#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:12:51 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705634.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_7705634
loop_
_publ_author_name
'Saha, Anannya'
'Rajput, Amit'
'Gupta, Puneet'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Probing the electronic structure of [Ru(L¹)₂]
 Z  (z = 0, 1+ and 2+) (H₂L¹: a
 tridentate 2-aminophenol derivative) complexes in three ligand redox
 levels.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15355
_journal_page_last               15375
_journal_paper_doi               10.1039/d0dt03074k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C54 H62 N2 O2 Ru S2, 2(B F4), O1.7'
_chemical_formula_sum            'C54 H62 B2 F8 N2 O3.7 Ru S2'
_chemical_formula_weight         1137.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-27 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.946(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1356(3)
_cell_length_b                   21.8710(3)
_cell_length_c                   16.8585(3)
_cell_measurement_reflns_used    23042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.0910
_cell_measurement_theta_min      2.7900
_cell_volume                     5245.92(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00 108.00   1.00    2.00    --   26.08  38.00 120.00  137
  2  ω      1.00  81.00   1.00    2.00    --   26.08 -99.00-150.00   80
  3  ω    -12.00 102.00   1.00    2.00    --   26.08  57.00 -90.00  114
  4  ω    -12.00 102.00   1.00    2.00    --   26.08  57.00  30.00  114
  5  ω    -13.00 115.00   1.00    2.50    --   67.04 -45.00-180.00  128
  6  ω     12.00 116.00   1.00    2.50    --   67.04-111.00 -30.00  104
  7  ω     30.00 144.00   1.00    2.50    --   67.04  61.00-150.00  114
  8  ω    100.00 152.00   1.00    2.50    --   67.04 111.00-150.00   52
  9  ω    100.00 152.00   1.00    2.50    --   67.04 111.00 120.00   52
 10  ω     30.00 144.00   1.00    2.50    --   67.04  61.00 -30.00  114
 11  ω     19.00 158.00   1.00    2.50    --  108.00 -89.00 -90.00  139
 12  ω    101.00 178.00   1.00    2.50    --  108.00 104.00 150.00   77
 13  ω     69.00 178.00   1.00    2.50    --  108.00  54.00  30.00  109
 14  ω     28.00 158.00   1.00    2.50    --  108.00 -43.00   0.00  130
 15  ω     23.00 151.00   1.00    2.50    --  108.00 -77.00-150.00  128
 16  ω     25.00 178.00   1.00    2.50    --  108.00  21.00   0.00  153
 17  ω     28.00 125.00   1.00    2.50    --  108.00-132.00 124.67   97
 18  ω     21.00 113.00   1.00    2.50    --  108.00-104.00  60.00   92
 19  ω     23.00 151.00   1.00    2.50    --  108.00 -77.00  90.00  128
 20  ω     65.00 178.00   1.00    2.50    --  108.00  77.00 109.94  113
 21  ω     31.00 147.00   1.00    2.50    --  108.00 -54.00-150.00  116
 22  ω     21.00 113.00   1.00    2.50    --  108.00-104.00 150.00   92
 23  ω     21.00 113.00   1.00    2.50    --  108.00-104.00  30.00   92
 24  ω     29.00 145.00   1.00    2.50    --  108.00 -65.00  90.00  116
 25  ω     65.00 178.00   1.00    2.50    --  108.00  77.00  71.31  113
 26  ω     69.00 178.00   1.00    2.50    --  108.00  54.00 -60.00  109
 27  ω    101.00 178.00   1.00    2.50    --  108.00 104.00 120.00   77
 28  ω     86.00 178.00   1.00    2.50    --  108.00 138.00  90.00   92
 29  ω     28.00 123.00   1.00    2.50    --  108.00-129.00 -14.59   95
 30  ω     23.00 151.00   1.00    2.50    --  108.00 -77.00  90.00  128
 31  ω    -50.00  64.00   1.00    2.00    --   26.08 -57.00  90.00  114
 32  ω    -17.00 111.00   1.00    2.00    --   26.08  77.00 150.00  128
 33  ω    -50.00  64.00   1.00    2.00    --   26.08 -57.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0546655000
_diffrn_orient_matrix_UB_12      -0.0082740000
_diffrn_orient_matrix_UB_13      -0.0614409000
_diffrn_orient_matrix_UB_21      -0.0848324000
_diffrn_orient_matrix_UB_22      0.0251081000
_diffrn_orient_matrix_UB_23      -0.0725616000
_diffrn_orient_matrix_UB_31      0.0394796000
_diffrn_orient_matrix_UB_32      0.0652392000
_diffrn_orient_matrix_UB_33      0.0202034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49031
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.236
_diffrn_reflns_theta_max         66.236
_diffrn_reflns_theta_min         3.394
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0835
_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)+(0.1404P)²+33.2039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8587
_reflns_number_total             9133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03074k2.cif
_cod_data_source_block           ruox2lt
_cod_depositor_comments
'Adding full bibliography for 7705632--7705637.cif.'
