?
C5 C6 1.400(5) . ?
C6 C7 1.512(5) . ?
C8 C9 1.505(5) . ?
C9 C10 1.394(5) . ?
C9 C22 1.416(5) . ?
C10 C11 1.381(6) . ?
C11 C16 1.395(6) . ?
C11 C12 1.533(6) . ?
C12 C14 1.477(7) . ?
C12 C15 1.509(6) . ?
C12 C13 1.585(8) . ?
C16 C17 1.398(6) . ?
C17 C22 1.422(5) . ?
C17 C18 1.535(6) . ?
C18 C19 1.530(5) . ?
C18 C20 1.533(6) . ?
C18 C21 1.541(6) . ?
C23 C24 1.526(5) . ?
C24 C25 1.499(6) . ?
C25 C26 1.384(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.383(7) . ?
C28 C29 1.379(6) . ?
C30 C31 1.387(5) . ?
C30 C35 1.406(5) . ?
C31 C32 1.369(6) . ?
C32 C33 1.402(6) . ?
C33 C34 1.379(6) . ?
C34 C35 1.388(5) . ?
C35 C36 1.499(5) . ?
C37 C38 1.494(6) . ?
C38 C51 1.405(6) . ?
C38 C39 1.406(6) . ?
C39 C40 1.382(7) . ?
C40 C45 1.382(6) . ?
C40 C41 1.546(6) . ?
C41 C44B 1.359(15) . ?
C41 C44A 1.443(9) . ?
C41 C42B 1.564(18) . ?
C41 C42A 1.582(9) . ?
C41 C43A 1.601(10) . ?
C41 C43B 1.62(2) . ?
C45 C46 1.401(6) . ?
C46 C51 1.414(6) . ?
C46 C47 1.533(6) . ?
C47 C48 1.533(6) . ?
C47 C49 1.534(6) . ?
C47 C50 1.538(6) . ?
C52 C53 1.538(6) . ?
C53 C54 1.497(7) . ?
C54 C55 1.379(7) . ?
C55 C56 1.380(8) . ?
C56 C57 1.377(8) . ?
C57 C58 1.388(7) . ?
O1S C1S 1.380(9) . ?
O2S C2S 1.359(10) . ?
C1S C2S 1.710(10) . ?
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 C1 92.3(3) . . . . ?
N2 Co1 O1 C1 -86.3(3) . . . . ?
O3 Co1 O1 C1 -169.7(3) . . . . ?
N1 Co1 O1 C1 2.6(3) . . . . ?
O2 Co1 O1 Co2 -96.75(14) . . . . ?
N2 Co1 O1 Co2 84.66(16) . . . . ?
O3 Co1 O1 Co2 1.25(11) . . . . ?
N1 Co1 O1 Co2 173.57(12) . . . . ?
O4 Co2 O1 C1 48.8(3) . . . . ?
O3 Co2 O1 C1 170.7(3) . . . . ?
N4 Co2 O1 C1 -88.9(3) . . . . ?
N3 Co2 O1 C1 136.2(6) . . . . ?
O4 Co2 O1 Co1 -123.22(13) . . . . ?
O3 Co2 O1 Co1 -1.35(11) . . . . ?
N4 Co2 O1 Co1 99.09(14) . . . . ?
N3 Co2 O1 Co1 -35.9(7) . . . . ?
O1 Co1 O2 C22 -89.7(3) . . . . ?
N2 Co1 O2 C22 89.0(3) . . . . ?
O3 Co1 O2 C22 -172.7(3) . . . . ?
N1 Co1 O2 C22 -0.6(3) . . . . ?
O4 Co2 O3 C30 -108.1(3) . . . . ?
O1 Co2 O3 C30 171.5(3) . . . . ?
N4 Co2 O3 C30 78.5(3) . . . . ?
N3 Co2 O3 C30 -14.7(3) . . . . ?
O4 Co2 O3 Co1 81.66(15) . . . . ?
O1 Co2 O3 Co1 1.26(11) . . . . ?
N4 Co2 O3 Co1 -91.79(15) . . . . ?
N3 Co2 O3 Co1 175.04(13) . . . . ?
