#------------------------------------------------------------------------------
#$Date: 2021-12-21 01:55:10 +0200 (Tue, 21 Dec 2021) $
#$Revision: 271549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709117.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_7709117
loop_
_publ_author_name
'Hüttenschmidt, Mareike'
'Lange, Helge'
'Cordero, Miguel A. Argüello'
'Villinger, Alexander'
'Lochbrunner, Stefan'
'Seidel, Wolfram Willy'
_publ_section_title
;
 Development and application of redox-active cyclometallating ligands
 based on W(II) alkyne complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02393D
_journal_year                    2022
_chemical_formula_moiety
'0.77(C54 H52 Cl1 P4 Ru), 0.23(C54 H52 Cl2 P4 Ru),0.89(C4 H8 O)'
_chemical_formula_sum            'C57.57 H59.14 Cl1.23 O0.89 P4 Ru'
_chemical_formula_weight         1033.77
_chemical_name_systematic
Bis(1,3-diphenylphosphinyl)propane-ruthenium(I)chloride
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.466(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1304(9)
_cell_length_b                   10.5290(7)
_cell_length_c                   35.658(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      2.26
_cell_volume                     4847.7(5)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            106999
_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         30.000
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             2146
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/n-pentane'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         14139
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+14.1107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11797
_reflns_number_total             14139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02393d2.cif
_cod_data_source_block           is_hl357
_cod_original_cell_volume        4847.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709117
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2665(4) 0.9123(4) 0.61189(12) 0.0698(12) Uani 0.893(6) 1 d . U P . .
C55 C 0.2820(5) 1.0223(6) 0.63455(16) 0.0608(13) Uani 0.893(6) 1 d . U P . .
H55A H 0.2356 1.0911 0.6228 0.073 Uiso 0.893(6) 1 calc R U P . .
H55B H 0.3545 1.0517 0.6371 0.073 Uiso 0.893(6) 1 calc R U P . .
C56 C 0.2579(6) 0.9882(6) 0.67376(18) 0.0671(14) Uani 0.893(6) 1 d . U P . .
H56A H 0.3135 1.0183 0.6944 0.081 Uiso 0.893(6) 1 calc R U P . .
H56B H 0.1913 1.0261 0.6773 0.081 Uiso 0.893(6) 1 calc R U P . .
C57 C 0.2521(7) 0.8508(6) 0.6734(2) 0.0828(16) Uani 0.893(6) 1 d . U P . .
H57A H 0.1972 0.8204 0.6870 0.099 Uiso 0.893(6) 1 calc R U P . .
H57B H 0.3190 0.8125 0.6853 0.099 Uiso 0.893(6) 1 calc R U P . .
C58 C 0.2264(6) 0.8205(6) 0.63190(18) 0.0718(15) Uani 0.893(6) 1 d . U P . .
H58A H 0.2557 0.7368 0.6270 0.086 Uiso 0.893(6) 1 calc R U P . .
H58B H 0.1503 0.8165 0.6236 0.086 Uiso 0.893(6) 1 calc R U P . .
Ru01 Ru 0.82956(2) 0.53053(2) 0.62539(2) 0.01062(5) Uani 1 1 d . . . . .
Cl1 Cl 0.92845(6) 0.73952(7) 0.63671(2) 0.01912(14) Uani 1 1 d . . . . .
P1 P 0.84330(5) 0.45695(7) 0.68939(2) 0.01201(13) Uani 1 1 d . . . . .
P2 P 0.67162(6) 0.62937(7) 0.63348(2) 0.01253(14) Uani 1 1 d . . . . .
P3 P 0.79646(5) 0.56951(7) 0.55973(2) 0.01145(13) Uani 1 1 d D . . . .
P4 P 0.99164(5) 0.44350(7) 0.61709(2) 0.01074(13) Uani 1 1 d . . . . .
C1 C 0.7138(2) 0.4426(3) 0.70244(8) 0.0168(6) Uani 1 1 d . . . . .
H1A H 0.6659 0.4028 0.6810 0.020 Uiso 1 1 calc R U . . .
H1B H 0.7186 0.3859 0.7248 0.020 Uiso 1 1 calc R U . . .
