#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:38:12 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126893.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_7126893
loop_
_publ_author_name
'Spentzos, Ariana Z.'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Tomson, Neil C.'
_publ_section_title
;
 Unusual cyanide and methyl binding modes at a dicobalt macrocycle
 following acetonitrile C-C bond activation.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9675
_journal_page_last               9678
_journal_paper_doi               10.1039/d0cc03521a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C72 H110 Co4 N14 P2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C136 H134 B2 Co4 F48 N14 P2'
_chemical_formula_weight         3195.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4664(6)
_cell_length_b                   35.353(2)
_cell_length_c                   39.212(2)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.848
_cell_measurement_theta_min      2.559
_cell_volume                     14509.2(14)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            128906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.559
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       needle
_exptl_crystal_F_000             6512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1824
_refine_ls_number_reflns         16697
_refine_ls_number_restraints     5487
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0954P)²+52.4661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12859
_reflns_number_total             16697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03521a2.cif
_cod_data_source_block           3685
_cod_depositor_comments
'Adding full bibliography for 7126890--7126893.cif.'
_cod_original_cell_volume        14509.3(15)
_cod_database_code               7126893
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60381(9) 0.62582(2) 0.68081(2) 0.0207(2) Uani 1 1 d . . . . .
Co2 Co 0.33573(9) 0.61725(2) 0.69316(2) 0.0214(2) Uani 1 1 d . . . . .
P1 P 0.81287(19) 0.63623(5) 0.67475(5) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.6097(7) 0.57264(16) 0.67002(15) 0.0259(13) Uani 1 1 d . . . . .
N2 N 0.5669(6) 0.62769(15) 0.63542(14) 0.0227(12) Uani 1 1 d . . . . .
N3 N 0.5525(6) 0.67861(15) 0.67723(15) 0.0222(12) Uani 1 1 d . . . . .
N4 N 0.2832(6) 0.66857(15) 0.68666(14) 0.0225(12) Uani 1 1 d . . . . .
N5 N 0.2669(6) 0.61274(17) 0.65110(14) 0.0231(12) Uani 1 1 d . . . . .
N6 N 0.3437(7) 0.56317(16) 0.68802(14) 0.0276(13) Uani 1 1 d . . . . .
N7 N 0.6445(6) 0.61969(14) 0.75788(14) 0.0214(12) Uani 1 1 d . . . . .
C1 C 0.6035(8) 0.56428(19) 0.63700(17) 0.0273(15) Uani 1 1 d . . . . .
C2 C 0.5773(7) 0.59638(19) 0.61619(18) 0.0256(15) Uani 1 1 d . . . . .
C3 C 0.5675(7) 0.5982(2) 0.58086(18) 0.0264(16) Uani 1 1 d . . . . .
H3 H 0.573922 0.575714 0.567673 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5481(7) 0.6329(2) 0.56473(18) 0.0277(16) Uani 1 1 d . . . . .
C5 C 0.5393(8) 0.6651(2) 0.58526(18) 0.0265(16) Uani 1 1 d . . . . .
H5 H 0.527659 0.689173 0.574951 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5474(7) 0.66243(19) 0.62042(18) 0.0234(15) Uani 1 1 d . . . . .
C7 C 0.5433(7) 0.6918(2) 0.64560(18) 0.0243(15) Uani 1 1 d . . . . .
C8 C 0.5409(7) 0.70472(19) 0.70577(17) 0.0212(14) Uani 1 1 d . . . . .
H8a H 0.607821 0.724382 0.703740 0.025 Uiso 1 1 calc R . . . .
H8b H 0.556168 0.690738 0.727263 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4093(7) 0.72409(18) 0.70770(17) 0.0237(15) Uani 1 1 d . . . . .
H9a H 0.410886 0.742310 0.726867 0.028 Uiso 1 1 calc R . . . .
H9b H 0.396691 0.738807 0.686490 0.028 Uiso 1 1 calc R . . . .
C10 C 0.2932(7) 0.69798(19) 0.71245(17) 0.0227(14) Uani 1 1 d . . . . .
H10a H 0.298521 0.685924 0.735194 0.027 Uiso 1 1 calc R . . . .
H10b H 0.214456 0.713498 0.711941 0.027 Uiso 1 1 calc R . . . .
C11 C 0.2364(7) 0.6769(2) 0.65626(18) 0.0233(14) Uani 1 1 d . . . . .
C12 C 0.2221(7) 0.6447(2) 0.63463(18) 0.0233(14) Uani 1 1 d . . . . .
C13 C 0.1636(7) 0.6411(2) 0.60279(18) 0.0285(15) Uani 1 1 d . . . . .
H13 H 0.137074 0.663114 0.590905 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1435(7) 0.6056(2) 0.58812(18) 0.0293(17) Uani 1 1 d . . . . .
C15 C 0.1877(8) 0.5742(2) 0.60610(18) 0.0293(16) Uani 1 1 d . . . . .
H15 H 0.174820 0.549603 0.597075 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2501(7) 0.5786(2) 0.63691(17) 0.0233(14) Uani 1 1 d . . . . .
C17 C 0.2958(8) 0.5492(2) 0.65998(18) 0.0294(17) Uani 1 1 d . . . . .
C18 C 0.4008(8) 0.53750(19) 0.71348(18) 0.0288(16) Uani 1 1 d . . . . .
H18a H 0.336108 0.518397 0.720044 0.035 Uiso 1 1 calc R . . . .
H18b H 0.421909 0.552331 0.734143 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5208(8) 0.5170(2) 0.70157(19) 0.0302(17) Uani 1 1 d . . . . .
H19a H 0.500122 0.502766 0.680531 0.036 Uiso 1 1 calc R . . . .
H19b H 0.545355 0.498323 0.719213 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6361(8) 0.54249(19) 0.69435(19) 0.0307(17) Uani 1 1 d . . . . .
H20a H 0.665089 0.553921 0.716056 0.037 Uiso 1 1 calc R . . . .
H20b H 0.706803 0.526728 0.685445 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6301(9) 0.5259(2) 0.6221(2) 0.035(2) Uani 1 1 d . . . . .
H21a H 0.681783 0.511180 0.638109 0.052 Uiso 1 1 calc GR . . . .
H21b H 0.676654 0.528846 0.600559 0.052 Uiso 1 1 calc GR . . . .
H21c H 0.549174 0.512811 0.617845 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.5422(9) 0.6369(2) 0.52594(19) 0.0324(18) Uani 1 1 d . . . . .
C23 C 0.4208(13) 0.6580(4) 0.5163(3) 0.065(3) Uani 1 1 d . . . . .
H23a H 0.347307 0.645919 0.527336 0.098 Uiso 1 1 calc GR . . . .
H23b H 0.409716 0.657334 0.491528 0.098 Uiso 1 1 calc GR . . . .
H23c H 0.427248 0.684324 0.523956 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.5389(14) 0.5987(3) 0.5087(2) 0.063(3) Uani 1 1 d . . . . .
H24a H 0.615813 0.584381 0.514777 0.094 Uiso 1 1 calc GR . . . .
H24b H 0.535807 0.602143 0.483904 0.094 Uiso 1 1 calc GR . . . .
H24c H 0.463008 0.584756 0.516189 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.6577(12) 0.6595(3) 0.5145(2) 0.062(3) Uani 1 1 d . . . . .
H25a H 0.658964 0.683871 0.526385 0.092 Uiso 1 1 calc GR . . . .
H25b H 0.652885 0.663814 0.489833 0.092 Uiso 1 1 calc GR . . . .
H25c H 0.735793 0.645411 0.519844 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.5402(8) 0.7325(2) 0.63546(19) 0.0288(16) Uani 1 1 d . . . . .
H26a H 0.454046 0.739146 0.627693 0.043 Uiso 1 1 calc GR . . . .
H26b H 0.601350 0.736847 0.616950 0.043 Uiso 1 1 calc GR . . . .
H26c H 0.563080 0.748263 0.655099 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.1873(8) 0.7149(2) 0.6457(2) 0.0318(17) Uani 1 1 d . . . . .
