#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303491.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_4303491
loop_
_publ_author_name
'Gudrun Goretzki'
'E. Stephen Davies'
'Stephen P. Argent'
'John E. Warren'
'Alexander J. Blake'
'Neil R. Champness'
_publ_section_title
;
Building Multistate Redox-Active Architectures Using Metal-Complex
Functionalized Perylene Bis-imides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10264
_journal_page_last               10274
_journal_paper_doi               10.1021/ic901379d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C46 H36 Co2 N2 O4 S4, C7 H8, C3.5 H4'
_chemical_formula_sum            'C56.5 H48 Co2 N2 O4 S4'
_chemical_formula_weight         1065.07
_space_group_IT_number           2
_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
_cell_angle_alpha                95.1290(10)
_cell_angle_beta                 108.2140(10)
_cell_angle_gamma                108.3760(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2568(6)
_cell_length_b                   13.7187(6)
_cell_length_c                   14.9131(7)
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.32
_cell_volume                     2391.20(19)
_computing_cell_refinement       'Bruker SAINT v7.23A'
_computing_data_collection       'Bruker SMART apex2 v2.1-0'
_computing_data_reduction        'Bruker SAINT v7.23A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART ApexII CCD Diffractometer'
_diffrn_measurement_method       'thin slice ω scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_wavelength     0.69110
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27294
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         14145
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0538
_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)+(0.0797P)²+1.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                11253
_reflns_number_total             14145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901379d_si_002_3.cif
_cod_data_source_block           1xcobum
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_formula_sum        'C56.50 H48 Co2 N2 O4 S4'
_cod_database_code               4303491
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 0.95344(3) -0.19960(3) 0.73402(3) 0.03128(9) Uani 1 1 d . . .
Co2 Co 0.83627(3) 0.60474(2) 1.05598(2) 0.02775(9) Uani 1 1 d . . .
C1 C 0.80607(19) 0.05463(17) 0.71927(16) 0.0252(4) Uani 1 1 d . . .
C2 C 0.81510(19) 0.09723(17) 0.63841(17) 0.0269(4) Uani 1 1 d . . .
H2 H 0.8470 0.0691 0.5984 0.032 Uiso 1 1 calc R . .
C3 C 0.77885(18) 0.17859(17) 0.61586(16) 0.0250(4) Uani 1 1 d . . .
C4 C 0.70720(19) 0.31263(17) 0.65824(16) 0.0259(4) Uani 1 1 d . . .
C5 C 0.6669(2) 0.35811(18) 0.71880(17) 0.0288(4) Uani 1 1 d . . .
H5 H 0.6430 0.4150 0.7039 0.035 Uiso 1 1 calc R . .
C6 C 0.6610(2) 0.32091(17) 0.80190(17) 0.0280(4) Uani 1 1 d . . .
H6 H 0.6344 0.3542 0.8434 0.034 Uiso 1 1 calc R . .
C7 C 0.68198(18) 0.25342(16) 0.99373(16) 0.0245(4) Uani 1 1 d . B .
C8 C 0.65862(19) 0.20237(17) 1.06635(16) 0.0257(4) Uani 1 1 d . . .
H8 H 0.6509 0.2405 1.1187 0.031 Uiso 1 1 calc R . .
C9 C 0.64650(18) 0.09869(16) 1.06400(16) 0.0246(4) Uani 1 1 d . . .
C10 C 0.64925(19) -0.06415(17) 0.98599(16) 0.0253(4) Uani 1 1 d . . .
C11 C 0.6583(2) -0.12101(17) 0.90995(17) 0.0292(4) Uani 1 1 d . . .
H11 H 0.6427 -0.1942 0.9048 0.035 Uiso 1 1 calc R . .
C12 C 0.6904(2) -0.07095(17) 0.84029(18) 0.0298(4) Uani 1 1 d . . .
H12 H 0.6976 -0.1108 0.7887 0.036 Uiso 1 1 calc R . .
C13 C 0.71226(19) 0.03627(17) 0.84455(15) 0.0244(4) Uani 1 1 d . . .
C14 C 0.75167(18) 0.09087(16) 0.77482(15) 0.0230(4) Uani 1 1 d . . .
C15 C 0.72691(17) 0.18317(16) 0.75959(15) 0.0224(4) Uani 1 1 d . . .
C16 C 0.73750(18) 0.22495(16) 0.67788(15) 0.0234(4) Uani 1 1 d . . .
C17 C 0.69314(18) 0.23577(16) 0.82576(16) 0.0241(4) Uani 1 1 d . . .
C18 C 0.69054(18) 0.19744(16) 0.91430(15) 0.0231(4) Uani 1 1 d . . .
C19 C 0.68870(18) 0.09250(16) 0.91562(15) 0.0228(4) Uani 1 1 d . . .
C20 C 0.66236(18) 0.04236(16) 0.98879(15) 0.0235(4) Uani 1 1 d . . .
C21 C 0.7854(2) 0.21788(18) 0.52762(17) 0.0278(4) Uani 1 1 d . . .
O22 O 0.82413(17) 0.18188(15) 0.47407(13) 0.0369(4) Uani 1 1 d . . .
N23 N 0.74511(18) 0.29868(16) 0.50799(14) 0.0289(4) Uani 1 1 d . . .
C24 C 0.7124(2) 0.35288(19) 0.57054(16) 0.0289(4) Uani 1 1 d . . .
O25 O 0.68776(18) 0.42856(15) 0.55198(14) 0.0393(4) Uani 1 1 d . . .
C26 C 0.62295(19) 0.04879(17) 1.14286(16) 0.0267(4) Uani 1 1 d . . .
O27 O 0.61316(17) 0.09607(14) 1.21118(13) 0.0350(4) Uani 1 1 d . . .
N28 N 0.61595(17) -0.05507(15) 1.13834(14) 0.0269(4) Uani 1 1 d . . .
C29 C 0.62457(19) -0.11636(17) 1.06293(17) 0.0268(4) Uani 1 1 d . . .
O30 O 0.61432(16) -0.20752(13) 1.06283(13) 0.0321(4) Uani 1 1 d . . .
C31 C 0.8647(2) -0.02032(17) 0.74737(17) 0.0274(4) Uani 1 1 d . . .
