# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czw170413-1
_database_code_depnum_ccdc_archive 'CCDC 2306672'
loop_
_audit_author_name
_audit_author_address
'chu zhenwei'
;xiada university
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C52 H41 Cl3 P2 Ru), 2(C H2 Cl2)'
_chemical_formula_sum            'C106 H86 Cl10 P4 Ru2'
_chemical_formula_weight         2040.26
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6810(5)
_cell_length_b                   14.1788(5)
_cell_length_c                   24.3179(9)
_cell_angle_alpha                88.907(3)
_cell_angle_beta                 81.825(3)
_cell_angle_gamma                88.596(3)
_cell_volume                     4667.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0370
_cell_measurement_theta_min      3.2300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49410
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.895
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -35.00   1.00   15.00    --  -22.85-178.00 -60.00   60
  2  ω    -44.00 -18.00   1.00   15.00    --  -22.85 -57.00-150.00   26
  3  ω    -50.00 -21.00   1.00   15.00    --  -22.85  67.00 152.48   29
  4  ω    -28.00  48.00   1.00   15.00    --  -22.85  38.00  90.00   76
  5  ω    -94.00  10.00   1.00   15.00    --  -22.85 -77.00 -60.00  104
  6  ω    -87.00  -2.00   1.00   15.00    --  -22.85 -57.00-180.00   85
  7  ω    -29.00  50.00   1.00   15.00    --  -22.85  38.00-180.00   79
  8  ω     43.00  69.00   1.00   15.00    --   24.10 -99.00   0.00   26
  9  ω     72.00 105.00   1.00   15.00    --   24.10-178.00-150.00   33
 10  ω     42.00  67.00   1.00   15.00    --   24.10 -99.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0271535000
_diffrn_orient_matrix_UB_12      0.0014485000
_diffrn_orient_matrix_UB_13      0.0227284000
_diffrn_orient_matrix_UB_21      -0.0091457000
_diffrn_orient_matrix_UB_22      0.0493686000
_diffrn_orient_matrix_UB_23      0.0019171000
_diffrn_orient_matrix_UB_31      -0.0438615000
_diffrn_orient_matrix_UB_32      -0.0080808000
_diffrn_orient_matrix_UB_33      0.0186624000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17951
_reflns_number_total             23461
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         23461
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0154P)²+29.4107P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim C5 \\sim C1J \\sim C1L \\sim C0 \\sim C1O \\sim C1 \\sim C1N \\sim C4
\\sim C1M \\sim C9 \\sim C1K: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C15 \\sim C19 \\sim C13 \\sim C16 \\sim C12 \\sim C8 \\sim C14 \\sim C0AA:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1O) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1P) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C1BA)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2BA) = Uanis(C1G)
Uanis(C6) = Uanis(C1P)
Uanis(C01W) = Uanis(C021) = Uanis(C02J) = Uanis(C01D) = Uanis(C00P) =
Uanis(C013)
3. Others
 Fixed Sof: C0(0.5) C1(0.5) H1(0.5) H00T(0.5) H00A(0.5) C15(0.5) H15(0.5)
 C19(0.5) H19(0.5) H1BB(0.5) H1BA(0.5) C12(0.5) H12(0.5) C8(0.5) H8(0.5)
 H026(0.5) H02A(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C02I(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5) C9(0.5) H9(0.5) C02Y(0.5) H02Y(0.5)
 C10(0.5) H10(0.5) C034(0.5) H034(0.5) C035(0.5) H035(0.5) C036(0.5) H036(0.5)
 C037(0.5) H037(0.5) C038(0.5) H038(0.5) C039(0.5) H039(0.5) C03D(0.5)
 H03D(0.5) C03H(0.5) H03H(0.5) C11(0.5) H11(0.5) C13(0.5) H13(0.5) C14(0.5)
 H14(0.5) C16(0.5) H16(0.5) C0AA(0.5) H0AA(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C1A(0.5) H1A(0.5) C2BA(0.5) C3AA(0.5) H3AA(0.5) C1B(0.5) H1B(0.5)
 C7AA(0.5) H7AA(0.5) C1C(0.5) H1C(0.5) C2AA(0.5) H2AA(0.5) C5AA(0.5) H5AA(0.5)
 C1D(0.5) H1D(0.5) C4AA(0.5) H4AA(0.5) C6AA(0.5) H6AA(0.5) C1E(0.5) H1E(0.5)
 C6BA(0.5) H6BA(0.5) C1AA(0.5) H1AA(0.5) C3BA(0.5) H3BA(0.5) C9AA(0.5)
 H9AA(0.5) C0BA(0.5) H0BA(0.5) C5BA(0.5) H5BA(0.5) C1F(0.5) H1F(0.5) C4BA(0.5)
 H4BA(0.5) C8AA(0.5) H8AA(0.5) C7BA(0.5) H7BA(0.5) C1G(0.5) C8BA(0.5) C1H(0.5)
 C1I(0.5) C1J(0.5) H1J(0.5) C1K(0.5) H1K(0.5) C1L(0.5) H1L(0.5) C1M(0.5)
 H1M(0.5) C1N(0.5) H1N(0.5) C1O(0.5) C1P(0.5) H1PA(0.5) H1PB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C00K(H00B,H00C), C2(H2A,H2B), C02K(H02C,H02H), C02U(H02I,H02K), C1P(H1PA,H1PB)
4.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C1(H1), C00T(H00T), C00T(H00A), C00V(H00V),
 C00W(H00W), C010(H010), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C15(H15), C19(H19), C1BA(H1BB), C1BA(H1BA), C12(H12), C8(H8),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C026(H02A),
 C027(H027), C029(H029), C02A(H02B), C3(H3), C02D(H02D), C02E(H02E), C02F(H02F),
  C02G(H02G), C4(H4), C02J(H02J), C02L(H02L), C02M(H02M), C5(H5), C02S(H02S),
 C9(H9), C02Y(H02Y), C10(H10), C034(H034), C035(H035), C036(H036), C037(H037),
 C038(H038), C039(H039), C03D(H03D), C03H(H03H), C11(H11), C13(H13), C14(H14),
 C16(H16), C0AA(H0AA), C17(H17), C18(H18), C1A(H1A), C3AA(H3AA), C1B(H1B),
 C7AA(H7AA), C1C(H1C), C2AA(H2AA), C5AA(H5AA), C1D(H1D), C4AA(H4AA), C6AA(H6AA),
  C1E(H1E), C6BA(H6BA), C1AA(H1AA), C3BA(H3BA), C9AA(H9AA), C0BA(H0BA),
 C5BA(H5BA), C1F(H1F), C4BA(H4BA), C8AA(H8AA), C7BA(H7BA), C1J(H1J), C1K(H1K),
 C1L(H1L), C1M(H1M), C1N(H1N)
4.c Fitted hexagon refined as free rotating group:
 C01V(C15,C19,C1BA,C12,C8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51956(3) 0.82883(3) 0.13195(2) 0.01992(10) Uani 1 1 d . . . . .
Ru02 Ru 0.14848(3) 0.67396(3) 0.64643(2) 0.02152(11) Uani 1 1 d . . . . .
Cl03 Cl 0.56781(11) 0.97688(10) 0.07730(6) 0.0284(3) Uani 1 1 d . . . . .
Cl04 Cl 0.39774(10) 0.80351(10) 0.07407(6) 0.0243(3) Uani 1 1 d . . . . .
Cl05 Cl 0.05991(11) 0.70096(11) 0.57194(6) 0.0306(3) Uani 1 1 d . . . . .
Cl06 Cl 0.04283(11) 0.53095(11) 0.66686(7) 0.0328(3) Uani 1 1 d . . . . .
Cl07 Cl 0.63714(11) 0.83343(11) 0.19548(7) 0.0300(3) Uani 1 1 d . . . . .
Cl08 Cl 0.24427(11) 0.66267(12) 0.72082(6) 0.0313(3) Uani 1 1 d . . . . .
P09 P 0.02901(11) 0.76164(11) 0.70919(7) 0.0242(3) Uani 1 1 d . . . . .
P0A P 0.41361(11) 0.92902(11) 0.19451(6) 0.0239(3) Uani 1 1 d . . . . .
P0B P 0.64385(11) 0.74703(11) 0.06937(7) 0.0243(3) Uani 1 1 d . . . . .
P0C P 0.26393(12) 0.56625(13) 0.59347(7) 0.0303(4) Uani 1 1 d . . . . .
Cl0D Cl 0.22063(16) 0.87105(18) 0.99008(10) 0.0642(6) Uani 1 1 d . . . . .
Cl0E Cl -0.0695(2) 0.7394(2) 0.20844(13) 0.0887(9) Uani 1 1 d . . . . .
Cl0F Cl 0.2129(4) 0.7588(2) 0.89372(14) 0.1283(16) Uani 1 1 d . . . . .
Cl0G Cl 0.0951(3) 0.6949(4) 0.26455(18) 0.1418(17) Uani 1 1 d . . . . .
C00H C 0.6119(4) 0.7215(4) 0.0009(3) 0.0279(13) Uani 1 1 d . . . . .
C00I C 0.0141(5) 0.6237(5) 0.7951(3) 0.0334(14) Uani 1 1 d . . . . .
H00I H 0.0690 0.5943 0.7751 0.040 Uiso 1 1 calc R U . . .
C00J C 0.2580(4) 0.6678(4) 0.0797(3) 0.0274(13) Uani 1 1 d . . . . .
C00K C 0.4981(5) 0.6601(5) 0.2154(3) 0.0301(14) Uani 1 1 d . . . . .
H00B H 0.4969 0.6984 0.2481 0.036 Uiso 1 1 calc R U . . .
H00C H 0.5642 0.6338 0.2056 0.036 Uiso 1 1 calc R U . . .
C00L C 0.3808(4) 0.6704(4) 0.1506(3) 0.0251(12) Uani 1 1 d . . . . .
C00M C 0.5768(5) 0.7954(5) -0.0301(3) 0.0293(13) Uani 1 1 d . . . . .
H00M H 0.5663 0.8548 -0.0146 0.035 Uiso 1 1 calc R U . . .
C00N C 0.3556(5) 0.5901(4) 0.1887(3) 0.0287(13) Uani 1 1 d . . . . .
C0 C 0.384(4) 0.868(2) 0.263(2) 0.031(4) Uani 0.5 1 d . U P A 2
C00P C 0.0801(5) 0.8693(5) 0.7316(4) 0.0482(8) Uani 1 1 d . . . . .
C1 C 0.321(3) 0.791(2) 0.2693(16) 0.035(4) Uani 0.5 1 d . U P A 2
H1 H 0.2839 0.7763 0.2415 0.041 Uiso 0.5 1 calc R U P A 2
C00R C -0.0250(4) 0.7063(4) 0.7748(2) 0.0262(12) Uani 1 1 d . . . . .
C00S C 0.4677(4) 0.7181(4) 0.1679(2) 0.0211(11) Uani 1 1 d . . . . .
C00T C 0.2743(5) 0.4305(5) 0.6785(3) 0.0359(15) Uani 1 1 d . . . . .
H00T H 0.2297 0.4685 0.7012 0.043 Uiso 0.5 1 calc R U P B 1
H00A H 0.2589 0.4816 0.7018 0.043 Uiso 0.5 1 calc R U P B 2
C00U C 0.3415(4) 0.7020(4) 0.1066(2) 0.0234(12) Uani 1 1 d . . . . .
C00V C 0.6277(5) 0.6327(5) -0.0240(3) 0.0372(16) Uani 1 1 d . . . . .
H00V H 0.6523 0.5827 -0.0044 0.045 Uiso 1 1 calc R U . . .
C00W C 0.2023(5) 0.9438(5) 0.2017(3) 0.0340(15) Uani 1 1 d . . . . .
H00W H 0.1974 0.9160 0.2369 0.041 Uiso 1 1 calc R U . . .
C00X C 0.6734(5) 0.6331(5) 0.0992(3) 0.0305(14) Uani 1 1 d . . . . .
C00Y C -0.0830(4) 0.7993(4) 0.6800(3) 0.0272(13) Uani 1 1 d . . . . .
C00Z C 0.2946(4) 0.9589(4) 0.1710(3) 0.0291(13) Uani 1 1 d . . . . .
C010 C 0.5577(5) 1.0638(5) 0.2074(3) 0.0312(14) Uani 1 1 d . . . . .
H010 H 0.6045 1.0174 0.1950 0.037 Uiso 1 1 calc R U . . .
C011 C 0.4573(4) 1.0464(4) 0.2102(2) 0.0270(13) Uani 1 1 d . . . . .
C012 C 0.7647(4) 0.7999(5) 0.0506(3) 0.0301(14) Uani 1 1 d . . . . .
C013 C 0.1085(5) 0.8736(5) 0.7844(4) 0.0482(8) Uani 1 1 d . . . . .
H013 H 0.0953 0.8236 0.8095 0.058 Uiso 1 1 calc R U . . .
C014 C 0.4235(5) 0.5821(4) 0.2263(3) 0.0312(14) Uani 1 1 d . . . . .
C015 C -0.1181(5) 0.8915(5) 0.6779(4) 0.0452(19) Uani 1 1 d . . . . .
H015 H -0.0853 0.9393 0.6929 0.054 Uiso 1 1 calc R U . . .
C016 C 0.2997(5) 1.0021(5) 0.1189(3) 0.0322(14) Uani 1 1 d . . . . .
H016 H 0.3610 1.0120 0.0979 0.039 Uiso 1 1 calc R U . . .
C017 C 0.2763(5) 0.5278(5) 0.1923(3) 0.0369(16) Uani 1 1 d . . . . .
H017 H 0.2308 0.5327 0.1673 0.044 Uiso 1 1 calc R U . . .
C018 C 0.7946(5) 0.8771(5) 0.0768(3) 0.0396(17) Uani 1 1 d . . . . .
H018 H 0.7518 0.9053 0.1053 0.048 Uiso 1 1 calc R U . . .
C019 C 0.2272(5) 0.5341(5) 0.5270(3) 0.0326(14) Uani 1 1 d . . . . .
C01A C -0.2175(5) 0.7493(6) 0.6341(3) 0.0425(18) Uani 1 1 d . . . . .
H01A H -0.2506 0.7017 0.6191 0.051 Uiso 1 1 calc R U . . .
C01B C -0.1351(4) 0.7281(5) 0.6585(3) 0.0327(14) Uani 1 1 d . . . . .
H01B H -0.1135 0.6657 0.6608 0.039 Uiso 1 1 calc R U . . .
C01C C 0.6080(6) 0.5585(5) 0.1018(3) 0.0393(16) Uani 1 1 d . . . . .
H01C H 0.5518 0.5644 0.0845 0.047 Uiso 1 1 calc R U . . .
C01D C 0.1027(5) 0.9437(5) 0.6943(4) 0.0482(8) Uani 1 1 d . . . . .
H01D H 0.0870 0.9406 0.6585 0.058 Uiso 1 1 calc R U . . .
C01E C 0.2780(5) 0.6153(5) 0.0315(3) 0.0373(16) Uani 1 1 d . . . . .
H01E H 0.3429 0.6018 0.0162 0.045 Uiso 1 1 calc R U . . .
C01F C 0.2158(5) 0.7832(5) 0.6183(3) 0.0313(14) Uani 1 1 d . . . . .
C01G C 0.1187(6) 0.8008(5) 0.5407(3) 0.0431(18) Uani 1 1 d . . . . .
C01H C 0.2672(6) 0.4590(5) 0.2339(3) 0.049(2) Uani 1 1 d . . . . .
H01H H 0.2157 0.4168 0.2368 0.058 Uiso 1 1 calc R U . . .
