#------------------------------------------------------------------------------
#$Date: 2020-06-04 01:49:32 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135054.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_4135054
loop_
_publ_author_name
'Gransbury, Gemma K.'
'Livesay, Brooke N.'
'Janetzki, Jett T.'
'Hay, Moya A.'
'Gable, Robert W.'
'Shores, Matthew P.'
'Starikova, Alyona'
'Boskovic, Colette'
_publ_section_title
;
 Understanding the Origin of One- or Two-Step Valence Tautomeric
 Transitions in Bis(dioxolene)-Bridged Dinuclear Cobalt Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01073
_journal_year                    2020
_chemical_formula_moiety
'C57 H52 Br4 Co2 N8 O4, 2(Cl1 O4), 3.86(C3 H6 O)'
_chemical_formula_sum            'C68.58 H75.16 Br4 Cl2 Co2 N8 O15.86'
_chemical_formula_weight         1773.64
_chemical_name_systematic
'(mu2-3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4'-7,7'-tetrabromo-5,5'-6,6'-tetraolato)-bis(tris (2-pyridylmethyl)amine)-di-cobalt(III) bis(perchlorate) acetone solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                111.532(2)
_cell_angle_beta                 90.341(2)
_cell_angle_gamma                109.649(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4672(4)
_cell_length_b                   15.7188(4)
_cell_length_c                   20.5224(5)
_cell_measurement_reflns_used    18131
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      74.2090
_cell_measurement_theta_min      3.9010
_cell_volume                     3764.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   46.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.2063   37.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   84.00  125.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063   19.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   69.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   58.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -94.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125 -111.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega   90.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125 -111.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -45.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -30.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega   54.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   51.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -30.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125 -111.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   64.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063 -125.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   64.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063 -125.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   55.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063 -125.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063 -125.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega    4.00   82.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063  -99.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega    4.00   30.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   29.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125 -111.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -45.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
 21 omega  113.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125   45.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 22 omega  121.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125   61.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 23 omega   83.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   78.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125   45.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   26.00   53.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063   19.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega    2.00  120.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063   57.0000  -90.0000 118

#__ type_ start__ end____ width___ exp.time_
 27 omega   27.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -30.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega   21.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125    0.0000  -90.0000 150

#__ type_ start__ end____ width___ exp.time_
 29 omega   76.00  101.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063   19.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   33.00   58.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063   19.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega    8.00  118.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063   37.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
 32 omega   21.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125  -77.0000  120.0000 124

#__ type_ start__ end____ width___ exp.time_
 33 omega   27.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.4125 -111.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 34 omega   38.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.2063 -125.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0946653000
_diffrn_orient_matrix_UB_12      -0.0323901000
_diffrn_orient_matrix_UB_13      -0.0228955000
_diffrn_orient_matrix_UB_21      -0.0639131000
_diffrn_orient_matrix_UB_22      -0.0667911000
_diffrn_orient_matrix_UB_23      -0.0743777000
_diffrn_orient_matrix_UB_31      0.0451286000
_diffrn_orient_matrix_UB_32      0.0853491000
_diffrn_orient_matrix_UB_33      -0.0245209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29829
_diffrn_reflns_point_group_measured_fraction_full 0.613
_diffrn_reflns_point_group_measured_fraction_max 0.588
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.836
_diffrn_reflns_theta_min         3.523
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.168
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1795
_exptl_crystal_recrystallization_method
'Crystallised from acetone/cyclohexane'
_exptl_crystal_size_max          0.3082
_exptl_crystal_size_mid          0.1554
_exptl_crystal_size_min          0.0991
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(4)
_refine_ls_extinction_coef       0.00020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1894
_refine_ls_number_reflns         18197
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      81.750
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0371
_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)+(0.0634P)²+2.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.220
_reflns_Friedel_fraction_full    0.233
_reflns_Friedel_fraction_max     0.212
_reflns_number_gt                17074
_reflns_number_total             18197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01073_si_003.cif
_cod_data_source_block           2b-pd-3p9acetone
_cod_original_cell_volume        3764.12(19)
_cod_database_code               4135054
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C135 H146 Br8 Cl4 Co4 N16 O31'
_chemical_oxdiff_usercomment     '[Co2(tpa)2(Br4spiro)](ClO4)2 green rod 130K'
_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.
;
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.518(4)
 0.482(4)
2. 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
3. Restrained distances
 C12S-C10S
 2.55 with sigma of 0.001
 C11S-C12S = C11S-C10S
 1.48 with sigma of 0.001
 O4S-C12S = O4S-C10S
 2.33 with sigma of 0.001
 C11S-O4S
 1.2 with sigma of 0.001
 C5S-O2S
 1.2 with sigma of 0.001
 C4S-C6S
 2.55 with sigma of 0.001
 C5S-C4S = C5S-C6S
 1.48 with sigma of 0.001
 Cl3-O14 = Cl3-O13 = Cl3-O16 = Cl3-O15
 1.44 with sigma of 0.001
 O14-O13 = O14-O16 = O14-O15 = O13-O16 = O13-O15 = O16-O15
 2.35074 with sigma of 0.001
 Cl1-O7 = Cl1-O5 = Cl1-O8 = Cl1-O6
 1.44 with sigma of 0.001
 O7-O5 = O7-O8 = O7-O6 = O5-O8 = O5-O6 = O8-O6
 2.35074 with sigma of 0.001
 Cl1A-O7A = Cl1A-O6A = Cl1A-O5A = Cl1A-O8A
 1.44 with sigma of 0.001
 O7A-O6A = O7A-O5A = O7A-O8A = O6A-O5A = O6A-O8A = O5A-O8A
 2.35074 with sigma of 0.001
 O3S-O8A_$1
 -3 with sigma of 0.001
 Cl2-O11
 1.47 with sigma of 0.002
 O12-O9 = O12-O10 = O12-O11 = O9-O10 = O9-O11 = O10-O11
 2.35074 with sigma of 0.001
 Cl2-O12 = Cl2-O9 = Cl2-O10 = Cl3-O11
 1.44 with sigma of 0.001
4. Restrained planarity
 O4S, C10S, C11S, C12S
 with sigma of 0.005
 O2S, C4S, C5S, C6S
 with sigma of 0.005
5. Uiso/Uaniso restraints and constraints
Uanis(C11S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O4S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O8S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C5S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C4S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C6S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O19A) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(O18A) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(O12) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C12S) = Uanis(C10S)
Uanis(O4S) = Uanis(C11S) = Uanis(C12S) = Uanis(C10S)
Uanis(O8S) = Uanis(C23S) = Uanis(C22S) = Uanis(C24S)
Uanis(O2S) = Uanis(O2SA)
Uanis(C4S) = Uanis(C4SA)
Uanis(C5S) = Uanis(C5SA)
Uanis(C6S) = Uanis(C6SA)
Uanis(Cl3) = Uanis(Cl3A)
Uanis(O14) = Uanis(O14A)
Uanis(O13) = Uanis(O13A)
Uanis(O16) = Uanis(O16A)
Uanis(O15) = Uanis(O15A)
Uanis(O17) = Uanis(O17A)
Uanis(O19) = Uanis(O19A)
Uanis(O20) = Uanis(O20A)
Uanis(O18) = Uanis(O18A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(O5) = Uanis(O5A)
Uanis(O6) = Uanis(O6A)
Uanis(O7) = Uanis(O7A)
Uanis(O8) = Uanis(O8A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(O12) = Uanis(O12A)
Uanis(O9) = Uanis(O9A)
Uanis(O10) = Uanis(O10A)
Uanis(O11) = Uanis(O11A)
6. Same fragment restrains
{Cl2, O9, O10, O11, O12} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl2A, O9A, O10A, O11A, O12A}
{Cl3, O13, O14, O15, O16} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl3A, O13A, O14A, O15A, O16A}
{O2S, C4S, C5S, C6S} sigma for 1-2: 0.01, 1-3: 0.04
as
{O2SA, C4SA, C5SA, C6SA}
7. Others
 Sof(Cl2A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(Cl2)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(1)
 Sof(Cl4A)=Sof(O17A)=Sof(O18A)=Sof(O19A)=Sof(O20A)=1-FVAR(2)
 Sof(Cl4)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=Sof(O8S)=Sof(C22S)=Sof(H22C)=
 Sof(H22D)=Sof(H22E)=Sof(C23S)=Sof(C24S)=Sof(H24C)=Sof(H24D)=Sof(H24E)=FVAR(2)
 Sof(Cl3A)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16A)=1-FVAR(3)
 Sof(Cl3)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(3)
 Sof(Cl1A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(4)
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(4)
 Sof(O2SA)=Sof(C4SA)=Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=Sof(C5SA)=Sof(C6SA)=
 Sof(H6SD)=Sof(H6SE)=Sof(H6SF)=1-FVAR(5)
 Sof(O2S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=Sof(C5S)=Sof(C6S)=Sof(H6SA)=
 Sof(H6SB)=Sof(H6SC)=FVAR(5)
8.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C21A(H21A,H21B), C27A(H27A,H27B), C33A(H33A,H33B), C39A(H39A,
 H39B), C45A(H45A,H45B), C51A(H51A,H51B), C57A(H57A,H57B), C10B(H10C,H10D),
 C21B(H21C,H21D), C27B(H27C,H27D), C33B(H33C,H33D), C39B(H39C,H39D), C45B(H45C,
 H45D), C51B(H51C,H51D), C57B(H57C,H57D)
8.b Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C28A(H28A), C29A(H29A),
 C30A(H30A), C31A(H31A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C46A(H46A), C47A(H47A),
 C48A(H48A), C49A(H49A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A),
 C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C28B(H28B), C29B(H29B),
 C30B(H30B), C31B(H31B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B),
 C40B(H40B), C41B(H41B), C42B(H42B), C43B(H43B), C46B(H46B), C47B(H47B),
 C48B(H48B), C49B(H49B), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B)
8.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C19A(H19A,H19B,H19C), C20A(H20A,
 H20B,H20C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C19B(H19D,H19E,H19F),
 C20B(H20D,H20E,H20F), C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,
 H4SC), C6S(H6SA,H6SB,H6SC), C4SA(H4SD,H4SE,H4SF), C6SA(H6SD,H6SE,H6SF),
 C7S(H7SA,H7SB,H7SC), C9S(H9SA,H9SB,H9SC), C10S(H10E,H10F,H10G), C12S(H12A,H12B,
 H12C), C13S(H13A,H13B,H13C), C15S(H15A,H15B,H15C), C16S(H16A,H16B,H16C),
 C18S(H18A,H18B,H18C), C19S(H19G,H19H,H19I), C21S(H21E,H21F,H21G), C22S(H22C,
 H22D,H22E), C24S(H24C,H24D,H24E)
;
_olex2_exptl_crystal_mounting_method 'Mounted on loop with cryoprotectant oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
Br1A Br 0.71061(12) 0.38414(10) 0.13548(8) 0.03277(14) Uani 1 1 d . . . . .
Br2A Br 0.30598(12) 0.50910(10) 0.25059(8) 0.03054(14) Uani 1 1 d . . . . .
Br3A Br -0.08707(12) 0.33370(11) 0.04678(8) 0.03614(15) Uani 1 1 d . . . . .
Br4A Br 0.25895(12) 0.20090(10) 0.17212(8) 0.03152(14) Uani 1 1 d . . . . .
Co1A Co 0.65428(14) 0.57220(12) 0.37058(9) 0.0337(2) Uani 1 1 d . . . . .
Co2A Co -0.12319(14) 0.13946(12) 0.18971(9) 0.0286(2) Uani 1 1 d . . . . .
O1A O 0.5220(4) 0.5546(4) 0.3297(2) 0.0354(10) Uani 1 1 d . . . . .
O2A O 0.6856(4) 0.5096(4) 0.2811(2) 0.0352(10) Uani 1 1 d . . . . .
O3A O 0.0246(4) 0.1639(3) 0.1892(2) 0.0292(9) Uani 1 1 d . . . . .
O4A O -0.1098(4) 0.2259(3) 0.1443(2) 0.0315(9) Uani 1 1 d . . . . .
N1A N 0.7948(5) 0.5947(4) 0.4139(3) 0.0396(14) Uani 1 1 d . . . . .
N2A N 0.6297(5) 0.6375(4) 0.4658(3) 0.0373(13) Uani 1 1 d . . . . .
N3A N 0.7280(6) 0.6970(5) 0.3629(3) 0.0419(14) Uani 1 1 d . . . . .
N4A N 0.6091(5) 0.4485(4) 0.3791(3) 0.0334(12) Uani 1 1 d . . . . .
N5A N -0.1425(5) 0.0468(4) 0.2351(3) 0.0333(12) Uani 1 1 d . . . . .
N6A N -0.2709(5) 0.1198(4) 0.1950(3) 0.0341(12) Uani 1 1 d . . . . .
N7A N -0.1486(4) 0.0270(4) 0.1039(3) 0.0299(11) Uani 1 1 d . . . . .
N8A N -0.0811(5) 0.2411(4) 0.2846(3) 0.0321(11) Uani 1 1 d . . . . .
C1A C 0.5086(5) 0.4959(5) 0.2604(3) 0.0288(13) Uani 1 1 d . . . . .
C2A C 0.5952(5) 0.4704(5) 0.2353(3) 0.0280(12) Uani 1 1 d . . . . .
C3A C 0.5853(6) 0.4077(5) 0.1646(3) 0.0305(13) Uani 1 1 d . . . . .
C4A C 0.4902(5) 0.3694(4) 0.1194(3) 0.0246(11) Uani 1 1 d . . . . .
C5A C 0.4056(5) 0.3969(4) 0.1438(3) 0.0232(11) Uani 1 1 d . . . . .
C6A C 0.4154(5) 0.4619(4) 0.2142(3) 0.0266(12) Uani 1 1 d . . . . .
C7A C 0.4613(5) 0.2990(5) 0.0414(3) 0.0289(13) Uani 1 1 d . . . . .
C8A C 0.4805(7) 0.2040(5) 0.0277(4) 0.0429(17) Uani 1 1 d . . . . .
H8AA H 0.557282 0.218153 0.034595 0.064 Uiso 1 1 calc GR . . . .
H8AB H 0.449758 0.157533 -0.021005 0.064 Uiso 1 1 calc GR . . . .
H8AC H 0.446668 0.175421 0.060794 0.064 Uiso 1 1 calc GR . . . .
C9A C 0.5200(6) 0.3482(6) -0.0068(3) 0.0406(16) Uani 1 1 d . . . . .
H9AA H 0.505018 0.407775 0.001029 0.061 Uiso 1 1 calc GR . . . .
H9AB H 0.495525 0.302722 -0.056452 0.061 Uiso 1 1 calc GR . . . .
H9AC H 0.596890 0.365501 0.004262 0.061 Uiso 1 1 calc GR . . . .
C10A C 0.3403(5) 0.2742(5) 0.0279(3) 0.0290(12) Uani 1 1 d . . . . .
H10A H 0.301234 0.209336 0.029356 0.035 Uiso 1 1 calc R . . . .
H10B H 0.320023 0.271300 -0.019566 0.035 Uiso 1 1 calc R . . . .
C11A C 0.3110(5) 0.3543(5) 0.0854(3) 0.0267(11) Uani 1 1 d . . . . .
C12A C 0.0637(5) 0.2234(4) 0.1550(3) 0.0248(11) Uani 1 1 d . . . . .
C13A C -0.0104(5) 0.2542(4) 0.1293(3) 0.0260(12) Uani 1 1 d . . . . .
