#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:59:36 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045651.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_7045651
loop_
_publ_author_name
'Du, Jun'
'Kodikara, Mahesh S.'
'Moxey, Graeme J.'
'Morshedi, Mahbod'
'Barlow, Adam'
'Quintana, Cristóbal'
'Wang, Genmiao'
'Stranger, Robert'
'Zhang, Chi'
'Cifuentes, Marie P.'
'Humphrey, Mark G.'
_publ_section_title
;
 Quadratic and cubic hyperpolarizabilities of
 nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4560
_journal_page_last               4571
_journal_paper_doi               10.1039/c8dt00155c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C60 H52 Cl N O2 P4 Ru, C D Cl3'
_chemical_formula_sum            'C61 H52 Cl4 D N O2 P4 Ru'
_chemical_formula_weight         1199.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                117.477(2)
_cell_angle_beta                 95.3545(14)
_cell_angle_gamma                103.8648(14)
_cell_formula_units_Z            1
_cell_length_a                   9.41766(14)
_cell_length_b                   12.8965(2)
_cell_length_c                   13.5842(3)
_cell_measurement_reflns_used    13182
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.2090
_cell_measurement_theta_min      3.7660
_cell_volume                     1380.72(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   91.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 26 omega  100.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 27 omega   57.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   66.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   66.00  113.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 30 omega  127.00  166.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega   40.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 32 omega   45.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 33 omega   76.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 34 omega   43.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 35 omega  109.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 36 omega   97.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 37 omega   55.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 38 omega  122.00  148.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   90.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega  102.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   57.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega  101.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   90.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 44 omega   46.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0750582000
_diffrn_orient_matrix_UB_12      0.1077616000
_diffrn_orient_matrix_UB_13      0.1224066000
_diffrn_orient_matrix_UB_21      0.0454416000
_diffrn_orient_matrix_UB_22      -0.0890211000
_diffrn_orient_matrix_UB_23      0.0328675000
_diffrn_orient_matrix_UB_31      0.1495850000
_diffrn_orient_matrix_UB_32      0.0256997000
_diffrn_orient_matrix_UB_33      -0.0353014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.504
_diffrn_reflns_theta_min         3.934
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.1547
_exptl_crystal_size_mid          0.0953
_exptl_crystal_size_min          0.0408
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+1.1137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5304
_reflns_number_total             5443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM505
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_original_cell_volume        1380.71(5)
_cod_database_code               7045651
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.98
_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
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim Cl1: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: O1(0.5) O2(0.5) N1(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) Cl1(0.5) Cl2(0.5)
 Cl3(0.5) Cl4(0.5) C35(0.5) D35(0.5)
4.a Ternary CH refined with riding coordinates:
 C35(D35)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C4(H4), C5(H5), C7(H7),
 C8(H8)
4.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 1.0000 0.5000 0.01475(8) Uani 1 2 d S T P . .
P1 P 0.39602(5) 1.14197(4) 0.62803(4) 0.01771(11) Uani 1 1 d . . . . .
P2 P 0.28302(5) 0.85329(4) 0.48931(4) 0.01670(11) Uani 1 1 d . . . . .
C9 C 0.4883(2) 1.2356(2) 0.78084(17) 0.0235(4) Uani 1 1 d . . . . .
C10 C 0.4917(3) 1.1780(2) 0.8461(2) 0.0344(5) Uani 1 1 d . . . . .
H10 H 0.4474 1.0931 0.8117 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5609(3) 1.2468(3) 0.9620(2) 0.0414(6) Uani 1 1 d . . . . .
H11 H 0.5616 1.2077 1.0049 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6285(3) 1.3728(3) 1.0138(2) 0.0385(6) Uani 1 1 d . . . . .
H12 H 0.6738 1.4187 1.0915 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6286(3) 1.4304(2) 0.9498(2) 0.0337(5) Uani 1 1 d . . . . .