C01I C -0.2514(6) 0.8426(7) 0.6318(3) 0.052(2) Uani 1 1 d . . . . .
H01I H -0.3075 0.8569 0.6154 0.062 Uiso 1 1 calc R U . . .
C01J C 0.3350(7) 0.4532(5) 0.2712(3) 0.049(2) Uani 1 1 d . . . . .
H01J H 0.3272 0.4073 0.2993 0.059 Uiso 1 1 calc R U . . .
C01K C -0.1078(5) 0.7486(5) 0.8053(3) 0.0328(14) Uani 1 1 d . . . . .
H01K H -0.1348 0.8038 0.7919 0.039 Uiso 1 1 calc R U . . .
C01L C 0.3886(5) 1.1161(5) 0.2277(3) 0.0375(16) Uani 1 1 d . . . . .
H01L H 0.3216 1.1048 0.2289 0.045 Uiso 1 1 calc R U . . .
C01N C 0.7547(5) 0.6241(5) 0.1280(3) 0.0397(16) Uani 1 1 d . . . . .
H01N H 0.7989 0.6731 0.1273 0.048 Uiso 1 1 calc R U . . .
C01O C 0.5172(6) 1.2212(5) 0.2418(3) 0.0433(18) Uani 1 1 d . . . . .
H01O H 0.5375 1.2793 0.2527 0.052 Uiso 1 1 calc R U . . .
C01P C -0.2027(6) 0.9133(6) 0.6533(4) 0.053(2) Uani 1 1 d . . . . .
H01P H -0.2256 0.9754 0.6517 0.064 Uiso 1 1 calc R U . . .
C01Q C -0.0290(6) 0.5851(5) 0.8452(3) 0.0440(18) Uani 1 1 d . . . . .
H01Q H -0.0018 0.5302 0.8589 0.053 Uiso 1 1 calc R U . . .
C01R C 0.8311(5) 0.7590(6) 0.0084(3) 0.0408(17) Uani 1 1 d . . . . .
H01R H 0.8124 0.7063 -0.0095 0.049 Uiso 1 1 calc R U . . .
C01S C 0.6072(6) 0.6190(5) -0.0769(3) 0.0453(18) Uani 1 1 d . . . . .
H01S H 0.6163 0.5596 -0.0926 0.054 Uiso 1 1 calc R U . . .
C01T C 0.5872(5) 1.1510(5) 0.2234(3) 0.0382(16) Uani 1 1 d . . . . .
H01T H 0.6541 1.1628 0.2218 0.046 Uiso 1 1 calc R U . . .
C01U C 0.5574(5) 0.7817(5) -0.0833(3) 0.0358(15) Uani 1 1 d . . . . .
H01U H 0.5339 0.8319 -0.1032 0.043 Uiso 1 1 calc R U . . .
C01V C 0.0817(7) 0.8280(5) 0.4888(3) 0.053(2) Uani 1 1 d G . . . .
C15 C -0.0194(6) 0.8320(9) 0.4868(4) 0.084(5) Uani 0.5 1 d G U P C 2
H15 H -0.0636 0.8202 0.5188 0.101 Uiso 0.5 1 calc R U P C 2
C19 C -0.0543(6) 0.8538(10) 0.4370(5) 0.099(5) Uani 0.5 1 d G U P C 2
H19 H -0.1220 0.8565 0.4357 0.119 Uiso 0.5 1 calc R U P C 2
C1BA C 0.0118(9) 0.8714(8) 0.3892(4) 0.109(4) Uani 1 1 d G U . C .
H1BB H -0.0116 0.8859 0.3559 0.130 Uiso 0.5 1 calc R U P D 2
H1BA H -0.0250 0.8854 0.3606 0.130 Uiso 0.5 1 calc R U P D 1
C12 C 0.1128(8) 0.8673(9) 0.3912(3) 0.083(5) Uani 0.5 1 d G U P C 2
H12 H 0.1570 0.8791 0.3592 0.100 Uiso 0.5 1 calc R U P C 2
C8 C 0.1478(5) 0.8456(8) 0.4410(4) 0.070(4) Uani 0.5 1 d G U P C 2
H8 H 0.2154 0.8429 0.4423 0.084 Uiso 0.5 1 calc R U P C 2
C01W C 0.1566(5) 0.9523(5) 0.7999(4) 0.0482(8) Uani 1 1 d . . . . .
H01W H 0.1758 0.9544 0.8350 0.058 Uiso 1 1 calc R U . . .
C01X C 0.8881(5) 0.9134(6) 0.0612(4) 0.054(2) Uani 1 1 d . . . . .
H01X H 0.9069 0.9664 0.0787 0.065 Uiso 1 1 calc R U . . .
C01Y C 0.2149(5) 1.0306(5) 0.0977(3) 0.0376(16) Uani 1 1 d . . . . .
H01Y H 0.2192 1.0604 0.0631 0.045 Uiso 1 1 calc R U . . .
C01Z C 0.5724(5) 0.6950(5) -0.1073(3) 0.0408(17) Uani 1 1 d . . . . .
H01Z H 0.5596 0.6865 -0.1434 0.049 Uiso 1 1 calc R U . . .
C020 C 0.6266(7) 0.4756(5) 0.1302(3) 0.0481(19) Uani 1 1 d . . . . .
H020 H 0.5841 0.4254 0.1301 0.058 Uiso 1 1 calc R U . . .
C021 C 0.1493(5) 1.0237(5) 0.7108(4) 0.0482(8) Uani 1 1 d . . . . .
H021 H 0.1621 1.0743 0.6861 0.058 Uiso 1 1 calc R U . . .
C022 C 0.4188(6) 1.2040(5) 0.2437(3) 0.0440(18) Uani 1 1 d . . . . .
H022 H 0.3719 1.2506 0.2555 0.053 Uiso 1 1 calc R U . . .
C023 C -0.1502(5) 0.7096(6) 0.8549(3) 0.0449(19) Uani 1 1 d . . . . .
H023 H -0.2052 0.7388 0.8749 0.054 Uiso 1 1 calc R U . . .
C024 C 0.4147(6) 0.5138(5) 0.2681(3) 0.0407(17) Uani 1 1 d . . . . .
H024 H 0.4601 0.5085 0.2931 0.049 Uiso 1 1 calc R U . . .
C025 C 0.2004(7) 0.5833(5) 0.0064(3) 0.051(2) Uani 1 1 d . . . . .
H025 H 0.2136 0.5474 -0.0255 0.061 Uiso 1 1 calc R U . . .
C026 C 0.2987(6) 0.3439(6) 0.7002(3) 0.048(2) Uani 1 1 d . . . . .
H026 H 0.2663 0.3179 0.7329 0.058 Uiso 0.5 1 calc R U P E 1
H02A H 0.3148 0.3412 0.7361 0.058 Uiso 0.5 1 calc R U P E 2
C027 C 0.7062(8) 0.4663(6) 0.1585(3) 0.062(3) Uani 1 1 d . . . . .
H027 H 0.7182 0.4109 0.1778 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2876(16) 0.8435(16) 0.6363(12) 0.035(5) Uani 0.5 1 d . U P F 2
H2A H 0.3502 0.8096 0.6353 0.042 Uiso 0.5 1 calc R U P F 2
H2B H 0.2658 0.8629 0.6742 0.042 Uiso 0.5 1 calc R U P F 2
C029 C 0.9239(5) 0.7950(7) -0.0074(4) 0.054(2) Uani 1 1 d . . . . .
H029 H 0.9664 0.7678 -0.0364 0.064 Uiso 1 1 calc R U . . .
C02A C 0.1171(5) 0.9707(6) 0.1794(4) 0.047(2) Uani 1 1 d . . . . .
H02B H 0.0555 0.9587 0.1995 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4361(16) 0.8898(14) 0.3039(9) 0.044(4) Uani 0.5 1 d . U P A 2
H3 H 0.4798 0.9394 0.2989 0.052 Uiso 0.5 1 calc R U P A 2
C02C C 0.1919(7) 0.8336(6) 0.5661(3) 0.054(2) Uani 1 1 d . . . . .
C02D C 0.1042(6) 0.6042(6) 0.0282(4) 0.050(2) Uani 1 1 d . . . . .
H02D H 0.0527 0.5827 0.0109 0.060 Uiso 1 1 calc R U . . .
C02E C 0.1232(5) 1.0142(6) 0.1288(4) 0.048(2) Uani 1 1 d . . . . .
H02E H 0.0658 1.0331 0.1148 0.058 Uiso 1 1 calc R U . . .
C02F C 0.1606(5) 0.6905(6) 0.1020(3) 0.0447(18) Uani 1 1 d . . . . .
H02F H 0.1469 0.7269 0.1337 0.054 Uiso 1 1 calc R U . . .
C02G C -0.1111(6) 0.6266(6) 0.8753(3) 0.0466(19) Uani 1 1 d . . . . .
H02G H -0.1401 0.5997 0.9086 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3139(17) 0.7356(15) 0.3176(9) 0.049(4) Uani 0.5 1 d . U P A 2
H4 H 0.2747 0.6826 0.3214 0.059 Uiso 0.5 1 calc R U P A 2
C02I C 0.3109(11) 0.4678(10) 0.6244(7) 0.027(3) Uani 0.5 1 d . . P G 1
C02J C 0.1758(5) 1.0275(5) 0.7627(4) 0.0482(8) Uani 1 1 d . . . . .
H02J H 0.2068 1.0805 0.7733 0.058 Uiso 1 1 calc R U . . .
C02K C 0.2897(7) 0.8190(7) 0.9306(4) 0.068(3) Uani 1 1 d . . . . .
H02C H 0.3232 0.8677 0.9070 0.082 Uiso 1 1 calc R U . . .
H02H H 0.3394 0.7758 0.9420 0.082 Uiso 1 1 calc R U . . .
C02L C 0.0839(6) 0.6571(6) 0.0756(4) 0.051(2) Uani 1 1 d . . . . .
H02L H 0.0186 0.6708 0.0901 0.061 Uiso 1 1 calc R U . . .
C02M C 0.9533(5) 0.8712(6) 0.0200(4) 0.056(2) Uani 1 1 d . . . . .
H02M H 1.0167 0.8941 0.0107 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4240(15) 0.8368(15) 0.3551(8) 0.057(4) Uani 0.5 1 d . U P A 2
H5 H 0.4559 0.8552 0.3843 0.068 Uiso 0.5 1 calc R U P A 2
C02S C 0.7688(7) 0.5430(6) 0.1573(3) 0.059(2) Uani 1 1 d . . . . .
H02S H 0.8221 0.5385 0.1772 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3000(12) 0.9296(12) 0.5980(7) 0.035(3) Uani 0.5 1 d . . P F 2
C02U C -0.0157(9) 0.6661(9) 0.2522(6) 0.115(5) Uani 1 1 d . . . . .
H02I H -0.0590 0.6631 0.2874 0.137 Uiso 1 1 calc R U . . .
H02K H -0.0112 0.6033 0.2369 0.137 Uiso 1 1 calc R U . . .