C14A C 0.0230(5) 0.3103(4) 0.0888(3) 0.0276(12) Uani 1 1 d . . . . .
C15A C 0.1293(5) 0.3433(4) 0.0784(3) 0.0257(11) Uani 1 1 d . . . . .
C16A C 0.2020(5) 0.3150(4) 0.1045(3) 0.0238(11) Uani 1 1 d . . . . .
C17A C 0.1674(5) 0.2532(4) 0.1414(3) 0.0258(12) Uani 1 1 d . . . . .
C18A C 0.1815(5) 0.4082(5) 0.0380(3) 0.0284(12) Uani 1 1 d . . . . .
C19A C 0.1595(6) 0.5024(5) 0.0584(4) 0.0389(15) Uani 1 1 d . . . . .
H19A H 0.083893 0.486678 0.043677 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.203203 0.542737 0.034774 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.177104 0.538771 0.109812 0.058 Uiso 1 1 calc GR . . . .
C20A C 0.1491(6) 0.3490(6) -0.0421(3) 0.0407(16) Uani 1 1 d . . . . .
H20A H 0.165818 0.289286 -0.055461 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.188460 0.388828 -0.067353 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.072414 0.331071 -0.054565 0.061 Uiso 1 1 calc GR . . . .
C21A C 0.3009(5) 0.4338(5) 0.0614(3) 0.0299(13) Uani 1 1 d . . . . .
H21A H 0.341250 0.435823 0.021543 0.036 Uiso 1 1 calc R . . . .
H21B H 0.330398 0.499081 0.100979 0.036 Uiso 1 1 calc R . . . .
C22A C 0.5399(7) 0.6533(5) 0.4827(3) 0.0370(15) Uani 1 1 d . . . . .
H22A H 0.483775 0.633762 0.445920 0.044 Uiso 1 1 calc R . . . .
C23A C 0.5263(7) 0.6971(5) 0.5519(4) 0.0452(18) Uani 1 1 d . . . . .
H23A H 0.462569 0.708891 0.563109 0.054 Uiso 1 1 calc R . . . .
C24A C 0.6100(7) 0.7238(5) 0.6057(3) 0.0448(18) Uani 1 1 d . . . . .
H24A H 0.603459 0.753969 0.654069 0.054 Uiso 1 1 calc R . . . .
C25A C 0.7002(7) 0.7059(5) 0.5873(3) 0.0404(17) Uani 1 1 d . . . . .
H25A H 0.756142 0.721727 0.623090 0.049 Uiso 1 1 calc R . . . .
C26A C 0.7106(6) 0.6644(5) 0.5160(3) 0.0360(15) Uani 1 1 d . . . . .
C27A C 0.8101(7) 0.6505(6) 0.4925(4) 0.048(2) Uani 1 1 d . . . . .
H27A H 0.831770 0.614201 0.516907 0.057 Uiso 1 1 calc R . . . .
H27B H 0.867888 0.715401 0.505779 0.057 Uiso 1 1 calc R . . . .
C28A C 0.6803(7) 0.7532(6) 0.3500(3) 0.0451(18) Uani 1 1 d . . . . .
H28A H 0.605051 0.734566 0.346193 0.054 Uiso 1 1 calc R . . . .
C29A C 0.7427(9) 0.8389(6) 0.3423(4) 0.058(2) Uani 1 1 d . . . . .
H29A H 0.709504 0.878956 0.333450 0.070 Uiso 1 1 calc R . . . .
C30A C 0.8485(9) 0.8653(7) 0.3473(5) 0.061(2) Uani 1 1 d . . . . .
H30A H 0.889997 0.923473 0.341431 0.073 Uiso 1 1 calc R . . . .
C31A C 0.8982(8) 0.8078(7) 0.3611(4) 0.055(2) Uani 1 1 d . . . . .
H31A H 0.973436 0.825716 0.365490 0.066 Uiso 1 1 calc R . . . .
C32A C 0.8323(7) 0.7228(6) 0.3683(4) 0.0450(18) Uani 1 1 d . . . . .
C33A C 0.8740(7) 0.6515(6) 0.3790(4) 0.0470(18) Uani 1 1 d . . . . .
H33A H 0.944309 0.686835 0.409454 0.056 Uiso 1 1 calc R . . . .
H33B H 0.882719 0.606085 0.332889 0.056 Uiso 1 1 calc R . . . .
C34A C 0.5083(6) 0.3843(5) 0.3668(3) 0.0385(15) Uani 1 1 d . . . . .
H34A H 0.450866 0.403596 0.359618 0.046 Uiso 1 1 calc R . . . .
C35A C 0.4868(7) 0.2900(6) 0.3645(4) 0.0437(17) Uani 1 1 d . . . . .
H35A H 0.415524 0.244593 0.354138 0.052 Uiso 1 1 calc R . . . .
C36A C 0.5707(7) 0.2633(6) 0.3774(4) 0.0467(18) Uani 1 1 d . . . . .
H36A H 0.557168 0.199813 0.377018 0.056 Uiso 1 1 calc R . . . .
C37A C 0.6741(7) 0.3296(6) 0.3907(4) 0.0415(17) Uani 1 1 d . . . . .
H37A H 0.732663 0.312831 0.400105 0.050 Uiso 1 1 calc R . . . .
C38A C 0.6903(6) 0.4215(5) 0.3901(3) 0.0371(15) Uani 1 1 d . . . . .
C39A C 0.7986(6) 0.4945(5) 0.3955(4) 0.0398(16) Uani 1 1 d . . . . .
H39A H 0.825779 0.473990 0.349746 0.048 Uiso 1 1 calc R . . . .
H39B H 0.848184 0.496485 0.432283 0.048 Uiso 1 1 calc R . . . .
C40A C -0.3214(6) 0.1719(6) 0.1802(4) 0.0384(15) Uani 1 1 d . . . . .
H40A H -0.283323 0.221549 0.164072 0.046 Uiso 1 1 calc R . . . .
C41A C -0.4263(6) 0.1563(6) 0.1874(4) 0.0431(17) Uani 1 1 d . . . . .
H41A H -0.460455 0.194340 0.176411 0.052 Uiso 1 1 calc R . . . .
C42A C -0.4824(7) 0.0832(7) 0.2112(4) 0.0482(18) Uani 1 1 d . . . . .
H42A H -0.555202 0.070748 0.216767 0.058 Uiso 1 1 calc R . . . .
C43A C -0.4298(6) 0.0299(6) 0.2263(4) 0.0427(16) Uani 1 1 d . . . . .
H43A H -0.466243 -0.020169 0.242397 0.051 Uiso 1 1 calc R . . . .
C44A C -0.3240(6) 0.0493(5) 0.2180(4) 0.0354(14) Uani 1 1 d . . . . .
C45A C -0.2605(6) -0.0061(6) 0.2308(4) 0.0419(16) Uani 1 1 d . . . . .
H45A H -0.283254 -0.071993 0.191881 0.050 Uiso 1 1 calc R . . . .
H45B H -0.274650 -0.015001 0.275578 0.050 Uiso 1 1 calc R . . . .
C46A C -0.1776(6) 0.0174(5) 0.0384(4) 0.0365(15) Uani 1 1 d . . . . .
H46A H -0.195959 0.067215 0.031656 0.044 Uiso 1 1 calc R . . . .
C47A C -0.1810(6) -0.0642(6) -0.0193(4) 0.0412(17) Uani 1 1 d . . . . .
H47A H -0.202551 -0.070970 -0.065692 0.049 Uiso 1 1 calc R . . . .
C48A C -0.1533(6) -0.1355(6) -0.0098(4) 0.0421(17) Uani 1 1 d . . . . .
H48A H -0.152889 -0.190941 -0.049395 0.050 Uiso 1 1 calc R . . . .
C49A C -0.1259(6) -0.1255(5) 0.0583(4) 0.0386(15) Uani 1 1 d . . . . .
H49A H -0.107722 -0.174564 0.066399 0.046 Uiso 1 1 calc R . . . .
C50A C -0.1253(5) -0.0441(5) 0.1138(3) 0.0304(13) Uani 1 1 d . . . . .
C51A C -0.0927(6) -0.0227(5) 0.1907(3) 0.0323(13) Uani 1 1 d . . . . .
H51A H -0.117686 -0.084186 0.199065 0.039 Uiso 1 1 calc R . . . .
H51B H -0.014090 0.007253 0.203071 0.039 Uiso 1 1 calc R . . . .
C52A C -0.0527(5) 0.3376(5) 0.3018(4) 0.0341(13) Uani 1 1 d . . . . .
H52A H -0.058769 0.361094 0.265975 0.041 Uiso 1 1 calc R . . . .
C53A C -0.0145(6) 0.4036(5) 0.3709(4) 0.0385(15) Uani 1 1 d . . . . .
H53A H 0.010213 0.472154 0.382039 0.046 Uiso 1 1 calc R . . . .
C54A C -0.0125(6) 0.3690(6) 0.4242(4) 0.0412(16) Uani 1 1 d . . . . .
H54A H 0.007971 0.413204 0.472481 0.049 Uiso 1 1 calc R . . . .
C55A C -0.0407(6) 0.2700(6) 0.4057(4) 0.0391(15) Uani 1 1 d . . . . .
H55A H -0.038604 0.244398 0.440808 0.047 Uiso 1 1 calc R . . . .
C56A C -0.0724(5) 0.2078(5) 0.3348(3) 0.0321(13) Uani 1 1 d . . . . .
C57A C -0.0858(7) 0.1017(5) 0.3091(3) 0.0434(18) Uani 1 1 d . . . . .
H57A H -0.014838 0.096151 0.311118 0.052 Uiso 1 1 calc R . . . .
H57B H -0.126717 0.072384 0.340385 0.052 Uiso 1 1 calc R . . . .
Br1B Br 0.42146(12) 0.34876(10) 0.80007(8) 0.04213(18) Uani 1 1 d . . . . .
Br2B Br 0.39226(12) 0.70384(10) 0.71374(8) 0.03078(14) Uani 1 1 d . . . . .
Br3B Br 0.65414(12) 1.10781(10) 0.91289(8) 0.0496(2) Uani 1 1 d . . . . .
Br4B Br 0.70282(12) 0.67972(10) 0.76282(8) 0.03023(13) Uani 1 1 d . . . . .
Co1B Co 0.28745(13) 0.35044(11) 0.57671(9) 0.0246(2) Uani 1 1 d . . . . .
Co2B Co 0.90702(13) 1.00531(11) 0.76572(8) 0.02282(19) Uani 1 1 d . . . . .
O1B O 0.3210(3) 0.4857(3) 0.6272(2) 0.0242(8) Uani 1 1 d . . . . .
O2B O 0.3199(4) 0.3425(3) 0.6641(2) 0.0258(8) Uani 1 1 d . . . . .
O3B O 0.8277(3) 0.8769(3) 0.7564(2) 0.0247(8) Uani 1 1 d . . . . .
O4B O 0.8072(3) 1.0475(3) 0.8172(2) 0.0256(8) Uani 1 1 d . . . . .
N1B N 0.2534(5) 0.2113(4) 0.5259(3) 0.0336(12) Uani 1 1 d . . . . .
N2B N 0.2613(4) 0.3583(4) 0.4882(3) 0.0281(10) Uani 1 1 d . . . . .
N3B N 0.1409(5) 0.3179(4) 0.5897(3) 0.0309(11) Uani 1 1 d . . . . .
N4B N 0.4324(5) 0.3643(4) 0.5649(3) 0.0281(10) Uani 1 1 d . . . . .
N5B N 1.0171(5) 0.9662(4) 0.7157(3) 0.0346(12) Uani 1 1 d . . . . .
N6B N 0.9886(4) 1.1364(4) 0.7724(3) 0.0284(11) Uani 1 1 d . . . . .
N7B N 0.9960(4) 1.0222(4) 0.8478(3) 0.0286(11) Uani 1 1 d . . . . .
N8B N 0.8374(4) 0.9802(4) 0.6763(3) 0.0293(11) Uani 1 1 d . . . . .
C1B C 0.3651(5) 0.5105(4) 0.6936(3) 0.0255(11) Uani 1 1 d . . . . .
C2B C 0.3680(5) 0.4342(4) 0.7128(3) 0.0250(11) Uani 1 1 d . . . . .
C3B C 0.4193(5) 0.4572(4) 0.7788(3) 0.0292(12) Uani 1 1 d . . . . .
C4B C 0.4671(5) 0.5540(5) 0.8272(3) 0.0290(13) Uani 1 1 d . . . . .
C5B C 0.4624(5) 0.6289(4) 0.8086(3) 0.0261(12) Uani 1 1 d . . . . .
C6B C 0.4093(5) 0.6065(4) 0.7420(3) 0.0252(11) Uani 1 1 d . . . . .
C7B C 0.5246(6) 0.5948(5) 0.9037(3) 0.0395(17) Uani 1 1 d . . . . .
C8B C 0.6104(7) 0.5565(6) 0.9138(5) 0.054(2) Uani 1 1 d . . . . .
H8BA H 0.662010 0.566460 0.881345 0.080 Uiso 1 1 calc GR . . . .
H8BB H 0.577811 0.486285 0.903884 0.080 Uiso 1 1 calc GR . . . .
H8BC H 0.646941 0.592016 0.962771 0.080 Uiso 1 1 calc GR . . . .
C9B C 0.4408(7) 0.5777(7) 0.9521(4) 0.057(3) Uani 1 1 d . . . . .
H9BA H 0.475637 0.607619 1.001310 0.085 Uiso 1 1 calc GR . . . .
H9BB H 0.403582 0.506990 0.938510 0.085 Uiso 1 1 calc GR . . . .
H9BC H 0.389325 0.607513 0.947315 0.085 Uiso 1 1 calc GR . . . .
C10B C 0.5775(6) 0.7053(5) 0.9179(3) 0.0373(16) Uani 1 1 d . . . . .
H10C H 0.574808 0.745586 0.967450 0.045 Uiso 1 1 calc R . . . .
H10D H 0.653162 0.720865 0.910835 0.045 Uiso 1 1 calc R . . . .
C11B C 0.5179(5) 0.7296(5) 0.8667(3) 0.0304(13) Uani 1 1 d . . . . .
C12B C 0.7472(4) 0.8796(4) 0.7938(3) 0.0209(10) Uani 1 1 d . . . . .
C13B C 0.7355(5) 0.9712(4) 0.8260(3) 0.0240(11) Uani 1 1 d . . . . .
C14B C 0.6545(5) 0.9789(5) 0.8676(3) 0.0299(13) Uani 1 1 d . . . . .
C15B C 0.5829(5) 0.8976(5) 0.8763(3) 0.0304(13) Uani 1 1 d . . . . .
C16B C 0.5946(5) 0.8073(5) 0.8448(3) 0.0273(12) Uani 1 1 d . . . . .
C17B C 0.6769(5) 0.7991(4) 0.8043(3) 0.0239(11) Uani 1 1 d . . . . .
C18B C 0.4914(6) 0.8920(5) 0.9206(4) 0.0401(17) Uani 1 1 d . . . . .
C19B C 0.4090(6) 0.9282(5) 0.9015(5) 0.052(2) Uani 1 1 d . . . . .
H19D H 0.378389 0.889974 0.851439 0.078 Uiso 1 1 calc GR . . . .
H19E H 0.442954 0.997697 0.909568 0.078 Uiso 1 1 calc GR . . . .
H19F H 0.352445 0.920269 0.930972 0.078 Uiso 1 1 calc GR . . . .
C20B C 0.5357(7) 0.9457(7) 1.0001(4) 0.060(3) Uani 1 1 d . . . . .
