#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:59:14 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703666.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_7703666
loop_
_publ_author_name
'Akai, Takuya'
'Kondo, Mio'
'Lee, Sze Koon'
'Izu, Hitoshi'
'Enomoto, Takafumi'
'Okamura, Masaya'
'Saga, Yutaka'
'Masaoka, Shigeyuki'
_publ_section_title
;
 Effect of metal ion substitution on the catalytic activity of a
 pentanuclear metal complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1384
_journal_page_last               1387
_journal_paper_doi               10.1039/c9dt04684d
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C78 H55 Co5 N24 O, 3(B F4), 2(C4 H4 O), C2 H3 N, O H2'
_chemical_formula_sum            'C88 H80 B3 Co5 F12 N25 O4'
_chemical_formula_weight         2106.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-06T17:54:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-24 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2146(6)
_cell_length_b                   22.3485(8)
_cell_length_c                   26.8017(12)
_cell_measurement_reflns_used    13016
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.422
_cell_measurement_theta_min      2.282
_cell_measurement_wavelength     0.71073
_cell_volume                     8910.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  17.00   0.25    5.00    --   13.76 -31.00  24.00  300
  2  ω     -8.00  88.00   0.25    5.00    --   13.76  31.00-175.00  384
  3  ω    -89.00 -53.00   0.25    5.00    --   -9.86 179.00-150.00  144
  4  ω    -87.00 -59.00   0.25    5.00    --   -9.86 179.00-180.00  112
  5  ω     -7.00  20.00   0.25    5.00    --   13.76  57.00  30.00  108
  6  ω     50.00  86.00   0.25    5.00    --   13.76  57.00  30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0407151000
_diffrn_orient_matrix_UB_12      -0.0030954000
_diffrn_orient_matrix_UB_13      0.0086779000
_diffrn_orient_matrix_UB_21      -0.0241237000
_diffrn_orient_matrix_UB_22      0.0121809000
_diffrn_orient_matrix_UB_23      -0.0232892000
_diffrn_orient_matrix_UB_31      -0.0057893000
_diffrn_orient_matrix_UB_32      -0.0291528000
_diffrn_orient_matrix_UB_33      -0.0107079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.4248
_diffrn_reflns_theta_max         27.4826
_diffrn_reflns_theta_min         2.0560
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         20425
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0962P)²+19.1711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.228
_reflns_Friedel_coverage         0
_reflns_number_gt                11218
_reflns_number_total             20425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04684d2.cif
_cod_data_source_block           Co_5_OH_bpp_6_BF4_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703666
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_oxdiff_exptl_absorpt_empirical_full_max 1.387
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
C1 C 0.8637(4) 0.0333(3) 0.0877(2) 0.0414(14) Uani 1 1 d . . . . .
H1 H 0.8199 0.0339 0.0567 0.05 Uiso 1 1 calc R U . . .
C2 C 0.9519(4) 0.0396(3) 0.0850(3) 0.0459(15) Uani 1 1 d . . . . .
H2 H 0.9684 0.0444 0.053 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0169(4) 0.0389(3) 0.1298(3) 0.0466(15) Uani 1 1 d . . . . .
H3 H 1.0786 0.0439 0.1291 0.056 Uiso 1 1 calc R U . . .
C4 C 0.9900(4) 0.0309(3) 0.1757(2) 0.0415(14) Uani 1 1 d . . . . .
H4 H 1.0334 0.0295 0.2069 0.05 Uiso 1 1 calc R U . . .
C5 C 0.8988(4) 0.0247(2) 0.1757(2) 0.0355(12) Uani 1 1 d . . . . .
C6 C 0.8649(4) 0.0168(2) 0.2220(2) 0.0323(12) Uani 1 1 d . . . . .
C7 C 0.9081(4) 0.0135(2) 0.2726(2) 0.0347(12) Uani 1 1 d . . . . .
H7 H 0.9709 0.0148 0.2863 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8398(4) 0.0077(2) 0.2985(2) 0.0353(12) Uani 1 1 d . . . . .
C9 C 0.8370(4) 0.0003(2) 0.3524(2) 0.0369(13) Uani 1 1 d . . . . .
C10 C 0.9123(4) -0.0120(3) 0.3903(2) 0.0455(15) Uani 1 1 d . . . . .
H10 H 0.9703 -0.0136 0.3824 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9013(5) -0.0220(3) 0.4399(2) 0.0511(16) Uani 1 1 d . . . . .
H11 H 0.9515 -0.0321 0.4661 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8177(5) -0.0171(3) 0.4504(3) 0.0552(17) Uani 1 1 d . . . . .
H12 H 0.8092 -0.0227 0.4842 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7448(5) -0.0036(3) 0.4109(2) 0.0471(15) Uani 1 1 d . . . . .
H13 H 0.6867 -0.0002 0.4184 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7464(4) -0.1075(3) 0.1017(2) 0.0413(14) Uani 1 1 d . . . . .
H14 H 0.7995 -0.0885 0.0964 0.05 Uiso 1 1 calc R U . . .
C15 C 0.7311(4) -0.1658(3) 0.0862(2) 0.0454(15) Uani 1 1 d . . . . .
H15 H 0.7726 -0.186 0.0702 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6552(4) -0.1948(3) 0.0940(2) 0.0460(15) Uani 1 1 d . . . . .
H16 H 0.6433 -0.235 0.0833 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5969(4) -0.1637(3) 0.1179(2) 0.0429(14) Uani 1 1 d . . . . .
H17 H 0.545 -0.1829 0.1248 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6147(4) -0.1045(2) 0.1316(2) 0.0355(12) Uani 1 1 d . . . . .
C19 C 0.5533(4) -0.0668(2) 0.1535(2) 0.0340(12) Uani 1 1 d . . . . .
C20 C 0.4720(4) -0.0791(2) 0.1670(2) 0.0347(12) Uani 1 1 d . . . . .
H20 H 0.441 -0.1162 0.1647 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4465(4) -0.0251(2) 0.1843(2) 0.0359(13) Uani 1 1 d . . . . .
C22 C 0.3703(4) -0.0055(3) 0.2056(2) 0.0378(13) Uani 1 1 d . . . . .
C23 C 0.2963(4) -0.0422(3) 0.2071(2) 0.0470(15) Uani 1 1 d . . . . .
H23 H 0.2933 -0.0818 0.1941 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2283(4) -0.0193(3) 0.2279(3) 0.0512(16) Uani 1 1 d . . . . .
H24 H 0.177 -0.0432 0.2291 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2342(4) 0.0380(3) 0.2470(2) 0.0503(16) Uani 1 1 d . . . . .
H25 H 0.1878 0.0541 0.2617 0.06 Uiso 1 1 calc R U . . .
C26 C 0.3087(4) 0.0712(3) 0.2443(2) 0.0431(14) Uani 1 1 d . . . . .
H26 H 0.3127 0.1109 0.2573 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6304(4) 0.0070(3) 0.0226(2) 0.0416(14) Uani 1 1 d . . . . .
H27 H 0.6417 -0.0346 0.0276 0.05 Uiso 1 1 calc R U . . .
C28 C 0.6027(4) 0.0279(3) -0.0267(2) 0.0480(16) Uani 1 1 d . . . . .
H28 H 0.597 0.0014 -0.0549 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5834(4) 0.0878(3) -0.0342(2) 0.0464(15) Uani 1 1 d . . . . .
H29 H 0.5628 0.1031 -0.0677 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5941(4) 0.1253(3) 0.0072(2) 0.0451(15) Uani 1 1 d . . . . .
H30 H 0.5815 0.1668 0.0027 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6234(4) 0.1016(2) 0.0555(2) 0.0353(12) Uani 1 1 d . . . . .
C32 C 0.6391(4) 0.1392(2) 0.1013(2) 0.0335(12) Uani 1 1 d . . . . .
C33 C 0.6264(4) 0.1989(2) 0.1082(2) 0.0383(13) Uani 1 1 d . . . . .
H33 H 0.606 0.2283 0.0828 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6503(4) 0.2067(2) 0.1606(2) 0.0368(13) Uani 1 1 d . . . . .
C35 C 0.6483(4) 0.2583(2) 0.1936(2) 0.0367(13) Uani 1 1 d . . . . .
C36 C 0.6181(4) 0.3148(2) 0.1759(2) 0.0402(13) Uani 1 1 d . . . . .