C7 C 0.2334(14) 0.9273(13) 0.5594(7) 0.043(4) Uani 0.5 1 d . . P F 2
C9 C 0.3672(15) 0.7611(14) 0.3610(8) 0.055(4) Uani 0.5 1 d . U P A 2
H9 H 0.3624 0.7250 0.3935 0.067 Uiso 0.5 1 calc R U P A 2
C02Y C 0.2777(12) 0.3602(10) 0.5908(6) 0.045(4) Uani 0.5 1 d . . P G 2
H02Y H 0.2726 0.3666 0.5532 0.054 Uiso 0.5 1 calc R U P G 2
C10 C 0.3548(13) 1.0104(13) 0.6028(9) 0.060(5) Uani 0.5 1 d . . P F 2
H10 H 0.3956 1.0138 0.6302 0.072 Uiso 0.5 1 calc R U P F 2
C034 C 0.3805(10) 0.2986(10) 0.6659(6) 0.037(3) Uani 0.5 1 d . . P G 1
H034 H 0.4075 0.2436 0.6794 0.044 Uiso 0.5 1 calc R U P G 1
C035 C 0.2230(15) 1.0034(11) 0.5226(7) 0.053(4) Uani 0.5 1 d . . P F 2
H035 H 0.1792 1.0014 0.4967 0.064 Uiso 0.5 1 calc R U P F 2
C036 C 0.4213(10) 0.3320(9) 0.6140(6) 0.036(3) Uani 0.5 1 d . . P G 1
H036 H 0.4740 0.2998 0.5936 0.043 Uiso 0.5 1 calc R U P G 1
C037 C 0.3820(10) 0.4154(9) 0.5925(5) 0.034(3) Uani 0.5 1 d . . P G 1
H037 H 0.4046 0.4351 0.5564 0.040 Uiso 0.5 1 calc R U P G 1
C038 C 0.2903(11) 0.2695(10) 0.6147(7) 0.044(4) Uani 0.5 1 d . . P G 2
H038 H 0.2919 0.2168 0.5924 0.053 Uiso 0.5 1 calc R U P G 2
C039 C 0.2991(13) 0.9591(11) 0.5043(7) 0.049(4) Uani 0.5 1 d . . P F 1
H039 H 0.2591 0.9582 0.4764 0.059 Uiso 0.5 1 calc R U P F 1
C03D C 0.3753(14) 1.0188(12) 0.5004(8) 0.058(5) Uani 0.5 1 d . . P F 1
H03D H 0.3880 1.0578 0.4692 0.070 Uiso 0.5 1 calc R U P F 1
C03H C 0.3004(11) 0.2571(10) 0.6697(7) 0.041(3) Uani 0.5 1 d . . P G 2
H03H H 0.3077 0.1979 0.6860 0.049 Uiso 0.5 1 calc R U P G 2
C11 C 0.4344(15) 1.0235(15) 0.5412(8) 0.072(6) Uani 0.5 1 d . . P F 1
H11 H 0.4855 1.0663 0.5376 0.087 Uiso 0.5 1 calc R U P F 1
C13 C 0.0691(13) 0.9181(13) 0.4748(7) 0.056(4) Uani 0.5 1 d . U P C 1
H13 H 0.0831 0.9661 0.4978 0.067 Uiso 0.5 1 calc R U P C 1
C14 C 0.0823(14) 0.7579(14) 0.4480(7) 0.061(4) Uani 0.5 1 d . U P C 1
H14 H 0.1052 0.6968 0.4538 0.073 Uiso 0.5 1 calc R U P C 1
C16 C 0.0349(15) 0.9385(15) 0.4256(9) 0.069(4) Uani 0.5 1 d . U P C 1
H16 H 0.0267 1.0017 0.4160 0.083 Uiso 0.5 1 calc R U P C 1
C0AA C 0.0472(17) 0.7841(17) 0.3988(9) 0.082(5) Uani 0.5 1 d . U P C 1
H0AA H 0.0482 0.7392 0.3713 0.098 Uiso 0.5 1 calc R U P C 1
C17 C 0.2813(17) 1.0821(13) 0.5263(8) 0.073(6) Uani 0.5 1 d . . P F 2
H17 H 0.2765 1.1331 0.5021 0.088 Uiso 0.5 1 calc R U P F 2
C18 C 0.3470(17) 1.0857(14) 0.5659(9) 0.078(7) Uani 0.5 1 d . . P F 2
H18 H 0.3854 1.1386 0.5673 0.094 Uiso 0.5 1 calc R U P F 2
C1A C 0.4183(14) 0.9636(12) 0.5890(8) 0.053(4) Uani 0.5 1 d . . P F 1
H1A H 0.4573 0.9670 0.6172 0.064 Uiso 0.5 1 calc R U P F 1
C2BA C 0.3896(15) 0.5918(12) 0.5809(7) 0.026(3) Uani 0.5 1 d . . P G 2
C3AA C 0.1338(14) 0.4807(17) 0.4384(9) 0.045(5) Uani 0.5 1 d . . P H 1
H3AA H 0.1069 0.4612 0.4076 0.055 Uiso 0.5 1 calc R U P H 1
C1B C 0.1123(13) 0.4866(13) 0.4663(8) 0.042(4) Uani 0.5 1 d . U P I 2
H1B H 0.0494 0.4658 0.4632 0.050 Uiso 0.5 1 calc R U P I 2
C7AA C 0.1391(10) 0.5027(10) 0.5196(6) 0.036(3) Uani 0.5 1 d . . P I 2
H7AA H 0.0930 0.4908 0.5508 0.043 Uiso 0.5 1 calc R U P I 2
C1C C 0.2099(9) 0.5997(11) 0.4876(5) 0.033(3) Uani 0.5 1 d . . P H 1
H1C H 0.2261 0.6625 0.4910 0.039 Uiso 0.5 1 calc R U P H 1
C2AA C 0.1662(10) 0.5700(12) 0.4408(6) 0.042(4) Uani 0.5 1 d . . P H 1
H2AA H 0.1599 0.6123 0.4118 0.050 Uiso 0.5 1 calc R U P H 1
C5AA C 0.3011(10) 0.5461(10) 0.4751(5) 0.033(3) Uani 0.5 1 d . . P I 2
H5AA H 0.3655 0.5634 0.4775 0.039 Uiso 0.5 1 calc R U P I 2
C1D C 0.1845(9) 0.4444(11) 0.5285(6) 0.036(3) Uani 0.5 1 d . . P H 1
H1D H 0.1850 0.4038 0.5590 0.044 Uiso 0.5 1 calc R U P H 1
C4AA C 0.1414(11) 0.4189(12) 0.4825(7) 0.048(4) Uani 0.5 1 d . . P H 1
H4AA H 0.1170 0.3584 0.4814 0.057 Uiso 0.5 1 calc R U P H 1
C6AA C 0.2720(12) 0.5313(10) 0.4242(6) 0.042(4) Uani 0.5 1 d . . P I 2
H6AA H 0.3164 0.5417 0.3922 0.051 Uiso 0.5 1 calc R U P I 2
C1E C 0.1788(16) 0.5015(14) 0.4197(10) 0.051(5) Uani 0.5 1 d . . P I 2
H1E H 0.1609 0.4915 0.3848 0.061 Uiso 0.5 1 calc R U P I 2
C6BA C 0.5137(13) 0.7054(12) 0.5399(8) 0.042(4) Uani 0.5 1 d . . P G 2
H6BA H 0.5278 0.7622 0.5210 0.050 Uiso 0.5 1 calc R U P G 2
C1AA C 0.4239(10) 0.6484(12) 0.5157(6) 0.041(4) Uani 0.5 1 d . . P G 1
H1AA H 0.3906 0.6303 0.4870 0.049 Uiso 0.5 1 calc R U P G 1
C3BA C 0.4694(10) 0.5353(11) 0.5960(5) 0.036(3) Uani 0.5 1 d . . P G 2
H3BA H 0.4572 0.4773 0.6138 0.043 Uiso 0.5 1 calc R U P G 2
C9AA C 0.5653(14) 0.7188(15) 0.5464(9) 0.053(5) Uani 0.5 1 d . . P G 1
H9AA H 0.6226 0.7533 0.5380 0.064 Uiso 0.5 1 calc R U P G 1
C0BA C 0.4396(10) 0.6515(12) 0.6131(6) 0.043(4) Uani 0.5 1 d . . P G 1
H0BA H 0.4131 0.6400 0.6499 0.052 Uiso 0.5 1 calc R U P G 1
C5BA C 0.5854(12) 0.6532(17) 0.5553(7) 0.051(5) Uani 0.5 1 d . . P G 2
H5BA H 0.6500 0.6736 0.5472 0.061 Uiso 0.5 1 calc R U P G 2
C1F C 0.5338(10) 0.6918(12) 0.6002(8) 0.052(4) Uani 0.5 1 d . . P G 1
H1F H 0.5735 0.6997 0.6277 0.062 Uiso 0.5 1 calc R U P G 1
C4BA C 0.5670(11) 0.5673(13) 0.5838(6) 0.049(4) Uani 0.5 1 d . . P G 2
H4BA H 0.6190 0.5314 0.5947 0.059 Uiso 0.5 1 calc R U P G 2
C8AA C 0.5118(14) 0.6950(16) 0.5042(10) 0.065(6) Uani 0.5 1 d . . P G 1
H8AA H 0.5360 0.7109 0.4675 0.078 Uiso 0.5 1 calc R U P G 1
C7BA C 0.4140(11) 0.6758(11) 0.5518(7) 0.037(3) Uani 0.5 1 d . . P G 2
H7BA H 0.3641 0.7133 0.5399 0.045 Uiso 0.5 1 calc R U P G 2
C1G C 0.3860(15) 0.6288(13) 0.5698(7) 0.026(3) Uani 0.5 1 d . . P G 1
C8BA C 0.2727(10) 0.4408(10) 0.6245(6) 0.023(3) Uani 0.5 1 d . . P G 2
C1H C 0.3405(13) 0.8984(12) 0.5922(8) 0.042(4) Uani 0.5 1 d . . P F 1
C1I C 0.2810(13) 0.8995(12) 0.5499(8) 0.039(4) Uani 0.5 1 d . . P F 1
C1J C 0.3989(11) 0.8826(11) 0.3630(6) 0.037(3) Uani 0.5 1 d . U P A 1
H1J H 0.4255 0.9086 0.3923 0.044 Uiso 0.5 1 calc R U P A 1
C1K C 0.3410(12) 0.8049(12) 0.3723(7) 0.041(3) Uani 0.5 1 d . U P A 1
H1K H 0.3274 0.7788 0.4079 0.049 Uiso 0.5 1 calc R U P A 1
C1L C 0.4183(13) 0.9226(12) 0.3105(8) 0.033(3) Uani 0.5 1 d . U P A 1
H1L H 0.4560 0.9766 0.3055 0.040 Uiso 0.5 1 calc R U P A 1
C1M C 0.3027(15) 0.7654(12) 0.3283(8) 0.035(3) Uani 0.5 1 d . U P A 1
H1M H 0.2621 0.7134 0.3341 0.042 Uiso 0.5 1 calc R U P A 1
C1N C 0.326(3) 0.805(2) 0.2756(16) 0.033(4) Uani 0.5 1 d . U P A 1
H1N H 0.3029 0.7767 0.2460 0.039 Uiso 0.5 1 calc R U P A 1
C1O C 0.383(4) 0.885(2) 0.265(2) 0.027(4) Uani 0.5 1 d . U P A 1
C1P C 0.3083(17) 0.8257(18) 0.6374(12) 0.035(3) Uani 0.5 1 d . U P F 1
H1PA H 0.2920 0.8552 0.6733 0.042 Uiso 0.5 1 calc R U P F 1
H1PB H 0.3594 0.7778 0.6396 0.042 Uiso 0.5 1 calc R U P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl03 2.5142(15) . ?
Ru01 Cl04 2.3672(14) . ?
Ru01 Cl07 2.3863(15) . ?
Ru01 P0A 2.4057(16) . ?
Ru01 P0B 2.4058(16) . ?
Ru01 C00S 1.886(6) . ?
Ru02 Cl05 2.3392(16) . ?
Ru02 Cl06 2.5197(16) . ?
Ru02 Cl08 2.3808(16) . ?
Ru02 P09 2.4103(17) . ?
Ru02 P0C 2.4217(18) . ?
Ru02 C01F 1.888(6) . ?
Cl04 C00U 1.768(6) . ?
Cl05 C01G 1.751(7) . ?
P09 C00P 1.818(7) . ?
P09 C00R 1.832(6) . ?
P09 C00Y 1.842(6) . ?
P0A C0 1.86(5) . ?
P0A C00Z 1.837(6) . ?
P0A C011 1.847(6) . ?
P0A C1O 1.81(5) . ?
P0B C00H 1.825(6) . ?
P0B C00X 1.818(7) . ?
P0B C012 1.827(6) . ?
P0C C019 1.829(7) . ?
P0C C02I 1.726(16) . ?
P0C C2BA 1.75(2) . ?
P0C C1G 1.919(18) . ?
P0C C8BA 1.927(14) . ?
Cl0D C02K 1.775(10) . ?
Cl0E C02U 1.702(11) . ?
Cl0F C02K 1.726(9) . ?
Cl0G C02U 1.649(11) . ?
C00H C00M 1.395(9) . ?
C00H C00V 1.406(9) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.387(9) . ?
C00I C01Q 1.385(9) . ?
C00J C00U 1.490(8) . ?
C00J C01E 1.391(9) . ?
C00J C02F 1.397(9) . ?
C00K H00B 0.9700 . ?
C00K H00C 0.9700 . ?
C00K C00S 1.506(8) . ?
C00K C014 1.516(9) . ?
C00L C00N 1.470(8) . ?
C00L C00S 1.497(8) . ?
C00L C00U 1.330(8) . ?
C00M H00M 0.9300 . ?
C00M C01U 1.373(9) . ?
C00N C014 1.395(9) . ?
C00N C017 1.408(9) . ?
C0 C1 1.40(5) . ?
C0 C3 1.35(5) . ?
C00P C013 1.397(12) . ?
C00P C01D 1.389(12) . ?
C1 H1 0.9300 . ?
C1 C4 1.39(4) . ?
C00R C01K 1.391(8) . ?
C00T H00T 0.9300 . ?
C00T H00A 0.9300 . ?
C00T C026 1.379(10) . ?
C00T C02I 1.434(17) . ?
C00T C8BA 1.322(15) . ?
C00V H00V 0.9300 . ?
C00V C01S 1.374(9) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.391(9) . ?
C00W C02A 1.395(10) . ?
C00X C01C 1.396(10) . ?
C00X C01N 1.399(9) . ?
C00Y C015 1.384(9) . ?
C00Y C01B 1.399(9) . ?
C00Z C016 1.392(9) . ?
C010 H010 0.9300 . ?
C010 C011 1.394(8) . ?
C010 C01T 1.389(9) . ?
C011 C01L 1.378(9) . ?
C012 C018 1.377(9) . ?
C012 C01R 1.396(9) . ?
C013 H013 0.9300 . ?
C013 C01W 1.392(9) . ?
C014 C024 1.386(9) . ?
C015 H015 0.9300 . ?
C015 C01P 1.401(10) . ?
C016 H016 0.9300 . ?
C016 C01Y 1.382(9) . ?
C017 H017 0.9300 . ?
C017 C01H 1.387(10) . ?
C018 H018 0.9300 . ?
C018 C01X 1.390(9) . ?
C019 C7AA 1.333(14) . ?
C019 C1C 1.364(15) . ?
C019 C5AA 1.511(14) . ?
C019 C1D 1.411(16) . ?
C01A H01A 0.9300 . ?
C01A C01B 1.372(9) . ?
C01A C01I 1.393(11) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C020 1.388(10) . ?
C01D H01D 0.9300 . ?
C01D C021 1.407(9) . ?
C01E H01E 0.9300 . ?
C01E C025 1.387(10) . ?
C01F C2 1.44(3) . ?
C01F C02C 1.519(10) . ?
C01F C1P 1.55(3) . ?
C01G C01V 1.468(9) . ?
C01G C02C 1.344(11) . ?
C01H H01H 0.9300 . ?
C01H C01J 1.386(11) . ?
C01I H01I 0.9300 . ?
C01I C01P 1.370(12) . ?
C01J H01J 0.9300 . ?
C01J C024 1.397(10) . ?
C01K H01K 0.9300 . ?
C01K C023 1.374(10) . ?
C01L H01L 0.9300 . ?
C01L C022 1.401(9) . ?
C01N H01N 0.9300 . ?
C01N C02S 1.365(11) . ?
C01O H01O 0.9300 . ?
C01O C01T 1.399(10) . ?
C01O C022 1.369(10) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C02G 1.376(10) . ?
C01R H01R 0.9300 . ?
C01R C029 1.380(10) . ?
C01S H01S 0.9300 . ?
C01S C01Z 1.407(11) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01Z 1.369(10) . ?
C01V C15 1.3900 . ?
C01V C8 1.3900 . ?
C01V C13 1.330(18) . ?
C01V C14 1.417(19) . ?
C15 H15 0.9300 . ?
C15 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C1BA 1.3900 . ?
C1BA H1BB 0.9300 . ?
C1BA H1BA 0.9300 . ?
C1BA C12 1.3900 . ?
C1BA C16 1.38(2) . ?
C1BA C0AA 1.35(2) . ?
C12 H12 0.9300 . ?
C12 C8 1.3900 . ?
C8 H8 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C02J 1.390(11) . ?
C01X H01X 0.9300 . ?
C01X C02M 1.379(12) . ?
C01Y H01Y 0.9300 . ?
C01Y C02E 1.392(10) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C027 1.371(12) . ?
C021 H021 0.9300 . ?
C021 C02J 1.365(11) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C02G 1.392(11) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02D 1.374(12) . ?
C026 H026 0.9300 . ?
C026 H02A 0.9300 . ?
C026 C034 1.443(16) . ?
C026 C03H 1.448(16) . ?
C027 H027 0.9300 . ?
C027 C02S 1.397(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.52(3) . ?
C029 H029 0.9300 . ?
C029 C02M 1.378(12) . ?
C02A H02B 0.9300 . ?
C02A C02E 1.360(12) . ?
C3 H3 0.9300 . ?
C3 C5 1.43(3) . ?
C02C C7 1.455(19) . ?
C02C C1I 1.555(19) . ?
C02D H02D 0.9300 . ?
C02D C02L 1.378(12) . ?
C02E H02E 0.9300 . ?
C02F H02F 0.9300 . ?
C02F C02L 1.402(10) . ?
C02G H02G 0.9300 . ?
C4 H4 0.9300 . ?
C4 C9 1.42(3) . ?
C02I C037 1.37(2) . ?
C02J H02J 0.9300 . ?
C02K H02C 0.9700 . ?
C02K H02H 0.9700 . ?
C02L H02L 0.9300 . ?
C02M H02M 0.9300 . ?
C5 H5 0.9300 . ?
C5 C9 1.33(3) . ?
C02S H02S 0.9300 . ?
C6 C7 1.40(2) . ?
C6 C10 1.40(2) . ?
C02U H02I 0.9700 . ?
C02U H02K 0.9700 . ?
C7 C035 1.41(2) . ?
C9 H9 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Y C038 1.42(2) . ?
C02Y C8BA 1.413(19) . ?
C10 H10 0.9300 . ?
C10 C18 1.39(3) . ?
C034 H034 0.9300 . ?
C034 C036 1.38(2) . ?
C035 H035 0.9300 . ?
C035 C17 1.40(2) . ?
C036 H036 0.9300 . ?
C036 C037 1.409(18) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C038 C03H 1.37(2) . ?
C039 H039 0.9300 . ?
C039 C03D 1.35(2) . ?
C039 C1I 1.38(2) . ?
C03D H03D 0.9300 . ?
C03D C11 1.37(3) . ?
C03H H03H 0.9300 . ?
C11 H11 0.9300 . ?
C11 C1A 1.42(2) . ?
C13 H13 0.9300 . ?
C13 C16 1.37(2) . ?
C14 H14 0.9300 . ?
C14 C0AA 1.39(3) . ?
C16 H16 0.9300 . ?
C0AA H0AA 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.41(3) . ?
