#------------------------------------------------------------------------------
#$Date: 2023-08-19 01:51:28 +0300 (Sat, 19 Aug 2023) $
#$Revision: 285816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713757.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_7713757
loop_
_publ_author_name
'Chen, Yinyin'
'Cui, Tianhua'
'Chen, Hua'
'Li Zheng, Xue'
'Fu, Haiyan'
'Li, Ruixiang'
_publ_section_title
;
 Pyrazole-pyridine-pyrazole (NNN) ruthenium(II) complex catalyzed
 acceptorless dehydrogenation of alcohols to aldehydes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01430d
_journal_year                    2023
_chemical_formula_moiety
'C63 H49 F6 N5 P2 Ru, Cl, 2(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C69 H63 Cl5 F6 N5 O P2 Ru'
_chemical_formula_weight         1432.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2ggn5s
_audit_creation_date             2023-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.721(3)
_cell_angle_beta                 95.440(2)
_cell_angle_gamma                101.016(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5849(7)
_cell_length_b                   13.4625(10)
_cell_length_c                   22.7608(16)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.666
_cell_volume                     3348.2(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65880
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.048
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.9207.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11738
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0609P)²+6.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10295
_reflns_number_total             11738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01430d2.cif
_cod_data_source_block           mo_lrx_cyy_2_120k_0m_a
_cod_database_code               7713757
_shelx_shelxl_version_number     2018/3
_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_max   0.876
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F2A \\sim F2 \\sim C02B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
F2A \\sim F2 \\sim F00P \\sim F00X: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(F2A) = Uanis(F2)
Uanis(F2) = Uanis(F2A) = Uanis(F00P)
4. Others
 Sof(F2A)=1-FVAR(1)
 Sof(F2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C02C(H02N,H02O), C02E(H02E,H02F), C02F(H02G,H02H), C02H(H02L,H02M)
5.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C00V(H00V), C00U(H00U), C00S(H00S), C00R(H00R), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01V(H01W), C01W(H01X), C01Y(H01Z), C01Z(H01), C02A(H02A), C011(H011),
 C012(H012), C013(H013), C015(H015), C016(H016), C018(H018), C019(H019),
 C020(H020), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C029(H029)
5.c Idealised Me refined as rotating group:
 C01U(H01A,H01U,H01V), C01X(H01Y,H,HA), C02D(H02B,H02C,H02D), C02G(H02I,H02J,
 H02K)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.37546(2) 0.76397(2) 0.26814(2) 0.01568(9) Uani 1 1 d . U . . .
P02 P 0.55485(7) 0.72793(6) 0.23738(4) 0.01805(18) Uani 1 1 d . U . . .
P03 P 0.19273(7) 0.80779(6) 0.28300(4) 0.01776(17) Uani 1 1 d . U . . .
Cl04 Cl 0.37961(10) 0.33928(8) 0.39679(5) 0.0412(2) Uani 1 1 d . . . . .
Cl05 Cl 1.00745(15) 0.76852(13) 0.54241(8) 0.0809(4) Uani 1 1 d . U . . .
Cl06 Cl 0.80525(15) 0.43584(13) 0.48587(10) 0.0940(6) Uani 1 1 d . U . . .
Cl1 Cl 0.74450(18) 0.5904(2) 0.42442(9) 0.1313(10) Uani 1 1 d . U . . .
Cl Cl 1.0178(2) 0.73870(17) 0.66400(10) 0.1200(8) Uani 1 1 d . U . . .
F009 F 0.4878(2) 1.1681(2) 0.07912(11) 0.0451(6) Uani 1 1 d . U . . .
F00X F 0.2611(3) 0.6422(3) -0.04379(15) 0.0914(12) Uani 1 1 d . U . . .
F00P F 0.0786(3) 0.5843(3) -0.05343(13) 0.0827(9) Uani 1 1 d . U . . .
F00E F 0.3267(3) 1.0517(2) 0.05364(11) 0.0587(8) Uani 1 1 d . U . . .
