#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:12:51 +0100 (jue 07 de ene de 2021) $
#$Revision: 260736 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/56/7705633.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_7705633
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, F6 P, C H Cl2, O'
_chemical_formula_sum            'C55 H63 Cl2 F6 N2 O3 P Ru S2'
_chemical_formula_weight         1181.13
_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             2019-04-19
_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                 109.838(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4686(3)
_cell_length_b                   21.8136(3)
_cell_length_c                   17.1423(3)
_cell_measurement_reflns_used    21837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.1790
_cell_measurement_theta_min      3.3880
_cell_volume                     5440.99(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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    1.50    --   26.33  38.00 120.00  137
  2  ω     57.00 121.00   1.00    1.50    --   26.33 178.00  30.00   64
  3  ω     57.00 121.00   1.00    1.50    --   26.33 178.00 -60.00   64
  4  ω    -12.00 102.00   1.00    1.50    --   26.33  57.00 -30.00  114
  5  ω    100.00 153.00   1.00    3.00    --   67.17 111.00-150.00   53
  6  ω     57.00 150.00   1.00    3.00    --   67.17 178.00  90.00   93
  7  ω     24.00 152.00   1.00    3.00    --   67.17  77.00 -60.00  128
  8  ω     -4.00 109.00   1.00    3.00    --   67.17 -94.00  30.00  113
  9  ω    100.00 153.00   1.00    3.00    --   67.17 111.00 -30.00   53
 10  ω    100.00 153.00   1.00    3.00    --   67.17 111.00   0.00   53
 11  ω     86.00 178.00   1.00    6.00    --  108.00 138.00 120.00   92
 12  ω     28.00 158.00   1.00    6.00    --  108.00 -43.00-150.00  130
 13  ω     25.00 178.00   1.00    6.00    --  108.00 -32.00 -30.00  153
 14  ω     22.00 153.00   1.00    6.00    --  108.00 -80.00-170.77  131
 15  ω    101.00 178.00   1.00    6.00    --  108.00 104.00 150.00   77
 16  ω     69.00 178.00   1.00    6.00    --  108.00  54.00-120.00  109
 17  ω     19.00 158.00   1.00    6.00    --  108.00 -89.00   0.00  139
 18  ω     28.00 158.00   1.00    6.00    --  108.00 -43.00  90.00  130
 19  ω     21.00 113.00   1.00    6.00    --  108.00-104.00 -30.00   92
 20  ω     71.00 178.00   1.00    6.00    --  108.00  65.00 -90.00  107
 21  ω    101.00 147.00   1.00    6.00    --  108.00 104.00-150.00   46
 22  ω     86.00 112.00   1.00    6.00    --  108.00 138.00 -30.00   26
 23  ω     76.00 101.00   1.00    6.00    --  108.00  73.00  23.51   25
 24  ω    105.00 144.00   1.00    6.00    --  108.00 104.00 -60.00   39
 25  ω     73.00 107.00   1.00    6.00    --  108.00-104.00 120.00   34
 26  ω    123.00 149.00   1.00    6.00    --  108.00  43.00-180.00   26
 27  ω     60.00 113.00   1.00    6.00    --  108.00  43.00-180.00   53
 28  ω     22.00  53.00   1.00    6.00    --  108.00-104.00 120.00   31
 29  ω     91.00 117.00   1.00    6.00    --  108.00  65.00-180.00   26
 30  ω    123.00 149.00   1.00    6.00    --  108.00 -21.00 -60.00   26
 31  ω     48.00 116.00   1.00    6.00    --  108.00-120.00 -60.12   68
 32  ω     86.00 120.00   1.00    6.00    --  108.00-127.00-126.16   34
 33  ω     97.00 123.00   1.00    6.00    --  108.00  65.00  60.00   26
;
_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      0.0541132000
_diffrn_orient_matrix_UB_12      0.0421990000
_diffrn_orient_matrix_UB_13      0.0721301000
_diffrn_orient_matrix_UB_21      0.0403129000
_diffrn_orient_matrix_UB_22      0.0344091000
_diffrn_orient_matrix_UB_23      -0.0582934000
_diffrn_orient_matrix_UB_31      -0.0815672000
_diffrn_orient_matrix_UB_32      0.0449663000
_diffrn_orient_matrix_UB_33      -0.0230616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37248
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.292
_diffrn_reflns_theta_max         66.292
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63439
_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            purple
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0658
_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)+(0.1175P)²+20.3714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8884
_reflns_number_total             9481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03074k2.cif
_cod_data_source_block           ruox1rep_lt
_cod_depositor_comments
'Adding full bibliography for 7705632--7705637.cif.'