C18 H18 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C1H 1.42(2) . ?
C2BA C3BA 1.42(2) . ?
C2BA C7BA 1.398(19) . ?
C3AA H3AA 0.9300 . ?
C3AA C2AA 1.36(3) . ?
C3AA C4AA 1.39(3) . ?
C1B H1B 0.9300 . ?
C1B C7AA 1.42(2) . ?
C1B C1E 1.37(3) . ?
C7AA H7AA 0.9300 . ?
C1C H1C 0.9300 . ?
C1C C2AA 1.434(18) . ?
C2AA H2AA 0.9300 . ?
C5AA H5AA 0.9300 . ?
C5AA C6AA 1.373(18) . ?
C1D H1D 0.9300 . ?
C1D C4AA 1.39(2) . ?
C4AA H4AA 0.9300 . ?
C6AA H6AA 0.9300 . ?
C6AA C1E 1.37(3) . ?
C1E H1E 0.9300 . ?
C6BA H6BA 0.9300 . ?
C6BA C5BA 1.31(3) . ?
C6BA C7BA 1.42(2) . ?
C1AA H1AA 0.9300 . ?
C1AA C8AA 1.38(2) . ?
C1AA C1G 1.37(2) . ?
C3BA H3BA 0.9300 . ?
C3BA C4BA 1.41(2) . ?
C9AA H9AA 0.9300 . ?
C9AA C1F 1.37(3) . ?
C9AA C8AA 1.39(3) . ?
C0BA H0BA 0.9300 . ?
C0BA C1F 1.414(19) . ?
C0BA C1G 1.41(2) . ?
C5BA H5BA 0.9300 . ?
C5BA C4BA 1.40(3) . ?
C1F H1F 0.9300 . ?
C4BA H4BA 0.9300 . ?
C8AA H8AA 0.9300 . ?
C7BA H7BA 0.9300 . ?
C1H C1I 1.40(3) . ?
C1H C1P 1.52(3) . ?
C1J H1J 0.9300 . ?
C1J C1K 1.37(2) . ?
C1J C1L 1.38(2) . ?
C1K H1K 0.9300 . ?
C1K C1M 1.39(3) . ?
C1L H1L 0.9300 . ?
C1L C1O 1.38(5) . ?
C1M H1M 0.9300 . ?
C1M C1N 1.39(4) . ?
C1N H1N 0.9300 . ?
C1N C1O 1.39(5) . ?
C1P H1PA 0.9700 . ?
C1P H1PB 0.9700 . ?

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
Cl04 Ru01 Cl03 89.41(5) . . ?
Cl04 Ru01 Cl07 172.18(5) . . ?
Cl04 Ru01 P0A 94.03(5) . . ?
Cl04 Ru01 P0B 91.82(5) . . ?
Cl07 Ru01 Cl03 98.33(5) . . ?
Cl07 Ru01 P0A 87.62(6) . . ?
Cl07 Ru01 P0B 87.45(6) . . ?
P0A Ru01 Cl03 86.27(5) . . ?
P0A Ru01 P0B 171.26(6) . . ?
P0B Ru01 Cl03 87.31(5) . . ?
C00S Ru01 Cl03 172.06(18) . . ?
C00S Ru01 Cl04 82.86(18) . . ?
C00S Ru01 Cl07 89.44(18) . . ?
C00S Ru01 P0A 92.47(17) . . ?
C00S Ru01 P0B 94.69(17) . . ?
Cl05 Ru02 Cl06 85.31(6) . . ?
Cl05 Ru02 Cl08 174.12(6) . . ?
Cl05 Ru02 P09 92.38(6) . . ?
Cl05 Ru02 P0C 92.49(6) . . ?
Cl08 Ru02 Cl06 100.38(6) . . ?
Cl08 Ru02 P09 86.32(6) . . ?
Cl08 Ru02 P0C 89.54(6) . . ?
P09 Ru02 Cl06 88.48(5) . . ?
P09 Ru02 P0C 171.29(6) . . ?
P0C Ru02 Cl06 84.72(6) . . ?
C01F Ru02 Cl05 83.5(2) . . ?
C01F Ru02 Cl06 168.7(2) . . ?
C01F Ru02 Cl08 90.8(2) . . ?
C01F Ru02 P09 93.4(2) . . ?
C01F Ru02 P0C 94.3(2) . . ?
C00U Cl04 Ru01 100.3(2) . . ?
C01G Cl05 Ru02 100.9(3) . . ?
C00P P09 Ru02 111.8(3) . . ?
C00P P09 C00R 102.9(4) . . ?
C00P P09 C00Y 105.5(3) . . ?
C00R P09 Ru02 119.3(2) . . ?
C00R P09 C00Y 101.0(3) . . ?
C00Y P09 Ru02 114.6(2) . . ?
C0 P0A Ru01 109.5(12) . . ?
C00Z P0A Ru01 113.8(2) . . ?
C00Z P0A C0 106.2(16) . . ?
C00Z P0A C011 101.8(3) . . ?
C011 P0A Ru01 118.9(2) . . ?
C011 P0A C0 105.5(12) . . ?
C1O P0A Ru01 116.1(12) . . ?
C1O P0A C00Z 105.5(17) . . ?
C1O P0A C011 98.3(12) . . ?
C00H P0B Ru01 116.3(2) . . ?
C00H P0B C012 101.1(3) . . ?
C00X P0B Ru01 110.0(2) . . ?
C00X P0B C00H 105.4(3) . . ?
C00X P0B C012 103.3(3) . . ?
C012 P0B Ru01 119.2(2) . . ?
C019 P0C Ru02 113.6(2) . . ?
C019 P0C C1G 101.6(6) . . ?
C019 P0C C8BA 97.8(5) . . ?
C02I P0C Ru02 121.1(5) . . ?
C02I P0C C019 109.6(5) . . ?
C02I P0C C1G 98.5(7) . . ?
C2BA P0C Ru02 120.1(7) . . ?
C2BA P0C C019 107.1(7) . . ?
C2BA P0C C8BA 99.3(7) . . ?
C1G P0C Ru02 109.5(6) . . ?
C8BA P0C Ru02 115.8(4) . . ?
C00M C00H P0B 118.5(5) . . ?
C00M C00H C00V 118.0(6) . . ?
C00V C00H P0B 123.4(5) . . ?
C00R C00I H00I 120.1 . . ?
C01Q C00I H00I 120.1 . . ?
C01Q C00I C00R 119.8(6) . . ?
C01E C00J C00U 119.4(6) . . ?
C01E C00J C02F 120.4(6) . . ?
C02F C00J C00U 120.2(6) . . ?
H00B C00K H00C 108.7 . . ?
C00S C00K H00B 110.6 . . ?
C00S C00K H00C 110.6 . . ?
C00S C00K C014 105.7(5) . . ?
C014 C00K H00B 110.6 . . ?
C014 C00K H00C 110.6 . . ?
C00N C00L C00S 108.3(5) . . ?
C00U C00L C00N 131.3(6) . . ?
C00U C00L C00S 120.4(5) . . ?
C00H C00M H00M 119.5 . . ?
C01U C00M C00H 121.1(6) . . ?
C01U C00M H00M 119.5 . . ?
C014 C00N C00L 109.5(5) . . ?
C014 C00N C017 120.3(6) . . ?
C017 C00N C00L 130.2(6) . . ?
C1 C0 P0A 121(3) . . ?
C3 C0 P0A 118(3) . . ?
C3 C0 C1 120(3) . . ?
C013 C00P P09 120.2(6) . . ?
C01D C00P P09 120.4(7) . . ?
C01D C00P C013 118.9(7) . . ?
C0 C1 H1 120.1 . . ?
C4 C1 C0 120(3) . . ?
C4 C1 H1 120.1 . . ?
C00I C00R P09 122.1(5) . . ?
C00I C00R C01K 119.0(6) . . ?
C01K C00R P09 118.9(5) . . ?
C00K C00S Ru01 131.8(4) . . ?
C00L C00S Ru01 121.8(4) . . ?
C00L C00S C00K 106.4(5) . . ?
C026 C00T H00T 116.8 . . ?
C026 C00T H00A 120.1 . . ?
C026 C00T C02I 126.4(9) . . ?
C02I C00T H00T 116.8 . . ?
C8BA C00T H00A 120.1 . . ?
C8BA C00T C026 119.9(9) . . ?
C00J C00U Cl04 113.8(4) . . ?
C00L C00U Cl04 114.5(4) . . ?
C00L C00U C00J 131.7(5) . . ?
C00H C00V H00V 119.6 . . ?
C01S C00V C00H 120.8(7) . . ?
C01S C00V H00V 119.6 . . ?
C00Z C00W H00W 120.1 . . ?
C00Z C00W C02A 119.7(7) . . ?
C02A C00W H00W 120.1 . . ?
C01C C00X P0B 121.2(5) . . ?
C01C C00X C01N 118.5(6) . . ?
C01N C00X P0B 119.4(5) . . ?
C015 C00Y P09 124.8(5) . . ?
C015 C00Y C01B 118.7(6) . . ?
C01B C00Y P09 116.4(5) . . ?
C00W C00Z P0A 125.2(5) . . ?
C00W C00Z C016 118.9(6) . . ?
C016 C00Z P0A 115.9(5) . . ?
C011 C010 H010 120.4 . . ?
C01T C010 H010 120.4 . . ?
C01T C010 C011 119.3(6) . . ?
C010 C011 P0A 121.2(5) . . ?
C01L C011 P0A 118.9(5) . . ?
C01L C011 C010 119.9(6) . . ?
C018 C012 P0B 123.3(5) . . ?
C018 C012 C01R 118.1(6) . . ?
C01R C012 P0B 118.5(5) . . ?
C00P C013 H013 119.7 . . ?
C01W C013 C00P 120.5(8) . . ?
C01W C013 H013 119.7 . . ?
C00N C014 C00K 110.0(5) . . ?
C024 C014 C00K 128.6(6) . . ?
C024 C014 C00N 121.3(6) . . ?
C00Y C015 H015 119.7 . . ?
C00Y C015 C01P 120.5(7) . . ?
C01P C015 H015 119.7 . . ?
C00Z C016 H016 119.5 . . ?
C01Y C016 C00Z 121.0(6) . . ?
C01Y C016 H016 119.5 . . ?
C00N C017 H017 120.6 . . ?
C01H C017 C00N 118.7(7) . . ?
C01H C017 H017 120.6 . . ?
C012 C018 H018 119.7 . . ?
C012 C018 C01X 120.7(7) . . ?
C01X C018 H018 119.7 . . ?
C7AA C019 P0C 125.7(8) . . ?
C7AA C019 C5AA 116.0(9) . . ?
C1C C019 P0C 122.4(7) . . ?
C1C C019 C1D 120.8(9) . . ?
C5AA C019 P0C 118.2(6) . . ?
C1D C019 P0C 113.0(7) . . ?
C01B C01A H01A 120.1 . . ?
C01B C01A C01I 119.7(7) . . ?
C01I C01A H01A 120.1 . . ?
C00Y C01B H01B 119.6 . . ?
C01A C01B C00Y 120.9(7) . . ?
C01A C01B H01B 119.6 . . ?
C00X C01C H01C 119.8 . . ?
C020 C01C C00X 120.4(7) . . ?
C020 C01C H01C 119.8 . . ?
C00P C01D H01D 119.9 . . ?
C00P C01D C021 120.1(8) . . ?
C021 C01D H01D 119.9 . . ?
C00J C01E H01E 120.3 . . ?
C025 C01E C00J 119.5(7) . . ?
C025 C01E H01E 120.3 . . ?
C2 C01F Ru02 136.0(11) . . ?
C2 C01F C02C 102.4(11) . . ?
C02C C01F Ru02 121.5(5) . . ?
C02C C01F C1P 110.2(11) . . ?
C1P C01F Ru02 127.7(11) . . ?
C01V C01G Cl05 111.9(6) . . ?
C02C C01G Cl05 115.5(6) . . ?
C02C C01G C01V 132.5(7) . . ?
C017 C01H H01H 120.0 . . ?
C01J C01H C017 120.0(7) . . ?
C01J C01H H01H 120.0 . . ?
C01A C01I H01I 119.7 . . ?
C01P C01I C01A 120.5(7) . . ?
C01P C01I H01I 119.7 . . ?
C01H C01J H01J 118.9 . . ?
C01H C01J C024 122.3(7) . . ?
C024 C01J H01J 118.9 . . ?
C00R C01K H01K 119.7 . . ?
C023 C01K C00R 120.7(7) . . ?
C023 C01K H01K 119.7 . . ?
C011 C01L H01L 119.8 . . ?
C011 C01L C022 120.5(7) . . ?
C022 C01L H01L 119.8 . . ?
C00X C01N H01N 120.2 . . ?
C02S C01N C00X 119.6(8) . . ?
C02S C01N H01N 120.2 . . ?
C01T C01O H01O 120.2 . . ?
C022 C01O H01O 120.2 . . ?
C022 C01O C01T 119.6(7) . . ?
C015 C01P H01P 120.2 . . ?
C01I C01P C015 119.6(7) . . ?
C01I C01P H01P 120.2 . . ?
C00I C01Q H01Q 119.4 . . ?
C02G C01Q C00I 121.2(7) . . ?
C02G C01Q H01Q 119.4 . . ?
C012 C01R H01R 119.3 . . ?
C029 C01R C012 121.4(8) . . ?
C029 C01R H01R 119.3 . . ?
C00V C01S H01S 120.1 . . ?
C00V C01S C01Z 119.9(7) . . ?
C01Z C01S H01S 120.1 . . ?
C010 C01T C01O 120.7(6) . . ?
C010 C01T H01T 119.7 . . ?
C01O C01T H01T 119.7 . . ?
C00M C01U H01U 119.6 . . ?
C01Z C01U C00M 120.9(7) . . ?
C01Z C01U H01U 119.6 . . ?
C15 C01V C01G 120.0(7) . . ?
C15 C01V C8 120.0 . . ?
C8 C01V C01G 119.9(7) . . ?
C13 C01V C01G 121.4(10) . . ?
C13 C01V C14 119.3(12) . . ?
C14 C01V C01G 117.7(10) . . ?
C01V C15 H15 120.0 . . ?
C19 C15 C01V 120.0 . . ?
C19 C15 H15 120.0 . . ?
C15 C19 H19 120.0 . . ?
C15 C19 C1BA 120.0 . . ?
C1BA C19 H19 120.0 . . ?
C19 C1BA H1BB 120.0 . . ?
C12 C1BA C19 120.0 . . ?
C12 C1BA H1BB 120.0 . . ?
C16 C1BA H1BA 123.0 . . ?
C0AA C1BA H1BA 123.0 . . ?
C0AA C1BA C16 114.1(14) . . ?
C1BA C12 H12 120.0 . . ?
C1BA C12 C8 120.0 . . ?
C8 C12 H12 120.0 . . ?
C01V C8 H8 120.0 . . ?
C12 C8 C01V 120.0 . . ?
C12 C8 H8 120.0 . . ?
C013 C01W H01W 120.0 . . ?
C02J C01W C013 119.9(8) . . ?
C02J C01W H01W 120.0 . . ?
C018 C01X H01X 119.8 . . ?
C02M C01X C018 120.4(8) . . ?
C02M C01X H01X 119.8 . . ?
C016 C01Y H01Y 120.3 . . ?
C016 C01Y C02E 119.3(7) . . ?
C02E C01Y H01Y 120.3 . . ?
C01S C01Z H01Z 120.3 . . ?
C01U C01Z C01S 119.4(7) . . ?
C01U C01Z H01Z 120.3 . . ?
C01C C020 H020 119.4 . . ?