_cod_original_formula_sum        'C54 H62 B2 F8 N2 O3.70 Ru S2'
_cod_database_code               7705634
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ru C H N O S B F Cl'
_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 97.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.38 with sigma of 0.02
 C27-C22
 1.38 with sigma of 0.02
3. Rigid bond restraints
 C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 B2, C22, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F4 \\sim F3 \\sim F1 \\sim F2 \\sim B1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C24 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C22 \\sim C27: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: F9(0.5) F6(0.5) O4(0.7)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C34(H34), C13(H13), C40(H40), C46(H46), C45(H45), C16(H16), C19(H19),
 C50(H50), C43(H43), C18(H18), C51(H51), C17(H17), C44(H44), C54(H54), C52(H52),
  C53(H53), C23(H23), C27(H27), C26(H26), C25(H25), C24(H24)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,
 H39C), C10(H10A,H10B,H10C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C33(H33A,
 H33B,H33C)
;
_olex2_date_sample_data_collection 2019-04-09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.535
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.35001(3) 0.43659(2) 0.70168(2) 0.02184(18) Uani 1 1 d . . . . .
S2 S 0.23880(9) 0.40403(7) 0.57581(8) 0.0252(3) Uani 1 1 d . . . . .
S1 S 0.25918(10) 0.38548(7) 0.76691(9) 0.0323(4) Uani 1 1 d . . . . .
O1 O 0.4096(2) 0.50067(17) 0.6485(2) 0.0213(8) Uani 1 1 d . . . . .
O2 O 0.4671(3) 0.44579(19) 0.8061(2) 0.0274(9) Uani 1 1 d . . . . .
N1 N 0.2981(3) 0.5122(2) 0.7343(3) 0.0234(10) Uani 1 1 d . . . . .
N2 N 0.4301(3) 0.3704(2) 0.6809(3) 0.0258(10) Uani 1 1 d . . . . .
C1 C 0.4136(4) 0.5529(3) 0.6861(3) 0.0210(11) Uani 1 1 d . . . . .
C2 C 0.4736(4) 0.6009(2) 0.6785(3) 0.0218(11) Uani 1 1 d . . . . .
C14 C 0.3529(4) 0.5618(2) 0.7364(4) 0.0223(11) Uani 1 1 d . . . . .
C7 C 0.4767(4) 0.6519(3) 0.7264(4) 0.0241(11) Uani 1 1 d . . . . .
H7 H 0.516637 0.683296 0.723013 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4233(4) 0.6609(3) 0.7814(3) 0.0247(11) Uani 1 1 d . . . . .
C29 C 0.6328(4) 0.4327(3) 0.8495(4) 0.0332(14) Uani 1 1 d . . . . .
C34 C 0.7027(4) 0.4064(3) 0.8276(4) 0.0325(13) Uani 1 1 d . . . . .
H34 H 0.764207 0.412673 0.863147 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6883(4) 0.3691(3) 0.7529(4) 0.0302(13) Uani 1 1 d . . . . .
C41 C 0.5226(4) 0.3792(3) 0.7229(4) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.4720(4) 0.5812(3) 0.5309(4) 0.0294(12) Uani 1 1 d . . . . .
H6A H 0.440696 0.542656 0.527813 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.510099 0.580064 0.495578 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.426123 0.613169 0.512047 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.3604(4) 0.6159(3) 0.7840(3) 0.0247(11) Uani 1 1 d . . . . .
H13 H 0.322947 0.621197 0.817220 0.030 Uiso 1 1 calc R . . . .