_cod_database_code               7705633
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ru C H N O S 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 97.60
_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
 C55-Cl01
 1.32 with sigma of 0.02
 C55-Cl1
 1.35 with sigma of 0.02
 Cl1-C55
 1.57 with sigma of 0.02
3. Rigid bond restraints
 Cl2, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl01: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl01 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl01) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: F7(0.6) F6(0.6) H55A(0.5) H55B(0.5) Cl01(0.3) Cl2(0.5) F5(0.4)
 F8(0.4) O4(0.5) Cl3(0.5) Cl1(0.7) O3(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C55(H55A,H55B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C43(H43), C34(H34), C13(H13), C7(H7), C24(H24), C46(H46), C23(H23),
 C19(H19), C44(H44), C27(H27), C17(H17), C18(H18), C16(H16), C25(H25), C45(H45),
  C50(H50), C26(H26), C54(H54), C53(H53), C51(H51), C52(H52)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C32(H32A,H32B,
 H32C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C39(H39A,H39B,H39C), C5(H5A,H5B,H5C),
 C31(H31A,H31B,H31C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C)
;
_olex2_date_sample_data_collection 2019-04-14
_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.731
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 0.35310(2) 0.43191(2) 0.69736(2) 0.02420(15) Uani 1 1 d . . . . .
S2 S 0.26402(8) 0.37850(5) 0.75972(7) 0.0275(3) Uani 1 1 d . . . . .
S1 S 0.24284(8) 0.40208(5) 0.57302(7) 0.0296(3) Uani 1 1 d . . . . .
P1 P 0.49182(18) 0.21220(9) 0.82429(13) 0.0722(6) Uani 1 1 d . . . . .
O1 O 0.4650(2) 0.43664(14) 0.8013(2) 0.0270(7) Uani 1 1 d . . . . .
O2 O 0.4121(2) 0.49782(14) 0.6488(2) 0.0275(7) Uani 1 1 d . . . . .
N2 N 0.3006(3) 0.50607(18) 0.7312(2) 0.0263(8) Uani 1 1 d . . . . .
N1 N 0.4321(3) 0.36889(17) 0.6710(2) 0.0280(8) Uani 1 1 d . . . . .
C41 C 0.3542(3) 0.5566(2) 0.7361(3) 0.0248(9) Uani 1 1 d . . . . .
C29 C 0.4726(3) 0.5989(2) 0.6824(3) 0.0262(9) Uani 1 1 d . . . . .
C1 C 0.5372(3) 0.4149(2) 0.7878(3) 0.0276(9) Uani 1 1 d . . . . .
C40 C 0.3589(3) 0.6102(2) 0.7833(3) 0.0263(9) Uani 1 1 d . . . . .
H40 H 0.320418 0.614632 0.814473 0.032 Uiso 1 1 calc R . . . .
F7 F 0.5085(5) 0.2403(2) 0.9125(3) 0.0521(15) Uani 0.6 1 d . . P A 1
C35 C 0.4200(3) 0.6560(2) 0.7837(3) 0.0275(9) Uani 1 1 d . . . . .
C42 C 0.2234(3) 0.5020(2) 0.7558(3) 0.0281(9) Uani 1 1 d . . . . .
C14 C 0.5223(3) 0.37837(19) 0.7140(3) 0.0271(9) Uani 1 1 d . . . . .