H20D H 0.477718 0.932255 1.027771 0.090 Uiso 1 1 calc GR . . . .
H20E H 0.567541 1.016479 1.012056 0.090 Uiso 1 1 calc GR . . . .
H20F H 0.590177 0.922386 1.011017 0.090 Uiso 1 1 calc GR . . . .
C21B C 0.4379(6) 0.7793(5) 0.9007(3) 0.0370(16) Uani 1 1 d . . . . .
H21C H 0.371771 0.752115 0.866736 0.044 Uiso 1 1 calc R . . . .
H21D H 0.419159 0.766433 0.943605 0.044 Uiso 1 1 calc R . . . .
C22B C 0.2692(5) 0.4407(5) 0.4784(3) 0.0301(12) Uani 1 1 d . . . . .
H22B H 0.287508 0.501025 0.518419 0.036 Uiso 1 1 calc R . . . .
C23B C 0.2510(5) 0.4390(5) 0.4112(3) 0.0321(13) Uani 1 1 d . . . . .
H23B H 0.259097 0.497781 0.404945 0.039 Uiso 1 1 calc R . . . .
C24B C 0.2210(5) 0.3504(5) 0.3536(3) 0.0336(14) Uani 1 1 d . . . . .
H24B H 0.206966 0.347573 0.307263 0.040 Uiso 1 1 calc R . . . .
C25B C 0.2116(6) 0.2659(5) 0.3635(3) 0.0345(14) Uani 1 1 d . . . . .
H25B H 0.191317 0.204629 0.324210 0.041 Uiso 1 1 calc R . . . .
C26B C 0.2323(6) 0.2719(5) 0.4319(3) 0.0317(13) Uani 1 1 d . . . . .
C27B C 0.2298(8) 0.1857(5) 0.4475(4) 0.0467(19) Uani 1 1 d . . . . .
H27C H 0.282865 0.159804 0.422985 0.056 Uiso 1 1 calc R . . . .
H27D H 0.158486 0.133301 0.428602 0.056 Uiso 1 1 calc R . . . .
C28B C 0.0886(5) 0.3794(5) 0.6125(3) 0.0328(13) Uani 1 1 d . . . . .
H28B H 0.124671 0.447121 0.622331 0.039 Uiso 1 1 calc R . . . .
C29B C -0.0170(6) 0.3467(6) 0.6221(4) 0.0443(17) Uani 1 1 d . . . . .
H29B H -0.052690 0.391690 0.639200 0.053 Uiso 1 1 calc R . . . .
C30B C -0.0705(6) 0.2473(6) 0.6065(5) 0.051(2) Uani 1 1 d . . . . .
H30B H -0.143005 0.222971 0.612782 0.061 Uiso 1 1 calc R . . . .
C31B C -0.0151(6) 0.1851(6) 0.5816(4) 0.0465(19) Uani 1 1 d . . . . .
H31B H -0.049724 0.116649 0.569564 0.056 Uiso 1 1 calc R . . . .
C32B C 0.0902(6) 0.2221(5) 0.5742(3) 0.0339(14) Uani 1 1 d . . . . .
C33B C 0.1594(6) 0.1623(5) 0.5536(4) 0.0384(15) Uani 1 1 d . . . . .
H33C H 0.183392 0.153054 0.595314 0.046 Uiso 1 1 calc R . . . .
H33D H 0.117756 0.096807 0.516862 0.046 Uiso 1 1 calc R . . . .
C34B C 0.5163(5) 0.4476(5) 0.5775(3) 0.0314(13) Uani 1 1 d . . . . .
H34B H 0.504465 0.507191 0.587765 0.038 Uiso 1 1 calc R . . . .
C35B C 0.6193(6) 0.4487(5) 0.5759(4) 0.0360(14) Uani 1 1 d . . . . .
H35B H 0.677651 0.508555 0.586325 0.043 Uiso 1 1 calc R . . . .
C36B C 0.6364(6) 0.3620(6) 0.5591(4) 0.0414(16) Uani 1 1 d . . . . .
H36B H 0.706609 0.361309 0.557136 0.050 Uiso 1 1 calc R . . . .
C37B C 0.5504(7) 0.2759(6) 0.5451(4) 0.0414(16) Uani 1 1 d . . . . .
H37B H 0.560822 0.215414 0.533255 0.050 Uiso 1 1 calc R . . . .
C38B C 0.4482(6) 0.2789(5) 0.5486(3) 0.0337(14) Uani 1 1 d . . . . .
C39B C 0.3493(6) 0.1920(5) 0.5410(4) 0.0400(16) Uani 1 1 d . . . . .
H39C H 0.350797 0.132440 0.501934 0.048 Uiso 1 1 calc R . . . .
H39D H 0.347185 0.180216 0.585239 0.048 Uiso 1 1 calc R . . . .
C40B C 0.9556(5) 1.2125(5) 0.7965(3) 0.0314(13) Uani 1 1 d . . . . .
H40B H 0.890795 1.205081 0.815809 0.038 Uiso 1 1 calc R . . . .
C41B C 1.0155(6) 1.3028(5) 0.7936(4) 0.0433(17) Uani 1 1 d . . . . .
H41B H 0.991931 1.356616 0.810515 0.052 Uiso 1 1 calc R . . . .
C42B C 1.1092(6) 1.3119(6) 0.7656(4) 0.0461(19) Uani 1 1 d . . . . .
H42B H 1.151473 1.372828 0.763863 0.055 Uiso 1 1 calc R . . . .
C43B C 1.1423(6) 1.2332(6) 0.7401(4) 0.0421(17) Uani 1 1 d . . . . .
H43B H 1.206764 1.239252 0.720399 0.051 Uiso 1 1 calc R . . . .
C44B C 1.0795(5) 1.1443(5) 0.7438(3) 0.0353(14) Uani 1 1 d . . . . .
C45B C 1.1102(6) 1.0564(6) 0.7211(5) 0.0488(19) Uani 1 1 d . . . . .
H45C H 1.169668 1.067843 0.755679 0.059 Uiso 1 1 calc R . . . .
H45D H 1.135228 1.045520 0.674482 0.059 Uiso 1 1 calc R . . . .
C46B C 0.9976(5) 1.0774(5) 0.9155(3) 0.0299(13) Uani 1 1 d . . . . .
H46B H 0.954036 1.115965 0.926647 0.036 Uiso 1 1 calc R . . . .
C47B C 1.0616(6) 1.0798(5) 0.9699(4) 0.0394(16) Uani 1 1 d . . . . .
H47B H 1.061118 1.118383 1.017898 0.047 Uiso 1 1 calc R . . . .
C48B C 1.1257(7) 1.0251(6) 0.9529(4) 0.052(2) Uani 1 1 d . . . . .
H48B H 1.169466 1.025051 0.989294 0.062 Uiso 1 1 calc R . . . .
C49B C 1.1264(6) 0.9706(6) 0.8831(4) 0.0461(18) Uani 1 1 d . . . . .
H49B H 1.171877 0.934014 0.870858 0.055 Uiso 1 1 calc R . . . .
C50B C 1.0595(5) 0.9697(5) 0.8308(4) 0.0352(14) Uani 1 1 d . . . . .
C51B C 1.0517(5) 0.9123(5) 0.7533(4) 0.0374(15) Uani 1 1 d . . . . .
H51C H 0.998921 0.844800 0.739102 0.045 Uiso 1 1 calc R . . . .
H51D H 1.121674 0.908424 0.741462 0.045 Uiso 1 1 calc R . . . .
C52B C 0.7581(6) 1.0080(5) 0.6650(4) 0.0379(15) Uani 1 1 d . . . . .
H52B H 0.728893 1.040711 0.704151 0.045 Uiso 1 1 calc R . . . .
C53B C 0.7174(7) 0.9902(6) 0.5970(4) 0.0455(18) Uani 1 1 d . . . . .
H53B H 0.660115 1.009577 0.589334 0.055 Uiso 1 1 calc R . . . .
C54B C 0.7615(8) 0.9441(5) 0.5409(4) 0.048(2) Uani 1 1 d . . . . .
H54B H 0.735375 0.932278 0.494075 0.057 Uiso 1 1 calc R . . . .
C55B C 0.8439(7) 0.9147(5) 0.5522(4) 0.0431(17) Uani 1 1 d . . . . .
H55B H 0.873991 0.882026 0.513530 0.052 Uiso 1 1 calc R . . . .
C56B C 0.8818(6) 0.9341(5) 0.6217(3) 0.0323(13) Uani 1 1 d . . . . .
C57B C 0.9647(6) 0.9010(6) 0.6415(3) 0.0383(15) Uani 1 1 d . . . . .
H57C H 1.018480 0.903418 0.608877 0.046 Uiso 1 1 calc R . . . .
H57D H 0.931347 0.832340 0.637392 0.046 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7150(3) 0.1139(2) 0.45118(16) 0.0342(3) Uani 0.839(10) 1 d D . P A 1
Cl1A Cl 0.7090(8) 0.1055(7) 0.4452(6) 0.0342(3) Uani 0.161(10) 1 d D . P A 2
O5 O 0.7568(4) 0.2182(2) 0.4927(3) 0.055(2) Uani 0.839(10) 1 d D . P A 1
O5A O 0.7668(12) 0.2063(7) 0.4562(11) 0.055(2) Uani 0.161(10) 1 d D . P A 2
O6 O 0.6323(4) 0.0666(4) 0.4840(3) 0.061(2) Uani 0.839(10) 1 d D . P A 1
O6A O 0.6698(18) 0.1011(18) 0.5094(7) 0.061(2) Uani 0.161(10) 1 d D . P A 2
O7 O 0.7993(4) 0.0761(4) 0.4473(3) 0.0330(13) Uani 0.839(10) 1 d D . P A 1
O7A O 0.7789(12) 0.0510(12) 0.4261(12) 0.0330(13) Uani 0.161(10) 1 d D . P A 2
O8 O 0.6719(5) 0.0957(5) 0.38096(19) 0.063(2) Uani 0.839(10) 1 d D . P A 1
O8A O 0.6207(11) 0.0636(7) 0.3892(7) 0.063(2) Uani 0.161(10) 1 d D . P A 2
Cl2 Cl 0.1583(2) -0.03258(18) 0.26632(13) 0.0572(7) Uani 0.817(4) 1 d D . P B 1
Cl2A Cl 0.1110(10) -0.0546(9) 0.3058(6) 0.0572(7) Uani 0.183(4) 1 d D . P B 2
O9A O 0.194(2) -0.068(3) 0.339(2) 0.080(3) Uani 0.183(4) 1 d D . P B 2
O10A O 0.049(3) -0.140(2) 0.2470(17) 0.117(5) Uani 0.183(4) 1 d D . P B 2
O11A O 0.0568(19) -0.013(2) 0.3627(16) 0.098(4) Uani 0.183(4) 1 d D . P B 2
O12A O 0.153(2) 0.0297(19) 0.2841(16) 0.0596(19) Uani 0.183(4) 1 d D . P B 2
O9 O 0.2641(3) 0.0405(4) 0.2900(4) 0.080(3) Uani 0.817(4) 1 d D . P B 1
O10 O 0.1257(6) -0.0531(6) 0.19362(16) 0.117(5) Uani 0.817(4) 1 d D . P B 1
O11 O 0.1580(6) -0.1217(3) 0.2721(4) 0.098(4) Uani 0.817(4) 1 d D . P B 1
O12 O 0.0854(4) 0.0022(4) 0.3096(3) 0.0596(19) Uani 0.817(4) 1 d D U P B 1
Cl3 Cl -0.06366(19) 0.57455(16) 0.62266(12) 0.0434(5) Uani 0.824(4) 1 d D . P C
1
O13 O -0.1207(5) 0.5370(4) 0.6713(2) 0.070(2) Uani 0.824(4) 1 d D . P C 1
O14 O -0.1138(5) 0.5099(3) 0.55121(15) 0.0527(19) Uani 0.824(4) 1 d D . P C 1
O15 O 0.0449(3) 0.5805(5) 0.6313(4) 0.076(3) Uani 0.824(4) 1 d D . P C 1
O16 O -0.0652(6) 0.6708(2) 0.6369(3) 0.055(2) Uani 0.824(4) 1 d D . P C 1
Cl3A Cl -0.0182(9) 0.5967(8) 0.5916(5) 0.0434(5) Uani 0.176(4) 1 d D . P C 2
O13A O -0.114(3) 0.510(3) 0.576(2) 0.070(2) Uani 0.176(4) 1 d D . P C 2
O14A O 0.006(3) 0.609(2) 0.5268(11) 0.0527(19) Uani 0.176(4) 1 d D . P C 2
O15A O 0.062(3) 0.573(4) 0.619(3) 0.076(3) Uani 0.176(4) 1 d D . P C 2
O16A O -0.036(4) 0.678(2) 0.6438(19) 0.055(2) Uani 0.176(4) 1 d D . P C 2
Cl4 Cl 0.1645(2) 0.9103(2) 0.49733(18) 0.0375(7) Uani 0.721(5) 1 d . . P D 1
Cl4A Cl 0.172(3) 0.896(2) 0.5178(12) 0.168(12) Uani 0.279(5) 1 d . . P D 2
O17 O 0.1690(8) 0.9618(7) 0.4493(4) 0.060(2) Uani 0.721(5) 1 d . . P D 1
O17A O 0.069(2) 0.9238(18) 0.5071(12) 0.060(2) Uani 0.279(5) 1 d . . P D 2
O18 O 0.0572(7) 0.8469(7) 0.4894(5) 0.061(2) Uani 0.721(5) 1 d . . P D 1
O18A O 0.1359(17) 0.8027(18) 0.4514(12) 0.061(2) Uani 0.279(5) 1 d . U P D 2
O19 O 0.2327(8) 0.8588(7) 0.4784(5) 0.067(2) Uani 0.721(5) 1 d . . P D 1
O19A O 0.254(2) 0.9689(19) 0.4997(14) 0.067(2) Uani 0.279(5) 1 d . U P D 2
O20 O 0.1987(7) 0.9840(6) 0.5684(4) 0.0532(18) Uani 0.721(5) 1 d . . P D 1
O20A O 0.1822(19) 0.8844(15) 0.5775(11) 0.0532(18) Uani 0.279(5) 1 d . U P D 2
O1S O 0.7055(7) 0.7689(5) 0.1365(5) 0.086(2) Uani 1 1 d . . . . .
C1S C 0.5619(10) 0.6545(10) 0.1582(6) 0.095(5) Uani 1 1 d . . . . .
H1SA H 0.521543 0.691325 0.148635 0.143 Uiso 1 1 calc GR . . . .
H1SB H 0.559527 0.659401 0.207112 0.143 Uiso 1 1 calc GR . . . .
H1SC H 0.530262 0.585459 0.125607 0.143 Uiso 1 1 calc GR . . . .
C2S C 0.6725(9) 0.6955(6) 0.1481(5) 0.063(3) Uani 1 1 d . . . . .
C3S C 0.7460(14) 0.6430(11) 0.1549(9) 0.113(5) Uani 1 1 d . . . . .
H3SA H 0.746143 0.594909 0.108182 0.170 Uiso 1 1 calc GR . . . .
H3SB H 0.720666 0.609137 0.186751 0.170 Uiso 1 1 calc GR . . . .
H3SC H 0.818459 0.690986 0.174292 0.170 Uiso 1 1 calc GR . . . .
