#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:44:15 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304769 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720548.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_7720548
loop_
_publ_author_name
'Chakraborty, Anuj Baran'
'Hazra, Rajib'
'Mukherjee, Srimayee'
'Majumdar, Amit'
_publ_section_title
;
 Electronic effects of substituents on the catalytic conversion of
 thiolates to alcohols by carboxylate bridged nonheme binuclear Fe(II) and
 Co(II) complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1335
_journal_page_last               1348
_journal_paper_doi               10.1039/d5dt02420j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C86 H75 Co2 F2 N11 O3, 2(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C90 H81 B2 Co2 F10 N13 O3'
_chemical_formula_weight         1722.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.995(3)
_cell_angle_beta                 105.600(4)
_cell_angle_gamma                91.867(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9956(7)
_cell_length_b                   15.4261(6)
_cell_length_c                   21.4618(7)
_cell_measurement_reflns_used    12671
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.4780
_cell_measurement_theta_min      1.9540
_cell_volume                     4458.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'PHOTON II Detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.91  13.09   1.00    5.00    --  -15.95 -59.25 173.08  113
  2  ω    -59.55  22.45   1.00    5.00    --  -15.95  83.74 -29.95   82
  3  ω    -99.91  13.09   1.00    5.00    --  -15.95 -59.25  71.08  113
  4  ω    -59.55  22.45   1.00    5.00    --  -15.95  83.74-134.95   82
;
_diffrn_measurement_device       'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0234595000
_diffrn_orient_matrix_UB_12      -0.0371206000
_diffrn_orient_matrix_UB_13      0.0151858000
_diffrn_orient_matrix_UB_21      0.0219360000
_diffrn_orient_matrix_UB_22      0.0253898000
_diffrn_orient_matrix_UB_23      0.0284319000
_diffrn_orient_matrix_UB_31      -0.0417292000
_diffrn_orient_matrix_UB_32      -0.0097683000
_diffrn_orient_matrix_UB_33      0.0118023000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41765
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.969
_diffrn_source_type              Micro-focus
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish pink'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16710
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1184P)²+0.6254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12274
_reflns_number_total             16710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02420j2.cif
_cod_data_source_block           sol1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7720548
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Co B F'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.908
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8-B2 \\sim F9B-B2 \\sim F9A-B2 \\sim F10A-B2 \\sim F10B-B2 \\sim F7B-B2 \\sim
F7A-B2
 with sigma of 0.02
 C76B-C71 \\sim C76B-C75B \\sim C75B-C74B \\sim C74B-C73B \\sim C73B-C72B \\sim
C72B-C71 \\sim C76A-
 C71 \\sim C76A-C75A \\sim C75A-C74A \\sim C74A-C73A \\sim C73A-C72A
 with sigma of 0.02
 C91-C90A \\sim C91-C90B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F8) = Uanis(F7A) = Uanis(F7B) = Uanis(F9A) = Uanis(F9B) = Uanis(F10A) =
Uanis(F10B)
Uanis(C71) = Uanis(C72B) = Uanis(C73B) = Uanis(C74B) = Uanis(C75B) =
Uanis(C76B) = Uanis(C72A) = Uanis(C73A) = Uanis(C74A) = Uanis(C75A) =
Uanis(C76A)
Uanis(C91) = Uanis(C90B) = Uanis(C90A)
4. Others
 Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=Sof(C75B)=
 Sof(H75B)=Sof(C76B)=Sof(H76B)=Sof(F7B)=Sof(F9B)=Sof(F10B)=Sof(C90B)=Sof(H90D)=
 Sof(H90E)=Sof(H90F)=1-FVAR(1)
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=
 Sof(H75A)=Sof(C76A)=Sof(H76A)=Sof(F7A)=Sof(F9A)=Sof(F10A)=Sof(C90A)=Sof(H90A)=
 Sof(H90B)=Sof(H90C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B),
 C61(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C72A(H72A),
 C72B(H72B), C73A(H73A), C73B(H73B), C74A(H74A), C74B(H74B), C75A(H75A),
 C75B(H75B), C76A(H76A), C76B(H76B), C81(H81), C82(H82), C83(H83)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C60(H60A,H60B,
 H60C), C77(H77A,H77B,H77C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C90A(H90A,H90B,H90C), C90B(H90D,H90E,H90F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.649
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27752(3) 0.21940(3) 0.79105(2) 0.02378(14) Uani 1 1 d . . . . .
Co2 Co 0.49181(3) 0.25703(3) 0.74044(2) 0.02594(14) Uani 1 1 d . . . . .
F1 F 0.4868(2) 0.07479(15) 0.95016(13) 0.0632(8) Uani 1 1 d . . . . .
F2 F 0.62264(18) 0.35384(14) 0.94859(11) 0.0470(6) Uani 1 1 d . . . . .
O1 O 0.36260(17) 0.19513(14) 0.72906(11) 0.0261(5) Uani 1 1 d . . . . .
O2 O 0.40093(18) 0.20542(15) 0.86841(11) 0.0304(5) Uani 1 1 d . . . . .
O3 O 0.53360(18) 0.25066(15) 0.83676(11) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.2438(2) 0.07941(17) 0.79006(12) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.1477(2) 0.21308(17) 0.71420(13) 0.0251(6) Uani 1 1 d . . . . .
N3 N 0.0674(2) 0.12194(17) 0.63672(13) 0.0270(6) Uani 1 1 d . . . . .
N4 N 0.2022(2) 0.20943(17) 0.86479(13) 0.0266(6) Uani 1 1 d . . . . .
N5 N 0.1532(2) 0.12222(18) 0.93009(13) 0.0288(6) Uani 1 1 d . . . . .
N6 N 0.4367(2) 0.28508(17) 0.63408(13) 0.0272(6) Uani 1 1 d . . . . .
N7 N 0.5596(2) 0.37716(18) 0.73081(13) 0.0293(6) Uani 1 1 d . . . . .
N8 N 0.5669(2) 0.49156(19) 0.67326(14) 0.0332(7) Uani 1 1 d . . . . .
N9 N 0.5609(2) 0.16112(18) 0.70191(14) 0.0283(6) Uani 1 1 d . . . . .
N10 N 0.5700(2) 0.10128(18) 0.61084(14) 0.0301(7) Uani 1 1 d . . . . .
N11 N 0.3261(2) 0.34984(18) 0.78782(14) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.3355(2) 0.1319(2) 0.68315(16) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.3141(3) 0.0482(2) 0.69962(16) 0.0273(7) Uani 1 1 d . . . . .
C3 C 0.2842(3) -0.0153(2) 0.65127(17) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.269016 -0.072328 0.662752 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2757(3) 0.0010(2) 0.58712(17) 0.0293(8) Uani 1 1 d . . . . .
C5 C 0.2385(3) -0.0690(2) 0.53556(19) 0.0376(9) Uani 1 1 d . . . . .
H5A H 0.286441 -0.115118 0.541680 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.230648 -0.044221 0.492806 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.174380 -0.093049 0.538682 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.2987(3) 0.0845(2) 0.57195(17) 0.0290(8) Uani 1 1 d . . . . .
H6 H 0.294529 0.097231 0.528167 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3277(3) 0.1500(2) 0.61884(16) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.3188(3) 0.0303(2) 0.76884(16) 0.0268(7) Uani 1 1 d . . . . .
H8A H 0.306926 -0.032615 0.773491 0.032 Uiso 1 1 calc R . . . .
H8B H 0.385852 0.046950 0.796648 0.032 Uiso 1 1 calc R . . . .