H27a H 0.133252 0.725323 0.663781 0.048 Uiso 1 1 calc GR . . . .
H27b H 0.136984 0.712319 0.624702 0.048 Uiso 1 1 calc GR . . . .
H27c H 0.259425 0.731990 0.641525 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.0664(8) 0.5997(3) 0.5556(2) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.0375(10) 0.6374(3) 0.5375(2) 0.049(2) Uani 1 1 d . . . . .
H29a H -0.014298 0.653464 0.552475 0.074 Uiso 1 1 calc GR . . . .
H29b H -0.009400 0.632451 0.516350 0.074 Uiso 1 1 calc GR . . . .
H29c H 0.117934 0.650333 0.532179 0.074 Uiso 1 1 calc GR . . . .
C30 C -0.0625(9) 0.5815(3) 0.5647(2) 0.052(3) Uani 1 1 d . . . . .
H30a H -0.047682 0.557632 0.576756 0.077 Uiso 1 1 calc GR . . . .
H30b H -0.110758 0.576577 0.543734 0.077 Uiso 1 1 calc GR . . . .
H30c H -0.111250 0.598702 0.579339 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.1382(11) 0.5740(3) 0.5307(2) 0.056(3) Uani 1 1 d . . . . .
H31a H 0.227803 0.581924 0.529426 0.084 Uiso 1 1 calc GR . . . .
H31b H 0.099122 0.575844 0.508076 0.084 Uiso 1 1 calc GR . . . .
H31c H 0.133708 0.547768 0.538729 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.2786(10) 0.5080(2) 0.6515(2) 0.039(2) Uani 1 1 d . . . . .
H32a H 0.346014 0.499976 0.635727 0.058 Uiso 1 1 calc GR . . . .
H32b H 0.194983 0.504218 0.640813 0.058 Uiso 1 1 calc GR . . . .
H32c H 0.283731 0.492960 0.672459 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.8538(8) 0.6663(2) 0.6385(2) 0.0333(17) Uani 1 1 d . . . . .
H33a H 0.824595 0.654371 0.617393 0.050 Uiso 1 1 calc GR . . . .
H33b H 0.946579 0.669839 0.637667 0.050 Uiso 1 1 calc GR . . . .
H33c H 0.812031 0.690994 0.641145 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.9095(9) 0.5942(3) 0.6668(3) 0.046(2) Uani 1 1 d . . . . .
H34a H 0.908491 0.577941 0.687079 0.068 Uiso 1 1 calc GR . . . .
H34b H 0.997605 0.601750 0.661799 0.068 Uiso 1 1 calc GR . . . .
H34c H 0.874374 0.580272 0.647352 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.8986(9) 0.6591(3) 0.7097(2) 0.0395(19) Uani 1 1 d . . . . .
H35a H 0.862590 0.684305 0.713640 0.059 Uiso 1 1 calc GR . . . .
H35b H 0.989152 0.661435 0.703678 0.059 Uiso 1 1 calc GR . . . .
H35c H 0.890015 0.643833 0.730390 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.6251(6) 0.62180(18) 0.72920(17) 0.0212(14) Uani 1 1 d . . . . .
F1 F 0.8409(17) 0.4853(5) 0.5636(4) 0.067(3) Uani 0.41 1 d . U P A -1
F1' F 0.220(4) 0.2530(9) 0.5677(8) 0.075(6) Uani 0.18 1 d D U P B -3
F2 F 0.7004(17) 0.5069(4) 0.5321(4) 0.066(4) Uani 0.41 1 d . U P A -1
F2' F 0.248(4) 0.2736(10) 0.5183(7) 0.073(6) Uani 0.18 1 d D U P B -3
F3 F 0.781(2) 0.4564(6) 0.5182(5) 0.077(4) Uani 0.41 1 d . U P A -1
F3' F 0.200(4) 0.3113(8) 0.5577(9) 0.079(7) Uani 0.18 1 d D U P B -3
F4 F 0.2557(16) 0.4866(4) 0.5650(4) 0.051(3) Uani 0.41 1 d . U P A -1
F4' F 0.666(4) 0.2196(10) 0.5114(8) 0.065(7) Uani 0.18 1 d . U P B -3
F5 F 0.2083(14) 0.4397(4) 0.5976(3) 0.041(3) Uani 0.41 1 d . U P A -1
F5' F 0.757(4) 0.2138(9) 0.5597(8) 0.057(6) Uani 0.18 1 d . U P B -3
F6 F 0.2345(16) 0.4308(5) 0.5445(4) 0.055(3) Uani 0.41 1 d . U P A -1
F6' F 0.817(3) 0.2567(8) 0.5260(7) 0.048(4) Uani 0.18 1 d . U P B -3
F7 F 0.1809(16) 0.4097(5) 0.7177(5) 0.077(4) Uani 0.41 1 d D U P A -1
F7' F 1.054(3) 0.3063(9) 0.7193(9) 0.051(5) Uani 0.18 1 d . U P B -3
F8 F 0.3443(18) 0.4443(3) 0.7184(4) 0.046(3) Uani 0.41 1 d D U P A -1
F8' F 0.861(3) 0.3135(7) 0.7292(7) 0.037(4) Uani 0.18 1 d . U P B -3
F9 F 0.323(2) 0.4024(9) 0.7589(6) 0.059(4) Uani 0.41 1 d D U P A -1
F9' F 0.977(3) 0.3610(8) 0.7283(8) 0.049(5) Uani 0.18 1 d . U P B -3
F10 F 0.326(3) 0.2526(8) 0.6776(8) 0.042(5) Uani 0.41 1 d . U P A -1
F10' F 1.092(4) 0.3604(10) 0.5676(10) 0.075(8) Uani 0.18 1 d D U P B -3
F11 F 0.308(5) 0.2656(10) 0.7283(10) 0.035(5) Uani 0.41 1 d . U P A -1
F11' F 1.103(4) 0.3025(10) 0.5775(10) 0.061(6) Uani 0.18 1 d D U P B -3
F12 F 0.490(2) 0.2507(8) 0.7115(8) 0.036(4) Uani 0.41 1 d . U P A -1
F12' F 1.209(3) 0.3388(12) 0.6050(11) 0.076(8) Uani 0.18 1 d D U P B -3
F13 F 1.1012(15) 0.3451(3) 0.7254(4) 0.056(3) Uani 0.41 1 d D U P A -1
F13' F 0.356(4) 0.4048(11) 0.7473(8) 0.055(4) Uani 0.18 1 d D U P B -3
F14 F 0.9782(19) 0.3030(4) 0.7082(5) 0.074(4) Uani 0.41 1 d D U P A -1
F14' F 0.424(3) 0.4384(7) 0.7150(9) 0.045(4) Uani 0.18 1 d D U P B -3
F15 F 1.1075(19) 0.3267(4) 0.6728(4) 0.080(4) Uani 0.41 1 d D U P A -1
F15' F 0.243(3) 0.4180(8) 0.7044(7) 0.046(4) Uani 0.18 1 d D U P B -3
F16 F 0.8484(16) 0.4829(4) 0.7167(4) 0.053(3) Uani 0.41 1 d . U P A -1
F16' F 0.501(4) 0.2528(19) 0.7020(10) 0.038(6) Uani 0.18 1 d D U P B -3
F17 F 0.9004(15) 0.4941(3) 0.6656(4) 0.040(3) Uani 0.41 1 d . U P A -1