O2S O 0.137(2) 0.832(2) -0.0104(13) 0.177(9) Uani 0.527(18) 1 d D U P E 1
C4S C 0.147(3) 0.7416(12) 0.0543(16) 0.123(10) Uani 0.527(18) 1 d D U P E 1
H4SA H 0.091313 0.742543 0.084756 0.185 Uiso 0.527(18) 1 calc GR . P E 1
H4SB H 0.207897 0.737927 0.078062 0.185 Uiso 0.527(18) 1 calc GR . P E 1
H4SC H 0.118833 0.684286 0.009439 0.185 Uiso 0.527(18) 1 calc GR . P E 1
C5S C 0.1819(15) 0.8323(12) 0.0402(9) 0.160(10) Uani 0.527(18) 1 d D U P E 1
C6S C 0.271(2) 0.9195(15) 0.0887(14) 0.128(9) Uani 0.527(18) 1 d D U P E 1
H6SA H 0.242933 0.959322 0.127282 0.192 Uiso 0.527(18) 1 calc GR . P E 1
H6SB H 0.308939 0.958623 0.062621 0.192 Uiso 0.527(18) 1 calc GR . P E 1
H6SC H 0.320329 0.898292 0.108503 0.192 Uiso 0.527(18) 1 calc GR . P E 1
O2SA O 0.177(3) 0.834(3) -0.004(2) 0.177(9) Uani 0.473(18) 1 d D . P E 2
C4SA C 0.077(3) 0.733(3) 0.052(2) 0.123(10) Uani 0.473(18) 1 d D . P E 2
H4SD H 0.038650 0.763680 0.087633 0.185 Uiso 0.473(18) 1 calc GR . P E 2
H4SE H 0.098948 0.687441 0.065562 0.185 Uiso 0.473(18) 1 calc GR . P E 2
H4SF H 0.030321 0.696071 0.005967 0.185 Uiso 0.473(18) 1 calc GR . P E 2
C5SA C 0.173(3) 0.809(4) 0.045(2) 0.160(10) Uani 0.473(18) 1 d D . P E 2
C6SA C 0.273(2) 0.825(3) 0.086(2) 0.128(9) Uani 0.473(18) 1 d D . P E 2
H6SD H 0.270960 0.855383 0.136810 0.192 Uiso 0.473(18) 1 calc GR . P E 2
H6SE H 0.333544 0.867924 0.072894 0.192 Uiso 0.473(18) 1 calc GR . P E 2
H6SF H 0.281000 0.761539 0.075163 0.192 Uiso 0.473(18) 1 calc GR . P E 2
O3S O 0.5065(9) 0.8474(6) 0.3076(6) 0.114(3) Uani 1 1 d D . . . .
C7S C 0.4083(9) 0.9489(11) 0.3691(8) 0.093(4) Uani 1 1 d . . . . .
H7SA H 0.438979 1.004475 0.414689 0.140 Uiso 1 1 calc GR . . . .
H7SB H 0.331562 0.917986 0.368144 0.140 Uiso 1 1 calc GR . . . .
H7SC H 0.420473 0.972385 0.330678 0.140 Uiso 1 1 calc GR . . . .
C8S C 0.4609(9) 0.8747(10) 0.3597(7) 0.076(3) Uani 1 1 d . . . . .
C9S C 0.4498(11) 0.8236(13) 0.4136(9) 0.112(5) Uani 1 1 d . . . . .
H9SA H 0.414679 0.752435 0.388242 0.168 Uiso 1 1 calc GR . . . .
H9SB H 0.407153 0.848119 0.449228 0.168 Uiso 1 1 calc GR . . . .
H9SC H 0.520776 0.838417 0.437001 0.168 Uiso 1 1 calc GR . . . .
O4S O 0.3313(7) 1.0267(8) 0.7544(6) 0.136(3) Uani 1 1 d D U . . .
C10S C 0.4318(11) 1.0923(9) 0.6805(7) 0.136(3) Uani 1 1 d D . . . .
H10E H 0.485660 1.077337 0.651089 0.203 Uiso 1 1 calc GR . . . .
H10F H 0.459614 1.161803 0.712397 0.203 Uiso 1 1 calc GR . . . .
H10G H 0.367186 1.078222 0.650015 0.203 Uiso 1 1 calc GR . . . .
C11S C 0.4061(6) 1.0310(5) 0.7227(4) 0.136(3) Uani 1 1 d D U . . .
C12S C 0.4742(9) 0.9751(10) 0.7252(8) 0.136(3) Uani 1 1 d D . . . .
H12A H 0.547370 1.020732 0.745652 0.203 Uiso 1 1 calc GR . . . .
H12B H 0.473548 0.929810 0.677128 0.203 Uiso 1 1 calc GR . . . .
H12C H 0.446779 0.937669 0.754529 0.203 Uiso 1 1 calc GR . . . .
O5S O 0.0430(9) 0.5567(7) 0.2971(6) 0.108(3) Uani 1 1 d . . . . .
C13S C 0.1802(10) 0.6912(8) 0.2922(7) 0.084(4) Uani 1 1 d . . . . .
H13A H 0.173954 0.753865 0.321423 0.126 Uiso 1 1 calc GR . . . .
H13B H 0.212578 0.696477 0.250554 0.126 Uiso 1 1 calc GR . . . .
H13C H 0.225118 0.674975 0.319969 0.126 Uiso 1 1 calc GR . . . .
C14S C 0.0738(9) 0.6135(7) 0.2693(5) 0.059(2) Uani 1 1 d . . . . .
C15S C 0.0036(10) 0.6159(10) 0.2133(6) 0.082(3) Uani 1 1 d . . . . .
H15A H 0.015092 0.576810 0.166321 0.124 Uiso 1 1 calc GR . . . .
H15B H 0.021328 0.683935 0.218047 0.124 Uiso 1 1 calc GR . . . .
H15C H -0.071210 0.588620 0.218864 0.124 Uiso 1 1 calc GR . . . .
O6S O 0.9820(9) 0.5145(7) 0.8289(8) 0.125(4) Uani 1 1 d . . . . .
C16S C 0.9669(13) 0.6631(10) 0.8429(9) 0.108(5) Uani 1 1 d . . . . .
H16A H 0.955214 0.675065 0.800376 0.163 Uiso 1 1 calc GR . . . .
H16B H 1.010043 0.725158 0.881358 0.163 Uiso 1 1 calc GR . . . .
H16C H 0.898093 0.635196 0.857090 0.163 Uiso 1 1 calc GR . . . .
C17S C 1.0230(10) 0.5940(10) 0.8277(7) 0.084(3) Uani 1 1 d . . . . .
C18S C 1.1315(10) 0.6267(15) 0.8091(8) 0.137(8) Uani 1 1 d . . . . .
H18A H 1.126631 0.616457 0.758979 0.205 Uiso 1 1 calc GR . . . .
H18B H 1.170846 0.588626 0.817865 0.205 Uiso 1 1 calc GR . . . .
H18C H 1.168999 0.696556 0.838279 0.205 Uiso 1 1 calc GR . . . .
O7S O 0.7239(10) 0.2177(7) 0.7311(6) 0.116(4) Uani 1 1 d . . . . .
C19S C 0.7197(11) 0.3697(10) 0.7338(7) 0.089(4) Uani 1 1 d . . . . .
H19G H 0.781361 0.431233 0.754668 0.134 Uiso 1 1 calc GR . . . .
H19H H 0.654008 0.383003 0.743011 0.134 Uiso 1 1 calc GR . . . .
H19I H 0.719287 0.340245 0.682581 0.134 Uiso 1 1 calc GR . . . .
C20S C 0.7265(8) 0.3011(9) 0.7657(6) 0.068(3) Uani 1 1 d . . . . .
C21S C 0.7368(10) 0.3385(9) 0.8442(6) 0.075(3) Uani 1 1 d . . . . .
H21E H 0.747797 0.290310 0.860160 0.113 Uiso 1 1 calc GR . . . .
H21F H 0.671541 0.349163 0.859326 0.113 Uiso 1 1 calc GR . . . .
H21G H 0.797726 0.400621 0.864831 0.113 Uiso 1 1 calc GR . . . .
O8S O 0.2964(10) 0.6832(8) 0.5145(7) 0.087(2) Uani 0.721(5) 1 d . U P D 1
C22S C 0.1173(14) 0.6537(13) 0.4940(10) 0.087(2) Uani 0.721(5) 1 d . . P D 1
H22C H 0.075772 0.595223 0.502436 0.130 Uiso 0.721(5) 1 calc GR . P D 1
H22D H 0.129173 0.634279 0.444428 0.130 Uiso 0.721(5) 1 calc GR . P D 1
H22E H 0.078063 0.698456 0.504093 0.130 Uiso 0.721(5) 1 calc GR . P D 1
C23S C 0.2260(16) 0.7062(13) 0.5430(11) 0.087(2) Uani 0.721(5) 1 d . . P D 1
C24S C 0.2290(15) 0.7756(12) 0.6094(10) 0.087(2) Uani 0.721(5) 1 d . . P D 1
H24C H 0.301890 0.806527 0.634896 0.130 Uiso 0.721(5) 1 calc GR . P D 1
H24D H 0.181233 0.743472 0.636246 0.130 Uiso 0.721(5) 1 calc GR . P D 1
H24E H 0.205782 0.825761 0.604056 0.130 Uiso 0.721(5) 1 calc GR . P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 9 -8 0.0636 0.9013 8.8027 -8.4784 -0.0057 -0.0149 0.9999
0 0 -12 0.1278 0.3219 -0.3945 -12.1000 0.3203 0.9057 0.2776
-1 -9 9 0.0668 -0.9046 -8.6556 8.9675 -0.0106 -0.0311 -0.9995
0 1 12 0.0922 -0.2976 0.6578 11.9381 -0.3228 -0.9128 -0.2500
7 1 -7 0.0773 7.1564 1.2764 -7.0161 0.7968 -0.0208 0.6039
-2 10 -7 0.0493 -2.1659 9.9856 -7.2278 -0.3630 0.0091 0.9317
-7 8 -1 0.0458 -7.4942 7.7019 -0.8019 -0.9405 0.0242 0.3388
-8 0 6 0.0612 -7.7243 0.2601 6.0962 -0.8792 0.0229 -0.4759
0 -9 8 0.0717 -0.2777 -9.1109 8.4419 0.0755 -0.0016 -0.9971
7 -8 1 0.0520 7.2847 -8.0445 1.2824 0.9208 -0.0237 -0.3893
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
O1A Co1A O2A 89.95(19) . . ?
O1A Co1A N1A 178.3(2) . . ?
O1A Co1A N2A 93.4(2) . . ?
O1A Co1A N3A 95.1(3) . . ?
O1A Co1A N4A 95.3(2) . . ?
O2A Co1A N1A 90.4(2) . . ?
O2A Co1A N2A 176.6(2) . . ?
O2A Co1A N3A 88.3(2) . . ?
O2A Co1A N4A 87.5(2) . . ?
N2A Co1A N1A 86.2(3) . . ?
N2A Co1A N3A 91.6(3) . . ?
N3A Co1A N1A 83.3(3) . . ?
N4A Co1A N1A 86.3(3) . . ?
N4A Co1A N2A 91.9(2) . . ?
N4A Co1A N3A 168.8(3) . . ?
O3A Co2A N5A 93.5(2) . . ?
O3A Co2A N6A 177.1(2) . . ?
O3A Co2A N7A 87.7(2) . . ?
O3A Co2A N8A 85.5(2) . . ?
O4A Co2A O3A 88.3(2) . . ?
O4A Co2A N5A 177.8(2) . . ?
O4A Co2A N6A 92.0(2) . . ?
O4A Co2A N7A 94.5(2) . . ?
O4A Co2A N8A 95.1(2) . . ?
N6A Co2A N5A 86.3(3) . . ?
N6A Co2A N8A 91.6(2) . . ?
N7A Co2A N5A 84.4(2) . . ?
N7A Co2A N6A 95.2(2) . . ?
N7A Co2A N8A 168.0(2) . . ?
N8A Co2A N5A 86.2(2) . . ?
C1A O1A Co1A 107.5(4) . . ?
C2A O2A Co1A 107.1(4) . . ?
C12A O3A Co2A 109.1(4) . . ?
C13A O4A Co2A 108.8(4) . . ?
C27A N1A Co1A 110.8(5) . . ?
C27A N1A C33A 111.7(6) . . ?
C33A N1A Co1A 105.9(4) . . ?
C39A N1A Co1A 105.2(4) . . ?
C39A N1A C27A 111.7(6) . . ?
C39A N1A C33A 111.2(6) . . ?
C22A N2A Co1A 125.0(4) . . ?
C26A N2A Co1A 114.1(5) . . ?
C26A N2A C22A 120.8(6) . . ?
C28A N3A Co1A 125.2(6) . . ?
C32A N3A Co1A 114.4(5) . . ?
C32A N3A C28A 120.4(8) . . ?
C34A N4A Co1A 126.8(4) . . ?
C38A N4A Co1A 113.4(5) . . ?
C38A N4A C34A 119.3(6) . . ?
C45A N5A Co2A 108.6(4) . . ?
C51A N5A Co2A 103.6(4) . . ?
C51A N5A C45A 110.6(5) . . ?
C57A N5A Co2A 108.5(4) . . ?
C57A N5A C45A 113.2(6) . . ?
C57A N5A C51A 111.8(6) . . ?
C40A N6A Co2A 125.2(5) . . ?
C40A N6A C44A 119.5(7) . . ?
C44A N6A Co2A 115.3(5) . . ?
C46A N7A Co2A 127.2(5) . . ?
C46A N7A C50A 120.0(6) . . ?
C50A N7A Co2A 112.6(4) . . ?
C52A N8A Co2A 126.3(5) . . ?
C56A N8A Co2A 113.6(4) . . ?
C56A N8A C52A 119.8(6) . . ?
O1A C1A C2A 116.9(5) . . ?
O1A C1A C6A 123.5(6) . . ?
C6A C1A C2A 119.6(5) . . ?
O2A C2A C1A 117.4(5) . . ?
O2A C2A C3A 123.0(6) . . ?
C1A C2A C3A 119.6(6) . . ?
C2A C3A Br1A 115.6(5) . . ?
C4A C3A Br1A 123.5(4) . . ?
C4A C3A C2A 120.8(6) . . ?
C3A C4A C7A 129.6(6) . . ?
C5A C4A C3A 119.5(5) . . ?
C5A C4A C7A 110.9(5) . . ?
C4A C5A C6A 120.3(5) . . ?
C4A C5A C11A 112.2(5) . . ?
C6A C5A C11A 127.4(5) . . ?
C1A C6A Br2A 116.9(4) . . ?
C1A C6A C5A 120.1(6) . . ?
C5A C6A Br2A 123.0(5) . . ?
C4A C7A C9A 111.8(5) . . ?
C4A C7A C10A 102.1(5) . . ?
C8A C7A C4A 113.0(5) . . ?
C8A C7A C9A 110.1(6) . . ?
C8A C7A C10A 108.4(6) . . ?
C9A C7A C10A 111.3(5) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.9 . . ?
C7A C10A H10B 109.9 . . ?
C7A C10A C11A 108.9(5) . . ?
H10A C10A H10B 108.3 . . ?
C11A C10A H10A 109.9 . . ?
C11A C10A H10B 109.9 . . ?
C5A C11A C10A 101.1(5) . . ?
C5A C11A C21A 111.3(5) . . ?
C10A C11A C21A 113.6(5) . . ?
C16A C11A C5A 116.8(5) . . ?
C16A C11A C10A 112.8(5) . . ?
C16A C11A C21A 101.7(5) . . ?
O3A C12A C13A 115.8(6) . . ?
O3A C12A C17A 125.4(6) . . ?
C17A C12A C13A 118.8(5) . . ?