H13 H 0.6758 1.5150 0.9843 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5584(2) 1.3625(2) 0.83376(19) 0.0261(4) Uani 1 1 d . . . . .
H14 H 0.5584 1.4022 0.7914 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3502(2) 1.25670(18) 0.59799(17) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.2667(2) 1.3279(2) 0.66233(18) 0.0242(4) Uani 1 1 d . . . . .
H16 H 0.2323 1.3156 0.7193 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2347(3) 1.4170(2) 0.6418(2) 0.0280(5) Uani 1 1 d . . . . .
H17 H 0.1790 1.4637 0.6849 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2856(3) 1.4362(2) 0.5570(2) 0.0298(5) Uani 1 1 d . . . . .
H18 H 0.2655 1.4967 0.5441 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3664(3) 1.3650(2) 0.4918(2) 0.0288(5) Uani 1 1 d . . . . .
H19 H 0.3994 1.3768 0.4342 0.035 Uiso 1 1 calc R . . . .
C20 C 0.3985(2) 1.2758(2) 0.51239(19) 0.0237(4) Uani 1 1 d . . . . .
H20 H 0.4529 1.2284 0.4682 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2104(2) 1.05402(19) 0.63071(18) 0.0219(4) Uani 1 1 d . . . . .
H21A H 0.2228 1.0359 0.6922 0.026 Uiso 1 1 calc R . . . .
H21B H 0.1437 1.1035 0.6450 0.026 Uiso 1 1 calc R . . . .
C22 C 0.1406(2) 0.93348(19) 0.51701(17) 0.0208(4) Uani 1 1 d . . . . .
H22A H 0.1152 0.9504 0.4562 0.025 Uiso 1 1 calc R . . . .
H22B H 0.0496 0.8831 0.5216 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2634(2) 0.79783(18) 0.59228(17) 0.0199(4) Uani 1 1 d . . . . .
C24 C 0.1241(2) 0.7171(2) 0.57878(19) 0.0245(4) Uani 1 1 d . . . . .
H24 H 0.0464 0.6882 0.5158 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1010(3) 0.6797(2) 0.6586(2) 0.0285(5) Uani 1 1 d . . . . .
H25 H 0.0084 0.6256 0.6485 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2158(3) 0.7230(2) 0.7533(2) 0.0297(5) Uani 1 1 d . . . . .
H26 H 0.1996 0.6993 0.8074 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3546(3) 0.8017(2) 0.7669(2) 0.0307(5) Uani 1 1 d . . . . .
H27 H 0.4322 0.8297 0.8297 0.037 Uiso 1 1 calc R . . . .
C28 C 0.3785(3) 0.8392(2) 0.68669(18) 0.0244(4) Uani 1 1 d . . . . .
H28 H 0.4720 0.8921 0.6964 0.029 Uiso 1 1 calc R . . . .
C29 C 0.1901(2) 0.70844(19) 0.35491(17) 0.0205(4) Uani 1 1 d . . . . .
C30 C 0.0927(2) 0.7038(2) 0.26759(18) 0.0246(4) Uani 1 1 d . . . . .
H30 H 0.0752 0.7754 0.2769 0.030 Uiso 1 1 calc R . . . .
C31 C 0.0219(3) 0.5926(2) 0.16690(19) 0.0302(5) Uani 1 1 d . . . . .
H31 H -0.0432 0.5904 0.1095 0.036 Uiso 1 1 calc R . . . .
C32 C 0.0474(3) 0.4854(2) 0.15125(19) 0.0323(5) Uani 1 1 d . . . . .
H32 H -0.0010 0.4112 0.0839 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1453(3) 0.4889(2) 0.2365(2) 0.0303(5) Uani 1 1 d . . . . .
H33 H 0.1637 0.4172 0.2258 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2160(2) 0.5995(2) 0.33783(19) 0.0247(4) Uani 1 1 d . . . . .
H34 H 0.2811 0.6011 0.3948 0.030 Uiso 1 1 calc R . . . .