H36 H 0.5988 0.3223 0.1404 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6169(4) 0.3596(3) 0.2112(3) 0.0438(14) Uani 1 1 d . . . . .
H37 H 0.5953 0.3983 0.2002 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6467(4) 0.3482(3) 0.2621(2) 0.0409(14) Uani 1 1 d . . . . .
H38 H 0.6483 0.3792 0.2865 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6747(4) 0.2909(3) 0.2778(2) 0.0421(14) Uani 1 1 d . . . . .
H39 H 0.6946 0.2829 0.3132 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3493(4) 0.1836(3) 0.4108(3) 0.0486(15) Uani 1 1 d . . . . .
H40 H 0.3716 0.2233 0.4165 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2678(5) 0.1694(3) 0.4227(3) 0.0573(18) Uani 1 1 d . . . . .
H41 H 0.2351 0.1986 0.4371 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2346(4) 0.1120(3) 0.4135(3) 0.0533(17) Uani 1 1 d . . . . .
H42 H 0.178 0.1015 0.4208 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2839(4) 0.0701(3) 0.3938(2) 0.0476(15) Uani 1 1 d . . . . .
H43 H 0.2625 0.0302 0.3877 0.057 Uiso 1 1 calc R U . . .
C44 C 0.3658(4) 0.0870(3) 0.3827(2) 0.0394(13) Uani 1 1 d . . . . .
C45 C 0.4231(4) 0.0455(3) 0.3625(2) 0.0392(13) Uani 1 1 d . . . . .
C46 C 0.4110(4) -0.0141(3) 0.3465(2) 0.0396(13) Uani 1 1 d . . . . .
H46 H 0.3614 -0.0395 0.3473 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4885(4) -0.0272(2) 0.3292(2) 0.0362(13) Uani 1 1 d . . . . .
C48 C 0.5197(4) -0.0793(3) 0.3064(2) 0.0416(14) Uani 1 1 d . . . . .
C49 C 0.4770(5) -0.1359(3) 0.3024(3) 0.0502(16) Uani 1 1 d . . . . .
H49 H 0.4235 -0.1415 0.3149 0.06 Uiso 1 1 calc R U . . .
C50 C 0.5135(5) -0.1826(3) 0.2804(3) 0.0529(17) Uani 1 1 d . . . . .
H50 H 0.4849 -0.2206 0.2771 0.064 Uiso 1 1 calc R U . . .
C51 C 0.5924(5) -0.1742(3) 0.2630(3) 0.0498(16) Uani 1 1 d . . . . .
H51 H 0.6195 -0.2063 0.2485 0.06 Uiso 1 1 calc R U . . .
C52 C 0.6303(4) -0.1177(3) 0.2676(2) 0.0441(14) Uani 1 1 d . . . . .
H52 H 0.6837 -0.1115 0.2552 0.053 Uiso 1 1 calc R U . . .
C53 C 0.5499(4) 0.2783(3) 0.4372(3) 0.0529(17) Uani 1 1 d . . . . .
H53 H 0.5699 0.2539 0.4665 0.063 Uiso 1 1 calc R U . . .
C54 C 0.5446(5) 0.3388(3) 0.4443(3) 0.062(2) Uani 1 1 d . . . . .
H54 H 0.5611 0.3557 0.4774 0.074 Uiso 1 1 calc R U . . .
C55 C 0.5145(5) 0.3747(3) 0.4020(3) 0.065(2) Uani 1 1 d . . . . .
H55 H 0.5094 0.4167 0.4055 0.078 Uiso 1 1 calc R U . . .
C56 C 0.4921(5) 0.3478(3) 0.3542(3) 0.0566(18) Uani 1 1 d . . . . .
H56 H 0.4719 0.3715 0.3246 0.068 Uiso 1 1 calc R U . . .
C57 C 0.4993(4) 0.2859(3) 0.3497(3) 0.0423(14) Uani 1 1 d . . . . .
C58 C 0.4788(4) 0.2550(3) 0.3011(2) 0.0399(13) Uani 1 1 d . . . . .
C59 C 0.4509(4) 0.2742(3) 0.2514(2) 0.0413(14) Uani 1 1 d . . . . .
H59 H 0.4365 0.3139 0.2397 0.05 Uiso 1 1 calc R U . . .
C60 C 0.4487(4) 0.2233(3) 0.2226(2) 0.0405(13) Uani 1 1 d . . . . .
C61 C 0.4280(4) 0.2111(3) 0.1680(2) 0.0428(14) Uani 1 1 d . . . . .
C62 C 0.3980(4) 0.2540(3) 0.1305(3) 0.0519(16) Uani 1 1 d . . . . .
H62 H 0.3906 0.2945 0.1396 0.062 Uiso 1 1 calc R U . . .
C63 C 0.3794(5) 0.2364(3) 0.0803(3) 0.0568(18) Uani 1 1 d . . . . .
H63 H 0.3595 0.2653 0.0543 0.068 Uiso 1 1 calc R U . . .
C64 C 0.3891(5) 0.1784(3) 0.0670(3) 0.0540(17) Uani 1 1 d . . . . .
H64 H 0.375 0.1662 0.0323 0.065 Uiso 1 1 calc R U . . .
C65 C 0.4204(4) 0.1376(3) 0.1058(2) 0.0483(15) Uani 1 1 d . . . . .
H65 H 0.4279 0.097 0.0971 0.058 Uiso 1 1 calc R U . . .
C66 C 0.5551(5) 0.1250(4) 0.4930(3) 0.065(2) Uani 1 1 d . . . . .
H66 H 0.4913 0.1252 0.4863 0.078 Uiso 1 1 calc R U . . .
C67 C 0.6032(6) 0.1139(5) 0.5424(3) 0.085(3) Uani 1 1 d . . . . .
H67 H 0.5722 0.1072 0.5692 0.102 Uiso 1 1 calc R U . . .
C68 C 0.6941(6) 0.1127(4) 0.5522(3) 0.070(2) Uani 1 1 d . . . . .
H68 H 0.727 0.1047 0.5858 0.084 Uiso 1 1 calc R U . . .
C69 C 0.7384(5) 0.1231(3) 0.5134(2) 0.0534(17) Uani 1 1 d . . . . .
H69 H 0.8023 0.123 0.5196 0.064 Uiso 1 1 calc R U . . .
C70 C 0.6872(4) 0.1339(3) 0.4643(2) 0.0427(14) Uani 1 1 d . . . . .
C71 C 0.7285(4) 0.1438(2) 0.4207(2) 0.0375(13) Uani 1 1 d . . . . .
C72 C 0.8169(4) 0.1428(2) 0.4152(2) 0.0384(13) Uani 1 1 d . . . . .
H72 H 0.8694 0.1367 0.441 0.046 Uiso 1 1 calc R U . . .
C73 C 0.8114(4) 0.1528(2) 0.3632(2) 0.0356(12) Uani 1 1 d . . . . .
C74 C 0.8768(4) 0.1548(2) 0.3313(2) 0.0360(12) Uani 1 1 d . . . . .
C75 C 0.9693(4) 0.1549(3) 0.3499(3) 0.0471(15) Uani 1 1 d . . . . .
H75 H 0.9935 0.1527 0.3855 0.056 Uiso 1 1 calc R U . . .
C76 C 1.0252(4) 0.1584(3) 0.3159(3) 0.0496(16) Uani 1 1 d . . . . .
H76 H 1.0885 0.1591 0.328 0.06 Uiso 1 1 calc R U . . .
C77 C 0.9892(4) 0.1608(3) 0.2643(2) 0.0436(14) Uani 1 1 d . . . . .
H77 H 1.0273 0.1634 0.2404 0.052 Uiso 1 1 calc R U . . .
C78 C 0.8966(4) 0.1594(2) 0.2477(2) 0.0381(13) Uani 1 1 d . . . . .
H78 H 0.8716 0.1604 0.2121 0.046 Uiso 1 1 calc R U . . .
C79 C 0.2234(7) 0.2495(8) 0.2845(5) 0.169(8) Uani 1 1 d . . . . .
H79A H 0.1666 0.2671 0.289 0.253 Uiso 1 1 calc R U . . .
H79B H 0.2733 0.276 0.2993 0.253 Uiso 1 1 calc R U . . .
H79C H 0.2319 0.2105 0.3016 0.253 Uiso 1 1 calc R U . . .
C80 C 0.2210(7) 0.2416(6) 0.2309(6) 0.129(5) Uani 1 1 d . . . . .
