#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:20:56 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171192 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/65/7036588.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_7036588
loop_
_publ_author_name
'Wragg, Ashley B.'
'Metherell, Alexander J.'
'Cullen, William'
'Ward, Michael D.'
_publ_section_title
;
 Stepwise assembly of mixed-metal coordination cages containing both
 kinetically inert and kinetically labile metal ions: introduction of
 metal-centred redox and photophysical activity at specific sites.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17939
_journal_page_last               17949
_journal_paper_doi               10.1039/c5dt02957k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C339 H273 B16 Co4 F64 N75 O6 Ru4'
_chemical_formula_weight         7522.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-17 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.091(2)
_cell_length_b                   34.091(2)
_cell_length_c                   35.5084(17)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.55
_cell_volume                     35739(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.798
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_laue_measured_fraction_full 0.798
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41881
_diffrn_reflns_point_group_measured_fraction_full 0.798
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         20.830
_diffrn_reflns_theta_min         0.897
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       block
_exptl_crystal_F_000             11460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     672
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4633
_reflns_number_total             8305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02957k1.cif
_cod_data_source_block           Ru4Co4
_cod_depositor_comments
'Adding full bibliography for 7036586--7036588.cif.'
_cod_original_cell_volume        35740(5)
_cod_database_code               7036588
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ru1 Ru 0.62337(3) 0.92733(3) 0.07669(2) 0.0755(4) Uani 0.5 1 d . . P A 1
Co1 Co 0.62337(3) 0.92733(3) 0.07669(2) 0.0755(4) Uani 0.5 1 d . . P A 2
Co2 Co 0.3333 0.6667 -0.09897(3) 0.0680(5) Uani 0.5 3 d S T P B 1
Ru2 Ru 0.3333 0.6667 -0.09897(3) 0.0680(5) Uani 0.5 3 d S T P B 2
N11A N 0.61981(18) 0.97473(15) 0.11256(12) 0.0828(17) Uani 1 1 d G U . . .
C12A C 0.58870(17) 0.98771(17) 0.10194(11) 0.0819(18) Uani 1 1 d G U . A .
C13A C 0.58336(18) 1.01860(18) 0.12373(15) 0.089(2) Uani 1 1 d G U . A .
H13A H 0.5621 1.0275 0.1165 0.107 Uiso 1 1 calc R U . . .
C14A C 0.6091(2) 1.03649(16) 0.15614(14) 0.098(2) Uani 1 1 d G U . A .
H14A H 0.6055 1.0576 0.1710 0.117 Uiso 1 1 calc R U . . .
C15A C 0.64022(19) 1.02351(18) 0.16676(12) 0.097(2) Uani 1 1 d G U . A .
H15A H 0.6578 1.0357 0.1889 0.117 Uiso 1 1 calc R U . . .
C16A C 0.64556(17) 0.99262(18) 0.14498(14) 0.091(2) Uani 1 1 d G U . A .
H16A H 0.6668 0.9837 0.1522 0.109 Uiso 1 1 calc R U . . .
N21A N 0.54947(17) 0.92626(15) 0.01629(11) 0.0786(16) Uani 1 1 d G U . . .
N22A N 0.57439(15) 0.93802(16) 0.05049(12) 0.0776(16) Uani 1 1 d G U . . .
C23A C 0.56730(19) 0.97078(17) 0.06920(11) 0.0821(18) Uani 1 1 d G U . . .
C24A C 0.5380(2) 0.97927(17) 0.04656(15) 0.0844(19) Uani 1 1 d G U . . .
H24A H 0.5276 0.9998 0.0523 0.101 Uiso 1 1 calc R U . . .
C25A C 0.52699(16) 0.95175(18) 0.01386(13) 0.0838(19) Uani 1 1 d G U . . .
H25A H 0.5079 0.9506 -0.0061 0.101 Uiso 1 1 calc R U . . .
C26A C 0.5442(3) 0.8911(2) -0.00722(19) 0.0737(19) Uani 1 1 d . U . . .
H26A H 0.5725 0.8897 -0.0068 0.088 Uiso 1 1 calc R U . . .
H26B H 0.5396 0.8981 -0.0333 0.088 Uiso 1 1 calc R U . . .
N31A N 0.31545(19) 0.60791(16) -0.13133(13) 0.0942(18) Uani 1 1 d G U . . .
C32A C 0.33629(18) 0.58332(19) -0.12122(12) 0.0880(18) Uani 1 1 d G U . B .
C33A C 0.3276(2) 0.54496(19) -0.14157(16) 0.104(2) Uani 1 1 d G U . B .
H33A H 0.3418 0.5282 -0.1347 0.125 Uiso 1 1 calc R U . . .
C34A C 0.2980(2) 0.53119(18) -0.17203(16) 0.122(3) Uani 1 1 d G U . B .
H34A H 0.2921 0.5050 -0.1859 0.147 Uiso 1 1 calc R U . . .