S32 S 0.84554(5) -0.12353(5) 0.66151(4) 0.03188(13) Uani 1 1 d . . .
C33 C 0.9399(2) -0.00657(18) 0.83879(18) 0.0309(5) Uani 1 1 d . . .
H33 H 0.9517 0.0494 0.8879 0.037 Uiso 1 1 calc R . .
S34 S 1.01244(6) -0.08964(5) 0.86476(5) 0.03485(14) Uani 1 1 d . . .
C35 C 1.0451(3) -0.2928(2) 0.7811(3) 0.0477(7) Uani 1 1 d . . .
H35 H 1.0964 -0.2852 0.8488 0.057 Uiso 1 1 calc R . .
C36 C 1.0773(3) -0.2444(2) 0.7093(2) 0.0452(7) Uani 1 1 d . . .
H36 H 1.1555 -0.1965 0.7174 0.054 Uiso 1 1 calc R . .
C37 C 0.9804(3) -0.2759(2) 0.6246(2) 0.0486(7) Uani 1 1 d . . .
H37 H 0.9778 -0.2541 0.5620 0.058 Uiso 1 1 calc R . .
C38 C 0.8871(3) -0.3441(2) 0.6429(3) 0.0524(8) Uani 1 1 d . . .
H38 H 0.8072 -0.3789 0.5957 0.063 Uiso 1 1 calc R . .
C39 C 0.9275(3) -0.3539(2) 0.7399(3) 0.0532(8) Uani 1 1 d . . .
H39 H 0.8809 -0.3968 0.7736 0.064 Uiso 1 1 calc R . .
C41 C 0.70518(19) 0.36816(17) 1.01214(16) 0.0263(4) Uani 1 1 d . . .
S42 S 0.83658(5) 0.45260(4) 1.02002(5) 0.03001(13) Uani 1 1 d . B .
C43 C 0.6314(2) 0.41032(18) 1.03030(19) 0.0324(5) Uani 1 1 d D B .
H43 H 0.5586 0.3657 1.0272 0.039 Uiso 1 1 calc R A 1
S44 S 0.66999(7) 0.54341(5) 1.05860(9) 0.0328(3) Uani 0.928(5) 1 d PD B 1
S44' S 0.6516(12) 0.5403(9) 1.0091(16) 0.051(4) Uiso 0.072(5) 1 d PD B 2
C45 C 0.8594(3) 0.76095(19) 1.0776(2) 0.0427(6) Uani 1 1 d . B .
H45 H 0.7990 0.7909 1.0744 0.051 Uiso 1 1 calc R . .
C46 C 0.8913(3) 0.7339(2) 1.0001(2) 0.0442(6) Uani 1 1 d . B .
H46 H 0.8571 0.7410 0.9322 0.053 Uiso 1 1 calc R . .
C47 C 0.9792(3) 0.6946(2) 1.0345(3) 0.0484(7) Uani 1 1 d . B .
H47 H 1.0193 0.6697 0.9959 0.058 Uiso 1 1 calc R . .
C48 C 1.0002(3) 0.6972(2) 1.1333(3) 0.0524(8) Uani 1 1 d . B .
H48 H 1.0584 0.6743 1.1775 0.063 Uiso 1 1 calc R . .
C49 C 0.9263(3) 0.7374(2) 1.1598(2) 0.0508(8) Uani 1 1 d . B .
H49 H 0.9230 0.7487 1.2258 0.061 Uiso 1 1 calc R . .
C51 C 0.7361(2) 0.3307(2) 0.41434(17) 0.0334(5) Uani 1 1 d . . .
H51A H 0.6681 0.3504 0.3914 0.040 Uiso 1 1 calc R . .
H51B H 0.7253 0.2702 0.3662 0.040 Uiso 1 1 calc R . .
C52 C 0.8402(2) 0.4221(2) 0.42095(18) 0.0337(5) Uani 1 1 d . . .
H52A H 0.9080 0.4018 0.4413 0.040 Uiso 1 1 calc R . .
H52B H 0.8527 0.4822 0.4705 0.040 Uiso 1 1 calc R . .
C53 C 0.8264(3) 0.4557(2) 0.3241(2) 0.0417(6) Uani 1 1 d . . .
H53A H 0.8112 0.3947 0.2744 0.050 Uiso 1 1 calc R . .
H53B H 0.7597 0.4776 0.3050 0.050 Uiso 1 1 calc R . .
C54 C 0.9315(3) 0.5457(3) 0.3276(3) 0.0584(9) Uani 1 1 d . . .
H54A H 0.9393 0.6098 0.3683 0.088 Uiso 1 1 calc R . .
H54B H 0.9233 0.5571 0.2622 0.088 Uiso 1 1 calc R . .
H54C H 0.9994 0.5280 0.3546 0.088 Uiso 1 1 calc R . .
C61 C 0.5990(2) -0.10345(19) 1.21969(17) 0.0309(5) Uani 1 1 d . . .
H61A H 0.5683 -0.1809 1.1985 0.037 Uiso 1 1 calc R . .
H61B H 0.5422 -0.0829 1.2387 0.037 Uiso 1 1 calc R . .
C62 C 0.7091(2) -0.0703(2) 1.30659(18) 0.0368(5) Uani 1 1 d . . .
H62A H 0.6922 -0.1019 1.3598 0.044 Uiso 1 1 calc R . .
H62B H 0.7382 0.0069 1.3283 0.044 Uiso 1 1 calc R . .
C63 C 0.8022(2) -0.1016(3) 1.2879(2) 0.0489(7) Uani 1 1 d . . .
H63A H 0.8289 -0.0614 1.2425 0.059 Uiso 1 1 calc R . .
H63B H 0.7710 -0.1772 1.2576 0.059 Uiso 1 1 calc R . .
C64 C 0.9023(3) -0.0803(4) 1.3814(3) 0.0744(13) Uani 1 1 d . . .
H64A H 0.9349 -0.0050 1.4103 0.112 Uiso 1 1 calc R . .
H64B H 0.9606 -0.1020 1.3677 0.112 Uiso 1 1 calc R . .
H64C H 0.8760 -0.1200 1.4264 0.112 Uiso 1 1 calc R . .