H80A H 0.2315 0.2809 0.216 0.155 Uiso 1 1 calc R U . . .
H80B H 0.2707 0.2147 0.2269 0.155 Uiso 1 1 calc R U . . .
C81 C 0.1479(11) 0.1956(6) 0.1567(6) 0.158(7) Uani 1 1 d D . . . .
H81A H 0.2077 0.1774 0.1581 0.19 Uiso 1 1 calc R U . . .
H81B H 0.1018 0.164 0.1472 0.19 Uiso 1 1 calc R U . . .
C82 C 0.1328(10) 0.2418(6) 0.1194(5) 0.156(6) Uani 1 1 d D . . . .
H82A H 0.068 0.2472 0.1069 0.234 Uiso 1 1 calc R U . . .
H82B H 0.1609 0.2309 0.091 0.234 Uiso 1 1 calc R U . . .
H82C H 0.1592 0.2793 0.1348 0.234 Uiso 1 1 calc R U . . .
C83 C 0.7804(8) 0.1206(8) -0.0914(4) 0.176(8) Uani 1 1 d . . . . .
H83A H 0.7425 0.1553 -0.1034 0.263 Uiso 1 1 calc R U . . .
H83B H 0.7446 0.084 -0.0984 0.263 Uiso 1 1 calc R U . . .
H83C H 0.8304 0.119 -0.1093 0.263 Uiso 1 1 calc R U . . .
C84 C 0.8159(7) 0.1259(5) -0.0366(4) 0.099(3) Uani 1 1 d . . . . .
H84A H 0.7833 0.0994 -0.0171 0.119 Uiso 1 1 calc R U . . .
H84B H 0.8808 0.1164 -0.0278 0.119 Uiso 1 1 calc R U . . .
C85 C 0.8207(15) 0.2014(7) 0.0293(7) 0.283(17) Uani 1 1 d D . . . .
H85A H 0.7735 0.2292 0.0356 0.34 Uiso 1 1 calc R U . . .
H85B H 0.8146 0.164 0.0481 0.34 Uiso 1 1 calc R U . . .
C86 C 0.9057(17) 0.2272(17) 0.0515(11) 0.42(3) Uani 1 1 d D . . . .
H86A H 0.9487 0.2184 0.03 0.634 Uiso 1 1 calc R U . . .
H86B H 0.9275 0.2103 0.0856 0.634 Uiso 1 1 calc R U . . .
H86C H 0.8991 0.2707 0.0542 0.634 Uiso 1 1 calc R U . . .
C87 C 0.8414(9) 0.3581(6) 0.0763(6) 0.126(5) Uani 1 1 d . . . . .
C88 C 0.7766(9) 0.3366(6) 0.1040(5) 0.140(5) Uani 1 1 d . . . . .
H88A H 0.7791 0.3612 0.1345 0.21 Uiso 1 1 calc R U . . .
H88B H 0.7903 0.2949 0.1141 0.21 Uiso 1 1 calc R U . . .
H88C H 0.7163 0.3389 0.0822 0.21 Uiso 1 1 calc R U . . .
N1 N 0.8349(3) 0.02617(19) 0.13151(17) 0.0345(10) Uani 1 1 d . . . . .
N2 N 0.7754(3) 0.01358(19) 0.21779(17) 0.0329(10) Uani 1 1 d . . . . .
N3 N 0.7595(3) 0.00781(19) 0.26530(18) 0.0339(10) Uani 1 1 d . . . . .
N4 N 0.7541(3) 0.0046(2) 0.36274(18) 0.0377(11) Uani 1 1 d . . . . .
N5 N 0.6896(3) -0.0760(2) 0.12411(18) 0.0363(11) Uani 1 1 d . . . . .
N6 N 0.5761(3) -0.00894(19) 0.16260(17) 0.0338(10) Uani 1 1 d . . . . .
N7 N 0.5100(3) 0.01755(19) 0.18152(17) 0.0343(10) Uani 1 1 d . . . . .
N8 N 0.3761(3) 0.0504(2) 0.22423(17) 0.0365(11) Uani 1 1 d . . . . .
N9 N 0.6422(3) 0.0428(2) 0.06370(17) 0.0351(10) Uani 1 1 d . . . . .
N10 N 0.6722(3) 0.11161(19) 0.14678(17) 0.0331(10) Uani 1 1 d . . . . .
N11 N 0.6786(3) 0.1542(2) 0.18297(17) 0.0346(10) Uani 1 1 d . . . . .
N12 N 0.6741(3) 0.24644(19) 0.24399(17) 0.0325(10) Uani 1 1 d . . . . .
N13 N 0.3981(3) 0.1431(2) 0.39116(19) 0.0432(12) Uani 1 1 d . . . . .
N14 N 0.5028(3) 0.0667(2) 0.35416(18) 0.0389(11) Uani 1 1 d . . . . .
N15 N 0.5432(3) 0.0211(2) 0.33424(17) 0.0375(11) Uani 1 1 d . . . . .
N16 N 0.5958(3) -0.07156(19) 0.28840(18) 0.0368(11) Uani 1 1 d . . . . .
N17 N 0.5286(3) 0.2513(2) 0.3915(2) 0.0455(12) Uani 1 1 d . . . . .
N18 N 0.4912(3) 0.1950(2) 0.30227(19) 0.0401(11) Uani 1 1 d . . . . .
N19 N 0.4722(3) 0.1755(2) 0.25360(18) 0.0372(11) Uani 1 1 d . . . . .
N20 N 0.4404(3) 0.1537(2) 0.15519(18) 0.0372(11) Uani 1 1 d . . . . .
N21 N 0.5972(4) 0.1353(2) 0.45479(19) 0.0481(13) Uani 1 1 d . . . . .
N22 N 0.6716(3) 0.1532(2) 0.37444(17) 0.0355(10) Uani 1 1 d . . . . .
N23 N 0.7229(3) 0.1590(2) 0.33961(17) 0.0346(10) Uani 1 1 d . . . . .
N24 N 0.8411(3) 0.15665(19) 0.28083(18) 0.0361(11) Uani 1 1 d . . . . .
N25 N 0.8930(9) 0.3796(7) 0.0553(6) 0.193(6) Uani 1 1 d . . . . .
O1 O 0.6125(3) 0.0903(2) 0.2619(2) 0.0632(14) Uani 1 1 d . . . . .
H1A H 0.5912 0.108 0.2915 0.076 Uiso 1 1 calc R U . . .
O2 O 0.1438(5) 0.2190(3) 0.2046(3) 0.103(2) Uani 1 1 d . . . . .
O3 O 0.8003(8) 0.1866(4) -0.0275(4) 0.166(4) Uani 1 1 d . . . . .
O4 O 0.6158(6) 0.2158(4) -0.0942(4) 0.145(3) Uani 1 1 d . . . . .
F1 F 0.4261(3) 0.41803(17) 0.22446(16) 0.0590(10) Uani 1 1 d . . . . .
F2 F 0.4153(3) 0.40200(19) 0.13977(17) 0.0718(12) Uani 1 1 d . . . . .
F3 F 0.3797(3) 0.49233(18) 0.16771(17) 0.0691(12) Uani 1 1 d . . . . .
F4 F 0.2889(3) 0.4120(2) 0.17087(17) 0.0727(12) Uani 1 1 d . . . . .
F5 F 0.2460(4) 0.0474(3) 0.0916(2) 0.1104(19) Uani 1 1 d . . . . .
F6 F 0.2353(4) 0.0792(2) 0.01199(19) 0.0929(16) Uani 1 1 d . . . . .
F7 F 0.1325(4) 0.1062(3) 0.0573(2) 0.0989(17) Uani 1 1 d . . . . .
F8 F 0.1344(4) 0.0142(3) 0.0298(2) 0.126(2) Uani 1 1 d . . . . .
F9 F 0.6357(5) 0.3009(5) 1.0078(4) 0.211(5) Uani 1 1 d . . . . .
F10 F 0.5490(3) 0.37308(19) 0.97135(15) 0.0779(13) Uani 1 1 d . . . . .
F11 F 0.5407(9) 0.3296(3) 1.0439(3) 0.215(6) Uani 1 1 d . . . . .
F12 F 0.5034(5) 0.2788(2) 0.9747(3) 0.140(3) Uani 1 1 d . . . . .