C35A C 0.2772(2) 0.5558(2) -0.18214(14) 0.126(3) Uani 1 1 d G U . B .
H35A H 0.2570 0.5464 -0.2030 0.151 Uiso 1 1 calc R U . . .
C36A C 0.2859(2) 0.5941(2) -0.16179(15) 0.112(2) Uani 1 1 d G U . B .
H36A H 0.2717 0.6109 -0.1687 0.135 Uiso 1 1 calc R U . . .
N41A N 0.39642(15) 0.64634(13) -0.04098(10) 0.0622(13) Uani 1 1 d G U . . .
N42A N 0.36685(15) 0.63672(15) -0.07213(11) 0.0646(14) Uani 1 1 d G U . . .
C43A C 0.36306(16) 0.59829(16) -0.09108(11) 0.0729(16) Uani 1 1 d G U . . .
C44A C 0.39028(18) 0.58417(15) -0.07164(14) 0.0739(17) Uani 1 1 d G U . . .
H44A H 0.3940 0.5592 -0.0782 0.089 Uiso 1 1 calc R U . . .
C45A C 0.41090(15) 0.61386(17) -0.04068(12) 0.0701(17) Uani 1 1 d G U . . .
H45A H 0.4309 0.6123 -0.0229 0.084 Uiso 1 1 calc R U . . .
C46A C 0.4074(2) 0.6815(2) -0.01563(17) 0.0565(16) Uani 1 1 d . U . . .
H46A H 0.4124 0.6721 0.0095 0.068 Uiso 1 1 calc R U . . .
H46B H 0.3812 0.6865 -0.0135 0.068 Uiso 1 1 calc R U . . .
C51A C 0.50486(12) 0.84475(9) 0.00346(9) 0.0656(17) Uani 1 1 d G U . . .
C52A C 0.47797(14) 0.84210(11) 0.03387(9) 0.0655(18) Uani 1 1 d G U . . .
H52A H 0.4846 0.8687 0.0476 0.079 Uiso 1 1 calc R U . . .
C53A C 0.44131(13) 0.80058(13) 0.04424(8) 0.0618(17) Uani 1 1 d G U . . .
H53A H 0.4229 0.7988 0.0650 0.074 Uiso 1 1 calc R U . . .
C54A C 0.43154(10) 0.76171(11) 0.02420(8) 0.0569(16) Uani 1 1 d G U . . .
H54A H 0.4065 0.7333 0.0313 0.068 Uiso 1 1 calc R U . . .
C55A C 0.45843(9) 0.76436(9) -0.00621(7) 0.0547(15) Uani 1 1 d G U . . .
C56A C 0.49509(9) 0.80588(9) -0.01659(7) 0.0605(16) Uani 1 1 d G U . . .
C61A C 0.52198(11) 0.80852(12) -0.04700(9) 0.0690(18) Uani 1 1 d G U . . .
H61A H 0.5470 0.8369 -0.0541 0.083 Uiso 1 1 calc R U . . .
C62A C 0.51221(13) 0.76965(14) -0.06704(8) 0.0692(18) Uani 1 1 d G U . . .
H62A H 0.5306 0.7715 -0.0878 0.083 Uiso 1 1 calc R U . . .
C63A C 0.47555(14) 0.72813(12) -0.05667(9) 0.0633(17) Uani 1 1 d G U . . .
H63A H 0.4689 0.7016 -0.0704 0.076 Uiso 1 1 calc R U . . .
C64A C 0.44866(12) 0.72549(9) -0.02626(9) 0.0576(15) Uani 1 1 d G U . . .
N11B N 0.62155(18) 0.87713(16) 0.04099(12) 0.0852(17) Uani 1 1 d G U . . .
C12B C 0.58907(16) 0.83277(18) 0.04959(12) 0.0798(18) Uani 1 1 d G U . A .
C13B C 0.58487(17) 0.79735(14) 0.02730(15) 0.088(2) Uani 1 1 d G U . A .
H13B H 0.5627 0.7670 0.0332 0.106 Uiso 1 1 calc R U . . .
C14B C 0.6132(2) 0.80629(18) -0.00359(14) 0.094(2) Uani 1 1 d G U . A .
H14B H 0.6103 0.7821 -0.0188 0.113 Uiso 1 1 calc R U . . .
C15B C 0.64564(18) 0.8507(2) -0.01219(12) 0.102(2) Uani 1 1 d G U . A .
H15B H 0.6650 0.8568 -0.0333 0.123 Uiso 1 1 calc R U . . .
C16B C 0.64983(16) 0.88607(16) 0.01010(14) 0.095(2) Uani 1 1 d G U . A .
H16B H 0.6720 0.9164 0.0042 0.115 Uiso 1 1 calc R U . . .
N21B N 0.54690(16) 0.85209(15) 0.13536(11) 0.0696(14) Uani 1 1 d G U . . .
