#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071974.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_4071974
loop_
_publ_author_name
'Dabb, Serin L.'
'Messerle, Barbara A.'
'Wagler, Jörg'
_publ_section_title
;
 Formation of Metallacyclobutene Complexes via the Addition of Hydrazines
 to Ruthenium Vinylidene Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4657
_journal_paper_doi               10.1021/om800494c
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
'C45 H58 Cl N6 P2 Ru,  C24 H20 B, 3.5(C4 H8 O) '
_chemical_formula_sum            'C83 H106 B Cl N6 O3.5 P2 Ru'
_chemical_formula_weight         1453.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.834(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.5138(9)
_cell_length_b                   19.7724(6)
_cell_length_c                   26.3039(6)
_cell_measurement_reflns_used    5754
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.32
_cell_volume                     15270.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep32 (Farugia)'
_computing_publication_material  'Shelx-97/ciftab(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64105
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         16636
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+5.8314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                11827
_reflns_number_total             16636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800494c_si_004.cif
_cod_data_source_block           sd00301
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C83 H106 B Cl N6 O3.50 P2 Ru'
_cod_database_code               4071974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.509445(7) 0.664841(10) 0.542242(7) 0.01404(6) Uani 1 1 d . . .
Cl1 Cl 0.47449(2) 0.59191(3) 0.47322(2) 0.01883(14) Uani 1 1 d . . .
P1 P 0.53660(2) 0.71645(3) 0.61804(2) 0.01632(14) Uani 1 1 d . . .
P2 P 0.47803(2) 0.75810(3) 0.50124(2) 0.01583(14) Uani 1 1 d . . .
N1 N 0.55012(8) 0.57015(11) 0.55727(9) 0.0169(5) Uani 1 1 d . . .
H1A H 0.5631(10) 0.5559(14) 0.5844(11) 0.020 Uiso 1 1 d . . .
H1B H 0.5363(10) 0.5387(14) 0.5409(11) 0.020 Uiso 1 1 d . . .
N2 N 0.58244(7) 0.59826(11) 0.52568(8) 0.0177(5) Uani 1 1 d . . .
N3 N 0.44465(7) 0.63893(11) 0.57526(8) 0.0176(5) Uani 1 1 d . . .
N4 N 0.40489(7) 0.67615(11) 0.57341(8) 0.0182(5) Uani 1 1 d . . .
N5 N 0.61064(8) 0.51974(12) 0.64750(8) 0.0237(5) Uani 1 1 d . . .
N6 N 0.62513(8) 0.57260(11) 0.67858(8) 0.0232(5) Uani 1 1 d . . .
C1 C 0.56760(8) 0.65862(13) 0.51131(9) 0.0173(5) Uani 1 1 d . . .
C2 C 0.59305(9) 0.69620(13) 0.47337(9) 0.0192(5) Uani 1 1 d . . .
H2A H 0.6260 0.6953 0.4849 0.023 Uiso 1 1 calc R . .
H2B H 0.5831 0.7440 0.4720 0.023 Uiso 1 1 calc R . .
C3 C 0.58504(9) 0.66523(14) 0.41964(9) 0.0210(6) Uani 1 1 d . . .
H3A H 0.6007 0.6210 0.4194 0.025 Uiso 1 1 calc R . .
H3B H 0.5520 0.6573 0.4110 0.025 Uiso 1 1 calc R . .
C4 C 0.60251(9) 0.71116(14) 0.37939(10) 0.0238(6) Uani 1 1 d . . .
H4A H 0.5869 0.7554 0.3800 0.029 Uiso 1 1 calc R . .
H4B H 0.6355 0.7190 0.3882 0.029 Uiso 1 1 calc R . .
C5 C 0.59489(10) 0.68201(16) 0.32569(10) 0.0313(7) Uani 1 1 d . . .
H5A H 0.6106 0.6378 0.3250 0.038 Uiso 1 1 calc R . .
H5B H 0.5619 0.6740 0.3169 0.038 Uiso 1 1 calc R . .
C6 C 0.61220(12) 0.7281(2) 0.28572(12) 0.0480(10) Uani 1 1 d . . .
H6A H 0.5963 0.7716 0.2857 0.072 Uiso 1 1 calc R . .
H6B H 0.6065 0.7071 0.2519 0.072 Uiso 1 1 calc R . .
H6C H 0.6450 0.7354 0.2937 0.072 Uiso 1 1 calc R . .
C9 C 0.61941(9) 0.55551(14) 0.51164(10) 0.0238(6) Uani 1 1 d . . .
H9A H 0.6072 0.5213 0.4870 0.036 Uiso 1 1 calc R . .
H9B H 0.6341 0.5331 0.5422 0.036 Uiso 1 1 calc R . .
H9C H 0.6418 0.5834 0.4962 0.036 Uiso 1 1 calc R . .
C15 C 0.62704(9) 0.46453(14) 0.67216(10) 0.0238(6) Uani 1 1 d . . .
C16 C 0.65163(10) 0.48222(15) 0.71876(11) 0.0281(7) Uani 1 1 d . . .
H16 H 0.6665 0.4522 0.7432 0.034 Uiso 1 1 calc R . .
C17 C 0.64985(10) 0.55148(15) 0.72193(10) 0.0267(6) Uani 1 1 d . . .
C18 C 0.61793(11) 0.39657(14) 0.64934(11) 0.0306(7) Uani 1 1 d . . .
H18A H 0.5982 0.4011 0.6173 0.046 Uiso 1 1 calc R . .
H18B H 0.6029 0.3683 0.6732 0.046 Uiso 1 1 calc R . .
H18C H 0.6468 0.3755 0.6425 0.046 Uiso 1 1 calc R . .
C19 C 0.66843(11) 0.59907(16) 0.76325(11) 0.0370(8) Uani 1 1 d . . .
H19A H 0.6836 0.6370 0.7480 0.056 Uiso 1 1 calc R . .
H19B H 0.6904 0.5751 0.7873 0.056 Uiso 1 1 calc R . .
H19C H 0.6434 0.6162 0.7815 0.056 Uiso 1 1 calc R . .
C20 C 0.61146(9) 0.63988(14) 0.66089(11) 0.0236(6) Uani 1 1 d . . .
H20A H 0.6172 0.6448 0.6247 0.028 Uiso 1 1 calc R . .
H20B H 0.6302 0.6739 0.6810 0.028 Uiso 1 1 calc R . .
C21 C 0.56083(9) 0.65369(13) 0.66591(10) 0.0212(6) Uani 1 1 d . . .
H21A H 0.5574 0.6708 0.7007 0.025 Uiso 1 1 calc R . .
H21B H 0.5436 0.6108 0.6613 0.025 Uiso 1 1 calc R . .
C22 C 0.58365(9) 0.77755(13) 0.62660(10) 0.0214(6) Uani 1 1 d . . .
C23 C 0.61742(9) 0.77729(15) 0.59325(10) 0.0249(6) Uani 1 1 d . . .
H23 H 0.6144 0.7481 0.5644 0.030 Uiso 1 1 calc R . .
C24 C 0.65518(11) 0.81872(17) 0.60133(12) 0.0370(8) Uani 1 1 d . . .
H24 H 0.6777 0.8182 0.5780 0.044 Uiso 1 1 calc R . .
C25 C 0.66015(13) 0.8608(2) 0.64315(14) 0.0517(10) Uani 1 1 d . . .
H25 H 0.6856 0.8902 0.6483 0.062 Uiso 1 1 calc R . .
C26 C 0.62772(14) 0.85986(19) 0.67769(13) 0.0506(10) Uani 1 1 d . . .
H26 H 0.6316 0.8879 0.7072 0.061 Uiso 1 1 calc R . .
C27 C 0.58976(11) 0.81880(14) 0.66986(11) 0.0319(7) Uani 1 1 d . . .
H27 H 0.5678 0.8186 0.6939 0.038 Uiso 1 1 calc R . .
C28 C 0.49196(9) 0.75511(14) 0.65185(9) 0.0212(6) Uani 1 1 d . . .
C29 C 0.46399(10) 0.71407(15) 0.67854(10) 0.0254(6) Uani 1 1 d . . .
H29 H 0.4705 0.6672 0.6825 0.031 Uiso 1 1 calc R . .
C30 C 0.42685(10) 0.74147(18) 0.69930(11) 0.0344(8) Uani 1 1 d . . .
H30 H 0.4079 0.7131 0.7171 0.041 Uiso 1 1 calc R . .
C31 C 0.41699(11) 0.80971(19) 0.69442(11) 0.0413(9) Uani 1 1 d . . .
H31 H 0.3910 0.8279 0.7082 0.050 Uiso 1 1 calc R . .