F17' F 0.314(4) 0.2595(15) 0.6836(9) 0.038(5) Uani 0.18 1 d D U P B -3
F18 F 1.0375(16) 0.4760(4) 0.6998(5) 0.069(4) Uani 0.41 1 d . U P A -1
F18' F 0.357(4) 0.2717(17) 0.7350(8) 0.036(5) Uani 0.18 1 d D U P B -3
F19 F 0.4542(19) 0.2299(5) 0.5821(5) 0.084(4) Uani 0.41 1 d . U P A -1
F19' F 0.897(3) 0.4726(10) 0.5798(8) 0.070(5) Uani 0.18 1 d D U P B -3
F20 F 0.499(2) 0.2415(5) 0.5304(5) 0.082(4) Uani 0.41 1 d . U P A -1
F20' F 0.786(3) 0.5008(8) 0.5435(9) 0.066(5) Uani 0.18 1 d D U P B -3
F21 F 0.371(2) 0.2746(5) 0.5571(5) 0.069(4) Uani 0.41 1 d . U P A -1
F21' F 0.880(5) 0.4501(11) 0.5303(9) 0.082(5) Uani 0.18 1 d D U P B -3
F22 F 1.0249(17) 0.3037(5) 0.5787(4) 0.058(3) Uani 0.41 1 d D U P A -1
F22' F 0.254(3) 0.4455(10) 0.5877(10) 0.043(4) Uani 0.18 1 d D U P B -3
F23 F 0.9536(17) 0.3119(4) 0.5282(3) 0.065(4) Uani 0.41 1 d D U P A -1
F23' F 0.290(4) 0.4410(10) 0.5367(8) 0.048(5) Uani 0.18 1 d D U P B -3
F24 F 0.9590(17) 0.2570(4) 0.5497(4) 0.061(3) Uani 0.41 1 d D U P A -1
F24' F 0.321(4) 0.4912(8) 0.5651(9) 0.045(4) Uani 0.18 1 d D U P B -3
C41 C 0.4183(11) 0.4425(4) 0.5774(4) 0.034(2) Uani 0.41 1 d . U P A -1
C42 C 0.4537(12) 0.4149(4) 0.6008(4) 0.035(3) Uani 0.41 1 d G U P A -1
H42 H 0.390209 0.401725 0.613346 0.042 Uiso 0.41 1 calc R . P A -1
C37 C 0.5822(13) 0.4066(4) 0.6058(3) 0.037(2) Uani 0.41 1 d G U P A -1
C38 C 0.6752(11) 0.4259(4) 0.5874(4) 0.040(3) Uani 0.41 1 d G U P A -1
H38 H 0.762934 0.420183 0.590788 0.048 Uiso 0.41 1 calc R . P A -1
C39 C 0.6397(13) 0.4535(4) 0.5640(4) 0.040(3) Uani 0.41 1 d G U P A -1
C40 C 0.5112(15) 0.4618(4) 0.5590(3) 0.036(3) Uani 0.41 1 d G U P A -1
H40 H 0.486998 0.480668 0.542987 0.043 Uiso 0.41 1 calc R . P A -1
C42' C 0.665(3) 0.2900(10) 0.5748(9) 0.044(3) Uani 0.18 1 d . U P B -3
H42' H 0.753180 0.291095 0.580091 0.052 Uiso 0.18 1 calc R . P B -3
C37' C 0.581(4) 0.3159(9) 0.5892(9) 0.040(3) Uani 0.18 1 d DG U P B -3
C38' C 0.451(3) 0.3143(10) 0.5814(11) 0.043(3) Uani 0.18 1 d G U P B -3
H38' H 0.393904 0.332043 0.591236 0.052 Uiso 0.18 1 calc R . P B -3
C39' C 0.406(3) 0.2868(12) 0.5592(12) 0.052(3) Uani 0.18 1 d G U P B -3
C40' C 0.490(4) 0.2608(10) 0.5448(10) 0.054(3) Uani 0.18 1 d G U P B -3
H40' H 0.458664 0.241978 0.529665 0.065 Uiso 0.18 1 calc R . P B -3
C41' C 0.619(4) 0.2624(9) 0.5526(9) 0.048(3) Uani 0.18 1 d G U P B -3
C43 C 0.746(3) 0.4750(7) 0.5450(6) 0.052(3) Uani 0.41 1 d . U P A -1
C43' C 0.273(3) 0.2815(9) 0.5509(8) 0.065(4) Uani 0.18 1 d D U P B -3
C44 C 0.282(3) 0.4515(7) 0.5700(7) 0.036(2) Uani 0.41 1 d . U P A -1
C44' C 0.718(6) 0.2394(15) 0.5365(14) 0.052(3) Uani 0.18 1 d . U P B -3
C46' C 0.798(2) 0.3371(9) 0.6654(7) 0.038(3) Uani 0.18 1 d . U P B -3
H46' H 0.730779 0.336831 0.681632 0.046 Uiso 0.18 1 calc R . P B -3
C47' C 0.924(3) 0.3322(9) 0.6761(6) 0.041(3) Uani 0.18 1 d G U P B -3
C48' C 1.022(2) 0.3326(10) 0.6524(8) 0.042(4) Uani 0.18 1 d G U P B -3
H48' H 1.108297 0.329180 0.659676 0.051 Uiso 0.18 1 calc R . P B -3
C49' C 0.996(2) 0.3379(10) 0.6180(7) 0.047(4) Uani 0.18 1 d G U P B -3
C50' C 0.870(3) 0.3428(9) 0.6073(6) 0.040(4) Uani 0.18 1 d G U P B -3
H50' H 0.851767 0.346433 0.583828 0.048 Uiso 0.18 1 calc R . P B -3
C45' C 0.771(2) 0.3424(9) 0.6310(7) 0.037(3) Uani 0.18 1 d DG U P B -3
C49 C 0.413(2) 0.3138(4) 0.6961(6) 0.030(2) Uani 0.41 1 d . U P A -1
C50 C 0.497(2) 0.3229(5) 0.6699(5) 0.032(3) Uani 0.41 1 d G U P A -1
H50 H 0.541410 0.303402 0.658107 0.038 Uiso 0.41 1 calc R . P A -1
C45 C 0.5166(19) 0.3605(5) 0.6609(5) 0.035(3) Uani 0.41 1 d G U P A -1
C46 C 0.452(2) 0.3890(4) 0.6782(6) 0.034(3) Uani 0.41 1 d G U P A -1
H46 H 0.465115 0.414733 0.672028 0.041 Uiso 0.41 1 calc R . P A -1
C47 C 0.3679(18) 0.3800(5) 0.7044(6) 0.038(2) Uani 0.41 1 d G U P A -1
C48 C 0.3486(19) 0.3424(6) 0.7133(6) 0.035(3) Uani 0.41 1 d G U P A -1
H48 H 0.291152 0.336146 0.731250 0.042 Uiso 0.41 1 calc R . P A -1
C51 C 0.3037(18) 0.4094(5) 0.7256(6) 0.050(3) Uani 0.41 1 d D U P A -1
C51' C 0.950(5) 0.3302(15) 0.7118(14) 0.042(3) Uani 0.18 1 d . U P B -3
C52 C 0.388(4) 0.2693(7) 0.7023(9) 0.034(3) Uani 0.41 1 d . U P A -1
C52' C 1.091(4) 0.3357(9) 0.5932(9) 0.057(5) Uani 0.18 1 d D U P B -3
C53 C 0.7584(11) 0.3831(3) 0.6546(3) 0.037(3) Uani 0.41 1 d D U P A -1
C54 C 0.8374(13) 0.3550(3) 0.6677(4) 0.039(3) Uani 0.41 1 d G U P A -1
H54 H 0.819949 0.329156 0.663035 0.046 Uiso 0.41 1 calc R . P A -1
C55 C 0.9419(12) 0.3648(3) 0.6878(4) 0.042(3) Uani 0.41 1 d G U P A -1
C56 C 0.9674(12) 0.4026(4) 0.6947(4) 0.042(3) Uani 0.41 1 d G U P A -1
H56 H 1.038813 0.409277 0.708341 0.050 Uiso 0.41 1 calc R . P A -1
C57 C 0.8884(14) 0.4306(3) 0.6815(4) 0.044(3) Uani 0.41 1 d G U P A -1