N22B N 0.57449(14) 0.86639(13) 0.10260(12) 0.0697(15) Uani 1 1 d G U . . .
C23B C 0.56494(17) 0.82724(17) 0.08146(11) 0.0719(17) Uani 1 1 d G U . . .
C24B C 0.53145(18) 0.78875(13) 0.10115(14) 0.0777(19) Uani 1 1 d G U . . .
H24B H 0.5187 0.7581 0.0934 0.093 Uiso 1 1 calc R U . . .
C25B C 0.52030(15) 0.80410(15) 0.13446(12) 0.0743(18) Uani 1 1 d G U . . .
H25B H 0.4988 0.7855 0.1529 0.089 Uiso 1 1 calc R U . . .
C26B C 0.5462(3) 0.8814(3) 0.16284(19) 0.0690(16) Uani 1 1 d . U . . .
H26C H 0.5765 0.9089 0.1640 0.083 Uiso 1 1 calc R U . . .
H26D H 0.5401 0.8662 0.1877 0.083 Uiso 1 1 calc R U . . .
N31B N 0.67572(17) 0.98203(17) 0.04676(14) 0.102(2) Uani 1 1 d G U . . .
C32B C 0.7195(2) 0.9941(2) 0.05770(14) 0.106(2) Uani 1 1 d G U . A .
C33B C 0.75639(16) 1.0302(2) 0.04031(18) 0.123(3) Uani 1 1 d G U . A .
H33B H 0.7863 1.0385 0.0478 0.147 Uiso 1 1 calc R U . . .
C34B C 0.74955(18) 1.0543(2) 0.01199(17) 0.133(3) Uani 1 1 d G U . A .
H34B H 0.7748 1.0790 0.0001 0.159 Uiso 1 1 calc R U . . .
C35B C 0.7058(2) 1.0423(2) 0.00105(16) 0.136(3) Uani 1 1 d G U . A .
H35B H 0.7011 1.0587 -0.0183 0.163 Uiso 1 1 calc R U . . .
C36B C 0.66888(17) 1.0061(2) 0.01843(16) 0.116(3) Uani 1 1 d G U . A .
H36B H 0.6390 0.9979 0.0110 0.140 Uiso 1 1 calc R U . . .
N41B N 0.69301(17) 0.91481(16) 0.13218(13) 0.0857(17) Uani 1 1 d G U . . .
N42B N 0.68176(15) 0.93486(19) 0.10211(14) 0.0896(18) Uani 1 1 d G U . . .
C43B C 0.7228(2) 0.96938(19) 0.08611(14) 0.101(2) Uani 1 1 d G U . . .
C44B C 0.75934(14) 0.9707(2) 0.10629(17) 0.105(2) Uani 1 1 d G U . . .
H44B H 0.7906 0.9906 0.1016 0.126 Uiso 1 1 calc R U . . .
C45B C 0.74096(17) 0.9369(2) 0.13476(15) 0.098(2) Uani 1 1 d G U . . .
H45B H 0.7578 0.9303 0.1524 0.117 Uiso 1 1 calc R U . . .
C46B C 0.6607(3) 0.8820(3) 0.1554(2) 0.081(2) Uani 1 1 d . U . . .
H46C H 0.6343 0.8866 0.1565 0.098 Uiso 1 1 calc R U . . .
H46D H 0.6734 0.8866 0.1812 0.098 Uiso 1 1 calc R U . . .
C51B C 0.51076(13) 0.89576(12) 0.15578(10) 0.0650(15) Uani 1 1 d G U . . .
C52B C 0.48365(15) 0.87873(12) 0.12395(9) 0.0686(17) Uani 1 1 d G U . . .
H52B H 0.4850 0.8563 0.1090 0.082 Uiso 1 1 calc R U . . .
C53B C 0.45460(13) 0.89455(13) 0.11393(8) 0.0686(17) Uani 1 1 d G U . . .
H53B H 0.4361 0.8829 0.0922 0.082 Uiso 1 1 calc R U . . .
C54B C 0.45266(12) 0.92740(13) 0.13574(9) 0.0676(17) Uani 1 1 d G U . . .
H54B H 0.4328 0.9382 0.1289 0.081 Uiso 1 1 calc R U . . .
C55B C 0.47978(9) 0.94443(10) 0.16757(7) 0.0646(15) Uani 1 1 d G U . . .
C56B C 0.50883(9) 0.92861(10) 0.17759(7) 0.0649(15) Uani 1 1 d G U . . .
C61B C 0.53594(12) 0.94564(14) 0.20942(9) 0.0718(18) Uani 1 1 d G U . . .
H61B H 0.5558 0.9348 0.2163 0.086 Uiso 1 1 calc R U . . .
C62B C 0.53401(14) 0.97849(14) 0.23123(9) 0.0792(18) Uani 1 1 d G U . . .
