#------------------------------------------------------------------------------
#$Date: 2018-08-07 20:01:17 +0200 (mar 07 de ago de 2018) $
#$Revision: 209453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010074.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_7010074
loop_
_publ_author_name
'Rocchini, Eliana'
'Rigo, Pierluigi'
'Mezzetti, Antonio'
'Stephan, Tim'
'Morris, Robert H.'
'Lough, Alan J.'
'Forde, Cameron E.'
'Fong, Tina P.'
'Drouin, Samantha D.'
_publ_section_title
;
 Synthesis and properties of iron-group hydrido-cyano complexes
 trans-[MH(CN)(L)2], M = Fe, Ru or Os,
 L = diphosphine, and their hydrogen, trifluoroboron and
 triphenylboron isocyanide derivatives of the type
 trans-[MH(CNH)(L)2]O3SCF3, trans-[MH(CNBX3)(L)2], X = F
 or Ph, and trans-[M(H2)(CNBF3)(dppp)2]BF4
 [dppp = Ph2P(CH2)3PPh2]
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3591
_journal_paper_doi               10.1039/b005687l
_journal_year                    2000
_chemical_formula_sum            'C72 H66 B Cl2 N P4 Ru'
_chemical_formula_weight         1251.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.859(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9769(11)
_cell_length_b                   22.955(3)
_cell_length_c                   18.864(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.28
_cell_volume                     6137.2(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13869
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        14.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.8431
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997)'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         13363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                9513
_reflns_number_total             13363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005687l.txt
_cod_data_source_block           s9685
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6137.1(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C72 H H65 B Cl2 N P4 Ru'
_cod_database_code               7010074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.288447(12) 0.443002(7) 0.263622(9) 0.01293(4) Uani 1 1 d . . .
H1RU H 0.4009(15) 0.4487(9) 0.2846(12) 0.016(6) Uiso 1 1 d . . .
P1 P 0.30918(4) 0.51235(2) 0.35728(3) 0.01649(12) Uani 1 1 d . . .
P2 P 0.33250(4) 0.37568(2) 0.36317(3) 0.01689(12) Uani 1 1 d . . .
P3 P 0.25888(4) 0.51153(2) 0.16806(3) 0.01580(12) Uani 1 1 d . . .
P4 P 0.29193(4) 0.38228(2) 0.16445(3) 0.01577(11) Uani 1 1 d . . .
N1 N 0.06389(13) 0.42532(8) 0.22771(10) 0.0184(4) Uani 1 1 d . . .
C1 C 0.38305(17) 0.47943(10) 0.44624(13) 0.0242(5) Uani 1 1 d . . .
H1A H 0.4502 0.4833 0.4499 0.029 Uiso 1 1 calc R . .
H1B H 0.3735 0.5013 0.4885 0.029 Uiso 1 1 calc R . .
C2 C 0.36156(17) 0.41578(10) 0.45383(13) 0.0243(5) Uani 1 1 d . . .
H2A H 0.3077 0.4127 0.4732 0.029 Uiso 1 1 calc R . .
H2B H 0.4169 0.3972 0.4908 0.029 Uiso 1 1 calc R . .
C3 C 0.17813(16) 0.47486(9) 0.08499(12) 0.0209(5) Uani 1 1 d . . .
H3A H 0.1177 0.4654 0.0933 0.025 Uiso 1 1 calc R . .
H3B H 0.1648 0.5004 0.0405 0.025 Uiso 1 1 calc R . .
C4 C 0.22736(17) 0.41898(10) 0.07317(12) 0.0222(5) Uani 1 1 d . . .
H4A H 0.2726 0.4285 0.0466 0.027 Uiso 1 1 calc R . .
H4B H 0.1798 0.3918 0.0413 0.027 Uiso 1 1 calc R . .
C5 C 0.14427(15) 0.43204(8) 0.24041(12) 0.0165(4) Uani 1 1 d . . .
C11 C 0.20672(15) 0.54168(9) 0.37842(12) 0.0198(5) Uani 1 1 d . . .