C2 C 0.6691(2) 0.5704(3) 0.71182(8) 0.0211(6) Uani 1 1 d . . . . .
H2A H 0.7053 0.5975 0.7374 0.025 Uiso 1 1 calc R U . . .
H2B H 0.5952 0.5580 0.7134 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6766(2) 0.6779(3) 0.68353(8) 0.0167(6) Uani 1 1 d . . . . .
H3A H 0.7423 0.7241 0.6922 0.020 Uiso 1 1 calc R U . . .
H3B H 0.6193 0.7383 0.6844 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8890(2) 0.2938(3) 0.69889(7) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.9916(2) 0.2673(3) 0.71606(8) 0.0183(6) Uani 1 1 d . . . . .
H5 H 1.0375 0.3351 0.7249 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0268(3) 0.1427(3) 0.72028(9) 0.0251(7) Uani 1 1 d . . . . .
H6 H 1.0966 0.1262 0.7317 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9611(3) 0.0429(3) 0.70796(9) 0.0281(7) Uani 1 1 d . . . . .
H7 H 0.9860 -0.0420 0.7101 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8588(3) 0.0678(3) 0.69256(9) 0.0260(7) Uani 1 1 d . . . . .
H8 H 0.8125 -0.0007 0.6851 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8228(3) 0.1917(3) 0.68789(8) 0.0205(6) Uani 1 1 d . . . . .
H9 H 0.7522 0.2071 0.6771 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9068(2) 0.5392(3) 0.73343(7) 0.0144(5) Uani 1 1 d . . . . .
C11 C 0.9101(2) 0.4791(3) 0.76863(8) 0.0208(6) Uani 1 1 d . . . . .
H11 H 0.8876 0.3935 0.7693 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9456(3) 0.5422(3) 0.80259(8) 0.0243(7) Uani 1 1 d . . . . .
H12 H 0.9475 0.5000 0.8263 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9786(3) 0.6677(3) 0.80183(9) 0.0236(7) Uani 1 1 d . . . . .
H13 H 1.0029 0.7118 0.8250 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9756(2) 0.7277(3) 0.76713(8) 0.0199(6) Uani 1 1 d . . . . .
H14 H 0.9982 0.8132 0.7666 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9400(2) 0.6642(3) 0.73308(8) 0.0158(5) Uani 1 1 d . . . . .
H15 H 0.9383 0.7067 0.7095 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6295(2) 0.7863(3) 0.61284(8) 0.0149(5) Uani 1 1 d . . . . .
C17 C 0.7014(2) 0.8852(3) 0.61853(9) 0.0189(6) Uani 1 1 d . . . . .
H17 H 0.7713 0.8676 0.6296 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6723(3) 1.0085(3) 0.60824(9) 0.0236(7) Uani 1 1 d . . . . .
H18 H 0.7225 1.0746 0.6121 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5709(3) 1.0360(3) 0.59239(9) 0.0263(7) Uani 1 1 d . . . . .
H19 H 0.5506 1.1210 0.5860 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4993(3) 0.9389(3) 0.58598(9) 0.0251(7) Uani 1 1 d . . . . .
H20 H 0.4297 0.9573 0.5747 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5279(2) 0.8144(3) 0.59584(8) 0.0190(6) Uani 1 1 d . . . . .
H21 H 0.4780 0.7483 0.5910 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5499(2) 0.5381(3) 0.62411(8) 0.0148(5) Uani 1 1 d . . . . .
C23 C 0.4677(2) 0.5683(3) 0.64252(8) 0.0195(6) Uani 1 1 d . . . . .
H23 H 0.4741 0.6382 0.6596 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3766(2) 0.4978(3) 0.63623(10) 0.0251(7) Uani 1 1 d . . . . .
H24 H 0.3222 0.5183 0.6495 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3654(3) 0.3978(3) 0.61056(10) 0.0266(7) Uani 1 1 d . . . . .
H25 H 0.3031 0.3498 0.6059 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4457(3) 0.3682(3) 0.59172(10) 0.0264(7) Uani 1 1 d . . . . .