H62B H 0.5525 0.9901 0.2530 0.095 Uiso 1 1 calc R U . . .
C63B C 0.50496(15) 0.99431(13) 0.22121(10) 0.0772(18) Uani 1 1 d G U . . .
H63B H 0.5036 1.0168 0.2361 0.093 Uiso 1 1 calc R U . . .
C64B C 0.47785(14) 0.97728(12) 0.18938(10) 0.0699(18) Uani 1 1 d G U . . .
B1 B 0.5634(5) 0.4888(4) 0.0928(3) 0.082(3) Uani 1 1 d . . . . .
F1 F 0.54854(19) 0.46203(19) 0.06168(15) 0.1175(18) Uani 1 1 d . . . . .
F2 F 0.6090(2) 0.5112(2) 0.09549(15) 0.1198(19) Uani 1 1 d . . . . .
F3 F 0.5463(2) 0.4638(2) 0.12459(16) 0.136(2) Uani 1 1 d . . . . .
F4 F 0.5466(2) 0.5172(2) 0.09062(16) 0.149(2) Uani 1 1 d . . . . .
B11 B 0.1636(5) 0.5002(6) 0.0518(4) 0.105(4) Uani 1 1 d . . . . .
F11 F 0.1485(2) 0.5245(2) 0.03339(15) 0.133(2) Uani 1 1 d . . . . .
F12 F 0.2094(2) 0.5182(2) 0.04512(18) 0.153(2) Uani 1 1 d . . . . .
F13 F 0.1563(2) 0.4974(3) 0.08703(17) 0.160(3) Uani 1 1 d . . . . .
F14 F 0.1408(3) 0.4543(3) 0.0372(2) 0.158(2) Uani 1 1 d . . . . .
N1S N 0.6158(4) 0.0154(4) 0.9244(3) 0.067(3) Uani 0.5 1 d D U P . .
O2S O 0.6134(3) -0.0186(3) 0.9392(2) 0.070(3) Uani 0.5 1 d D U P . .
O3S O 0.6249(3) 0.0260(3) 0.8915(2) 0.065(3) Uani 0.5 1 d D U P . .
C4S C 0.6022(5) 0.0429(4) 0.9464(3) 0.068(4) Uani 0.5 1 d D U P . .
H4S1 H 0.5841 0.0514 0.9306 0.102 Uiso 0.5 1 calc R U P . .
H4S2 H 0.6292 0.0702 0.9553 0.102 Uiso 0.5 1 calc R U P . .
H4S3 H 0.5841 0.0253 0.9680 0.102 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N42B Ru1 N22A 165.2(2) . .
N42B Ru1 N11B 89.9(2) . .
N22A Ru1 N11B 99.89(19) . .
N42B Ru1 N11A 93.5(2) . .
N22A Ru1 N11A 77.2(2) . .
N11B Ru1 N11A 175.7(2) . .
N42B Ru1 N31B 77.0(2) . .
N22A Ru1 N31B 91.0(2) . .
N11B Ru1 N31B 94.8(2) . .
N11A Ru1 N31B 88.5(2) . .
N42B Ru1 N22B 99.7(2) . .
N22A Ru1 N22B 93.38(18) . .
N11B Ru1 N22B 77.01(19) . .
N11A Ru1 N22B 99.84(18) . .
N31B Ru1 N22B 171.2(2) . .
N42A Co2 N42A 101.1(3) . 2_665
N42A Co2 N42A 101.1(3) . 3_565
N42A Co2 N42A 101.1(4) 2_665 3_565
N42A Co2 N31A 168.9(2) . 3_565
N42A Co2 N31A 90.0(4) 2_665 3_565
N42A Co2 N31A 75.9(4) 3_565 3_565
N42A Co2 N31A 90.03(19) . 2_665
N42A Co2 N31A 75.9(3) 2_665 2_665
N42A Co2 N31A 168.9(4) 3_565 2_665
N31A Co2 N31A 93.3(2) 3_565 2_665
N42A Co2 N31A 75.89(19) . .
N42A Co2 N31A 168.9(3) 2_665 .
N42A Co2 N31A 90.0(4) 3_565 .
N31A Co2 N31A 93.3(2) 3_565 .
N31A Co2 N31A 93.3(2) 2_665 .
C12A N11A C16A 120.0 . .
C12A N11A Ru1 115.2(3) . .
C16A N11A Ru1 124.8(3) . .
C23A C12A N11A 115.8(5) . .
C23A C12A C13A 124.0(5) . .
N11A C12A C13A 120.0 . .
C12A C13A C14A 120.0 . .
C12A C13A H13A 120.0 . .
C14A C13A H13A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A H14A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A N11A 120.0 . .
C15A C16A H16A 120.0 . .
N11A C16A H16A 120.0 . .
C26A N21A C25A 127.7(5) . .
C26A N21A N22A 123.8(5) . .
C25A N21A N22A 108.0 . .