C28 C 0.4147(3) 0.5494(2) 0.6877(3) 0.0247(9) Uani 1 1 d . . . . .
C43 C 0.1675(3) 0.5516(3) 0.7601(3) 0.0341(10) Uani 1 1 d . . . . .
H43 H 0.182087 0.591173 0.748477 0.041 Uiso 1 1 calc R . . . .
C36 C 0.4366(4) 0.7114(2) 0.8410(3) 0.0327(10) Uani 1 1 d . . . . .
F6 F 0.4283(4) 0.2686(2) 0.7811(3) 0.0487(14) Uani 0.6 1 d . . P A .
C34 C 0.4741(3) 0.6492(2) 0.7311(3) 0.0282(9) Uani 1 1 d . . . . .
H34 H 0.513253 0.681225 0.729698 0.034 Uiso 1 1 calc R . . . .
F1 F 0.4055(4) 0.1767(2) 0.8312(4) 0.1014(17) Uani 1 1 d . . . . .
C8 C 0.6859(3) 0.3719(2) 0.7444(3) 0.0320(10) Uani 1 1 d . . . . .
C2 C 0.6274(3) 0.4249(2) 0.8444(3) 0.0295(10) Uani 1 1 d . . . . .
C47 C 0.1964(3) 0.4423(2) 0.7703(3) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.1715(4) 0.5024(2) 0.4780(3) 0.0335(11) Uani 1 1 d . . . . .
C15 C 0.3948(3) 0.3262(2) 0.6070(3) 0.0313(10) Uani 1 1 d . . . . .
C48 C 0.3293(3) 0.3621(2) 0.8698(3) 0.0317(10) Uani 1 1 d . . . . .
H48A H 0.383388 0.337992 0.873988 0.038 Uiso 1 1 calc R . . . .
H48B H 0.349370 0.400238 0.899649 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5997(3) 0.3586(2) 0.6934(3) 0.0305(10) Uani 1 1 d . . . . .
H13 H 0.591009 0.336670 0.644795 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4518(4) 0.7701(2) 0.7985(3) 0.0380(12) Uani 1 1 d . . . . .
H37A H 0.506395 0.766029 0.784308 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.458421 0.804198 0.835541 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.399948 0.776936 0.749104 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.3035(4) 0.3370(2) 0.5549(3) 0.0322(10) Uani 1 1 d . . . . .
C55 C 0.6492(4) 0.1346(2) 0.7311(4) 0.0414(12) Uani 1 1 d D U . . .
H55A H 0.593521 0.145593 0.741772 0.050 Uiso 0.5 1 calc R . P B 2
H55B H 0.694284 0.122500 0.783653 0.050 Uiso 0.5 1 calc R . P B 2
C7 C 0.6981(3) 0.4036(2) 0.8205(3) 0.0316(10) Uani 1 1 d . . . . .
H7 H 0.757838 0.410227 0.856133 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2417(4) 0.4527(3) 0.4863(3) 0.0354(11) Uani 1 1 d . . . . .
H21A H 0.302008 0.470659 0.497119 0.042 Uiso 1 1 calc R . . . .
H21B H 0.226013 0.429264 0.435287 0.042 Uiso 1 1 calc R . . . .
C24 C 0.0161(4) 0.5395(3) 0.4224(4) 0.0446(13) Uani 1 1 d . . . . .
H24 H -0.044547 0.533643 0.388583 0.054 Uiso 1 1 calc R . . . .
C3 C 0.6422(4) 0.4604(2) 0.9251(3) 0.0345(11) Uani 1 1 d . . . . .
F2 F 0.5543(5) 0.1545(3) 0.8658(4) 0.1080(19) Uani 1 1 d . . . . .
C33 C 0.4718(4) 0.5817(3) 0.5369(3) 0.0388(12) Uani 1 1 d . . . . .
H33A H 0.438651 0.543995 0.533519 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.509898 0.578839 0.502992 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.429100 0.614861 0.517729 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.5323(4) 0.5934(2) 0.6274(3) 0.0314(10) Uani 1 1 d . . . . .