H26 H 0.4376 0.3009 0.5737 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5381(3) 0.4361(3) 0.59896(9) 0.0222(6) Uani 1 1 d . . . . .
H27 H 0.5935 0.4124 0.5866 0.027 Uiso 1 1 calc R U . . .
C28 C 0.9052(2) 0.6464(3) 0.54239(8) 0.0150(5) Uani 1 1 d . . . . .
H28A H 0.8826 0.6686 0.5152 0.018 Uiso 1 1 calc R U . . .
H28B H 0.9224 0.7265 0.5567 0.018 Uiso 1 1 calc R U . . .
C29 C 1.0028(2) 0.5659(3) 0.54628(8) 0.0172(6) Uani 1 1 d . . . . .
H29A H 1.0514 0.6072 0.5319 0.021 Uiso 1 1 calc R U . . .
H29B H 0.9842 0.4821 0.5344 0.021 Uiso 1 1 calc R U . . .
C30 C 1.0586(2) 0.5449(3) 0.58732(8) 0.0143(5) Uani 1 1 d . . . . .
H30A H 1.0709 0.6288 0.5999 0.017 Uiso 1 1 calc R U . . .
H30B H 1.1272 0.5068 0.5866 0.017 Uiso 1 1 calc R U . . .
C31 C 0.6913(2) 0.6735(3) 0.53668(7) 0.0142(5) Uani 1 1 d . . . . .
C32 C 0.7086(2) 0.8002(3) 0.52873(9) 0.0184(6) Uani 1 1 d . . . . .
H32 H 0.7754 0.8361 0.5368 0.022 Uiso 1 1 calc R U . . .
C33 C 0.6289(3) 0.8747(3) 0.50912(9) 0.0249(7) Uani 1 1 d . . . . .
H33 H 0.6420 0.9606 0.5033 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5308(3) 0.8246(3) 0.49798(9) 0.0229(7) Uani 1 1 d . . . . .
H34 H 0.4767 0.8761 0.4846 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5115(2) 0.7005(3) 0.50624(8) 0.0196(6) Uani 1 1 d . . . . .
H35 H 0.4438 0.6663 0.4990 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5914(2) 0.6247(3) 0.52532(8) 0.0170(6) Uani 1 1 d . . . . .
H36 H 0.5778 0.5386 0.5307 0.020 Uiso 1 1 calc R U . . .
C37A C 0.7709(4) 0.4314(5) 0.52794(13) 0.0137(10) Uani 0.774(3) 1 d D . P A 1
C38A C 0.7519(5) 0.4479(5) 0.48827(15) 0.0160(9) Uani 0.774(3) 1 d . . P A 1
H38A H 0.7482 0.5312 0.4779 0.019 Uiso 0.774(3) 1 calc R U P A 1
C39A C 0.7385(4) 0.3438(5) 0.46412(13) 0.0187(9) Uani 0.774(3) 1 d . . P A 1
H39A H 0.7243 0.3561 0.4373 0.022 Uiso 0.774(3) 1 calc R U P A 1
C40A C 0.7455(4) 0.2217(5) 0.47892(15) 0.0225(10) Uani 0.774(3) 1 d . . P A 1
H40A H 0.7392 0.1503 0.4624 0.027 Uiso 0.774(3) 1 calc R U P A 1
C41A C 0.7621(3) 0.2048(4) 0.51830(13) 0.0207(9) Uani 0.774(3) 1 d . . P A 1
H41A H 0.7661 0.1215 0.5286 0.025 Uiso 0.774(3) 1 calc R U P A 1
C42A C 0.7727(3) 0.3088(4) 0.54247(12) 0.0163(8) Uani 0.774(3) 1 d . . P A 1
H42A H 0.7813 0.2962 0.5692 0.020 Uiso 0.774(3) 1 calc R U P A 1
C43A C 1.0044(9) 0.2871(9) 0.5962(3) 0.0133(13) Uani 0.774(3) 1 d . . P A 1