C027 C020 C01C 121.3(8) . . ?
C027 C020 H020 119.4 . . ?
C01D C021 H021 119.8 . . ?
C02J C021 C01D 120.4(8) . . ?
C02J C021 H021 119.8 . . ?
C01L C022 H022 120.0 . . ?
C01O C022 C01L 120.0(7) . . ?
C01O C022 H022 120.0 . . ?
C01K C023 H023 119.8 . . ?
C01K C023 C02G 120.4(6) . . ?
C02G C023 H023 119.8 . . ?
C014 C024 C01J 117.5(7) . . ?
C014 C024 H024 121.3 . . ?
C01J C024 H024 121.3 . . ?
C01E C025 H025 119.6 . . ?
C02D C025 C01E 120.7(7) . . ?
C02D C025 H025 119.6 . . ?
C00T C026 H026 124.1 . . ?
C00T C026 H02A 118.4 . . ?
C00T C026 C034 111.9(9) . . ?
C00T C026 C03H 123.1(9) . . ?
C034 C026 H026 124.1 . . ?
C03H C026 H02A 118.4 . . ?
C020 C027 H027 121.2 . . ?
C020 C027 C02S 117.7(7) . . ?
C02S C027 H027 121.2 . . ?
C01F C2 H2A 109.9 . . ?
C01F C2 H2B 109.9 . . ?
C01F C2 C6 109.1(16) . . ?
H2A C2 H2B 108.3 . . ?
C6 C2 H2A 109.9 . . ?
C6 C2 H2B 109.9 . . ?
C01R C029 H029 120.1 . . ?
C02M C029 C01R 119.7(7) . . ?
C02M C029 H029 120.1 . . ?
C00W C02A H02B 119.6 . . ?
C02E C02A C00W 120.8(7) . . ?
C02E C02A H02B 119.6 . . ?
C0 C3 H3 119.9 . . ?
C0 C3 C5 120(2) . . ?
C5 C3 H3 119.9 . . ?
C01F C02C C1I 103.5(9) . . ?
C01G C02C C01F 118.6(7) . . ?
C01G C02C C7 126.7(10) . . ?
C01G C02C C1I 136.2(10) . . ?
C7 C02C C01F 112.3(9) . . ?
C025 C02D H02D 120.0 . . ?
C025 C02D C02L 120.1(7) . . ?
C02L C02D H02D 120.0 . . ?
C01Y C02E H02E 119.9 . . ?
C02A C02E C01Y 120.2(7) . . ?
C02A C02E H02E 119.9 . . ?
C00J C02F H02F 120.7 . . ?
C00J C02F C02L 118.6(7) . . ?
C02L C02F H02F 120.7 . . ?
C01Q C02G C023 118.8(7) . . ?
C01Q C02G H02G 120.6 . . ?
C023 C02G H02G 120.6 . . ?
C1 C4 H4 120.3 . . ?
C1 C4 C9 119(2) . . ?
C9 C4 H4 120.3 . . ?
C00T C02I P0C 125.5(11) . . ?
C037 C02I P0C 117.1(12) . . ?
C037 C02I C00T 117.0(13) . . ?
C01W C02J H02J 119.9 . . ?
C021 C02J C01W 120.2(7) . . ?
C021 C02J H02J 119.9 . . ?
Cl0D C02K H02C 109.6 . . ?
Cl0D C02K H02H 109.6 . . ?
Cl0F C02K Cl0D 110.3(5) . . ?
Cl0F C02K H02C 109.6 . . ?
Cl0F C02K H02H 109.6 . . ?
H02C C02K H02H 108.1 . . ?
C02D C02L C02F 120.7(8) . . ?
C02D C02L H02L 119.6 . . ?
C02F C02L H02L 119.6 . . ?
C01X C02M H02M 120.2 . . ?
C029 C02M C01X 119.6(7) . . ?
C029 C02M H02M 120.2 . . ?
C3 C5 H5 119.8 . . ?
C9 C5 C3 120.3(19) . . ?
C9 C5 H5 119.8 . . ?
C01N C02S C027 122.5(8) . . ?
C01N C02S H02S 118.8 . . ?
C027 C02S H02S 118.8 . . ?
C7 C6 C2 110.0(15) . . ?
C7 C6 C10 120.4(17) . . ?
C10 C6 C2 128.7(17) . . ?
Cl0E C02U H02I 108.2 . . ?
Cl0E C02U H02K 108.2 . . ?
Cl0G C02U Cl0E 116.3(6) . . ?
Cl0G C02U H02I 108.2 . . ?
Cl0G C02U H02K 108.2 . . ?
H02I C02U H02K 107.4 . . ?
C6 C7 C02C 104.7(14) . . ?
C6 C7 C035 121.5(15) . . ?
C035 C7 C02C 133.7(15) . . ?
C4 C9 H9 120.0 . . ?
C5 C9 C4 120.1(18) . . ?
C5 C9 H9 120.0 . . ?
C038 C02Y H02Y 120.1 . . ?
C8BA C02Y H02Y 120.1 . . ?
C8BA C02Y C038 119.7(14) . . ?
C6 C10 H10 120.6 . . ?
C18 C10 C6 118.8(17) . . ?
C18 C10 H10 120.6 . . ?
C026 C034 H034 118.0 . . ?
C036 C034 C026 124.0(12) . . ?
C036 C034 H034 118.0 . . ?
C7 C035 H035 121.3 . . ?
C17 C035 C7 117.4(16) . . ?
C17 C035 H035 121.3 . . ?
C034 C036 H036 120.4 . . ?
C034 C036 C037 119.1(12) . . ?
C037 C036 H036 120.4 . . ?
C02I C037 C036 120.6(13) . . ?
C02I C037 H037 119.7 . . ?
C036 C037 H037 119.7 . . ?
C02Y C038 H038 119.0 . . ?
C03H C038 C02Y 122.0(14) . . ?
C03H C038 H038 119.0 . . ?
C03D C039 H039 120.3 . . ?
C03D C039 C1I 119.5(18) . . ?
C1I C039 H039 120.3 . . ?
C039 C03D H03D 119.0 . . ?
C039 C03D C11 121.9(16) . . ?
C11 C03D H03D 119.0 . . ?
C026 C03H H03H 122.9 . . ?
C038 C03H C026 114.2(12) . . ?
C038 C03H H03H 122.9 . . ?
C03D C11 H11 119.7 . . ?
C03D C11 C1A 120.5(15) . . ?
C1A C11 H11 119.7 . . ?
C01V C13 H13 120.8 . . ?
C01V C13 C16 118.3(17) . . ?
C16 C13 H13 120.8 . . ?
C01V C14 H14 121.3 . . ?
C0AA C14 C01V 117.4(17) . . ?
C0AA C14 H14 121.3 . . ?
C1BA C16 H16 117.8 . . ?
C13 C16 C1BA 124.4(18) . . ?
C13 C16 H16 117.8 . . ?
C1BA C0AA C14 123(2) . . ?
C1BA C0AA H0AA 118.5 . . ?
C14 C0AA H0AA 118.5 . . ?
C035 C17 H17 119.3 . . ?
C035 C17 C18 121.4(17) . . ?
C18 C17 H17 119.3 . . ?
C10 C18 C17 120.4(16) . . ?
C10 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C11 C1A H1A 121.2 . . ?
C1H C1A C11 117.7(17) . . ?
C1H C1A H1A 121.2 . . ?
C3BA C2BA P0C 127.1(11) . . ?
C7BA C2BA P0C 116.1(13) . . ?
C7BA C2BA C3BA 116.8(16) . . ?
C2AA C3AA H3AA 120.5 . . ?
C2AA C3AA C4AA 119.1(17) . . ?
C4AA C3AA H3AA 120.5 . . ?
C7AA C1B H1B 120.0 . . ?
C1E C1B H1B 120.0 . . ?
C1E C1B C7AA 120.1(16) . . ?
C019 C7AA C1B 123.0(14) . . ?
C019 C7AA H7AA 118.5 . . ?
C1B C7AA H7AA 118.5 . . ?
C019 C1C H1C 120.7 . . ?
C019 C1C C2AA 118.6(13) . . ?
C2AA C1C H1C 120.7 . . ?
C3AA C2AA C1C 120.7(16) . . ?
C3AA C2AA H2AA 119.6 . . ?
C1C C2AA H2AA 119.6 . . ?
C019 C5AA H5AA 120.4 . . ?
C6AA C5AA C019 119.1(12) . . ?
C6AA C5AA H5AA 120.4 . . ?
C019 C1D H1D 121.3 . . ?
C4AA C1D C019 117.4(13) . . ?
C4AA C1D H1D 121.3 . . ?
C3AA C4AA C1D 122.1(16) . . ?
C3AA C4AA H4AA 118.9 . . ?
C1D C4AA H4AA 118.9 . . ?
C5AA C6AA H6AA 119.2 . . ?
C1E C6AA C5AA 121.5(16) . . ?
C1E C6AA H6AA 119.2 . . ?
C1B C1E C6AA 120.1(17) . . ?
C1B C1E H1E 120.0 . . ?
C6AA C1E H1E 120.0 . . ?
C5BA C6BA H6BA 119.8 . . ?
C5BA C6BA C7BA 120.5(17) . . ?
C7BA C6BA H6BA 119.8 . . ?
C8AA C1AA H1AA 120.2 . . ?
C1G C1AA H1AA 120.2 . . ?
C1G C1AA C8AA 119.5(17) . . ?
C2BA C3BA H3BA 120.0 . . ?
C4BA C3BA C2BA 120.0(15) . . ?
C4BA C3BA H3BA 120.0 . . ?
C1F C9AA H9AA 119.8 . . ?
C1F C9AA C8AA 120.3(17) . . ?
C8AA C9AA H9AA 119.8 . . ?
C1F C0BA H0BA 120.2 . . ?
C1G C0BA H0BA 120.2 . . ?
C1G C0BA C1F 119.7(15) . . ?
C6BA C5BA H5BA 119.3 . . ?
C6BA C5BA C4BA 121.4(15) . . ?
C4BA C5BA H5BA 119.3 . . ?
C9AA C1F C0BA 118.7(16) . . ?
C9AA C1F H1F 120.7 . . ?
C0BA C1F H1F 120.7 . . ?
C3BA C4BA H4BA 120.1 . . ?
C5BA C4BA C3BA 119.9(15) . . ?
C5BA C4BA H4BA 120.1 . . ?
C1AA C8AA C9AA 121.2(19) . . ?
C1AA C8AA H8AA 119.4 . . ?
C9AA C8AA H8AA 119.4 . . ?
C2BA C7BA C6BA 121.4(17) . . ?
C2BA C7BA H7BA 119.3 . . ?
C6BA C7BA H7BA 119.3 . . ?
C1AA C1G P0C 125.1(13) . . ?
C1AA C1G C0BA 120.0(16) . . ?
C0BA C1G P0C 114.9(12) . . ?
C00T C8BA P0C 118.8(10) . . ?
C00T C8BA C02Y 119.6(13) . . ?
C02Y C8BA P0C 121.5(11) . . ?
C1A C1H C1P 128.9(17) . . ?
C1I C1H C1A 118.8(17) . . ?
C1I C1H C1P 112.3(15) . . ?
C039 C1I C02C 128.2(16) . . ?
C039 C1I C1H 121.5(16) . . ?
C1H C1I C02C 110.0(14) . . ?
C1K C1J H1J 119.7 . . ?
C1K C1J C1L 120.6(16) . . ?
C1L C1J H1J 119.7 . . ?
C1J C1K H1K 120.2 . . ?
C1J C1K C1M 119.6(15) . . ?
C1M C1K H1K 120.2 . . ?
C1J C1L H1L 119.0 . . ?
C1J C1L C1O 122(2) . . ?
C1O C1L H1L 119.0 . . ?
C1K C1M H1M 120.7 . . ?
C1N C1M C1K 119(2) . . ?
C1N C1M H1M 120.7 . . ?
C1M C1N H1N 118.6 . . ?
C1M C1N C1O 123(3) . . ?
C1O C1N H1N 118.6 . . ?
C1L C1O P0A 124(3) . . ?
C1L C1O C1N 116(3) . . ?
C1N C1O P0A 120(3) . . ?
C01F C1P H1PA 111.1 . . ?
C01F C1P H1PB 111.1 . . ?
C1H C1P C01F 103.2(17) . . ?
C1H C1P H1PA 111.1 . . ?
C1H C1P H1PB 111.1 . . ?
H1PA C1P H1PB 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 Cl04 C00U C00J 179.1(4) . . . . ?
Ru01 Cl04 C00U C00L -0.6(5) . . . . ?
Ru01 P0A C0 C1 -71(3) . . . . ?
Ru01 P0A C0 C3 99(3) . . . . ?
Ru01 P0A C00Z C00W 124.9(5) . . . . ?
Ru01 P0A C00Z C016 -56.8(5) . . . . ?
Ru01 P0A C011 C010 -27.4(6) . . . . ?
Ru01 P0A C011 C01L 156.0(5) . . . . ?
Ru01 P0A C1O C1L 110(3) . . . . ?
Ru01 P0A C1O C1N -66(4) . . . . ?
Ru01 P0B C00H C00M 52.0(5) . . . . ?
Ru01 P0B C00H C00V -132.8(5) . . . . ?
Ru01 P0B C00X C01C 73.5(6) . . . . ?
Ru01 P0B C00X C01N -96.0(5) . . . . ?
Ru01 P0B C012 C018 10.5(7) . . . . ?
Ru01 P0B C012 C01R -170.9(5) . . . . ?
Ru02 Cl05 C01G C01V 175.0(5) . . . . ?
Ru02 Cl05 C01G C02C -0.9(7) . . . . ?
Ru02 P09 C00P C013 -102.8(6) . . . . ?
Ru02 P09 C00P C01D 69.2(6) . . . . ?
Ru02 P09 C00R C00I 13.3(6) . . . . ?
Ru02 P09 C00R C01K -166.7(4) . . . . ?
Ru02 P09 C00Y C015 -124.7(6) . . . . ?
Ru02 P09 C00Y C01B 55.2(5) . . . . ?
Ru02 P0C C019 C7AA -50.6(10) . . . . ?
Ru02 P0C C019 C1C 56.9(8) . . . . ?
Ru02 P0C C019 C5AA 127.6(7) . . . . ?
Ru02 P0C C019 C1D -101.1(7) . . . . ?
Ru02 P0C C02I C00T 12.8(13) . . . . ?
Ru02 P0C C02I C037 -174.5(9) . . . . ?
Ru02 P0C C2BA C3BA 121.8(15) . . . . ?
Ru02 P0C C2BA C7BA -59.9(17) . . . . ?
Ru02 C01F C2 C6 -171.3(9) . . . . ?
Ru02 C01F C02C C01G 2.2(11) . . . . ?
Ru02 C01F C02C C7 165.7(10) . . . . ?
Ru02 C01F C02C C1I -165.1(8) . . . . ?
Ru02 C01F C1P C1H 168.1(9) . . . . ?
Cl04 Ru01 C00S C00K 176.1(6) . . . . ?
Cl04 Ru01 C00S C00L -3.5(4) . . . . ?
Cl05 Ru02 C01F C2 172.1(14) . . . . ?
Cl05 Ru02 C01F C02C -2.2(6) . . . . ?
Cl05 Ru02 C01F C1P -172.8(13) . . . . ?
Cl05 C01G C01V C15 46.3(8) . . . . ?
Cl05 C01G C01V C8 -130.9(7) . . . . ?
Cl05 C01G C01V C13 141.7(11) . . . . ?
Cl05 C01G C01V C14 -53.2(12) . . . . ?