C12 C 0.16519(19) 0.50858(12) 0.42099(16) 0.0366(6) Uani 1 1 d . . .
H12A H 0.1908 0.4715 0.4391 0.044 Uiso 1 1 calc R . .
C13 C 0.0865(2) 0.52892(14) 0.43759(17) 0.0431(7) Uani 1 1 d . . .
H13A H 0.0590 0.5058 0.4668 0.052 Uiso 1 1 calc R . .
C14 C 0.04862(18) 0.58247(13) 0.41160(15) 0.0368(6) Uani 1 1 d . . .
H14A H -0.0043 0.5967 0.4237 0.044 Uiso 1 1 calc R . .
C15 C 0.08771(18) 0.61555(11) 0.36790(15) 0.0338(6) Uani 1 1 d . . .
H15A H 0.0611 0.6523 0.3495 0.041 Uiso 1 1 calc R . .
C16 C 0.16589(17) 0.59518(10) 0.35073(14) 0.0261(5) Uani 1 1 d . . .
H16A H 0.1916 0.6179 0.3199 0.031 Uiso 1 1 calc R . .
C21 C 0.38205(16) 0.57729(10) 0.35985(12) 0.0204(5) Uani 1 1 d . . .
C22 C 0.37834(17) 0.62635(10) 0.40259(13) 0.0260(5) Uani 1 1 d . . .
H22A H 0.3349 0.6275 0.4297 0.031 Uiso 1 1 calc R . .
C23 C 0.43776(19) 0.67369(11) 0.40583(15) 0.0323(6) Uani 1 1 d . . .
H23A H 0.4341 0.7069 0.4348 0.039 Uiso 1 1 calc R . .
C24 C 0.50169(18) 0.67267(11) 0.36728(14) 0.0316(6) Uani 1 1 d . . .
H24A H 0.5403 0.7057 0.3680 0.038 Uiso 1 1 calc R . .
C25 C 0.50939(18) 0.62342(11) 0.32754(15) 0.0344(6) Uani 1 1 d . . .
H25A H 0.5555 0.6218 0.3028 0.041 Uiso 1 1 calc R . .
C26 C 0.44976(17) 0.57612(11) 0.32359(14) 0.0276(5) Uani 1 1 d . . .
H26A H 0.4553 0.5426 0.2958 0.033 Uiso 1 1 calc R . .
C31 C 0.25348(16) 0.31967(10) 0.37916(13) 0.0213(5) Uani 1 1 d . . .
C32 C 0.26810(17) 0.29880(11) 0.45222(14) 0.0294(6) Uani 1 1 d . . .
H32A H 0.3177 0.3142 0.4931 0.035 Uiso 1 1 calc R . .
C33 C 0.20979(19) 0.25560(11) 0.46432(15) 0.0345(6) Uani 1 1 d . . .
H33A H 0.2190 0.2422 0.5138 0.041 Uiso 1 1 calc R . .
C34 C 0.1386(2) 0.23192(12) 0.40537(16) 0.0385(7) Uani 1 1 d . . .
H34A H 0.0991 0.2024 0.4142 0.046 Uiso 1 1 calc R . .
C35 C 0.12533(19) 0.25153(11) 0.33341(15) 0.0330(6) Uani 1 1 d . . .
H35A H 0.0774 0.2347 0.2925 0.040 Uiso 1 1 calc R . .
C36 C 0.18189(17) 0.29580(10) 0.32065(13) 0.0250(5) Uani 1 1 d . . .
H36A H 0.1711 0.3097 0.2711 0.030 Uiso 1 1 calc R . .
C41 C 0.43941(16) 0.33112(11) 0.37702(12) 0.0236(5) Uani 1 1 d . . .
C42 C 0.43429(19) 0.27093(11) 0.36515(14) 0.0317(6) Uani 1 1 d . . .
H42A H 0.3747 0.2520 0.3498 0.038 Uiso 1 1 calc R . .
C43 C 0.5162(2) 0.23859(14) 0.37578(17) 0.0488(8) Uani 1 1 d . . .