C44A C 1.0633(7) 0.2624(9) 0.5679(3) 0.0176(15) Uani 0.774(3) 1 d . . P A 1
H44A H 1.0985 0.3304 0.5583 0.021 Uiso 0.774(3) 1 calc R U P A 1
C45A C 1.0714(6) 0.1409(10) 0.5538(2) 0.0254(16) Uani 0.774(3) 1 d . . P A 1
H45A H 1.1097 0.1268 0.5340 0.030 Uiso 0.774(3) 1 calc R U P A 1
C46A C 1.0240(5) 0.0406(9) 0.5685(3) 0.0269(15) Uani 0.774(3) 1 d . . P A 1
H46A H 1.0304 -0.0428 0.5590 0.032 Uiso 0.774(3) 1 calc R U P A 1
C47A C 0.9671(6) 0.0610(10) 0.5969(3) 0.0244(17) Uani 0.774(3) 1 d . . P A 1
H47A H 0.9350 -0.0082 0.6073 0.029 Uiso 0.774(3) 1 calc R U P A 1
C48A C 0.9570(8) 0.1839(11) 0.6102(3) 0.0181(16) Uani 0.774(3) 1 d . . P A 1
H48A H 0.9166 0.1976 0.6294 0.022 Uiso 0.774(3) 1 calc R U P A 1
Cl2 Cl 0.7386(2) 0.3205(3) 0.61237(9) 0.0176(10) Uani 0.226(3) 1 d . . P A 2
C37B C 0.7763(15) 0.4388(10) 0.5212(4) 0.017(2) Uani 0.226(3) 1 d DG U P A 2
C38B C 0.7397(16) 0.4709(9) 0.4834(4) 0.017(2) Uani 0.226(3) 1 d G U P A 2
H38B H 0.7226 0.5566 0.4766 0.020 Uiso 0.226(3) 1 calc R U P A 2
C39B C 0.7280(13) 0.3777(12) 0.4553(3) 0.017(2) Uani 0.226(3) 1 d G U P A 2
H39B H 0.7030 0.3996 0.4294 0.021 Uiso 0.226(3) 1 calc R U P A 2
C40B C 0.7531(10) 0.2523(10) 0.4651(3) 0.018(2) Uani 0.226(3) 1 d G U P A 2
H40B H 0.7451 0.1885 0.4460 0.021 Uiso 0.226(3) 1 calc R U P A 2
C41B C 0.7897(9) 0.2201(8) 0.5030(3) 0.018(2) Uani 0.226(3) 1 d G U P A 2
H41B H 0.8068 0.1344 0.5097 0.022 Uiso 0.226(3) 1 calc R U P A 2
C42B C 0.8013(10) 0.3134(11) 0.5310(3) 0.017(2) Uani 0.226(3) 1 d G U P A 2
H42B H 0.8264 0.2914 0.5569 0.021 Uiso 0.226(3) 1 calc R U P A 2
C43B C 0.993(3) 0.280(3) 0.5956(11) 0.015(3) Uani 0.226(3) 1 d G U P A 2
C44B C 1.045(2) 0.257(3) 0.5659(10) 0.016(3) Uani 0.226(3) 1 d G U P A 2
H44B H 1.0803 0.3245 0.5558 0.019 Uiso 0.226(3) 1 calc R U P A 2
C45B C 1.0470(17) 0.135(3) 0.5508(8) 0.016(3) Uani 0.226(3) 1 d G U P A 2
H45B H 1.0831 0.1199 0.5304 0.019 Uiso 0.226(3) 1 calc R U P A 2
C46B C 0.9960(14) 0.037(2) 0.5655(8) 0.017(3) Uani 0.226(3) 1 d G U P A 2
H46B H 0.9971 -0.0463 0.5551 0.020 Uiso 0.226(3) 1 calc R U P A 2
C47B C 0.9433(19) 0.060(3) 0.5953(9) 0.014(3) Uani 0.226(3) 1 d G U P A 2
H47B H 0.9084 -0.0079 0.6053 0.017 Uiso 0.226(3) 1 calc R U P A 2
C48B C 0.942(3) 0.181(3) 0.6103(9) 0.015(3) Uani 0.226(3) 1 d G U P A 2
H48B H 0.9056 0.1967 0.6307 0.017 Uiso 0.226(3) 1 calc R U P A 2
C49 C 1.0985(2) 0.4333(3) 0.65881(7) 0.0134(5) Uani 1 1 d . . . . .