C58 C 0.7839(12) 0.4209(3) 0.6615(4) 0.039(3) Uani 0.41 1 d G U P A -1
H58 H 0.729878 0.440046 0.652536 0.046 Uiso 0.41 1 calc R . P A -1
C53' C 0.522(4) 0.3488(9) 0.6518(8) 0.034(3) Uani 0.18 1 d D U P B -3
C54' C 0.479(4) 0.3801(7) 0.6699(9) 0.034(3) Uani 0.18 1 d G U P B -3
H54' H 0.499043 0.404881 0.662216 0.041 Uiso 0.18 1 calc R . P B -3
C55' C 0.406(4) 0.3751(9) 0.6992(10) 0.037(2) Uani 0.18 1 d G U P B -3
C56' C 0.377(5) 0.3388(11) 0.7105(11) 0.035(3) Uani 0.18 1 d G U P B -3
H56' H 0.327626 0.335418 0.730536 0.042 Uiso 0.18 1 calc R . P B -3
C57' C 0.420(5) 0.3076(8) 0.6924(11) 0.033(3) Uani 0.18 1 d G U P B -3
C58' C 0.493(4) 0.3125(8) 0.6630(10) 0.033(3) Uani 0.18 1 d G U P B -3
H58' H 0.522501 0.291172 0.650621 0.040 Uiso 0.18 1 calc R . P B -3
C59 C 1.0296(18) 0.3350(5) 0.6980(4) 0.048(3) Uani 0.41 1 d D U P A -1
C59' C 0.359(3) 0.4061(9) 0.7135(8) 0.045(3) Uani 0.18 1 d D U P B -3
C60 C 0.918(3) 0.4703(7) 0.6929(8) 0.048(3) Uani 0.41 1 d . U P A -1
C60' C 0.401(4) 0.2759(12) 0.7035(10) 0.034(3) Uani 0.18 1 d D U P B -3
C64 C 0.7030(15) 0.2763(3) 0.5597(3) 0.046(3) Uani 0.41 1 d . U P A -1
H64 H 0.718200 0.255931 0.544410 0.055 Uiso 0.41 1 calc R . P A -1
C65 C 0.8041(12) 0.2986(4) 0.5708(4) 0.044(3) Uani 0.41 1 d G U P A -1
C66 C 0.7819(12) 0.3284(3) 0.5932(3) 0.039(3) Uani 0.41 1 d G U P A -1
H66 H 0.850967 0.343613 0.600785 0.046 Uiso 0.41 1 calc R . P A -1
C61 C 0.6585(14) 0.3358(3) 0.6045(3) 0.038(2) Uani 0.41 1 d G U P A -1
C62 C 0.5574(11) 0.3135(4) 0.5933(4) 0.039(2) Uani 0.41 1 d G U P A -1
H62 H 0.473050 0.318613 0.601050 0.047 Uiso 0.41 1 calc R . P A -1
C63 C 0.5796(13) 0.2837(4) 0.5710(4) 0.045(2) Uani 0.41 1 d G U P A -1
C64' C 0.572(4) 0.4592(8) 0.5617(9) 0.037(3) Uani 0.18 1 d . U P B -3
H64' H 0.560028 0.481629 0.548672 0.045 Uiso 0.18 1 calc R . P B -3
C65' C 0.468(3) 0.4397(10) 0.5745(11) 0.035(3) Uani 0.18 1 d G U P B -3
C66' C 0.486(3) 0.4069(9) 0.5935(10) 0.035(3) Uani 0.18 1 d G U P B -3
H66' H 0.414386 0.393550 0.602209 0.042 Uiso 0.18 1 calc R . P B -3
C61' C 0.609(3) 0.3937(8) 0.5996(8) 0.037(3) Uani 0.18 1 d DG U P B -3
C62' C 0.714(3) 0.4133(10) 0.5868(9) 0.042(3) Uani 0.18 1 d G U P B -3
H62' H 0.797655 0.404269 0.591051 0.050 Uiso 0.18 1 calc R . P B -3
C63' C 0.695(3) 0.4460(9) 0.5678(10) 0.044(3) Uani 0.18 1 d G U P B -3
C67 C 0.475(3) 0.2566(7) 0.5607(7) 0.053(3) Uani 0.41 1 d . U P A -1
C67' C 0.814(3) 0.4666(8) 0.5549(8) 0.060(3) Uani 0.18 1 d D U P B -3
C68 C 0.933(2) 0.2932(4) 0.5568(4) 0.049(3) Uani 0.41 1 d D U P A -1
C68' C 0.345(4) 0.4541(8) 0.5651(8) 0.036(3) Uani 0.18 1 d D U P B -3
B1 B 0.629(2) 0.3714(6) 0.6311(6) 0.036(2) Uani 0.41 1 d D U P A -1
B1' B 0.621(3) 0.3499(8) 0.6176(8) 0.038(2) Uani 0.18 1 d D U P B -3
F1* F 0.4438(12) 0.4373(4) 0.7412(4) 0.060(3) Uani 0.41 1 d D U P C -2
F2* F 0.289(2) 0.4025(8) 0.7576(6) 0.066(5) Uani 0.41 1 d D U P C -2
F3* F 0.2674(16) 0.4375(5) 0.7158(4) 0.062(3) Uani 0.41 1 d D U P C -2
F4* F 0.318(5) 0.2724(11) 0.7316(10) 0.037(5) Uani 0.41 1 d . U P C -2
F5* F 0.520(2) 0.2611(6) 0.7123(9) 0.042(4) Uani 0.41 1 d . U P C -2
F6* F 0.363(2) 0.2575(8) 0.6764(8) 0.041(4) Uani 0.41 1 d . U P C -2
F7* F 0.835(2) 0.2388(4) 0.5622(5) 0.086(4) Uani 0.41 1 d D U P C -2
F8* F 0.9158(17) 0.2893(5) 0.5807(4) 0.074(4) Uani 0.41 1 d D U P C -2
F9* F 0.857(2) 0.2838(7) 0.5279(4) 0.088(4) Uani 0.41 1 d D U P C -2
F10* F 0.265(2) 0.2830(6) 0.5383(5) 0.081(4) Uani 0.41 1 d . U P C -2
F11* F 0.293(2) 0.2512(6) 0.5831(5) 0.093(4) Uani 0.41 1 d . U P C -2
F12* F 0.375(2) 0.2342(6) 0.5350(6) 0.102(5) Uani 0.41 1 d . U P C -2
F13* F 0.9952(15) 0.4681(4) 0.5534(4) 0.077(4) Uani 0.41 1 d D U P C -2
F14* F 0.971(2) 0.4104(5) 0.5430(6) 0.115(6) Uani 0.41 1 d D U P C -2
F15* F 0.8287(16) 0.4482(6) 0.5278(5) 0.081(5) Uani 0.41 1 d D U P C -2
F16* F 0.954(2) 0.4271(5) 0.6963(5) 0.085(4) Uani 0.41 1 d . U P C -2
F17* F 0.8034(16) 0.4626(5) 0.7031(4) 0.064(4) Uani 0.41 1 d . U P C -2
F18* F 0.959(2) 0.4839(6) 0.6762(6) 0.079(4) Uani 0.41 1 d . U P C -2
F19* F 0.0100(15) 0.4046(6) 0.5629(5) 0.070(4) Uani 0.41 1 d . U P C -2
F20* F 0.0092(15) 0.4421(4) 0.6052(5) 0.069(4) Uani 0.41 1 d . U P C -2
F21* F 0.0491(14) 0.3825(4) 0.6125(4) 0.061(4) Uani 0.41 1 d . U P C -2
F22* F 0.5286(14) 0.4905(4) 0.5293(3) 0.050(3) Uani 0.41 1 d . U P C -2
F23* F 0.3913(14) 0.5244(3) 0.5562(3) 0.044(3) Uani 0.41 1 d . U P C -2
F24* F 0.3322(14) 0.4947(4) 0.5114(3) 0.048(3) Uani 0.41 1 d . U P C -2
C41* C 0.426(2) 0.3183(4) 0.6953(5) 0.030(2) Uani 0.41 1 d . U P C -2
C42* C 0.478(2) 0.3281(5) 0.6639(5) 0.032(3) Uani 0.41 1 d G U P C -2
H42* H 0.506339 0.308912 0.648647 0.038 Uiso 0.41 1 calc R . P C -2