H43A H 0.5124 0.1978 0.3670 0.059 Uiso 1 1 calc R . .
C44 C 0.6029(2) 0.26583(17) 0.39905(17) 0.0542(9) Uani 1 1 d . . .
H44A H 0.6588 0.2437 0.4062 0.065 Uiso 1 1 calc R . .
C45 C 0.60876(19) 0.32524(16) 0.41195(16) 0.0465(8) Uani 1 1 d . . .
H45A H 0.6686 0.3438 0.4289 0.056 Uiso 1 1 calc R . .
C46 C 0.52725(17) 0.35770(13) 0.40013(14) 0.0320(6) Uani 1 1 d . . .
H46A H 0.5316 0.3986 0.4080 0.038 Uiso 1 1 calc R . .
C51 C 0.20178(16) 0.58107(10) 0.17362(12) 0.0201(5) Uani 1 1 d . . .
C52 C 0.25318(17) 0.63321(10) 0.18920(13) 0.0246(5) Uani 1 1 d . . .
H52A H 0.3190 0.6329 0.1965 0.030 Uiso 1 1 calc R . .
C53 C 0.20853(19) 0.68532(10) 0.19406(14) 0.0295(6) Uani 1 1 d . . .
H53A H 0.2439 0.7204 0.2045 0.035 Uiso 1 1 calc R . .
C54 C 0.11288(19) 0.68641(11) 0.18383(15) 0.0332(6) Uani 1 1 d . . .
H54A H 0.0823 0.7223 0.1860 0.040 Uiso 1 1 calc R . .
C55 C 0.06180(18) 0.63507(11) 0.17038(15) 0.0327(6) Uani 1 1 d . . .
H55A H -0.0037 0.6357 0.1644 0.039 Uiso 1 1 calc R . .
C56 C 0.10596(17) 0.58256(10) 0.16564(13) 0.0255(5) Uani 1 1 d . . .
H56A H 0.0705 0.5474 0.1569 0.031 Uiso 1 1 calc R . .
C61 C 0.35184(16) 0.53358(9) 0.12936(12) 0.0191(5) Uani 1 1 d . . .
C62 C 0.44244(16) 0.51058(10) 0.15612(13) 0.0231(5) Uani 1 1 d . . .
H62A H 0.4585 0.4850 0.1980 0.028 Uiso 1 1 calc R . .
C63 C 0.50983(18) 0.52431(11) 0.12271(15) 0.0321(6) Uani 1 1 d . . .
H63A H 0.5716 0.5084 0.1418 0.039 Uiso 1 1 calc R . .
C64 C 0.48655(18) 0.56163(12) 0.06096(15) 0.0358(6) Uani 1 1 d . . .
H64A H 0.5323 0.5712 0.0377 0.043 Uiso 1 1 calc R . .
C65 C 0.39627(18) 0.58457(11) 0.03381(15) 0.0324(6) Uani 1 1 d . . .
H65A H 0.3802 0.6100 -0.0082 0.039 Uiso 1 1 calc R . .
C66 C 0.32924(17) 0.57086(10) 0.06729(13) 0.0256(5) Uani 1 1 d . . .
H66A H 0.2676 0.5868 0.0481 0.031 Uiso 1 1 calc R . .
C71 C 0.23701(15) 0.31018(9) 0.15413(12) 0.0176(4) Uani 1 1 d . . .
C72 C 0.29120(16) 0.26063(9) 0.18201(13) 0.0220(5) Uani 1 1 d . . .
H72A H 0.3578 0.2638 0.2031 0.026 Uiso 1 1 calc R . .
C73 C 0.24789(18) 0.20688(10) 0.17897(15) 0.0303(6) Uani 1 1 d . . .
H73A H 0.2849 0.1733 0.1982 0.036 Uiso 1 1 calc R . .
C74 C 0.15059(18) 0.20197(10) 0.14788(15) 0.0315(6) Uani 1 1 d . . .
H74A H 0.1212 0.1651 0.1460 0.038 Uiso 1 1 calc R . .