C9 C 0.1422(3) 0.0619(2) 0.74697(16) 0.0274(7) Uani 1 1 d . . . . .
H9A H 0.093338 0.060962 0.772840 0.033 Uiso 1 1 calc R . . . .
H9B H 0.138488 0.004699 0.724698 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1189(3) 0.1314(2) 0.69841(16) 0.0274(7) Uani 1 1 d . . . . .
C11 C 0.1110(2) 0.2590(2) 0.65821(16) 0.0259(7) Uani 1 1 d . . . . .
C12 C 0.1238(3) 0.3538(2) 0.65881(16) 0.0275(7) Uani 1 1 d . . . . .
C13 C 0.1138(3) 0.4027(2) 0.71030(18) 0.0354(8) Uani 1 1 d . . . . .
H13 H 0.097171 0.374798 0.745286 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1275(3) 0.4917(3) 0.7124(2) 0.0445(10) Uani 1 1 d . . . . .
H14 H 0.119777 0.524799 0.748388 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1523(3) 0.5321(3) 0.6622(2) 0.0464(10) Uani 1 1 d . . . . .
H15 H 0.162587 0.593380 0.663586 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1624(3) 0.4843(2) 0.6099(2) 0.0414(9) Uani 1 1 d . . . . .
H16 H 0.179813 0.512486 0.575279 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1475(3) 0.3959(2) 0.60770(17) 0.0334(8) Uani 1 1 d . . . . .
H17 H 0.153236 0.363103 0.571081 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0618(3) 0.2032(2) 0.60977(17) 0.0289(7) Uani 1 1 d . . . . .
C19 C 0.0128(3) 0.2174(2) 0.54112(16) 0.0291(8) Uani 1 1 d . . . . .
C20 C -0.0671(3) 0.2703(2) 0.52366(18) 0.0346(8) Uani 1 1 d . . . . .
H20 H -0.092717 0.296170 0.555993 0.042 Uiso 1 1 calc R . . . .
C21 C -0.1100(3) 0.2855(3) 0.45915(18) 0.0416(9) Uani 1 1 d . . . . .
H21 H -0.165184 0.321730 0.447032 0.050 Uiso 1 1 calc R . . . .
C22 C -0.0726(3) 0.2481(3) 0.41232(18) 0.0422(10) Uani 1 1 d . . . . .
H22 H -0.101508 0.259442 0.368012 0.051 Uiso 1 1 calc R . . . .
C23 C 0.0050(3) 0.1952(3) 0.42900(18) 0.0434(10) Uani 1 1 d . . . . .
H23 H 0.029556 0.168679 0.396409 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0489(3) 0.1797(3) 0.49394(17) 0.0370(9) Uani 1 1 d . . . . .
H24 H 0.103792 0.143074 0.505700 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0191(3) 0.0426(2) 0.60413(18) 0.0348(8) Uani 1 1 d . . . . .
H25A H 0.044322 0.029831 0.566692 0.052 Uiso 1 1 calc GR . . . .
H25B H -0.052754 0.049752 0.589540 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.033070 -0.005461 0.634142 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.2467(3) 0.0579(2) 0.85690(15) 0.0257(7) Uani 1 1 d . . . . .
H26A H 0.316199 0.052601 0.882927 0.031 Uiso 1 1 calc R . . . .
H26B H 0.210162 0.002031 0.857649 0.031 Uiso 1 1 calc R . . . .
C27 C 0.1996(3) 0.1288(2) 0.88380(15) 0.0267(7) Uani 1 1 d . . . . .
C28 C 0.1549(3) 0.2577(2) 0.90145(16) 0.0279(7) Uani 1 1 d . . . . .
C29 C 0.1441(3) 0.3510(2) 0.89412(16) 0.0300(8) Uani 1 1 d . . . . .
C30 C 0.2268(3) 0.4052(3) 0.9003(2) 0.0419(9) Uani 1 1 d . . . . .
H30 H 0.290714 0.381564 0.909007 0.050 Uiso 1 1 calc R . . . .
C31 C 0.2170(4) 0.4936(3) 0.8938(2) 0.0521(12) Uani 1 1 d . . . . .
H31 H 0.274133 0.530552 0.897868 0.063 Uiso 1 1 calc R . . . .
C32 C 0.1251(4) 0.5281(3) 0.8816(2) 0.0536(12) Uani 1 1 d . . . . .
H32 H 0.118319 0.588983 0.877234 0.064 Uiso 1 1 calc R . . . .
C33 C 0.0431(4) 0.4748(3) 0.8757(2) 0.0524(11) Uani 1 1 d . . . . .
H33 H -0.020663 0.498656 0.867278 0.063 Uiso 1 1 calc R . . . .
C34 C 0.0526(3) 0.3869(3) 0.8819(2) 0.0419(9) Uani 1 1 d . . . . .
H34 H -0.004948 0.350412 0.877637 0.050 Uiso 1 1 calc R . . . .
C35 C 0.1239(3) 0.2041(2) 0.94226(17) 0.0303(8) Uani 1 1 d . . . . .
C36 C 0.0766(3) 0.2238(2) 0.99369(17) 0.0312(8) Uani 1 1 d . . . . .
C37 C 0.1153(3) 0.2908(3) 1.03755(18) 0.0381(9) Uani 1 1 d . . . . .
H37 H 0.170877 0.324795 1.033249 0.046 Uiso 1 1 calc R . . . .
C38 C 0.0739(3) 0.3087(3) 1.08758(19) 0.0450(10) Uani 1 1 d . . . . .
H38 H 0.100624 0.355408 1.117253 0.054 Uiso 1 1 calc R . . . .
C39 C -0.0055(3) 0.2595(3) 1.0947(2) 0.0441(10) Uani 1 1 d . . . . .
H39 H -0.032575 0.270896 1.130018 0.053 Uiso 1 1 calc R . . . .
C40 C -0.0457(3) 0.1939(3) 1.0509(2) 0.0411(10) Uani 1 1 d . . . . .
H40 H -0.101796 0.160829 1.055451 0.049 Uiso 1 1 calc R . . . .
C41 C -0.0058(3) 0.1753(2) 1.00028(19) 0.0375(9) Uani 1 1 d . . . . .
H41 H -0.034345 0.129673 0.970032 0.045 Uiso 1 1 calc R . . . .
C42 C 0.1402(3) 0.0431(2) 0.96343(19) 0.0375(9) Uani 1 1 d . . . . .
H42A H 0.078118 0.012500 0.940044 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.137664 0.057912 1.007539 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.196063 0.005708 0.965160 0.056 Uiso 1 1 calc GR . . . .
C43 C 0.3379(3) 0.2421(2) 0.60190(17) 0.0295(8) Uani 1 1 d . . . . .
H43A H 0.285588 0.274987 0.613852 0.035 Uiso 1 1 calc R . . . .
H43B H 0.326398 0.245151 0.554431 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4318(3) 0.3786(2) 0.62759(17) 0.0310(8) Uani 1 1 d . . . . .
H44A H 0.369592 0.399166 0.635377 0.037 Uiso 1 1 calc R . . . .
H44B H 0.433765 0.395028 0.583553 0.037 Uiso 1 1 calc R . . . .
C45 C 0.5185(3) 0.4169(2) 0.67624(17) 0.0290(8) Uani 1 1 d . . . . .
C46 C 0.6397(3) 0.4303(2) 0.76379(17) 0.0307(8) Uani 1 1 d . . . . .