C37* C 0.489(2) 0.3660(5) 0.6547(4) 0.034(2) Uani 0.41 1 d G U P C -2
C38* C 0.448(2) 0.3940(4) 0.6770(5) 0.037(3) Uani 0.41 1 d G U P C -2
H38* H 0.455480 0.419900 0.670695 0.044 Uiso 0.41 1 calc R . P C -2
C39* C 0.396(2) 0.3843(5) 0.7084(5) 0.037(2) Uani 0.41 1 d G U P C -2
C40* C 0.385(2) 0.3464(6) 0.7175(4) 0.036(3) Uani 0.41 1 d G U P C -2
H40* H 0.349902 0.339754 0.739017 0.043 Uiso 0.41 1 calc R . P C -2
C43* C 0.3532(16) 0.4149(5) 0.7303(5) 0.046(3) Uani 0.41 1 d D U P C -2
C44* C 0.402(4) 0.2778(8) 0.7050(9) 0.034(3) Uani 0.41 1 d . U P C -2
C48* C 0.5885(16) 0.2703(3) 0.5572(4) 0.047(3) Uani 0.41 1 d . U P C -2
H48* H 0.599041 0.247038 0.545427 0.056 Uiso 0.41 1 calc R . P C -2
C47* C 0.6950(13) 0.2904(4) 0.5681(4) 0.046(2) Uani 0.41 1 d G U P C -2
C46* C 0.6796(12) 0.3245(4) 0.5853(4) 0.041(2) Uani 0.41 1 d G U P C -2
H46* H 0.752432 0.338247 0.592809 0.049 Uiso 0.41 1 calc R . P C -2
C45* C 0.5577(15) 0.3385(3) 0.5916(4) 0.038(2) Uani 0.41 1 d G U P C -2
C50* C 0.4512(12) 0.3183(4) 0.5807(5) 0.042(3) Uani 0.41 1 d G U P C -2
H50* H 0.367898 0.327889 0.584970 0.050 Uiso 0.41 1 calc R . P C -2
C49* C 0.4666(14) 0.2843(4) 0.5635(4) 0.048(2) Uani 0.41 1 d G U P C -2
C51* C 0.825(2) 0.2763(5) 0.5598(4) 0.057(3) Uani 0.41 1 d D U P C -2
C52* C 0.347(4) 0.2612(10) 0.5525(10) 0.065(3) Uani 0.41 1 d . U P C -2
C53* C 0.6782(12) 0.4025(4) 0.6173(3) 0.038(2) Uani 0.41 1 d . U P C -2
C58* C 0.7274(13) 0.4169(4) 0.6475(3) 0.039(3) Uani 0.41 1 d G U P C -2
H58* H 0.686635 0.411381 0.668569 0.046 Uiso 0.41 1 calc R . P C -2
C57* C 0.8362(13) 0.4394(4) 0.6469(3) 0.044(3) Uani 0.41 1 d G U P C -2
C56* C 0.8958(12) 0.4475(4) 0.6161(4) 0.049(4) Uani 0.41 1 d G U P C -2
H56* H 0.970188 0.462926 0.615697 0.059 Uiso 0.41 1 calc R . P C -2
C55* C 0.8466(14) 0.4331(5) 0.5859(3) 0.053(3) Uani 0.41 1 d G U P C -2
C54* C 0.7378(14) 0.4106(4) 0.5864(3) 0.042(3) Uani 0.41 1 d G U P C -2
H54* H 0.704195 0.400679 0.565767 0.050 Uiso 0.41 1 calc R . P C -2
C59* C 0.9089(18) 0.4413(5) 0.5532(5) 0.069(4) Uani 0.41 1 d D U P C -2
C60* C 0.893(3) 0.4544(8) 0.6814(8) 0.053(3) Uani 0.41 1 d . U P C -2
C61* C 0.4289(11) 0.4073(4) 0.5973(4) 0.034(2) Uani 0.41 1 d . U P C -2
C66* C 0.4625(10) 0.4371(4) 0.5761(4) 0.034(2) Uani 0.41 1 d G U P C -2
H66* H 0.549944 0.443172 0.572593 0.041 Uiso 0.41 1 calc R . P C -2
C65* C 0.3680(13) 0.4582(4) 0.5599(4) 0.035(2) Uani 0.41 1 d G U P C -2
C64* C 0.2400(12) 0.4494(4) 0.5650(4) 0.035(3) Uani 0.41 1 d G U P C -2
H64* H 0.175422 0.463748 0.553991 0.041 Uiso 0.41 1 calc R . P C -2
C63* C 0.2065(10) 0.4195(4) 0.5863(4) 0.032(3) Uani 0.41 1 d G U P C -2
C62* C 0.3009(12) 0.3985(3) 0.6024(3) 0.034(3) Uani 0.41 1 d G U P C -2
H62* H 0.278002 0.378066 0.616969 0.040 Uiso 0.41 1 calc R . P C -2
C67* C 0.071(2) 0.4127(7) 0.5922(6) 0.046(3) Uani 0.41 1 d . U P C -2
C68* C 0.405(2) 0.4912(5) 0.5395(5) 0.036(3) Uani 0.41 1 d . U P C -2
B1* B 0.541(2) 0.3778(6) 0.6162(6) 0.036(2) Uani 0.41 1 d . U P C -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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
P1 Co1 Co2 175.05(7) . . ?
N1 Co1 Co2 88.0(2) . . ?
N1 Co1 P1 96.1(2) . . ?
N1 Co1 N3 158.1(3) . . ?
N2 Co1 Co2 87.79(19) . . ?
N2 Co1 P1 95.6(2) . . ?
N2 Co1 N1 80.1(2) . . ?
N2 Co1 N3 80.6(2) . . ?
N2 Co1 C36 174.0(3) . . ?
N3 Co1 Co2 80.97(18) . . ?
N3 Co1 P1 96.01(19) . . ?
C36 Co1 Co2 86.5(2) . . ?
C36 Co1 P1 90.2(2) . . ?
C36 Co1 N1 98.1(3) . . ?
C36 Co1 N3 100.0(3) . . ?
N4 Co2 Co1 99.12(18) . . ?
N4 Co2 N6 160.2(3) . . ?
N4 Co2 N7 96.9(2) . 3_656 ?
N5 Co2 Co1 104.23(19) . . ?
N5 Co2 N4 81.2(3) . . ?
N5 Co2 N6 80.4(3) . . ?
N5 Co2 N7 162.4(3) . 3_656 ?
N6 Co2 Co1 92.6(2) . . ?
N6 Co2 N7 98.3(2) . 3_656 ?
N7 Co2 Co1 93.35(18) 3_656 . ?
C33 P1 Co1 114.1(3) . . ?
C33 P1 C35 102.1(4) . . ?
C34 P1 Co1 115.3(3) . . ?
C34 P1 C33 102.3(4) . . ?
C34 P1 C35 102.5(5) . . ?
C35 P1 Co1 118.4(3) . . ?
C1 N1 Co1 115.4(5) . . ?
C1 N1 C20 119.0(6) . . ?
C20 N1 Co1 125.2(5) . . ?
C2 N2 Co1 120.1(5) . . ?
C2 N2 C6 120.4(6) . . ?
C6 N2 Co1 118.8(5) . . ?
C7 N3 Co1 115.0(5) . . ?
C7 N3 C8 119.3(6) . . ?
C8 N3 Co1 125.1(4) . . ?
C10 N4 Co2 124.4(4) . . ?
C11 N4 Co2 116.0(5) . . ?
C11 N4 C10 119.6(6) . . ?
C12 N5 Co2 119.3(5) . . ?
C16 N5 Co2 120.7(5) . . ?
C16 N5 C12 119.9(6) . . ?
C17 N6 Co2 116.6(5) . . ?
C17 N6 C18 119.5(6) . . ?
C18 N6 Co2 123.9(5) . . ?
C36 N7 Co2 175.8(6) . 3_656 ?
N1 C1 C2 113.0(6) . . ?
N1 C1 C21 124.8(6) . . ?
C2 C1 C21 122.1(6) . . ?
N2 C2 C1 110.5(6) . . ?
N2 C2 C3 121.0(6) . . ?
C3 C2 C1 128.4(6) . . ?
C2 C3 C4 120.1(6) . . ?
C3 C4 C22 122.5(7) . . ?
C5 C4 C3 117.7(6) . . ?
C5 C4 C22 119.8(6) . . ?