C75 C 0.09657(17) 0.25042(11) 0.11973(14) 0.0293(6) Uani 1 1 d . . .
H75A H 0.0301 0.2468 0.0977 0.035 Uiso 1 1 calc R . .
C76 C 0.13947(16) 0.30459(10) 0.12360(13) 0.0232(5) Uani 1 1 d . . .
H76A H 0.1019 0.3381 0.1052 0.028 Uiso 1 1 calc R . .
C81 C 0.40452(15) 0.36243(9) 0.15035(12) 0.0186(5) Uani 1 1 d . . .
C82 C 0.48885(16) 0.36541(10) 0.20766(13) 0.0243(5) Uani 1 1 d . . .
H82A H 0.4898 0.3793 0.2553 0.029 Uiso 1 1 calc R . .
C83 C 0.57337(18) 0.34845(11) 0.19721(15) 0.0308(6) Uani 1 1 d . . .
H83A H 0.6311 0.3505 0.2375 0.037 Uiso 1 1 calc R . .
C84 C 0.57207(18) 0.32854(11) 0.12750(15) 0.0314(6) Uani 1 1 d . . .
H84A H 0.6293 0.3173 0.1198 0.038 Uiso 1 1 calc R . .
C85 C 0.48806(18) 0.32497(10) 0.06920(14) 0.0273(5) Uani 1 1 d . . .
H85A H 0.4875 0.3112 0.0216 0.033 Uiso 1 1 calc R . .
C86 C 0.40423(17) 0.34157(10) 0.08020(13) 0.0236(5) Uani 1 1 d . . .
H86A H 0.3464 0.3388 0.0401 0.028 Uiso 1 1 calc R . .
C91 C -0.07923(15) 0.36460(10) 0.14452(13) 0.0223(5) Uani 1 1 d . . .
C92 C -0.12355(17) 0.31139(10) 0.14807(15) 0.0302(6) Uani 1 1 d . . .
H92A H -0.1289 0.2993 0.1947 0.036 Uiso 1 1 calc R . .
C93 C -0.1602(2) 0.27541(12) 0.08561(18) 0.0422(7) Uani 1 1 d . . .
H93A H -0.1913 0.2402 0.0899 0.051 Uiso 1 1 calc R . .
C94 C -0.1509(2) 0.29126(13) 0.01732(16) 0.0432(7) Uani 1 1 d . . .
H94A H -0.1754 0.2670 -0.0254 0.052 Uiso 1 1 calc R . .
C95 C -0.10553(19) 0.34262(13) 0.01232(15) 0.0373(7) Uani 1 1 d . . .
H95A H -0.0976 0.3535 -0.0339 0.045 Uiso 1 1 calc R . .
C96 C -0.07141(17) 0.37856(11) 0.07453(13) 0.0275(5) Uani 1 1 d . . .
H96A H -0.0415 0.4141 0.0693 0.033 Uiso 1 1 calc R . .
C101 C -0.05686(16) 0.38776(9) 0.29093(13) 0.0211(5) Uani 1 1 d . . .
C102 C -0.14713(18) 0.37293(11) 0.29276(15) 0.0301(6) Uani 1 1 d . . .
H10A H -0.2001 0.3784 0.2490 0.036 Uiso 1 1 calc R . .
C103 C -0.1612(2) 0.35035(12) 0.35692(16) 0.0374(7) Uani 1 1 d . . .
H10B H -0.2229 0.3398 0.3559 0.045 Uiso 1 1 calc R . .
C104 C -0.0864(2) 0.34327(11) 0.42160(16) 0.0387(7) Uani 1 1 d . . .
H10C H -0.0962 0.3280 0.4653 0.046 Uiso 1 1 calc R . .
C105 C 0.0033(2) 0.35859(12) 0.42249(15) 0.0388(7) Uani 1 1 d . . .
H10D H 0.0553 0.3544 0.4671 0.047 Uiso 1 1 calc R . .
C106 C 0.01696(17) 0.38011(11) 0.35812(13) 0.0282(5) Uani 1 1 d . . .
H10E H 0.0791 0.3901 0.3597 0.034 Uiso 1 1 calc R . .