C71 C 0.4383(4) 0.4597(3) 0.6797(4) 0.0739(10) Uani 1 1 d DU . .
C72 C 0.4757(4) 0.5117(4) 0.6156(3) 0.0729(10) Uani 1 1 d DU . .
H72 H 0.4364 0.4849 0.5482 0.087 Uiso 1 1 calc R . .
C73 C 0.5730(4) 0.6053(4) 0.6494(3) 0.0737(10) Uani 1 1 d DU . .
H73 H 0.5973 0.6421 0.6044 0.088 Uiso 1 1 calc R . .
C74 C 0.6308(4) 0.6423(3) 0.7434(3) 0.0697(10) Uani 1 1 d DU . .
H74 H 0.6963 0.7051 0.7653 0.084 Uiso 1 1 calc R . .
C75 C 0.5958(4) 0.5897(3) 0.8092(3) 0.0723(10) Uani 1 1 d DU . .
H75 H 0.6384 0.6155 0.8763 0.087 Uiso 1 1 calc R . .
C76 C 0.4978(4) 0.4983(3) 0.7778(3) 0.0656(9) Uani 1 1 d DU . .
H76 H 0.4725 0.4633 0.8232 0.079 Uiso 1 1 calc R . .
C77 C 0.3386(5) 0.3582(4) 0.6428(6) 0.131(3) Uani 1 1 d DU . .
H77A H 0.2683 0.3722 0.6155 0.197 Uiso 1 1 calc R . .
H77B H 0.3346 0.3219 0.6960 0.197 Uiso 1 1 calc R . .
H77C H 0.3475 0.3139 0.5927 0.197 Uiso 1 1 calc R . .
C81 C 0.5080(5) -0.0458(6) 0.5242(4) 0.0546(14) Uani 0.50 1 d PDU C -1
C82 C 0.5324(11) -0.0277(11) 0.4434(9) 0.061(2) Uani 0.50 1 d PDU C -1
H82 H 0.5610 -0.0722 0.4145 0.073 Uiso 0.50 1 calc PR C -1
C83 C 0.5151(6) 0.0577(7) 0.4030(5) 0.0650(18) Uani 0.50 1 d PDU C -1
H83 H 0.5330 0.0713 0.3474 0.078 Uiso 0.50 1 calc PR C -1
C84 C 0.472(2) 0.1207(14) 0.4442(12) 0.067(3) Uani 0.50 1 d PDU C -1
H84 H 0.4601 0.1777 0.4165 0.081 Uiso 0.50 1 calc PR C -1
C85 C 0.4474(7) 0.1025(7) 0.5243(6) 0.0678(18) Uani 0.50 1 d PDU C -1
H85 H 0.4180 0.1466 0.5527 0.081 Uiso 0.50 1 calc PR C -1
C86 C 0.4654(12) 0.0177(10) 0.5651(10) 0.061(2) Uani 0.50 1 d PDU C -1
H86 H 0.4480 0.0046 0.6210 0.073 Uiso 0.50 1 calc PR C -1
C87 C 0.5272(19) -0.1342(15) 0.5695(13) 0.070(3) Uani 0.50 1 d PDU C -1
H87A H 0.5205 -0.1904 0.5201 0.105 Uiso 0.50 1 calc PR C -1
H87B H 0.4701 -0.1613 0.5988 0.105 Uiso 0.50 1 calc PR C -1
H87C H 0.6036 -0.1091 0.6193 0.105 Uiso 0.50 1 calc PR C -1
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'
S S 0.1246 0.1234 '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
C37 Co1 C36 40.14(13) . . ?
C37 Co1 C39 67.70(14) . . ?
C36 Co1 C39 67.80(13) . . ?
C37 Co1 C35 67.68(13) . . ?
C36 Co1 C35 40.43(13) . . ?
C39 Co1 C35 40.28(13) . . ?
C37 Co1 C38 40.42(14) . . ?
C36 Co1 C38 67.84(13) . . ?
C39 Co1 C38 40.27(15) . . ?
C35 Co1 C38 67.80(14) . . ?
C37 Co1 S34 151.83(10) . . ?
C36 Co1 S34 113.80(10) . . ?
C39 Co1 S34 118.41(12) . . ?
C35 Co1 S34 98.70(10) . . ?
C38 Co1 S34 157.94(12) . . ?
C37 Co1 S32 103.19(10) . . ?
C36 Co1 S32 134.67(10) . . ?
C39 Co1 S32 132.74(11) . . ?
C35 Co1 S32 169.62(10) . . ?
C38 Co1 S32 102.13(10) . . ?
S34 Co1 S32 91.66(3) . . ?
C48 Co2 C49 40.47(15) . . ?
C48 Co2 C45 67.60(13) . . ?
C49 Co2 C45 40.27(14) . . ?
C48 Co2 C47 40.44(15) . . ?
C49 Co2 C47 68.17(14) . . ?
C45 Co2 C47 67.75(12) . . ?
C48 Co2 C46 67.59(13) . . ?
C49 Co2 C46 67.79(13) . . ?
C45 Co2 C46 40.16(12) . . ?
C47 Co2 C46 40.24(13) . . ?
C48 Co2 S42 106.17(10) . . ?
C49 Co2 S42 139.83(11) . . ?
C45 Co2 S42 168.44(9) . . ?
C47 Co2 S42 101.08(9) . . ?
C46 Co2 S42 128.98(9) . . ?
C48 Co2 S44 145.08(12) . . ?
C49 Co2 S44 108.52(11) . . ?
C45 Co2 S44 98.82(9) . . ?
C47 Co2 S44 163.29(10) . . ?
C46 Co2 S44 123.05(10) . . ?
S42 Co2 S44 91.62(3) . . ?
C48 Co2 S44' 160.2(5) . . ?
C49 Co2 S44' 119.9(5) . . ?
C45 Co2 S44' 98.5(3) . . ?
C47 Co2 S44' 148.8(5) . . ?
C46 Co2 S44' 111.5(4) . . ?
S42 Co2 S44' 89.8(3) . . ?
S44 Co2 S44' 18.6(5) . . ?
C14 C1 C2 119.42(19) . . ?
C14 C1 C31 122.6(2) . . ?
C2 C1 C31 117.69(19) . . ?
C3 C2 C1 121.6(2) . . ?