C6 C5 C4 121.0(6) . . ?
N2 C6 C5 119.7(6) . . ?
N2 C6 C7 110.8(6) . . ?
C5 C6 C7 129.4(6) . . ?
N3 C7 C6 112.8(6) . . ?
N3 C7 C26 126.0(7) . . ?
C6 C7 C26 121.0(6) . . ?
N3 C8 C9 113.2(6) . . ?
C10 C9 C8 116.5(5) . . ?
N4 C10 C9 113.7(6) . . ?
N4 C11 C12 113.3(6) . . ?
N4 C11 C27 125.4(7) . . ?
C12 C11 C27 120.9(6) . . ?
N5 C12 C11 109.8(6) . . ?
N5 C12 C13 119.3(7) . . ?
C13 C12 C11 130.6(7) . . ?
C14 C13 C12 121.2(7) . . ?
C13 C14 C28 123.3(7) . . ?
C15 C14 C13 117.1(7) . . ?
C15 C14 C28 119.3(7) . . ?
C16 C15 C14 120.8(7) . . ?
N5 C16 C15 121.6(7) . . ?
N5 C16 C17 110.0(6) . . ?
C15 C16 C17 128.2(7) . . ?
N6 C17 C16 112.2(6) . . ?
N6 C17 C32 126.8(7) . . ?
C16 C17 C32 120.9(7) . . ?
N6 C18 C19 114.8(6) . . ?
C18 C19 C20 115.2(6) . . ?
N1 C20 C19 113.7(7) . . ?
C23 C22 C4 108.9(7) . . ?
C24 C22 C4 111.4(7) . . ?
C24 C22 C23 108.0(9) . . ?
C24 C22 C25 110.9(9) . . ?
C25 C22 C4 108.1(7) . . ?
C25 C22 C23 109.5(8) . . ?
C14 C28 C29 111.7(7) . . ?
C14 C28 C30 109.2(7) . . ?
C14 C28 C31 110.8(7) . . ?
C30 C28 C29 107.3(8) . . ?
C31 C28 C29 108.4(8) . . ?
C31 C28 C30 109.3(8) . . ?
N7 C36 Co1 176.4(6) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C44 122.3(14) . . ?
C40 C41 C44 117.6(14) . . ?
C41 C42 C37 120.0 . . ?
C42 C37 B1 121.7(11) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 118.1(11) . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C43 118.2(14) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C43 121.8(14) . . ?
C39 C40 C41 120.0 . . ?
C37' C42' C41' 120.0 . . ?
C42' C37' C38' 120.0 . . ?
C42' C37' B1' 125(2) . . ?
C38' C37' B1' 115(2) . . ?
C37' C38' C39' 120.0 . . ?
C38' C39' C43' 124(3) . . ?
C40' C39' C38' 120.0 . . ?
C40' C39' C43' 116(3) . . ?
C39' C40' C41' 120.0 . . ?
C42' C41' C44' 115(4) . . ?
C40' C41' C42' 120.0 . . ?
C40' C41' C44' 125(4) . . ?
F1 C43 F2 105(2) . . ?
F1 C43 F3 113(3) . . ?
F1 C43 C39 115.0(19) . . ?
F2 C43 C39 110(2) . . ?
F3 C43 F2 103(2) . . ?
F3 C43 C39 110(2) . . ?
F1' C43' F2' 103.8(15) . . ?
F1' C43' F3' 105.5(16) . . ?
F1' C43' C39' 113(3) . . ?
F2' C43' C39' 116(3) . . ?
F3' C43' F2' 104.4(16) . . ?
F3' C43' C39' 114(3) . . ?
F4 C44 F5 107(2) . . ?
F4 C44 F6 109(2) . . ?
F4 C44 C41 116(2) . . ?
F5 C44 C41 108.5(18) . . ?
F6 C44 F5 102(2) . . ?
F6 C44 C41 113(2) . . ?
F4' C44' F5' 106(4) . . ?
F4' C44' C41' 109(5) . . ?
F5' C44' C41' 107(4) . . ?
F6' C44' F4' 111(4) . . ?
F6' C44' F5' 107(5) . . ?
F6' C44' C41' 117(4) . . ?
C47' C46' C45' 120.0 . . ?
C46' C47' C51' 119(3) . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' C51' 121(3) . . ?
C47' C48' C49' 120.0 . . ?
C48' C49' C50' 120.0 . . ?
C48' C49' C52' 122(2) . . ?
C50' C49' C52' 118(2) . . ?
C49' C50' C45' 120.0 . . ?
C46' C45' B1' 121(2) . . ?
C50' C45' C46' 120.0 . . ?
C50' C45' B1' 119(2) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 C52 116.0(18) . . ?
C48 C49 C52 123.7(18) . . ?
C45 C50 C49 120.0 . . ?
C50 C45 B1 119.4(13) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 B1 120.4(14) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C51 122.4(14) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C51 117.4(14) . . ?
C47 C48 C49 120.0 . . ?
F7 C51 F8 104.6(18) . . ?
F7 C51 F9 112(2) . . ?
F7 C51 C47 108.3(17) . . ?
F8 C51 F9 108.9(18) . . ?
F8 C51 C47 112.7(17) . . ?
F9 C51 C47 110(2) . . ?
F7' C51' C47' 113(4) . . ?
F8' C51' F7' 100(4) . . ?
F8' C51' F9' 106(4) . . ?
F8' C51' C47' 113(4) . . ?
F9' C51' F7' 104(4) . . ?
F9' C51' C47' 119(4) . . ?
F10 C52 F11 102(3) . . ?
F10 C52 F12 113(3) . . ?
F10 C52 C49 114(3) . . ?
F11 C52 C49 108(2) . . ?
F12 C52 F11 105(3) . . ?
F12 C52 C49 113(3) . . ?
F10' C52' F11' 103(3) . . ?
F10' C52' C49' 120(3) . . ?
F11' C52' C49' 116(3) . . ?
F12' C52' F10' 102(4) . . ?
F12' C52' F11' 98(4) . . ?
F12' C52' C49' 115(3) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 B1 120.3(11) . . ?
C58 C53 B1 119.6(10) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C59 118.3(11) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C59 121.4(11) . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C60 115.6(14) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C60 124.2(14) . . ?
C57 C58 C53 120.0 . . ?
C54' C53' C58' 120.0 . . ?
C54' C53' B1' 126(2) . . ?
C58' C53' B1' 114(2) . . ?
C55' C54' C53' 120.0 . . ?
C54' C55' C56' 120.0 . . ?
C59' C55' C54' 117(3) . . ?
C59' C55' C56' 123(3) . . ?
C57' C56' C55' 120.0 . . ?
C56' C57' C58' 120.0 . . ?
C60' C57' C56' 120(3) . . ?
C60' C57' C58' 120(3) . . ?
C57' C58' C53' 120.0 . . ?
F13 C59 C55 112.2(14) . . ?
F14 C59 F13 102.3(15) . . ?
F14 C59 F15 106.7(18) . . ?
F14 C59 C55 116.7(16) . . ?
F15 C59 F13 108.1(16) . . ?
F15 C59 C55 110.2(15) . . ?
F13' C59' F14' 90(3) . . ?
F13' C59' F15' 104.9(15) . . ?
F13' C59' C55' 114(3) . . ?
F15' C59' F14' 102(3) . . ?
C55' C59' F14' 122(3) . . ?
C55' C59' F15' 119(3) . . ?
F16 C60 F17 106.3(18) . . ?
F16 C60 F18 110(3) . . ?
F16 C60 C57 115(2) . . ?
F17 C60 C57 108(2) . . ?
F18 C60 F17 101(2) . . ?
F18 C60 C57 114.0(19) . . ?
F16' C60' F17' 104.3(16) . . ?
F16' C60' F18' 104.3(16) . . ?
F17' C60' F18' 104.6(16) . . ?
C57' C60' F16' 115(5) . . ?
C57' C60' F17' 108(5) . . ?
C57' C60' F18' 120(4) . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C68 120.6(11) . . ?
C66 C65 C68 119.2(11) . . ?
C65 C66 C61 120.0 . . ?