Cl05 C01G C02C C01F -0.5(11) . . . . ?
Cl05 C01G C02C C7 -161.3(11) . . . . ?
Cl05 C01G C02C C1I 161.6(12) . . . . ?
Cl06 Ru02 C01F C2 179.4(13) . . . . ?
Cl06 Ru02 C01F C02C 5.1(15) . . . . ?
Cl06 Ru02 C01F C1P -165.5(14) . . . . ?
Cl07 Ru01 C00S C00K -2.6(5) . . . . ?
Cl07 Ru01 C00S C00L 177.9(4) . . . . ?
Cl08 Ru02 C01F C2 -6.3(14) . . . . ?
Cl08 Ru02 C01F C02C 179.5(6) . . . . ?
Cl08 Ru02 C01F C1P 8.8(13) . . . . ?
P09 Ru02 C01F C2 80.1(14) . . . . ?
P09 Ru02 C01F C02C -94.2(6) . . . . ?
P09 Ru02 C01F C1P 95.2(13) . . . . ?
P09 C00P C013 C01W 173.6(6) . . . . ?
P09 C00P C01D C021 -175.0(6) . . . . ?
P09 C00R C01K C023 -179.6(5) . . . . ?
P09 C00Y C015 C01P 178.2(6) . . . . ?
P09 C00Y C01B C01A -177.7(5) . . . . ?
P0A Ru01 C00S C00K -90.2(5) . . . . ?
P0A Ru01 C00S C00L 90.3(4) . . . . ?
P0A C0 C1 C4 168(3) . . . . ?
P0A C0 C3 C5 -172.6(19) . . . . ?
P0A C00Z C016 C01Y -177.8(5) . . . . ?
P0A C011 C01L C022 175.5(6) . . . . ?
P0B Ru01 C00S C00K 84.8(5) . . . . ?
P0B Ru01 C00S C00L -94.7(4) . . . . ?
P0B C00H C00M C01U 175.9(5) . . . . ?
P0B C00H C00V C01S -176.4(6) . . . . ?
P0B C00X C01C C020 -172.7(6) . . . . ?
P0B C00X C01N C02S 170.5(6) . . . . ?
P0B C012 C018 C01X 179.0(6) . . . . ?
P0B C012 C01R C029 -179.4(6) . . . . ?
P0C Ru02 C01F C2 -95.9(14) . . . . ?
P0C Ru02 C01F C02C 89.9(6) . . . . ?
P0C Ru02 C01F C1P -80.8(13) . . . . ?
P0C C019 C7AA C1B 174.4(11) . . . . ?
P0C C019 C1C C2AA -170.0(8) . . . . ?
P0C C019 C5AA C6AA -173.7(10) . . . . ?
P0C C019 C1D C4AA 171.1(11) . . . . ?
P0C C02I C037 C036 -177.5(11) . . . . ?
P0C C2BA C3BA C4BA -178.6(13) . . . . ?
P0C C2BA C7BA C6BA 178.8(13) . . . . ?
C00H P0B C00X C01C -52.6(6) . . . . ?
C00H P0B C00X C01N 137.9(5) . . . . ?
C00H P0B C012 C018 139.3(6) . . . . ?
C00H P0B C012 C01R -42.1(6) . . . . ?
C00H C00M C01U C01Z -0.2(10) . . . . ?
C00H C00V C01S C01Z 1.7(11) . . . . ?
C00I C00R C01K C023 0.3(10) . . . . ?
C00I C01Q C02G C023 -1.0(12) . . . . ?
C00J C01E C025 C02D 1.0(12) . . . . ?
C00J C02F C02L C02D -0.9(12) . . . . ?
C00K C014 C024 C01J 175.9(7) . . . . ?
C00L C00N C014 C00K 1.2(7) . . . . ?
C00L C00N C014 C024 177.8(6) . . . . ?
C00L C00N C017 C01H -177.7(7) . . . . ?
C00M C00H C00V C01S -1.2(10) . . . . ?
C00M C01U C01Z C01S 0.6(11) . . . . ?
C00N C00L C00S Ru01 -176.7(4) . . . . ?
C00N C00L C00S C00K 3.6(6) . . . . ?
C00N C00L C00U Cl04 179.4(5) . . . . ?
C00N C00L C00U C00J -0.2(12) . . . . ?
C00N C014 C024 C01J 0.0(10) . . . . ?
C00N C017 C01H C01J 0.6(11) . . . . ?
C0 P0A C00Z C00W 4.4(13) . . . . ?
C0 P0A C00Z C016 -177.3(12) . . . . ?
C0 P0A C011 C010 95.9(17) . . . . ?
C0 P0A C011 C01L -80.7(17) . . . . ?
C0 P0A C1O C1L 141(28) . . . . ?
C0 P0A C1O C1N -35(22) . . . . ?
C0 C1 C4 C9 3(4) . . . . ?
C0 C3 C5 C9 5(4) . . . . ?
C00P P09 C00R C00I -111.2(6) . . . . ?
C00P P09 C00R C01K 68.8(6) . . . . ?
C00P P09 C00Y C015 -1.2(7) . . . . ?
C00P P09 C00Y C01B 178.7(5) . . . . ?
C00P C013 C01W C02J 0.6(11) . . . . ?
C00P C01D C021 C02J 2.3(11) . . . . ?
C1 C0 C3 C5 -3(5) . . . . ?
C1 C4 C9 C5 -1(3) . . . . ?
C00R P09 C00P C013 26.5(7) . . . . ?
C00R P09 C00P C01D -161.6(6) . . . . ?
C00R P09 C00Y C015 105.7(6) . . . . ?
C00R P09 C00Y C01B -74.4(5) . . . . ?
C00R C00I C01Q C02G 0.9(11) . . . . ?
C00R C01K C023 C02G -0.4(11) . . . . ?
C00S C00K C014 C00N 1.1(7) . . . . ?
C00S C00K C014 C024 -175.2(7) . . . . ?
C00S C00L C00N C014 -3.0(7) . . . . ?
C00S C00L C00N C017 175.0(6) . . . . ?
C00S C00L C00U Cl04 -1.9(7) . . . . ?
C00S C00L C00U C00J 178.5(6) . . . . ?
C00T C026 C034 C036 -7.8(16) . . . . ?
C00T C026 C03H C038 9.3(17) . . . . ?
C00T C02I C037 C036 -4(2) . . . . ?
C00U C00J C01E C025 180.0(6) . . . . ?
C00U C00J C02F C02L 179.9(7) . . . . ?
C00U C00L C00N C014 175.8(6) . . . . ?
C00U C00L C00N C017 -6.2(12) . . . . ?
C00U C00L C00S Ru01 4.3(8) . . . . ?
C00U C00L C00S C00K -175.3(6) . . . . ?
C00V C00H C00M C01U 0.5(9) . . . . ?
C00V C01S C01Z C01U -1.3(11) . . . . ?
C00W C00Z C016 C01Y 0.6(10) . . . . ?
C00W C02A C02E C01Y 1.6(11) . . . . ?
C00X P0B C00H C00M 174.2(5) . . . . ?
C00X P0B C00H C00V -10.7(6) . . . . ?
C00X P0B C012 C018 -111.8(6) . . . . ?
C00X P0B C012 C01R 66.8(6) . . . . ?
C00X C01C C020 C027 3.2(12) . . . . ?
C00X C01N C02S C027 1.8(13) . . . . ?
C00Y P09 C00P C013 132.0(6) . . . . ?
C00Y P09 C00P C01D -56.1(7) . . . . ?
C00Y P09 C00R C00I 139.9(5) . . . . ?
C00Y P09 C00R C01K -40.2(5) . . . . ?
C00Y C015 C01P C01I 0.6(13) . . . . ?
C00Z P0A C0 C1 52(3) . . . . ?
C00Z P0A C0 C3 -138(3) . . . . ?
C00Z P0A C011 C010 -153.4(5) . . . . ?
C00Z P0A C011 C01L 30.0(6) . . . . ?
C00Z P0A C1O C1L -123(3) . . . . ?
C00Z P0A C1O C1N 61(3) . . . . ?
C00Z C00W C02A C02E -2.1(11) . . . . ?
C00Z C016 C01Y C02E -1.1(10) . . . . ?
C010 C011 C01L C022 -1.1(11) . . . . ?
C011 P0A C0 C1 160(3) . . . . ?
C011 P0A C0 C3 -30(3) . . . . ?
C011 P0A C00Z C00W -105.8(6) . . . . ?
C011 P0A C00Z C016 72.5(5) . . . . ?
C011 P0A C1O C1L -18(3) . . . . ?
C011 P0A C1O C1N 166(3) . . . . ?
C011 C010 C01T C01O -0.4(11) . . . . ?
C011 C01L C022 C01O 0.2(12) . . . . ?
C012 P0B C00H C00M -78.6(5) . . . . ?
C012 P0B C00H C00V 96.6(6) . . . . ?
C012 P0B C00X C01C -158.3(5) . . . . ?
C012 P0B C00X C01N 32.3(6) . . . . ?
C012 C018 C01X C02M -1.4(13) . . . . ?
C012 C01R C029 C02M 1.9(12) . . . . ?
C013 C00P C01D C021 -3.0(11) . . . . ?
C013 C01W C02J C021 -1.2(11) . . . . ?
C014 C00K C00S Ru01 177.6(4) . . . . ?
C014 C00K C00S C00L -2.9(6) . . . . ?
C014 C00N C017 C01H 0.2(10) . . . . ?
C015 C00Y C01B C01A 2.2(10) . . . . ?
C016 C01Y C02E C02A 0.1(11) . . . . ?
C017 C00N C014 C00K -177.1(6) . . . . ?
C017 C00N C014 C024 -0.5(10) . . . . ?
C017 C01H C01J C024 -1.1(13) . . . . ?
C018 C012 C01R C029 -0.7(11) . . . . ?
C018 C01X C02M C029 2.6(14) . . . . ?
C019 P0C C02I C00T -122.6(10) . . . . ?
C019 P0C C02I C037 50.1(12) . . . . ?
C019 P0C C2BA C3BA -106.7(16) . . . . ?
C019 P0C C2BA C7BA 71.6(16) . . . . ?
C019 C1C C2AA C3AA 6(2) . . . . ?
C019 C5AA C6AA C1E -3(2) . . . . ?
C019 C1D C4AA C3AA -5(2) . . . . ?
C01A C01I C01P C015 0.0(13) . . . . ?
C01B C00Y C015 C01P -1.7(11) . . . . ?
C01B C01A C01I C01P 0.5(12) . . . . ?
C01C C00X C01N C02S 0.7(10) . . . . ?
C01C C020 C027 C02S -0.6(13) . . . . ?
C01D C00P C013 C01W 1.5(11) . . . . ?
C01D C021 C02J C01W -0.2(11) . . . . ?
C01E C00J C00U Cl04 79.1(7) . . . . ?
C01E C00J C00U C00L -101.3(8) . . . . ?
C01E C00J C02F C02L 1.7(11) . . . . ?
C01E C025 C02D C02L -0.3(13) . . . . ?
C01F C2 C6 C7 4(2) . . . . ?
C01F C2 C6 C10 173.4(18) . . . . ?
C01F C02C C7 C6 12.7(17) . . . . ?
C01F C02C C7 C035 -172(2) . . . . ?
C01F C02C C1I C039 177.5(16) . . . . ?
C01F C02C C1I C1H -8.4(15) . . . . ?
C01G C01V C15 C19 -177.2(7) . . . . ?
C01G C01V C8 C12 177.2(7) . . . . ?
C01G C01V C13 C16 179.6(14) . . . . ?
C01G C01V C14 C0AA -179.9(15) . . . . ?
C01G C02C C7 C6 174.6(12) . . . . ?
C01G C02C C7 C035 -10(3) . . . . ?
C01G C02C C1I C039 14(3) . . . . ?
C01G C02C C1I C1H -172.3(13) . . . . ?
C01H C01J C024 C014 0.8(12) . . . . ?
C01I C01A C01B C00Y -1.6(10) . . . . ?
C01K C023 C02G C01Q 0.7(12) . . . . ?
C01N C00X C01C C020 -3.2(10) . . . . ?
C01Q C00I C00R P09 179.4(5) . . . . ?
C01Q C00I C00R C01K -0.6(10) . . . . ?
C01R C012 C018 C01X 0.5(11) . . . . ?
C01R C029 C02M C01X -2.8(13) . . . . ?
C01T C010 C011 P0A -175.4(5) . . . . ?
C01T C010 C011 C01L 1.2(10) . . . . ?
C01T C01O C022 C01L 0.5(12) . . . . ?
C01V C01G C02C C01F -175.3(8) . . . . ?
C01V C01G C02C C7 23.8(18) . . . . ?
C01V C01G C02C C1I -13(2) . . . . ?
C01V C15 C19 C1BA 0.0 . . . . ?
C01V C13 C16 C1BA 0(3) . . . . ?
C01V C14 C0AA C1BA -1(3) . . . . ?
C15 C01V C8 C12 0.0 . . . . ?
C15 C01V C13 C16 -61.8(16) . . . . ?
C15 C01V C14 C0AA 59.3(18) . . . . ?
C15 C19 C1BA C12 0.0 . . . . ?
C15 C19 C1BA C16 -58.3(9) . . . . ?
C15 C19 C1BA C0AA 58.1(11) . . . . ?
C19 C1BA C12 C8 0.0 . . . . ?
C19 C1BA C16 C13 62.3(19) . . . . ?
C19 C1BA C0AA C14 -58(2) . . . . ?
C1BA C12 C8 C01V 0.0 . . . . ?
C12 C1BA C16 C13 -66.4(19) . . . . ?
C12 C1BA C0AA C14 69(2) . . . . ?
C8 C01V C15 C19 0.0 . . . . ?
C8 C01V C13 C16 64.5(16) . . . . ?
C8 C01V C14 C0AA -67.1(17) . . . . ?
C020 C027 C02S C01N -1.9(14) . . . . ?
C022 C01O C01T C010 -0.5(11) . . . . ?
C025 C02D C02L C02F 0.2(13) . . . . ?
C026 C00T C02I P0C 167.9(8) . . . . ?
C026 C00T C02I C037 -4.8(17) . . . . ?
C026 C00T C8BA P0C -168.1(7) . . . . ?
C026 C00T C8BA C02Y 11.9(18) . . . . ?
C026 C034 C036 C037 0(2) . . . . ?
C2 C01F C02C C01G -173.7(12) . . . . ?
C2 C01F C02C C7 -10.2(15) . . . . ?
C2 C01F C02C C1I 19.0(13) . . . . ?
C2 C01F C1P C1H -61(8) . . . . ?
C2 C6 C7 C02C -10(2) . . . . ?
C2 C6 C7 C035 173.8(19) . . . . ?
C2 C6 C10 C18 -173(2) . . . . ?
C02A C00W C00Z P0A 179.3(5) . . . . ?
C02A C00W C00Z C016 1.0(9) . . . . ?
C3 C0 C1 C4 -1(5) . . . . ?
C3 C5 C9 C4 -3(3) . . . . ?
C02C C01F C2 C6 3.7(17) . . . . ?
C02C C01F C1P C1H -3.4(18) . . . . ?
C02C C01G C01V C15 -138.8(10) . . . . ?
C02C C01G C01V C8 44.1(13) . . . . ?
C02C C01G C01V C13 -43.3(17) . . . . ?
C02C C01G C01V C14 121.7(13) . . . . ?
C02C C7 C035 C17 -175.6(19) . . . . ?
C02F C00J C00U Cl04 -99.2(6) . . . . ?
C02F C00J C00U C00L 80.5(9) . . . . ?
C02F C00J C01E C025 -1.7(11) . . . . ?