C111 C -0.10466(16) 0.47209(10) 0.18957(13) 0.0217(5) Uani 1 1 d . . .
C112 C -0.07565(17) 0.52358(10) 0.23013(14) 0.0290(5) Uani 1 1 d . . .
H11A H -0.0171 0.5239 0.2697 0.035 Uiso 1 1 calc R . .
C113 C -0.1294(2) 0.57434(11) 0.21459(17) 0.0382(7) Uani 1 1 d . . .
H11B H -0.1073 0.6084 0.2436 0.046 Uiso 1 1 calc R . .
C114 C -0.21496(19) 0.57547(12) 0.15685(17) 0.0378(7) Uani 1 1 d . . .
H11C H -0.2514 0.6102 0.1458 0.045 Uiso 1 1 calc R . .
C115 C -0.24632(19) 0.52551(12) 0.11588(16) 0.0359(6) Uani 1 1 d . . .
H11D H -0.3049 0.5256 0.0764 0.043 Uiso 1 1 calc R . .
C116 C -0.19219(17) 0.47470(11) 0.13222(14) 0.0287(5) Uani 1 1 d . . .
H11E H -0.2154 0.4407 0.1035 0.034 Uiso 1 1 calc R . .
B1 B -0.04487(17) 0.41153(11) 0.21301(14) 0.0195(5) Uani 1 1 d . . .
C1S C 0.7709(2) 0.49729(14) 0.3515(2) 0.0580(9) Uani 1 1 d . . .
H1SA H 0.7846 0.5021 0.3038 0.070 Uiso 1 1 calc R . .
H1SB H 0.8169 0.4691 0.3830 0.070 Uiso 1 1 calc R . .
Cl2 Cl 0.78396(6) 0.56471(3) 0.39790(5) 0.0515(2) Uani 1 1 d . . .
Cl1 Cl 0.65632(7) 0.46984(4) 0.33267(7) 0.0756(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1RU Ru1 C5 177.0(8) . . ?
H1RU Ru1 P1 83.4(7) . . ?
C5 Ru1 P1 96.76(6) . . ?
H1RU Ru1 P3 93.3(7) . . ?
C5 Ru1 P3 89.66(6) . . ?
P1 Ru1 P3 94.08(2) . . ?
H1RU Ru1 P4 87.3(7) . . ?
C5 Ru1 P4 92.84(6) . . ?
P1 Ru1 P4 168.86(2) . . ?
P3 Ru1 P4 80.30(2) . . ?
H1RU Ru1 P2 81.7(7) . . ?
C5 Ru1 P2 95.33(6) . . ?
P1 Ru1 P2 84.78(2) . . ?
P3 Ru1 P2 174.98(2) . . ?
P4 Ru1 P2 99.97(2) . . ?
C11 P1 C21 103.17(10) . . ?
C11 P1 C1 104.49(11) . . ?
C21 P1 C1 97.56(11) . . ?
C11 P1 Ru1 120.10(7) . . ?
C21 P1 Ru1 120.52(7) . . ?
C1 P1 Ru1 107.71(8) . . ?
C31 P2 C41 99.45(10) . . ?
C31 P2 C2 99.59(11) . . ?
C41 P2 C2 102.07(11) . . ?
C31 P2 Ru1 124.10(8) . . ?
C41 P2 Ru1 118.88(7) . . ?
C2 P2 Ru1 109.23(8) . . ?
C51 P3 C61 102.15(10) . . ?
C51 P3 C3 104.87(10) . . ?
C61 P3 C3 99.26(10) . . ?
C51 P3 Ru1 121.42(7) . . ?
C61 P3 Ru1 121.00(8) . . ?
C3 P3 Ru1 104.96(7) . . ?
C71 P4 C81 99.28(9) . . ?
C71 P4 C4 103.15(10) . . ?
C81 P4 C4 101.66(10) . . ?
C71 P4 Ru1 119.78(7) . . ?
C81 P4 Ru1 121.19(7) . . ?
C4 P4 Ru1 109.06(7) . . ?