C40 C 0.5997(4) 0.3550(3) 0.7040(4) 0.0292(12) Uani 1 1 d . . . . .
H40 H 0.589284 0.329385 0.657718 0.035 Uiso 1 1 calc R . . . .
C47 C 0.2995(4) 0.3365(3) 0.5639(4) 0.0282(12) Uani 1 1 d . . . . .
C3 C 0.5348(4) 0.5936(3) 0.6227(4) 0.0254(12) Uani 1 1 d . . . . .
C9 C 0.4433(4) 0.7167(3) 0.8386(4) 0.0294(12) Uani 1 1 d . . . . .
C42 C 0.3900(4) 0.3247(3) 0.6203(4) 0.0296(12) Uani 1 1 d . . . . .
C15 C 0.2217(4) 0.5094(3) 0.7639(4) 0.0326(14) Uani 1 1 d . . . . .
C28 C 0.5388(4) 0.4214(3) 0.7936(4) 0.0306(13) Uani 1 1 d . . . . .
C49 C 0.1713(4) 0.5007(3) 0.4715(4) 0.0321(13) Uani 1 1 d . . . . .
C11 C 0.4469(5) 0.7747(3) 0.7887(4) 0.0349(14) Uani 1 1 d . . . . .
H11A H 0.493493 0.769811 0.762174 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.463019 0.809066 0.826272 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.386613 0.781458 0.746246 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.2531(4) 0.2939(3) 0.5025(4) 0.0343(14) Uani 1 1 d . . . . .
H46 H 0.193738 0.302461 0.464087 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1959(4) 0.4510(3) 0.7827(4) 0.0349(14) Uani 1 1 d . . . . .
C5 C 0.6045(4) 0.5403(3) 0.6561(4) 0.0297(12) Uani 1 1 d . . . . .
H5A H 0.638125 0.546046 0.715222 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.648104 0.539166 0.626102 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.570445 0.502378 0.647856 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.2961(5) 0.2388(3) 0.4994(5) 0.0411(16) Uani 1 1 d . . . . .
H45 H 0.265688 0.210223 0.458285 0.049 Uiso 1 1 calc R . . . .
C16 C 0.1669(5) 0.5587(3) 0.7690(5) 0.0390(16) Uani 1 1 d . . . . .
H16 H 0.181871 0.597686 0.755358 0.047 Uiso 1 1 calc R . . . .
C36 C 0.7762(4) 0.3500(3) 0.7339(4) 0.0348(14) Uani 1 1 d . . . . .
C48 C 0.2419(4) 0.4504(3) 0.4854(4) 0.0321(13) Uani 1 1 d . . . . .
H48A H 0.304187 0.467478 0.497002 0.039 Uiso 1 1 calc R . . . .
H48B H 0.227033 0.425120 0.435307 0.039 Uiso 1 1 calc R . . . .
C21 C 0.3282(5) 0.3632(3) 0.8757(4) 0.0373(15) Uani 1 1 d . . . . .
H21A H 0.373933 0.394582 0.902415 0.045 Uiso 1 1 calc R . . . .
H21B H 0.287278 0.357520 0.908604 0.045 Uiso 1 1 calc R . . . .
C19 C 0.1176(5) 0.4432(4) 0.8077(5) 0.0496(19) Uani 1 1 d . . . . .
H19 H 0.100933 0.404389 0.820349 0.059 Uiso 1 1 calc R . . . .
C50 C 0.0776(4) 0.4896(4) 0.4247(4) 0.0412(16) Uani 1 1 d . . . . .
H50 H 0.059729 0.451511 0.400049 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5910(5) 0.6515(3) 0.6231(5) 0.0374(15) Uani 1 1 d . . . . .
H4A H 0.548849 0.685511 0.604536 0.056 Uiso 1 1 calc GR . . . .
H4B H 0.626200 0.646367 0.585722 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.633466 0.659172 0.679236 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.3689(6) 0.7265(3) 0.8795(5) 0.0492(19) Uani 1 1 d . . . . .
H12A H 0.307810 0.727162 0.836680 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.380147 0.764734 0.909276 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.371932 0.693816 0.918343 0.074 Uiso 1 1 calc GR . . . .
C43 C 0.4314(5) 0.2677(3) 0.6179(4) 0.0365(14) Uani 1 1 d . . . . .