C38 C 0.3555(4) 0.7231(2) 0.8714(4) 0.0425(13) Uani 1 1 d . . . . .
H38A H 0.300168 0.727893 0.824570 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.366671 0.759707 0.904415 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.348814 0.688959 0.904302 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.1173(4) 0.4331(2) 0.7898(4) 0.0380(12) Uani 1 1 d . . . . .
H46 H 0.099308 0.393608 0.798085 0.046 Uiso 1 1 calc R . . . .
C49 C 0.2693(4) 0.3275(3) 0.9073(3) 0.0389(12) Uani 1 1 d . . . . .
C23 C 0.0810(4) 0.4941(3) 0.4282(3) 0.0398(12) Uani 1 1 d . . . . .
H23 H 0.063389 0.457849 0.398329 0.048 Uiso 1 1 calc R . . . .
C19 C 0.2578(4) 0.2955(3) 0.4928(4) 0.0408(12) Uani 1 1 d . . . . .
H19 H 0.197917 0.303225 0.458222 0.049 Uiso 1 1 calc R . . . .
F3 F 0.4712(5) 0.1812(2) 0.7352(3) 0.112(2) Uani 1 1 d . . . . .
C32 C 0.6013(4) 0.5407(2) 0.6582(3) 0.0346(11) Uani 1 1 d . . . . .
H32A H 0.637272 0.547256 0.715377 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.641047 0.539157 0.625722 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.568619 0.502575 0.652702 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.0900(4) 0.5408(3) 0.7818(4) 0.0421(13) Uani 1 1 d . . . . .
H44 H 0.053844 0.573800 0.786367 0.050 Uiso 1 1 calc R . . . .
C27 C 0.1962(4) 0.5570(3) 0.5212(4) 0.0412(12) Uani 1 1 d . . . . .
H27 H 0.257016 0.563479 0.554433 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3915(4) 0.2307(2) 0.5360(4) 0.0453(13) Uani 1 1 d . . . . .
H17 H 0.420345 0.194517 0.529955 0.054 Uiso 1 1 calc R . . . .
C18 C 0.3028(5) 0.2425(3) 0.4834(4) 0.0475(14) Uani 1 1 d . . . . .
H18 H 0.273371 0.214824 0.441635 0.057 Uiso 1 1 calc R . . . .
C6 C 0.5908(4) 0.4282(3) 0.9763(4) 0.0467(14) Uani 1 1 d . . . . .
H6A H 0.526088 0.428169 0.945644 0.070 Uiso 1 1 calc GR . . . .
H6B H 0.602046 0.449701 1.027688 0.070 Uiso 1 1 calc GR . . . .
H6C H 0.612258 0.386777 0.987494 0.070 Uiso 1 1 calc GR . . . .
C4 C 0.6077(4) 0.5263(2) 0.9056(3) 0.0393(12) Uani 1 1 d . . . . .
H4A H 0.644554 0.547301 0.878906 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.612204 0.547053 0.956230 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.544807 0.525839 0.869547 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.4376(4) 0.2718(2) 0.5972(3) 0.0366(11) Uani 1 1 d . . . . .
H16 H 0.497176 0.263279 0.631889 0.044 Uiso 1 1 calc R . . . .
C39 C 0.5234(4) 0.6986(3) 0.9159(4) 0.0485(14) Uani 1 1 d . . . . .
H39A H 0.513670 0.662984 0.944831 0.073 Uiso 1 1 calc GR . . . .
H39B H 0.536409 0.733229 0.952562 0.073 Uiso 1 1 calc GR . . . .
H39C H 0.574358 0.691453 0.897103 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.7721(4) 0.3565(3) 0.7234(3) 0.0428(13) Uani 1 1 d . . . . .
C5 C 0.7446(4) 0.4626(3) 0.9787(4) 0.0473(14) Uani 1 1 d . . . . .
H5A H 0.766962 0.421674 0.993194 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.751906 0.485657 1.028218 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.778726 0.481938 0.947985 0.071 Uiso 1 1 calc GR . . . .