C32 C 0.44526(12) 0.85126(18) 0.66936(11) 0.0414(9) Uani 1 1 d . . .
H32 H 0.4391 0.8984 0.6667 0.050 Uiso 1 1 calc R . .
C33 C 0.48237(11) 0.82443(15) 0.64821(10) 0.0294(7) Uani 1 1 d . . .
H33 H 0.5016 0.8533 0.6311 0.035 Uiso 1 1 calc R . .
C34 C 0.43415(9) 0.58013(13) 0.59724(9) 0.0187(5) Uani 1 1 d . . .
C35 C 0.38944(9) 0.58100(14) 0.60982(10) 0.0214(6) Uani 1 1 d . . .
H35 H 0.3742 0.5459 0.6259 0.026 Uiso 1 1 calc R . .
C36 C 0.37177(9) 0.64249(14) 0.59440(10) 0.0212(6) Uani 1 1 d . . .
C37 C 0.46606(9) 0.52148(13) 0.60523(10) 0.0226(6) Uani 1 1 d . . .
H37A H 0.4728 0.5038 0.5720 0.034 Uiso 1 1 calc R . .
H37B H 0.4519 0.4859 0.6241 0.034 Uiso 1 1 calc R . .
H37C H 0.4944 0.5363 0.6248 0.034 Uiso 1 1 calc R . .
C38 C 0.32568(9) 0.67177(15) 0.59881(11) 0.0277(6) Uani 1 1 d . . .
H38A H 0.3286 0.7123 0.6203 0.042 Uiso 1 1 calc R . .
H38B H 0.3067 0.6384 0.6143 0.042 Uiso 1 1 calc R . .
H38C H 0.3114 0.6838 0.5647 0.042 Uiso 1 1 calc R . .
C39 C 0.40106(9) 0.74383(13) 0.55166(10) 0.0208(6) Uani 1 1 d . . .
H39A H 0.4198 0.7752 0.5744 0.025 Uiso 1 1 calc R . .
H39B H 0.3690 0.7588 0.5505 0.025 Uiso 1 1 calc R . .
C40 C 0.41628(9) 0.74845(14) 0.49765(10) 0.0202(6) Uani 1 1 d . . .
H40A H 0.4014 0.7876 0.4794 0.024 Uiso 1 1 calc R . .
H40B H 0.4070 0.7070 0.4782 0.024 Uiso 1 1 calc R . .
C41 C 0.48701(9) 0.77309(13) 0.43359(9) 0.0187(6) Uani 1 1 d . . .
C42 C 0.50754(9) 0.83199(14) 0.41770(10) 0.0234(6) Uani 1 1 d . . .
H42 H 0.5194 0.8641 0.4424 0.028 Uiso 1 1 calc R . .
C43 C 0.51090(10) 0.84429(16) 0.36609(11) 0.0297(7) Uani 1 1 d . . .
H43 H 0.5250 0.8846 0.3559 0.036 Uiso 1 1 calc R . .
C44 C 0.49395(10) 0.79834(16) 0.32986(10) 0.0293(7) Uani 1 1 d . . .
H44 H 0.4959 0.8070 0.2946 0.035 Uiso 1 1 calc R . .
C45 C 0.47409(10) 0.73946(16) 0.34498(10) 0.0304(7) Uani 1 1 d . . .
H45 H 0.4628 0.7072 0.3201 0.036 Uiso 1 1 calc R . .
C46 C 0.47053(10) 0.72709(14) 0.39624(10) 0.0244(6) Uani 1 1 d . . .
H46 H 0.4566 0.6865 0.4060 0.029 Uiso 1 1 calc R . .
C47 C 0.48698(9) 0.84394(13) 0.52636(9) 0.0185(5) Uani 1 1 d . . .
C48 C 0.53198(10) 0.86594(14) 0.53865(10) 0.0216(6) Uani 1 1 d . . .
H48 H 0.5565 0.8364 0.5333 0.026 Uiso 1 1 calc R . .
C49 C 0.54124(11) 0.92953(14) 0.55830(10) 0.0276(6) Uani 1 1 d . . .
H49 H 0.5719 0.9436 0.5667 0.033 Uiso 1 1 calc R . .
C50 C 0.50565(12) 0.97302(14) 0.56575(11) 0.0328(7) Uani 1 1 d . . .
H50 H 0.5119 1.0167 0.5798 0.039 Uiso 1 1 calc R . .
C51 C 0.46103(11) 0.95309(14) 0.55283(10) 0.0292(7) Uani 1 1 d . . .
H51 H 0.4367 0.9832 0.5575 0.035 Uiso 1 1 calc R . .
C52 C 0.45186(10) 0.88898(13) 0.53297(10) 0.0223(6) Uani 1 1 d . . .
H52 H 0.4212 0.8757 0.5238 0.027 Uiso 1 1 calc R . .
B1 B 0.28820(11) 0.96199(17) 0.47449(13) 0.0268(7) Uani 1 1 d . . .
C53 C 0.26004(9) 1.01623(16) 0.43508(12) 0.0306(7) Uani 1 1 d . . .
C54 C 0.24099(11) 1.07489(17) 0.45316(14) 0.0432(9) Uani 1 1 d . . .
H54 H 0.2450 1.0840 0.4888 0.052 Uiso 1 1 calc R . .
C55 C 0.21609(11) 1.12104(19) 0.42071(15) 0.0488(10) Uani 1 1 d . . .
H55 H 0.2035 1.1604 0.4345 0.059 Uiso 1 1 calc R . .
C56 C 0.20997(11) 1.1093(2) 0.36917(16) 0.0514(10) Uani 1 1 d . . .
H56 H 0.1936 1.1407 0.3470 0.062 Uiso 1 1 calc R . .
C57 C 0.22765(11) 1.05192(19) 0.34999(15) 0.0459(9) Uani 1 1 d . . .
H57 H 0.2233 1.0432 0.3143 0.055 Uiso 1 1 calc R . .
C58 C 0.25198(10) 1.00635(17) 0.38237(13) 0.0370(8) Uani 1 1 d . . .
H58 H 0.2637 0.9667 0.3680 0.044 Uiso 1 1 calc R . .
C59 C 0.32053(9) 0.91575(15) 0.44037(10) 0.0249(6) Uani 1 1 d . . .
C60 C 0.36569(10) 0.93204(17) 0.43460(11) 0.0303(7) Uani 1 1 d . . .
H60 H 0.3794 0.9690 0.4534 0.036 Uiso 1 1 calc R . .
C61 C 0.39132(10) 0.89589(19) 0.40220(12) 0.0408(9) Uani 1 1 d . . .
H61 H 0.4220 0.9087 0.3994 0.049 Uiso 1 1 calc R . .
C62 C 0.37296(11) 0.84183(18) 0.37418(12) 0.0368(8) Uani 1 1 d . . .
H62 H 0.3905 0.8177 0.3518 0.044 Uiso 1 1 calc R . .
C63 C 0.32873(11) 0.82369(16) 0.37934(12) 0.0344(7) Uani 1 1 d . . .
H63 H 0.3154 0.7864 0.3606 0.041 Uiso 1 1 calc R . .
C64 C 0.30343(10) 0.85989(15) 0.41202(11) 0.0300(7) Uani 1 1 d . . .
H64 H 0.2730 0.8459 0.4152 0.036 Uiso 1 1 calc R . .
C65 C 0.25141(9) 0.91359(14) 0.50021(10) 0.0215(6) Uani 1 1 d . . .
C66 C 0.26426(9) 0.85088(14) 0.52176(10) 0.0244(6) Uani 1 1 d . . .
H66 H 0.2946 0.8358 0.5200 0.029 Uiso 1 1 calc R . .
C67 C 0.23462(10) 0.80971(14) 0.54560(10) 0.0241(6) Uani 1 1 d . . .
H67 H 0.2450 0.7678 0.5600 0.029 Uiso 1 1 calc R . .
C68 C 0.19016(9) 0.82965(14) 0.54838(10) 0.0234(6) Uani 1 1 d . . .
H68 H 0.1697 0.8016 0.5644 0.028 Uiso 1 1 calc R . .
C69 C 0.17572(10) 0.89147(14) 0.52731(11) 0.0260(6) Uani 1 1 d . . .
H69 H 0.1452 0.9059 0.5288 0.031 Uiso 1 1 calc R . .
C70 C 0.20599(9) 0.93203(14) 0.50406(11) 0.0248(6) Uani 1 1 d . . .
H70 H 0.1955 0.9742 0.4901 0.030 Uiso 1 1 calc R . .
C71 C 0.31912(9) 1.00239(14) 0.51971(12) 0.0283(7) Uani 1 1 d . . .
C72 C 0.32555(11) 0.98073(16) 0.57074(12) 0.0355(7) Uani 1 1 d . . .