F00D F 0.3271(3) 1.2072(2) 0.10448(12) 0.0581(7) Uani 1 1 d . U . . .
N00A N 0.4115(2) 0.7388(2) 0.35329(12) 0.0210(6) Uani 1 1 d . U . . .
N00G N 0.2428(2) 0.5226(2) 0.20729(13) 0.0236(6) Uani 1 1 d . U . . .
N00F N 0.4946(2) 1.0144(2) 0.31873(12) 0.0223(6) Uani 1 1 d . U . . .
N00C N 0.3041(2) 0.6053(2) 0.25381(12) 0.0198(5) Uani 1 1 d . U . . .
N00B N 0.4608(2) 0.9132(2) 0.32293(12) 0.0193(5) Uani 1 1 d . U . . .
C00Z C 0.5584(3) 1.0180(3) 0.41378(16) 0.0282(8) Uani 1 1 d . U . . .
H00Z H 0.593701 1.040339 0.455475 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.0701(3) 0.6966(3) 0.28025(15) 0.0239(7) Uani 1 1 d . U . . .
C00W C 0.3162(3) 0.5666(3) 0.30292(15) 0.0229(7) Uani 1 1 d . U . . .
C00V C 0.1735(3) 0.8883(3) 0.17912(15) 0.0258(7) Uani 1 1 d . U . . .
H00V H 0.239155 0.858988 0.167949 0.031 Uiso 1 1 calc R U . . .
C00U C 0.4875(3) 0.9848(3) 0.20841(16) 0.0242(7) Uani 1 1 d . U . . .
H00U H 0.521298 0.925468 0.207229 0.029 Uiso 1 1 calc R U . . .
C00T C 0.2269(3) 0.5311(3) 0.14605(15) 0.0248(7) Uani 1 1 d . U . . .
C00S C 0.1674(3) 0.6037(3) 0.13122(16) 0.0290(8) Uani 1 1 d . U . . .
H00S H 0.135938 0.647557 0.161837 0.035 Uiso 1 1 calc R U . . .
C00R C 0.4145(3) 1.1294(3) 0.26583(16) 0.0260(7) Uani 1 1 d . U . . .
H00R H 0.398539 1.168577 0.303552 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.4729(3) 0.8191(3) 0.39969(15) 0.0231(7) Uani 1 1 d . U . . .
C00O C 0.1267(3) 0.8751(3) 0.23157(15) 0.0231(7) Uani 1 1 d . U . . .
C00N C 0.4990(3) 0.9164(3) 0.38140(14) 0.0220(7) Uani 1 1 d . U . . .
C00M C 0.3789(3) 0.6402(3) 0.35972(16) 0.0241(7) Uani 1 1 d . U . . .
C00L C 0.4648(3) 1.0430(3) 0.26377(15) 0.0224(7) Uani 1 1 d . U . . .
O00K O -0.1002(3) 0.1689(2) 0.09722(15) 0.0510(8) Uani 1 1 d . U . . .
C00J C 0.5953(3) 0.7524(3) 0.16504(15) 0.0219(7) Uani 1 1 d . U . . .
C00I C 0.1962(3) 0.9014(3) 0.35750(14) 0.0194(6) Uani 1 1 d . U . . .
C00H C 0.6894(3) 0.8023(3) 0.29173(14) 0.0207(7) Uani 1 1 d . U . . .
C01A C 0.5557(3) 1.0789(3) 0.37373(16) 0.0287(8) Uani 1 1 d . U . . .
C01B C 0.8142(3) 0.9734(3) 0.34327(17) 0.0305(8) Uani 1 1 d . U . . .
H01B H 0.833643 1.046994 0.348164 0.037 Uiso 1 1 calc R U . . .
C01C C 0.4609(3) 1.0136(3) 0.15552(16) 0.0267(7) Uani 1 1 d . U . . .
H01C H 0.476043 0.974071 0.117690 0.032 Uiso 1 1 calc R U . . .
C01D C 0.8794(3) 0.9288(3) 0.37960(16) 0.0310(8) Uani 1 1 d . U . . .