O2 Co1 O3 C30 -51.0(3) . . . . ?
O1 Co1 O3 C30 -171.2(3) . . . . ?
N2 Co1 O3 C30 64.0(3) . . . . ?
N1 Co1 O3 C30 159.4(4) . . . . ?
O2 Co1 O3 Co2 118.94(13) . . . . ?
O1 Co1 O3 Co2 -1.34(11) . . . . ?
N2 Co1 O3 Co2 -126.14(14) . . . . ?
N1 Co1 O3 Co2 -30.7(5) . . . . ?
O3 Co2 O4 C51 72.1(3) . . . . ?
O1 Co2 O4 C51 146.7(3) . . . . ?
N4 Co2 O4 C51 -117.5(3) . . . . ?
N3 Co2 O4 C51 -22.3(3) . . . . ?
O2 Co1 N1 C7 -159.4(2) . . . . ?
O1 Co1 N1 C7 -37.3(2) . . . . ?
N2 Co1 N1 C7 87.0(2) . . . . ?
O3 Co1 N1 C7 -8.8(6) . . . . ?
O2 Co1 N1 C23 78.9(3) . . . . ?
O1 Co1 N1 C23 -159.1(3) . . . . ?
N2 Co1 N1 C23 -34.8(3) . . . . ?
O3 Co1 N1 C23 -130.6(4) . . . . ?
O2 Co1 N1 C8 -42.7(2) . . . . ?
O1 Co1 N1 C8 79.3(2) . . . . ?
N2 Co1 N1 C8 -156.4(2) . . . . ?
O3 Co1 N1 C8 107.8(4) . . . . ?
O2 Co1 N2 C25 -51.1(3) . . . . ?
O1 Co1 N2 C25 127.6(3) . . . . ?
O3 Co1 N2 C25 -156.9(3) . . . . ?
N1 Co1 N2 C25 38.9(3) . . . . ?
O2 Co1 N2 C29 130.9(3) . . . . ?
O1 Co1 N2 C29 -50.4(3) . . . . ?
O3 Co1 N2 C29 25.2(3) . . . . ?
N1 Co1 N2 C29 -139.1(3) . . . . ?
O4 Co2 N3 C52 -147.9(3) . . . . ?
O3 Co2 N3 C52 91.4(3) . . . . ?
O1 Co2 N3 C52 125.1(6) . . . . ?
N4 Co2 N3 C52 -10.1(3) . . . . ?
O4 Co2 N3 C36 90.8(3) . . . . ?
O3 Co2 N3 C36 -29.9(3) . . . . ?
O1 Co2 N3 C36 3.8(8) . . . . ?
N4 Co2 N3 C36 -131.4(3) . . . . ?
O4 Co2 N3 C37 -25.3(3) . . . . ?
O3 Co2 N3 C37 -146.0(3) . . . . ?
O1 Co2 N3 C37 -112.3(6) . . . . ?
N4 Co2 N3 C37 112.5(3) . . . . ?
O4 Co2 N4 C58 -107.9(4) . . . . ?
O3 Co2 N4 C58 63.7(4) . . . . ?
O1 Co2 N4 C58 -14.9(4) . . . . ?
N3 Co2 N4 C58 157.3(3) . . . . ?
O4 Co2 N4 C54 86.9(4) . . . . ?
O3 Co2 N4 C54 -101.4(4) . . . . ?
O1 Co2 N4 C54 180.0(4) . . . . ?
N3 Co2 N4 C54 -7.8(4) . . . . ?
Co1 O1 C1 C2 -164.6(3) . . . . ?
Co2 O1 C1 C2 26.0(5) . . . . ?
Co1 O1 C1 C6 13.9(5) . . . . ?
Co2 O1 C1 C6 -155.5(3) . . . . ?
O1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C3 2.5(6) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
O1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
O1 C1 C6 C7 5.7(5) . . . . ?
C2 C1 C6 C7 -175.8(3) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C4 C5 C6 C7 173.9(3) . . . . ?
C23 N1 C7 C6 -169.7(3) . . . . ?