H72 H 0.3115 0.9399 0.5798 0.043 Uiso 1 1 calc R . .
C73 C 0.35168(13) 1.01654(19) 0.60873(14) 0.0487(9) Uani 1 1 d . . .
H73 H 0.3554 0.9997 0.6427 0.058 Uiso 1 1 calc R . .
C74 C 0.37218(13) 1.07663(19) 0.59705(15) 0.0502(10) Uani 1 1 d . . .
H74 H 0.3892 1.1021 0.6230 0.060 Uiso 1 1 calc R . .
C75 C 0.36762(12) 1.09897(17) 0.54737(15) 0.0460(9) Uani 1 1 d . . .
H75 H 0.3822 1.1396 0.5387 0.055 Uiso 1 1 calc R . .
C76 C 0.34196(10) 1.06277(15) 0.51008(13) 0.0349(7) Uani 1 1 d . . .
H76 H 0.3396 1.0795 0.4760 0.042 Uiso 1 1 calc R . .
O1S O 0.5000 0.55357(17) 0.7500 0.0526(10) Uani 1 2 d S . .
C1S C 0.53926(12) 0.51141(18) 0.75081(14) 0.0444(9) Uani 1 1 d . . .
H1SA H 0.5567 0.5124 0.7850 0.053 Uiso 1 1 calc R . .
H1SB H 0.5594 0.5272 0.7253 0.053 Uiso 1 1 calc R . .
C2S C 0.52246(14) 0.44098(19) 0.73815(14) 0.0571(11) Uani 1 1 d . . .
H2SA H 0.5436 0.4063 0.7539 0.069 Uiso 1 1 calc R . .
H2SB H 0.5178 0.4335 0.7008 0.069 Uiso 1 1 calc R . .
O2S O 0.70302(12) 0.64873(19) 0.56187(15) 0.0657(11) Uani 0.76 1 d PD A 1
C3S C 0.71841(19) 0.5961(3) 0.59708(19) 0.0605(17) Uani 0.76 1 d PD A 1
H3SA H 0.7375 0.5631 0.5805 0.073 Uiso 0.76 1 calc PR A 1
H3SB H 0.6921 0.5719 0.6091 0.073 Uiso 0.76 1 calc PR A 1
C4S C 0.7455(2) 0.6301(4) 0.6405(2) 0.091(3) Uani 0.76 1 d PD A 1
H4SA H 0.7712 0.6013 0.6546 0.109 Uiso 0.76 1 calc PR A 1
H4SB H 0.7263 0.6410 0.6682 0.109 Uiso 0.76 1 calc PR A 1
C5S C 0.7627(2) 0.6945(3) 0.6166(2) 0.0751(19) Uani 0.76 1 d PD A 1
H5SA H 0.7528 0.7352 0.6345 0.090 Uiso 0.76 1 calc PR A 1
H5SB H 0.7963 0.6944 0.6181 0.090 Uiso 0.76 1 calc PR A 1
C6S C 0.74173(19) 0.6929(3) 0.5627(2) 0.0708(17) Uani 0.76 1 d PD A 1
H6SA H 0.7321 0.7388 0.5513 0.085 Uiso 0.76 1 calc PR A 1
H6SB H 0.7638 0.6755 0.5399 0.085 Uiso 0.76 1 calc PR A 1
O2T O 0.6984(4) 0.6304(6) 0.5964(5) 0.0657(11) Uani 0.24 1 d PD B 2
C3T C 0.7207(6) 0.5695(7) 0.6151(7) 0.0605(17) Uani 0.24 1 d PD B 2
H3TA H 0.7353 0.5470 0.5873 0.073 Uiso 0.24 1 calc PR B 2
H3TB H 0.6982 0.5379 0.6274 0.073 Uiso 0.24 1 calc PR B 2
C4T C 0.7557(7) 0.5874(12) 0.6577(7) 0.091(3) Uani 0.24 1 d PD B 2
H4TA H 0.7814 0.5550 0.6609 0.109 Uiso 0.24 1 calc PR B 2
H4TB H 0.7427 0.5913 0.6908 0.109 Uiso 0.24 1 calc PR B 2
C5T C 0.7694(6) 0.6561(9) 0.6374(9) 0.0751(19) Uani 0.24 1 d PD B 2
H5TA H 0.7739 0.6889 0.6659 0.090 Uiso 0.24 1 calc PR B 2
H5TB H 0.7985 0.6518 0.6220 0.090 Uiso 0.24 1 calc PR B 2
C6T C 0.7333(5) 0.6811(7) 0.5982(7) 0.0708(17) Uani 0.24 1 d PD B 2
H6TA H 0.7215 0.7255 0.6084 0.085 Uiso 0.24 1 calc PR B 2
H6TB H 0.7453 0.6859 0.5646 0.085 Uiso 0.24 1 calc PR B 2
O3S O 0.2212(3) 0.8479(4) 0.7178(3) 0.107(2) Uani 0.55 1 d PDU C 1
C7S C 0.2472(3) 0.7990(5) 0.7452(3) 0.0701(19) Uani 0.55 1 d PD C 1
H7S1 H 0.2289 0.7580 0.7506 0.084 Uiso 0.55 1 calc PR C 1
H7S2 H 0.2603 0.8166 0.7787 0.084 Uiso 0.55 1 calc PR C 1
C8S C 0.2834(3) 0.7846(6) 0.7110(4) 0.0602(16) Uani 0.55 1 d PD C 1
H8S1 H 0.2734 0.7496 0.6854 0.072 Uiso 0.55 1 calc PR C 1
H8S2 H 0.3119 0.7694 0.7309 0.072 Uiso 0.55 1 calc PR C 1
C9S C 0.2905(5) 0.8559(7) 0.6840(6) 0.059(3) Uani 0.55 1 d PD C 1
H9S1 H 0.3143 0.8832 0.7037 0.071 Uiso 0.55 1 calc PR C 1
H9S2 H 0.2985 0.8500 0.6487 0.071 Uiso 0.55 1 calc PR C 1
C10S C 0.2444(6) 0.8869(9) 0.6849(8) 0.081(3) Uani 0.55 1 d PD C 1
H10A H 0.2472 0.9341 0.6973 0.097 Uiso 0.55 1 calc PR C 1
H10B H 0.2280 0.8870 0.6502 0.097 Uiso 0.55 1 calc PR C 1
O3T O 0.3068(2) 0.7878(4) 0.7079(3) 0.0602(16) Uani 0.45 1 d PD D 2
C7T C 0.2974(7) 0.8430(9) 0.6758(8) 0.059(3) Uani 0.45 1 d PD D 2
H7T1 H 0.2996 0.8295 0.6399 0.071 Uiso 0.45 1 calc PR D 2
H7T2 H 0.3199 0.8794 0.6847 0.071 Uiso 0.45 1 calc PR D 2
C8T C 0.2505(7) 0.8679(12) 0.6819(10) 0.081(3) Uani 0.45 1 d PD D 2
H8T1 H 0.2285 0.8532 0.6531 0.097 Uiso 0.45 1 calc PR D 2
H8T2 H 0.2497 0.9177 0.6848 0.097 Uiso 0.45 1 calc PR D 2
C9T C 0.2407(6) 0.8320(8) 0.7342(6) 0.107(2) Uani 0.45 1 d PD D 2
H9T1 H 0.2482 0.8625 0.7637 0.128 Uiso 0.45 1 calc PR D 2
H9T2 H 0.2084 0.8180 0.7332 0.128 Uiso 0.45 1 calc PR D 2
C10T C 0.2716(3) 0.7719(6) 0.7371(4) 0.0701(19) Uani 0.45 1 d PD D 2
H10C H 0.2837 0.7629 0.7730 0.084 Uiso 0.45 1 calc PR D 2
H10D H 0.2550 0.7313 0.7233 0.084 Uiso 0.45 1 calc PR D 2
O4S O 0.6793(4) 0.0266(6) 0.7204(4) 0.123(3) Uani 0.40 1 d PDU E 1
C11S C 0.7044(4) 0.0806(7) 0.7359(6) 0.123(3) Uani 0.40 1 d PD E 1
H11A H 0.7168 0.1051 0.7075 0.148 Uiso 0.40 1 calc PR E 1
H11B H 0.7290 0.0699 0.7632 0.148 Uiso 0.40 1 calc PR E 1
C12S C 0.6664(5) 0.1137(7) 0.7544(7) 0.123(3) Uani 0.40 1 d PD E 1
H12A H 0.6626 0.1574 0.7361 0.148 Uiso 0.40 1 calc PR E 1
H12B H 0.6753 0.1246 0.7908 0.148 Uiso 0.40 1 calc PR E 1
C13S C 0.6196(5) 0.0810(8) 0.7516(8) 0.123(3) Uani 0.40 1 d PD E 1
H13A H 0.6048 0.0841 0.7836 0.148 Uiso 0.40 1 calc PR E 1
H13B H 0.5986 0.0952 0.7217 0.148 Uiso 0.40 1 calc PR E 1
C14S C 0.6421(5) 0.0182(8) 0.7449(7) 0.123(3) Uani 0.40 1 d PD E 1
H14A H 0.6509 -0.0024 0.7787 0.148 Uiso 0.40 1 calc PR E 1
H14B H 0.6209 -0.0131 0.7251 0.148 Uiso 0.40 1 calc PR E 1
O4T O 0.6360(3) -0.0157(4) 0.7585(3) 0.0826(16) Uani 0.40 1 d PDU F 2
C11T C 0.6683(4) 0.0294(6) 0.7504(5) 0.0826(16) Uani 0.40 1 d PD F 2
H11C H 0.6787 0.0249 0.7160 0.099 Uiso 0.40 1 calc PR F 2
H11D H 0.6948 0.0267 0.7767 0.099 Uiso 0.40 1 calc PR F 2
C12T C 0.6422(4) 0.0895(6) 0.7553(6) 0.0826(16) Uani 0.40 1 d PD F 2