H43 H 0.490114 0.258350 0.656883 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0650(5) 0.4937(4) 0.8135(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.012986 0.488830 0.830374 0.066 Uiso 1 1 calc R . . . .
C51 C 0.0105(5) 0.5349(4) 0.4143(5) 0.0499(19) Uani 1 1 d . . . . .
H51 H -0.051984 0.526940 0.382841 0.060 Uiso 1 1 calc R . . . .
C17 C 0.0888(5) 0.5502(4) 0.7946(5) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.052917 0.583739 0.798713 0.061 Uiso 1 1 calc R . . . .
C44 C 0.3843(5) 0.2258(3) 0.5570(5) 0.0427(16) Uani 1 1 d . . . . .
H44 H 0.412085 0.188188 0.554631 0.051 Uiso 1 1 calc R . . . .
C31 C 0.6166(5) 0.5379(3) 0.9019(4) 0.0419(16) Uani 1 1 d . . . . .
H31A H 0.651139 0.554981 0.868919 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.626605 0.562304 0.951562 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.550788 0.537415 0.869092 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.1963(6) 0.5579(3) 0.5055(5) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.258630 0.566710 0.536749 0.064 Uiso 1 1 calc R . . . .
C32 C 0.6001(7) 0.4461(4) 0.9855(5) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.533432 0.450446 0.958453 0.082 Uiso 1 1 calc GR . . . .
H32B H 0.619802 0.468034 1.037947 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.615471 0.403580 0.996101 0.082 Uiso 1 1 calc GR . . . .
C39 C 0.8285(6) 0.4066(4) 0.7219(5) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.786171 0.432688 0.680206 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.879413 0.394714 0.703492 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.852905 0.428298 0.774420 0.080 Uiso 1 1 calc GR . . . .
F7 F 0.5555(5) 0.1539(4) 0.6848(5) 0.121(3) Uani 1 1 d . . . . .
C10 C 0.5392(5) 0.7076(3) 0.9073(4) 0.0445(17) Uani 1 1 d . . . . .
H10A H 0.537353 0.671922 0.939935 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.554209 0.742746 0.943482 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.586356 0.702263 0.881544 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.0360(6) 0.5913(4) 0.4502(5) 0.055(2) Uani 1 1 d . . . . .
H52 H -0.009078 0.621302 0.445347 0.066 Uiso 1 1 calc R . . . .
C37 C 0.7516(5) 0.3122(4) 0.6533(5) 0.0497(18) Uani 1 1 d . . . . .
H37A H 0.717243 0.276405 0.658672 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.808276 0.300074 0.644103 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.713668 0.336191 0.606370 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.6506(5) 0.4719(4) 0.9280(4) 0.0422(17) Uani 1 1 d . . . . .
C38 C 0.8385(6) 0.3109(5) 0.8074(5) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.858645 0.334930 0.858032 0.090 Uiso 1 1 calc GR . . . .
H38B H 0.892460 0.296974 0.794849 0.090 Uiso 1 1 calc GR . . . .
H38C H 0.803361 0.276231 0.815190 0.090 Uiso 1 1 calc GR . . . .
C53 C 0.1275(7) 0.6023(4) 0.4928(6) 0.068(3) Uani 1 1 d . . . . .
H53 H 0.145263 0.641284 0.514406 0.082 Uiso 1 1 calc R . . . .
C33 C 0.7569(5) 0.4763(5) 0.9785(5) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.780097 0.436818 1.001017 0.103 Uiso 1 1 calc GR . . . .
H33B H 0.767114 0.504927 1.023869 0.103 Uiso 1 1 calc GR . . . .
H33C H 0.789632 0.489831 0.941869 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.3760(8) 0.3053(5) 0.8703(6) 0.069(2) Uani 1 1 d D U . . .
F5 F 0.6455(8) 0.1212(7) 0.8110(7) 0.195(6) Uani 1 1 d . . . . .
F9 F 0.7128(6) 0.1369(9) 0.7117(7) 0.096(5) Uani 0.5 1 d . . P . .
C23 C 0.3195(10) 0.2519(5) 0.8642(6) 0.090(4) Uani 1 1 d . . . . .
H23 H 0.259414 0.252523 0.867562 0.108 Uiso 1 1 calc R . . . .