O4A C13A C12A 117.7(5) . . ?
O4A C13A C14A 123.4(6) . . ?
C14A C13A C12A 118.8(6) . . ?
C13A C14A Br3A 115.4(5) . . ?
C13A C14A C15A 121.2(6) . . ?
C15A C14A Br3A 123.3(4) . . ?
C14A C15A C18A 128.7(6) . . ?
C16A C15A C14A 119.9(5) . . ?
C16A C15A C18A 111.4(5) . . ?
C15A C16A C11A 112.1(5) . . ?
C15A C16A C17A 119.1(6) . . ?
C17A C16A C11A 128.8(6) . . ?
C12A C17A Br4A 116.0(4) . . ?
C12A C17A C16A 121.9(6) . . ?
C16A C17A Br4A 122.1(5) . . ?
C15A C18A C21A 100.8(5) . . ?
C19A C18A C15A 115.4(5) . . ?
C19A C18A C20A 109.5(6) . . ?
C19A C18A C21A 109.1(5) . . ?
C20A C18A C15A 110.2(5) . . ?
C20A C18A C21A 111.8(5) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C11A C21A C18A 108.4(5) . . ?
C11A C21A H21A 110.0 . . ?
C11A C21A H21B 110.0 . . ?
C18A C21A H21A 110.0 . . ?
C18A C21A H21B 110.0 . . ?
H21A C21A H21B 108.4 . . ?
N2A C22A H22A 119.0 . . ?
N2A C22A C23A 122.0(7) . . ?
C23A C22A H22A 119.0 . . ?
C22A C23A H23A 121.0 . . ?
C22A C23A C24A 117.9(8) . . ?
C24A C23A H23A 121.0 . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A C23A 119.2(6) . . ?
C25A C24A H24A 120.4 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.1(7) . . ?
C26A C25A H25A 119.9 . . ?
N2A C26A C25A 119.9(7) . . ?
N2A C26A C27A 117.4(6) . . ?
C25A C26A C27A 122.7(6) . . ?
N1A C27A H27A 109.4 . . ?
N1A C27A H27B 109.4 . . ?
C26A C27A N1A 111.1(6) . . ?
C26A C27A H27A 109.4 . . ?
C26A C27A H27B 109.4 . . ?
H27A C27A H27B 108.0 . . ?
N3A C28A H28A 120.4 . . ?
N3A C28A C29A 119.3(9) . . ?
C29A C28A H28A 120.4 . . ?
C28A C29A H29A 119.6 . . ?
C30A C29A C28A 120.7(9) . . ?
C30A C29A H29A 119.6 . . ?
C29A C30A H30A 119.9 . . ?
C29A C30A C31A 120.3(9) . . ?
C31A C30A H30A 119.9 . . ?
C30A C31A H31A 121.6 . . ?
C30A C31A C32A 116.8(9) . . ?
C32A C31A H31A 121.6 . . ?
N3A C32A C31A 122.6(8) . . ?
N3A C32A C33A 114.8(8) . . ?
C31A C32A C33A 122.5(8) . . ?
N1A C33A H33A 110.1 . . ?
N1A C33A H33B 110.1 . . ?
C32A C33A N1A 107.9(7) . . ?
C32A C33A H33A 110.1 . . ?
C32A C33A H33B 110.1 . . ?
H33A C33A H33B 108.4 . . ?
N4A C34A H34A 119.4 . . ?
N4A C34A C35A 121.2(7) . . ?
C35A C34A H34A 119.4 . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A C34A 119.2(8) . . ?
C36A C35A H35A 120.4 . . ?
C35A C36A H36A 120.2 . . ?
C37A C36A C35A 119.6(7) . . ?
C37A C36A H36A 120.2 . . ?
C36A C37A H37A 120.9 . . ?
C36A C37A C38A 118.2(7) . . ?
C38A C37A H37A 120.9 . . ?
N4A C38A C37A 122.4(7) . . ?
N4A C38A C39A 114.6(6) . . ?
C37A C38A C39A 122.9(7) . . ?
N1A C39A H39A 109.5 . . ?
N1A C39A H39B 109.5 . . ?
C38A C39A N1A 110.8(6) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 108.1 . . ?
N6A C40A H40A 118.9 . . ?
N6A C40A C41A 122.2(7) . . ?
C41A C40A H40A 118.9 . . ?
C40A C41A H41A 120.6 . . ?
C40A C41A C42A 118.8(8) . . ?
C42A C41A H41A 120.6 . . ?
C41A C42A H42A 120.7 . . ?
C43A C42A C41A 118.6(7) . . ?
C43A C42A H42A 120.7 . . ?
C42A C43A H43A 120.1 . . ?
C42A C43A C44A 119.8(7) . . ?
C44A C43A H43A 120.1 . . ?
N6A C44A C43A 121.1(7) . . ?
N6A C44A C45A 114.8(6) . . ?
C43A C44A C45A 124.1(7) . . ?
N5A C45A H45A 109.3 . . ?
N5A C45A H45B 109.3 . . ?
C44A C45A N5A 111.6(6) . . ?
C44A C45A H45A 109.3 . . ?
C44A C45A H45B 109.3 . . ?
H45A C45A H45B 108.0 . . ?
N7A C46A H46A 119.8 . . ?
N7A C46A C47A 120.4(7) . . ?
C47A C46A H46A 119.8 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 119.9(7) . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.6 . . ?
C47A C48A C49A 118.9(7) . . ?
C49A C48A H48A 120.6 . . ?
C48A C49A H49A 120.5 . . ?
C50A C49A C48A 119.0(7) . . ?
C50A C49A H49A 120.5 . . ?
N7A C50A C49A 121.8(6) . . ?
N7A C50A C51A 114.2(6) . . ?
C49A C50A C51A 124.0(6) . . ?
N5A C51A C50A 107.4(5) . . ?
N5A C51A H51A 110.2 . . ?
N5A C51A H51B 110.2 . . ?
C50A C51A H51A 110.2 . . ?
C50A C51A H51B 110.2 . . ?
H51A C51A H51B 108.5 . . ?
N8A C52A H52A 119.6 . . ?
N8A C52A C53A 120.8(6) . . ?
C53A C52A H52A 119.6 . . ?
C52A C53A H53A 120.2 . . ?
C52A C53A C54A 119.6(7) . . ?
C54A C53A H53A 120.2 . . ?
C53A C54A H54A 120.7 . . ?
C55A C54A C53A 118.7(6) . . ?
C55A C54A H54A 120.7 . . ?
C54A C55A H55A 120.6 . . ?
C54A C55A C56A 118.9(7) . . ?
C56A C55A H55A 120.6 . . ?
N8A C56A C55A 121.9(6) . . ?
N8A C56A C57A 115.9(6) . . ?
C55A C56A C57A 121.8(6) . . ?
N5A C57A C56A 110.9(6) . . ?
N5A C57A H57A 109.5 . . ?
N5A C57A H57B 109.5 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 108.0 . . ?
O1B Co1B O2B 87.77(17) . . ?
O1B Co1B N1B 179.3(2) . . ?
O1B Co1B N2B 92.7(2) . . ?
O1B Co1B N3B 93.5(2) . . ?
O1B Co1B N4B 93.8(2) . . ?
O2B Co1B N1B 91.5(2) . . ?
O2B Co1B N2B 177.4(2) . . ?
O2B Co1B N3B 89.3(2) . . ?
O2B Co1B N4B 85.8(2) . . ?
N2B Co1B N1B 88.0(2) . . ?
N2B Co1B N3B 93.2(2) . . ?
N2B Co1B N4B 91.6(2) . . ?
N3B Co1B N1B 86.5(2) . . ?
N3B Co1B N4B 171.1(2) . . ?
N4B Co1B N1B 86.1(2) . . ?
O3B Co2B N5B 92.7(2) . . ?
O3B Co2B N6B 178.33(19) . . ?
O3B Co2B N7B 89.2(2) . . ?
O3B Co2B N8B 90.4(2) . . ?
O4B Co2B O3B 89.12(18) . . ?
O4B Co2B N5B 177.1(2) . . ?
O4B Co2B N6B 91.9(2) . . ?
O4B Co2B N7B 94.9(2) . . ?
O4B Co2B N8B 95.1(2) . . ?
N6B Co2B N5B 86.4(2) . . ?
N6B Co2B N7B 92.0(2) . . ?
N7B Co2B N5B 82.8(2) . . ?
N8B Co2B N5B 87.1(2) . . ?
N8B Co2B N6B 88.1(2) . . ?
N8B Co2B N7B 169.9(2) . . ?
C1B O1B Co1B 108.7(4) . . ?
C2B O2B Co1B 108.2(3) . . ?
C12B O3B Co2B 108.1(3) . . ?
C13B O4B Co2B 108.6(4) . . ?
C27B N1B Co1B 109.1(4) . . ?
C33B N1B Co1B 105.7(4) . . ?
C33B N1B C27B 112.0(6) . . ?
C39B N1B Co1B 106.2(4) . . ?
C39B N1B C27B 110.1(6) . . ?
C39B N1B C33B 113.5(5) . . ?
C22B N2B Co1B 125.9(4) . . ?
C26B N2B Co1B 114.5(4) . . ?
C26B N2B C22B 119.6(5) . . ?
C28B N3B Co1B 127.1(4) . . ?
C28B N3B C32B 119.8(6) . . ?
C32B N3B Co1B 113.0(5) . . ?
C34B N4B Co1B 127.8(4) . . ?
C34B N4B C38B 119.6(6) . . ?
C38B N4B Co1B 112.3(5) . . ?
C45B N5B Co2B 109.7(4) . . ?
C51B N5B Co2B 105.6(4) . . ?
C51B N5B C45B 109.7(6) . . ?
C57B N5B Co2B 105.8(4) . . ?
C57B N5B C45B 113.3(6) . . ?
C57B N5B C51B 112.2(5) . . ?
C40B N6B Co2B 124.6(4) . . ?
C40B N6B C44B 120.9(6) . . ?
C44B N6B Co2B 114.1(5) . . ?
C46B N7B Co2B 126.9(5) . . ?
C46B N7B C50B 120.2(6) . . ?
C50B N7B Co2B 112.8(4) . . ?
C52B N8B Co2B 126.4(5) . . ?
C52B N8B C56B 121.1(6) . . ?
C56B N8B Co2B 112.4(5) . . ?
O1B C1B C2B 117.3(5) . . ?
O1B C1B C6B 123.1(5) . . ?
C6B C1B C2B 119.5(5) . . ?
O2B C2B C1B 116.4(5) . . ?
O2B C2B C3B 124.5(5) . . ?
C3B C2B C1B 119.1(5) . . ?
C2B C3B Br1B 116.3(4) . . ?
C2B C3B C4B 121.8(6) . . ?
C4B C3B Br1B 121.9(4) . . ?
C3B C4B C7B 129.8(6) . . ?
C5B C4B C3B 119.0(5) . . ?
C5B C4B C7B 111.2(5) . . ?
C4B C5B C6B 119.9(5) . . ?
C4B C5B C11B 112.7(5) . . ?
C6B C5B C11B 127.4(6) . . ?
C1B C6B Br2B 116.5(4) . . ?
C1B C6B C5B 120.7(6) . . ?
C5B C6B Br2B 122.9(4) . . ?
C4B C7B C10B 100.5(5) . . ?
C8B C7B C4B 116.0(7) . . ?
C8B C7B C9B 111.0(7) . . ?
C8B C7B C10B 109.0(6) . . ?
C9B C7B C4B 108.5(6) . . ?
C9B C7B C10B 111.4(7) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10C 109.8 . . ?
C7B C10B H10D 109.8 . . ?
H10C C10B H10D 108.2 . . ?
C11B C10B C7B 109.5(5) . . ?
C11B C10B H10C 109.8 . . ?
C11B C10B H10D 109.8 . . ?
C5B C11B C10B 101.4(5) . . ?
C5B C11B C16B 116.6(5) . . ?
C5B C11B C21B 112.3(5) . . ?
C10B C11B C21B 114.0(5) . . ?
C16B C11B C10B 111.1(5) . . ?
C16B C11B C21B 101.9(5) . . ?
O3B C12B C13B 117.0(5) . . ?
O3B C12B C17B 124.4(5) . . ?
C17B C12B C13B 118.6(5) . . ?
O4B C13B C12B 116.9(5) . . ?
O4B C13B C14B 123.6(5) . . ?
C14B C13B C12B 119.4(5) . . ?
C13B C14B Br3B 115.0(5) . . ?
C15B C14B Br3B 123.5(5) . . ?
C15B C14B C13B 121.5(6) . . ?
C14B C15B C18B 129.0(6) . . ?
C16B C15B C14B 119.0(6) . . ?
C16B C15B C18B 111.9(6) . . ?
C15B C16B C11B 111.9(5) . . ?
C15B C16B C17B 120.0(5) . . ?
C17B C16B C11B 127.8(6) . . ?
C12B C17B Br4B 115.8(4) . . ?
C12B C17B C16B 121.4(6) . . ?
C16B C17B Br4B 122.8(4) . . ?
C15B C18B C20B 110.3(6) . . ?
C15B C18B C21B 102.0(5) . . ?
C19B C18B C15B 114.5(7) . . ?
C19B C18B C20B 110.9(7) . . ?
C19B C18B C21B 108.4(6) . . ?
C20B C18B C21B 110.3(7) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C11B C21B H21C 110.0 . . ?
C11B C21B H21D 110.0 . . ?
C18B C21B C11B 108.6(5) . . ?
C18B C21B H21C 110.0 . . ?
C18B C21B H21D 110.0 . . ?
H21C C21B H21D 108.4 . . ?
N2B C22B H22B 119.3 . . ?
N2B C22B C23B 121.4(6) . . ?
C23B C22B H22B 119.3 . . ?
C22B C23B H23B 120.5 . . ?
C24B C23B C22B 118.9(6) . . ?
C24B C23B H23B 120.5 . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B C23B 119.8(6) . . ?
C25B C24B H24B 120.1 . . ?
C24B C25B H25B 120.5 . . ?
C24B C25B C26B 119.0(6) . . ?
C26B C25B H25B 120.5 . . ?
N2B C26B C25B 121.3(6) . . ?
N2B C26B C27B 115.8(5) . . ?
C25B C26B C27B 122.9(6) . . ?
N1B C27B H27C 109.1 . . ?
N1B C27B H27D 109.1 . . ?
C26B C27B N1B 112.5(5) . . ?
C26B C27B H27C 109.1 . . ?
C26B C27B H27D 109.1 . . ?
H27C C27B H27D 107.8 . . ?
N3B C28B H28B 119.3 . . ?
N3B C28B C29B 121.4(7) . . ?
C29B C28B H28B 119.3 . . ?
C28B C29B H29B 120.3 . . ?
C28B C29B C30B 119.4(8) . . ?
C30B C29B H29B 120.3 . . ?
C29B C30B H30B 121.0 . . ?
C31B C30B C29B 117.9(7) . . ?
C31B C30B H30B 121.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B C30B 120.0(7) . . ?
C32B C31B H31B 120.0 . . ?
N3B C32B C31B 121.4(7) . . ?
N3B C32B C33B 114.4(6) . . ?
C31B C32B C33B 124.0(6) . . ?
N1B C33B C32B 110.8(5) . . ?
N1B C33B H33C 109.5 . . ?
N1B C33B H33D 109.5 . . ?
C32B C33B H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
H33C C33B H33D 108.1 . . ?
N4B C34B H34B 119.2 . . ?
N4B C34B C35B 121.6(6) . . ?
C35B C34B H34B 119.2 . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B C34B 119.3(7) . . ?