C8 N1 C7 C6 -49.6(4) . . . . ?
Co1 N1 C7 C6 63.7(3) . . . . ?
C1 C6 C7 N1 -50.2(5) . . . . ?
C5 C6 C7 N1 134.9(4) . . . . ?
C7 N1 C8 C9 -171.8(3) . . . . ?
C23 N1 C8 C9 -53.4(4) . . . . ?
Co1 N1 C8 C9 71.6(3) . . . . ?
N1 C8 C9 C10 128.2(4) . . . . ?
N1 C8 C9 C22 -52.6(5) . . . . ?
C22 C9 C10 C11 -1.3(6) . . . . ?
C8 C9 C10 C11 177.9(4) . . . . ?
C9 C10 C11 C16 4.1(6) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C14 -69.4(6) . . . . ?
C16 C11 C12 C14 108.3(6) . . . . ?
C10 C11 C12 C15 163.9(5) . . . . ?
C16 C11 C12 C15 -18.4(7) . . . . ?
C10 C11 C12 C13 47.7(6) . . . . ?
C16 C11 C12 C13 -134.6(5) . . . . ?
C10 C11 C16 C17 -2.8(6) . . . . ?
C12 C11 C16 C17 179.4(4) . . . . ?
C11 C16 C17 C22 -1.3(6) . . . . ?
C11 C16 C17 C18 177.4(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C22 C17 C18 C19 178.6(4) . . . . ?
C16 C17 C18 C20 -118.0(4) . . . . ?
C22 C17 C18 C20 60.8(5) . . . . ?
C16 C17 C18 C21 120.0(4) . . . . ?
C22 C17 C18 C21 -61.3(5) . . . . ?
Co1 O2 C22 C9 24.9(5) . . . . ?
Co1 O2 C22 C17 -155.9(3) . . . . ?
C10 C9 C22 O2 176.4(4) . . . . ?
C8 C9 C22 O2 -2.8(6) . . . . ?
C10 C9 C22 C17 -2.9(6) . . . . ?
C8 C9 C22 C17 177.9(3) . . . . ?
C16 C17 C22 O2 -175.1(4) . . . . ?
C18 C17 C22 O2 6.1(6) . . . . ?
C16 C17 C22 C9 4.1(6) . . . . ?
C18 C17 C22 C9 -174.7(3) . . . . ?
C7 N1 C23 C24 -129.7(3) . . . . ?
C8 N1 C23 C24 111.0(4) . . . . ?
Co1 N1 C23 C24 -7.2(4) . . . . ?
N1 C23 C24 C25 66.1(5) . . . . ?
C29 N2 C25 C26 -0.3(6) . . . . ?
Co1 N2 C25 C26 -178.3(3) . . . . ?
C29 N2 C25 C24 -179.3(3) . . . . ?
Co1 N2 C25 C24 2.7(5) . . . . ?
C23 C24 C25 N2 -66.1(5) . . . . ?
C23 C24 C25 C26 114.9(4) . . . . ?
N2 C25 C26 C27 -0.8(6) . . . . ?
C24 C25 C26 C27 178.2(4) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C25 N2 C29 C28 1.4(6) . . . . ?
Co1 N2 C29 C28 179.4(3) . . . . ?
C27 C28 C29 N2 -1.3(7) . . . . ?
Co2 O3 C30 C31 -151.4(3) . . . . ?
Co1 O3 C30 C31 16.2(6) . . . . ?
Co2 O3 C30 C35 30.1(5) . . . . ?
Co1 O3 C30 C35 -162.2(3) . . . . ?
O3 C30 C31 C32 -177.9(4) . . . . ?
C35 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C33 -2.0(7) . . . . ?
C31 C32 C33 C34 1.4(7) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C30 -2.0(7) . . . . ?
C33 C34 C35 C36 173.0(4) . . . . ?
O3 C30 C35 C34 179.8(4) . . . . ?
C31 C30 C35 C34 1.4(6) . . . . ?
O3 C30 C35 C36 5.0(6) . . . . ?
C31 C30 C35 C36 -173.5(4) . . . . ?
C52 N3 C36 C35 -60.4(4) . . . . ?