C27 C 0.4706(8) 0.3020(5) 0.8688(6) 0.078(3) Uani 1 1 d D U . . .
H27 H 0.508043 0.336821 0.877674 0.094 Uiso 1 1 calc R . . . .
F6 F 0.6584(11) 0.0816(9) 0.6981(15) 0.158(10) Uani 0.5 1 d . . P . .
B2 B 0.6459(11) 0.1380(9) 0.7339(13) 0.121(8) Uani 1 1 d . U . . .
F8 F 0.6658(13) 0.2035(11) 0.7633(15) 0.294(9) Uani 1 1 d . U . . .
C26 C 0.5049(7) 0.2457(6) 0.8538(6) 0.078(3) Uani 1 1 d . U . . .
H26 H 0.563277 0.243829 0.846884 0.093 Uiso 1 1 calc R . . . .
C25 C 0.4565(10) 0.1954(6) 0.8491(9) 0.098(4) Uani 1 1 d D U . . .
H25 H 0.483434 0.158109 0.843680 0.118 Uiso 1 1 calc R . . . .
C24 C 0.3666(10) 0.1963(6) 0.8521(8) 0.096(3) Uani 1 1 d D U . . .
H24 H 0.334246 0.159498 0.846005 0.115 Uiso 1 1 calc R . . . .
B1 B 0.1404(14) 0.2625(11) 0.9649(12) 0.104(5) Uani 1 1 d . U . . .
F1 F 0.1780(16) 0.2177(10) 0.9272(14) 0.295(9) Uani 1 1 d . U . . .
F4 F 0.1100(5) 0.3061(3) 0.9433(5) 0.0819(18) Uani 1 1 d . U . . .
F2 F 0.0833(15) 0.2538(10) 1.0105(13) 0.279(8) Uani 1 1 d . U . . .
F3 F 0.2162(18) 0.3005(11) 1.0111(15) 0.314(9) Uani 1 1 d . U . . .
O3 O 0.5112(5) 0.0911(3) 0.4854(4) 0.0504(15) Uani 1 1 d . . . . .
O4 O 0.5093(8) 0.0628(8) 0.5142(9) 0.124(7) Uani 0.7 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru01 S2 85.61(5) . . ?
O1 Ru01 S2 95.77(11) . . ?
O1 Ru01 S1 164.84(11) . . ?
O1 Ru01 O2 85.80(16) . . ?
O2 Ru01 S2 164.62(12) . . ?
O2 Ru01 S1 96.88(12) . . ?
N1 Ru01 S2 106.02(13) . . ?
N1 Ru01 S1 85.17(14) . . ?
N1 Ru01 O1 79.93(17) . . ?
N1 Ru01 O2 89.33(17) . . ?
N1 Ru01 N2 166.92(19) . . ?
N2 Ru01 S2 84.91(14) . . ?
N2 Ru01 S1 103.14(14) . . ?
N2 Ru01 O1 92.02(17) . . ?
N2 Ru01 O2 79.75(18) . . ?
C47 S2 Ru01 96.7(2) . . ?
C47 S2 C48 101.7(3) . . ?
C48 S2 Ru01 111.8(2) . . ?
C20 S1 Ru01 96.8(2) . . ?
C20 S1 C21 102.4(3) . . ?
C21 S1 Ru01 111.9(2) . . ?
C1 O1 Ru01 110.1(3) . . ?
C28 O2 Ru01 110.5(4) . . ?
C14 N1 Ru01 112.1(3) . . ?
C14 N1 C15 126.3(5) . . ?
C15 N1 Ru01 120.8(4) . . ?
C41 N2 Ru01 112.8(4) . . ?
C41 N2 C42 126.5(5) . . ?
C42 N2 Ru01 120.3(4) . . ?
O1 C1 C2 122.1(5) . . ?
O1 C1 C14 117.9(5) . . ?
C2 C1 C14 120.0(5) . . ?
C1 C2 C3 121.0(5) . . ?
C7 C2 C1 116.3(5) . . ?
C7 C2 C3 122.6(5) . . ?
N1 C14 C1 112.1(5) . . ?
N1 C14 C13 127.9(5) . . ?
C13 C14 C1 119.8(5) . . ?
C2 C7 H7 117.3 . . ?
C2 C7 C8 125.4(5) . . ?
C8 C7 H7 117.3 . . ?