O1 O -0.3050(4) 0.9648(4) -0.0054(3) 0.0450(7) Uani 0.5 1 d . U . A 1
O2 O -0.2750(4) 0.7928(4) -0.1253(3) 0.0454(7) Uani 0.5 1 d . U . A 1
N1 N -0.2361(5) 0.8902(4) -0.0316(4) 0.0397(6) Uani 0.5 1 d . U . A 1
C1 C 0.3574(9) 0.9867(7) 0.3700(6) 0.0206(7) Uani 0.5 1 d . U . A 1
C2 C 0.2635(6) 0.9787(4) 0.2974(4) 0.0221(5) Uani 0.5 1 d . U . A 1
C3 C 0.1428(3) 0.9616(3) 0.2115(2) 0.0249(5) Uani 0.5 1 d . U . A 1
C4 C 0.0625(3) 1.0447(2) 0.2387(2) 0.0261(6) Uani 0.5 1 d G U . A 1
H4 H 0.0915 1.1153 0.3104 0.031 Uiso 0.5 1 calc R . . A 1
C5 C -0.0610(3) 1.0223(3) 0.1586(3) 0.0268(6) Uani 0.5 1 d G U . A 1
H5 H -0.1148 1.0779 0.1768 0.032 Uiso 0.5 1 calc R . . A 1
C6 C -0.1043(3) 0.9168(3) 0.0515(2) 0.0317(5) Uani 0.5 1 d G U . A 1
C7 C -0.0240(3) 0.8337(2) 0.0244(2) 0.0314(6) Uani 0.5 1 d G U . A 1
H7 H -0.0529 0.7631 -0.0473 0.038 Uiso 0.5 1 calc R . . A 1
C8 C 0.0996(3) 0.8561(3) 0.1044(2) 0.0308(6) Uani 0.5 1 d G U . A 1
H8 H 0.1533 0.8005 0.0862 0.037 Uiso 0.5 1 calc R . . A 1
Cl1 Cl 0.32660(15) 0.97582(14) 0.34003(11) 0.0204(3) Uani 0.5 1 d . U . A 2
Cl2 Cl 0.0378(3) 1.0761(2) 0.22016(17) 0.0716(6) Uani 0.5 1 d . . . B 2
Cl3 Cl 0.1577(5) 0.9365(5) 0.0320(3) 0.1507(18) Uani 0.5 1 d . . . B 2
Cl4 Cl -0.1150(3) 0.8127(3) 0.0760(2) 0.1106(11) Uani 0.5 1 d . . . B 2
C35 C 0.0630(11) 0.9330(9) 0.1355(6) 0.078(3) Uani 0.5 1 d . . . B 2
D35 D 0.1262 0.9176 0.1856 0.094 Uiso 0.5 1 calc R . . B 2
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'
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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -4 -2 0.0522 5.3870 -4.3374 -2.0067 -0.3087 0.5650 0.7652
0 -8 3 0.0493 0.2127 -8.1162 3.2844 -0.4566 0.8401 -0.2927
-6 0 4 0.0528 -5.6223 -0.2827 4.1306 0.0531 -0.0946 -0.9941
0 8 -4 0.0432 0.2771 7.9801 -3.5762 0.4430 -0.8153 0.3728
6 1 -2 0.0809 5.6519 1.1431 -1.6535 0.3450 0.1007 0.9332
1 0 -8 0.0141 1.2828 0.4862 -8.0460 -0.8362 -0.2494 0.4884
-6 -1 3 0.0481 -5.6396 -1.1846 3.1391 -0.1667 -0.0476 -0.9849
0 0 8 0.0144 0.2611 -0.1743 7.6061 0.9318 0.2774 -0.2339
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
P1 Ru1 P1 180.0 2_676 .
P1 Ru1 P2 82.852(17) . .
P1 Ru1 P2 82.852(17) 2_676 2_676
P1 Ru1 P2 97.148(17) 2_676 .