C36B C35B H35B 120.3 . . ?
C35B C36B H36B 120.3 . . ?
C35B C36B C37B 119.4(7) . . ?
C37B C36B H36B 120.3 . . ?
C36B C37B H37B 120.4 . . ?
C36B C37B C38B 119.2(7) . . ?
C38B C37B H37B 120.4 . . ?
N4B C38B C37B 120.9(7) . . ?
N4B C38B C39B 114.7(6) . . ?
C37B C38B C39B 124.2(6) . . ?
N1B C39B C38B 109.8(5) . . ?
N1B C39B H39C 109.7 . . ?
N1B C39B H39D 109.7 . . ?
C38B C39B H39C 109.7 . . ?
C38B C39B H39D 109.7 . . ?
H39C C39B H39D 108.2 . . ?
N6B C40B H40B 119.6 . . ?
N6B C40B C41B 120.9(7) . . ?
C41B C40B H40B 119.6 . . ?
C40B C41B H41B 120.8 . . ?
C42B C41B C40B 118.5(8) . . ?
C42B C41B H41B 120.8 . . ?
C41B C42B H42B 119.7 . . ?
C41B C42B C43B 120.6(7) . . ?
C43B C42B H42B 119.7 . . ?
C42B C43B H43B 120.5 . . ?
C42B C43B C44B 118.9(7) . . ?
C44B C43B H43B 120.5 . . ?
N6B C44B C43B 120.2(7) . . ?
N6B C44B C45B 116.3(6) . . ?
C43B C44B C45B 123.4(7) . . ?
N5B C45B H45C 109.4 . . ?
N5B C45B H45D 109.4 . . ?
C44B C45B N5B 111.0(6) . . ?
C44B C45B H45C 109.4 . . ?
C44B C45B H45D 109.4 . . ?
H45C C45B H45D 108.0 . . ?
N7B C46B H46B 119.3 . . ?
N7B C46B C47B 121.4(7) . . ?
C47B C46B H46B 119.3 . . ?
C46B C47B H47B 120.7 . . ?
C48B C47B C46B 118.6(7) . . ?
C48B C47B H47B 120.7 . . ?
C47B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0(7) . . ?
C49B C48B H48B 120.0 . . ?
C48B C49B H49B 120.5 . . ?
C48B C49B C50B 119.1(7) . . ?
C50B C49B H49B 120.5 . . ?
N7B C50B C49B 120.7(6) . . ?
N7B C50B C51B 115.1(6) . . ?
C49B C50B C51B 124.2(7) . . ?
N5B C51B H51C 110.5 . . ?
N5B C51B H51D 110.5 . . ?
C50B C51B N5B 106.4(5) . . ?
C50B C51B H51C 110.5 . . ?
C50B C51B H51D 110.5 . . ?
H51C C51B H51D 108.6 . . ?
N8B C52B H52B 119.4 . . ?
N8B C52B C53B 121.3(7) . . ?
C53B C52B H52B 119.4 . . ?
C52B C53B H53B 120.7 . . ?
C54B C53B C52B 118.7(8) . . ?
C54B C53B H53B 120.7 . . ?
C53B C54B H54B 119.8 . . ?
C53B C54B C55B 120.4(7) . . ?
C55B C54B H54B 119.8 . . ?
C54B C55B H55B 120.7 . . ?
C54B C55B C56B 118.6(7) . . ?
C56B C55B H55B 120.7 . . ?
N8B C56B C55B 119.9(7) . . ?
N8B C56B C57B 115.4(6) . . ?
C55B C56B C57B 124.5(7) . . ?
N5B C57B H57C 109.8 . . ?
N5B C57B H57D 109.8 . . ?
C56B C57B N5B 109.4(6) . . ?
C56B C57B H57C 109.8 . . ?
C56B C57B H57D 109.8 . . ?
H57C C57B H57D 108.3 . . ?
O6 Cl1 O5 109.36(10) . . ?
O6 Cl1 O7 109.61(10) . . ?
O6 Cl1 O8 109.62(10) . . ?
O7 Cl1 O5 109.34(10) . . ?
O8 Cl1 O5 109.34(10) . . ?
O8 Cl1 O7 109.56(10) . . ?
O6A Cl1A O5A 109.45(10) . . ?
O7A Cl1A O5A 109.46(10) . . ?
O7A Cl1A O6A 109.49(10) . . ?
O8A Cl1A O5A 109.45(10) . . ?
O8A Cl1A O6A 109.48(10) . . ?
O8A Cl1A O7A 109.50(10) . . ?
O9 Cl2 O10 109.74(11) . . ?
O9 Cl2 O11 109.23(11) . . ?
O9 Cl2 O12 109.75(11) . . ?
O10 Cl2 O11 109.22(11) . . ?
O10 Cl2 O12 109.69(11) . . ?
O12 Cl2 O11 109.20(11) . . ?
O9A Cl2A O10A 113(2) . . ?
O9A Cl2A O11A 105(2) . . ?
O9A Cl2A O12A 111.4(19) . . ?
O10A Cl2A O11A 118(2) . . ?
O10A Cl2A O12A 110(2) . . ?
O11A Cl2A O12A 98.9(17) . . ?
O13 Cl3 O16 109.42(10) . . ?
O14 Cl3 O13 109.46(10) . . ?
O14 Cl3 O16 109.44(10) . . ?
O15 Cl3 O13 109.50(10) . . ?
O15 Cl3 O14 109.52(10) . . ?
O15 Cl3 O16 109.50(10) . . ?
O14A Cl3A O13A 108.4(18) . . ?
O15A Cl3A O13A 104(2) . . ?
O15A Cl3A O14A 110(2) . . ?
O15A Cl3A O16A 112(2) . . ?
O16A Cl3A O13A 108(2) . . ?
O16A Cl3A O14A 114(2) . . ?
O18 Cl4 O17 107.8(6) . . ?
O18 Cl4 O20 110.7(5) . . ?
O19 Cl4 O17 107.8(6) . . ?
O19 Cl4 O18 111.9(6) . . ?
O19 Cl4 O20 111.2(6) . . ?
O20 Cl4 O17 107.3(5) . . ?
O18A Cl4A O17A 95(2) . . ?
O19A Cl4A O17A 101(2) . . ?
O19A Cl4A O18A 105.6(18) . . ?
O20A Cl4A O17A 113(2) . . ?
O20A Cl4A O18A 115(2) . . ?
O20A Cl4A O19A 123(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 121.9(12) . . ?
O1S C2S C3S 120.8(11) . . ?
C1S C2S C3S 117.3(10) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S C4S H4SA 109.5 . . ?
C5S C4S H4SB 109.5 . . ?
C5S C4S H4SC 109.5 . . ?
O2S C5S C4S 118.7(19) . . ?
O2S C5S C6S 122.4(19) . . ?
C6S C5S C4S 118.97(14) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H4SD C4SA H4SE 109.5 . . ?
H4SD C4SA H4SF 109.5 . . ?
H4SE C4SA H4SF 109.5 . . ?
C5SA C4SA H4SD 109.5 . . ?
C5SA C4SA H4SE 109.5 . . ?
C5SA C4SA H4SF 109.5 . . ?
O2SA C5SA C4SA 122(3) . . ?
O2SA C5SA C6SA 119(3) . . ?
C6SA C5SA C4SA 115(2) . . ?
C5SA C6SA H6SD 109.5 . . ?
C5SA C6SA H6SE 109.5 . . ?
C5SA C6SA H6SF 109.5 . . ?
H6SD C6SA H6SE 109.5 . . ?
H6SD C6SA H6SF 109.5 . . ?
H6SE C6SA H6SF 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
O3S C8S C7S 122.0(12) . . ?
O3S C8S C9S 118.5(12) . . ?
C7S C8S C9S 119.3(11) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
H10E C10S H10F 109.5 . . ?
H10E C10S H10G 109.5 . . ?
H10F C10S H10G 109.5 . . ?
C11S C10S H10E 109.5 . . ?
C11S C10S H10F 109.5 . . ?
C11S C10S H10G 109.5 . . ?
O4S C11S C10S 120.49(11) . . ?
O4S C11S C12S 120.50(11) . . ?
C12S C11S C10S 119.01(10) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
O5S C14S C13S 121.7(12) . . ?
O5S C14S C15S 122.4(12) . . ?
C13S C14S C15S 115.7(10) . . ?
C14S C15S H15A 109.5 . . ?
C14S C15S H15B 109.5 . . ?
C14S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
H16A C16S H16B 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
C17S C16S H16A 109.5 . . ?
C17S C16S H16B 109.5 . . ?
C17S C16S H16C 109.5 . . ?
O6S C17S C16S 121.4(14) . . ?
O6S C17S C18S 121.7(16) . . ?
C16S C17S C18S 116.8(15) . . ?
C17S C18S H18A 109.5 . . ?
C17S C18S H18B 109.5 . . ?
C17S C18S H18C 109.5 . . ?
H18A C18S H18B 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
H19G C19S H19H 109.5 . . ?
H19G C19S H19I 109.5 . . ?
H19H C19S H19I 109.5 . . ?
C20S C19S H19G 109.5 . . ?
C20S C19S H19H 109.5 . . ?
C20S C19S H19I 109.5 . . ?
O7S C20S C19S 123.7(12) . . ?
O7S C20S C21S 120.3(11) . . ?
C19S C20S C21S 116.0(11) . . ?
C20S C21S H21E 109.5 . . ?
C20S C21S H21F 109.5 . . ?
C20S C21S H21G 109.5 . . ?
H21E C21S H21F 109.5 . . ?
H21E C21S H21G 109.5 . . ?
H21F C21S H21G 109.5 . . ?
H22C C22S H22D 109.5 . . ?
H22C C22S H22E 109.5 . . ?
H22D C22S H22E 109.5 . . ?
C23S C22S H22C 109.5 . . ?
C23S C22S H22D 109.5 . . ?
C23S C22S H22E 109.5 . . ?
O8S C23S C22S 112.9(17) . . ?
O8S C23S C24S 130.6(19) . . ?
C24S C23S C22S 116.3(17) . . ?
C23S C24S H24C 109.5 . . ?
C23S C24S H24D 109.5 . . ?
C23S C24S H24E 109.5 . . ?
H24C C24S H24D 109.5 . . ?
H24C C24S H24E 109.5 . . ?
H24D C24S H24E 109.5 . . ?
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
Br1A C3A 1.901(7) . ?
Br2A C6A 1.903(6) . ?
Br3A C14A 1.913(6) . ?
Br4A C17A 1.910(6) . ?
Co1A O1A 1.853(5) . ?
Co1A O2A 1.866(5) . ?
Co1A N1A 1.949(6) . ?
Co1A N2A 1.935(6) . ?
Co1A N3A 1.943(7) . ?
Co1A N4A 1.907(6) . ?
Co2A O3A 1.896(5) . ?
Co2A O4A 1.875(5) . ?
Co2A N5A 1.949(5) . ?
Co2A N6A 1.918(6) . ?
Co2A N7A 1.908(5) . ?
Co2A N8A 1.939(5) . ?
O1A C1A 1.352(7) . ?
O2A C2A 1.343(7) . ?
O3A C12A 1.341(7) . ?
O4A C13A 1.338(8) . ?
N1A C27A 1.500(8) . ?
N1A C33A 1.512(11) . ?
N1A C39A 1.498(8) . ?
N2A C22A 1.338(10) . ?
N2A C26A 1.336(8) . ?
N3A C28A 1.346(10) . ?
N3A C32A 1.316(11) . ?
N4A C34A 1.346(10) . ?
N4A C38A 1.345(8) . ?
N5A C45A 1.510(9) . ?
N5A C51A 1.497(9) . ?
N5A C57A 1.489(9) . ?
N6A C40A 1.335(9) . ?
N6A C44A 1.348(8) . ?
N7A C46A 1.338(8) . ?
N7A C50A 1.337(9) . ?
N8A C52A 1.337(8) . ?
N8A C56A 1.335(8) . ?
C1A C2A 1.398(9) . ?
C1A C6A 1.388(9) . ?
C2A C3A 1.399(8) . ?
C3A C4A 1.385(9) . ?
C4A C5A 1.385(8) . ?
C4A C7A 1.530(7) . ?
C5A C6A 1.404(7) . ?
C5A C11A 1.525(8) . ?
C7A C8A 1.525(9) . ?
C7A C9A 1.537(9) . ?
C7A C10A 1.540(9) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.544(8) . ?
C11A C16A 1.505(9) . ?
C11A C21A 1.545(9) . ?
C12A C13A 1.420(8) . ?
C12A C17A 1.381(9) . ?
C13A C14A 1.395(8) . ?
C14A C15A 1.396(9) . ?
C15A C16A 1.381(8) . ?
C15A C18A 1.539(8) . ?
C16A C17A 1.404(8) . ?
C18A C19A 1.516(9) . ?
C18A C20A 1.534(9) . ?
C18A C21A 1.546(9) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.375(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.410(11) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.362(12) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.396(9) . ?
C26A C27A 1.485(11) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.393(12) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.336(15) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.391(14) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.394(12) . ?
C32A C33A 1.491(11) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.393(10) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.385(11) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.383(12) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.391(10) . ?
C38A C39A 1.495(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.368(11) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.401(11) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.373(12) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.379(10) . ?
C44A C45A 1.491(10) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.376(10) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.370(12) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.382(10) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.363(9) . ?
C50A C51A 1.517(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.379(9) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.392(11) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.370(11) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.386(9) . ?
C56A C57A 1.498(9) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
Br1B C3B 1.918(6) . ?
Br2B C6B 1.902(6) . ?
Br3B C14B 1.895(6) . ?
Br4B C17B 1.908(6) . ?
Co1B O1B 1.878(4) . ?
Co1B O2B 1.902(4) . ?
Co1B N1B 1.931(5) . ?
Co1B N2B 1.904(5) . ?
Co1B N3B 1.912(6) . ?
Co1B N4B 1.917(6) . ?
Co2B O3B 1.874(4) . ?
Co2B O4B 1.861(4) . ?
Co2B N5B 1.948(6) . ?
Co2B N6B 1.934(5) . ?
Co2B N7B 1.945(5) . ?
Co2B N8B 1.898(5) . ?
O1B C1B 1.343(7) . ?
O2B C2B 1.342(7) . ?
O3B C12B 1.335(7) . ?
O4B C13B 1.337(7) . ?
N1B C27B 1.511(8) . ?
N1B C33B 1.481(9) . ?
N1B C39B 1.477(9) . ?
N2B C22B 1.351(8) . ?
N2B C26B 1.349(8) . ?
N3B C28B 1.335(9) . ?
N3B C32B 1.337(8) . ?
N4B C34B 1.346(8) . ?
N4B C38B 1.351(8) . ?
N5B C45B 1.511(9) . ?
N5B C51B 1.507(9) . ?
N5B C57B 1.492(8) . ?
N6B C40B 1.342(9) . ?
N6B C44B 1.349(8) . ?
N7B C46B 1.336(8) . ?
N7B C50B 1.342(9) . ?
N8B C52B 1.330(9) . ?
N8B C56B 1.357(8) . ?
C1B C2B 1.406(8) . ?
C1B C6B 1.382(8) . ?
C2B C3B 1.380(8) . ?
C3B C4B 1.392(8) . ?
C4B C5B 1.384(9) . ?
C4B C7B 1.547(8) . ?
C5B C6B 1.403(8) . ?
C5B C11B 1.515(8) . ?
C7B C8B 1.515(12) . ?
C7B C9B 1.528(10) . ?
C7B C10B 1.551(9) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.543(9) . ?