C2 C3 C16 119.6(2) . . ?
C2 C3 C21 119.8(2) . . ?
C16 C3 C21 120.64(19) . . ?
C5 C4 C16 119.8(2) . . ?
C5 C4 C24 119.5(2) . . ?
C16 C4 C24 120.6(2) . . ?
C4 C5 C6 120.4(2) . . ?
C5 C6 C17 121.8(2) . . ?
C8 C7 C18 119.85(19) . . ?
C8 C7 C41 115.29(19) . . ?
C18 C7 C41 124.68(19) . . ?
C9 C8 C7 121.9(2) . . ?
C8 C9 C20 119.6(2) . . ?
C8 C9 C26 119.8(2) . . ?
C20 C9 C26 120.51(19) . . ?
C11 C10 C20 119.9(2) . . ?
C11 C10 C29 119.1(2) . . ?
C20 C10 C29 121.00(19) . . ?
C10 C11 C12 119.9(2) . . ?
C11 C12 C13 121.7(2) . . ?
C12 C13 C19 118.6(2) . . ?
C12 C13 C14 122.22(19) . . ?
C19 C13 C14 119.09(19) . . ?
C1 C14 C15 118.86(19) . . ?
C1 C14 C13 124.12(19) . . ?
C15 C14 C13 116.93(18) . . ?
C16 C15 C14 119.46(19) . . ?
C16 C15 C17 119.13(19) . . ?
C14 C15 C17 121.40(19) . . ?
C4 C16 C3 119.69(19) . . ?
C4 C16 C15 120.49(19) . . ?
C3 C16 C15 119.82(19) . . ?
C6 C17 C15 118.14(19) . . ?
C6 C17 C18 122.56(19) . . ?
C15 C17 C18 119.28(18) . . ?
C7 C18 C19 118.53(19) . . ?
C7 C18 C17 124.69(19) . . ?
C19 C18 C17 116.63(18) . . ?
C20 C19 C13 118.55(19) . . ?
C20 C19 C18 119.77(19) . . ?
C13 C19 C18 121.68(19) . . ?
C10 C20 C9 119.67(19) . . ?
C10 C20 C19 120.56(19) . . ?
C9 C20 C19 119.76(19) . . ?
O22 C21 N23 120.8(2) . . ?
O22 C21 C3 122.3(2) . . ?
N23 C21 C3 116.81(19) . . ?
C21 N23 C24 124.65(19) . . ?
C21 N23 C51 118.44(19) . . ?
C24 N23 C51 116.90(19) . . ?
O25 C24 N23 120.7(2) . . ?
O25 C24 C4 122.2(2) . . ?
N23 C24 C4 117.1(2) . . ?
O27 C26 N28 120.4(2) . . ?
O27 C26 C9 122.5(2) . . ?
N28 C26 C9 117.09(19) . . ?
C26 N28 C29 124.80(19) . . ?
C26 N28 C61 117.35(19) . . ?
C29 N28 C61 117.84(19) . . ?
O30 C29 N28 120.9(2) . . ?
O30 C29 C10 122.3(2) . . ?
N28 C29 C10 116.77(19) . . ?
C33 C31 C1 122.2(2) . . ?
C33 C31 S32 117.99(17) . . ?
C1 C31 S32 119.68(17) . . ?
C31 S32 Co1 105.32(8) . . ?
C31 C33 S34 120.19(18) . . ?
C33 S34 Co1 104.83(9) . . ?
C39 C35 C36 107.7(3) . . ?
C39 C35 Co1 69.71(16) . . ?
C36 C35 Co1 69.51(16) . . ?
C37 C36 C35 108.0(3) . . ?
C37 C36 Co1 69.90(16) . . ?
C35 C36 Co1 70.06(15) . . ?
C36 C37 C38 108.5(3) . . ?
C36 C37 Co1 69.96(17) . . ?
C38 C37 Co1 70.16(18) . . ?
C39 C38 C37 107.4(3) . . ?
C39 C38 Co1 69.65(18) . . ?
C37 C38 Co1 69.42(17) . . ?
C35 C39 C38 108.4(3) . . ?
C35 C39 Co1 70.01(16) . . ?
C38 C39 Co1 70.08(17) . . ?
C43 C41 C7 123.5(2) . . ?
C43 C41 S42 118.16(17) . . ?
C7 C41 S42 118.17(16) . . ?
C41 S42 Co2 105.32(8) . . ?
C41 C43 S44 119.88(18) . . ?
C41 C43 S44' 115.2(5) . . ?
S44 C43 S44' 22.7(7) . . ?
C43 S44 Co2 105.01(9) . . ?
C43 S44' Co2 99.7(6) . . ?
C49 C45 C46 108.0(3) . . ?
C49 C45 Co2 69.05(16) . . ?
C46 C45 Co2 69.94(16) . . ?
C45 C46 C47 108.3(3) . . ?
C45 C46 Co2 69.89(15) . . ?
C47 C46 Co2 69.86(16) . . ?
C48 C47 C46 107.1(3) . . ?
C48 C47 Co2 68.88(17) . . ?
C46 C47 Co2 69.90(16) . . ?
C49 C48 C47 108.8(3) . . ?
C49 C48 Co2 69.85(17) . . ?
C47 C48 Co2 70.68(17) . . ?
C48 C49 C45 107.8(3) . . ?
C48 C49 Co2 69.67(18) . . ?
C45 C49 Co2 70.68(16) . . ?
N23 C51 C52 112.7(2) . . ?
C51 C52 C53 111.3(2) . . ?
C54 C53 C52 112.6(3) . . ?
N28 C61 C62 112.1(2) . . ?
C61 C62 C63 114.4(2) . . ?
C62 C63 C64 110.9(3) . . ?
C72 C71 C76 119.4(4) . . ?
C72 C71 C77 119.3(5) . . ?
C76 C71 C77 121.1(5) . . ?
C71 C72 C73 120.0(4) . . ?
C74 C73 C72 120.7(4) . . ?
C73 C74 C75 120.0(4) . . ?
C74 C75 C76 120.4(4) . . ?
C71 C76 C75 119.3(4) . . ?
C82 C81 C86 120.1(10) . . ?
C82 C81 C87 120.9(9) . . ?