P1 Ru1 P2 97.147(17) . 2_676
P1 Ru1 Cl1 90.44(4) 2_676 .
P1 Ru1 Cl1 89.56(4) 2_676 2_676
P1 Ru1 Cl1 90.44(4) . 2_676
P1 Ru1 Cl1 89.56(4) . .
P2 Ru1 P2 180.0 . 2_676
P2 Ru1 Cl1 80.09(4) 2_676 2_676
P2 Ru1 Cl1 99.91(4) . 2_676
P2 Ru1 Cl1 99.91(4) 2_676 .
P2 Ru1 Cl1 80.09(4) . .
C1 Ru1 P1 88.0(2) . .
C1 Ru1 P1 92.0(2) 2_676 .
C1 Ru1 P1 88.0(2) 2_676 2_676
C1 Ru1 P1 92.0(2) . 2_676
C1 Ru1 P2 81.3(2) 2_676 2_676
C1 Ru1 P2 98.7(2) 2_676 .
C1 Ru1 P2 98.7(2) . 2_676
C1 Ru1 P2 81.3(2) . .
C1 Ru1 C1 180.0 2_676 .
Cl1 Ru1 Cl1 180.00(7) . 2_676
C9 P1 Ru1 120.47(7) . .
C9 P1 C15 101.85(10) . .
C9 P1 C21 101.33(10) . .
C15 P1 Ru1 119.71(7) . .
C15 P1 C21 102.53(10) . .
C21 P1 Ru1 108.16(7) . .
C22 P2 Ru1 104.29(7) . .
C23 P2 Ru1 125.34(7) . .
C23 P2 C22 98.61(9) . .
C29 P2 Ru1 120.40(6) . .
C29 P2 C22 104.20(9) . .
C29 P2 C23 100.25(9) . .
C10 C9 P1 119.33(18) . .
C14 C9 P1 122.04(17) . .
C14 C9 C10 118.6(2) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.5(2) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.8 . .
C12 C11 C10 120.3(3) . .
C12 C11 H11 119.8 . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.7(2) . .
C13 C12 H12 120.1 . .
C12 C13 H13 119.8 . .
C12 C13 C14 120.4(2) . .
C14 C13 H13 119.8 . .
C9 C14 C13 120.5(2) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 P1 120.31(16) . .
C20 C15 P1 121.08(16) . .
C20 C15 C16 118.61(19) . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.6(2) . .
C17 C16 H16 119.7 . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.2(2) . .
C18 C17 H17 119.9 . .
C17 C18 H18 120.2 . .
C19 C18 C17 119.6(2) . .
C19 C18 H18 120.2 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.2(2) . .
C20 C19 H19 119.9 . .
C15 C20 C19 120.8(2) . .
C15 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
P1 C21 H21A 109.5 . .
P1 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C22 C21 P1 110.52(13) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
P2 C22 H22A 110.4 . .
P2 C22 H22B 110.4 . .
C21 C22 P2 106.59(14) . .
C21 C22 H22A 110.4 . .
C21 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C24 C23 P2 118.63(16) . .
C28 C23 P2 122.49(16) . .
C28 C23 C24 118.75(19) . .
C23 C24 H24 119.7 . .
C25 C24 C23 120.6(2) . .
C25 C24 H24 119.7 . .
C24 C25 H25 119.9 . .
C26 C25 C24 120.2(2) . .
C26 C25 H25 119.9 . .
C25 C26 H26 120.1 . .
C27 C26 C25 119.8(2) . .
C27 C26 H26 120.1 . .
C26 C27 H27 119.9 . .
C26 C27 C28 120.3(2) . .
C28 C27 H27 119.9 . .
C23 C28 C27 120.4(2) . .
C23 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C30 C29 P2 121.30(16) . .
C30 C29 C34 118.59(19) . .
C34 C29 P2 120.12(16) . .
C29 C30 H30 119.8 . .