Co1 Co 0.69654(5) 0.01919(3) 0.14320(3) 0.03190(18) Uani 1 1 d . . . . .
Co2 Co 0.53273(5) 0.15599(3) 0.37547(3) 0.0382(2) Uani 1 1 d . . . . .
Co3 Co 0.65068(5) 0.01419(3) 0.29922(3) 0.0366(2) Uani 1 1 d . . . . .
Co4 Co 0.48986(5) 0.09697(3) 0.21564(3) 0.03546(19) Uani 1 1 d . . . . .
Co5 Co 0.70193(5) 0.15658(3) 0.26130(3) 0.03439(19) Uani 1 1 d . . . . .
B1 B 0.3775(6) 0.4310(4) 0.1749(3) 0.056(2) Uani 1 1 d . . . . .
B2 B 0.1884(7) 0.0626(5) 0.0474(3) 0.069(3) Uani 1 1 d . . . . .
B3 B 0.5506(6) 0.3232(4) 0.9994(3) 0.058(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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'
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
N1 C1 C2 124.2(6) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 123.0(5) . . ?
N2 C6 C7 110.2(5) . . ?
N2 C6 C5 118.0(5) . . ?
C7 C6 C5 131.7(5) . . ?
C8 C7 C6 104.4(5) . . ?
C8 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
N3 C8 C7 109.9(5) . . ?
N3 C8 C9 116.2(5) . . ?
C7 C8 C9 133.9(5) . . ?
N4 C9 C10 121.8(6) . . ?
N4 C9 C8 114.6(5) . . ?
C10 C9 C8 123.5(6) . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N4 C13 C12 122.1(6) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 C15 123.1(6) . . ?
N5 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 118.2(6) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 122.2(5) . . ?
N5 C18 C19 114.5(5) . . ?
C17 C18 C19 123.2(5) . . ?
N6 C19 C20 110.6(5) . . ?
N6 C19 C18 117.5(5) . . ?
C20 C19 C18 131.9(5) . . ?
C21 C20 C19 104.1(5) . . ?
C21 C20 H20 127.9 . . ?
C19 C20 H20 127.9 . . ?
N7 C21 C20 109.8(5) . . ?
N7 C21 C22 116.1(5) . . ?
C20 C21 C22 134.1(5) . . ?
N8 C22 C23 121.7(5) . . ?
N8 C22 C21 115.3(5) . . ?
C23 C22 C21 123.0(5) . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
C26 C25 C24 118.4(6) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N8 C26 C25 123.0(6) . . ?
N8 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N9 C27 C28 123.0(6) . . ?
N9 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 118.8(6) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 118.9(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N9 C31 C30 122.6(5) . . ?
N9 C31 C32 115.4(5) . . ?
C30 C31 C32 122.0(5) . . ?
N10 C32 C33 110.9(5) . . ?
N10 C32 C31 117.0(5) . . ?
C33 C32 C31 132.1(5) . . ?
C32 C33 C34 104.3(5) . . ?
C32 C33 H33 127.9 . . ?
C34 C33 H33 127.9 . . ?
N11 C34 C33 109.4(5) . . ?
N11 C34 C35 117.7(5) . . ?
C33 C34 C35 132.9(5) . . ?
N12 C35 C36 121.6(5) . . ?
N12 C35 C34 114.4(5) . . ?
C36 C35 C34 123.9(5) . . ?
C37 C36 C35 118.4(6) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C37 C38 C39 119.3(6) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N12 C39 C38 121.4(6) . . ?
N12 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
N13 C40 C41 122.1(6) . . ?
N13 C40 H40 119 . . ?
C41 C40 H40 119 . . ?
C42 C41 C40 119.0(6) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C43 C42 C41 119.5(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 118.9(6) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
N13 C44 C43 121.9(6) . . ?
N13 C44 C45 115.4(5) . . ?
C43 C44 C45 122.7(5) . . ?
N14 C45 C46 110.1(5) . . ?
N14 C45 C44 117.6(5) . . ?
C46 C45 C44 132.1(5) . . ?
C47 C46 C45 103.8(5) . . ?
C47 C46 H46 128.1 . . ?
C45 C46 H46 128.1 . . ?
N15 C47 C46 110.2(5) . . ?
N15 C47 C48 115.9(5) . . ?
C46 C47 C48 133.8(5) . . ?
N16 C48 C49 120.1(6) . . ?
N16 C48 C47 115.4(5) . . ?
C49 C48 C47 124.5(6) . . ?
C50 C49 C48 119.4(6) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 119.9(6) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 117.8(6) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
N16 C52 C51 123.4(6) . . ?
N16 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
N17 C53 C54 124.0(7) . . ?
N17 C53 H53 118 . . ?
C54 C53 H53 118 . . ?
C53 C54 C55 118.5(7) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C56 118.6(7) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C57 119.9(7) . . ?
C55 C56 H56 120 . . ?
C57 C56 H56 120 . . ?
N17 C57 C56 120.9(6) . . ?
N17 C57 C58 116.1(5) . . ?
C56 C57 C58 122.9(6) . . ?
N18 C58 C59 110.1(5) . . ?
N18 C58 C57 116.7(6) . . ?
C59 C58 C57 133.1(6) . . ?
C60 C59 C58 104.5(5) . . ?
C60 C59 H59 127.8 . . ?
C58 C59 H59 127.8 . . ?
N19 C60 C59 109.7(5) . . ?
N19 C60 C61 116.3(5) . . ?
C59 C60 C61 134.0(6) . . ?
N20 C61 C62 120.8(6) . . ?
N20 C61 C60 114.8(5) . . ?
C62 C61 C60 124.3(6) . . ?
C63 C62 C61 118.6(6) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C64 C63 C62 121.2(6) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 117.9(6) . . ?
C63 C64 H64 121 . . ?
C65 C64 H64 121 . . ?
N20 C65 C64 122.3(6) . . ?
N20 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
N21 C66 C67 121.2(7) . . ?
N21 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C68 C67 C66 120.0(7) . . ?
C68 C67 H67 120 . . ?
C66 C67 H67 120 . . ?
C67 C68 C69 119.6(7) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 118.3(7) . . ?
C68 C69 H69 120.8 . . ?
C70 C69 H69 120.8 . . ?
N21 C70 C69 121.9(6) . . ?
N21 C70 C71 116.0(5) . . ?
C69 C70 C71 122.1(6) . . ?
N22 C71 C72 110.5(5) . . ?
N22 C71 C70 116.9(5) . . ?
C72 C71 C70 132.5(6) . . ?
C71 C72 C73 104.3(5) . . ?
C71 C72 H72 127.8 . . ?
C73 C72 H72 127.8 . . ?
N23 C73 C72 108.9(5) . . ?
N23 C73 C74 117.2(5) . . ?
C72 C73 C74 133.8(5) . . ?
N24 C74 C75 121.5(5) . . ?
N24 C74 C73 114.4(5) . . ?
C75 C74 C73 124.0(5) . . ?
C76 C75 C74 119.0(6) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C75 C76 C77 119.9(6) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 118.9(6) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
N24 C78 C77 121.6(6) . . ?
N24 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O2 C80 C79 114.1(10) . . ?
O2 C80 H80A 108.7 . . ?
C79 C80 H80A 108.7 . . ?
O2 C80 H80B 108.7 . . ?
C79 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
C82 C81 O2 109.9(11) . . ?
C82 C81 H81A 109.7 . . ?
O2 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
O2 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C84 C83 102.3(11) . . ?
O3 C84 H84A 111.3 . . ?
C83 C84 H84A 111.3 . . ?
O3 C84 H84B 111.3 . . ?
C83 C84 H84B 111.3 . . ?
H84A C84 H84B 109.2 . . ?
C86 C85 O3 119(2) . . ?
C86 C85 H85A 107.6 . . ?
O3 C85 H85A 107.6 . . ?
C86 C85 H85B 107.6 . . ?
O3 C85 H85B 107.6 . . ?
H85A C85 H85B 107.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N25 C87 C88 175.1(17) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Co1 129.0(4) . . ?
C5 N1 Co1 113.8(4) . . ?
C6 N2 N3 107.7(4) . . ?
C6 N2 Co1 116.2(4) . . ?
N3 N2 Co1 136.1(3) . . ?
N2 N3 C8 107.7(4) . . ?
N2 N3 Co3 137.0(4) . . ?
C8 N3 Co3 114.1(4) . . ?
C13 N4 C9 118.7(5) . . ?