C86 C81 C87 119.0(9) . . ?
C81 C82 C83 119.6(10) . . ?
C84 C83 C82 119.9(10) . . ?
C85 C84 C83 120.6(12) . . ?
C84 C85 C86 119.6(10) . . ?
C81 C86 C85 120.2(10) . . ?
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 C37 2.045(3) . ?
Co1 C36 2.045(3) . ?
Co1 C39 2.049(3) . ?
Co1 C35 2.053(3) . ?
Co1 C38 2.054(3) . ?
Co1 S34 2.1133(8) . ?
Co1 S32 2.1167(7) . ?
Co2 C48 2.023(3) . ?
Co2 C49 2.026(3) . ?
Co2 C45 2.047(3) . ?
Co2 C47 2.047(3) . ?
Co2 C46 2.048(3) . ?
Co2 S42 2.1096(6) . ?
Co2 S44 2.1116(7) . ?
Co2 S44' 2.172(14) . ?
C1 C14 1.407(3) . ?
C1 C2 1.408(3) . ?
C1 C31 1.488(3) . ?
C2 C3 1.376(3) . ?
C3 C16 1.411(3) . ?
C3 C21 1.483(3) . ?
C4 C5 1.379(3) . ?
C4 C16 1.410(3) . ?
C4 C24 1.477(3) . ?
C5 C6 1.397(3) . ?
C6 C17 1.402(3) . ?
C7 C8 1.403(3) . ?
C7 C18 1.408(3) . ?
C7 C41 1.487(3) . ?
C8 C9 1.376(3) . ?
C9 C20 1.412(3) . ?
C9 C26 1.479(3) . ?
C10 C11 1.376(3) . ?
C10 C20 1.411(3) . ?
C10 C29 1.473(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.398(3) . ?
C13 C19 1.424(3) . ?
C13 C14 1.465(3) . ?
C14 C15 1.425(3) . ?
C15 C16 1.419(3) . ?
C15 C17 1.431(3) . ?
C17 C18 1.471(3) . ?
C18 C19 1.434(3) . ?
C19 C20 1.417(3) . ?
C21 O22 1.221(3) . ?
C21 N23 1.390(3) . ?
N23 C24 1.394(3) . ?
N23 C51 1.482(3) . ?
C24 O25 1.213(3) . ?
C26 O27 1.222(3) . ?
C26 N28 1.392(3) . ?
N28 C29 1.399(3) . ?
N28 C61 1.478(3) . ?
C29 O30 1.215(3) . ?
C31 C33 1.369(3) . ?
C31 S32 1.719(2) . ?
C33 S34 1.707(2) . ?
C35 C39 1.412(5) . ?
C35 C36 1.416(4) . ?
C36 C37 1.404(5) . ?
C37 C38 1.416(5) . ?
C38 C39 1.412(5) . ?
C41 C43 1.363(3) . ?
C41 S42 1.722(2) . ?
C43 S44 1.706(2) . ?
C43 S44' 1.790(12) . ?
C45 C49 1.402(5) . ?
C45 C46 1.406(4) . ?
C46 C47 1.409(5) . ?
C47 C48 1.407(5) . ?
C48 C49 1.401(5) . ?
C51 C52 1.513(4) . ?
C52 C53 1.528(3) . ?
C53 C54 1.526(5) . ?
C61 C62 1.520(4) . ?
C62 C63 1.521(4) . ?
C63 C64 1.522(5) . ?
C71 C72 1.366(6) . ?
C71 C76 1.384(6) . ?
C71 C77 1.497(6) . ?
C72 C73 1.414(6) . ?
C73 C74 1.330(6) . ?
C74 C75 1.377(6) . ?
C75 C76 1.402(6) . ?
C81 C82 1.367(12) . ?
C81 C86 1.370(12) . ?
C81 C87 1.492(13) . ?
C82 C83 1.413(13) . ?
C83 C84 1.370(12) . ?
C84 C85 1.359(12) . ?
C85 C86 1.412(13) . ?
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
C14 C1 C2 C3 4.4(3) . . . . ?
C31 C1 C2 C3 -170.0(2) . . . . ?
C1 C2 C3 C16 3.7(3) . . . . ?
C1 C2 C3 C21 -177.3(2) . . . . ?
C16 C4 C5 C6 3.0(4) . . . . ?
C24 C4 C5 C6 179.8(2) . . . . ?
C4 C5 C6 C17 -1.3(4) . . . . ?
C18 C7 C8 C9 1.7(3) . . . . ?
C41 C7 C8 C9 -173.6(2) . . . . ?
C7 C8 C9 C20 2.6(3) . . . . ?
C7 C8 C9 C26 179.4(2) . . . . ?
C20 C10 C11 C12 5.7(4) . . . . ?
C29 C10 C11 C12 -175.0(2) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C19 -7.1(4) . . . . ?
C11 C12 C13 C14 176.8(2) . . . . ?
C2 C1 C14 C15 -12.1(3) . . . . ?
C31 C1 C14 C15 162.1(2) . . . . ?
C2 C1 C14 C13 164.3(2) . . . . ?
C31 C1 C14 C13 -21.6(3) . . . . ?
C12 C13 C14 C1 -21.7(3) . . . . ?
C19 C13 C14 C1 162.2(2) . . . . ?
C12 C13 C14 C15 154.7(2) . . . . ?
C19 C13 C14 C15 -21.4(3) . . . . ?
C1 C14 C15 C16 11.8(3) . . . . ?
C13 C14 C15 C16 -164.87(19) . . . . ?
C1 C14 C15 C17 -167.3(2) . . . . ?
C13 C14 C15 C17 16.1(3) . . . . ?
C5 C4 C16 C3 -179.9(2) . . . . ?
C24 C4 C16 C3 3.3(3) . . . . ?
C5 C4 C16 C15 -0.1(3) . . . . ?
C24 C4 C16 C15 -176.8(2) . . . . ?
C2 C3 C16 C4 175.9(2) . . . . ?
C21 C3 C16 C4 -3.0(3) . . . . ?
C2 C3 C16 C15 -3.9(3) . . . . ?
C21 C3 C16 C15 177.08(19) . . . . ?
C14 C15 C16 C4 176.3(2) . . . . ?