C47 C 0.7085(3) 0.4089(2) 0.82546(17) 0.0313(8) Uani 1 1 d . . . . .
C48 C 0.7407(3) 0.3250(2) 0.83642(19) 0.0346(8) Uani 1 1 d . . . . .
H48 H 0.716375 0.280792 0.804146 0.042 Uiso 1 1 calc R . . . .
C49 C 0.8076(3) 0.3055(3) 0.89375(19) 0.0408(9) Uani 1 1 d . . . . .
H49 H 0.828972 0.247724 0.900727 0.049 Uiso 1 1 calc R . . . .
C50 C 0.8441(3) 0.3687(3) 0.9412(2) 0.0462(10) Uani 1 1 d . . . . .
H50 H 0.890733 0.355152 0.980599 0.055 Uiso 1 1 calc R . . . .
C51 C 0.8115(3) 0.4524(3) 0.93026(19) 0.0440(10) Uani 1 1 d . . . . .
H51 H 0.835506 0.496526 0.962679 0.053 Uiso 1 1 calc R . . . .
C52 C 0.7453(3) 0.4722(2) 0.87345(18) 0.0368(9) Uani 1 1 d . . . . .
H52 H 0.724178 0.529978 0.866659 0.044 Uiso 1 1 calc R . . . .
C53 C 0.6437(3) 0.5019(2) 0.72797(18) 0.0342(8) Uani 1 1 d . . . . .
C54 C 0.7168(3) 0.5756(2) 0.73733(18) 0.0372(9) Uani 1 1 d . . . . .
C55 C 0.8118(3) 0.5628(3) 0.73511(19) 0.0454(10) Uani 1 1 d . . . . .
H55 H 0.832294 0.505568 0.730222 0.054 Uiso 1 1 calc R . . . .
C56 C 0.8786(4) 0.6323(3) 0.7399(2) 0.0515(11) Uani 1 1 d . . . . .
H56 H 0.944959 0.622817 0.738921 0.062 Uiso 1 1 calc R . . . .
C57 C 0.8488(4) 0.7138(3) 0.7460(2) 0.0579(13) Uani 1 1 d . . . . .
H57 H 0.893958 0.761818 0.748048 0.069 Uiso 1 1 calc R . . . .
C58 C 0.7539(4) 0.7277(3) 0.7493(3) 0.0627(14) Uani 1 1 d . . . . .
H58 H 0.733750 0.785042 0.754059 0.075 Uiso 1 1 calc R . . . .
C59 C 0.6881(4) 0.6584(3) 0.7456(2) 0.0543(12) Uani 1 1 d . . . . .
H59 H 0.622781 0.667805 0.748802 0.065 Uiso 1 1 calc R . . . .
C60 C 0.5461(3) 0.5480(3) 0.61683(19) 0.0451(10) Uani 1 1 d . . . . .
H60A H 0.499607 0.517582 0.579944 0.068 Uiso 1 1 calc GR . . . .
H60B H 0.608081 0.562675 0.605759 0.068 Uiso 1 1 calc GR . . . .
H60C H 0.516720 0.601322 0.627269 0.068 Uiso 1 1 calc GR . . . .
C61 C 0.5138(3) 0.2522(2) 0.60618(17) 0.0301(8) Uani 1 1 d . . . . .
H61A H 0.568819 0.296217 0.611930 0.036 Uiso 1 1 calc R . . . .
H61B H 0.485936 0.239585 0.559294 0.036 Uiso 1 1 calc R . . . .
C62 C 0.5509(3) 0.1720(2) 0.63991(16) 0.0283(7) Uani 1 1 d . . . . .
C63 C 0.5864(3) 0.0756(2) 0.71261(17) 0.0301(8) Uani 1 1 d . . . . .
C64 C 0.6049(3) 0.0369(2) 0.77674(17) 0.0325(8) Uani 1 1 d . . . . .
C65 C 0.6601(3) 0.0812(3) 0.83179(19) 0.0404(9) Uani 1 1 d . . . . .
H65 H 0.684926 0.138426 0.828355 0.048 Uiso 1 1 calc R . . . .
C66 C 0.6796(4) 0.0446(3) 0.8908(2) 0.0557(12) Uani 1 1 d . . . . .
H66 H 0.718247 0.075758 0.928122 0.067 Uiso 1 1 calc R . . . .
C67 C 0.6429(4) -0.0381(3) 0.8961(2) 0.0585(13) Uani 1 1 d . . . . .
H67 H 0.655209 -0.063372 0.937391 0.070 Uiso 1 1 calc R . . . .
C68 C 0.5893(4) -0.0840(3) 0.8427(2) 0.0650(15) Uani 1 1 d . . . . .
H68 H 0.565922 -0.141612 0.846470 0.078 Uiso 1 1 calc R . . . .
C69 C 0.5693(3) -0.0462(3) 0.7831(2) 0.0492(11) Uani 1 1 d . . . . .
H69 H 0.530472 -0.077569 0.745883 0.059 Uiso 1 1 calc R . . . .
C70 C 0.5927(3) 0.0378(2) 0.65637(17) 0.0327(8) Uani 1 1 d . . . . .
C71 C 0.6161(3) -0.0500(3) 0.6383(2) 0.0485(6) Uani 1 1 d D . . . .
C72A C 0.5592(13) -0.1156(9) 0.6154(8) 0.0485(6) Uani 0.335(4) 1 d D . P A 1
H72A H 0.490081 -0.112098 0.611067 0.058 Uiso 0.335(4) 1 calc R . P A 1
C72B C 0.5334(6) -0.1139(4) 0.6242(4) 0.0485(6) Uani 0.665(4) 1 d D . P A 2
H72B H 0.471587 -0.099712 0.631461 0.058 Uiso 0.665(4) 1 calc R . P A 2
C73A C 0.5952(11) -0.1936(8) 0.5963(7) 0.0485(6) Uani 0.335(4) 1 d D . P A 1
H73A H 0.552906 -0.242802 0.579553 0.058 Uiso 0.335(4) 1 calc R . P A 1
C73B C 0.5461(6) -0.1962(4) 0.6001(3) 0.0485(6) Uani 0.665(4) 1 d D . P A 2
H73B H 0.492668 -0.238246 0.589754 0.058 Uiso 0.665(4) 1 calc R . P A 2
C74A C 0.6977(10) -0.1930(9) 0.6038(6) 0.0485(6) Uani 0.335(4) 1 d D . P A 1
H74A H 0.723384 -0.244474 0.590860 0.058 Uiso 0.335(4) 1 calc R . P A 1
C74B C 0.6388(6) -0.2158(4) 0.5913(3) 0.0485(6) Uani 0.665(4) 1 d D . P A 2
H74B H 0.648702 -0.272074 0.575956 0.058 Uiso 0.665(4) 1 calc R . P A 2
C75A C 0.7670(11) -0.1239(7) 0.6286(6) 0.0485(6) Uani 0.335(4) 1 d D . P A 1
H75A H 0.836139 -0.126891 0.632806 0.058 Uiso 0.335(4) 1 calc R . P A 1
C75B C 0.7160(6) -0.1543(4) 0.6047(3) 0.0485(6) Uani 0.665(4) 1 d D . P A 2
H75B H 0.778656 -0.167819 0.598623 0.058 Uiso 0.665(4) 1 calc R . P A 2
C76A C 0.7230(9) -0.0504(8) 0.6465(7) 0.0485(6) Uani 0.335(4) 1 d D . P A 1
H76A H 0.763168 -0.000338 0.664158 0.058 Uiso 0.335(4) 1 calc R . P A 1
C76B C 0.7010(6) -0.0735(4) 0.6268(3) 0.0485(6) Uani 0.665(4) 1 d D . P A 2
H76B H 0.754298 -0.031458 0.634522 0.058 Uiso 0.665(4) 1 calc R . P A 2
C77 C 0.5666(3) 0.0920(2) 0.54285(18) 0.0383(9) Uani 1 1 d . . . . .