C13 N4 Co3 126.1(4) . . ?
C9 N4 Co3 114.8(4) . . ?
C14 N5 C18 117.2(5) . . ?
C14 N5 Co1 127.4(4) . . ?
C18 N5 Co1 115.1(4) . . ?
C19 N6 N7 107.7(4) . . ?
C19 N6 Co1 116.5(4) . . ?
N7 N6 Co1 135.7(3) . . ?
N6 N7 C21 107.7(4) . . ?
N6 N7 Co4 137.6(3) . . ?
C21 N7 Co4 113.9(4) . . ?
C26 N8 C22 118.5(5) . . ?
C26 N8 Co4 126.7(4) . . ?
C22 N8 Co4 114.7(4) . . ?
C27 N9 C31 117.2(5) . . ?
C27 N9 Co1 128.0(4) . . ?
C31 N9 Co1 114.7(4) . . ?
N11 N10 C32 106.3(4) . . ?
N11 N10 Co1 137.7(3) . . ?
C32 N10 Co1 116.0(3) . . ?
C34 N11 N10 109.1(4) . . ?
C34 N11 Co5 113.8(4) . . ?
N10 N11 Co5 136.4(3) . . ?
C39 N12 C35 119.3(5) . . ?
C39 N12 Co5 126.2(4) . . ?
C35 N12 Co5 114.5(3) . . ?
C40 N13 C44 118.7(5) . . ?
C40 N13 Co2 126.9(4) . . ?
C44 N13 Co2 114.3(4) . . ?
N15 N14 C45 107.2(5) . . ?
N15 N14 Co2 136.9(4) . . ?
C45 N14 Co2 115.8(4) . . ?
C47 N15 N14 108.6(5) . . ?
C47 N15 Co3 115.2(4) . . ?
N14 N15 Co3 135.0(3) . . ?
C52 N16 C48 119.4(5) . . ?
C52 N16 Co3 126.0(4) . . ?
C48 N16 Co3 114.5(4) . . ?
C53 N17 C57 118.1(6) . . ?
C53 N17 Co2 127.5(5) . . ?
C57 N17 Co2 114.4(4) . . ?
N19 N18 C58 107.3(5) . . ?
N19 N18 Co2 136.5(4) . . ?
C58 N18 Co2 116.2(4) . . ?
N18 N19 C60 108.3(5) . . ?
N18 N19 Co4 136.5(4) . . ?
C60 N19 Co4 114.3(4) . . ?
C65 N20 C61 119.2(5) . . ?
C65 N20 Co4 125.3(4) . . ?
C61 N20 Co4 115.5(4) . . ?
C66 N21 C70 119.0(6) . . ?
C66 N21 Co2 126.1(5) . . ?
C70 N21 Co2 114.9(4) . . ?
N23 N22 C71 107.1(5) . . ?
N23 N22 Co2 137.1(4) . . ?
C71 N22 Co2 115.8(4) . . ?
N22 N23 C73 109.1(4) . . ?
N22 N23 Co5 136.0(4) . . ?
C73 N23 Co5 113.3(3) . . ?
C74 N24 C78 119.1(5) . . ?
C74 N24 Co5 115.3(4) . . ?
C78 N24 Co5 125.6(4) . . ?
Co3 O1 Co5 120.3(2) . . ?
Co3 O1 Co4 120.4(2) . . ?
Co5 O1 Co4 118.7(2) . . ?
Co3 O1 H1A 92.7 . . ?
Co5 O1 H1A 92.7 . . ?
Co4 O1 H1A 92.7 . . ?
C80 O2 C81 114.9(10) . . ?
C84 O3 C85 112.1(10) . . ?
N6 Co1 N10 96.38(17) . . ?
N6 Co1 N2 95.73(17) . . ?
N10 Co1 N2 94.92(17) . . ?
N6 Co1 N9 98.19(18) . . ?
N10 Co1 N9 76.89(17) . . ?
N2 Co1 N9 164.54(17) . . ?
N6 Co1 N5 76.39(17) . . ?
N10 Co1 N5 164.99(18) . . ?
N2 Co1 N5 98.85(17) . . ?
N9 Co1 N5 90.97(17) . . ?
N6 Co1 N1 165.16(17) . . ?
N10 Co1 N1 96.90(17) . . ?
N2 Co1 N1 76.57(17) . . ?
N9 Co1 N1 91.24(17) . . ?
N5 Co1 N1 92.10(17) . . ?
N14 Co2 N18 97.67(18) . . ?
N14 Co2 N22 97.40(18) . . ?
N18 Co2 N22 96.00(17) . . ?
N14 Co2 N17 166.01(19) . . ?
N18 Co2 N17 76.42(19) . . ?
N22 Co2 N17 95.84(18) . . ?
N14 Co2 N13 76.66(18) . . ?
N18 Co2 N13 97.02(19) . . ?
N22 Co2 N13 166.30(18) . . ?
N17 Co2 N13 91.35(18) . . ?
N14 Co2 N21 95.22(19) . . ?
N18 Co2 N21 165.74(19) . . ?
N22 Co2 N21 76.25(18) . . ?
N17 Co2 N21 92.3(2) . . ?
N13 Co2 N21 91.86(19) . . ?
O1 Co3 N3 90.8(2) . . ?
O1 Co3 N15 89.4(2) . . ?
N3 Co3 N15 179.0(2) . . ?
O1 Co3 N4 126.24(18) . . ?
N3 Co3 N4 79.23(19) . . ?
N15 Co3 N4 99.92(19) . . ?
O1 Co3 N16 130.28(18) . . ?
N3 Co3 N16 102.19(18) . . ?
N15 Co3 N16 78.40(18) . . ?
N4 Co3 N16 103.39(18) . . ?
O1 Co4 N7 90.2(2) . . ?
O1 Co4 N20 131.59(18) . . ?
N7 Co4 N20 104.16(18) . . ?
O1 Co4 N8 125.48(18) . . ?
N7 Co4 N8 79.70(18) . . ?
N20 Co4 N8 102.68(18) . . ?
O1 Co4 N19 87.7(2) . . ?
N7 Co4 N19 177.20(19) . . ?
N20 Co4 N19 78.63(18) . . ?
N8 Co4 N19 99.98(18) . . ?
O1 Co5 N11 91.0(2) . . ?
O1 Co5 N23 88.4(2) . . ?
N11 Co5 N23 178.98(19) . . ?
O1 Co5 N24 130.92(17) . . ?
N11 Co5 N24 101.92(19) . . ?
N23 Co5 N24 79.11(19) . . ?
O1 Co5 N12 127.20(18) . . ?
N11 Co5 N12 79.28(17) . . ?
N23 Co5 N12 100.52(17) . . ?
N24 Co5 N12 101.80(17) . . ?
F2 B1 F3 110.4(7) . . ?
F2 B1 F4 110.0(6) . . ?
F3 B1 F4 110.0(6) . . ?
F2 B1 F1 109.8(6) . . ?
F3 B1 F1 108.1(6) . . ?
F4 B1 F1 108.4(6) . . ?
F6 B2 F7 112.7(8) . . ?
F6 B2 F5 110.0(8) . . ?
F7 B2 F5 109.0(7) . . ?
F6 B2 F8 109.7(7) . . ?
F7 B2 F8 106.1(8) . . ?
F5 B2 F8 109.3(8) . . ?
F11 B3 F12 113.9(9) . . ?
F11 B3 F10 116.7(8) . . ?
F12 B3 F10 113.7(7) . . ?
F11 B3 F9 100.8(9) . . ?
F12 B3 F9 101.9(9) . . ?
F10 B3 F9 107.6(7) . . ?
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
C1 N1 1.345(7) . ?
C1 C2 1.368(8) . ?
C1 H1 0.95 . ?
C2 C3 1.385(9) . ?
C2 H2 0.95 . ?
C3 C4 1.388(8) . ?
C3 H3 0.95 . ?
C4 C5 1.395(8) . ?
C4 H4 0.95 . ?
C5 N1 1.366(7) . ?
C5 C6 1.452(8) . ?
C6 N2 1.343(7) . ?
C6 C7 1.378(8) . ?
C7 C8 1.373(8) . ?
C7 H7 0.95 . ?
C8 N3 1.353(7) . ?
C8 C9 1.463(8) . ?
C9 N4 1.350(7) . ?
C9 C10 1.389(8) . ?
C10 C11 1.392(9) . ?