H12C H 0.6511 0.1226 0.7299 0.099 Uiso 0.40 1 calc PR F 2
H12D H 0.6511 0.1088 0.7896 0.099 Uiso 0.40 1 calc PR F 2
C13T C 0.5906(5) 0.0832(5) 0.7486(5) 0.0826(16) Uani 0.40 1 d PD F 2
H13C H 0.5758 0.0906 0.7803 0.099 Uiso 0.40 1 calc PR F 2
H13D H 0.5756 0.1098 0.7197 0.099 Uiso 0.40 1 calc PR F 2
C14T C 0.5980(4) 0.0138(5) 0.7370(4) 0.0826(16) Uani 0.40 1 d PD F 2
H14C H 0.5717 -0.0124 0.7468 0.099 Uiso 0.40 1 calc PR F 2
H14D H 0.5979 0.0098 0.6994 0.099 Uiso 0.40 1 calc PR F 2
O4U O 0.5107(6) 0.0609(9) 0.7658(7) 0.122(5) Uani 0.20 1 d PDU . 3
C11U C 0.4794(7) 0.0117(14) 0.7606(12) 0.122(5) Uani 0.20 1 d PD G 3
H11E H 0.4496 0.0261 0.7435 0.146 Uiso 0.20 1 calc PR G 3
H11F H 0.4759 -0.0135 0.7925 0.146 Uiso 0.20 1 calc PR G 3
C12U C 0.5082(9) -0.0208(12) 0.7276(11) 0.122(5) Uani 0.20 1 d PD G 3
H12E H 0.4899 -0.0246 0.6941 0.146 Uiso 0.20 1 calc PR G 3
H12F H 0.5125 -0.0675 0.7407 0.146 Uiso 0.20 1 calc PR G 3
C13U C 0.5550(9) 0.0032(16) 0.7162(10) 0.122(5) Uani 0.20 1 d PD G 3
H13E H 0.5788 -0.0324 0.7192 0.146 Uiso 0.20 1 calc PR G 3
H13F H 0.5552 0.0288 0.6839 0.146 Uiso 0.20 1 calc PR G 3
C14U C 0.5540(6) 0.0443(15) 0.7606(10) 0.122(5) Uani 0.20 1 d PD G 3
H14E H 0.5672 0.0193 0.7912 0.146 Uiso 0.20 1 calc PR G 3
H14F H 0.5723 0.0858 0.7572 0.146 Uiso 0.20 1 calc PR G 3
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'
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
C1 Ru1 N1 63.12(9) . .
C1 Ru1 N3 163.18(9) . .
N1 Ru1 N3 101.77(8) . .
C1 Ru1 P2 100.58(8) . .
N1 Ru1 P2 160.64(6) . .
N3 Ru1 P2 92.65(6) . .
C1 Ru1 P1 98.23(7) . .
N1 Ru1 P1 94.84(7) . .
N3 Ru1 P1 90.08(6) . .
P2 Ru1 P1 98.02(2) . .
C1 Ru1 Cl1 88.65(7) . .
N1 Ru1 Cl1 79.47(6) . .
N3 Ru1 Cl1 80.88(6) . .
P2 Ru1 Cl1 90.29(2) . .
P1 Ru1 Cl1 168.02(2) . .
C28 P1 C22 103.79(13) . .
C28 P1 C21 101.31(12) . .
C22 P1 C21 97.02(12) . .
C28 P1 Ru1 113.59(9) . .
C22 P1 Ru1 126.02(9) . .
C21 P1 Ru1 111.45(9) . .
C40 P2 C47 102.84(12) . .
C40 P2 C41 101.94(12) . .
C47 P2 C41 99.73(12) . .
C40 P2 Ru1 107.18(9) . .
C47 P2 Ru1 122.76(9) . .
C41 P2 Ru1 119.51(8) . .
N2 N1 Ru1 87.14(13) . .
N2 N1 H1A 111(2) . .
Ru1 N1 H1A 129(2) . .
N2 N1 H1B 107.9(19) . .
Ru1 N1 H1B 107.8(19) . .
H1A N1 H1B 111(3) . .
C1 N2 N1 107.2(2) . .
C1 N2 C9 133.7(2) . .
N1 N2 C9 118.7(2) . .
C34 N3 N4 104.1(2) . .
C34 N3 Ru1 127.32(17) . .
N4 N3 Ru1 128.33(16) . .
C36 N4 N3 111.8(2) . .
C36 N4 C39 125.8(2) . .
N3 N4 C39 122.4(2) . .
C15 N5 N6 105.0(2) . .
C17 N6 N5 112.1(2) . .
C17 N6 C20 131.3(2) . .
N5 N6 C20 116.6(2) . .
N2 C1 C2 117.7(2) . .
N2 C1 Ru1 102.48(17) . .
C2 C1 Ru1 139.03(19) . .
C1 C2 C3 111.9(2) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 111.7(2) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 113.0(2) . .
C5 C4 H4A 109.0 . .
C3 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C6 C5 C4 112.8(3) . .
C6 C5 H5A 109.0 . .
C4 C5 H5A 109.0 . .
C6 C5 H5B 109.0 . .
C4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N5 C15 C16 110.5(3) . .
N5 C15 C18 120.1(2) . .
C16 C15 C18 129.4(3) . .
C17 C16 C15 106.4(3) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
N6 C17 C16 106.1(2) . .
N6 C17 C19 122.9(3) . .
C16 C17 C19 131.1(3) . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N6 C20 C21 112.1(2) . .
N6 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
N6 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C20 C21 P1 111.76(18) . .
C20 C21 H21A 109.3 . .
P1 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
P1 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C23 C22 C27 118.3(3) . .
C23 C22 P1 120.0(2) . .
C27 C22 P1 121.1(2) . .
C24 C23 C22 121.2(3) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C25 C24 C23 120.0(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 119.5(3) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C27 C26 C25 120.9(3) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C22 120.0(3) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C29 C28 C33 118.5(3) . .
C29 C28 P1 119.5(2) . .
C33 C28 P1 121.7(2) . .
C30 C29 C28 120.2(3) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 120.9(3) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 119.4(3) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C33 C32 C31 120.2(3) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C28 120.7(3) . .
C32 C33 H33 119.7 . .
C28 C33 H33 119.7 . .
N3 C34 C35 110.8(2) . .
N3 C34 C37 124.1(2) . .
C35 C34 C37 125.1(2) . .
C36 C35 C34 106.4(2) . .
C36 C35 H35 126.8 . .
C34 C35 H35 126.8 . .
N4 C36 C35 106.9(2) . .
N4 C36 C38 123.0(2) . .
C35 C36 C38 130.1(2) . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 C40 113.6(2) . .
N4 C39 H39A 108.8 . .
C40 C39 H39A 108.8 . .
N4 C39 H39B 108.8 . .
C40 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C39 C40 P2 110.05(18) . .
C39 C40 H40A 109.7 . .
P2 C40 H40A 109.7 . .
C39 C40 H40B 109.7 . .
P2 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C46 C41 C42 117.7(2) . .
C46 C41 P2 120.1(2) . .
C42 C41 P2 122.1(2) . .
C43 C42 C41 120.9(3) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C44 C43 C42 120.3(3) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 119.6(3) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C44 C45 C46 120.4(3) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C45 C46 C41 121.1(3) . .
C45 C46 H46 119.4 . .
C41 C46 H46 119.4 . .
C52 C47 C48 118.2(2) . .