C11B C16B 1.524(8) . ?
C11B C21B 1.560(9) . ?
C12B C13B 1.410(8) . ?
C12B C17B 1.394(8) . ?
C13B C14B 1.399(8) . ?
C14B C15B 1.392(9) . ?
C15B C16B 1.391(9) . ?
C15B C18B 1.533(8) . ?
C16B C17B 1.400(8) . ?
C18B C19B 1.513(12) . ?
C18B C20B 1.539(10) . ?
C18B C21B 1.559(9) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.389(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.382(9) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.380(10) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.393(9) . ?
C26B C27B 1.493(9) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.383(10) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.392(11) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.379(13) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.373(10) . ?
C32B C33B 1.493(11) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.382(9) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.377(10) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.383(11) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.394(10) . ?
C38B C39B 1.511(10) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40B 0.9500 . ?
C40B C41B 1.401(9) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.374(12) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.379(13) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.399(10) . ?
C44B C45B 1.486(11) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46B 0.9500 . ?
C46B C47B 1.388(9) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.373(12) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.374(12) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.390(10) . ?
C50B C51B 1.497(9) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52B 0.9500 . ?
C52B C53B 1.389(10) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.374(13) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.385(12) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.399(9) . ?
C56B C57B 1.490(10) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
Cl1 O5 1.4417(10) . ?
Cl1 O6 1.4387(10) . ?
Cl1 O7 1.4393(10) . ?
Cl1 O8 1.4389(10) . ?
Cl1A O5A 1.4399(11) . ?
Cl1A O6A 1.4396(11) . ?
Cl1A O7A 1.4395(11) . ?
Cl1A O8A 1.4394(11) . ?
Cl2 O9 1.4373(11) . ?
Cl2 O10 1.4378(11) . ?
Cl2 O11 1.4480(16) . ?
Cl2 O12 1.4379(11) . ?
Cl2A O9A 1.417(19) . ?
Cl2A O10A 1.417(19) . ?
Cl2A O11A 1.448(19) . ?
Cl2A O12A 1.487(19) . ?
Cl3 O13 1.4398(10) . ?
Cl3 O14 1.4394(10) . ?
Cl3 O15 1.4390(10) . ?
Cl3 O16 1.4401(10) . ?
Cl3A O13A 1.45(2) . ?
Cl3A O14A 1.436(18) . ?
Cl3A O15A 1.432(19) . ?
Cl3A O16A 1.434(19) . ?
Cl4 O17 1.478(9) . ?
Cl4 O18 1.421(10) . ?
Cl4 O19 1.387(9) . ?
Cl4 O20 1.440(8) . ?
Cl4A O17A 1.63(4) . ?
Cl4A O18A 1.51(3) . ?
Cl4A O19A 1.46(4) . ?
Cl4A O20A 1.32(3) . ?
O1S C2S 1.202(11) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.460(16) . ?
C2S C3S 1.521(18) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C5S 1.2000(12) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S C5S 1.4800(12) . ?
C5S C6S 1.4799(12) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O2SA C5SA 1.202(11) . ?
C4SA H4SD 0.9800 . ?
C4SA H4SE 0.9800 . ?
C4SA H4SF 0.9800 . ?
C4SA C5SA 1.483(11) . ?
C5SA C6SA 1.480(12) . ?
C6SA H6SD 0.9800 . ?
C6SA H6SE 0.9800 . ?
C6SA H6SF 0.9800 . ?
O3S C8S 1.247(15) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.514(17) . ?
C8S C9S 1.569(17) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
O4S C11S 1.1997(10) . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9800 . ?
C10S C11S 1.4799(10) . ?
C11S C12S 1.4796(10) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
O5S C14S 1.192(12) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S C14S 1.469(15) . ?
C14S C15S 1.504(15) . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
O6S C17S 1.194(15) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C16S C17S 1.467(18) . ?
C17S C18S 1.480(18) . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
O7S C20S 1.229(14) . ?
C19S H19G 0.9800 . ?
C19S H19H 0.9800 . ?
C19S H19I 0.9800 . ?
C19S C20S 1.477(15) . ?
C20S C21S 1.485(15) . ?
C21S H21E 0.9800 . ?
C21S H21F 0.9800 . ?
C21S H21G 0.9800 . ?
O8S C23S 1.21(2) . ?
C22S H22C 0.9800 . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S C23S 1.55(2) . ?
C23S C24S 1.39(2) . ?
C24S H24C 0.9800 . ?
C24S H24D 0.9800 . ?
C24S H24E 0.9800 . ?
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
Br1A C3A C4A C5A -174.8(5) . . . . ?
Br1A C3A C4A C7A 3.6(9) . . . . ?
Br3A C14A C15A C16A -173.4(4) . . . . ?
Br3A C14A C15A C18A 4.6(9) . . . . ?
Co1A O1A C1A C2A -5.2(7) . . . . ?
Co1A O1A C1A C6A 175.7(5) . . . . ?
Co1A O2A C2A C1A 9.2(7) . . . . ?
Co1A O2A C2A C3A -172.0(5) . . . . ?
Co1A N1A C27A C26A 5.5(8) . . . . ?
Co1A N1A C33A C32A 38.4(6) . . . . ?
Co1A N1A C39A C38A -31.7(6) . . . . ?
Co1A N2A C22A C23A 177.5(6) . . . . ?
Co1A N2A C26A C25A -175.5(5) . . . . ?
Co1A N2A C26A C27A 6.1(8) . . . . ?
Co1A N3A C28A C29A -176.8(5) . . . . ?
Co1A N3A C32A C31A 177.3(6) . . . . ?
Co1A N3A C32A C33A 0.1(8) . . . . ?
Co1A N4A C34A C35A 170.1(5) . . . . ?
Co1A N4A C38A C37A -173.4(5) . . . . ?
Co1A N4A C38A C39A 1.7(7) . . . . ?
Co2A O3A C12A C13A 0.9(6) . . . . ?
Co2A O3A C12A C17A -176.8(5) . . . . ?
Co2A O4A C13A C12A -5.7(6) . . . . ?
Co2A O4A C13A C14A 172.9(5) . . . . ?
Co2A N5A C45A C44A -20.0(7) . . . . ?
Co2A N5A C51A C50A -41.7(6) . . . . ?
Co2A N5A C57A C56A 23.6(8) . . . . ?
Co2A N6A C40A C41A -177.7(5) . . . . ?
Co2A N6A C44A C43A 178.0(5) . . . . ?
Co2A N6A C44A C45A -3.9(8) . . . . ?
Co2A N7A C46A C47A 172.4(5) . . . . ?
Co2A N7A C50A C49A -172.1(5) . . . . ?
Co2A N7A C50A C51A 4.5(7) . . . . ?
Co2A N8A C52A C53A -173.7(5) . . . . ?
Co2A N8A C56A C55A 178.5(5) . . . . ?
Co2A N8A C56A C57A 5.7(8) . . . . ?
O1A Co1A O2A C2A -9.7(4) . . . . ?
O1A C1A C2A O2A -2.9(9) . . . . ?
O1A C1A C2A C3A 178.3(6) . . . . ?
O1A C1A C6A Br2A 4.4(8) . . . . ?
O1A C1A C6A C5A -176.6(6) . . . . ?
O2A Co1A O1A C1A 8.3(4) . . . . ?
O2A C2A C3A Br1A -2.0(8) . . . . ?
O2A C2A C3A C4A -179.8(6) . . . . ?
O3A Co2A O4A C13A 4.9(4) . . . . ?
O3A C12A C13A O4A 3.3(8) . . . . ?
O3A C12A C13A C14A -175.4(5) . . . . ?
O3A C12A C17A Br4A 1.9(7) . . . . ?
O3A C12A C17A C16A 179.3(5) . . . . ?
O4A Co2A O3A C12A -3.3(4) . . . . ?
O4A C13A C14A Br3A -6.2(8) . . . . ?
O4A C13A C14A C15A 175.9(5) . . . . ?
N1A Co1A O2A C2A 171.9(4) . . . . ?
N2A Co1A O1A C1A -171.4(4) . . . . ?
N2A C22A C23A C24A -1.1(11) . . . . ?
N2A C26A C27A N1A -7.7(10) . . . . ?
N3A Co1A O1A C1A 96.6(4) . . . . ?
N3A Co1A O2A C2A -104.8(4) . . . . ?
N3A C28A C29A C30A 0.3(11) . . . . ?
N3A C32A C33A N1A -26.0(8) . . . . ?
N4A Co1A O1A C1A -79.2(4) . . . . ?
N4A Co1A O2A C2A 85.6(4) . . . . ?
N4A C34A C35A C36A 2.2(10) . . . . ?
N4A C38A C39A N1A 20.9(8) . . . . ?
N5A Co2A O3A C12A 175.6(4) . . . . ?
N6A Co2A O4A C13A -178.0(4) . . . . ?
N6A C40A C41A C42A 0.1(11) . . . . ?
N6A C44A C45A N5A 16.1(9) . . . . ?
N7A Co2A O3A C12A 91.4(4) . . . . ?
N7A Co2A O4A C13A -82.6(4) . . . . ?
N7A C46A C47A C48A -0.8(11) . . . . ?
N7A C50A C51A N5A 25.8(7) . . . . ?
N8A Co2A O3A C12A -98.5(4) . . . . ?
N8A Co2A O4A C13A 90.2(4) . . . . ?
N8A C52A C53A C54A -4.5(10) . . . . ?
N8A C56A C57A N5A -19.8(9) . . . . ?
C1A C2A C3A Br1A 176.7(5) . . . . ?
C1A C2A C3A C4A -1.0(10) . . . . ?
C2A C1A C6A Br2A -174.7(5) . . . . ?
C2A C1A C6A C5A 4.3(9) . . . . ?
C2A C3A C4A C5A 2.8(9) . . . . ?
C2A C3A C4A C7A -178.9(6) . . . . ?
C3A C4A C5A C6A -1.0(9) . . . . ?
C3A C4A C5A C11A 175.3(5) . . . . ?
C3A C4A C7A C8A 55.1(9) . . . . ?
C3A C4A C7A C9A -69.7(8) . . . . ?
C3A C4A C7A C10A 171.3(6) . . . . ?
C4A C5A C6A Br2A 176.4(4) . . . . ?
C4A C5A C6A C1A -2.5(9) . . . . ?
C4A C5A C11A C10A 15.3(6) . . . . ?
C4A C5A C11A C16A 138.1(6) . . . . ?
C4A C5A C11A C21A -105.7(6) . . . . ?
C4A C7A C10A C11A 19.9(6) . . . . ?
C5A C4A C7A C8A -126.4(6) . . . . ?
C5A C4A C7A C9A 108.8(6) . . . . ?
C5A C4A C7A C10A -10.3(7) . . . . ?
C5A C11A C16A C15A 136.2(5) . . . . ?
C5A C11A C16A C17A -46.4(8) . . . . ?
C5A C11A C21A C18A -148.5(5) . . . . ?
C6A C1A C2A O2A 176.3(6) . . . . ?
C6A C1A C2A C3A -2.5(9) . . . . ?
C6A C5A C11A C10A -168.7(6) . . . . ?
C6A C5A C11A C16A -45.9(8) . . . . ?
C6A C5A C11A C21A 70.3(8) . . . . ?
C7A C4A C5A C6A -179.7(5) . . . . ?
C7A C4A C5A C11A -3.3(7) . . . . ?
C7A C10A C11A C5A -21.5(6) . . . . ?
C7A C10A C11A C16A -147.0(5) . . . . ?
C7A C10A C11A C21A 97.9(6) . . . . ?
C8A C7A C10A C11A 139.4(5) . . . . ?
C9A C7A C10A C11A -99.5(6) . . . . ?
C10A C11A C16A C15A -107.2(6) . . . . ?
C10A C11A C16A C17A 70.2(8) . . . . ?
C10A C11A C21A C18A 98.1(6) . . . . ?
C11A C5A C6A Br2A 0.7(9) . . . . ?
C11A C5A C6A C1A -178.2(6) . . . . ?
C11A C16A C17A Br4A -2.9(8) . . . . ?
C11A C16A C17A C12A 179.9(5) . . . . ?
C12A C13A C14A Br3A 172.4(4) . . . . ?
C12A C13A C14A C15A -5.5(9) . . . . ?
C13A C12A C17A Br4A -175.8(4) . . . . ?
C13A C12A C17A C16A 1.6(8) . . . . ?
C13A C14A C15A C16A 4.4(9) . . . . ?
C13A C14A C15A C18A -177.7(6) . . . . ?
C14A C15A C16A C11A 177.6(5) . . . . ?
C14A C15A C16A C17A -0.1(8) . . . . ?
C14A C15A C18A C19A 50.9(9) . . . . ?
C14A C15A C18A C20A -73.7(8) . . . . ?
C14A C15A C18A C21A 168.2(6) . . . . ?
C15A C16A C17A Br4A 174.4(4) . . . . ?
C15A C16A C17A C12A -2.9(8) . . . . ?
C15A C18A C21A C11A 22.8(6) . . . . ?
C16A C11A C21A C18A -23.4(6) . . . . ?
C16A C15A C18A C19A -131.0(6) . . . . ?
C16A C15A C18A C20A 104.4(6) . . . . ?
C16A C15A C18A C21A -13.7(6) . . . . ?
C17A C12A C13A O4A -178.8(5) . . . . ?
C17A C12A C13A C14A 2.5(8) . . . . ?
C18A C15A C16A C11A -0.7(7) . . . . ?
C18A C15A C16A C17A -178.4(5) . . . . ?
C19A C18A C21A C11A 144.6(5) . . . . ?
C20A C18A C21A C11A -94.2(6) . . . . ?
C21A C11A C16A C15A 14.9(6) . . . . ?
C21A C11A C16A C17A -167.7(6) . . . . ?
C22A N2A C26A C25A 2.6(10) . . . . ?
C22A N2A C26A C27A -175.8(7) . . . . ?
C22A C23A C24A C25A 0.3(11) . . . . ?
C23A C24A C25A C26A 2.0(11) . . . . ?
C24A C25A C26A N2A -3.5(11) . . . . ?
C24A C25A C26A C27A 174.9(7) . . . . ?
C25A C26A C27A N1A 173.9(7) . . . . ?
C26A N2A C22A C23A -0.3(11) . . . . ?
C27A N1A C33A C32A -82.3(7) . . . . ?
C27A N1A C39A C38A 88.5(7) . . . . ?
C28A N3A C32A C31A 0.1(11) . . . . ?
C28A N3A C32A C33A -177.1(6) . . . . ?
C28A C29A C30A C31A -0.7(13) . . . . ?
C29A C30A C31A C32A 0.8(13) . . . . ?
C30A C31A C32A N3A -0.5(12) . . . . ?
C30A C31A C32A C33A 176.4(8) . . . . ?
C31A C32A C33A N1A 156.9(7) . . . . ?
C32A N3A C28A C29A 0.1(10) . . . . ?
C33A N1A C27A C26A 123.3(7) . . . . ?
C33A N1A C39A C38A -145.9(6) . . . . ?
C34A N4A C38A C37A -1.4(9) . . . . ?
C34A N4A C38A C39A 173.8(6) . . . . ?
C34A C35A C36A C37A -1.4(11) . . . . ?
C35A C36A C37A C38A -0.6(10) . . . . ?
C36A C37A C38A N4A 2.0(10) . . . . ?
C36A C37A C38A C39A -172.7(6) . . . . ?
C37A C38A C39A N1A -164.0(6) . . . . ?
C38A N4A C34A C35A -0.8(9) . . . . ?
C39A N1A C27A C26A -111.5(7) . . . . ?