C5 N1 B1 175.8(2) . . ?
C2 C1 P1 113.44(16) . . ?
C1 C2 P2 112.56(16) . . ?
C4 C3 P3 106.96(15) . . ?
C3 C4 P4 111.80(15) . . ?
N1 C5 Ru1 179.3(2) . . ?
C12 C11 C16 118.3(2) . . ?
C12 C11 P1 119.15(18) . . ?
C16 C11 P1 122.54(17) . . ?
C11 C12 C13 121.0(2) . . ?
C14 C13 C12 120.0(3) . . ?
C13 C14 C15 119.9(2) . . ?
C14 C15 C16 120.3(2) . . ?
C15 C16 C11 120.5(2) . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 P1 119.40(17) . . ?
C22 C21 P1 122.34(17) . . ?
C23 C22 C21 120.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
C23 C24 C25 119.6(2) . . ?
C24 C25 C26 120.2(2) . . ?
C25 C26 C21 121.0(2) . . ?
C36 C31 C32 118.9(2) . . ?
C36 C31 P2 121.46(17) . . ?
C32 C31 P2 119.62(18) . . ?
C33 C32 C31 119.8(2) . . ?
C34 C33 C32 120.8(2) . . ?
C33 C34 C35 119.5(2) . . ?
C34 C35 C36 120.3(2) . . ?
C31 C36 C35 120.7(2) . . ?
C46 C41 C42 118.9(2) . . ?
C46 C41 P2 119.47(19) . . ?
C42 C41 P2 121.66(19) . . ?
C43 C42 C41 120.3(3) . . ?
C44 C43 C42 120.0(3) . . ?
C43 C44 C45 120.2(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 120.7(3) . . ?
C56 C51 C52 118.6(2) . . ?
C56 C51 P3 119.94(18) . . ?
C52 C51 P3 121.44(17) . . ?
C53 C52 C51 120.4(2) . . ?
C54 C53 C52 120.4(2) . . ?
C53 C54 C55 119.8(2) . . ?
C54 C55 C56 120.2(2) . . ?
C55 C56 C51 120.6(2) . . ?
C62 C61 C66 118.6(2) . . ?
C62 C61 P3 121.77(17) . . ?
C66 C61 P3 119.37(17) . . ?
C63 C62 C61 121.1(2) . . ?
C62 C63 C64 119.7(2) . . ?
C65 C64 C63 119.5(2) . . ?
C66 C65 C64 120.7(2) . . ?
C65 C66 C61 120.4(2) . . ?
C76 C71 C72 119.0(2) . . ?
C76 C71 P4 120.18(17) . . ?
C72 C71 P4 120.64(17) . . ?
C73 C72 C71 120.1(2) . . ?
C72 C73 C74 120.2(2) . . ?
C75 C74 C73 120.2(2) . . ?
C74 C75 C76 119.9(2) . . ?
C75 C76 C71 120.6(2) . . ?
C82 C81 C86 118.7(2) . . ?
C82 C81 P4 121.64(17) . . ?
C86 C81 P4 119.62(17) . . ?
C81 C82 C83 121.3(2) . . ?
C84 C83 C82 119.3(2) . . ?
C85 C84 C83 120.3(2) . . ?
C84 C85 C86 120.0(2) . . ?
C85 C86 C81 120.4(2) . . ?
C96 C91 C92 115.5(2) . . ?
C96 C91 B1 119.6(2) . . ?
C92 C91 B1 124.8(2) . . ?
C93 C92 C91 122.5(3) . . ?
C94 C93 C92 119.9(3) . . ?
C95 C94 C93 119.1(3) . . ?
C94 C95 C96 120.3(3) . . ?
C95 C96 C91 122.7(2) . . ?
C106 C101 C102 115.6(2) . . ?
C106 C101 B1 125.0(2) . . ?
C102 C101 B1 119.4(2) . . ?
C103 C102 C101 121.9(3) . . ?
C104 C103 C102 120.4(2) . . ?
C103 C104 C105 119.4(2) . . ?