C31 C30 C29 120.3(2) . .
C31 C30 H30 119.8 . .
C30 C31 H31 119.7 . .
C32 C31 C30 120.6(2) . .
C32 C31 H31 119.7 . .
C31 C32 H32 120.2 . .
C31 C32 C33 119.7(2) . .
C33 C32 H32 120.2 . .
C32 C33 H33 119.9 . .
C32 C33 C34 120.2(2) . .
C34 C33 H33 119.9 . .
C29 C34 H34 119.7 . .
C33 C34 C29 120.6(2) . .
C33 C34 H34 119.7 . .
O1 N1 O2 122.9(4) . .
O1 N1 C6 118.1(4) . .
O2 N1 C6 119.0(4) . .
C2 C1 Ru1 174.7(7) . .
C1 C2 C3 175.4(6) . .
C4 C3 C2 120.3(3) . .
C4 C3 C8 120.0 . .
C8 C3 C2 119.5(3) . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 N1 120.5(3) . .
C5 C6 C7 120.0 . .
C7 C6 N1 119.4(3) . .
C6 C7 H7 120.0 . .
C6 C7 C8 120.0 . .
C8 C7 H7 120.0 . .
C3 C8 H8 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
Cl2 C35 Cl4 109.8(5) . .
Cl2 C35 D35 107.7 . .
Cl3 C35 Cl2 110.8(6) . .
Cl3 C35 Cl4 112.9(5) . .
Cl3 C35 D35 107.7 . .
Cl4 C35 D35 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.3610(5) 2_676
Ru1 P1 2.3610(5) .
Ru1 P2 2.3695(5) 2_676
Ru1 P2 2.3695(5) .
Ru1 C1 2.030(7) .
Ru1 C1 2.029(7) 2_676
Ru1 Cl1 2.4401(13) .
Ru1 Cl1 2.4402(13) 2_676
P1 C9 1.836(2) .
P1 C15 1.836(2) .
P1 C21 1.856(2) .
P2 C22 1.847(2) .
P2 C23 1.847(2) .
P2 C29 1.833(2) .
C9 C10 1.396(3) .
C9 C14 1.392(3) .
C10 H10 0.9300 .
C10 C11 1.391(3) .
C11 H11 0.9300 .
C11 C12 1.381(4) .
C12 H12 0.9300 .
C12 C13 1.380(4) .
C13 H13 0.9300 .
C13 C14 1.394(3) .
C14 H14 0.9300 .
C15 C16 1.400(3) .
C15 C20 1.389(3) .
C16 H16 0.9300 .
C16 C17 1.390(3) .
C17 H17 0.9300 .
C17 C18 1.388(3) .
C18 H18 0.9300 .
C18 C19 1.385(3) .
C19 H19 0.9300 .
C19 C20 1.393(3) .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.530(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.401(3) .
C23 C28 1.392(3) .
C24 H24 0.9300 .
C24 C25 1.389(3) .
C25 H25 0.9300 .
C25 C26 1.387(4) .
C26 H26 0.9300 .
C26 C27 1.385(4) .
C27 H27 0.9300 .
C27 C28 1.397(3) .
C28 H28 0.9300 .
C29 C30 1.398(3) .
C29 C34 1.400(3) .
C30 H30 0.9300 .
C30 C31 1.390(3) .
C31 H31 0.9300 .
C31 C32 1.383(4) .
C32 H32 0.9300 .
C32 C33 1.387(4) .
C33 H33 0.9300 .
C33 C34 1.391(3) .
C34 H34 0.9300 .
O1 N1 1.224(6) .
O2 N1 1.245(6) .
N1 C6 1.453(4) .
C1 C2 1.210(7) .
C2 C3 1.448(6) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 H4 0.9300 .
C4 C5 1.3900 .
C5 H5 0.9300 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 H7 0.9300 .
C7 C8 1.3900 .
C8 H8 0.9300 .