H77A H 0.497303 0.088608 0.516800 0.057 Uiso 1 1 calc GR . . . .
H77B H 0.599358 0.038987 0.535772 0.057 Uiso 1 1 calc GR . . . .
H77C H 0.600910 0.142295 0.530069 0.057 Uiso 1 1 calc GR . . . .
C79 C 0.5551(3) 0.2138(2) 0.94460(16) 0.0315(8) Uani 1 1 d . . . . .
C80 C 0.5516(3) 0.1394(3) 0.9792(2) 0.0449(10) Uani 1 1 d . . . . .
C81 C 0.6095(4) 0.1273(3) 1.0395(2) 0.0584(13) Uani 1 1 d . . . . .
H81 H 0.604326 0.074439 1.060617 0.070 Uiso 1 1 calc R . . . .
C82 C 0.6758(4) 0.1920(3) 1.0698(2) 0.0617(13) Uani 1 1 d . . . . .
H82 H 0.716896 0.184239 1.112316 0.074 Uiso 1 1 calc R . . . .
C83 C 0.6830(3) 0.2685(3) 1.0387(2) 0.0559(12) Uani 1 1 d . . . . .
H83 H 0.729525 0.313550 1.058805 0.067 Uiso 1 1 calc R . . . .
C84 C 0.6210(3) 0.2774(2) 0.97782(19) 0.0391(9) Uani 1 1 d . . . . .
C85 C 0.4904(3) 0.2240(2) 0.87696(16) 0.0274(7) Uani 1 1 d . . . . .
C86 C 0.3597(3) 0.4167(3) 0.7879(2) 0.0429(10) Uani 1 1 d . . . . .
C87 C 0.4034(5) 0.5042(3) 0.7880(3) 0.0800(19) Uani 1 1 d . . . . .
H87A H 0.457844 0.502429 0.767399 0.120 Uiso 1 1 calc GR . . . .
H87B H 0.428907 0.526245 0.832713 0.120 Uiso 1 1 calc GR . . . .
H87C H 0.352574 0.542485 0.764014 0.120 Uiso 1 1 calc GR . . . .
F3 F 0.1189(2) 0.86869(16) 0.82423(11) 0.0577(7) Uani 1 1 d . . . . .
F4 F 0.0999(2) 0.73855(16) 0.77297(14) 0.0673(8) Uani 1 1 d . . . . .
F5 F 0.0273(2) 0.8565(2) 0.72206(13) 0.0746(9) Uani 1 1 d . . . . .
F6 F 0.1928(2) 0.84483(19) 0.74587(16) 0.0804(10) Uani 1 1 d . . . . .
B1 B 0.1095(4) 0.8263(3) 0.7659(2) 0.0471(13) Uani 1 1 d . . . . .
F7A F 0.2627(7) 0.6410(7) 0.4279(5) 0.0786(6) Uani 0.335(4) 1 d D . P A 1
F7B F 0.3025(4) 0.6040(3) 0.4168(2) 0.0786(6) Uani 0.665(4) 1 d D . P A 2
F8 F 0.3017(2) 0.5959(2) 0.52582(16) 0.0786(6) Uani 1 1 d D . . . .
F9A F 0.4419(8) 0.6382(7) 0.4980(7) 0.0786(6) Uani 0.335(4) 1 d D . P A 1
F9B F 0.4301(4) 0.6135(4) 0.4844(3) 0.0786(6) Uani 0.665(4) 1 d D . P A 2
F10A F 0.3572(8) 0.7219(6) 0.5134(5) 0.0786(6) Uani 0.335(4) 1 d D . P A 1
F10B F 0.3174(4) 0.7238(3) 0.4744(3) 0.0786(6) Uani 0.665(4) 1 d D . P A 2
B2 B 0.3392(4) 0.6395(3) 0.4825(3) 0.0546(14) Uani 1 1 d D . . . .
N12 N 0.7450(4) -0.3814(3) 0.5283(3) 0.0853(16) Uani 1 1 d . . . . .
C88 C 0.8910(4) -0.4714(4) 0.5778(3) 0.0850(18) Uani 1 1 d . . . . .
H88A H 0.933395 -0.472030 0.548083 0.127 Uiso 1 1 calc GR . . . .
H88B H 0.864719 -0.530308 0.580976 0.127 Uiso 1 1 calc GR . . . .
H88C H 0.930149 -0.450191 0.620637 0.127 Uiso 1 1 calc GR . . . .
C89 C 0.8110(5) -0.4157(4) 0.5539(3) 0.0664(14) Uani 1 1 d . . . . .
N13 N -0.0655(6) 0.0936(6) 0.8355(5) 0.157(3) Uani 1 1 d . . . . .
C90A C -0.134(3) -0.0577(14) 0.8234(13) 0.115(3) Uani 0.335(4) 1 d D . P A 1
H90A H -0.084849 -0.093846 0.851199 0.173 Uiso 0.335(4) 1 calc GR . P A 1
H90B H -0.154355 -0.083004 0.779418 0.173 Uiso 0.335(4) 1 calc GR . P A 1
H90C H -0.192567 -0.055040 0.840468 0.173 Uiso 0.335(4) 1 calc GR . P A 1
C90B C -0.1318(13) -0.0555(8) 0.8002(6) 0.115(3) Uani 0.665(4) 1 d D . P A 2
H90D H -0.197634 -0.050456 0.770008 0.173 Uiso 0.665(4) 1 calc GR . P A 2
H90E H -0.137274 -0.091538 0.836336 0.173 Uiso 0.665(4) 1 calc GR . P A 2
H90F H -0.087537 -0.082451 0.777663 0.173 Uiso 0.665(4) 1 calc GR . P A 2
C91 C -0.0955(6) 0.0219(7) 0.8224(4) 0.115(3) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
O1 Co1 O2 89.32(9) . . ?
O1 Co1 N1 88.21(9) . . ?
O1 Co1 N2 91.13(10) . . ?
O1 Co1 N4 163.82(10) . . ?
O1 Co1 N11 84.82(10) . . ?
O2 Co1 N1 89.81(10) . . ?
O2 Co1 N2 171.12(10) . . ?
O2 Co1 N4 82.34(10) . . ?
O2 Co1 N11 87.54(10) . . ?
N2 Co1 N1 81.34(10) . . ?
N2 Co1 N4 95.00(11) . . ?
N2 Co1 N11 101.34(11) . . ?
N4 Co1 N1 77.96(10) . . ?
N11 Co1 N1 172.57(11) . . ?
N11 Co1 N4 108.52(11) . . ?
O1 Co2 O3 95.52(9) . . ?
O1 Co2 N6 85.55(10) . . ?
O1 Co2 N7 143.83(11) . . ?
O1 Co2 N9 97.72(10) . . ?
O3 Co2 N6 171.08(10) . . ?
O3 Co2 N7 98.93(10) . . ?
O3 Co2 N9 108.66(11) . . ?
N7 Co2 N6 75.43(10) . . ?
N9 Co2 N6 79.90(11) . . ?
N9 Co2 N7 108.58(11) . . ?