C10 H10 0.95 . ?
C11 C12 1.365(10) . ?
C11 H11 0.95 . ?
C12 C13 1.396(9) . ?
C12 H12 0.95 . ?
C13 N4 1.339(7) . ?
C13 H13 0.95 . ?
C14 N5 1.350(7) . ?
C14 C15 1.371(8) . ?
C14 H14 0.95 . ?
C15 C16 1.378(9) . ?
C15 H15 0.95 . ?
C16 C17 1.385(8) . ?
C16 H16 0.95 . ?
C17 C18 1.385(8) . ?
C17 H17 0.95 . ?
C18 N5 1.355(7) . ?
C18 C19 1.468(8) . ?
C19 N6 1.349(7) . ?
C19 C20 1.387(8) . ?
C20 C21 1.379(8) . ?
C20 H20 0.95 . ?
C21 N7 1.370(7) . ?
C21 C22 1.463(8) . ?
C22 N8 1.341(7) . ?
C22 C23 1.399(8) . ?
C23 C24 1.373(9) . ?
C23 H23 0.95 . ?
C24 C25 1.375(9) . ?
C24 H24 0.95 . ?
C25 C26 1.370(8) . ?
C25 H25 0.95 . ?
C26 N8 1.338(7) . ?
C26 H26 0.95 . ?
C27 N9 1.344(7) . ?
C27 C28 1.381(8) . ?
C27 H27 0.95 . ?
C28 C29 1.376(9) . ?
C28 H28 0.95 . ?
C29 C30 1.371(8) . ?
C29 H29 0.95 . ?
C30 C31 1.382(8) . ?
C30 H30 0.95 . ?
C31 N9 1.354(7) . ?
C31 C32 1.465(8) . ?
C32 N10 1.365(7) . ?
C32 C33 1.365(8) . ?
C33 C34 1.386(8) . ?
C33 H33 0.95 . ?
C34 N11 1.347(7) . ?
C34 C35 1.457(8) . ?
C35 N12 1.351(7) . ?
C35 C36 1.392(8) . ?
C36 C37 1.380(8) . ?
C36 H36 0.95 . ?
C37 C38 1.368(9) . ?
C37 H37 0.95 . ?
C38 C39 1.387(8) . ?
C38 H38 0.95 . ?
C39 N12 1.343(7) . ?
C39 H39 0.95 . ?
C40 N13 1.345(8) . ?
C40 C41 1.383(9) . ?
C40 H40 0.95 . ?
C41 C42 1.382(10) . ?
C41 H41 0.95 . ?
C42 C43 1.373(9) . ?
C42 H42 0.95 . ?
C43 C44 1.392(8) . ?
C43 H43 0.95 . ?
C44 N13 1.349(7) . ?
C44 C45 1.453(8) . ?
C45 N14 1.363(7) . ?
C45 C46 1.399(8) . ?
C46 C47 1.386(8) . ?
C46 H46 0.95 . ?
C47 N15 1.352(7) . ?
C47 C48 1.441(8) . ?
C48 N16 1.355(7) . ?
C48 C49 1.415(8) . ?
C49 C50 1.373(9) . ?
C49 H49 0.95 . ?
C50 C51 1.389(9) . ?
C50 H50 0.95 . ?
C51 C52 1.384(8) . ?
C51 H51 0.95 . ?
C52 N16 1.331(7) . ?
C52 H52 0.95 . ?
C53 N17 1.343(8) . ?
C53 C54 1.370(10) . ?
C53 H53 0.95 . ?
C54 C55 1.385(11) . ?
C54 H54 0.95 . ?
C55 C56 1.391(10) . ?
C55 H55 0.95 . ?
C56 C57 1.394(9) . ?
C56 H56 0.95 . ?
C57 N17 1.357(8) . ?
C57 C58 1.450(8) . ?
C58 N18 1.353(7) . ?
C58 C59 1.381(8) . ?
C59 C60 1.372(8) . ?
C59 H59 0.95 . ?
C60 N19 1.355(7) . ?
C60 C61 1.457(9) . ?
C61 N20 1.352(7) . ?
C61 C62 1.393(8) . ?
C62 C63 1.374(10) . ?
C62 H62 0.95 . ?
C63 C64 1.359(10) . ?
C63 H63 0.95 . ?
C64 C65 1.391(9) . ?
C64 H64 0.95 . ?
C65 N20 1.343(8) . ?
C65 H65 0.95 . ?
C66 N21 1.337(8) . ?
C66 C67 1.395(11) . ?
C66 H66 0.95 . ?
C67 C68 1.352(11) . ?
C67 H67 0.95 . ?
C68 C69 1.375(10) . ?
C68 H68 0.95 . ?
C69 C70 1.401(9) . ?
C69 H69 0.95 . ?
C70 N21 1.339(8) . ?
C70 C71 1.457(8) . ?
C71 N22 1.370(7) . ?
C71 C72 1.384(8) . ?
C72 C73 1.395(8) . ?
C72 H72 0.95 . ?
C73 N23 1.370(7) . ?
C73 C74 1.442(8) . ?
C74 N24 1.349(7) . ?
C74 C75 1.392(8) . ?
C75 C76 1.372(9) . ?
C75 H75 0.95 . ?
C76 C77 1.379(9) . ?
C76 H76 0.95 . ?
C77 C78 1.386(8) . ?
C77 H77 0.95 . ?
C78 N24 1.350(7) . ?
C78 H78 0.95 . ?
C79 C80 1.439(17) . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 O2 1.335(13) . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
C81 C82 1.421(9) . ?
C81 O2 1.400(13) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 C84 1.459(14) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 O3 1.407(13) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 C86 1.426(10) . ?
C85 O3 1.527(18) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 N25 1.161(15) . ?
C87 C88 1.435(16) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
N1 Co1 2.198(5) . ?
N2 N3 1.352(6) . ?
N2 Co1 2.108(5) . ?
N3 Co3 2.054(5) . ?
N4 Co3 2.072(5) . ?
N5 Co1 2.186(5) . ?
N6 N7 1.355(6) . ?
N6 Co1 2.103(4) . ?
N7 Co4 2.049(4) . ?
N8 Co4 2.073(5) . ?
N9 Co1 2.182(5) . ?
N10 N11 1.348(6) . ?
N10 Co1 2.104(4) . ?
N11 Co5 2.055(4) . ?
N12 Co5 2.084(4) . ?
N13 Co2 2.195(5) . ?
N14 N15 1.356(6) . ?
N14 Co2 2.100(5) . ?
N15 Co3 2.055(5) . ?
N16 Co3 2.086(4) . ?
N17 Co2 2.175(5) . ?
N18 N19 1.348(7) . ?
N18 Co2 2.118(5) . ?
N19 Co4 2.073(5) . ?
N20 Co4 2.070(5) . ?
N21 Co2 2.195(5) . ?
N22 N23 1.343(6) . ?
N22 Co2 2.120(5) . ?
N23 Co5 2.056(4) . ?
N24 Co5 2.072(5) . ?
O1 Co3 1.997(4) . ?
O1 Co5 2.014(4) . ?
O1 Co4 2.017(4) . ?
O1 H1A 1 . ?
F1 B1 1.409(10) . ?
F2 B1 1.365(9) . ?
F3 B1 1.385(9) . ?
F4 B1 1.397(9) . ?
F5 B2 1.360(10) . ?
F6 B2 1.354(10) . ?
F7 B2 1.356(11) . ?
F8 B2 1.382(11) . ?
F9 B3 1.360(11) . ?
F10 B3 1.342(9) . ?
F11 B3 1.243(10) . ?
F12 B3 1.318(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
N1 C1 C2 C3 -0.2(9) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C3 C4 C5 C6 -179.3(5) . . . . ?
N1 C5 C6 N2 -2.1(7) . . . . ?
C4 C5 C6 N2 177.5(5) . . . . ?
N1 C5 C6 C7 -179.7(5) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
N2 C6 C7 C8 0.4(6) . . . . ?
C5 C6 C7 C8 178.1(5) . . . . ?
C6 C7 C8 N3 -0.2(6) . . . . ?
C6 C7 C8 C9 178.0(6) . . . . ?
N3 C8 C9 N4 -10.5(7) . . . . ?
C7 C8 C9 N4 171.4(6) . . . . ?
N3 C8 C9 C10 167.4(5) . . . . ?
C7 C8 C9 C10 -10.7(10) . . . . ?