C50 C 1.1636(2) 0.3282(3) 0.66581(8) 0.0179(6) Uani 1 1 d . . . . .
H50 H 1.1536 0.2577 0.6489 0.022 Uiso 1 1 calc R U . . .
C51 C 1.2432(2) 0.3261(3) 0.69745(9) 0.0224(6) Uani 1 1 d . . . . .
H51 H 1.2877 0.2544 0.7019 0.027 Uiso 1 1 calc R U . . .
C52 C 1.2582(2) 0.4272(3) 0.72236(9) 0.0256(7) Uani 1 1 d . . . . .
H52 H 1.3118 0.4244 0.7442 0.031 Uiso 1 1 calc R U . . .
C53 C 1.1947(2) 0.5328(3) 0.71543(9) 0.0242(7) Uani 1 1 d . . . . .
H53 H 1.2052 0.6031 0.7324 0.029 Uiso 1 1 calc R U . . .
C54 C 1.1154(2) 0.5360(3) 0.68365(8) 0.0177(6) Uani 1 1 d . . . . .
H54 H 1.0726 0.6091 0.6789 0.021 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
C58 O1 C55 108.2(4) . . ?
O1 C55 C56 107.4(5) . . ?
O1 C55 H55A 110.2 . . ?
C56 C55 H55A 110.2 . . ?
O1 C55 H55B 110.2 . . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C57 C56 C55 104.2(5) . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C56 C57 C58 102.9(6) . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C58 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
O1 C58 C57 109.2(5) . . ?
O1 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
O1 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
P3 Ru01 P2 92.12(3) . . ?
P3 Ru01 P4 87.19(2) . . ?
P2 Ru01 P4 176.72(3) . . ?
P3 Ru01 P1 169.32(3) . . ?
P2 Ru01 P1 86.70(3) . . ?
P4 Ru01 P1 94.57(2) . . ?
P3 Ru01 Cl2 88.50(7) . . ?
P2 Ru01 Cl2 90.68(8) . . ?
P4 Ru01 Cl2 92.50(8) . . ?
P1 Ru01 Cl2 80.91(7) . . ?
P3 Ru01 Cl1 90.21(2) . . ?
P2 Ru01 Cl1 91.91(3) . . ?
P4 Ru01 Cl1 84.89(3) . . ?
P1 Ru01 Cl1 100.43(2) . . ?
Cl2 Ru01 Cl1 177.15(8) . . ?
C4 P1 C1 99.34(13) . . ?
C4 P1 C10 101.54(13) . . ?
C1 P1 C10 96.76(13) . . ?
C4 P1 Ru01 116.55(9) . . ?
C1 P1 Ru01 110.73(9) . . ?
C10 P1 Ru01 127.07(10) . . ?
C22 P2 C3 101.34(13) . . ?
C22 P2 C16 101.92(13) . . ?
C3 P2 C16 95.32(13) . . ?
C22 P2 Ru01 119.70(10) . . ?
C3 P2 Ru01 111.04(10) . . ?
C16 P2 Ru01 123.02(10) . . ?
C31 P3 C37A 99.07(19) . . ?
C31 P3 C28 98.83(13) . . ?
C37A P3 C28 101.9(2) . . ?
C31 P3 C37B 96.4(5) . . ?
C28 P3 C37B 95.1(6) . . ?
C31 P3 Ru01 122.75(9) . . ?
C37A P3 Ru01 117.32(16) . . ?
C28 P3 Ru01 113.48(9) . . ?
C37B P3 Ru01 124.4(4) . . ?
C43A P4 C30 101.4(3) . . ?
C43A P4 C49 99.4(3) . . ?
C30 P4 C49 97.19(12) . . ?
C30 P4 C43B 104.9(11) . . ?
C49 P4 C43B 102.3(12) . . ?
C43A P4 Ru01 123.1(4) . . ?
C30 P4 Ru01 112.33(10) . . ?
C49 P4 Ru01 119.04(9) . . ?