Co2 O1 Co1 120.51(11) . . ?
C1 O1 Co1 120.79(19) . . ?
C1 O1 Co2 118.48(19) . . ?
C85 O2 Co1 132.9(2) . . ?
C85 O3 Co2 132.8(2) . . ?
C8 N1 Co1 110.66(19) . . ?
C8 N1 C9 112.0(3) . . ?
C9 N1 Co1 108.02(19) . . ?
C26 N1 Co1 106.24(19) . . ?
C26 N1 C8 109.7(3) . . ?
C26 N1 C9 110.1(2) . . ?
C10 N2 Co1 110.2(2) . . ?
C10 N2 C11 105.5(3) . . ?
C11 N2 Co1 135.8(2) . . ?
C10 N3 C18 107.6(3) . . ?
C10 N3 C25 126.7(3) . . ?
C18 N3 C25 125.6(3) . . ?
C27 N4 Co1 110.9(2) . . ?
C27 N4 C28 106.4(3) . . ?
C28 N4 Co1 142.7(2) . . ?
C27 N5 C35 107.6(3) . . ?
C27 N5 C42 125.5(3) . . ?
C35 N5 C42 126.9(3) . . ?
C43 N6 Co2 113.48(19) . . ?
C44 N6 Co2 108.1(2) . . ?
C44 N6 C43 110.2(3) . . ?
C44 N6 C61 110.0(3) . . ?
C61 N6 Co2 104.1(2) . . ?
C61 N6 C43 110.7(3) . . ?
C45 N7 Co2 114.6(2) . . ?
C45 N7 C46 106.0(3) . . ?
C46 N7 Co2 139.4(2) . . ?
C45 N8 C53 108.5(3) . . ?
C45 N8 C60 124.7(3) . . ?
C53 N8 C60 126.5(3) . . ?
C62 N9 Co2 111.3(2) . . ?
C62 N9 C63 105.3(3) . . ?
C63 N9 Co2 139.3(2) . . ?
C62 N10 C70 107.8(3) . . ?
C62 N10 C77 125.9(3) . . ?
C70 N10 C77 126.4(3) . . ?
C86 N11 Co1 174.2(3) . . ?
O1 C1 C2 120.2(3) . . ?
O1 C1 C7 120.2(3) . . ?
C2 C1 C7 119.6(3) . . ?
C1 C2 C8 119.0(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C8 121.8(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 C6 117.4(3) . . ?
C6 C4 C5 121.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 119.1 . . ?
C4 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C1 C7 C43 117.9(3) . . ?
C6 C7 C1 119.6(3) . . ?
C6 C7 C43 121.9(3) . . ?
N1 C8 C2 110.6(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 108.9(3) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N2 C10 N3 111.8(3) . . ?
N2 C10 C9 121.3(3) . . ?
N3 C10 C9 126.8(3) . . ?
N2 C11 C12 120.6(3) . . ?
C18 C11 N2 109.3(3) . . ?
C18 C11 C12 130.0(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 C17 118.6(3) . . ?
C17 C12 C11 121.1(3) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
N3 C18 C19 122.8(3) . . ?
C11 C18 N3 105.8(3) . . ?
C11 C18 C19 131.3(3) . . ?
C20 C19 C18 120.6(3) . . ?
C24 C19 C18 119.7(3) . . ?
C24 C19 C20 119.6(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.1(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 110.2 . . ?
N1 C26 H26B 110.2 . . ?
N1 C26 C27 107.5(3) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
N4 C27 N5 111.2(3) . . ?
N4 C27 C26 122.3(3) . . ?
N5 C27 C26 126.5(3) . . ?
N4 C28 C29 122.1(3) . . ?
C35 C28 N4 108.7(3) . . ?
C35 C28 C29 129.2(3) . . ?
C30 C29 C28 120.1(3) . . ?
C34 C29 C28 121.3(3) . . ?
C34 C29 C30 118.6(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(4) . . ?
C33 C34 H34 119.6 . . ?
N5 C35 C36 123.5(3) . . ?
C28 C35 N5 106.1(3) . . ?
C28 C35 C36 130.2(3) . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 C41 119.0(3) . . ?
C41 C36 C35 121.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 120.2 . . ?
C40 C41 C36 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 H43A 108.7 . . ?
N6 C43 H43B 108.7 . . ?
C7 C43 N6 114.4(3) . . ?
C7 C43 H43A 108.7 . . ?
C7 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N6 C44 H44A 110.4 . . ?
N6 C44 H44B 110.4 . . ?
N6 C44 C45 106.5(3) . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
N7 C45 N8 110.8(3) . . ?
N7 C45 C44 121.7(3) . . ?
N8 C45 C44 127.4(3) . . ?
N7 C46 C47 124.1(3) . . ?
C53 C46 N7 108.5(3) . . ?
C53 C46 C47 127.3(3) . . ?
C48 C47 C46 120.4(3) . . ?
C52 C47 C46 121.0(3) . . ?
C52 C47 C48 118.5(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.7(4) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.9(4) . . ?
C51 C52 H52 119.6 . . ?
N8 C53 C46 106.2(3) . . ?
N8 C53 C54 121.9(3) . . ?
C46 C53 C54 131.6(3) . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 C59 119.4(4) . . ?
C59 C54 C53 119.9(4) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 119.9(5) . . ?
C58 C59 H59 120.1 . . ?
N8 C60 H60A 109.5 . . ?
N8 C60 H60B 109.5 . . ?
N8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 110.1 . . ?
N6 C61 H61B 110.1 . . ?
N6 C61 C62 108.0(3) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
N9 C62 N10 112.2(3) . . ?
N9 C62 C61 123.3(3) . . ?
N10 C62 C61 124.4(3) . . ?
N9 C63 C64 122.7(3) . . ?
C70 C63 N9 109.3(3) . . ?
C70 C63 C64 128.0(3) . . ?
C65 C64 C63 121.3(3) . . ?
C65 C64 C69 118.2(3) . . ?
C69 C64 C63 120.5(3) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.4(4) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.5(4) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.7(4) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.8(4) . . ?
C68 C69 H69 119.6 . . ?
N10 C70 C71 120.7(3) . . ?
C63 C70 N10 105.5(3) . . ?
C63 C70 C71 133.7(3) . . ?
C72A C71 C70 130.5(7) . . ?
C72A C71 C76A 122.1(9) . . ?
C72B C71 C70 115.4(4) . . ?
C76A C71 C70 107.3(6) . . ?
C76B C71 C70 126.4(5) . . ?
C76B C71 C72B 117.7(5) . . ?
C71 C72A H72A 118.8 . . ?
C71 C72A C73A 122.4(14) . . ?
C73A C72A H72A 118.8 . . ?
C71 C72B H72B 120.4 . . ?
C73B C72B C71 119.2(6) . . ?
C73B C72B H72B 120.4 . . ?
C72A C73A H73A 122.4 . . ?
C74A C73A C72A 115.1(13) . . ?
C74A C73A H73A 122.4 . . ?
C72B C73B H73B 120.5 . . ?
C72B C73B C74B 119.0(7) . . ?
C74B C73B H73B 120.5 . . ?
C73A C74A H74A 116.5 . . ?
C73A C74A C75A 126.9(13) . . ?
C75A C74A H74A 116.5 . . ?
C73B C74B H74B 119.6 . . ?
C75B C74B C73B 120.7(7) . . ?
C75B C74B H74B 119.6 . . ?
C74A C75A H75A 123.6 . . ?
C76A C75A C74A 112.9(12) . . ?