C104 C105 C106 119.9(3) . . ?
C105 C106 C101 122.8(2) . . ?
C112 C111 C116 115.6(2) . . ?
C112 C111 B1 121.6(2) . . ?
C116 C111 B1 122.5(2) . . ?
C113 C112 C111 122.4(2) . . ?
C114 C113 C112 120.3(3) . . ?
C115 C114 C113 119.0(2) . . ?
C114 C115 C116 120.2(3) . . ?
C115 C116 C111 122.4(2) . . ?
N1 B1 C101 108.29(18) . . ?
N1 B1 C91 108.17(18) . . ?
C101 B1 C91 113.20(19) . . ?
N1 B1 C111 108.54(18) . . ?
C101 B1 C111 108.53(18) . . ?
C91 B1 C111 110.00(18) . . ?
Cl1 C1S Cl2 111.17(18) . . ?
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 H1RU 1.61(2) . ?
Ru1 C5 2.075(2) . ?
Ru1 P1 2.3231(6) . ?
Ru1 P3 2.3247(6) . ?
Ru1 P4 2.3470(6) . ?
Ru1 P2 2.3556(6) . ?
P1 C11 1.834(2) . ?
P1 C21 1.839(2) . ?
P1 C1 1.847(2) . ?
P2 C31 1.837(2) . ?
P2 C41 1.846(2) . ?
P2 C2 1.866(2) . ?
P3 C51 1.830(2) . ?
P3 C61 1.840(2) . ?
P3 C3 1.844(2) . ?
P4 C71 1.830(2) . ?
P4 C81 1.847(2) . ?
P4 C4 1.880(2) . ?
N1 C5 1.159(3) . ?
N1 B1 1.593(3) . ?
C1 C2 1.513(3) . ?
C3 C4 1.531(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.395(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.393(3) . ?
C21 C26 1.395(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.377(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.392(3) . ?
C31 C36 1.379(3) . ?
C31 C32 1.408(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.379(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.393(3) . ?
C41 C46 1.386(3) . ?
C41 C42 1.398(3) . ?
C42 C43 1.392(4) . ?
C43 C44 1.379(5) . ?
C44 C45 1.383(5) . ?
C45 C46 1.385(4) . ?
C51 C56 1.394(3) . ?
C51 C52 1.402(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.382(4) . ?
C54 C55 1.383(4) . ?
C55 C56 1.392(3) . ?
C61 C62 1.390(3) . ?
C61 C66 1.401(3) . ?
C62 C63 1.388(3) . ?
C63 C64 1.396(4) . ?
C64 C65 1.386(4) . ?
C65 C66 1.384(3) . ?
C71 C76 1.392(3) . ?
C71 C72 1.398(3) . ?
C72 C73 1.387(3) . ?
C73 C74 1.388(3) . ?
C74 C75 1.377(4) . ?
C75 C76 1.391(3) . ?
C81 C82 1.373(3) . ?
C81 C86 1.406(3) . ?
C82 C83 1.398(3) . ?
C83 C84 1.386(3) . ?
C84 C85 1.380(4) . ?
C85 C86 1.390(3) . ?
C91 C96 1.400(3) . ?
C91 C92 1.402(3) . ?
C91 B1 1.633(3) . ?
C92 C93 1.398(4) . ?
C93 C94 1.388(4) . ?
C94 C95 1.379(4) . ?
C95 C96 1.390(3) . ?
C101 C106 1.398(3) . ?
C101 C102 1.405(3) . ?
C101 B1 1.631(3) . ?
C102 C103 1.394(3) . ?
C103 C104 1.373(4) . ?
C104 C105 1.383(4) . ?
C105 C106 1.386(3) . ?
C111 C112 1.399(3) . ?
C111 C116 1.406(3) . ?
C111 B1 1.635(3) . ?
C112 C113 1.392(3) . ?
C113 C114 1.389(4) . ?
C114 C115 1.378(4) . ?
C115 C116 1.397(3) . ?
C1S Cl1 1.753(3) . ?
C1S Cl2 1.758(3) . ?