C52 C47 P2 123.8(2) . .
C48 C47 P2 118.0(2) . .
C49 C48 C47 121.1(3) . .
C49 C48 H48 119.4 . .
C47 C48 H48 119.4 . .
C48 C49 C50 119.7(3) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C51 C50 C49 120.3(3) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C52 119.8(3) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C51 C52 C47 120.9(3) . .
C51 C52 H52 119.6 . .
C47 C52 H52 119.6 . .
C71 B1 C65 109.2(2) . .
C71 B1 C59 110.8(2) . .
C65 B1 C59 110.1(2) . .
C71 B1 C53 110.3(2) . .
C65 B1 C53 108.9(2) . .
C59 B1 C53 107.4(2) . .
C54 C53 C58 114.9(3) . .
C54 C53 B1 121.3(3) . .
C58 C53 B1 123.7(3) . .
C53 C54 C55 122.5(4) . .
C53 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C56 C55 C54 120.0(4) . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C57 C56 C55 119.3(3) . .
C57 C56 H56 120.3 . .
C55 C56 H56 120.3 . .
C56 C57 C58 120.3(4) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C57 C58 C53 122.9(3) . .
C57 C58 H58 118.5 . .
C53 C58 H58 118.5 . .
C60 C59 C64 114.9(3) . .
C60 C59 B1 122.9(3) . .
C64 C59 B1 122.0(2) . .
C61 C60 C59 122.2(3) . .
C61 C60 H60 118.9 . .
C59 C60 H60 118.9 . .
C62 C61 C60 121.1(3) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C63 C62 C61 118.4(3) . .
C63 C62 H62 120.8 . .
C61 C62 H62 120.8 . .
C62 C63 C64 120.1(3) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 123.2(3) . .
C63 C64 H64 118.4 . .
C59 C64 H64 118.4 . .
C66 C65 C70 115.0(2) . .
C66 C65 B1 121.3(2) . .
C70 C65 B1 123.7(2) . .
C67 C66 C65 123.0(3) . .
C67 C66 H66 118.5 . .
C65 C66 H66 118.5 . .
C68 C67 C66 120.2(3) . .
C68 C67 H67 119.9 . .
C66 C67 H67 119.9 . .
C67 C68 C69 119.0(3) . .
C67 C68 H68 120.5 . .
C69 C68 H68 120.5 . .
C70 C69 C68 119.9(3) . .
C70 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
C69 C70 C65 123.0(3) . .
C69 C70 H70 118.5 . .
C65 C70 H70 118.5 . .
C72 C71 C76 114.2(3) . .
C72 C71 B1 124.0(3) . .
C76 C71 B1 121.8(3) . .
C73 C72 C71 122.9(3) . .
C73 C72 H72 118.6 . .
C71 C72 H72 118.6 . .
C74 C73 C72 120.1(3) . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C75 C74 C73 119.0(3) . .
C75 C74 H74 120.5 . .
C73 C74 H74 120.5 . .
C74 C75 C76 120.3(3) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C75 C76 C71 123.5(3) . .
C75 C76 H76 118.3 . .
C71 C76 H76 118.3 . .
C1S O1S C1S 108.4(4) . 2_656
O1S C1S C2S 106.8(3) . .
O1S C1S H1SA 110.4 . .
C2S C1S H1SA 110.4 . .
O1S C1S H1SB 110.4 . .
C2S C1S H1SB 110.4 . .
H1SA C1S H1SB 108.6 . .
C1S C2S C2S 101.0(2) . 2_656
C1S C2S H2SA 111.6 . .
C2S C2S H2SA 111.6 2_656 .
C1S C2S H2SB 111.6 . .
C2S C2S H2SB 111.6 2_656 .
H2SA C2S H2SB 109.4 . .
C6S O2S C3S 103.4(4) . .
O2S C3S C4S 106.1(5) . .
O2S C3S H3SA 110.5 . .
C4S C3S H3SA 110.5 . .
O2S C3S H3SB 110.5 . .
C4S C3S H3SB 110.5 . .
H3SA C3S H3SB 108.7 . .
C3S C4S C5S 103.6(5) . .
C3S C4S H4SA 111.0 . .
C5S C4S H4SA 111.0 . .
C3S C4S H4SB 111.0 . .
C5S C4S H4SB 111.0 . .
H4SA C4S H4SB 109.0 . .
C6S C5S C4S 104.5(4) . .
C6S C5S H5SA 110.8 . .
C4S C5S H5SA 110.8 . .
C6S C5S H5SB 110.8 . .
C4S C5S H5SB 110.8 . .
H5SA C5S H5SB 108.9 . .
O2S C6S C5S 106.3(4) . .
O2S C6S H6SA 110.5 . .
C5S C6S H6SA 110.5 . .
O2S C6S H6SB 110.5 . .
C5S C6S H6SB 110.5 . .
H6SA C6S H6SB 108.7 . .
C6T O2T C3T 105.7(11) . .
O2T C3T C4T 108.5(13) . .
O2T C3T H3TA 110.0 . .
C4T C3T H3TA 110.0 . .
O2T C3T H3TB 110.0 . .
C4T C3T H3TB 110.0 . .
H3TA C3T H3TB 108.4 . .
C3T C4T C5T 97.9(12) . .
C3T C4T H4TA 112.2 . .
C5T C4T H4TA 112.2 . .
C3T C4T H4TB 112.2 . .
C5T C4T H4TB 112.2 . .
H4TA C4T H4TB 109.8 . .
C6T C5T C4T 110.0(12) . .
C6T C5T H5TA 109.7 . .
C4T C5T H5TA 109.7 . .
C6T C5T H5TB 109.7 . .
C4T C5T H5TB 109.7 . .
H5TA C5T H5TB 108.2 . .
O2T C6T C5T 104.6(11) . .
O2T C6T H6TA 110.8 . .
C5T C6T H6TA 110.8 . .
O2T C6T H6TB 110.8 . .
C5T C6T H6TB 110.8 . .
H6TA C6T H6TB 108.9 . .
C7S O3S C10S 115.3(9) . .
O3S C7S C8S 102.2(7) . .
O3S C7S H7S1 111.3 . .
C8S C7S H7S1 111.3 . .
O3S C7S H7S2 111.3 . .
C8S C7S H7S2 111.3 . .
H7S1 C7S H7S2 109.2 . .
C7S C8S C9S 103.5(7) . .
C7S C8S H8S1 111.1 . .
C9S C8S H8S1 111.1 . .
C7S C8S H8S2 111.1 . .
C9S C8S H8S2 111.1 . .
H8S1 C8S H8S2 109.0 . .
C10S C9S C8S 101.2(9) . .
C10S C9S H9S1 111.5 . .
C8S C9S H9S1 111.5 . .
C10S C9S H9S2 111.5 . .
C8S C9S H9S2 111.5 . .
H9S1 C9S H9S2 109.3 . .
O3S C10S C9S 106.9(9) . .
O3S C10S H10A 110.4 . .
C9S C10S H10A 110.4 . .
O3S C10S H10B 110.4 . .
C9S C10S H10B 110.4 . .
H10A C10S H10B 108.6 . .
C10T O3T C7T 113.5(9) . .
O3T C7T C8T 108.9(11) . .
O3T C7T H7T1 109.9 . .
C8T C7T H7T1 109.9 . .
O3T C7T H7T2 109.9 . .
C8T C7T H7T2 109.9 . .
H7T1 C7T H7T2 108.3 . .
C7T C8T C9T 101.3(11) . .
C7T C8T H8T1 111.5 . .
C9T C8T H8T1 111.5 . .
C7T C8T H8T2 111.5 . .
C9T C8T H8T2 111.5 . .
H8T1 C8T H8T2 109.3 . .
C10T C9T C8T 103.6(9) . .
C10T C9T H9T1 111.0 . .
C8T C9T H9T1 111.0 . .
C10T C9T H9T2 111.0 . .
C8T C9T H9T2 111.0 . .
H9T1 C9T H9T2 109.0 . .
O3T C10T C9T 106.2(9) . .
O3T C10T H10C 110.5 . .
C9T C10T H10C 110.5 . .
O3T C10T H10D 110.5 . .
C9T C10T H10D 110.5 . .
H10C C10T H10D 108.7 . .
C11S O4S C14S 114.1(12) . .
O4S C11S C12S 92.2(10) . .
O4S C11S H11A 113.2 . .
C12S C11S H11A 113.2 . .
O4S C11S H11B 113.2 . .
C12S C11S H11B 113.2 . .
H11A C11S H11B 110.6 . .
C11S C12S C13S 122.0(11) . .
C11S C12S H12A 106.8 . .
C13S C12S H12A 106.8 . .
C11S C12S H12B 106.8 . .