C76A C75A H75A 123.6 . . ?
C74B C75B H75B 120.4 . . ?
C76B C75B C74B 119.2(7) . . ?
C76B C75B H75B 120.4 . . ?
C71 C76A H76A 119.7 . . ?
C75A C76A C71 120.7(11) . . ?
C75A C76A H76A 119.7 . . ?
C71 C76B C75B 124.1(7) . . ?
C71 C76B H76B 118.0 . . ?
C75B C76B H76B 118.0 . . ?
N10 C77 H77A 109.5 . . ?
N10 C77 H77B 109.5 . . ?
N10 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C79 C85 122.5(3) . . ?
C84 C79 C80 114.2(3) . . ?
C84 C79 C85 123.3(3) . . ?
F1 C80 C79 117.5(3) . . ?
C81 C80 F1 118.3(4) . . ?
C81 C80 C79 124.2(4) . . ?
C80 C81 H81 120.4 . . ?
C80 C81 C82 119.3(4) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 121.0 . . ?
C84 C83 C82 118.0(4) . . ?
C84 C83 H83 121.0 . . ?
F2 C84 C79 117.1(3) . . ?
F2 C84 C83 118.6(4) . . ?
C83 C84 C79 124.3(4) . . ?
O2 C85 O3 128.3(3) . . ?
O2 C85 C79 115.9(3) . . ?
O3 C85 C79 115.8(3) . . ?
N11 C86 C87 179.9(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
F3 B1 F5 107.9(4) . . ?
F4 B1 F3 109.7(3) . . ?
F4 B1 F5 111.0(4) . . ?
F6 B1 F3 108.6(4) . . ?
F6 B1 F4 109.6(4) . . ?
F6 B1 F5 109.9(4) . . ?
F7A B2 F8 105.0(5) . . ?
F7A B2 F9A 137.1(8) . . ?
F7A B2 F10A 110.7(7) . . ?
F8 B2 F7B 112.9(4) . . ?
F8 B2 F9A 112.1(7) . . ?
F8 B2 F10A 99.8(5) . . ?
F9A B2 F10A 83.8(7) . . ?
F9B B2 F7B 89.9(5) . . ?
F9B B2 F8 110.7(5) . . ?
F9B B2 F10B 120.5(5) . . ?
F10B B2 F7B 101.8(5) . . ?
F10B B2 F8 117.0(4) . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
N12 C89 C88 169.7(7) . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C91 C90A H90A 109.5 . . ?
C91 C90A H90B 109.5 . . ?
C91 C90A H90C 109.5 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C91 C90B H90D 109.5 . . ?
C91 C90B H90E 109.5 . . ?
C91 C90B H90F 109.5 . . ?
N13 C91 C90A 164.1(16) . . ?
N13 C91 C90B 172.9(13) . . ?
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 O1 2.047(2) . ?
Co1 O2 2.069(2) . ?
Co1 N1 2.194(3) . ?
Co1 N2 2.098(3) . ?
Co1 N4 2.129(3) . ?
Co1 N11 2.111(3) . ?
Co2 O1 1.971(2) . ?
Co2 O3 1.996(2) . ?
Co2 N6 2.259(3) . ?
Co2 N7 2.093(3) . ?
Co2 N9 2.071(3) . ?
F1 C80 1.349(5) . ?
F2 C84 1.347(4) . ?
O1 C1 1.345(4) . ?
O2 C85 1.239(4) . ?
O3 C85 1.247(4) . ?
N1 C8 1.478(4) . ?
N1 C9 1.486(4) . ?
N1 C26 1.468(4) . ?
N2 C10 1.321(4) . ?
N2 C11 1.390(4) . ?
N3 C10 1.329(4) . ?
N3 C18 1.386(4) . ?
N3 C25 1.452(4) . ?
N4 C27 1.318(4) . ?
N4 C28 1.379(4) . ?
N5 C27 1.328(4) . ?
N5 C35 1.382(5) . ?
N5 C42 1.456(4) . ?
N6 C43 1.496(4) . ?
N6 C44 1.454(4) . ?
N6 C61 1.468(4) . ?
N7 C45 1.328(4) . ?
N7 C46 1.386(4) . ?
N8 C45 1.329(4) . ?
N8 C53 1.365(5) . ?
N8 C60 1.474(4) . ?
N9 C62 1.314(4) . ?
N9 C63 1.384(4) . ?
N10 C62 1.317(4) . ?
N10 C70 1.379(4) . ?
N10 C77 1.451(5) . ?
N11 C86 1.119(5) . ?
C1 C2 1.389(5) . ?
C1 C7 1.389(4) . ?
C2 C3 1.384(5) . ?
C2 C8 1.500(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 C5 1.507(5) . ?
C4 C6 1.383(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.385(5) . ?
C7 C43 1.484(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.490(5) . ?
C11 C12 1.466(4) . ?
C11 C18 1.357(5) . ?
C12 C13 1.368(5) . ?
C12 C17 1.393(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.472(5) . ?
C19 C20 1.379(5) . ?
C19 C24 1.376(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.482(5) . ?
C28 C29 1.458(5) . ?
C28 C35 1.359(5) . ?
C29 C30 1.381(5) . ?
C29 C34 1.374(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.464(5) . ?
C36 C37 1.379(5) . ?
C36 C41 1.396(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.471(5) . ?
C46 C47 1.463(5) . ?
C46 C53 1.365(5) . ?
C47 C48 1.388(5) . ?
C47 C52 1.387(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.364(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.478(5) . ?
C54 C55 1.363(6) . ?
C54 C59 1.375(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.353(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.372(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(6) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.482(5) . ?
C63 C64 1.471(5) . ?
C63 C70 1.357(5) . ?
C64 C65 1.380(5) . ?
C64 C69 1.382(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.359(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.361(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.473(5) . ?
C71 C72A 1.271(18) . ?
C71 C72B 1.459(8) . ?
C71 C76A 1.459(11) . ?
C71 C76B 1.337(7) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.416(12) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.398(8) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.399(12) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.403(8) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.413(12) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.381(9) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.404(12) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.368(8) . ?
C76A H76A 0.9500 . ?
C76B H76B 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 C80 1.384(5) . ?
C79 C84 1.374(5) . ?
C79 C85 1.504(5) . ?
C80 C81 1.349(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.369(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.380(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.372(6) . ?
C86 C87 1.463(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
F3 B1 1.375(5) . ?
F4 B1 1.371(5) . ?
F5 B1 1.376(6) . ?
F6 B1 1.370(6) . ?
F7A B2 1.360(10) . ?
F7B B2 1.455(7) . ?
F8 B2 1.361(5) . ?
F9A B2 1.386(11) . ?
F9B B2 1.337(7) . ?
F10A B2 1.407(10) . ?
F10B B2 1.348(6) . ?
N12 C89 1.097(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 C89 1.423(8) . ?
N13 C91 1.173(10) . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
C90A C91 1.331(18) . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C90B C91 1.312(12) . ?
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
Co1 O1 C1 C2 -52.7(4) . . . . ?
Co1 O1 C1 C7 126.5(3) . . . . ?
Co1 O2 C85 O3 -7.5(6) . . . . ?
Co1 O2 C85 C79 172.0(2) . . . . ?
Co1 N1 C8 C2 -65.7(3) . . . . ?
Co1 N1 C9 C10 25.9(3) . . . . ?
Co1 N1 C26 C27 40.2(3) . . . . ?
Co1 N2 C10 N3 -153.0(2) . . . . ?