C39A N1A C33A C32A 152.2(6) . . . . ?
C40A N6A C44A C43A 0.1(10) . . . . ?
C40A N6A C44A C45A 178.2(6) . . . . ?
C40A C41A C42A C43A -0.1(11) . . . . ?
C41A C42A C43A C44A 0.2(11) . . . . ?
C42A C43A C44A N6A -0.2(11) . . . . ?
C42A C43A C44A C45A -178.1(7) . . . . ?
C43A C44A C45A N5A -165.9(7) . . . . ?
C44A N6A C40A C41A -0.1(10) . . . . ?
C45A N5A C51A C50A 74.5(6) . . . . ?
C45A N5A C57A C56A -97.1(7) . . . . ?
C46A N7A C50A C49A 2.8(10) . . . . ?
C46A N7A C50A C51A 179.4(6) . . . . ?
C46A C47A C48A C49A 2.3(11) . . . . ?
C47A C48A C49A C50A -1.3(11) . . . . ?
C48A C49A C50A N7A -1.3(11) . . . . ?
C48A C49A C50A C51A -177.5(6) . . . . ?
C49A C50A C51A N5A -157.7(6) . . . . ?
C50A N7A C46A C47A -1.7(10) . . . . ?
C51A N5A C45A C44A -133.0(6) . . . . ?
C51A N5A C57A C56A 137.2(6) . . . . ?
C52A N8A C56A C55A 4.1(10) . . . . ?
C52A N8A C56A C57A -168.6(7) . . . . ?
C52A C53A C54A C55A 5.2(10) . . . . ?
C53A C54A C55A C56A -1.4(11) . . . . ?
C54A C55A C56A N8A -3.3(11) . . . . ?
C54A C55A C56A C57A 169.0(7) . . . . ?
C55A C56A C57A N5A 167.5(6) . . . . ?
C56A N8A C52A C53A -0.2(10) . . . . ?
C57A N5A C45A C44A 100.6(7) . . . . ?
C57A N5A C51A C50A -158.4(5) . . . . ?
Br1B C3B C4B C5B -179.8(5) . . . . ?
Br1B C3B C4B C7B -2.4(10) . . . . ?
Br3B C14B C15B C16B -175.4(5) . . . . ?
Br3B C14B C15B C18B 1.0(10) . . . . ?
Co1B O1B C1B C2B -5.5(6) . . . . ?
Co1B O1B C1B C6B 172.7(5) . . . . ?
Co1B O2B C2B C1B 11.5(6) . . . . ?
Co1B O2B C2B C3B -168.3(5) . . . . ?
Co1B N1B C27B C26B -3.6(8) . . . . ?
Co1B N1B C33B C32B 32.3(6) . . . . ?
Co1B N1B C39B C38B -33.9(6) . . . . ?
Co1B N2B C22B C23B 178.2(5) . . . . ?
Co1B N2B C26B C25B -179.3(5) . . . . ?
Co1B N2B C26B C27B -2.4(8) . . . . ?
Co1B N3B C28B C29B -177.5(5) . . . . ?
Co1B N3B C32B C31B 178.7(5) . . . . ?
Co1B N3B C32B C33B 2.7(7) . . . . ?
Co1B N4B C34B C35B 171.1(5) . . . . ?
Co1B N4B C38B C37B -173.3(5) . . . . ?
Co1B N4B C38B C39B 1.9(7) . . . . ?
Co2B O3B C12B C13B 4.1(6) . . . . ?
Co2B O3B C12B C17B -174.1(4) . . . . ?
Co2B O4B C13B C12B -2.6(6) . . . . ?
Co2B O4B C13B C14B 174.3(5) . . . . ?
Co2B N5B C45B C44B -16.2(8) . . . . ?
Co2B N5B C51B C50B -42.2(6) . . . . ?
Co2B N5B C57B C56B 33.1(6) . . . . ?
Co2B N6B C40B C41B -174.1(5) . . . . ?
Co2B N6B C44B C43B 175.2(5) . . . . ?
Co2B N6B C44B C45B -8.2(8) . . . . ?
Co2B N7B C46B C47B 176.9(5) . . . . ?
Co2B N7B C50B C49B -178.1(6) . . . . ?
Co2B N7B C50B C51B 1.9(8) . . . . ?
Co2B N8B C52B C53B 176.2(5) . . . . ?
Co2B N8B C56B C55B -176.6(5) . . . . ?
Co2B N8B C56B C57B 7.8(7) . . . . ?
O1B C1B C2B O2B -4.3(8) . . . . ?
O1B C1B C2B C3B 175.5(6) . . . . ?
O1B C1B C6B Br2B 6.3(8) . . . . ?
O1B C1B C6B C5B -174.5(5) . . . . ?
O2B Co1B O1B C1B 9.5(4) . . . . ?
O2B C2B C3B Br1B 0.7(9) . . . . ?
O2B C2B C3B C4B -179.5(6) . . . . ?
O3B Co2B O4B C13B 3.9(4) . . . . ?
O3B Co2B N8B C52B 101.5(6) . . . . ?
O3B Co2B N8B C56B -82.6(4) . . . . ?
O3B C12B C13B O4B -1.1(8) . . . . ?
O3B C12B C13B C14B -178.1(5) . . . . ?
O3B C12B C17B Br4B 1.2(7) . . . . ?
O3B C12B C17B C16B 179.4(5) . . . . ?
O4B Co2B O3B C12B -4.5(4) . . . . ?
O4B Co2B N8B C52B 12.3(6) . . . . ?
O4B Co2B N8B C56B -171.7(4) . . . . ?
O4B C13B C14B Br3B -1.0(8) . . . . ?
O4B C13B C14B C15B -178.7(6) . . . . ?
N2B Co1B O1B C1B -168.0(4) . . . . ?
N2B C22B C23B C24B 2.0(10) . . . . ?
N2B C26B C27B N1B 4.0(10) . . . . ?
N3B Co1B O1B C1B 98.7(4) . . . . ?
N3B C28B C29B C30B -1.1(10) . . . . ?
N3B C32B C33B N1B -24.0(8) . . . . ?
N4B Co1B O1B C1B -76.2(4) . . . . ?
N4B C34B C35B C36B 1.8(10) . . . . ?
N4B C38B C39B N1B 21.9(8) . . . . ?
N5B Co2B O3B C12B 173.3(4) . . . . ?
N5B Co2B N8B C52B -165.9(6) . . . . ?
N5B Co2B N8B C56B 10.1(4) . . . . ?
N6B Co2B O4B C13B -177.4(4) . . . . ?
N6B Co2B N8B C52B -79.4(6) . . . . ?
N6B Co2B N8B C56B 96.6(4) . . . . ?
N6B C40B C41B C42B -0.2(10) . . . . ?
N6B C44B C45B N5B 16.3(9) . . . . ?
N7B Co2B O3B C12B 90.5(4) . . . . ?
N7B Co2B O4B C13B -85.2(4) . . . . ?
N7B Co2B N8B C52B -170.5(11) . . . . ?
N7B Co2B N8B C56B 5.4(15) . . . . ?
N7B C46B C47B C48B 1.2(11) . . . . ?
N7B C50B C51B N5B 27.0(8) . . . . ?
N8B Co2B O3B C12B -99.6(4) . . . . ?
N8B Co2B O4B C13B 94.3(4) . . . . ?
N8B C52B C53B C54B -0.9(11) . . . . ?
N8B C56B C57B N5B -28.0(8) . . . . ?
C1B C2B C3B Br1B -179.1(5) . . . . ?
C1B C2B C3B C4B 0.7(10) . . . . ?
C2B C1B C6B Br2B -175.5(4) . . . . ?
C2B C1B C6B C5B 3.6(9) . . . . ?
C2B C3B C4B C5B 0.4(10) . . . . ?
C2B C3B C4B C7B 177.8(7) . . . . ?
C3B C4B C5B C6B 0.4(9) . . . . ?
C3B C4B C5B C11B -180.0(6) . . . . ?
C3B C4B C7B C8B 50.7(10) . . . . ?
C3B C4B C7B C9B -75.0(10) . . . . ?
C3B C4B C7B C10B 168.0(7) . . . . ?
C4B C5B C6B Br2B 176.6(5) . . . . ?
C4B C5B C6B C1B -2.5(9) . . . . ?
C4B C5B C11B C10B 11.2(7) . . . . ?
C4B C5B C11B C16B 132.0(6) . . . . ?
C4B C5B C11B C21B -110.9(6) . . . . ?
C4B C7B C10B C11B 21.4(8) . . . . ?
C5B C4B C7B C8B -131.7(6) . . . . ?
C5B C4B C7B C9B 102.5(7) . . . . ?
C5B C4B C7B C10B -14.4(8) . . . . ?
C5B C11B C16B C15B 136.9(6) . . . . ?
C5B C11B C16B C17B -49.6(9) . . . . ?
C5B C11B C21B C18B -145.0(6) . . . . ?
C6B C1B C2B O2B 177.4(5) . . . . ?
C6B C1B C2B C3B -2.7(9) . . . . ?
C6B C5B C11B C10B -169.2(6) . . . . ?
C6B C5B C11B C16B -48.4(9) . . . . ?
C6B C5B C11B C21B 68.7(8) . . . . ?
C7B C4B C5B C6B -177.4(6) . . . . ?
C7B C4B C5B C11B 2.2(8) . . . . ?
C7B C10B C11B C5B -20.4(7) . . . . ?
C7B C10B C11B C16B -145.1(6) . . . . ?
C7B C10B C11B C21B 100.5(7) . . . . ?
C8B C7B C10B C11B 143.8(6) . . . . ?
C9B C7B C10B C11B -93.4(7) . . . . ?
C10B C11B C16B C15B -107.6(6) . . . . ?
C10B C11B C16B C17B 65.9(8) . . . . ?
C10B C11B C21B C18B 100.4(6) . . . . ?
C11B C5B C6B Br2B -2.9(9) . . . . ?
C11B C5B C6B C1B 178.0(6) . . . . ?
C11B C16B C17B Br4B 4.0(9) . . . . ?
C11B C16B C17B C12B -174.1(5) . . . . ?
C12B C13B C14B Br3B 175.8(4) . . . . ?
C12B C13B C14B C15B -1.9(9) . . . . ?
C13B C12B C17B Br4B -177.0(4) . . . . ?
C13B C12B C17B C16B 1.2(8) . . . . ?
C13B C14B C15B C16B 2.1(10) . . . . ?
C13B C14B C15B C18B 178.6(7) . . . . ?
C14B C15B C16B C11B 173.4(6) . . . . ?
C14B C15B C16B C17B -0.6(9) . . . . ?
C14B C15B C18B C19B 57.8(9) . . . . ?
C14B C15B C18B C20B -68.2(11) . . . . ?
C14B C15B C18B C21B 174.6(7) . . . . ?
C15B C16B C17B Br4B 177.1(5) . . . . ?
C15B C16B C17B C12B -1.0(9) . . . . ?
C15B C18B C21B C11B 17.5(7) . . . . ?
C16B C11B C21B C18B -19.4(7) . . . . ?
C16B C15B C18B C19B -125.6(6) . . . . ?
C16B C15B C18B C20B 108.5(7) . . . . ?
C16B C15B C18B C21B -8.7(8) . . . . ?
C17B C12B C13B O4B 177.2(5) . . . . ?
C17B C12B C13B C14B 0.2(8) . . . . ?
C18B C15B C16B C11B -3.6(8) . . . . ?
C18B C15B C16B C17B -177.7(6) . . . . ?
C19B C18B C21B C11B 138.7(6) . . . . ?
C20B C18B C21B C11B -99.7(7) . . . . ?
C21B C11B C16B C15B 14.2(7) . . . . ?
C21B C11B C16B C17B -172.3(6) . . . . ?
C22B N2B C26B C25B 0.8(10) . . . . ?
C22B N2B C26B C27B 177.7(7) . . . . ?
C22B C23B C24B C25B -1.2(10) . . . . ?
C23B C24B C25B C26B 0.2(11) . . . . ?
C24B C25B C26B N2B 0.0(11) . . . . ?
C24B C25B C26B C27B -176.7(7) . . . . ?
C25B C26B C27B N1B -179.2(7) . . . . ?
C26B N2B C22B C23B -1.9(10) . . . . ?
C27B N1B C33B C32B -86.4(7) . . . . ?
C27B N1B C39B C38B 84.0(6) . . . . ?
C28B N3B C32B C31B -0.4(9) . . . . ?
C28B N3B C32B C33B -176.4(5) . . . . ?
C28B C29B C30B C31B -0.2(11) . . . . ?
C29B C30B C31B C32B 1.2(11) . . . . ?
C30B C31B C32B N3B -1.0(11) . . . . ?
C30B C31B C32B C33B 174.6(7) . . . . ?
C31B C32B C33B N1B 160.1(6) . . . . ?
C32B N3B C28B C29B 1.5(9) . . . . ?
C33B N1B C27B C26B 113.0(7) . . . . ?
C33B N1B C39B C38B -149.6(5) . . . . ?
C34B N4B C38B C37B 0.5(9) . . . . ?
C34B N4B C38B C39B 175.6(5) . . . . ?
C34B C35B C36B C37B -0.9(10) . . . . ?
C35B C36B C37B C38B -0.2(11) . . . . ?
C36B C37B C38B N4B 0.4(10) . . . . ?
C36B C37B C38B C39B -174.2(6) . . . . ?
C37B C38B C39B N1B -163.1(6) . . . . ?
C38B N4B C34B C35B -1.6(9) . . . . ?
C39B N1B C27B C26B -119.7(7) . . . . ?
C39B N1B C33B C32B 148.2(5) . . . . ?
C40B N6B C44B C43B 1.4(9) . . . . ?
C40B N6B C44B C45B 178.0(6) . . . . ?
C40B C41B C42B C43B 1.0(10) . . . . ?
C41B C42B C43B C44B -0.6(10) . . . . ?
C42B C43B C44B N6B -0.6(10) . . . . ?
C42B C43B C44B C45B -176.9(7) . . . . ?
C43B C44B C45B N5B -167.3(6) . . . . ?
C44B N6B C40B C41B -1.0(9) . . . . ?
C45B N5B C51B C50B 76.0(7) . . . . ?
C45B N5B C57B C56B -87.2(7) . . . . ?
C46B N7B C50B C49B 1.1(10) . . . . ?
C46B N7B C50B C51B -178.9(6) . . . . ?
C46B C47B C48B C49B 0.7(13) . . . . ?
C47B C48B C49B C50B -1.7(13) . . . . ?
C48B C49B C50B N7B 0.8(12) . . . . ?
C48B C49B C50B C51B -179.1(8) . . . . ?
C49B C50B C51B N5B -153.0(7) . . . . ?
C50B N7B C46B C47B -2.1(10) . . . . ?
C51B N5B C45B C44B -131.9(6) . . . . ?
C51B N5B C57B C56B 147.8(6) . . . . ?
C52B N8B C56B C55B -0.4(9) . . . . ?
C52B N8B C56B C57B -176.0(6) . . . . ?
C52B C53B C54B C55B 1.0(12) . . . . ?
C53B C54B C55B C56B -0.8(11) . . . . ?
C54B C55B C56B N8B 0.5(10) . . . . ?
C54B C55B C56B C57B 175.7(7) . . . . ?
C55B C56B C57B N5B 156.6(6) . . . . ?
C56B N8B C52B C53B 0.6(10) . . . . ?
C57B N5B C45B C44B 101.8(7) . . . . ?
C57B N5B C51B C50B -157.0(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.518(4)
2 0.482(4)