F4 F 0.5784(5) 0.2457(3) 0.8142(5) 0.121(2) Uani 1 1 d . . . . .
C25 C 0.0411(4) 0.5933(3) 0.4665(4) 0.0464(13) Uani 1 1 d . . . . .
H25 H -0.002664 0.623304 0.463239 0.056 Uiso 1 1 calc R . . . .
C45 C 0.0657(4) 0.4827(3) 0.7967(4) 0.0452(13) Uani 1 1 d . . . . .
H45 H 0.013860 0.476796 0.811592 0.054 Uiso 1 1 calc R . . . .
Cl01 Cl 0.6525(4) 0.0620(3) 0.7465(5) 0.0723(16) Uani 0.3 1 d D U P C 1
C31 C 0.5858(4) 0.6525(2) 0.6289(4) 0.0441(13) Uani 1 1 d . . . . .
H31A H 0.543517 0.686002 0.610115 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.621513 0.648283 0.593055 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.625957 0.660471 0.684463 0.066 Uiso 1 1 calc GR . . . .
C50 C 0.2240(5) 0.3575(3) 0.9526(4) 0.0576(16) Uani 1 1 d . . . . .
H50 H 0.234772 0.399037 0.963857 0.069 Uiso 1 1 calc R . . . .
C26 C 0.1309(5) 0.6023(3) 0.5153(4) 0.0490(14) Uani 1 1 d . . . . .
H26 H 0.148284 0.638757 0.544587 0.059 Uiso 1 1 calc R . . . .
C54 C 0.2562(4) 0.2651(3) 0.8941(4) 0.0483(14) Uani 1 1 d . . . . .
H54 H 0.287618 0.244018 0.864868 0.058 Uiso 1 1 calc R . . . .
C11 C 0.8370(6) 0.3179(4) 0.7924(4) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.845898 0.337231 0.844842 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.895098 0.314332 0.783948 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.811112 0.277898 0.791869 0.118 Uiso 1 1 calc GR . . . .
C53 C 0.1965(5) 0.2344(3) 0.9241(4) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.188597 0.192360 0.915520 0.076 Uiso 1 1 calc R . . . .
C12 C 0.7498(4) 0.3228(4) 0.6417(4) 0.0581(17) Uani 1 1 d . . . . .
H12A H 0.717808 0.285515 0.643942 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.805673 0.313415 0.631599 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.711612 0.348231 0.597699 0.087 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.7309(6) 0.1424(5) 0.6746(5) 0.145(3) Uani 0.5 1 d . U P C 1
C10 C 0.8200(5) 0.4165(4) 0.7159(5) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.779688 0.440718 0.671733 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.875172 0.407527 0.704211 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.835298 0.438813 0.767052 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.1623(6) 0.3267(4) 0.9821(6) 0.081(3) Uani 1 1 d . . . . .
H51 H 0.131115 0.347688 1.011580 0.097 Uiso 1 1 calc R . . . .
C52 C 0.1481(6) 0.2646(4) 0.9668(5) 0.073(2) Uani 1 1 d . . . . .
H52 H 0.106356 0.243508 0.985151 0.088 Uiso 1 1 calc R . . . .
F5 F 0.5461(6) 0.2728(5) 0.8866(5) 0.055(3) Uani 0.4 1 d . . P A 2
F8 F 0.3833(5) 0.2204(3) 0.7672(4) 0.0291(14) Uani 0.4 1 d . . P A .
O4 O -0.0336(4) 0.4226(4) 0.9539(4) 0.0270(15) Uani 0.5 1 d . . P D 3
Cl3 Cl 0.6816(6) 0.1864(5) 0.7038(8) 0.219(7) Uani 0.5 1 d . . P C 2
Cl1 Cl 0.6280(14) 0.0783(7) 0.6736(11) 0.396(9) Uani 0.7 1 d D U P C .