C43B P4 Ru01 118.3(12) . . ?
C2 C1 P1 113.0(2) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 115.6(2) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 P2 115.9(2) . . ?
C2 C3 H3A 108.3 . . ?
P2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
P2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C9 C4 C5 118.0(3) . . ?
C9 C4 P1 120.3(2) . . ?
C5 C4 P1 121.6(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 118.6(3) . . ?
C15 C10 P1 122.0(2) . . ?
C11 C10 P1 119.0(2) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 P2 123.8(2) . . ?
C17 C16 P2 117.6(2) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 P2 120.8(2) . . ?
C23 C22 P2 121.0(2) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.6(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P3 114.6(2) . . ?
C29 C28 H28A 108.6 . . ?
P3 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
P3 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 114.7(2) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 P4 116.13(19) . . ?
C29 C30 H30A 108.3 . . ?
P4 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
P4 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P3 121.7(2) . . ?
C36 C31 P3 120.0(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42A C37A C38A 118.6(4) . . ?
C42A C37A P3 121.1(3) . . ?
C38A C37A P3 120.3(4) . . ?
C39A C38A C37A 120.6(4) . . ?
C39A C38A H38A 119.7 . . ?
C37A C38A H38A 119.7 . . ?
C38A C39A C40A 120.3(4) . . ?
C38A C39A H39A 119.8 . . ?
C40A C39A H39A 119.8 . . ?
C39A C40A C41A 119.3(4) . . ?
C39A C40A H40A 120.3 . . ?
C41A C40A H40A 120.3 . . ?
C42A C41A C40A 120.4(4) . . ?
C42A C41A H41A 119.8 . . ?
C40A C41A H41A 119.8 . . ?
C41A C42A C37A 120.6(4) . . ?
C41A C42A H42A 119.7 . . ?
C37A C42A H42A 119.7 . . ?
C48A C43A C44A 117.1(4) . . ?
C48A C43A P4 118.5(6) . . ?
C44A C43A P4 124.3(5) . . ?
C45A C44A C43A 121.4(4) . . ?
C45A C44A H44A 119.3 . . ?
C43A C44A H44A 119.3 . . ?
C46A C45A C44A 120.0(4) . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C47A 120.1(4) . . ?
C45A C46A H46A 119.9 . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A C48A 119.5(4) . . ?
C46A C47A H47A 120.3 . . ?
C48A C47A H47A 120.3 . . ?
C43A C48A C47A 121.9(4) . . ?
C43A C48A H48A 119.1 . . ?
C47A C48A H48A 119.1 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B P3 119.8(8) . . ?
C42B C37B P3 120.2(8) . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B P4 120.6(17) . . ?
C48B C43B P4 119.4(17) . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
C54 C49 C50 118.8(3) . . ?
C54 C49 P4 118.5(2) . . ?
C50 C49 P4 122.7(2) . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.6(3) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
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
O1 C58 1.363(7) . ?
O1 C55 1.406(6) . ?
C55 C56 1.531(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.449(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.492(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Ru01 P3 2.3386(7) . ?
Ru01 P2 2.3841(8) . ?
Ru01 P4 2.3843(7) . ?
Ru01 P1 2.3856(7) . ?
Ru01 Cl2 2.516(3) . ?
Ru01 Cl1 2.5497(8) . ?
P1 C4 1.831(3) . ?
P1 C1 1.849(3) . ?
P1 C10 1.854(3) . ?
P2 C22 1.842(3) . ?
P2 C3 1.846(3) . ?
P2 C16 1.852(3) . ?
P3 C31 1.835(3) . ?
P3 C37A 1.837(4) . ?
P3 C28 1.843(3) . ?
P3 C37B 1.929(9) . ?
P4 C43A 1.828(9) . ?
P4 C30 1.838(3) . ?
P4 C49 1.853(3) . ?
P4 C43B 1.89(3) . ?
C1 C2 1.529(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.531(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.393(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.387(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.392(4) . ?
C16 C17 1.395(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.521(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.391(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C42A 1.390(6) . ?
C37A C38A 1.402(5) . ?