H01D H 0.942912 0.971559 0.409918 0.037 Uiso 1 1 calc R U . . .
C01E C 0.2304(3) 1.0079(3) 0.36168(16) 0.0273(7) Uani 1 1 d . U . . .
H01E H 0.247410 1.029914 0.326159 0.033 Uiso 1 1 calc R U . . .
C01F C 0.1243(3) 0.9442(3) 0.14296(16) 0.0314(8) Uani 1 1 d . U . . .
H01F H 0.156059 0.951878 0.106914 0.038 Uiso 1 1 calc R U . . .
C01G C 0.2402(3) 1.0825(3) 0.41663(18) 0.0353(9) Uani 1 1 d . U . . .
H01G H 0.264819 1.154820 0.418665 0.042 Uiso 1 1 calc R U . . .
C01H C 0.2609(3) 0.4600(3) 0.28793(17) 0.0286(8) Uani 1 1 d . U . . .
H01H H 0.256754 0.415018 0.314489 0.034 Uiso 1 1 calc R U . . .
C01I C 0.5719(3) 0.5282(3) 0.16780(18) 0.0295(8) Uani 1 1 d . U . . .
H01I H 0.571936 0.557079 0.133572 0.035 Uiso 1 1 calc R U . . .
C01J C -0.0285(3) 0.6644(3) 0.23490(17) 0.0320(8) Uani 1 1 d . U . . .
H01J H -0.037446 0.703594 0.205780 0.038 Uiso 1 1 calc R U . . .
C01K C 0.5071(3) 0.7403(3) 0.11589(16) 0.0285(8) Uani 1 1 d . U . . .
H01K H 0.425743 0.724275 0.120883 0.034 Uiso 1 1 calc R U . . .
C01L C 0.2142(3) 1.0515(3) 0.46844(17) 0.0353(9) Uani 1 1 d . U . . .
H01L H 0.218194 1.102485 0.505899 0.042 Uiso 1 1 calc R U . . .
C01M C 0.1538(4) 0.6123(3) 0.07154(17) 0.0370(9) Uani 1 1 d . U . . .
H01M H 0.114401 0.663155 0.061558 0.044 Uiso 1 1 calc R U . . .
C01N C 0.8516(3) 0.8224(3) 0.37156(16) 0.0317(8) Uani 1 1 d . U . . .
H01N H 0.897231 0.791446 0.396067 0.038 Uiso 1 1 calc R U . . .
C01O C 0.0803(3) 0.6362(3) 0.32174(18) 0.0294(8) Uani 1 1 d . U . . .
H01O H 0.147997 0.655740 0.352452 0.035 Uiso 1 1 calc R U . . .
C01P C 0.2717(3) 0.4657(3) 0.10108(18) 0.0357(9) Uani 1 1 d . U . . .
H01P H 0.312802 0.415837 0.110971 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.5681(3) 0.4406(3) 0.2665(2) 0.0377(9) Uani 1 1 d . U . . .
H01Q H 0.565608 0.410106 0.300061 0.045 Uiso 1 1 calc R U . . .
C01R C 0.5766(3) 0.3811(3) 0.2092(2) 0.0423(10) Uani 1 1 d . U . . .
H01R H 0.582026 0.310014 0.203757 0.051 Uiso 1 1 calc R U . . .
C01S C 0.4110(3) 0.6190(3) 0.41504(17) 0.0325(8) Uani 1 1 d . U . . .
H01S H 0.389851 0.549905 0.419722 0.039 Uiso 1 1 calc R U . . .
C01T C 0.5373(4) 0.7514(3) 0.05996(17) 0.0368(9) Uani 1 1 d . U . . .
H01T H 0.476788 0.743137 0.026848 0.044 Uiso 1 1 calc R U . . .
C01U C 0.1375(4) 0.3337(3) 0.1881(2) 0.0405(10) Uani 1 1 d . U . . .
H01A H 0.065460 0.348120 0.168801 0.061 Uiso 1 1 calc R U . . .