O3 O -0.0096(8) 0.4551(4) 0.9902(10) 0.072(3) Uani 0.5 1 d . . P E 4
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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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
S2 Ru01 S1 85.20(4) . . ?
O1 Ru01 S2 94.85(10) . . ?
O1 Ru01 S1 164.61(9) . . ?
O1 Ru01 O2 87.43(13) . . ?
O2 Ru01 S2 164.69(9) . . ?
O2 Ru01 S1 96.58(10) . . ?
N2 Ru01 S2 84.77(11) . . ?
N2 Ru01 S1 104.53(11) . . ?
N2 Ru01 O1 90.79(14) . . ?
N2 Ru01 O2 80.06(14) . . ?
N2 Ru01 N1 166.82(16) . . ?
N1 Ru01 S2 105.29(11) . . ?
N1 Ru01 S1 85.09(12) . . ?
N1 Ru01 O1 80.04(15) . . ?
N1 Ru01 O2 90.01(14) . . ?
C47 S2 Ru01 96.64(17) . . ?
C47 S2 C48 100.5(2) . . ?
C48 S2 Ru01 111.26(16) . . ?
C20 S1 Ru01 96.69(17) . . ?
C20 S1 C21 101.4(2) . . ?
C21 S1 Ru01 111.97(18) . . ?
F7 P1 F6 91.1(3) . . ?
F7 P1 F1 89.2(4) . . ?
F7 P1 F2 90.1(3) . . ?
F7 P1 F3 177.1(4) . . ?
F7 P1 F4 93.2(4) . . ?
F7 P1 F8 109.4(4) . . ?
F6 P1 F2 178.6(4) . . ?
F6 P1 F3 89.5(3) . . ?
F6 P1 F5 77.8(4) . . ?
F6 P1 F8 45.0(3) . . ?
F1 P1 F6 90.5(3) . . ?
F1 P1 F2 88.8(3) . . ?
F1 P1 F3 88.0(4) . . ?
F1 P1 F4 177.5(4) . . ?
F1 P1 F5 125.0(4) . . ?
F1 P1 F8 51.7(3) . . ?
F2 P1 F3 89.3(3) . . ?
F2 P1 F5 103.5(4) . . ?
F2 P1 F8 133.9(4) . . ?
F3 P1 F5 144.2(5) . . ?
F3 P1 F8 69.2(4) . . ?
F4 P1 F6 90.3(3) . . ?
F4 P1 F2 90.3(4) . . ?
F4 P1 F3 89.6(4) . . ?
F4 P1 F5 57.5(4) . . ?
F4 P1 F8 128.0(4) . . ?
F8 P1 F5 118.0(4) . . ?
C1 O1 Ru01 110.8(3) . . ?
C28 O2 Ru01 110.1(3) . . ?
C41 N2 Ru01 112.1(3) . . ?
C41 N2 C42 126.6(4) . . ?
C42 N2 Ru01 120.8(3) . . ?
C14 N1 Ru01 111.7(3) . . ?
C14 N1 C15 126.9(4) . . ?
C15 N1 Ru01 121.0(3) . . ?
N2 C41 C40 128.2(4) . . ?
N2 C41 C28 111.9(4) . . ?
C40 C41 C28 119.8(4) . . ?
C28 C29 C30 120.2(4) . . ?
C34 C29 C28 116.6(4) . . ?
C34 C29 C30 123.1(4) . . ?
O1 C1 C14 117.6(4) . . ?
O1 C1 C2 121.7(4) . . ?
C2 C1 C14 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C35 C40 C41 120.5(4) . . ?
C35 C40 H40 119.7 . . ?
C40 C35 C36 123.0(4) . . ?
C40 C35 C34 118.1(4) . . ?
C34 C35 C36 118.8(4) . . ?
N2 C42 C43 124.8(4) . . ?
N2 C42 C47 116.4(4) . . ?
C43 C42 C47 118.6(4) . . ?
N1 C14 C1 112.9(4) . . ?
N1 C14 C13 128.0(4) . . ?
C13 C14 C1 119.1(4) . . ?