C23A N22A N21A 108.0 . .
C23A N22A Ru1 113.1(3) . .
N21A N22A Ru1 138.3(3) . .
C12A C23A N22A 118.3(5) . .
C12A C23A C24A 133.7(5) . .
N22A C23A C24A 108.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
N21A C25A C24A 108.0 . .
N21A C25A H25A 126.0 . .
C24A C25A H25A 126.0 . .
N21A C26A C51A 114.3(5) . .
N21A C26A H26A 108.7 . .
C51A C26A H26A 108.7 . .
N21A C26A H26B 108.7 . .
C51A C26A H26B 108.7 . .
H26A C26A H26B 107.6 . .
C32A N31A C36A 120.0 . .
C32A N31A Co2 116.0(3) . .
C36A N31A Co2 124.0(3) . .
C43A C32A N31A 115.8(4) . .
C43A C32A C33A 124.2(4) . .
N31A C32A C33A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C33A C34A C35A 120.0 . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C36A C35A C34A 120.0 . .
C36A C35A H35A 120.0 . .
C34A C35A H35A 120.0 . .
C35A C36A N31A 120.0 . .
C35A C36A H36A 120.0 . .
N31A C36A H36A 120.0 . .
C46A N41A C45A 128.2(4) . .
C46A N41A N42A 123.8(4) . .
C45A N41A N42A 108.0 . .
C43A N42A N41A 108.0 . .
C43A N42A Co2 114.3(3) . .
N41A N42A Co2 137.4(3) . .
C32A C43A N42A 117.6(4) . .
C32A C43A C44A 134.4(4) . .
N42A C43A C44A 108.0 . .
C43A C44A C45A 108.0 . .
C43A C44A H44A 126.0 . .
C45A C44A H44A 126.0 . .
N41A C45A C44A 108.0 . .
N41A C45A H45A 126.0 . .
C44A C45A H45A 126.0 . .
N41A C46A C64A 114.2(5) . .
N41A C46A H46A 108.7 . .
C64A C46A H46A 108.7 . .
N41A C46A H46B 108.7 . .
C64A C46A H46B 108.7 . .
H46A C46A H46B 107.6 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 118.1(3) . .
C56A C51A C26A 121.9(3) . .
C53A C52A C51A 120.0 . .
C53A C52A H52A 120.0 . .
C51A C52A H52A 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H53A 120.0 . .
C54A C53A H53A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54A 120.0 . .
C53A C54A H54A 120.0 . .
C54A C55A C56A 120.0 . .
C54A C55A C64A 120.0 . .
C56A C55A C64A 120.0 . .
C55A C56A C61A 120.0 . .
C55A C56A C51A 120.0 . .
C61A C56A C51A 120.0 . .
C62A C61A C56A 120.0 . .
C62A C61A H61A 120.0 . .
C56A C61A H61A 120.0 . .
C63A C62A C61A 120.0 . .
C63A C62A H62A 120.0 . .
C61A C62A H62A 120.0 . .
C64A C63A C62A 120.0 . .
C64A C63A H63A 120.0 . .
C62A C63A H63A 120.0 . .
C63A C64A C55A 120.0 . .
C63A C64A C46A 121.2(3) . .
C55A C64A C46A 118.8(3) . .
C12B N11B C16B 120.0 . .
C12B N11B Ru1 115.8(3) . .
C16B N11B Ru1 124.2(3) . .
C23B C12B C13B 124.3(4) . .
C23B C12B N11B 115.6(4) . .
C13B C12B N11B 120.0 . .
C14B C13B C12B 120.0 . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B H14B 120.0 . .
C15B C14B H14B 120.0 . .
C14B C15B C16B 120.0 . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
C26B N21B N22B 124.7(4) . .
C26B N21B C25B 127.3(4) . .
N22B N21B C25B 108.0 . .
N21B N22B C23B 108.0 . .
N21B N22B Ru1 139.0(3) . .
C23B N22B Ru1 113.0(3) . .
C12B C23B C24B 133.7(4) . .
C12B C23B N22B 118.2(4) . .
C24B C23B N22B 108.0 . .
C23B C24B C25B 108.0 . .
C23B C24B H24B 126.0 . .
C25B C24B H24B 126.0 . .
N21B C25B C24B 108.0 . .
N21B C25B H25B 126.0 . .
C24B C25B H25B 126.0 . .
N21B C26B C51B 114.2(5) . .
N21B C26B H26C 108.7 . .
C51B C26B H26C 108.7 . .
N21B C26B H26D 108.7 . .
C51B C26B H26D 108.7 . .
H26C C26B H26D 107.6 . .
C32B N31B C36B 120.0 . .
C32B N31B Ru1 115.4(3) . .
C36B N31B Ru1 124.6(3) . .
C43B C32B C33B 124.2(5) . .
C43B C32B N31B 115.8(5) . .
C33B C32B N31B 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B H33B 120.0 . .