C66 C61 B1 121.1(11) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B1 118.9(11) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C67 117.9(14) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C67 121.9(14) . . ?
C65' C64' C63' 120.0 . . ?
C64' C65' C68' 116(3) . . ?
C66' C65' C64' 120.0 . . ?
C66' C65' C68' 124(3) . . ?
C65' C66' C61' 120.0 . . ?
C66' C61' B1' 116(2) . . ?
C62' C61' C66' 120.0 . . ?
C62' C61' B1' 123(2) . . ?
C61' C62' C63' 120.0 . . ?
C64' C63' C67' 122(3) . . ?
C62' C63' C64' 120.0 . . ?
C62' C63' C67' 118(3) . . ?
F19 C67 F20 109(2) . . ?
F19 C67 C63 115(2) . . ?
F20 C67 C63 111(2) . . ?
F21 C67 F19 107(3) . . ?
F21 C67 F20 105(2) . . ?
F21 C67 C63 109(2) . . ?
F19' C67' C63' 112(3) . . ?
F20' C67' F19' 104.2(16) . . ?
F20' C67' F21' 105.5(16) . . ?
F20' C67' C63' 112(3) . . ?
F21' C67' F19' 105.0(16) . . ?
F21' C67' C63' 117(3) . . ?
F22 C68 C65 112.6(15) . . ?
F23 C68 F22 106.7(16) . . ?
F23 C68 F24 105.6(15) . . ?
F23 C68 C65 113.8(15) . . ?
F24 C68 F22 104.5(16) . . ?
F24 C68 C65 112.9(16) . . ?
F22' C68' F23' 100(3) . . ?
F22' C68' F24' 95(3) . . ?
F22' C68' C65' 113(3) . . ?
F23' C68' C65' 119(3) . . ?
F24' C68' F23' 105(3) . . ?
F24' C68' C65' 121(3) . . ?
C37 B1 C45 112.1(15) . . ?
C37 B1 C53 112.2(14) . . ?
C53 B1 C45 103.5(15) . . ?
C61 B1 C37 104.3(14) . . ?
C61 B1 C45 112.9(15) . . ?
C61 B1 C53 112.1(14) . . ?
C37' B1' C53' 111(2) . . ?
C37' B1' C61' 111(2) . . ?
C45' B1' C37' 109(2) . . ?
C45' B1' C53' 109(2) . . ?
C45' B1' C61' 110(2) . . ?
C53' B1' C61' 108(2) . . ?
C42* C41* C40* 120.0 . . ?
C42* C41* C44* 121.9(18) . . ?
C40* C41* C44* 117.9(18) . . ?
C41* C42* C37* 120.0 . . ?
C42* C37* B1* 120.3(14) . . ?
C38* C37* C42* 120.0 . . ?
C38* C37* B1* 119.5(14) . . ?
C37* C38* C39* 120.0 . . ?
C38* C39* C43* 117.4(15) . . ?
C40* C39* C38* 120.0 . . ?
C40* C39* C43* 122.6(15) . . ?
C39* C40* C41* 120.0 . . ?
F1* C43* F2* 107.3(14) . . ?
F1* C43* F3* 105.4(13) . . ?
F1* C43* C39* 114.9(16) . . ?
F2* C43* C39* 113(2) . . ?
F3* C43* F2* 101.5(13) . . ?
F3* C43* C39* 113.9(17) . . ?
F4* C44* F5* 110(3) . . ?
F4* C44* F6* 111(3) . . ?
F4* C44* C41* 116(3) . . ?
F5* C44* C41* 107(3) . . ?
F6* C44* F5* 102(3) . . ?
F6* C44* C41* 110(3) . . ?
C47* C48* C49* 120.0 . . ?
C48* C47* C51* 119.6(12) . . ?
C46* C47* C48* 120.0 . . ?
C46* C47* C51* 120.4(12) . . ?
C47* C46* C45* 120.0 . . ?
C46* C45* B1* 119.0(13) . . ?
C50* C45* C46* 120.0 . . ?
C50* C45* B1* 120.8(12) . . ?
C49* C50* C45* 120.0 . . ?
C48* C49* C52* 120.1(18) . . ?
C50* C49* C48* 120.0 . . ?
C50* C49* C52* 119.8(18) . . ?
F7* C51* F8* 104.0(18) . . ?
F7* C51* C47* 113.1(18) . . ?
F8* C51* C47* 113.7(16) . . ?
F9* C51* F7* 104.3(19) . . ?
F9* C51* F8* 109(2) . . ?
F9* C51* C47* 111.8(17) . . ?
F10* C52* F11* 105(3) . . ?
F10* C52* C49* 110(3) . . ?
F11* C52* C49* 103(3) . . ?
F12* C52* F10* 113(3) . . ?
F12* C52* F11* 113(3) . . ?
F12* C52* C49* 113(3) . . ?
C58* C53* C54* 120.0 . . ?
C58* C53* B1* 121.9(11) . . ?
C54* C53* B1* 117.9(11) . . ?
C57* C58* C53* 120.0 . . ?
C58* C57* C56* 120.0 . . ?
C58* C57* C60* 119.3(13) . . ?
C56* C57* C60* 120.7(14) . . ?
C55* C56* C57* 120.0 . . ?
C56* C55* C54* 120.0 . . ?
C56* C55* C59* 120.5(12) . . ?
C54* C55* C59* 119.5(12) . . ?
C55* C54* C53* 120.0 . . ?
F13* C59* F14* 105.0(14) . . ?
F13* C59* F15* 107.8(14) . . ?
F13* C59* C55* 116.5(16) . . ?
F14* C59* C55* 108.5(17) . . ?
F15* C59* F14* 103.7(14) . . ?
F15* C59* C55* 114.2(16) . . ?
F16* C60* F17* 103(2) . . ?
F16* C60* C57* 109(2) . . ?
F17* C60* C57* 112(2) . . ?
F18* C60* F16* 115(3) . . ?
F18* C60* F17* 109(2) . . ?
F18* C60* C57* 110(2) . . ?
C66* C61* C62* 120.0 . . ?
C66* C61* B1* 122.7(11) . . ?
C62* C61* B1* 117.2(11) . . ?
C65* C66* C61* 120.0 . . ?
C66* C65* C64* 120.0 . . ?
C66* C65* C68* 119.0(13) . . ?
C64* C65* C68* 120.9(13) . . ?
C63* C64* C65* 120.0 . . ?
C64* C63* C62* 120.0 . . ?
C64* C63* C67* 117.8(12) . . ?
C62* C63* C67* 122.1(12) . . ?
C63* C62* C61* 120.0 . . ?
F19* C67* F21* 105(2) . . ?
F19* C67* C63* 111.1(19) . . ?
F20* C67* F19* 105(2) . . ?
F20* C67* F21* 108.2(19) . . ?
F20* C67* C63* 113.9(19) . . ?
F21* C67* C63* 112.7(19) . . ?
F22* C68* F23* 105.2(17) . . ?
F22* C68* C65* 113.7(16) . . ?
F23* C68* C65* 113.3(16) . . ?
F24* C68* F22* 107.6(16) . . ?
F24* C68* F23* 104.8(16) . . ?
F24* C68* C65* 111.6(17) . . ?
C37* B1* C45* 110.0(15) . . ?
C37* B1* C53* 112.9(17) . . ?
C37* B1* C61* 108.5(15) . . ?
C45* B1* C61* 108.6(16) . . ?
C53* B1* C45* 110.6(15) . . ?
C53* B1* C61* 106.1(14) . . ?
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 Co2 2.8635(14) . ?
Co1 P1 2.231(2) . ?
Co1 N1 1.928(6) . ?
Co1 N2 1.822(6) . ?
Co1 N3 1.947(5) . ?
Co1 C36 1.916(7) . ?
Co2 N4 1.913(6) . ?
Co2 N5 1.807(6) . ?
Co2 N6 1.924(6) . ?
Co2 N7 1.933(6) 3_656 ?
P1 C33 1.825(8) . ?
P1 C34 1.825(9) . ?
P1 C35 1.825(8) . ?
N1 C1 1.330(9) . ?