O2 C28 C41 118.1(4) . . ?
O2 C28 C29 122.2(4) . . ?
C29 C28 C41 119.7(4) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C35 C36 C37 112.1(4) . . ?
C35 C36 C38 111.8(4) . . ?
C35 C36 C39 107.7(4) . . ?
C37 C36 C38 107.3(4) . . ?
C37 C36 C39 108.6(5) . . ?
C38 C36 C39 109.3(5) . . ?
F8 F6 P1 69.6(4) . . ?
C29 C34 C35 124.9(4) . . ?
C29 C34 H34 117.6 . . ?
C35 C34 H34 117.6 . . ?
F8 F1 P1 66.3(4) . . ?
C13 C8 C7 119.2(4) . . ?
C13 C8 C9 123.1(5) . . ?
C7 C8 C9 117.7(5) . . ?
C1 C2 C3 120.3(4) . . ?
C7 C2 C1 116.3(5) . . ?
C7 C2 C3 123.4(5) . . ?
C42 C47 S2 118.7(4) . . ?
C46 C47 S2 120.4(4) . . ?
C46 C47 C42 120.8(4) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 C27 118.8(5) . . ?
C27 C22 C21 120.6(5) . . ?
N1 C15 C20 116.2(4) . . ?
C16 C15 N1 124.9(5) . . ?
C16 C15 C20 118.6(5) . . ?
S2 C48 H48A 109.8 . . ?
S2 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 S2 109.4(3) . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C14 C13 H13 120.0 . . ?
C8 C13 C14 120.0(5) . . ?
C8 C13 H13 120.0 . . ?
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 . . ?
C15 C20 S1 119.6(4) . . ?
C19 C20 S1 119.2(4) . . ?
C19 C20 C15 121.0(5) . . ?
H55A C55 H55B 107.2 . . ?
Cl01 C55 Cl2 100.9(5) . . ?
Cl3 C55 H55A 108.0 . . ?
Cl3 C55 H55B 108.0 . . ?
Cl3 C55 Cl1 117.3(11) . . ?
Cl1 C55 H55A 108.0 . . ?
Cl1 C55 H55B 108.0 . . ?
Cl1 C55 Cl01 46.0(8) . . ?
Cl1 C55 Cl2 76.8(8) . . ?
C8 C7 H7 117.8 . . ?
C2 C7 C8 124.3(5) . . ?
C2 C7 H7 117.8 . . ?
S1 C21 H21A 110.0 . . ?
S1 C21 H21B 110.0 . . ?
C22 C21 S1 108.4(3) . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.5(5) . . ?
C2 C3 C6 109.7(4) . . ?
C2 C3 C5 111.3(4) . . ?
C4 C3 C2 110.1(4) . . ?
C4 C3 C6 110.1(5) . . ?
C4 C3 C5 108.2(5) . . ?
C5 C3 C6 107.5(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
C29 C30 C33 110.2(4) . . ?
C29 C30 C32 109.9(4) . . ?
C32 C30 C33 109.7(4) . . ?
C31 C30 C29 111.1(4) . . ?
C31 C30 C33 107.3(4) . . ?
C31 C30 C32 108.5(4) . . ?
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 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.5(5) . . ?
C45 C46 H46 120.3 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 C54 119.0(6) . . ?
C54 C49 C48 120.2(5) . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 H19 120.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 H44 119.3 . . ?
C22 C27 H27 119.7 . . ?
C22 C27 C26 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
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 . . ?
C11 C9 C8 109.6(5) . . ?
C11 C9 C10 109.1(6) . . ?
C12 C9 C8 112.3(5) . . ?
C12 C9 C11 109.6(6) . . ?
C12 C9 C10 107.6(5) . . ?
C10 C9 C8 108.5(5) . . ?
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 . . ?
P1 F4 F5 65.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.7 . . ?
Cl1 Cl01 C55 64.2(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(7) . . ?
C51 C50 H50 119.4 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(7) . . ?
C53 C54 H54 120.0 . . ?
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 . . ?