H01U H 0.115548 0.284972 0.213115 0.061 Uiso 1 1 calc R U . . .
H01V H 0.181134 0.302312 0.156373 0.061 Uiso 1 1 calc R U . . .
C01V C 0.6555(4) 0.7745(3) 0.05234(18) 0.0387(9) Uani 1 1 d . U . . .
H01W H 0.676248 0.782568 0.014075 0.046 Uiso 1 1 calc R U . . .
C01W C 0.7429(4) 0.7859(3) 0.10012(18) 0.0386(9) Uani 1 1 d . U . . .
H01X H 0.824086 0.801549 0.094710 0.046 Uiso 1 1 calc R U . . .
C01X C 0.6135(4) 1.1908(3) 0.38124(19) 0.0401(10) Uani 1 1 d . U . . .
H01Y H 0.649819 1.197821 0.344822 0.060 Uiso 1 1 calc R U . . .
H H 0.675039 1.214785 0.417269 0.060 Uiso 1 1 calc R U . . .
HA H 0.553736 1.233572 0.386550 0.060 Uiso 1 1 calc R U . . .
C01Y C 0.0293(3) 0.9176(3) 0.24658(17) 0.0325(8) Uani 1 1 d . U . . .
H01Z H -0.004850 0.907527 0.281642 0.039 Uiso 1 1 calc R U . . .
C01Z C 0.5773(3) 0.4238(3) 0.1603(2) 0.0393(9) Uani 1 1 d . U . . .
H01 H 0.581612 0.381861 0.120947 0.047 Uiso 1 1 calc R U . . .
C02A C -0.1034(4) 0.5174(3) 0.2737(2) 0.0511(12) Uani 1 1 d . U . . .
H02A H -0.162611 0.456552 0.271327 0.061 Uiso 1 1 calc R U . . .
C02B C 0.1821(5) 0.5609(5) -0.03727(19) 0.0635(14) Uani 1 1 d . U . . .
C02C C 0.6923(5) 0.5031(4) 0.4671(2) 0.0668(14) Uani 1 1 d . U . . .
H02N H 0.620944 0.451281 0.443274 0.080 Uiso 1 1 calc R U . . .
H02O H 0.669380 0.542189 0.505206 0.080 Uiso 1 1 calc R U . . .
C02D C -0.2115(5) 0.1830(5) 0.1800(3) 0.0716(16) Uani 1 1 d . U . . .
H02B H -0.193333 0.259730 0.189205 0.107 Uiso 1 1 calc R U . . .
H02C H -0.150387 0.160561 0.203354 0.107 Uiso 1 1 calc R U . . .
H02D H -0.289313 0.158461 0.191401 0.107 Uiso 1 1 calc R U . . .
C02E C -0.0960(5) 0.1339(5) 0.0345(3) 0.0692(15) Uani 1 1 d . U . . .
H02E H -0.152184 0.162287 0.011079 0.083 Uiso 1 1 calc R U . . .
H02F H -0.119455 0.056432 0.021284 0.083 Uiso 1 1 calc R U . . .
C02F C -0.2135(5) 0.1381(5) 0.1137(3) 0.0729(16) Uani 1 1 d . U . . .
H02G H -0.236643 0.060706 0.103897 0.087 Uiso 1 1 calc R U . . .
H02H H -0.273126 0.162809 0.090007 0.087 Uiso 1 1 calc R U . . .
C02G C 0.0279(5) 0.1702(6) 0.0225(3) 0.0792(18) Uani 1 1 d . U . . .
H02I H 0.032597 0.142421 -0.020849 0.119 Uiso 1 1 calc R U . . .
H02J H 0.083529 0.144824 0.047455 0.119 Uiso 1 1 calc R U . . .
H02K H 0.048573 0.246951 0.033127 0.119 Uiso 1 1 calc R U . . .
C02H C 0.9422(6) 0.6975(5) 0.5899(3) 0.0872(19) Uani 1 1 d . U . . .
H02L H 0.859017 0.705109 0.590603 0.105 Uiso 1 1 calc R U . . .