N1 C20 1.457(9) . ?
N2 C2 1.344(9) . ?
N2 C6 1.377(8) . ?
N3 C7 1.328(9) . ?
N3 C8 1.456(9) . ?
N4 C10 1.454(9) . ?
N4 C11 1.322(9) . ?
N5 C12 1.384(9) . ?
N5 C16 1.342(9) . ?
N6 C17 1.306(9) . ?
N6 C18 1.476(9) . ?
N7 C36 1.145(8) . ?
C1 C2 1.424(10) . ?
C1 C21 1.502(10) . ?
C2 C3 1.391(10) . ?
C3 C4 1.397(10) . ?
C4 C5 1.396(11) . ?
C4 C22 1.529(10) . ?
C5 C6 1.384(10) . ?
C6 C7 1.433(10) . ?
C7 C26 1.494(9) . ?
C8 C9 1.540(10) . ?
C9 C10 1.538(10) . ?
C11 C12 1.428(10) . ?
C11 C27 1.497(10) . ?
C12 C13 1.396(10) . ?
C13 C14 1.394(11) . ?
C14 C15 1.394(11) . ?
C14 C28 1.523(11) . ?
C15 C16 1.382(10) . ?
C16 C17 1.458(10) . ?
C17 C32 1.504(11) . ?
C18 C19 1.524(12) . ?
C19 C20 1.533(11) . ?
C22 C23 1.521(14) . ?
C22 C24 1.511(13) . ?
C22 C25 1.517(14) . ?
C28 C29 1.541(13) . ?
C28 C30 1.536(13) . ?
C28 C31 1.531(12) . ?
F1 C43 1.28(3) . ?
F1' C43' 1.322(15) . ?
F2 C43 1.33(3) . ?
F2' C43' 1.334(15) . ?
F3 C43 1.29(3) . ?
F3' C43' 1.328(15) . ?
F4 C44 1.29(3) . ?
F4' C44' 1.32(7) . ?
F5 C44 1.40(3) . ?
F5' C44' 1.34(6) . ?
F6 C44 1.34(3) . ?
F6' C44' 1.27(7) . ?
F7 C51 1.322(14) . ?
F7' C51' 1.40(6) . ?
F8 C51 1.335(13) . ?
F8' C51' 1.30(6) . ?
F9 C51 1.344(14) . ?
F9' C51' 1.30(6) . ?
F10 C52 1.30(4) . ?
F10' C52' 1.329(15) . ?
F11 C52 1.33(5) . ?
F11' C52' 1.331(15) . ?
F12 C52 1.31(4) . ?
F12' C52' 1.322(15) . ?
F13 C59 1.357(13) . ?
F13' C59' 1.326(15) . ?
F14 C59 1.315(13) . ?
F14' C59' 1.335(15) . ?
F15 C59 1.316(14) . ?
F15' C59' 1.332(15) . ?
F16 C60 1.27(3) . ?
F16' C60' 1.330(15) . ?
F17 C60 1.38(3) . ?
F17' C60' 1.330(15) . ?
F18 C60 1.29(3) . ?
F18' C60' 1.330(15) . ?
F19 C67 1.28(3) . ?
F19' C67' 1.328(15) . ?
F20 C67 1.33(3) . ?
F20' C67' 1.321(15) . ?
F21 C67 1.27(3) . ?
F21' C67' 1.324(15) . ?
F22 C68 1.341(14) . ?
F22' C68' 1.334(15) . ?
F23 C68 1.321(13) . ?
F23' C68' 1.335(15) . ?
F24 C68 1.339(13) . ?
F24' C68' 1.335(15) . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C41 C44 1.49(3) . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 B1 1.66(2) . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C43 1.54(3) . ?
C42' C37' 1.3900 . ?
C42' C41' 1.3900 . ?
C37' C38' 1.3900 . ?
C37' B1' 1.69(3) . ?
C38' C39' 1.3900 . ?
C39' C40' 1.3900 . ?
C39' C43' 1.44(4) . ?
C40' C41' 1.3900 . ?
C41' C44' 1.46(6) . ?
C46' C47' 1.3900 . ?
C46' C45' 1.3900 . ?
C47' C48' 1.3900 . ?
C47' C51' 1.43(6) . ?
C48' C49' 1.3900 . ?
C49' C50' 1.3900 . ?
C49' C52' 1.39(5) . ?
C50' C45' 1.3900 . ?
C45' B1' 1.68(3) . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C49 C52 1.61(3) . ?
C50 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 B1 1.70(3) . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 C51 1.49(3) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 B1 1.69(2) . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C59 1.45(2) . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 C60 1.50(3) . ?
C53' C54' 1.3900 . ?
C53' C58' 1.3900 . ?
C53' B1' 1.69(3) . ?
C54' C55' 1.3900 . ?
C55' C56' 1.3900 . ?
C55' C59' 1.33(4) . ?
C56' C57' 1.3900 . ?
C57' C58' 1.3900 . ?
C57' C60' 1.22(5) . ?
C64 C65 1.3900 . ?
C64 C63 1.3900 . ?
C65 C66 1.3900 . ?
C65 C68 1.47(2) . ?
C66 C61 1.3900 . ?
C61 C62 1.3900 . ?
C61 B1 1.66(2) . ?
C62 C63 1.3900 . ?
C63 C67 1.51(3) . ?
C64' C65' 1.3900 . ?
C64' C63' 1.3900 . ?
C65' C66' 1.3900 . ?
C65' C68' 1.43(5) . ?
C66' C61' 1.3900 . ?
C61' C62' 1.3900 . ?
C61' B1' 1.71(3) . ?
C62' C63' 1.3900 . ?
C63' C67' 1.52(4) . ?
F1* C43* 1.308(13) . ?
F2* C43* 1.338(14) . ?
F3* C43* 1.330(13) . ?
F4* C44* 1.38(5) . ?
F5* C44* 1.40(4) . ?
F6* C44* 1.39(4) . ?
F7* C51* 1.332(14) . ?
F8* C51* 1.339(14) . ?
F9* C51* 1.320(14) . ?
F10* C52* 1.29(4) . ?
F11* C52* 1.37(4) . ?
F12* C52* 1.21(4) . ?
F13* C59* 1.310(14) . ?
F14* C59* 1.334(14) . ?
F15* C59* 1.325(14) . ?
F16* C60* 1.30(3) . ?
F17* C60* 1.30(3) . ?
F18* C60* 1.27(3) . ?
F19* C67* 1.34(3) . ?
F20* C67* 1.32(3) . ?
F21* C67* 1.35(2) . ?
F22* C68* 1.35(3) . ?
F23* C68* 1.35(2) . ?
F24* C68* 1.35(2) . ?
C41* C42* 1.3900 . ?
C41* C40* 1.3900 . ?
C41* C44* 1.51(3) . ?
C42* C37* 1.3900 . ?
C37* C38* 1.3900 . ?
C37* B1* 1.66(3) . ?
C38* C39* 1.3900 . ?
C39* C40* 1.3900 . ?
C39* C43* 1.45(2) . ?
C48* C47* 1.3900 . ?
C48* C49* 1.3900 . ?
C47* C46* 1.3900 . ?
C47* C51* 1.48(3) . ?
C46* C45* 1.3900 . ?
C45* C50* 1.3900 . ?
C45* B1* 1.70(3) . ?
C50* C49* 1.3900 . ?
C49* C52* 1.55(4) . ?
C53* C58* 1.3900 . ?
C53* C54* 1.3900 . ?
C53* B1* 1.68(3) . ?
C58* C57* 1.3900 . ?
C57* C56* 1.3900 . ?
C57* C60* 1.57(3) . ?
C56* C55* 1.3900 . ?
C55* C54* 1.3900 . ?
C55* C59* 1.46(2) . ?
C61* C66* 1.3900 . ?
C61* C62* 1.3900 . ?
C61* B1* 1.74(3) . ?
C66* C65* 1.3900 . ?
C65* C64* 1.3900 . ?
C65* C68* 1.47(2) . ?
C64* C63* 1.3900 . ?
C63* C62* 1.3900 . ?
C63* C67* 1.46(3) . ?