C34B C33B H33B 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B H34B 120.0 . .
C33B C34B H34B 120.0 . .
C34B C35B C36B 120.0 . .
C34B C35B H35B 120.0 . .
C36B C35B H35B 120.0 . .
C35B C36B N31B 120.0 . .
C35B C36B H36B 120.0 . .
N31B C36B H36B 120.0 . .
C46B N41B N42B 122.7(5) . .
C46B N41B C45B 129.1(5) . .
N42B N41B C45B 108.0 . .
C43B N42B N41B 108.0 . .
C43B N42B Ru1 114.4(3) . .
N41B N42B Ru1 137.6(3) . .
C32B C43B N42B 117.4(5) . .
C32B C43B C44B 134.5(5) . .
N42B C43B C44B 108.0 . .
C45B C44B C43B 108.0 . .
C45B C44B H44B 126.0 . .
C43B C44B H44B 126.0 . .
C44B C45B N41B 108.0 . .
C44B C45B H45B 126.0 . .
N41B C45B H45B 126.0 . .
N41B C46B C64B 115.9(7) . 14_455
N41B C46B H46C 108.3 . .
C64B C46B H46C 108.3 14_455 .
N41B C46B H46D 108.3 . .
C64B C46B H46D 108.3 14_455 .
H46C C46B H46D 107.4 . .
C52B C51B C56B 120.0 . .
C52B C51B C26B 117.7(3) . .
C56B C51B C26B 121.9(3) . .
C53B C52B C51B 120.0 . .
C53B C52B H52B 120.0 . .
C51B C52B H52B 120.0 . .
C52B C53B C54B 120.0 . .
C52B C53B H53B 120.0 . .
C54B C53B H53B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B C64B 120.0 . .
C56B C55B C64B 120.0 . .
C61B C56B C55B 120.0 . .
C61B C56B C51B 120.0 . .
C55B C56B C51B 120.0 . .
C56B C61B C62B 120.0 . .
C56B C61B H61B 120.0 . .
C62B C61B H61B 120.0 . .
C63B C62B C61B 120.0 . .
C63B C62B H62B 120.0 . .
C61B C62B H62B 120.0 . .
C64B C63B C62B 120.0 . .
C64B C63B H63B 120.0 . .
C62B C63B H63B 120.0 . .
C63B C64B C55B 120.0 . .
C63B C64B C46B 120.9(3) . 15
C55B C64B C46B 119.1(3) . 15
F2 B1 F4 112.3(10) . .
F2 B1 F3 107.9(10) . .
F4 B1 F3 107.2(8) . .
F2 B1 F1 112.0(8) . .
F4 B1 F1 106.6(10) . .
F3 B1 F1 110.8(10) . .
F13 B11 F11 114.0(11) . .
F13 B11 F12 109.7(12) . .
F11 B11 F12 109.8(11) . .
F13 B11 F14 106.9(12) . .
F11 B11 F14 109.2(12) . .
F12 B11 F14 107.1(10) . .
O3S N1S O2S 125.1(10) . .
O3S N1S C4S 115.9(9) . .
O2S N1S C4S 118.7(9) . .
N1S C4S H4S1 109.5 . .
N1S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
N1S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N42B 2.081(4) .
Ru1 N22A 2.097(4) .
Ru1 N11B 2.106(4) .
Ru1 N11A 2.108(4) .
Ru1 N31B 2.113(4) .
Ru1 N22B 2.116(4) .
Co2 N42A 2.103(3) .
Co2 N42A 2.103(7) 2_665
Co2 N42A 2.103(8) 3_565
Co2 N31A 2.117(4) 3_565
Co2 N31A 2.117(4) 2_665
Co2 N31A 2.117(4) .
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C23A 1.340(5) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A H14A 0.9500 .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
N21A C26A 1.397(8) .
N21A C25A 1.4200 .
N21A N22A 1.4200 .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.523(8) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
C32A C43A 1.332(5) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A H34A 0.9500 .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
N41A C46A 1.392(7) .
N41A C45A 1.4200 .
N41A N42A 1.4200 .
N42A C43A 1.4200 .
C43A C44A 1.4200 .
C44A C45A 1.4200 .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C64A 1.505(7) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A C64A 1.3900 .
C56A C61A 1.3900 .
C61A C62A 1.3900 .
C61A H61A 0.9500 .
C62A C63A 1.3900 .
C62A H62A 0.9500 .
C63A C64A 1.3900 .
C63A H63A 0.9500 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C23B 1.356(5) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B C15B 1.3900 .
C14B H14B 0.9500 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
N21B C26B 1.406(8) .
N21B N22B 1.4200 .
N21B C25B 1.4200 .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C24B C25B 1.4200 .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.533(8) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
C32B C43B 1.354(6) .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B C35B 1.3900 .
C34B H34B 0.9500 .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
N41B C46B 1.383(8) .
N41B N42B 1.4200 .