Co1 N2 C10 C9 28.2(4) . . . . ?
Co1 N2 C11 C12 -40.7(5) . . . . ?
Co1 N2 C11 C18 142.3(3) . . . . ?
Co1 N4 C27 N5 179.6(2) . . . . ?
Co1 N4 C27 C26 1.6(4) . . . . ?
Co1 N4 C28 C29 0.6(6) . . . . ?
Co1 N4 C28 C35 -179.2(3) . . . . ?
Co2 O1 C1 C2 121.9(3) . . . . ?
Co2 O1 C1 C7 -58.8(4) . . . . ?
Co2 O3 C85 O2 -12.4(6) . . . . ?
Co2 O3 C85 C79 168.0(2) . . . . ?
Co2 N6 C43 C7 -44.7(3) . . . . ?
Co2 N6 C44 C45 38.1(3) . . . . ?
Co2 N6 C61 C62 37.0(3) . . . . ?
Co2 N7 C45 N8 -178.7(2) . . . . ?
Co2 N7 C45 C44 0.6(4) . . . . ?
Co2 N7 C46 C47 0.1(6) . . . . ?
Co2 N7 C46 C53 178.1(3) . . . . ?
Co2 N9 C62 N10 -163.1(2) . . . . ?
Co2 N9 C62 C61 11.9(4) . . . . ?
Co2 N9 C63 C64 -26.9(6) . . . . ?
Co2 N9 C63 C70 154.4(3) . . . . ?
F1 C80 C81 C82 179.9(5) . . . . ?
O1 C1 C2 C3 178.6(3) . . . . ?
O1 C1 C2 C8 1.7(5) . . . . ?
O1 C1 C7 C6 -179.3(3) . . . . ?
O1 C1 C7 C43 -7.4(5) . . . . ?
N1 C9 C10 N2 -38.3(4) . . . . ?
N1 C9 C10 N3 143.2(3) . . . . ?
N1 C26 C27 N4 -30.0(4) . . . . ?
N1 C26 C27 N5 152.3(3) . . . . ?
N2 C11 C12 C13 -39.7(5) . . . . ?
N2 C11 C12 C17 139.5(4) . . . . ?
N2 C11 C18 N3 0.7(4) . . . . ?
N2 C11 C18 C19 -177.4(3) . . . . ?
N3 C18 C19 C20 119.5(4) . . . . ?
N3 C18 C19 C24 -62.4(5) . . . . ?
N4 C28 C29 C30 -55.5(5) . . . . ?
N4 C28 C29 C34 125.3(4) . . . . ?
N4 C28 C35 N5 0.1(4) . . . . ?
N4 C28 C35 C36 175.2(4) . . . . ?
N5 C35 C36 C37 127.5(4) . . . . ?
N5 C35 C36 C41 -51.2(5) . . . . ?
N6 C44 C45 N7 -27.9(5) . . . . ?
N6 C44 C45 N8 151.3(4) . . . . ?
N6 C61 C62 N9 -36.4(5) . . . . ?
N6 C61 C62 N10 138.0(3) . . . . ?
N7 C46 C47 C48 40.6(5) . . . . ?
N7 C46 C47 C52 -141.3(4) . . . . ?
N7 C46 C53 N8 -0.6(4) . . . . ?
N7 C46 C53 C54 -175.0(4) . . . . ?
N8 C53 C54 C55 -108.8(5) . . . . ?
N8 C53 C54 C59 68.4(5) . . . . ?
N9 C63 C64 C65 -43.2(5) . . . . ?
N9 C63 C64 C69 138.4(4) . . . . ?
N9 C63 C70 N10 -0.4(4) . . . . ?
N9 C63 C70 C71 -179.7(4) . . . . ?
N10 C70 C71 C72A -86.1(10) . . . . ?
N10 C70 C71 C72B -96.5(5) . . . . ?
N10 C70 C71 C76A 89.7(7) . . . . ?
N10 C70 C71 C76B 75.7(7) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C8 N1 63.6(4) . . . . ?
C1 C7 C43 N6 62.0(4) . . . . ?
C2 C1 C7 C6 0.0(5) . . . . ?
C2 C1 C7 C43 171.9(3) . . . . ?
C2 C3 C4 C5 -177.2(3) . . . . ?
C2 C3 C4 C6 0.3(5) . . . . ?
C3 C2 C8 N1 -113.2(3) . . . . ?
C3 C4 C6 C7 -1.0(5) . . . . ?
C4 C6 C7 C1 0.9(5) . . . . ?
C4 C6 C7 C43 -170.7(3) . . . . ?
C5 C4 C6 C7 176.4(3) . . . . ?
C6 C7 C43 N6 -126.2(3) . . . . ?
C7 C1 C2 C3 -0.7(5) . . . . ?
C7 C1 C2 C8 -177.6(3) . . . . ?
C8 N1 C9 C10 -96.2(3) . . . . ?
C8 N1 C26 C27 159.8(3) . . . . ?
C8 C2 C3 C4 177.4(3) . . . . ?
C9 N1 C8 C2 54.9(3) . . . . ?
C9 N1 C26 C27 -76.6(3) . . . . ?
C10 N2 C11 C12 176.2(3) . . . . ?
C10 N2 C11 C18 -0.7(4) . . . . ?
C10 N3 C18 C11 -0.5(4) . . . . ?
C10 N3 C18 C19 177.9(3) . . . . ?
C11 N2 C10 N3 0.4(4) . . . . ?
C11 N2 C10 C9 -178.3(3) . . . . ?
C11 C12 C13 C14 178.7(4) . . . . ?
C11 C12 C17 C16 -177.8(4) . . . . ?
C11 C18 C19 C20 -62.6(5) . . . . ?
C11 C18 C19 C24 115.5(4) . . . . ?
C12 C11 C18 N3 -175.8(3) . . . . ?
C12 C11 C18 C19 6.0(7) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C12 C17 C16 1.4(6) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C12 -1.2(6) . . . . ?
C17 C12 C13 C14 -0.5(6) . . . . ?
C18 N3 C10 N2 0.0(4) . . . . ?
C18 N3 C10 C9 178.7(3) . . . . ?
C18 C11 C12 C13 136.5(4) . . . . ?
C18 C11 C12 C17 -44.3(6) . . . . ?
C18 C19 C20 C21 177.6(3) . . . . ?
C18 C19 C24 C23 -177.8(3) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C25 N3 C10 N2 -175.8(3) . . . . ?
C25 N3 C10 C9 2.9(6) . . . . ?
C25 N3 C18 C11 175.4(3) . . . . ?
C25 N3 C18 C19 -6.3(5) . . . . ?
C26 N1 C8 C2 177.5(3) . . . . ?
C26 N1 C9 C10 141.5(3) . . . . ?
C27 N4 C28 C29 179.5(3) . . . . ?
C27 N4 C28 C35 -0.3(4) . . . . ?
C27 N5 C35 C28 0.0(4) . . . . ?
C27 N5 C35 C36 -175.5(3) . . . . ?
C28 N4 C27 N5 0.3(4) . . . . ?
C28 N4 C27 C26 -177.7(3) . . . . ?
C28 C29 C30 C31 -179.6(3) . . . . ?
C28 C29 C34 C33 179.3(4) . . . . ?
C28 C35 C36 C37 -46.9(6) . . . . ?
C28 C35 C36 C41 134.4(4) . . . . ?
C29 C28 C35 N5 -179.7(4) . . . . ?
C29 C28 C35 C36 -4.6(7) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 C29 0.1(7) . . . . ?