N4 C9 C10 C11 1.9(9) . . . . ?
C8 C9 C10 C11 -175.9(5) . . . . ?
C9 C10 C11 C12 -2.6(9) . . . . ?
C10 C11 C12 C13 1.6(10) . . . . ?
C11 C12 C13 N4 0.1(10) . . . . ?
N5 C14 C15 C16 -0.9(10) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 C18 2.0(9) . . . . ?
C16 C17 C18 N5 -2.3(9) . . . . ?
C16 C17 C18 C19 175.3(5) . . . . ?
N5 C18 C19 N6 1.4(7) . . . . ?
C17 C18 C19 N6 -176.4(5) . . . . ?
N5 C18 C19 C20 -179.4(6) . . . . ?
C17 C18 C19 C20 2.8(10) . . . . ?
N6 C19 C20 C21 0.5(6) . . . . ?
C18 C19 C20 C21 -178.7(6) . . . . ?
C19 C20 C21 N7 -0.2(6) . . . . ?
C19 C20 C21 C22 -178.0(6) . . . . ?
N7 C21 C22 N8 -6.0(7) . . . . ?
C20 C21 C22 N8 171.7(6) . . . . ?
N7 C21 C22 C23 174.5(5) . . . . ?
C20 C21 C22 C23 -7.8(10) . . . . ?
N8 C22 C23 C24 0.6(9) . . . . ?
C21 C22 C23 C24 -179.9(6) . . . . ?
C22 C23 C24 C25 -0.6(10) . . . . ?
C23 C24 C25 C26 0.5(10) . . . . ?
C24 C25 C26 N8 -0.3(10) . . . . ?
N9 C27 C28 C29 -2.1(10) . . . . ?
C27 C28 C29 C30 1.5(10) . . . . ?
C28 C29 C30 C31 -0.5(9) . . . . ?
C29 C30 C31 N9 0.1(9) . . . . ?
C29 C30 C31 C32 178.0(5) . . . . ?
N9 C31 C32 N10 1.2(7) . . . . ?
C30 C31 C32 N10 -176.9(5) . . . . ?
N9 C31 C32 C33 -178.5(6) . . . . ?
C30 C31 C32 C33 3.5(10) . . . . ?
N10 C32 C33 C34 -2.1(6) . . . . ?
C31 C32 C33 C34 177.5(6) . . . . ?
C32 C33 C34 N11 2.1(6) . . . . ?
C32 C33 C34 C35 -176.4(6) . . . . ?
N11 C34 C35 N12 -1.3(7) . . . . ?
C33 C34 C35 N12 177.1(6) . . . . ?
N11 C34 C35 C36 -178.0(5) . . . . ?
C33 C34 C35 C36 0.5(10) . . . . ?
N12 C35 C36 C37 1.5(8) . . . . ?
C34 C35 C36 C37 178.0(5) . . . . ?
C35 C36 C37 C38 1.4(9) . . . . ?
C36 C37 C38 C39 -2.5(9) . . . . ?
C37 C38 C39 N12 0.8(9) . . . . ?
N13 C40 C41 C42 -1.1(11) . . . . ?
C40 C41 C42 C43 1.4(11) . . . . ?
C41 C42 C43 C44 -1.1(10) . . . . ?
C42 C43 C44 N13 0.4(9) . . . . ?
C42 C43 C44 C45 179.0(6) . . . . ?
N13 C44 C45 N14 0.1(8) . . . . ?
C43 C44 C45 N14 -178.6(5) . . . . ?
N13 C44 C45 C46 -176.0(6) . . . . ?
C43 C44 C45 C46 5.3(10) . . . . ?
N14 C45 C46 C47 1.1(6) . . . . ?
C44 C45 C46 C47 177.4(6) . . . . ?
C45 C46 C47 N15 -0.2(6) . . . . ?
C45 C46 C47 C48 -177.9(6) . . . . ?
N15 C47 C48 N16 -6.1(8) . . . . ?
C46 C47 C48 N16 171.6(6) . . . . ?
N15 C47 C48 C49 173.4(6) . . . . ?
C46 C47 C48 C49 -8.9(11) . . . . ?
N16 C48 C49 C50 0.3(10) . . . . ?
C47 C48 C49 C50 -179.2(6) . . . . ?
C48 C49 C50 C51 0.9(10) . . . . ?
C49 C50 C51 C52 -1.6(10) . . . . ?
C50 C51 C52 N16 1.0(10) . . . . ?
N17 C53 C54 C55 0.7(10) . . . . ?
C53 C54 C55 C56 -0.7(10) . . . . ?
C54 C55 C56 C57 0.6(10) . . . . ?
C55 C56 C57 N17 -0.5(9) . . . . ?
C55 C56 C57 C58 -178.7(6) . . . . ?
N17 C57 C58 N18 -0.2(7) . . . . ?
C56 C57 C58 N18 178.2(5) . . . . ?
N17 C57 C58 C59 -177.7(6) . . . . ?
C56 C57 C58 C59 0.7(10) . . . . ?
N18 C58 C59 C60 -1.1(7) . . . . ?
C57 C58 C59 C60 176.5(6) . . . . ?
C58 C59 C60 N19 1.3(7) . . . . ?
C58 C59 C60 C61 -178.0(6) . . . . ?
N19 C60 C61 N20 -3.9(8) . . . . ?
C59 C60 C61 N20 175.4(6) . . . . ?
N19 C60 C61 C62 176.4(6) . . . . ?
C59 C60 C61 C62 -4.4(11) . . . . ?
N20 C61 C62 C63 1.3(9) . . . . ?
C60 C61 C62 C63 -178.9(6) . . . . ?
C61 C62 C63 C64 0.6(10) . . . . ?
C62 C63 C64 C65 -1.4(10) . . . . ?
C63 C64 C65 N20 0.4(10) . . . . ?
N21 C66 C67 C68 -0.9(14) . . . . ?
C66 C67 C68 C69 0.7(14) . . . . ?
C67 C68 C69 C70 -0.9(12) . . . . ?
C68 C69 C70 N21 1.2(10) . . . . ?
C68 C69 C70 C71 -178.4(6) . . . . ?
N21 C70 C71 N22 -0.3(8) . . . . ?
C69 C70 C71 N22 179.3(6) . . . . ?
N21 C70 C71 C72 -176.6(6) . . . . ?
C69 C70 C71 C72 3.0(10) . . . . ?
N22 C71 C72 C73 0.6(6) . . . . ?
C70 C71 C72 C73 177.1(6) . . . . ?
C71 C72 C73 N23 -0.3(6) . . . . ?
C71 C72 C73 C74 -176.7(6) . . . . ?
N23 C73 C74 N24 -6.2(7) . . . . ?
C72 C73 C74 N24 170.0(6) . . . . ?
N23 C73 C74 C75 173.6(5) . . . . ?
C72 C73 C74 C75 -10.2(10) . . . . ?
N24 C74 C75 C76 1.4(9) . . . . ?
C73 C74 C75 C76 -178.4(5) . . . . ?
C74 C75 C76 C77 -0.9(9) . . . . ?
C75 C76 C77 C78 -0.3(9) . . . . ?
C76 C77 C78 N24 1.0(8) . . . . ?
C2 C1 N1 C5 -0.7(8) . . . . ?
C2 C1 N1 Co1 177.2(4) . . . . ?
C4 C5 N1 C1 0.6(8) . . . . ?
C6 C5 N1 C1 -179.8(5) . . . . ?
C4 C5 N1 Co1 -177.5(4) . . . . ?
C6 C5 N1 Co1 2.0(6) . . . . ?
C7 C6 N2 N3 -0.4(6) . . . . ?
C5 C6 N2 N3 -178.5(4) . . . . ?
C7 C6 N2 Co1 179.1(3) . . . . ?
C5 C6 N2 Co1 1.0(6) . . . . ?
C6 N2 N3 C8 0.2(5) . . . . ?
Co1 N2 N3 C8 -179.1(4) . . . . ?
C6 N2 N3 Co3 166.7(4) . . . . ?
Co1 N2 N3 Co3 -12.6(8) . . . . ?
C7 C8 N3 N2 0.0(6) . . . . ?
C9 C8 N3 N2 -178.5(4) . . . . ?
C7 C8 N3 Co3 -169.9(3) . . . . ?
C9 C8 N3 Co3 11.5(6) . . . . ?