Cl2 C35 1.757(8) .
Cl3 C35 1.746(9) .
Cl4 C35 1.792(11) .
C35 D35 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Ru1 P1 C9 C10 -67.9(2)
Ru1 P1 C9 C14 110.67(17)
Ru1 P1 C15 C16 169.64(14)
Ru1 P1 C15 C20 -11.1(2)
Ru1 P1 C21 C22 -27.86(16)
Ru1 P2 C22 C21 -54.60(14)
Ru1 P2 C23 C24 175.64(13)
Ru1 P2 C23 C28 -0.2(2)
Ru1 P2 C29 C30 -79.76(18)
Ru1 P2 C29 C34 100.13(16)
P1 C9 C10 C11 -180.0(2)
P1 C9 C14 C13 -179.40(17)
P1 C15 C16 C17 178.46(17)
P1 C15 C20 C19 -178.43(17)
P1 C21 C22 P2 53.19(16)
P2 C23 C24 C25 -175.51(17)
P2 C23 C28 C27 175.14(17)
P2 C29 C30 C31 -179.19(16)
P2 C29 C34 C33 179.59(17)
C9 P1 C15 C16 -54.61(19)
C9 P1 C15 C20 124.68(18)
C9 P1 C21 C22 -155.45(15)
C9 C10 C11 C12 -0.7(4)
C10 C9 C14 C13 -0.9(3)
C10 C11 C12 C13 -0.7(4)
C11 C12 C13 C14 1.2(4)
C12 C13 C14 C9 -0.5(4)
C14 C9 C10 C11 1.4(4)
C15 P1 C9 C10 156.81(19)
C15 P1 C9 C14 -24.7(2)
C15 P1 C21 C22 99.54(15)
C15 C16 C17 C18 -0.1(3)
C16 C15 C20 C19 0.9(3)
C16 C17 C18 C19 1.0(4)
C17 C18 C19 C20 -1.0(4)
C18 C19 C20 C15 0.0(4)
C20 C15 C16 C17 -0.8(3)
C21 P1 C9 C10 51.3(2)
C21 P1 C9 C14 -130.20(18)
C21 P1 C15 C16 50.00(19)
C21 P1 C15 C20 -130.71(18)
C22 P2 C23 C24 61.23(18)
C22 P2 C23 C28 -114.62(18)
C22 P2 C29 C30 36.57(19)
C22 P2 C29 C34 -143.54(17)
C23 P2 C22 C21 75.36(15)
C23 P2 C29 C30 138.27(17)
C23 P2 C29 C34 -41.85(18)
C23 C24 C25 C26 0.5(3)
C24 C23 C28 C27 -0.7(3)
C24 C25 C26 C27 -1.3(4)
C25 C26 C27 C28 1.1(4)
C26 C27 C28 C23 -0.1(4)
C28 C23 C24 C25 0.5(3)
C29 P2 C22 C21 178.31(13)
C29 P2 C23 C24 -45.00(18)
C29 P2 C23 C28 139.15(18)
C29 C30 C31 C32 -0.4(3)
C30 C29 C34 C33 -0.5(3)
C30 C31 C32 C33 -0.5(3)
C31 C32 C33 C34 0.9(3)
C32 C33 C34 C29 -0.4(3)
C34 C29 C30 C31 0.9(3)
O1 N1 C6 C5 1.9(6)
O1 N1 C6 C7 179.8(4)
O2 N1 C6 C5 -177.5(4)
O2 N1 C6 C7 0.5(6)
N1 C6 C7 C8 -178.0(4)
C2 C3 C4 C5 -174.7(3)
C2 C3 C8 C7 174.8(3)
C3 C4 C5 C6 0.0
C4 C3 C8 C7 0.0
C4 C5 C6 N1 177.9(4)
C4 C5 C6 C7 0.0
C5 C6 C7 C8 0.0
C6 C7 C8 C3 0.0
C8 C3 C4 C5 0.0