C54 C53 H53 119.3 . . ?
C54 C53 C52 121.3(7) . . ?
C52 C53 H53 119.3 . . ?
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 . . ?
C55 Cl2 Cl1 45.1(4) . . ?
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 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
F4 F5 P1 56.7(4) . . ?
F6 F8 P1 65.4(4) . . ?
F6 F8 F1 116.9(6) . . ?
F1 F8 P1 62.0(4) . . ?
C55 Cl1 Cl2 58.1(6) . . ?
Cl01 Cl1 C55 69.8(8) . . ?
Cl01 Cl1 Cl2 102.2(11) . . ?
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 2.3236(11) . ?
Ru01 S1 2.3256(12) . ?
Ru01 O1 2.022(3) . ?
Ru01 O2 2.026(3) . ?
Ru01 N2 1.983(4) . ?
Ru01 N1 1.991(4) . ?
S2 C47 1.786(5) . ?
S2 C48 1.848(5) . ?
S1 C20 1.786(5) . ?
S1 C21 1.847(5) . ?
P1 F7 1.570(6) . ?
P1 F6 1.593(5) . ?
P1 F1 1.582(6) . ?
P1 F2 1.600(5) . ?
P1 F3 1.600(6) . ?
P1 F4 1.585(6) . ?
P1 F5 1.728(9) . ?
P1 F8 1.641(7) . ?
O1 C1 1.303(6) . ?
O2 C28 1.302(6) . ?
N2 C41 1.364(6) . ?
N2 C42 1.399(6) . ?
N1 C14 1.355(6) . ?
N1 C15 1.404(6) . ?
C41 C40 1.411(6) . ?
C41 C28 1.454(6) . ?
C29 C28 1.424(6) . ?
C29 C34 1.374(7) . ?
C29 C30 1.533(6) . ?
C1 C14 1.446(7) . ?
C1 C2 1.421(7) . ?
C40 H40 0.9300 . ?
C40 C35 1.373(7) . ?
C35 C36 1.524(6) . ?
C35 C34 1.432(6) . ?
C42 C43 1.403(7) . ?
C42 C47 1.415(7) . ?
C14 C13 1.425(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(7) . ?
C36 C37 1.530(7) . ?
C36 C38 1.535(7) . ?
C36 C39 1.535(8) . ?
F6 F8 1.238(9) . ?
C34 H34 0.9300 . ?
F1 F8 1.406(8) . ?
C8 C13 1.355(7) . ?
C8 C7 1.432(7) . ?
C8 C9 1.532(7) . ?
C2 C7 1.371(7) . ?
C2 C3 1.534(7) . ?
C47 C46 1.388(7) . ?
C22 C21 1.508(7) . ?
C22 C23 1.383(8) . ?
C22 C27 1.386(8) . ?
C15 C20 1.412(7) . ?
C15 C16 1.396(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.500(7) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 C19 1.393(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 Cl01 1.603(8) . ?
C55 Cl2 1.842(11) . ?
C55 Cl3 1.380(9) . ?
C55 Cl1 1.537(12) . ?
C7 H7 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.390(8) . ?
C24 C25 1.377(9) . ?
C3 C6 1.539(7) . ?
C3 C4 1.530(7) . ?
C3 C5 1.538(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C30 1.537(7) . ?
C30 C32 1.535(7) . ?
C30 C31 1.529(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.373(8) . ?
C49 C50 1.375(9) . ?
C49 C54 1.384(8) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.386(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.371(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.391(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(9) . ?
C17 C16 1.381(8) . ?
C18 H18 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C16 H16 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C9 C11 1.519(8) . ?
C9 C12 1.514(9) . ?
C9 C10 1.530(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
F4 F5 1.600(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(9) . ?
C45 H45 0.9300 . ?
Cl01 Cl1 1.229(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C50 H50 0.9300 . ?
C50 C51 1.394(10) . ?
C26 H26 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.375(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.380(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Cl2 Cl1 2.113(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.382(13) . ?
C52 H52 0.9300 . ?