C7 C8 C9 119.1(5) . . ?
C13 C8 C7 117.9(5) . . ?
C13 C8 C9 122.8(5) . . ?
C34 C29 C28 115.9(6) . . ?
C34 C29 C30 123.4(6) . . ?
C28 C29 C30 120.7(6) . . ?
C29 C34 H34 117.5 . . ?
C29 C34 C35 124.9(6) . . ?
C35 C34 H34 117.5 . . ?
C34 C35 C36 116.8(5) . . ?
C40 C35 C34 118.8(5) . . ?
C40 C35 C36 124.4(6) . . ?
N2 C41 C40 128.0(5) . . ?
N2 C41 C28 112.0(5) . . ?
C40 C41 C28 119.9(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
C14 C13 H13 119.9 . . ?
C8 C13 C14 120.1(5) . . ?
C8 C13 H13 119.9 . . ?
C35 C40 C41 120.2(6) . . ?
C35 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C47 S2 119.8(5) . . ?
C46 C47 S2 119.2(5) . . ?
C46 C47 C42 120.7(6) . . ?
C2 C3 C6 109.8(4) . . ?
C2 C3 C5 109.5(5) . . ?
C6 C3 C5 110.1(5) . . ?
C4 C3 C2 111.3(5) . . ?
C4 C3 C6 107.6(5) . . ?
C4 C3 C5 108.4(5) . . ?
C8 C9 C11 110.6(5) . . ?
C8 C9 C12 112.5(5) . . ?
C8 C9 C10 107.9(5) . . ?
C12 C9 C11 107.6(5) . . ?
C12 C9 C10 109.5(6) . . ?
C10 C9 C11 108.7(5) . . ?
C47 C42 N2 116.2(5) . . ?
C47 C42 C43 119.2(6) . . ?
C43 C42 N2 124.4(6) . . ?
C20 C15 N1 116.4(6) . . ?
C16 C15 N1 124.8(6) . . ?
C16 C15 C20 118.6(6) . . ?
O2 C28 C29 121.5(6) . . ?
O2 C28 C41 118.6(5) . . ?
C29 C28 C41 119.9(5) . . ?
C50 C49 C48 119.8(6) . . ?
C54 C49 C48 121.6(6) . . ?
C54 C49 C50 118.5(7) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 H46 120.4 . . ?
C15 C20 S1 119.4(5) . . ?
C19 C20 S1 119.9(6) . . ?
C19 C20 C15 120.6(7) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.5(6) . . ?
C44 C45 H45 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C35 C36 C38 108.8(5) . . ?
C39 C36 C35 109.5(6) . . ?
C39 C36 C37 107.7(6) . . ?
C39 C36 C38 110.9(7) . . ?
C37 C36 C35 111.7(5) . . ?
C37 C36 C38 108.2(6) . . ?
S2 C48 H48A 110.0 . . ?
S2 C48 H48B 110.0 . . ?
C49 C48 S2 108.4(4) . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
S1 C21 H21A 110.4 . . ?
S1 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 S1 106.8(5) . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(7) . . ?
C18 C19 H19 120.3 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(7) . . ?
C51 C50 H50 119.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(6) . . ?
C44 C43 H43 120.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(7) . . ?
C52 C51 H51 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 H17 119.5 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44 119.6 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C49 C54 H54 120.4 . . ?
C49 C54 C53 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.7(8) . . ?
C53 C52 H52 120.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C30 C31 109.7(5) . . ?
C29 C30 C32 111.3(6) . . ?
C29 C30 C33 110.9(6) . . ?
C31 C30 C33 106.4(7) . . ?
C32 C30 C31 109.5(6) . . ?
C32 C30 C33 108.9(7) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C54 C53 H53 118.7 . . ?
C52 C53 C54 122.6(8) . . ?
C52 C53 H53 118.7 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C22 C21 114.2(10) . . ?
C23 C22 C27 122.0(11) . . ?
C27 C22 C21 123.7(8) . . ?
B2 F9 F6 64.3(14) . . ?
C22 C23 H23 123.8 . . ?
C22 C23 C24 112.4(13) . . ?
C24 C23 H23 123.8 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 C22 118.8(9) . . ?
C26 C27 H27 120.6 . . ?
B2 F6 F9 49.5(10) . . ?