C13S C12S H12B 106.8 . .
C14S C12S H12B 112.2 . .
H12A C12S H12B 106.7 . .
C14S C13S C12S 86.8(11) . .
C14S C13S H13A 114.2 . .
C12S C13S H13A 114.2 . .
C14S C13S H13B 114.2 . .
C12S C13S H13B 114.2 . .
H13A C13S H13B 111.3 . .
O4S C14S C13S 111.5(12) . .
O4S C14S H14A 109.3 . .
C13S C14S H14A 109.3 . .
C12S C14S H14A 102.5 . .
O4S C14S H14B 109.3 . .
C13S C14S H14B 109.3 . .
C12S C14S H14B 147.7 . .
H14A C14S H14B 108.0 . .
C14T O4T C11T 102.7(10) . .
O4T C11T C12T 98.1(10) . .
O4T C11T H11C 112.1 . .
C12T C11T H11C 112.1 . .
O4T C11T H11D 112.1 . .
C12T C11T H11D 112.1 . .
H11C C11T H11D 109.8 . .
C11T C12T C13T 117.7(10) . .
C11T C12T H12C 107.9 . .
C13T C12T H12C 107.9 . .
C14T C12T H12C 122.7 . .
C11T C12T H12D 107.9 . .
C13T C12T H12D 107.9 . .
C14T C12T H12D 127.7 . .
H12C C12T H12D 107.2 . .
C14T C13T C12T 85.9(9) . .
C14T C13T H13C 114.3 . .
C12T C13T H13C 114.3 . .
C14T C13T H13D 114.3 . .
C12T C13T H13D 114.3 . .
H13C C13T H13D 111.5 . .
O4T C14T C13T 118.0(10) . .
O4T C14T H14C 107.8 . .
C13T C14T H14C 107.8 . .
C12T C14T H14C 146.5 . .
O4T C14T H14D 107.8 . .
C13T C14T H14D 107.8 . .
C12T C14T H14D 103.6 . .
H14C C14T H14D 107.1 . .
C14U O4U C11U 117.8(17) . .
O4U C11U C12U 86.7(12) . .
O4U C11U H11E 114.2 . .
C12U C11U H11E 114.2 . .
O4U C11U H11F 114.2 . .
C12U C11U H11F 114.2 . .
H11E C11U H11F 111.4 . .
C11U C12U C13U 126.1(14) . .
C11U C12U H12E 105.8 . .
C13U C12U H12E 105.8 . .
C14U C12U H12E 136.0 . .
C11U C12U H12F 105.8 . .
C13U C12U H12F 105.8 . .
C14U C12U H12F 113.1 . .
H12E C12U H12F 106.2 . .
C14U C13U C12U 85.4(12) . .
C14U C13U H13E 114.4 . .
C12U C13U H13E 114.4 . .
C14U C13U H13F 114.4 . .
C12U C13U H13F 114.4 . .
H13E C13U H13F 111.5 . .
O4U C14U C13U 108.9(16) . .
O4U C14U C12U 66.0(10) . .
C13U C14U C12U 49.3(8) . .
O4U C14U H14E 109.9 . .
C13U C14U H14E 109.9 . .
C12U C14U H14E 102.9 . .
O4U C14U H14F 109.9 . .
C13U C14U H14F 109.9 . .
C12U C14U H14F 147.6 . .
H14E C14U H14F 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.977(2) .
Ru1 N1 2.237(2) .
Ru1 N3 2.239(2) .
Ru1 P2 2.2846(7) .
Ru1 P1 2.3096(7) .
Ru1 Cl1 2.4616(6) .
P1 C28 1.830(3) .
P1 C22 1.837(3) .
P1 C21 1.858(3) .
P2 C40 1.825(3) .
P2 C47 1.831(3) .
P2 C41 1.849(3) .
N1 N2 1.439(3) .
N1 H1A 0.82(3) .
N1 H1B 0.84(3) .
N2 C1 1.314(3) .
N2 C9 1.457(3) .
N3 C34 1.348(3) .
N3 N4 1.382(3) .
N4 C36 1.346(3) .
N4 C39 1.455(3) .
N5 C15 1.335(3) .
N5 N6 1.368(3) .
N6 C17 1.356(3) .
N6 C20 1.453(3) .
C1 C2 1.505(3) .
C2 C3 1.536(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.524(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.521(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.519(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C15 C16 1.404(4) .
C15 C18 1.485(4) .
C16 C17 1.373(4) .
C16 H16 0.9500 .
C17 C19 1.499(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.538(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.393(4) .
C22 C27 1.397(4) .
C23 C24 1.382(4) .
C23 H23 0.9500 .
C24 C25 1.375(5) .
C24 H24 0.9500 .
C25 C26 1.385(5) .
C25 H25 0.9500 .
C26 C27 1.382(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.397(4) .
C28 C33 1.401(4) .
C29 C30 1.384(4) .
C29 H29 0.9500 .
C30 C31 1.384(5) .
C30 H30 0.9500 .
C31 C32 1.385(5) .
C31 H31 0.9500 .
C32 C33 1.384(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.393(3) .
C34 C37 1.495(4) .
C35 C36 1.368(4) .
C35 H35 0.9500 .
C36 C38 1.494(4) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.536(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C46 1.390(4) .
C41 C42 1.396(4) .
C42 C43 1.392(4) .
C42 H42 0.9500 .
C43 C44 1.374(4) .
C43 H43 0.9500 .
C44 C45 1.380(4) .
C44 H44 0.9500 .
C45 C46 1.385(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C52 1.391(4) .
C47 C48 1.404(4) .
C48 C49 1.376(4) .
C48 H48 0.9500 .
C49 C50 1.387(4) .
C49 H49 0.9500 .
C50 C51 1.384(4) .
C50 H50 0.9500 .
C51 C52 1.387(4) .
C51 H51 0.9500 .
C52 H52 0.9500 .
B1 C71 1.632(5) .
B1 C65 1.644(4) .
B1 C59 1.651(4) .
B1 C53 1.655(4) .
C53 C54 1.393(4) .
C53 C58 1.397(5) .
C54 C55 1.405(4) .
C54 H54 0.9500 .
C55 C56 1.369(5) .
C55 H55 0.9500 .
C56 C57 1.366(5) .
C56 H56 0.9500 .
C57 C58 1.389(4) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.394(4) .
C59 C64 1.398(4) .
C60 C61 1.393(4) .
C60 H60 0.9500 .
C61 C62 1.378(5) .
C61 H61 0.9500 .
C62 C63 1.374(4) .
C62 H62 0.9500 .
C63 C64 1.393(4) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.400(4) .
C65 C70 1.403(4) .
C66 C67 1.390(4) .
C66 H66 0.9500 .
C67 C68 1.379(4) .
C67 H67 0.9500 .
C68 C69 1.391(4) .
C68 H68 0.9500 .
C69 C70 1.388(4) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.403(4) .
C71 C76 1.407(4) .
C72 C73 1.392(5) .
C72 H72 0.9500 .
C73 C74 1.382(5) .
C73 H73 0.9500 .
C74 C75 1.373(5) .
C74 H74 0.9500 .
C75 C76 1.377(5) .
C75 H75 0.9500 .
C76 H76 0.9500 .
O1S C1S 1.426(4) .
O1S C1S 1.426(4) 2_656
C1S C2S 1.504(5) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C2S 1.521(8) 2_656
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
O2S C6S 1.436(4) .
O2S C3S 1.436(4) .
C3S C4S 1.488(5) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S C5S 1.529(9) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S C6S 1.488(5) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
O2T C6T 1.436(4) .
O2T C3T 1.436(4) .
C3T C4T 1.488(5) .
C3T H3TA 0.9900 .
C3T H3TB 0.9900 .
C4T C5T 1.529(9) .
C4T H4TA 0.9900 .
C4T H4TB 0.9900 .
C5T C6T 1.488(5) .
C5T H5TA 0.9900 .
C5T H5TB 0.9900 .
C6T H6TA 0.9900 .
C6T H6TB 0.9900 .
O3S C7S 1.390(7) .
O3S C10S 1.390(7) .
C7S C8S 1.494(5) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S C9S 1.600(12) .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
C9S C10S 1.494(5) .
C9S H9S1 0.9900 .
C9S H9S2 0.9900 .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
O3T C10T 1.390(7) .
O3T C7T 1.390(7) .
C7T C8T 1.494(5) .
C7T H7T1 0.9900 .
C7T H7T2 0.9900 .
C8T C9T 1.600(12) .
C8T H8T1 0.9900 .
C8T H8T2 0.9900 .
C9T C10T 1.494(5) .
C9T H9T1 0.9900 .
C9T H9T2 0.9900 .
C10T H10C 0.9900 .