C37 N3 C36 C35 -178.8(3) . . . . ?
Co2 N3 C36 C35 65.5(4) . . . . ?
C34 C35 C36 N3 125.2(4) . . . . ?
C30 C35 C36 N3 -59.9(5) . . . . ?
C52 N3 C37 C38 -169.9(4) . . . . ?
C36 N3 C37 C38 -51.8(4) . . . . ?
Co2 N3 C37 C38 63.3(4) . . . . ?
N3 C37 C38 C51 -59.1(5) . . . . ?
N3 C37 C38 C39 125.9(4) . . . . ?
C51 C38 C39 C40 -0.9(6) . . . . ?
C37 C38 C39 C40 174.0(4) . . . . ?
C38 C39 C40 C45 1.2(6) . . . . ?
C38 C39 C40 C41 179.4(4) . . . . ?
C45 C40 C41 C44B -70.8(12) . . . . ?
C39 C40 C41 C44B 111.2(11) . . . . ?
C45 C40 C41 C44A 103.6(8) . . . . ?
C39 C40 C41 C44A -74.5(9) . . . . ?
C45 C40 C41 C42B 56.3(10) . . . . ?
C39 C40 C41 C42B -121.8(9) . . . . ?
C45 C40 C41 C42A -129.6(6) . . . . ?
C39 C40 C41 C42A 52.3(7) . . . . ?
C45 C40 C41 C43A -16.4(7) . . . . ?
C39 C40 C41 C43A 165.6(6) . . . . ?
C45 C40 C41 C43B 166.1(12) . . . . ?
C39 C40 C41 C43B -12.0(12) . . . . ?
C39 C40 C45 C46 -0.2(6) . . . . ?
C41 C40 C45 C46 -178.3(4) . . . . ?
C40 C45 C46 C51 -1.1(6) . . . . ?
C40 C45 C46 C47 179.2(4) . . . . ?
C45 C46 C47 C48 120.3(4) . . . . ?
C51 C46 C47 C48 -59.4(5) . . . . ?
C45 C46 C47 C49 -0.2(6) . . . . ?
C51 C46 C47 C49 -179.9(4) . . . . ?
C45 C46 C47 C50 -119.4(4) . . . . ?
C51 C46 C47 C50 60.9(5) . . . . ?
Co2 O4 C51 C38 36.9(5) . . . . ?
Co2 O4 C51 C46 -144.2(3) . . . . ?
C39 C38 C51 O4 178.5(4) . . . . ?
C37 C38 C51 O4 3.6(6) . . . . ?
C39 C38 C51 C46 -0.4(6) . . . . ?
C37 C38 C51 C46 -175.3(4) . . . . ?
C45 C46 C51 O4 -177.5(3) . . . . ?
C47 C46 C51 O4 2.2(6) . . . . ?
C45 C46 C51 C38 1.3(5) . . . . ?
C47 C46 C51 C38 -179.0(4) . . . . ?
C36 N3 C52 C53 169.2(4) . . . . ?
C37 N3 C52 C53 -73.0(5) . . . . ?
Co2 N3 C52 C53 48.9(4) . . . . ?
N3 C52 C53 C54 -79.2(5) . . . . ?
C58 N4 C54 C55 -0.3(7) . . . . ?
Co2 N4 C54 C55 164.3(3) . . . . ?
C58 N4 C54 C53 -179.2(4) . . . . ?
Co2 N4 C54 C53 -14.5(6) . . . . ?
C52 C53 C54 N4 58.8(6) . . . . ?
C52 C53 C54 C55 -120.0(5) . . . . ?
N4 C54 C55 C56 0.5(8) . . . . ?
C53 C54 C55 C56 179.3(5) . . . . ?
C54 C55 C56 C57 0.0(9) . . . . ?
C55 C56 C57 C58 -0.6(9) . . . . ?
C54 N4 C58 C57 -0.3(8) . . . . ?
Co2 N4 C58 C57 -166.8(5) . . . . ?
C56 C57 C58 N4 0.7(9) . . . . ?
O1S C1S C2S O2S 7.0(13) . . . . ?