N41B C45B 1.4200 .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C44B C45B 1.4200 .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B C64B 1.533(10) 14_455
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B C64B 1.3900 .
C56B C61B 1.3900 .
C61B C62B 1.3900 .
C61B H61B 0.9500 .
C62B C63B 1.3900 .
C62B H62B 0.9500 .
C63B C64B 1.3900 .
C63B H63B 0.9500 .
C64B C46B 1.533(9) 15
B1 F2 1.349(12) .
B1 F4 1.351(11) .
B1 F3 1.357(11) .
B1 F1 1.360(12) .
B11 F13 1.269(13) .
B11 F11 1.344(14) .
B11 F12 1.384(14) .
B11 F14 1.452(15) .
N1S O3S 1.216(8) .
N1S O2S 1.236(8) .
N1S C4S 1.462(9) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 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_4
C16A N11A C12A C23A 176.3(5) .
Ru1 N11A C12A C23A -4.2(4) .
C16A N11A C12A C13A 0.0 .
Ru1 N11A C12A C13A 179.6(3) .
C23A C12A C13A C14A -176.0(5) .
N11A C12A C13A C14A 0.0 .
C12A C13A C14A C15A 0.0 .
C13A C14A C15A C16A 0.0 .
C14A C15A C16A N11A 0.0 .
C12A N11A C16A C15A 0.0 .
Ru1 N11A C16A C15A -179.5(3) .
C26A N21A N22A C23A -172.1(6) .
C25A N21A N22A C23A 0.0 .
C26A N21A N22A Ru1 17.8(7) .
C25A N21A N22A Ru1 -170.0(5) .
N11A C12A C23A N22A 6.4(5) .
C13A C12A C23A N22A -177.4(3) .
N11A C12A C23A C24A -171.4(4) .
C13A C12A C23A C24A 4.7(7) .
N21A N22A C23A C12A -178.4(5) .
Ru1 N22A C23A C12A -5.6(5) .
N21A N22A C23A C24A 0.0 .
Ru1 N22A C23A C24A 172.8(3) .
C12A C23A C24A C25A 178.0(6) .
N22A C23A C24A C25A 0.0 .
C26A N21A C25A C24A 171.7(6) .
N22A N21A C25A C24A 0.0 .
C23A C24A C25A N21A 0.0 .
C25A N21A C26A C51A -84.8(7) .
N22A N21A C26A C51A 85.7(7) .
C36A N31A C32A C43A -178.2(5) .
Co2 N31A C32A C43A 3.6(5) .
C36A N31A C32A C33A 0.0 .
Co2 N31A C32A C33A -178.2(4) .
C43A C32A C33A C34A 178.1(6) .
N31A C32A C33A C34A 0.0 .
C32A C33A C34A C35A 0.0 .
C33A C34A C35A C36A 0.0 .
C34A C35A C36A N31A 0.0 .
C32A N31A C36A C35A 0.0 .
Co2 N31A C36A C35A 178.0(4) .
C46A N41A N42A C43A -178.9(5) .
C45A N41A N42A C43A 0.0 .
C46A N41A N42A Co2 7.7(6) .
C45A N41A N42A Co2 -173.4(4) .
N31A C32A C43A N42A 1.2(6) .
C33A C32A C43A N42A -176.9(3) .
N31A C32A C43A C44A -179.5(4) .
C33A C32A C43A C44A 2.3(7) .
N41A N42A C43A C32A 179.4(5) .
Co2 N42A C43A C32A -5.5(5) .
N41A N42A C43A C44A 0.0 .
Co2 N42A C43A C44A 175.1(3) .
C32A C43A C44A C45A -179.3(6) .
N42A C43A C44A C45A 0.0 .
C46A N41A C45A C44A 178.8(6) .
N42A N41A C45A C44A 0.0 .
C43A C44A C45A N41A 0.0 .
C45A N41A C46A C64A 90.7(6) .
N42A N41A C46A C64A -90.6(6) .
N21A C26A C51A C52A 1.9(7) .
N21A C26A C51A C56A -179.1(4) .
C56A C51A C52A C53A 0.0 .
C26A C51A C52A C53A 179.0(4) .
C51A C52A C53A C54A 0.0 .
C52A C53A C54A C55A 0.0 .
C53A C54A C55A C56A 0.0 .
C53A C54A C55A C64A 180.0 .
C54A C55A C56A C61A 180.0 .
C64A C55A C56A C61A 0.0 .
C54A C55A C56A C51A 0.0 .
C64A C55A C56A C51A 180.0 .
C52A C51A C56A C55A 0.0 .
C26A C51A C56A C55A -179.0(5) .
C52A C51A C56A C61A 180.0 .
C26A C51A C56A C61A 1.0(5) .
C55A C56A C61A C62A 0.0 .
C51A C56A C61A C62A 180.0 .
C56A C61A C62A C63A 0.0 .