F7 B2 F6 102.3(14) . . ?
F7 B2 F8 90.3(15) . . ?
F5 B2 F7 108.4(16) . . ?
F5 B2 F6 102.6(16) . . ?
F5 B2 F8 90.5(19) . . ?
F9 B2 F7 126.3(16) . . ?
F9 B2 F5 125.2(13) . . ?
F9 B2 F6 66(2) . . ?
F9 B2 F8 91.6(14) . . ?
F6 B2 F8 158(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.2(11) . . ?
C25 C26 H26 119.4 . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.6(12) . . ?
C24 C25 H25 119.2 . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.6(12) . . ?
C25 C24 H24 118.2 . . ?
F1 B1 F3 106.5(19) . . ?
F4 B1 F1 132.1(19) . . ?
F4 B1 F2 92.0(18) . . ?
F4 B1 F3 80.7(18) . . ?
F2 B1 F1 127(2) . . ?
F2 B1 F3 108.9(19) . . ?
B1 F4 F2 50.5(10) . . ?
B1 F4 F3 59.0(13) . . ?
F3 F4 F2 83.5(11) . . ?
B1 F2 F4 37.5(12) . . ?
B1 F3 F4 40.3(12) . . ?
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
Ru01 S2 2.3252(13) . ?
Ru01 S1 2.3195(14) . ?
Ru01 O1 2.034(4) . ?
Ru01 O2 2.038(4) . ?
Ru01 N1 1.987(5) . ?
Ru01 N2 1.995(5) . ?
S2 C47 1.788(6) . ?
S2 C48 1.844(6) . ?
S1 C20 1.792(7) . ?
S1 C21 1.840(6) . ?
O1 C1 1.297(7) . ?
O2 C28 1.290(7) . ?
N1 C14 1.359(7) . ?
N1 C15 1.409(7) . ?
N2 C41 1.350(8) . ?
N2 C42 1.410(8) . ?
C1 C2 1.422(8) . ?
C1 C14 1.461(8) . ?
C2 C7 1.368(8) . ?
C2 C3 1.537(7) . ?
C14 C13 1.412(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.437(8) . ?
C8 C13 1.381(8) . ?
C8 C9 1.520(8) . ?
C29 C34 1.361(9) . ?
C29 C28 1.435(9) . ?
C29 C30 1.521(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.453(9) . ?
C35 C40 1.349(9) . ?
C35 C36 1.529(8) . ?
C41 C40 1.413(8) . ?
C41 C28 1.460(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C3 1.539(8) . ?
C13 H13 0.9300 . ?
C40 H40 0.9300 . ?
C47 C42 1.399(9) . ?
C47 C46 1.391(8) . ?
C3 C5 1.545(8) . ?
C3 C4 1.525(8) . ?
C9 C11 1.534(9) . ?
C9 C12 1.522(9) . ?
C9 C10 1.530(9) . ?
C42 C43 1.401(9) . ?
C15 C20 1.403(10) . ?
C15 C16 1.381(10) . ?
C49 C48 1.495(9) . ?
C49 C50 1.389(9) . ?
C49 C54 1.375(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.378(10) . ?
C20 C19 1.398(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.387(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(9) . ?
C36 C39 1.521(11) . ?
C36 C37 1.524(10) . ?
C36 C38 1.536(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.476(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.385(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.381(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.355(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.370(13) . ?
C17 H17 0.9300 . ?
C44 H44 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.545(10) . ?
C54 H54 0.9300 . ?
C54 C53 1.386(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C30 1.533(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
F7 B2 1.380(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.347(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C30 C33 1.546(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C53 H53 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 C23 1.432(14) . ?
C22 C27 1.443(13) . ?
F5 B2 1.35(2) . ?
F9 F6 1.44(2) . ?
F9 B2 1.19(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.458(18) . ?
C27 H27 0.9300 . ?
C27 C26 1.392(16) . ?
F6 B2 1.41(3) . ?
B2 F8 1.51(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.310(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(14) . ?
C24 H24 0.9300 . ?
B1 F1 1.39(3) . ?
B1 F4 1.07(2) . ?
B1 F2 1.35(2) . ?
B1 F3 1.41(3) . ?
F4 F2 1.75(2) . ?
F4 F3 1.63(2) . ?
O3 O4 0.792(12) . ?