C17 C15 C16 C4 -4.6(3) . . . . ?
C14 C15 C16 C3 -3.8(3) . . . . ?
C17 C15 C16 C3 175.3(2) . . . . ?
C5 C6 C17 C15 -3.4(3) . . . . ?
C5 C6 C17 C18 178.2(2) . . . . ?
C16 C15 C17 C6 6.2(3) . . . . ?
C14 C15 C17 C6 -174.7(2) . . . . ?
C16 C15 C17 C18 -175.36(19) . . . . ?
C14 C15 C17 C18 3.7(3) . . . . ?
C8 C7 C18 C19 -7.4(3) . . . . ?
C41 C7 C18 C19 167.4(2) . . . . ?
C8 C7 C18 C17 168.0(2) . . . . ?
C41 C7 C18 C17 -17.2(3) . . . . ?
C6 C17 C18 C7 -15.3(3) . . . . ?
C15 C17 C18 C7 166.3(2) . . . . ?
C6 C17 C18 C19 160.2(2) . . . . ?
C15 C17 C18 C19 -18.2(3) . . . . ?
C12 C13 C19 C20 10.3(3) . . . . ?
C14 C13 C19 C20 -173.41(19) . . . . ?
C12 C13 C19 C18 -169.4(2) . . . . ?
C14 C13 C19 C18 6.9(3) . . . . ?
C7 C18 C19 C20 8.9(3) . . . . ?
C17 C18 C19 C20 -166.85(19) . . . . ?
C7 C18 C19 C13 -171.4(2) . . . . ?
C17 C18 C19 C13 12.8(3) . . . . ?
C11 C10 C20 C9 176.3(2) . . . . ?
C29 C10 C20 C9 -2.9(3) . . . . ?
C11 C10 C20 C19 -2.2(3) . . . . ?
C29 C10 C20 C19 178.5(2) . . . . ?
C8 C9 C20 C10 -179.6(2) . . . . ?
C26 C9 C20 C10 3.6(3) . . . . ?
C8 C9 C20 C19 -1.0(3) . . . . ?
C26 C9 C20 C19 -177.85(19) . . . . ?
C13 C19 C20 C10 -5.9(3) . . . . ?
C18 C19 C20 C10 173.8(2) . . . . ?
C13 C19 C20 C9 175.6(2) . . . . ?
C18 C19 C20 C9 -4.7(3) . . . . ?
C2 C3 C21 O22 -1.4(4) . . . . ?
C16 C3 C21 O22 177.6(2) . . . . ?
C2 C3 C21 N23 178.7(2) . . . . ?
C16 C3 C21 N23 -2.4(3) . . . . ?
O22 C21 N23 C24 -171.9(2) . . . . ?
C3 C21 N23 C24 8.1(3) . . . . ?
O22 C21 N23 C51 7.9(3) . . . . ?
C3 C21 N23 C51 -172.2(2) . . . . ?
C21 N23 C24 O25 173.4(2) . . . . ?
C51 N23 C24 O25 -6.4(3) . . . . ?
C21 N23 C24 C4 -7.8(3) . . . . ?
C51 N23 C24 C4 172.4(2) . . . . ?
C5 C4 C24 O25 3.8(4) . . . . ?
C16 C4 C24 O25 -179.4(2) . . . . ?
C5 C4 C24 N23 -174.9(2) . . . . ?
C16 C4 C24 N23 1.8(3) . . . . ?
C8 C9 C26 O27 0.3(3) . . . . ?
C20 C9 C26 O27 177.1(2) . . . . ?
C8 C9 C26 N28 -177.6(2) . . . . ?
C20 C9 C26 N28 -0.8(3) . . . . ?
O27 C26 N28 C29 179.2(2) . . . . ?
C9 C26 N28 C29 -2.9(3) . . . . ?
O27 C26 N28 C61 -1.3(3) . . . . ?
C9 C26 N28 C61 176.60(19) . . . . ?
C26 N28 C29 O30 -177.9(2) . . . . ?
C61 N28 C29 O30 2.6(3) . . . . ?
C26 N28 C29 C10 3.6(3) . . . . ?
C61 N28 C29 C10 -175.96(19) . . . . ?
C11 C10 C29 O30 1.7(4) . . . . ?
C20 C10 C29 O30 -179.1(2) . . . . ?
C11 C10 C29 N28 -179.8(2) . . . . ?
C20 C10 C29 N28 -0.5(3) . . . . ?
C14 C1 C31 C33 -48.0(3) . . . . ?
C2 C1 C31 C33 126.3(2) . . . . ?
C14 C1 C31 S32 136.3(2) . . . . ?
C2 C1 C31 S32 -49.5(3) . . . . ?
C33 C31 S32 Co1 0.4(2) . . . . ?
C1 C31 S32 Co1 176.27(16) . . . . ?
C37 Co1 S32 C31 -156.74(13) . . . . ?
C36 Co1 S32 C31 -127.48(15) . . . . ?
C39 Co1 S32 C31 131.57(16) . . . . ?
C35 Co1 S32 C31 175.5(5) . . . . ?
C38 Co1 S32 C31 161.80(14) . . . . ?
S34 Co1 S32 C31 -0.87(9) . . . . ?
C1 C31 C33 S34 -175.21(17) . . . . ?
S32 C31 C33 S34 0.6(3) . . . . ?
C31 C33 S34 Co1 -1.2(2) . . . . ?
C37 Co1 S34 C33 123.6(2) . . . . ?
C36 Co1 S34 C33 142.49(13) . . . . ?
C39 Co1 S34 C33 -140.86(14) . . . . ?
C35 Co1 S34 C33 -178.23(13) . . . . ?
C38 Co1 S34 C33 -128.0(3) . . . . ?
S32 Co1 S34 C33 1.10(9) . . . . ?
C37 Co1 C35 C39 -81.4(2) . . . . ?
C36 Co1 C35 C39 -118.9(3) . . . . ?
C38 Co1 C35 C39 -37.5(2) . . . . ?
S34 Co1 C35 C39 124.3(2) . . . . ?
S32 Co1 C35 C39 -52.0(6) . . . . ?
C37 Co1 C35 C36 37.6(2) . . . . ?
C39 Co1 C35 C36 118.9(3) . . . . ?