C02I P0C C019 C7AA 88.4(11) . . . . ?
C02I P0C C019 C1C -164.1(9) . . . . ?
C02I P0C C019 C5AA -93.4(9) . . . . ?
C02I P0C C019 C1D 37.9(9) . . . . ?
C02I P0C C2BA C3BA 1.1(16) . . . . ?
C02I P0C C2BA C7BA 179.4(17) . . . . ?
C02I C00T C026 C034 10.2(13) . . . . ?
C02I C00T C026 C03H -46.7(15) . . . . ?
C02I C00T C8BA P0C -56(2) . . . . ?
C02I C00T C8BA C02Y 124(3) . . . . ?
C6 C7 C035 C17 -1(3) . . . . ?
C6 C10 C18 C17 3(4) . . . . ?
C7 C02C C1I C039 -71(3) . . . . ?
C7 C02C C1I C1H 103(3) . . . . ?
C7 C6 C10 C18 -5(3) . . . . ?
C7 C035 C17 C18 -1(3) . . . . ?
C02Y C038 C03H C026 -1(2) . . . . ?
C10 C6 C7 C02C 179.6(16) . . . . ?
C10 C6 C7 C035 3(3) . . . . ?
C034 C026 C03H C038 -83.3(14) . . . . ?
C034 C036 C037 C02I 6(2) . . . . ?
C035 C17 C18 C10 -1(4) . . . . ?
C038 C02Y C8BA P0C 176.1(11) . . . . ?
C038 C02Y C8BA C00T -4(2) . . . . ?
C039 C03D C11 C1A 1(3) . . . . ?
C03D C039 C1I C02C 172.7(15) . . . . ?
C03D C039 C1I C1H -1(3) . . . . ?
C03D C11 C1A C1H 1(3) . . . . ?
C03H C026 C034 C036 107.8(16) . . . . ?
C11 C1A C1H C1I -3(3) . . . . ?
C11 C1A C1H C1P 179(2) . . . . ?
C13 C01V C15 C19 62.8(9) . . . . ?
C13 C01V C8 C12 -66.0(9) . . . . ?
C13 C01V C14 C0AA -15(2) . . . . ?
C14 C01V C15 C19 -58.6(8) . . . . ?
C14 C01V C8 C12 67.6(9) . . . . ?
C14 C01V C13 C16 15(2) . . . . ?
C16 C1BA C12 C8 61.4(9) . . . . ?
C16 C1BA C0AA C14 15(3) . . . . ?
C0AA C1BA C12 C8 -67.5(11) . . . . ?
C0AA C1BA C16 C13 -15(3) . . . . ?
C1A C1H C1I C02C -171.5(15) . . . . ?
C1A C1H C1I C039 3(3) . . . . ?
C1A C1H C1P C01F 175.9(17) . . . . ?
C2BA P0C C019 C7AA 174.4(11) . . . . ?
C2BA P0C C019 C1C -78.1(10) . . . . ?
C2BA P0C C019 C5AA -7.4(9) . . . . ?
C2BA P0C C019 C1D 123.9(9) . . . . ?
C2BA P0C C02I C00T 132.4(13) . . . . ?
C2BA P0C C02I C037 -54.9(13) . . . . ?
C2BA C3BA C4BA C5BA -2(2) . . . . ?
C7AA C019 C1C C2AA -41.1(12) . . . . ?
C7AA C019 C5AA C6AA 4.7(17) . . . . ?
C7AA C019 C1D C4AA 52.9(14) . . . . ?
C7AA C1B C1E C6AA 1(3) . . . . ?
C1C C019 C7AA C1B 48.5(16) . . . . ?
C1C C019 C5AA C6AA -60.5(13) . . . . ?
C1C C019 C1D C4AA 12.7(17) . . . . ?
C2AA C3AA C4AA C1D -2(3) . . . . ?
C5AA C019 C7AA C1B -3.8(19) . . . . ?
C5AA C019 C1C C2AA 83.7(12) . . . . ?
C5AA C019 C1D C4AA -53.8(15) . . . . ?
C5AA C6AA C1E C1B 0(3) . . . . ?
C1D C019 C7AA C1B -97.6(18) . . . . ?
C1D C019 C1C C2AA -13.6(16) . . . . ?
C1D C019 C5AA C6AA 54.0(15) . . . . ?
C4AA C3AA C2AA C1C 2(3) . . . . ?
C1E C1B C7AA C019 1(3) . . . . ?
C6BA C5BA C4BA C3BA 0(2) . . . . ?
C3BA C2BA C7BA C6BA -3(3) . . . . ?
C5BA C6BA C7BA C2BA 1(3) . . . . ?
C1F C9AA C8AA C1AA 3(4) . . . . ?
C1F C0BA C1G P0C 175.6(13) . . . . ?
C1F C0BA C1G C1AA -2(3) . . . . ?
C8AA C1AA C1G P0C 179.1(15) . . . . ?
C8AA C1AA C1G C0BA -4(3) . . . . ?
C8AA C9AA C1F C0BA -9(3) . . . . ?
C7BA C2BA C3BA C4BA 3(2) . . . . ?
C7BA C6BA C5BA C4BA 0(3) . . . . ?
C1G P0C C019 C7AA -168.2(11) . . . . ?
C1G P0C C019 C1C -60.6(10) . . . . ?
C1G P0C C019 C5AA 10.0(9) . . . . ?
C1G P0C C019 C1D 141.3(9) . . . . ?
C1G P0C C02I C00T 131.8(12) . . . . ?
C1G P0C C02I C037 -55.5(13) . . . . ?
C1G P0C C2BA C3BA 179(5) . . . . ?
C1G P0C C2BA C7BA -3(3) . . . . ?
C1G C1AA C8AA C9AA 3(3) . . . . ?
C1G C0BA C1F C9AA 8(3) . . . . ?
C8BA P0C C019 C7AA 72.1(11) . . . . ?
C8BA P0C C019 C1C 179.6(9) . . . . ?
C8BA P0C C019 C5AA -109.7(8) . . . . ?
C8BA P0C C019 C1D 21.6(8) . . . . ?
C8BA P0C C02I C00T -67(2) . . . . ?
C8BA P0C C02I C037 106(3) . . . . ?
C8BA P0C C2BA C3BA -5.4(18) . . . . ?
C8BA P0C C2BA C7BA 172.9(15) . . . . ?
C8BA C00T C026 C034 41.8(13) . . . . ?
C8BA C00T C026 C03H -15.2(15) . . . . ?
C8BA C00T C02I P0C 83(2) . . . . ?
C8BA C00T C02I C037 -90(2) . . . . ?
C8BA C02Y C038 C03H -2(2) . . . . ?
C1I C02C C7 C6 -65(2) . . . . ?
C1I C02C C7 C035 111(3) . . . . ?
C1I C039 C03D C11 -1(3) . . . . ?
C1I C1H C1P C01F -2(2) . . . . ?
C1J C1K C1M C1N 1(3) . . . . ?
C1J C1L C1O P0A -175(2) . . . . ?
C1J C1L C1O C1N 1(4) . . . . ?
C1K C1J C1L C1O -2(3) . . . . ?
C1K C1M C1N C1O -3(4) . . . . ?
C1L C1J C1K C1M 1(2) . . . . ?
C1M C1N C1O P0A 178(3) . . . . ?
C1M C1N C1O C1L 2(5) . . . . ?
C1O P0A C0 C1 138(27) . . . . ?
C1O P0A C0 C3 -52(23) . . . . ?
C1O P0A C00Z C00W -3.6(12) . . . . ?
C1O P0A C00Z C016 174.8(11) . . . . ?
C1O P0A C011 C010 98.7(17) . . . . ?
C1O P0A C011 C01L -77.8(17) . . . . ?
C1P C01F C2 C6 130(9) . . . . ?
C1P C01F C02C C01G 174.4(12) . . . . ?
C1P C01F C02C C7 -22.2(16) . . . . ?
C1P C01F C02C C1I 7.0(14) . . . . ?
C1P C1H C1I C02C 7(2) . . . . ?
C1P C1H C1I C039 -178.6(17) . . . . ?

_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 1.131
_oxdiff_exptl_absorpt_empirical_full_min 0.947
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czw-0104-1
_database_code_depnum_ccdc_archive 'CCDC 2306676'
loop_
_audit_author_name
_audit_author_address
'chu zhenwei'
;xiamen university
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H45 Cl3 P2 Ru, 3(C H2 Cl2)'
_chemical_formula_sum            'C53 H51 Cl9 P2 Ru'
_chemical_formula_weight         1169.99
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.6525(6)
_cell_length_b                   19.3831(8)
_cell_length_c                   19.9677(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.749(5)
_cell_angle_gamma                90
_cell_volume                     5281.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.7810
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  61.00   1.00   10.00    --   24.26 -99.00 -90.00   45
  2  ω    -94.00  36.00   1.00   10.00    --  -22.85 -19.00-180.00  130
  3  ω    -92.00 -31.00   1.00   10.00    --  -22.85 -57.00   0.00   61
  4  ω     57.00  82.00   1.00   10.00    --   24.26 178.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258824000
_diffrn_orient_matrix_UB_12      0.0008049000
_diffrn_orient_matrix_UB_13      -0.0302662000
_diffrn_orient_matrix_UB_21      -0.0263955000
_diffrn_orient_matrix_UB_22      0.0298973000
_diffrn_orient_matrix_UB_23      -0.0101958000
_diffrn_orient_matrix_UB_31      0.0365279000
_diffrn_orient_matrix_UB_32      0.0210748000
_diffrn_orient_matrix_UB_33      0.0156147000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8775
_reflns_number_total             12128
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12128
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+16.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_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
 Cl3A-C1AA
 1.78 with sigma of 0.02
 C1AA-Cl1A
 1.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C01P(H01E,H01H), C1AA(H1AA,H1AB), C0AA(H0AA,H0AB)
4.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C14(H14), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C11(H11), C13(H13), C015(H015), C017(H017), C018(H018), C019(H019),
  C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C12(H12), C01F(H01F),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01Q(H01Q), C01R(H01R)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41568(3) 0.29576(2) 0.67824(2) 0.02074(12) Uani 1 1 d . . . . .
Cl1 Cl 0.38303(9) 0.17799(6) 0.68537(6) 0.0268(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43020(9) 0.41886(6) 0.67411(6) 0.0301(3) Uani 1 1 d . . . . .
Cl2 Cl 0.56346(9) 0.26203(7) 0.60993(7) 0.0337(3) Uani 1 1 d . . . . .
P1 P 0.32070(9) 0.30467(6) 0.57485(6) 0.0228(3) Uani 1 1 d . . . . .
P2 P 0.52386(9) 0.30010(7) 0.77529(6) 0.0250(3) Uani 1 1 d . . . . .
Cl07 Cl 0.7295(2) 0.43831(14) 0.54028(14) 0.1094(10) Uani 1 1 d . . . . .
Cl00 Cl 0.8323(3) 0.3273(3) 0.47950(19) 0.1583(17) Uani 1 1 d . . . . .
C00C C 0.2061(4) 0.3517(3) 0.5869(2) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.2781(4) 0.1756(3) 0.7348(2) 0.0271(10) Uani 1 1 d . . . . .
C1 C 0.3054(3) 0.3014(2) 0.7316(2) 0.0202(9) Uani 1 1 d . . . . .
C00G C 0.3730(3) 0.3487(2) 0.5030(2) 0.0252(10) Uani 1 1 d . . . . .
C00H C 0.2815(4) 0.2218(3) 0.5370(2) 0.0270(10) Uani 1 1 d . . . . .
C2 C 0.2534(3) 0.2393(2) 0.7571(2) 0.0238(10) Uani 1 1 d . . . . .
C00J C 0.5448(4) 0.2160(3) 0.8166(3) 0.0313(11) Uani 1 1 d . . . . .
C10 C 0.1784(3) 0.2629(3) 0.8045(2) 0.0267(10) Uani 1 1 d . . . . .
C00L C 0.4578(4) 0.3884(3) 0.5078(3) 0.0317(11) Uani 1 1 d . . . . .
H00L H 0.493473 0.392001 0.549264 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2522(3) 0.3635(2) 0.7580(2) 0.0247(10) Uani 1 1 d . . . . .
H8A H 0.298252 0.394507 0.782606 0.030 Uiso 1 1 calc R . . . .
H8B H 0.219962 0.389576 0.720867 0.030 Uiso 1 1 calc R . . . .
C9 C 0.1775(4) 0.3351(3) 0.8041(3) 0.0279(10) Uani 1 1 d . . . . .
C00O C 0.6500(4) 0.3302(3) 0.7648(3) 0.0372(13) Uani 1 1 d . . . . .
C00P C 0.3550(4) 0.1757(3) 0.5221(3) 0.0369(12) Uani 1 1 d . . . . .
H00P H 0.421326 0.186645 0.533120 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.5357(4) 0.2063(3) 0.8864(3) 0.0413(14) Uani 1 1 d . . . . .
H00Q H 0.513625 0.242932 0.913766 0.050 Uiso 1 1 calc R . . . .
C00R C 0.4024(4) 0.3384(4) 0.8790(3) 0.0417(14) Uani 1 1 d . . . . .
H00R H 0.373343 0.294254 0.873087 0.050 Uiso 1 1 calc R . . . .
C00S C 0.1958(4) 0.4197(3) 0.5668(3) 0.0356(12) Uani 1 1 d . . . . .
H00S H 0.247291 0.442172 0.544446 0.043 Uiso 1 1 calc R . . . .
C00T C 0.4404(5) 0.4179(3) 0.3907(3) 0.0418(14) Uani 1 1 d . . . . .
H00T H 0.463067 0.441692 0.352561 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1169(4) 0.3715(3) 0.8461(3) 0.0397(13) Uani 1 1 d . . . . .
H14 H 0.116343 0.420503 0.845748 0.048 Uiso 1 1 calc R . . . .
C00V C 0.1308(4) 0.3203(3) 0.6221(3) 0.0373(12) Uani 1 1 d . . . . .
H00V H 0.138601 0.274242 0.637761 0.045 Uiso 1 1 calc R . . . .
C00W C 0.4800(4) 0.3583(3) 0.8399(3) 0.0324(11) Uani 1 1 d . . . . .
C4 C 0.2340(5) 0.1036(3) 0.7422(3) 0.0434(14) Uani 1 1 d . . . . .
C00Y C 0.1847(4) 0.2058(3) 0.5190(3) 0.0356(12) Uani 1 1 d . . . . .
H00Y H 0.134077 0.237900 0.527766 0.043 Uiso 1 1 calc R . . . .
C00Z C 0.4902(4) 0.4231(3) 0.4509(3) 0.0402(13) Uani 1 1 d . . . . .
H00Z H 0.547690 0.450668 0.454349 0.048 Uiso 1 1 calc R . . . .
C010 C 0.5193(5) 0.4238(3) 0.8480(3) 0.0413(14) Uani 1 1 d . . . . .
H010 H 0.571816 0.438143 0.821103 0.050 Uiso 1 1 calc R . . . .
C011 C 0.3238(4) 0.3428(3) 0.4409(3) 0.0385(13) Uani 1 1 d . . . . .
H011 H 0.267112 0.314567 0.436652 0.046 Uiso 1 1 calc R . . . .
C012 C 0.1613(5) 0.1431(3) 0.4882(3) 0.0431(14) Uani 1 1 d . . . . .
H012 H 0.095038 0.131921 0.477152 0.052 Uiso 1 1 calc R . . . .
C11 C 0.1182(4) 0.2268(3) 0.8480(3) 0.0385(13) Uani 1 1 d . . . . .