C61A C62A C63A C64A 0.0 .
C62A C63A C64A C55A 0.0 .
C62A C63A C64A C46A 176.8(4) .
C54A C55A C64A C63A 180.0 .
C56A C55A C64A C63A 0.0 .
C54A C55A C64A C46A 3.1(4) .
C56A C55A C64A C46A -176.9(4) .
N41A C46A C64A C63A -6.8(7) .
N41A C46A C64A C55A 170.0(4) .
C16B N11B C12B C23B 176.3(5) .
Ru1 N11B C12B C23B -4.6(4) .
C16B N11B C12B C13B 0.0 .
Ru1 N11B C12B C13B 179.1(3) .
C23B C12B C13B C14B -175.9(5) .
N11B C12B C13B C14B 0.0 .
C12B C13B C14B C15B 0.0 .
C13B C14B C15B C16B 0.0 .
C14B C15B C16B N11B 0.0 .
C12B N11B C16B C15B 0.0 .
Ru1 N11B C16B C15B -179.0(3) .
C26B N21B N22B C23B -178.6(6) .
C25B N21B N22B C23B 0.0 .
C26B N21B N22B Ru1 0.1(7) .
C25B N21B N22B Ru1 178.8(5) .
C13B C12B C23B C24B 0.4(7) .
N11B C12B C23B C24B -175.7(4) .
C13B C12B C23B N22B 176.6(3) .
N11B C12B C23B N22B 0.5(5) .
N21B N22B C23B C12B -177.1(5) .
Ru1 N22B C23B C12B 3.7(5) .
N21B N22B C23B C24B 0.0 .
Ru1 N22B C23B C24B -179.1(3) .
C12B C23B C24B C25B 176.5(6) .
N22B C23B C24B C25B 0.0 .
C26B N21B C25B C24B 178.6(6) .
N22B N21B C25B C24B 0.0 .
C23B C24B C25B N21B 0.0 .
N22B N21B C26B C51B 91.1(6) .
C25B N21B C26B C51B -87.2(6) .
C36B N31B C32B C43B 178.5(6) .
Ru1 N31B C32B C43B -0.3(6) .
C36B N31B C32B C33B 0.0 .
Ru1 N31B C32B C33B -178.7(4) .
C43B C32B C33B C34B -178.3(7) .
N31B C32B C33B C34B 0.0 .
C32B C33B C34B C35B 0.0 .
C33B C34B C35B C36B 0.0 .
C34B C35B C36B N31B 0.0 .
C32B N31B C36B C35B 0.0 .
Ru1 N31B C36B C35B 178.6(4) .
C46B N41B N42B C43B 175.5(7) .
C45B N41B N42B C43B 0.0 .
C46B N41B N42B Ru1 -4.2(8) .
C45B N41B N42B Ru1 -179.6(6) .
C33B C32B C43B N42B 177.1(4) .
N31B C32B C43B N42B -1.3(7) .
C33B C32B C43B C44B 0.5(9) .
N31B C32B C43B C44B -177.9(5) .
N41B N42B C43B C32B -177.5(6) .
Ru1 N42B C43B C32B 2.3(6) .
N41B N42B C43B C44B 0.0 .
Ru1 N42B C43B C44B 179.7(4) .
C32B C43B C44B C45B 176.8(8) .
N42B C43B C44B C45B 0.0 .
C43B C44B C45B N41B 0.0 .
C46B N41B C45B C44B -175.1(7) .
N42B N41B C45B C44B 0.0 .
N42B N41B C46B C64B 93.6(10) 14_455
C45B N41B C46B C64B -91.9(10) 14_455
N21B C26B C51B C52B 0.3(7) .
N21B C26B C51B C56B -172.4(4) .
C56B C51B C52B C53B 0.0 .
C26B C51B C52B C53B -172.8(4) .
C51B C52B C53B C54B 0.0 .
C52B C53B C54B C55B 0.0 .
C53B C54B C55B C56B 0.0 .
C53B C54B C55B C64B 180.0 .
C54B C55B C56B C61B 180.0 .
C64B C55B C56B C61B 0.0 .
C54B C55B C56B C51B 0.0 .
C64B C55B C56B C51B 180.0 .
C52B C51B C56B C61B 180.0 .
C26B C51B C56B C61B -7.5(4) .
C52B C51B C56B C55B 0.0 .
C26B C51B C56B C55B 172.5(4) .
C55B C56B C61B C62B 0.0 .
C51B C56B C61B C62B 180.0 .
C56B C61B C62B C63B 0.0 .
C61B C62B C63B C64B 0.0 .
C62B C63B C64B C55B 0.0 .
C62B C63B C64B C46B 179.7(5) 15
C54B C55B C64B C63B 180.0 .
C56B C55B C64B C63B 0.0 .
C54B C55B C64B C46B 0.3(5) 15
C56B C55B C64B C46B -179.7(5) 15