C10T H10D 0.9900 .
O4S C11S 1.339(9) .
O4S C14S 1.339(9) .
C11S C12S 1.427(7) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S C13S 1.520(13) .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
C13S C14S 1.427(7) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
O4T C14T 1.337(11) .
O4T C11T 1.339(9) .
C11T C12T 1.427(7) .
C11T H11C 0.9900 .
C11T H11D 0.9900 .
C12T C13T 1.520(13) .
C12T H12C 0.9900 .
C12T H12D 0.9900 .
C13T C14T 1.427(7) .
C13T H13C 0.9900 .
C13T H13D 0.9900 .
C14T H14C 0.9900 .
C14T H14D 0.9900 .
O4U C14U 1.339(9) .
O4U C11U 1.339(9) .
C11U C12U 1.427(7) .
C11U H11E 0.9900 .
C11U H11F 0.9900 .
C12U C13U 1.520(13) .
C12U H12E 0.9900 .
C12U H12F 0.9900 .
C13U C14U 1.427(7) .
C13U H13E 0.9900 .
C13U H13F 0.9900 .
C14U H14E 0.9900 .
C14U H14F 0.9900 .
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_4
C1 Ru1 P1 C28 162.90(12) . .
N1 Ru1 P1 C28 -133.60(11) . .
N3 Ru1 P1 C28 -31.78(11) . .
P2 Ru1 P1 C28 60.91(10) . .
Cl1 Ru1 P1 C28 -72.58(15) . .
C1 Ru1 P1 C22 33.18(14) . .
N1 Ru1 P1 C22 96.68(12) . .
N3 Ru1 P1 C22 -161.49(12) . .
P2 Ru1 P1 C22 -68.81(11) . .
Cl1 Ru1 P1 C22 157.70(14) . .
C1 Ru1 P1 C21 -83.43(12) . .
N1 Ru1 P1 C21 -19.93(11) . .
N3 Ru1 P1 C21 81.89(11) . .
P2 Ru1 P1 C21 174.58(9) . .
Cl1 Ru1 P1 C21 41.09(16) . .
C1 Ru1 P2 C40 151.10(11) . .
N1 Ru1 P2 C40 119.9(2) . .
N3 Ru1 P2 C40 -18.47(11) . .
P1 Ru1 P2 C40 -108.92(9) . .
Cl1 Ru1 P2 C40 62.42(9) . .
C1 Ru1 P2 C47 -90.51(12) . .
N1 Ru1 P2 C47 -121.7(2) . .
N3 Ru1 P2 C47 99.93(11) . .
P1 Ru1 P2 C47 9.48(10) . .
Cl1 Ru1 P2 C47 -179.18(10) . .
C1 Ru1 P2 C41 36.02(13) . .
N1 Ru1 P2 C41 4.9(2) . .
N3 Ru1 P2 C41 -133.54(11) . .
P1 Ru1 P2 C41 136.01(10) . .
Cl1 Ru1 P2 C41 -52.65(10) . .
C1 Ru1 N1 N2 -1.29(13) . .
N3 Ru1 N1 N2 170.83(13) . .
P2 Ru1 N1 N2 33.5(3) . .
P1 Ru1 N1 N2 -98.08(13) . .
Cl1 Ru1 N1 N2 92.57(13) . .
Ru1 N1 N2 C1 1.82(18) . .
Ru1 N1 N2 C9 -171.52(19) . .
C1 Ru1 N3 C34 23.8(4) . .
N1 Ru1 N3 C34 -1.2(2) . .
P2 Ru1 N3 C34 165.9(2) . .
P1 Ru1 N3 C34 -96.1(2) . .
Cl1 Ru1 N3 C34 76.0(2) . .
C1 Ru1 N3 N4 -149.1(3) . .
N1 Ru1 N3 N4 -174.07(19) . .
P2 Ru1 N3 N4 -7.06(19) . .
P1 Ru1 N3 N4 90.97(19) . .
Cl1 Ru1 N3 N4 -96.93(19) . .
C34 N3 N4 C36 1.4(3) . .
Ru1 N3 N4 C36 175.64(17) . .
C34 N3 N4 C39 -179.4(2) . .
Ru1 N3 N4 C39 -5.2(3) . .
C15 N5 N6 C17 -0.3(3) . .
C15 N5 N6 C20 -179.4(2) . .
N1 N2 C1 C2 -174.0(2) . .
C9 N2 C1 C2 -2.1(4) . .
N1 N2 C1 Ru1 -2.1(2) . .
C9 N2 C1 Ru1 169.8(2) . .
N1 Ru1 C1 N2 1.45(15) . .
N3 Ru1 C1 N2 -26.2(4) . .
P2 Ru1 C1 N2 -167.46(15) . .
P1 Ru1 C1 N2 92.73(16) . .
Cl1 Ru1 C1 N2 -77.42(16) . .
N1 Ru1 C1 C2 170.4(3) . .
N3 Ru1 C1 C2 142.8(3) . .
P2 Ru1 C1 C2 1.5(3) . .
P1 Ru1 C1 C2 -98.3(3) . .
Cl1 Ru1 C1 C2 91.6(3) . .
N2 C1 C2 C3 71.9(3) . .
Ru1 C1 C2 C3 -95.9(3) . .
C1 C2 C3 C4 168.2(2) . .
C2 C3 C4 C5 -179.8(2) . .
C3 C4 C5 C6 179.8(3) . .
N6 N5 C15 C16 0.3(3) . .
N6 N5 C15 C18 -179.9(2) . .
N5 C15 C16 C17 -0.1(3) . .
C18 C15 C16 C17 -179.9(3) . .
N5 N6 C17 C16 0.2(3) . .
C20 N6 C17 C16 179.2(3) . .
N5 N6 C17 C19 -177.9(3) . .
C20 N6 C17 C19 1.0(5) . .
C15 C16 C17 N6 -0.1(3) . .
C15 C16 C17 C19 177.9(3) . .
C17 N6 C20 C21 -104.9(3) . .
N5 N6 C20 C21 74.0(3) . .
N6 C20 C21 P1 -152.62(19) . .
C28 P1 C21 C20 -151.1(2) . .
C22 P1 C21 C20 -45.4(2) . .
Ru1 P1 C21 C20 87.81(19) . .
C28 P1 C22 C23 -159.0(2) . .
C21 P1 C22 C23 97.5(2) . .
Ru1 P1 C22 C23 -25.5(3) . .
C28 P1 C22 C27 29.5(3) . .
C21 P1 C22 C27 -74.0(3) . .
Ru1 P1 C22 C27 163.0(2) . .
C27 C22 C23 C24 -2.7(4) . .
P1 C22 C23 C24 -174.4(2) . .
C22 C23 C24 C25 0.6(5) . .
C23 C24 C25 C26 1.7(5) . .
C24 C25 C26 C27 -2.0(6) . .
C25 C26 C27 C22 -0.1(6) . .
C23 C22 C27 C26 2.4(5) . .
P1 C22 C27 C26 174.1(3) . .
C22 P1 C28 C29 -143.7(2) . .
C21 P1 C28 C29 -43.5(2) . .
Ru1 P1 C28 C29 76.1(2) . .
C22 P1 C28 C33 41.8(3) . .
C21 P1 C28 C33 142.1(2) . .
Ru1 P1 C28 C33 -98.3(2) . .
C33 C28 C29 C30 2.1(4) . .
P1 C28 C29 C30 -172.5(2) . .
C28 C29 C30 C31 -0.5(4) . .
C29 C30 C31 C32 -1.4(5) . .
C30 C31 C32 C33 1.7(5) . .
C31 C32 C33 C28 -0.1(5) . .
C29 C28 C33 C32 -1.8(4) . .
P1 C28 C33 C32 172.7(2) . .
N4 N3 C34 C35 -1.3(3) . .
Ru1 N3 C34 C35 -175.54(17) . .
N4 N3 C34 C37 176.9(2) . .
Ru1 N3 C34 C37 2.6(4) . .
N3 C34 C35 C36 0.7(3) . .
C37 C34 C35 C36 -177.5(2) . .
N3 N4 C36 C35 -1.1(3) . .
C39 N4 C36 C35 179.8(2) . .
N3 N4 C36 C38 178.2(2) . .
C39 N4 C36 C38 -1.0(4) . .
C34 C35 C36 N4 0.2(3) . .
C34 C35 C36 C38 -179.0(3) . .
C36 N4 C39 C40 -129.0(3) . .
N3 N4 C39 C40 51.9(3) . .
N4 C39 C40 P2 -83.4(2) . .
C47 P2 C40 C39 -70.2(2) . .
C41 P2 C40 C39 -173.26(18) . .
Ru1 P2 C40 C39 60.42(19) . .