H11 H 0.118195 0.177807 0.848638 0.046 Uiso 1 1 calc R . . . .
C13 C 0.0570(4) 0.3349(4) 0.8890(3) 0.0473(15) Uani 1 1 d . . . . .
H13 H 0.014580 0.359350 0.917455 0.057 Uiso 1 1 calc R . . . .
C015 C 0.3569(5) 0.3776(4) 0.3856(3) 0.0463(15) Uani 1 1 d . . . . .
H015 H 0.322003 0.373877 0.343842 0.056 Uiso 1 1 calc R . . . .
C7 C 0.2578(6) 0.0781(4) 0.8140(4) 0.070(2) Uani 1 1 d . . . . .
H7A H 0.328647 0.071083 0.819786 0.105 Uiso 1 1 calc GR . . . .
H7B H 0.223696 0.034481 0.821656 0.105 Uiso 1 1 calc GR . . . .
H7C H 0.236244 0.112635 0.846294 0.105 Uiso 1 1 calc GR . . . .
C017 C 0.6727(5) 0.3786(4) 0.7167(3) 0.0485(16) Uani 1 1 d . . . . .
H017 H 0.623285 0.394519 0.685948 0.058 Uiso 1 1 calc R . . . .
C018 C 0.5797(5) 0.1627(3) 0.7790(4) 0.0496(16) Uani 1 1 d . . . . .
H018 H 0.586782 0.168694 0.732180 0.059 Uiso 1 1 calc R . . . .
C019 C 0.1092(5) 0.4550(3) 0.5797(3) 0.0514(17) Uani 1 1 d . . . . .
H019 H 0.101263 0.501462 0.565327 0.062 Uiso 1 1 calc R . . . .
C01A C 0.3321(5) 0.1141(3) 0.4912(3) 0.0473(15) Uani 1 1 d . . . . .
H01A H 0.383157 0.082611 0.481723 0.057 Uiso 1 1 calc R . . . .
C01B C 0.3673(5) 0.3838(5) 0.9273(3) 0.060(2) Uani 1 1 d . . . . .
H01B H 0.315391 0.369782 0.954881 0.072 Uiso 1 1 calc R . . . .
C01C C 0.7230(4) 0.3064(4) 0.8091(4) 0.0547(18) Uani 1 1 d . . . . .
H01C H 0.707853 0.272824 0.841858 0.066 Uiso 1 1 calc R . . . .
C01D C 0.4821(6) 0.4686(4) 0.8952(3) 0.0558(19) Uani 1 1 d . . . . .
H01D H 0.508812 0.513638 0.899987 0.067 Uiso 1 1 calc R . . . .
C12 C 0.0583(4) 0.2641(4) 0.8905(3) 0.0483(15) Uani 1 1 d . . . . .
H12 H 0.018133 0.240162 0.920843 0.058 Uiso 1 1 calc R . . . .
C01F C 0.6051(5) 0.0999(4) 0.8087(4) 0.065(2) Uani 1 1 d . . . . .
H01F H 0.629655 0.063580 0.782063 0.079 Uiso 1 1 calc R . . . .
C01G C 0.4074(6) 0.4485(5) 0.9350(3) 0.067(2) Uani 1 1 d . . . . .
H01G H 0.383397 0.479152 0.967780 0.080 Uiso 1 1 calc R . . . .
C6 C 0.1236(5) 0.1073(3) 0.7267(3) 0.0528(17) Uani 1 1 d . . . . .
H6A H 0.093420 0.140130 0.757165 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.094488 0.061554 0.732590 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.112106 0.122544 0.680296 0.079 Uiso 1 1 calc GR . . . .
C01I C 0.0458(4) 0.3555(4) 0.6341(3) 0.0502(16) Uani 1 1 d . . . . .
H01I H -0.005722 0.333498 0.656819 0.060 Uiso 1 1 calc R . . . .
C01J C 0.5597(5) 0.1426(4) 0.9146(4) 0.0575(19) Uani 1 1 d . . . . .
H01J H 0.551577 0.135212 0.961114 0.069 Uiso 1 1 calc R . . . .
C01K C 0.2360(5) 0.0971(3) 0.4736(3) 0.0478(16) Uani 1 1 d . . . . .
H01K H 0.221350 0.054568 0.451974 0.057 Uiso 1 1 calc R . . . .
C01L C 0.0355(5) 0.4228(4) 0.6131(4) 0.062(2) Uani 1 1 d . . . . .
H01L H -0.023156 0.447154 0.621819 0.075 Uiso 1 1 calc R . . . .
C01M C 0.5948(6) 0.0902(4) 0.8757(4) 0.068(2) Uani 1 1 d . . . . .
H01M H 0.612073 0.047192 0.895560 0.082 Uiso 1 1 calc R . . . .
C01N C 0.7675(6) 0.4038(5) 0.7132(4) 0.077(3) Uani 1 1 d . . . . .
H01N H 0.783263 0.436805 0.680063 0.092 Uiso 1 1 calc R . . . .
C5 C 0.2774(7) 0.0521(3) 0.6923(5) 0.089(3) Uani 1 1 d . . . . .
H5A H 0.265049 0.068696 0.646411 0.133 Uiso 1 1 calc GR . . . .
H5B H 0.246482 0.006883 0.697618 0.133 Uiso 1 1 calc GR . . . .
H5C H 0.348155 0.048009 0.701007 0.133 Uiso 1 1 calc GR . . . .
C01P C 0.7380(8) 0.3491(5) 0.5292(6) 0.110(4) Uani 1 1 d . . . . .
H01E H 0.747521 0.326633 0.573411 0.132 Uiso 1 1 calc R . . . .
H01H H 0.675768 0.331767 0.508672 0.132 Uiso 1 1 calc R . . . .
C01Q C 0.8390(5) 0.3805(6) 0.7586(4) 0.086(3) Uani 1 1 d . . . . .
H01Q H 0.903515 0.398736 0.756953 0.103 Uiso 1 1 calc R . . . .
C01R C 0.8184(5) 0.3318(6) 0.8057(5) 0.083(3) Uani 1 1 d . . . . .
H01R H 0.868488 0.315331 0.835648 0.100 Uiso 1 1 calc R . . . .
Cl1A Cl 0.6475(3) 0.07641(17) 0.52638(18) 0.1489(16) Uani 1 1 d D . . . .
Cl3A Cl 0.5452(4) 0.0166(2) 0.6296(2) 0.210(3) Uani 1 1 d D . . . .
C1AA C 0.5911(11) 0.0809(6) 0.5966(6) 0.144(5) Uani 1 1 d D U . . .
H1AA H 0.638084 0.100825 0.630069 0.172 Uiso 1 1 calc R . . . .
H1AB H 0.537783 0.115137 0.590119 0.172 Uiso 1 1 calc R . . . .
Cl2A Cl -0.0932(5) 0.1930(3) 0.6043(3) 0.204(2) Uani 1 1 d . . . . .
Cl0A Cl -0.1687(3) 0.0950(3) 0.69936(19) 0.1622(16) Uani 1 1 d . . . . .
C0AA C -0.1611(13) 0.1876(9) 0.6803(9) 0.172(6) Uani 1 1 d . U . . .
H0AA H -0.227375 0.207634 0.673538 0.207 Uiso 1 1 calc R . . . .
H0AB H -0.126557 0.212682 0.717220 0.207 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru1 Cl1 2.3311(12) . ?
Ru1 Cl3 2.3958(12) . ?
Ru1 Cl2 2.5547(13) . ?
Ru1 P1 2.4103(13) . ?
Ru1 P2 2.4019(13) . ?
Ru1 C1 1.873(4) . ?
Cl1 C3 1.764(5) . ?
P1 C00C 1.833(5) . ?
P1 C00G 1.834(5) . ?
P1 C00H 1.848(5) . ?
P2 C00J 1.845(5) . ?
P2 C00O 1.836(5) . ?
P2 C00W 1.828(5) . ?
Cl07 C01P 1.748(11) . ?
Cl00 C01P 1.702(9) . ?
C00C C00S 1.383(7) . ?
C00C C00V 1.403(7) . ?
C3 C2 1.358(7) . ?
C3 C4 1.530(7) . ?
C1 C2 1.495(6) . ?
C1 C8 1.510(6) . ?
C00G C00L 1.391(7) . ?
C00G C011 1.396(7) . ?
C00H C00P 1.382(7) . ?
C00H C00Y 1.394(7) . ?
C2 C10 1.487(7) . ?
C00J C00Q 1.416(8) . ?
C00J C018 1.371(8) . ?
C10 C9 1.400(7) . ?
C10 C11 1.401(7) . ?
C00L C00Z 1.403(7) . ?
C8 C9 1.498(7) . ?
C9 C14 1.389(7) . ?
C00O C017 1.384(9) . ?
C00O C01C 1.392(9) . ?
C00P C01A 1.375(8) . ?
C00Q C01J 1.392(8) . ?
C00R C00W 1.390(8) . ?
C00R C01B 1.400(9) . ?
C00S C019 1.397(8) . ?
C00T C00Z 1.368(8) . ?
C00T C015 1.383(9) . ?
C14 C13 1.396(8) . ?
C00V C01I 1.374(8) . ?
C00W C010 1.387(8) . ?
C4 C7 1.542(9) . ?
C4 C6 1.531(9) . ?
C4 C5 1.543(9) . ?
C00Y C012 1.394(8) . ?
C010 C01D 1.390(8) . ?
C011 C015 1.381(8) . ?
C012 C01K 1.391(9) . ?
C11 C12 1.398(8) . ?
C13 C12 1.373(10) . ?
C017 C01N 1.387(9) . ?
C018 C01F 1.393(9) . ?
C019 C01L 1.376(10) . ?
C01A C01K 1.388(9) . ?
C01B C01G 1.376(12) . ?
C01C C01R 1.396(10) . ?
C01D C01G 1.367(11) . ?
C01F C01M 1.362(12) . ?
C01I C01L 1.375(11) . ?
C01J C01M 1.373(11) . ?
C01N C01Q 1.388(13) . ?
C01Q C01R 1.368(13) . ?
Cl1A C1AA 1.623(11) . ?
Cl3A C1AA 1.551(11) . ?
Cl2A C0AA 1.805(16) . ?
Cl0A C0AA 1.840(17) . ?

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
Cl1 Ru1 Cl3 173.48(5) . . ?
Cl1 Ru1 Cl2 86.42(4) . . ?
Cl1 Ru1 P1 91.35(4) . . ?
Cl1 Ru1 P2 95.68(4) . . ?
Cl3 Ru1 Cl2 99.73(4) . . ?
Cl3 Ru1 P1 86.68(4) . . ?
Cl3 Ru1 P2 86.76(4) . . ?
P1 Ru1 Cl2 88.51(4) . . ?
P2 Ru1 Cl2 87.91(4) . . ?
P2 Ru1 P1 171.89(4) . . ?
C1 Ru1 Cl1 82.16(14) . . ?
C1 Ru1 Cl3 91.76(14) . . ?
C1 Ru1 Cl2 168.44(14) . . ?
C1 Ru1 P1 93.55(14) . . ?
C1 Ru1 P2 91.41(14) . . ?
C3 Cl1 Ru1 102.67(17) . . ?
C00C P1 Ru1 111.22(16) . . ?
C00C P1 C00G 103.0(2) . . ?
C00C P1 C00H 104.4(2) . . ?
C00G P1 Ru1 119.46(16) . . ?
C00G P1 C00H 101.5(2) . . ?
C00H P1 Ru1 115.46(16) . . ?
C00J P2 Ru1 114.37(17) . . ?
C00O P2 Ru1 118.33(19) . . ?
C00O P2 C00J 101.5(3) . . ?
C00W P2 Ru1 112.60(16) . . ?
C00W P2 C00J 106.2(3) . . ?
C00W P2 C00O 102.3(3) . . ?
C00S C00C P1 121.0(4) . . ?
C00S C00C C00V 119.3(5) . . ?
C00V C00C P1 119.4(4) . . ?
C2 C3 Cl1 112.0(4) . . ?
C2 C3 C4 134.0(5) . . ?
C4 C3 Cl1 114.0(4) . . ?
C2 C1 Ru1 123.1(3) . . ?
C2 C1 C8 106.5(4) . . ?
C8 C1 Ru1 130.5(3) . . ?
C00L C00G P1 123.1(4) . . ?
C00L C00G C011 118.9(5) . . ?
C011 C00G P1 118.0(4) . . ?
C00P C00H P1 116.5(4) . . ?
C00P C00H C00Y 119.3(5) . . ?
C00Y C00H P1 124.0(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C10 132.2(4) . . ?
C10 C2 C1 108.2(4) . . ?
C00Q C00J P2 122.7(4) . . ?
C018 C00J P2 118.2(5) . . ?
C018 C00J C00Q 118.8(5) . . ?
C9 C10 C2 108.1(4) . . ?
C9 C10 C11 119.8(5) . . ?
C11 C10 C2 132.0(5) . . ?
C00G C00L C00Z 119.4(5) . . ?
C9 C8 C1 105.5(4) . . ?
C10 C9 C8 111.4(4) . . ?
C14 C9 C10 120.6(5) . . ?
C14 C9 C8 127.9(5) . . ?
C017 C00O P2 121.7(5) . . ?
C017 C00O C01C 119.6(6) . . ?
C01C C00O P2 118.6(5) . . ?
C01A C00P C00H 120.1(5) . . ?
C01J C00Q C00J 119.2(6) . . ?
C00W C00R C01B 119.8(7) . . ?
C00C C00S C019 119.5(6) . . ?
C00Z C00T C015 119.5(5) . . ?
C9 C14 C13 119.0(6) . . ?
C01I C00V C00C 120.4(6) . . ?
C00R C00W P2 119.9(5) . . ?
C010 C00W P2 120.9(4) . . ?
C010 C00W C00R 119.1(5) . . ?
C3 C4 C7 108.1(5) . . ?
C3 C4 C6 109.0(5) . . ?
C3 C4 C5 111.6(5) . . ?
C7 C4 C5 108.6(6) . . ?
C6 C4 C7 112.5(5) . . ?
C6 C4 C5 107.1(6) . . ?
C012 C00Y C00H 120.6(5) . . ?
C00T C00Z C00L 121.1(5) . . ?
C00W C010 C01D 120.2(6) . . ?
C015 C011 C00G 120.6(5) . . ?
C01K C012 C00Y 119.4(6) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C13 C14 120.9(6) . . ?
C011 C015 C00T 120.4(6) . . ?
C00O C017 C01N 120.2(7) . . ?
C00J C018 C01F 120.7(7) . . ?
C01L C019 C00S 120.2(6) . . ?
C00P C01A C01K 121.3(6) . . ?
C01G C01B C00R 120.4(7) . . ?
C00O C01C C01R 120.2(8) . . ?
C01G C01D C010 120.7(7) . . ?
C13 C12 C11 120.7(6) . . ?
C01M C01F C018 120.5(7) . . ?
C01D C01G C01B 119.8(6) . . ?
C00V C01I C01L 119.9(6) . . ?
C01M C01J C00Q 120.6(7) . . ?
C01A C01K C012 119.2(5) . . ?
C01I C01L C019 120.6(6) . . ?
C01F C01M C01J 120.1(7) . . ?
C017 C01N C01Q 119.5(8) . . ?
Cl00 C01P Cl07 111.9(5) . . ?
C01R C01Q C01N 121.2(7) . . ?
C01Q C01R C01C 119.3(8) . . ?
Cl3A C1AA Cl1A 122.1(8) . . ?
Cl2A C0AA Cl0A 105.3(9) . . ?

_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 1.052
_oxdiff_exptl_absorpt_empirical_full_min 0.969