C38A C39A 1.386(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.386(6) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.393(6) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.384(6) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43A C48A 1.389(6) . ?
C43A C44A 1.401(5) . ?
C44A C45A 1.386(6) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.376(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.380(7) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.393(6) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49 C54 1.390(4) . ?
C49 C50 1.393(4) . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
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
C58 O1 C55 C56 5.9(8) . . . . ?
O1 C55 C56 C57 12.4(8) . . . . ?
C55 C56 C57 C58 -23.8(8) . . . . ?
C55 O1 C58 C57 -21.9(8) . . . . ?
C56 C57 C58 O1 29.4(9) . . . . ?
C4 P1 C1 C2 158.9(2) . . . . ?
C10 P1 C1 C2 56.0(2) . . . . ?
Ru01 P1 C1 C2 -77.9(2) . . . . ?
P1 C1 C2 C3 46.8(3) . . . . ?
C1 C2 C3 P2 30.8(3) . . . . ?
C22 P2 C3 C2 54.7(2) . . . . ?
C16 P2 C3 C2 158.0(2) . . . . ?
Ru01 P2 C3 C2 -73.5(2) . . . . ?
C1 P1 C4 C9 42.3(3) . . . . ?
C10 P1 C4 C9 141.3(2) . . . . ?
Ru01 P1 C4 C9 -76.6(2) . . . . ?
C1 P1 C4 C5 -139.9(2) . . . . ?
C10 P1 C4 C5 -41.0(3) . . . . ?
Ru01 P1 C4 C5 101.2(2) . . . . ?
C9 C4 C5 C6 2.9(4) . . . . ?
P1 C4 C5 C6 -174.9(2) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
C6 C7 C8 C9 2.8(5) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C5 C4 C9 C8 -2.4(4) . . . . ?
P1 C4 C9 C8 175.5(2) . . . . ?
C4 P1 C10 C15 146.5(2) . . . . ?
C1 P1 C10 C15 -112.5(3) . . . . ?
Ru01 P1 C10 C15 10.0(3) . . . . ?
C4 P1 C10 C11 -41.4(3) . . . . ?
C1 P1 C10 C11 59.6(3) . . . . ?
Ru01 P1 C10 C11 -177.93(19) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
P1 C10 C11 C12 -172.4(2) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
P1 C10 C15 C14 172.1(2) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C22 P2 C16 C21 0.7(3) . . . . ?
C3 P2 C16 C21 -102.1(3) . . . . ?
Ru01 P2 C16 C21 138.5(2) . . . . ?
C22 P2 C16 C17 173.3(2) . . . . ?
C3 P2 C16 C17 70.5(2) . . . . ?
Ru01 P2 C16 C17 -48.9(3) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
P2 C16 C17 C18 -171.8(2) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 -1.7(5) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C16 0.8(5) . . . . ?
C17 C16 C21 C20 -1.9(4) . . . . ?
P2 C16 C21 C20 170.7(2) . . . . ?
C3 P2 C22 C27 -148.3(3) . . . . ?
C16 P2 C22 C27 113.7(3) . . . . ?
Ru01 P2 C22 C27 -25.9(3) . . . . ?
C3 P2 C22 C23 30.6(3) . . . . ?
C16 P2 C22 C23 -67.4(3) . . . . ?
Ru01 P2 C22 C23 153.0(2) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
P2 C22 C23 C24 -178.5(2) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
P2 C22 C27 C26 -179.4(3) . . . . ?
C25 C26 C27 C22 -2.6(5) . . . . ?
C31 P3 C28 C29 -163.6(2) . . . . ?
C37A P3 C28 C29 -62.3(3) . . . . ?
C37B P3 C28 C29 -66.2(5) . . . . ?
Ru01 P3 C28 C29 64.8(2) . . . . ?
P3 C28 C29 C30 -69.3(3) . . . . ?
C28 C29 C30 P4 69.1(3) . . . . ?
C43A P4 C30 C29 71.2(4) . . . . ?
C49 P4 C30 C29 172.3(2) . . . . ?
C43B P4 C30 C29 67.5(13) . . . . ?