C38 Co1 C35 C36 81.4(2) . . . . ?
S34 Co1 C35 C36 -116.73(18) . . . . ?
S32 Co1 C35 C36 67.0(6) . . . . ?
C39 C35 C36 C37 -0.3(3) . . . . ?
Co1 C35 C36 C37 -59.82(19) . . . . ?
C39 C35 C36 Co1 59.5(2) . . . . ?
C39 Co1 C36 C37 81.3(2) . . . . ?
C35 Co1 C36 C37 118.9(3) . . . . ?
C38 Co1 C36 C37 37.6(2) . . . . ?
S34 Co1 C36 C37 -166.31(17) . . . . ?
S32 Co1 C36 C37 -47.6(2) . . . . ?
C37 Co1 C36 C35 -118.9(3) . . . . ?
C39 Co1 C36 C35 -37.7(2) . . . . ?
C38 Co1 C36 C35 -81.3(2) . . . . ?
S34 Co1 C36 C35 74.8(2) . . . . ?
S32 Co1 C36 C35 -166.52(16) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
Co1 C36 C37 C38 -59.82(19) . . . . ?
C35 C36 C37 Co1 59.92(19) . . . . ?
C39 Co1 C37 C36 -81.5(2) . . . . ?
C35 Co1 C37 C36 -37.85(19) . . . . ?
C38 Co1 C37 C36 -119.3(3) . . . . ?
S34 Co1 C37 C36 27.3(3) . . . . ?
S32 Co1 C37 C36 147.36(17) . . . . ?
C36 Co1 C37 C38 119.3(3) . . . . ?
C39 Co1 C37 C38 37.8(2) . . . . ?
C35 Co1 C37 C38 81.5(2) . . . . ?
S34 Co1 C37 C38 146.65(19) . . . . ?
S32 Co1 C37 C38 -93.30(19) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
Co1 C37 C38 C39 -59.5(2) . . . . ?
C36 C37 C38 Co1 59.7(2) . . . . ?
C37 Co1 C38 C39 118.7(3) . . . . ?
C36 Co1 C38 C39 81.4(2) . . . . ?
C35 Co1 C38 C39 37.53(19) . . . . ?
S34 Co1 C38 C39 -17.6(4) . . . . ?
S32 Co1 C38 C39 -145.11(17) . . . . ?
C36 Co1 C38 C37 -37.36(19) . . . . ?
C39 Co1 C38 C37 -118.7(3) . . . . ?
C35 Co1 C38 C37 -81.2(2) . . . . ?
S34 Co1 C38 C37 -136.3(2) . . . . ?
S32 Co1 C38 C37 96.18(18) . . . . ?
C36 C35 C39 C38 0.4(3) . . . . ?
Co1 C35 C39 C38 59.8(2) . . . . ?
C36 C35 C39 Co1 -59.4(2) . . . . ?
C37 C38 C39 C35 -0.4(3) . . . . ?
Co1 C38 C39 C35 -59.8(2) . . . . ?
C37 C38 C39 Co1 59.38(19) . . . . ?
C37 Co1 C39 C35 81.3(2) . . . . ?
C36 Co1 C39 C35 37.8(2) . . . . ?
C38 Co1 C39 C35 119.3(3) . . . . ?
S34 Co1 C39 C35 -68.1(2) . . . . ?
S32 Co1 C39 C35 168.85(16) . . . . ?
C37 Co1 C39 C38 -37.9(2) . . . . ?
C36 Co1 C39 C38 -81.5(2) . . . . ?
C35 Co1 C39 C38 -119.3(3) . . . . ?
S34 Co1 C39 C38 172.59(16) . . . . ?
S32 Co1 C39 C38 49.6(2) . . . . ?
C8 C7 C41 C43 -56.3(3) . . . . ?
C18 C7 C41 C43 128.7(3) . . . . ?
C8 C7 C41 S42 118.6(2) . . . . ?
C18 C7 C41 S42 -56.4(3) . . . . ?
C43 C41 S42 Co2 -0.9(2) . . . . ?
C7 C41 S42 Co2 -176.09(15) . . . . ?
C48 Co2 S42 C41 150.25(14) . . . . ?
C49 Co2 S42 C41 122.42(17) . . . . ?
C45 Co2 S42 C41 -153.9(5) . . . . ?
C47 Co2 S42 C41 -168.40(14) . . . . ?
C46 Co2 S42 C41 -135.76(14) . . . . ?
S44 Co2 S42 C41 0.68(9) . . . . ?
S44' Co2 S42 C41 -17.8(6) . . . . ?
C7 C41 C43 S44 175.57(19) . . . . ?
S42 C41 C43 S44 0.7(3) . . . . ?
C7 C41 C43 S44' -159.3(7) . . . . ?
S42 C41 C43 S44' 25.8(8) . . . . ?
C41 C43 S44 Co2 -0.1(2) . . . . ?
S44' C43 S44 Co2 -84.3(11) . . . . ?
C48 Co2 S44 C43 -122.22(19) . . . . ?
C49 Co2 S44 C43 -145.05(15) . . . . ?
C45 Co2 S44 C43 174.62(14) . . . . ?
C47 Co2 S44 C43 139.3(4) . . . . ?
C46 Co2 S44 C43 139.88(15) . . . . ?
S42 Co2 S44 C43 -0.40(11) . . . . ?
S44' Co2 S44 C43 84.1(10) . . . . ?
C41 C43 S44' Co2 -36.2(10) . . . . ?
S44 C43 S44' Co2 71.4(10) . . . . ?
C48 Co2 S44' C43 -116.7(8) . . . . ?
C49 Co2 S44' C43 -124.1(6) . . . . ?
C45 Co2 S44' C43 -160.6(7) . . . . ?
C47 Co2 S44' C43 138.8(4) . . . . ?
C46 Co2 S44' C43 159.9(6) . . . . ?
S42 Co2 S44' C43 27.4(8) . . . . ?
S44 Co2 S44' C43 -68.3(10) . . . . ?
C48 Co2 C45 C49 -38.2(2) . . . . ?
C47 Co2 C45 C49 -82.0(2) . . . . ?
C46 Co2 C45 C49 -119.5(3) . . . . ?