C40 P2 C41 C46 -55.1(2) . .
C47 P2 C41 C46 -160.6(2) . .
Ru1 P2 C41 C46 62.7(2) . .
C40 P2 C41 C42 120.7(2) . .
C47 P2 C41 C42 15.2(2) . .
Ru1 P2 C41 C42 -121.5(2) . .
C46 C41 C42 C43 0.6(4) . .
P2 C41 C42 C43 -175.3(2) . .
C41 C42 C43 C44 0.0(4) . .
C42 C43 C44 C45 -0.8(4) . .
C43 C44 C45 C46 1.1(4) . .
C44 C45 C46 C41 -0.4(4) . .
C42 C41 C46 C45 -0.4(4) . .
P2 C41 C46 C45 175.6(2) . .
C40 P2 C47 C52 -7.4(2) . .
C41 P2 C47 C52 97.4(2) . .
Ru1 P2 C47 C52 -127.82(19) . .
C40 P2 C47 C48 174.0(2) . .
C41 P2 C47 C48 -81.3(2) . .
Ru1 P2 C47 C48 53.5(2) . .
C52 C47 C48 C49 2.1(4) . .
P2 C47 C48 C49 -179.2(2) . .
C47 C48 C49 C50 -0.6(4) . .
C48 C49 C50 C51 -0.9(4) . .
C49 C50 C51 C52 0.8(4) . .
C50 C51 C52 C47 0.7(4) . .
C48 C47 C52 C51 -2.2(4) . .
P2 C47 C52 C51 179.2(2) . .
C71 B1 C53 C54 -39.1(4) . .
C65 B1 C53 C54 80.7(3) . .
C59 B1 C53 C54 -160.1(3) . .
C71 B1 C53 C58 143.3(3) . .
C65 B1 C53 C58 -96.9(3) . .
C59 B1 C53 C58 22.4(4) . .
C58 C53 C54 C55 -0.8(5) . .
B1 C53 C54 C55 -178.6(3) . .
C53 C54 C55 C56 -0.3(5) . .
C54 C55 C56 C57 1.0(5) . .
C55 C56 C57 C58 -0.7(5) . .
C56 C57 C58 C53 -0.5(5) . .
C54 C53 C58 C57 1.2(4) . .
B1 C53 C58 C57 178.9(3) . .
C71 B1 C59 C60 -27.4(4) . .
C65 B1 C59 C60 -148.4(3) . .
C53 B1 C59 C60 93.2(3) . .
C71 B1 C59 C64 157.4(3) . .
C65 B1 C59 C64 36.5(4) . .
C53 B1 C59 C64 -82.0(3) . .
C64 C59 C60 C61 1.2(4) . .
B1 C59 C60 C61 -174.3(3) . .
C59 C60 C61 C62 -0.1(5) . .
C60 C61 C62 C63 -0.7(5) . .
C61 C62 C63 C64 0.4(5) . .
C62 C63 C64 C59 0.8(5) . .
C60 C59 C64 C63 -1.5(4) . .
B1 C59 C64 C63 174.0(3) . .
C71 B1 C65 C66 -80.0(3) . .
C59 B1 C65 C66 41.9(4) . .
C53 B1 C65 C66 159.5(3) . .
C71 B1 C65 C70 97.7(3) . .
C59 B1 C65 C70 -140.4(3) . .
C53 B1 C65 C70 -22.8(4) . .
C70 C65 C66 C67 -0.4(4) . .
B1 C65 C66 C67 177.5(3) . .
C65 C66 C67 C68 0.7(4) . .
C66 C67 C68 C69 -0.4(4) . .
C67 C68 C69 C70 -0.1(4) . .
C68 C69 C70 C65 0.4(4) . .
C66 C65 C70 C69 -0.1(4) . .
B1 C65 C70 C69 -178.0(3) . .
C65 B1 C71 C72 22.4(4) . .
C59 B1 C71 C72 -99.1(3) . .
C53 B1 C71 C72 142.0(3) . .
C65 B1 C71 C76 -157.9(3) . .
C59 B1 C71 C76 80.6(3) . .
C53 B1 C71 C76 -38.2(4) . .
C76 C71 C72 C73 1.0(4) . .
B1 C71 C72 C73 -179.2(3) . .
C71 C72 C73 C74 0.8(5) . .
C72 C73 C74 C75 -2.2(6) . .
C73 C74 C75 C76 1.7(5) . .
C74 C75 C76 C71 0.2(5) . .
C72 C71 C76 C75 -1.5(4) . .
B1 C71 C76 C75 178.7(3) . .
C1S O1S C1S C2S 12.95(17) 2_656 .
O1S C1S C2S C2S -32.8(4) . 2_656
C6S O2S C3S C4S 39.9(6) . .
O2S C3S C4S C5S -26.1(7) . .
C3S C4S C5S C6S 3.0(8) . .
C3S O2S C6S C5S -37.8(6) . .
C4S C5S C6S O2S 21.1(7) . .
C6T O2T C3T C4T 37.9(19) . .
O2T C3T C4T C5T -34(2) . .
C3T C4T C5T C6T 19(3) . .
C3T O2T C6T C5T -23(2) . .
C4T C5T C6T O2T 2(3) . .
C10S O3S C7S C8S -26.9(16) . .
O3S C7S C8S C9S 32.5(12) . .
C7S C8S C9S C10S -28.1(15) . .
C7S O3S C10S C9S 8(2) . .
C8S C9S C10S O3S 13.0(19) . .
C10T O3T C7T C8T -1(2) . .
O3T C7T C8T C9T 16(2) . .
C7T C8T C9T C10T -24(2) . .
C7T O3T C10T C9T -15.4(19) . .
C8T C9T C10T O3T 24.3(19) . .
C14S O4S C11S C12S -23.8(18) . .
O4S C11S C12S C13S 1(2) . .
O4S C11S C12S C14S 14.3(11) . .
C11S C12S C13S C14S 18(2) . .
C11S O4S C14S C13S 42(2) . .
C11S O4S C14S C12S 17.7(13) . .
C12S C13S C14S O4S -31.3(18) . .
C11S C12S C14S O4S -15.3(12) . .
C13S C12S C14S O4S 148.9(18) . .
C11S C12S C14S C13S -164.3(18) . .
C14T O4T C11T C12T 34.9(11) . .
O4T C11T C12T C13T -20.2(14) . .
O4T C11T C12T C14T -22.9(8) . .
C11T C12T C13T C14T -3.6(13) . .
C11T O4T C14T C13T -47.4(14) . .
C11T O4T C14T C12T -24.7(8) . .
C12T C13T C14T O4T 29.5(13) . .
C11T C12T C14T O4T 23.6(8) . .
C13T C12T C14T O4T -153.1(12) . .
C11T C12T C14T C13T 176.7(12) . .
O4U O4U C11U C12U 79(2) 2_656 .
C11U O4U C11U C12U -3.3(18) 2_656 .
C14U O4U C11U C12U -28(3) . .
C12U O4U C11U C12U -64(4) 2_656 .
O4U C11U C12U C13U 4(4) . .
O4U C11U C12U C14U 16.4(19) . .
O4U O4U C12U C11U -75(3) 2_656 .
C11U O4U C12U C11U 169(6) 2_656 .
C14U O4U C12U C11U 154(3) . .
C12U O4U C12U C11U 36(3) 2_656 .
O4U O4U C12U C13U 109(3) 2_656 .
C11U O4U C12U C13U -7(6) 2_656 .
C14U O4U C12U C13U -22(2) . .
C11U O4U C12U C13U -176(3) . .
C12U O4U C12U C13U -140(3) 2_656 .
O4U O4U C12U C14U 131(3) 2_656 .
C11U O4U C12U C14U 15(6) 2_656 .
C11U O4U C12U C14U -154(3) . .
C12U O4U C12U C14U -118(3) 2_656 .
C11U C12U C13U C14U 17(4) . .
O4U C12U C13U C14U 19.9(18) . .
O4U O4U C14U C13U -25(3) 2_656 .
C11U O4U C14U C13U 20(2) 2_656 .
C11U O4U C14U C13U 46(4) . .
C12U O4U C14U C13U 61(3) 2_656 .
C12U O4U C14U C13U 25(2) . .
O4U O4U C14U C12U -49.8(16) 2_656 .
C11U O4U C14U C12U -5(2) 2_656 .
C11U O4U C14U C12U 22(2) . .
C12U O4U C14U C12U 37(2) 2_656 .
C12U C13U C14U O4U -30(3) . .
C11U C12U C14U O4U -18(2) . .
C13U C12U C14U O4U 148(3) . .
C11U C12U C14U C13U -166(3) . .
O4U C12U C14U C13U -148(3) . .