C34 C29 C30 C31 -0.4(6) . . . . ?
C35 N5 C27 N4 -0.2(4) . . . . ?
C35 N5 C27 C26 177.7(3) . . . . ?
C35 C28 C29 C30 124.3(4) . . . . ?
C35 C28 C29 C34 -54.9(6) . . . . ?
C35 C36 C37 C38 -177.9(4) . . . . ?
C35 C36 C41 C40 177.5(3) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C37 C36 C41 C40 -1.3(6) . . . . ?
C37 C38 C39 C40 -1.9(6) . . . . ?
C38 C39 C40 C41 1.5(6) . . . . ?
C39 C40 C41 C36 0.1(6) . . . . ?
C41 C36 C37 C38 0.8(6) . . . . ?
C42 N5 C27 N4 -177.7(3) . . . . ?
C42 N5 C27 C26 0.2(6) . . . . ?
C42 N5 C35 C28 177.5(3) . . . . ?
C42 N5 C35 C36 2.0(6) . . . . ?
C43 N6 C44 C45 162.6(3) . . . . ?
C43 N6 C61 C62 -85.3(3) . . . . ?
C44 N6 C43 C7 -166.1(3) . . . . ?
C44 N6 C61 C62 152.6(3) . . . . ?
C45 N7 C46 C47 -177.2(3) . . . . ?
C45 N7 C46 C53 0.8(4) . . . . ?
C45 N8 C53 C46 0.2(4) . . . . ?
C45 N8 C53 C54 175.3(4) . . . . ?
C46 N7 C45 N8 -0.6(4) . . . . ?
C46 N7 C45 C44 178.7(3) . . . . ?
C46 C47 C48 C49 178.2(3) . . . . ?
C46 C47 C52 C51 -178.3(3) . . . . ?
C46 C53 C54 C55 64.8(6) . . . . ?
C46 C53 C54 C59 -118.0(5) . . . . ?
C47 C46 C53 N8 177.3(4) . . . . ?
C47 C46 C53 C54 2.9(7) . . . . ?
C47 C48 C49 C50 -0.2(6) . . . . ?
C48 C47 C52 C51 -0.1(5) . . . . ?
C48 C49 C50 C51 0.5(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C47 0.5(6) . . . . ?
C52 C47 C48 C49 0.0(5) . . . . ?
C53 N8 C45 N7 0.3(4) . . . . ?
C53 N8 C45 C44 -179.0(4) . . . . ?
C53 C46 C47 C48 -137.0(4) . . . . ?
C53 C46 C47 C52 41.1(6) . . . . ?
C53 C54 C55 C56 176.0(4) . . . . ?
C53 C54 C59 C58 -174.9(4) . . . . ?
C54 C55 C56 C57 -0.9(6) . . . . ?
C55 C54 C59 C58 2.3(7) . . . . ?
C55 C56 C57 C58 1.8(7) . . . . ?
C56 C57 C58 C59 -0.7(7) . . . . ?
C57 C58 C59 C54 -1.4(7) . . . . ?
C59 C54 C55 C56 -1.2(6) . . . . ?
C60 N8 C45 N7 174.5(3) . . . . ?
C60 N8 C45 C44 -4.8(6) . . . . ?
C60 N8 C53 C46 -173.8(4) . . . . ?
C60 N8 C53 C54 1.2(6) . . . . ?
C61 N6 C43 C7 72.0(3) . . . . ?
C61 N6 C44 C45 -75.0(3) . . . . ?
C62 N9 C63 C64 179.8(3) . . . . ?
C62 N9 C63 C70 1.0(4) . . . . ?
C62 N10 C70 C63 -0.5(4) . . . . ?
C62 N10 C70 C71 179.0(4) . . . . ?
C63 N9 C62 N10 -1.4(4) . . . . ?
C63 N9 C62 C61 173.6(3) . . . . ?
C63 C64 C65 C66 -178.1(4) . . . . ?
C63 C64 C69 C68 177.7(4) . . . . ?
C63 C70 C71 C72A 93.1(11) . . . . ?
C63 C70 C71 C72B 82.7(6) . . . . ?
C63 C70 C71 C76A -91.1(8) . . . . ?
C63 C70 C71 C76B -105.1(6) . . . . ?
C64 C63 C70 N10 -179.0(3) . . . . ?
C64 C63 C70 C71 1.7(7) . . . . ?
C64 C65 C66 C67 -0.6(7) . . . . ?
C65 C64 C69 C68 -0.7(7) . . . . ?
C65 C66 C67 C68 1.4(8) . . . . ?
C66 C67 C68 C69 -1.9(9) . . . . ?
C67 C68 C69 C64 1.5(8) . . . . ?
C69 C64 C65 C66 0.3(6) . . . . ?
C70 N10 C62 N9 1.2(4) . . . . ?
C70 N10 C62 C61 -173.7(3) . . . . ?
C70 C63 C64 C65 135.2(4) . . . . ?
C70 C63 C64 C69 -43.1(6) . . . . ?
C70 C71 C72A C73A 175.1(9) . . . . ?
C70 C71 C72B C73B 173.3(5) . . . . ?
C70 C71 C76A C75A -175.5(10) . . . . ?
C70 C71 C76B C75B -174.1(5) . . . . ?
C71 C72A C73A C74A -1(2) . . . . ?
C71 C72B C73B C74B 1.4(10) . . . . ?
C72A C71 C76A C75A 0.7(17) . . . . ?
C72A C73A C74A C75A 1(2) . . . . ?
C72B C71 C76B C75B -2.1(9) . . . . ?
C72B C73B C74B C75B -1.6(10) . . . . ?
C73A C74A C75A C76A -0.1(19) . . . . ?
C73B C74B C75B C76B 0.1(10) . . . . ?
C74A C75A C76A C71 -0.5(17) . . . . ?
C74B C75B C76B C71 1.9(10) . . . . ?
C76A C71 C72A C73A -0.1(18) . . . . ?
C76B C71 C72B C73B 0.4(9) . . . . ?
C77 N10 C62 N9 -179.4(3) . . . . ?
C77 N10 C62 C61 5.7(6) . . . . ?
C77 N10 C70 C63 -179.9(3) . . . . ?
C77 N10 C70 C71 -0.4(6) . . . . ?
C79 C80 C81 C82 0.8(8) . . . . ?
C80 C79 C84 F2 -175.2(4) . . . . ?
C80 C79 C84 C83 3.4(7) . . . . ?
C80 C79 C85 O2 48.9(5) . . . . ?
C80 C79 C85 O3 -131.5(4) . . . . ?
C80 C81 C82 C83 -0.2(8) . . . . ?
C81 C82 C83 C84 1.1(8) . . . . ?
C82 C83 C84 F2 175.7(4) . . . . ?
C82 C83 C84 C79 -2.9(7) . . . . ?
C84 C79 C80 F1 178.6(4) . . . . ?
C84 C79 C80 C81 -2.3(7) . . . . ?
C84 C79 C85 O2 -129.9(4) . . . . ?
C84 C79 C85 O3 49.7(5) . . . . ?
C85 C79 C80 F1 -0.3(6) . . . . ?
C85 C79 C80 C81 178.9(4) . . . . ?
C85 C79 C84 F2 3.6(6) . . . . ?
C85 C79 C84 C83 -177.8(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.145 0.236 0.699 100.7 35.8 ?
2 0.145 0.764 0.301 100.7 35.8 ?
3 0.500 0.500 0.000 438.7 132.2 ?