C12 C13 N4 C9 -0.8(8) . . . . ?
C12 C13 N4 Co3 171.9(5) . . . . ?
C10 C9 N4 C13 -0.2(8) . . . . ?
C8 C9 N4 C13 177.8(5) . . . . ?
C10 C9 N4 Co3 -173.7(4) . . . . ?
C8 C9 N4 Co3 4.3(6) . . . . ?
C15 C14 N5 C18 0.6(8) . . . . ?
C15 C14 N5 Co1 -172.7(5) . . . . ?
C17 C18 N5 C14 1.0(8) . . . . ?
C19 C18 N5 C14 -176.8(5) . . . . ?
C17 C18 N5 Co1 175.1(4) . . . . ?
C19 C18 N5 Co1 -2.7(6) . . . . ?
C20 C19 N6 N7 -0.7(6) . . . . ?
C18 C19 N6 N7 178.7(4) . . . . ?
C20 C19 N6 Co1 -178.7(4) . . . . ?
C18 C19 N6 Co1 0.6(6) . . . . ?
C19 N6 N7 C21 0.5(6) . . . . ?
Co1 N6 N7 C21 178.0(4) . . . . ?
C19 N6 N7 Co4 168.9(4) . . . . ?
Co1 N6 N7 Co4 -13.6(8) . . . . ?
C20 C21 N7 N6 -0.2(6) . . . . ?
C22 C21 N7 N6 178.0(4) . . . . ?
C20 C21 N7 Co4 -171.6(4) . . . . ?
C22 C21 N7 Co4 6.6(6) . . . . ?
C25 C26 N8 C22 0.4(9) . . . . ?
C25 C26 N8 Co4 177.7(5) . . . . ?
C23 C22 N8 C26 -0.5(8) . . . . ?
C21 C22 N8 C26 180.0(5) . . . . ?
C23 C22 N8 Co4 -178.1(5) . . . . ?
C21 C22 N8 Co4 2.4(6) . . . . ?
C28 C27 N9 C31 1.6(9) . . . . ?
C28 C27 N9 Co1 -174.1(5) . . . . ?
C30 C31 N9 C27 -0.6(8) . . . . ?
C32 C31 N9 C27 -178.7(5) . . . . ?
C30 C31 N9 Co1 175.7(4) . . . . ?
C32 C31 N9 Co1 -2.4(6) . . . . ?
C33 C32 N10 N11 1.4(6) . . . . ?
C31 C32 N10 N11 -178.3(4) . . . . ?
C33 C32 N10 Co1 -179.6(4) . . . . ?
C31 C32 N10 Co1 0.7(6) . . . . ?
C33 C34 N11 N10 -1.3(6) . . . . ?
C35 C34 N11 N10 177.4(5) . . . . ?
C33 C34 N11 Co5 -173.1(4) . . . . ?
C35 C34 N11 Co5 5.7(6) . . . . ?
C32 N10 N11 C34 0.0(6) . . . . ?
Co1 N10 N11 C34 -178.7(4) . . . . ?
C32 N10 N11 Co5 169.0(4) . . . . ?
Co1 N10 N11 Co5 -9.6(8) . . . . ?
C38 C39 N12 C35 2.0(8) . . . . ?
C38 C39 N12 Co5 -173.7(4) . . . . ?
C36 C35 N12 C39 -3.2(8) . . . . ?
C34 C35 N12 C39 -179.9(5) . . . . ?
C36 C35 N12 Co5 173.0(4) . . . . ?
C34 C35 N12 Co5 -3.7(6) . . . . ?
C41 C40 N13 C44 0.4(10) . . . . ?
C41 C40 N13 Co2 -175.0(5) . . . . ?
C43 C44 N13 C40 -0.1(9) . . . . ?
C45 C44 N13 C40 -178.8(5) . . . . ?
C43 C44 N13 Co2 175.9(5) . . . . ?
C45 C44 N13 Co2 -2.8(6) . . . . ?
C46 C45 N14 N15 -1.5(6) . . . . ?
C44 C45 N14 N15 -178.4(5) . . . . ?
C46 C45 N14 Co2 179.7(4) . . . . ?
C44 C45 N14 Co2 2.8(7) . . . . ?
C46 C47 N15 N14 -0.7(6) . . . . ?
C48 C47 N15 N14 177.5(5) . . . . ?
C46 C47 N15 Co3 -169.9(4) . . . . ?
C48 C47 N15 Co3 8.3(6) . . . . ?
C45 N14 N15 C47 1.3(6) . . . . ?
Co2 N14 N15 C47 179.7(4) . . . . ?
C45 N14 N15 Co3 167.5(4) . . . . ?
Co2 N14 N15 Co3 -14.1(8) . . . . ?
C51 C52 N16 C48 0.1(9) . . . . ?
C51 C52 N16 Co3 177.6(5) . . . . ?
C49 C48 N16 C52 -0.8(9) . . . . ?
C47 C48 N16 C52 178.7(5) . . . . ?
C49 C48 N16 Co3 -178.6(5) . . . . ?
C47 C48 N16 Co3 1.0(6) . . . . ?
C54 C53 N17 C57 -0.5(9) . . . . ?
C54 C53 N17 Co2 -179.3(5) . . . . ?
C56 C57 N17 C53 0.4(8) . . . . ?
C58 C57 N17 C53 178.8(5) . . . . ?
C56 C57 N17 Co2 179.3(4) . . . . ?
C58 C57 N17 Co2 -2.3(6) . . . . ?
C59 C58 N18 N19 0.5(6) . . . . ?
C57 C58 N18 N19 -177.5(5) . . . . ?
C59 C58 N18 Co2 -179.3(4) . . . . ?
C57 C58 N18 Co2 2.7(6) . . . . ?
C58 N18 N19 C60 0.3(6) . . . . ?
Co2 N18 N19 C60 -180.0(4) . . . . ?
C58 N18 N19 Co4 167.8(4) . . . . ?
Co2 N18 N19 Co4 -12.4(8) . . . . ?
C59 C60 N19 N18 -1.0(6) . . . . ?
C61 C60 N19 N18 178.4(5) . . . . ?
C59 C60 N19 Co4 -171.6(4) . . . . ?
C61 C60 N19 Co4 7.8(6) . . . . ?
C64 C65 N20 C61 1.5(9) . . . . ?
C64 C65 N20 Co4 -178.6(5) . . . . ?
C62 C61 N20 C65 -2.3(8) . . . . ?
C60 C61 N20 C65 177.9(5) . . . . ?
C62 C61 N20 Co4 177.7(5) . . . . ?
C60 C61 N20 Co4 -2.0(6) . . . . ?
C67 C66 N21 C70 1.2(11) . . . . ?
C67 C66 N21 Co2 -178.2(6) . . . . ?
C69 C70 N21 C66 -1.4(10) . . . . ?
C71 C70 N21 C66 178.2(6) . . . . ?
C69 C70 N21 Co2 178.0(5) . . . . ?
C71 C70 N21 Co2 -2.3(7) . . . . ?
C72 C71 N22 N23 -0.7(6) . . . . ?
C70 C71 N22 N23 -177.8(5) . . . . ?
C72 C71 N22 Co2 180.0(4) . . . . ?
C70 C71 N22 Co2 2.9(6) . . . . ?
C71 N22 N23 C73 0.5(6) . . . . ?
Co2 N22 N23 C73 179.6(4) . . . . ?
C71 N22 N23 Co5 164.4(4) . . . . ?
Co2 N22 N23 Co5 -16.4(8) . . . . ?
C72 C73 N23 N22 -0.1(6) . . . . ?
C74 C73 N23 N22 177.0(4) . . . . ?
C72 C73 N23 Co5 -168.0(3) . . . . ?
C74 C73 N23 Co5 9.1(6) . . . . ?
C75 C74 N24 C78 -0.8(8) . . . . ?
C73 C74 N24 C78 179.1(5) . . . . ?
C75 C74 N24 Co5 -179.6(4) . . . . ?
C73 C74 N24 Co5 0.2(6) . . . . ?
C77 C78 N24 C74 -0.5(8) . . . . ?
C77 C78 N24 Co5 178.3(4) . . . . ?
C79 C80 O2 C81 -163.0(12) . . . . ?
C82 C81 O2 C80 -86.4(16) . . . . ?
C83 C84 O3 C85 172.3(12) . . . . ?
C86 C85 O3 C84 98(2) . . . . ?