Ru01 P4 C30 C29 -62.2(2) . . . . ?
C37A P3 C31 C32 -132.6(3) . . . . ?
C28 P3 C31 C32 -29.0(3) . . . . ?
C37B P3 C31 C32 -125.2(6) . . . . ?
Ru01 P3 C31 C32 96.4(2) . . . . ?
C37A P3 C31 C36 45.0(3) . . . . ?
C28 P3 C31 C36 148.6(2) . . . . ?
C37B P3 C31 C36 52.4(6) . . . . ?
Ru01 P3 C31 C36 -86.0(2) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?
P3 C31 C32 C33 176.0(2) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
P3 C31 C36 C35 -177.1(2) . . . . ?
C31 P3 C37A C42A -135.2(4) . . . . ?
C28 P3 C37A C42A 123.7(4) . . . . ?
Ru01 P3 C37A C42A -0.9(5) . . . . ?
C31 P3 C37A C38A 46.5(4) . . . . ?
C28 P3 C37A C38A -54.6(4) . . . . ?
Ru01 P3 C37A C38A -179.1(3) . . . . ?
C42A C37A C38A C39A -2.0(6) . . . . ?
P3 C37A C38A C39A 176.3(4) . . . . ?
C37A C38A C39A C40A -1.2(6) . . . . ?
C38A C39A C40A C41A 2.6(6) . . . . ?
C39A C40A C41A C42A -0.9(6) . . . . ?
C40A C41A C42A C37A -2.4(7) . . . . ?
C38A C37A C42A C41A 3.8(7) . . . . ?
P3 C37A C42A C41A -174.5(3) . . . . ?
C30 P4 C43A C48A -176.5(4) . . . . ?
C49 P4 C43A C48A 84.1(4) . . . . ?
Ru01 P4 C43A C48A -50.0(5) . . . . ?
C30 P4 C43A C44A 6.8(6) . . . . ?
C49 P4 C43A C44A -92.6(5) . . . . ?
Ru01 P4 C43A C44A 133.3(5) . . . . ?
C48A C43A C44A C45A 1.9(6) . . . . ?
P4 C43A C44A C45A 178.7(7) . . . . ?
C43A C44A C45A C46A -2.3(7) . . . . ?
C44A C45A C46A C47A 0.9(8) . . . . ?
C45A C46A C47A C48A 0.8(7) . . . . ?
C44A C43A C48A C47A -0.1(6) . . . . ?
P4 C43A C48A C47A -177.1(7) . . . . ?
C46A C47A C48A C43A -1.2(7) . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
P3 C37B C38B C39B 178.0(13) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
P3 C37B C42B C41B -178.0(13) . . . . ?
C30 P4 C43B C44B 5.1(18) . . . . ?
C49 P4 C43B C44B -95.8(15) . . . . ?
Ru01 P4 C43B C44B 131.2(13) . . . . ?
C30 P4 C43B C48B -176.0(10) . . . . ?
C49 P4 C43B C48B 83.0(13) . . . . ?
Ru01 P4 C43B C48B -49.9(17) . . . . ?
C48B C43B C44B C45B 0.0 . . . . ?
P4 C43B C44B C45B 179(2) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C43B 0.0 . . . . ?
C44B C43B C48B C47B 0.0 . . . . ?
P4 C43B C48B C47B -179(2) . . . . ?
C43A P4 C49 C54 -179.1(4) . . . . ?
C30 P4 C49 C54 78.0(2) . . . . ?
C43B P4 C49 C54 -175.0(12) . . . . ?
Ru01 P4 C49 C54 -42.5(3) . . . . ?
C43A P4 C49 C50 2.2(4) . . . . ?
C30 P4 C49 C50 -100.7(3) . . . . ?
C43B P4 C49 C50 6.3(12) . . . . ?
Ru01 P4 C49 C50 138.8(2) . . . . ?
C54 C49 C50 C51 0.8(4) . . . . ?
P4 C49 C50 C51 179.5(2) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C50 C51 C52 C53 -1.3(5) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
P4 C49 C54 C53 179.9(2) . . . . ?
C52 C53 C54 C49 0.6(5) . . . . ?