S42 Co2 C45 C49 -97.4(5) . . . . ?
S44 Co2 C45 C49 108.31(19) . . . . ?
S44' Co2 C45 C49 127.1(6) . . . . ?
C48 Co2 C45 C46 81.3(2) . . . . ?
C49 Co2 C45 C46 119.5(3) . . . . ?
C47 Co2 C45 C46 37.4(2) . . . . ?
S42 Co2 C45 C46 22.1(6) . . . . ?
S44 Co2 C45 C46 -132.21(17) . . . . ?
S44' Co2 C45 C46 -113.4(6) . . . . ?
C49 C45 C46 C47 -0.7(3) . . . . ?
Co2 C45 C46 C47 -59.5(2) . . . . ?
C49 C45 C46 Co2 58.74(19) . . . . ?
C48 Co2 C46 C45 -81.3(2) . . . . ?
C49 Co2 C46 C45 -37.4(2) . . . . ?
C47 Co2 C46 C45 -119.4(3) . . . . ?
S42 Co2 C46 C45 -174.44(15) . . . . ?
S44 Co2 C46 C45 60.8(2) . . . . ?
S44' Co2 C46 C45 77.3(6) . . . . ?
C48 Co2 C46 C47 38.1(2) . . . . ?
C49 Co2 C46 C47 82.0(2) . . . . ?
C45 Co2 C46 C47 119.4(3) . . . . ?
S42 Co2 C46 C47 -55.0(2) . . . . ?
S44 Co2 C46 C47 -179.75(17) . . . . ?
S44' Co2 C46 C47 -163.3(6) . . . . ?
C45 C46 C47 C48 0.4(3) . . . . ?
Co2 C46 C47 C48 -59.1(2) . . . . ?
C45 C46 C47 Co2 59.5(2) . . . . ?
C49 Co2 C47 C48 37.5(2) . . . . ?
C45 Co2 C47 C48 81.1(2) . . . . ?
C46 Co2 C47 C48 118.5(3) . . . . ?
S42 Co2 C47 C48 -101.99(18) . . . . ?
S44 Co2 C47 C48 119.2(4) . . . . ?
S44' Co2 C47 C48 149.6(8) . . . . ?
C48 Co2 C47 C46 -118.5(3) . . . . ?
C49 Co2 C47 C46 -81.0(2) . . . . ?
C45 Co2 C47 C46 -37.37(19) . . . . ?
S42 Co2 C47 C46 139.53(18) . . . . ?
S44 Co2 C47 C46 0.7(5) . . . . ?
S44' Co2 C47 C46 31.1(9) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
Co2 C47 C48 C49 -59.7(2) . . . . ?
C46 C47 C48 Co2 59.7(2) . . . . ?
C45 Co2 C48 C49 37.97(19) . . . . ?
C47 Co2 C48 C49 119.5(3) . . . . ?
C46 Co2 C48 C49 81.6(2) . . . . ?
S42 Co2 C48 C49 -152.35(17) . . . . ?
S44 Co2 C48 C49 -34.5(3) . . . . ?
S44' Co2 C48 C49 -10.0(13) . . . . ?
C49 Co2 C48 C47 -119.5(3) . . . . ?
C45 Co2 C48 C47 -81.50(19) . . . . ?
C46 Co2 C48 C47 -37.90(18) . . . . ?
S42 Co2 C48 C47 88.18(17) . . . . ?
S44 Co2 C48 C47 -153.99(15) . . . . ?
S44' Co2 C48 C47 -129.5(13) . . . . ?
C47 C48 C49 C45 -0.5(3) . . . . ?
Co2 C48 C49 C45 -60.70(19) . . . . ?
C47 C48 C49 Co2 60.2(2) . . . . ?
C46 C45 C49 C48 0.8(3) . . . . ?
Co2 C45 C49 C48 60.1(2) . . . . ?
C46 C45 C49 Co2 -59.3(2) . . . . ?
C45 Co2 C49 C48 -118.4(3) . . . . ?
C47 Co2 C49 C48 -37.47(19) . . . . ?
C46 Co2 C49 C48 -81.0(2) . . . . ?
S42 Co2 C49 C48 43.7(3) . . . . ?
S44 Co2 C49 C48 159.99(17) . . . . ?
S44' Co2 C49 C48 176.1(6) . . . . ?
C48 Co2 C49 C45 118.4(3) . . . . ?
C47 Co2 C49 C45 80.9(2) . . . . ?
C46 Co2 C49 C45 37.33(18) . . . . ?
S42 Co2 C49 C45 162.06(14) . . . . ?
S44 Co2 C49 C45 -81.64(18) . . . . ?
S44' Co2 C49 C45 -65.5(6) . . . . ?
C21 N23 C51 C52 -94.5(3) . . . . ?
C24 N23 C51 C52 85.3(3) . . . . ?
N23 C51 C52 C53 -178.0(2) . . . . ?
C51 C52 C53 C54 -178.3(3) . . . . ?
C26 N28 C61 C62 -79.1(3) . . . . ?
C29 N28 C61 C62 100.5(3) . . . . ?
N28 C61 C62 C63 -61.3(3) . . . . ?
C61 C62 C63 C64 -171.5(3) . . . . ?
C76 C71 C72 C73 -1.4(6) . . . . ?
C77 C71 C72 C73 -177.2(4) . . . . ?
C71 C72 C73 C74 1.8(6) . . . . ?
C72 C73 C74 C75 -0.4(6) . . . . ?
C73 C74 C75 C76 -1.5(7) . . . . ?
C72 C71 C76 C75 -0.4(6) . . . . ?
C77 C71 C76 C75 175.3(4) . . . . ?
C74 C75 C76 C71 1.9(6) . . . . ?
C86 C81 C82 C83 0.8(18) . . . . ?
C87 C81 C82 C83 -179.0(13) . . . . ?
C81 C82 C83 C84 -0.9(16) . . . . ?
C82 C83 C84 C85 1(3) . . . . ?
C83 C84 C85 C86 0(3) . . . . ?
C82 C81 C86 C85 0(2) . . . . ?
C87 C81 C86 C85 179.4(14) . . . . ?
C84 C85 C86 C81 0(2) . . . . ?
loop_
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_cod_related_entry_code
1 PubChem 139127223