H02M H 0.940657 0.622270 0.572993 0.105 Uiso 1 1 calc R U . . .
C010 C 0.5662(3) 0.5908(3) 0.22556(16) 0.0236(7) Uani 1 1 d . U . . .
C011 C 0.5631(3) 0.5451(3) 0.27468(17) 0.0283(8) Uani 1 1 d . U . . .
H011 H 0.557491 0.586009 0.314095 0.034 Uiso 1 1 calc R U . . .
C012 C 0.7207(3) 0.9111(3) 0.29973(17) 0.0276(7) Uani 1 1 d . U . . .
H012 H 0.676857 0.942602 0.274775 0.033 Uiso 1 1 calc R U . . .
C013 C 0.5047(3) 0.8020(3) 0.45593(16) 0.0308(8) Uani 1 1 d . U . . .
H013 H 0.546669 0.858382 0.489207 0.037 Uiso 1 1 calc R U . . .
C014 C 0.4116(3) 1.1008(3) 0.15746(16) 0.0276(7) Uani 1 1 d . U . . .
C015 C 0.3881(3) 1.1577(3) 0.21239(17) 0.0292(8) Uani 1 1 d . U . . .
H015 H 0.353498 1.216537 0.213411 0.035 Uiso 1 1 calc R U . . .
C016 C 0.1740(3) 0.8717(3) 0.41053(15) 0.0252(7) Uani 1 1 d . U . . .
H016 H 0.152647 0.799363 0.409255 0.030 Uiso 1 1 calc R U . . .
C017 C 0.2144(3) 0.4337(3) 0.22762(17) 0.0277(7) Uani 1 1 d . U . . .
C018 C 0.7575(3) 0.7590(3) 0.32803(15) 0.0253(7) Uani 1 1 d . U . . .
H018 H 0.739790 0.685414 0.323116 0.030 Uiso 1 1 calc R U . . .
C019 C 0.7136(3) 0.7748(3) 0.15614(16) 0.0293(8) Uani 1 1 d . U . . .
H019 H 0.774897 0.782509 0.188800 0.035 Uiso 1 1 calc R U . . .
C020 C 0.1827(3) 0.9468(3) 0.46544(16) 0.0330(8) Uani 1 1 d . U . . .
H020 H 0.166539 0.925385 0.501253 0.040 Uiso 1 1 calc R U . . .
C021 C 0.3881(3) 1.1310(3) 0.09924(18) 0.0341(8) Uani 1 1 d . U . . .
C022 C 0.0301(3) 0.9884(3) 0.15880(18) 0.0359(9) Uani 1 1 d . U . . .
H022 H -0.001591 1.028128 0.134521 0.043 Uiso 1 1 calc R U . . .
C023 C -0.1143(3) 0.5744(3) 0.2321(2) 0.0456(11) Uani 1 1 d . U . . .
H023 H -0.181217 0.552654 0.200806 0.055 Uiso 1 1 calc R U . . .
C024 C -0.0181(3) 0.9744(3) 0.21080(18) 0.0374(9) Uani 1 1 d . U . . .
H024 H -0.083778 1.003829 0.221774 0.045 Uiso 1 1 calc R U . . .
C025 C 0.2552(4) 0.4749(3) 0.04145(18) 0.0454(10) Uani 1 1 d . U . . .
H025 H 0.284645 0.429987 0.010384 0.054 Uiso 1 1 calc R U . . .
C026 C 0.4741(4) 0.7002(3) 0.46304(17) 0.0366(9) Uani 1 1 d . U . . .
H026 H 0.496989 0.686968 0.501167 0.044 Uiso 1 1 calc R U . . .
C027 C 0.1973(4) 0.5475(4) 0.02658(18) 0.0427(10) Uani 1 1 d . U . . .
C029 C -0.0070(4) 0.5478(3) 0.3188(2) 0.0440(10) Uani 1 1 d . U . . .
H029 H 0.000182 0.508555 0.348048 0.053 Uiso 1 1 calc R U . . .
F2 F 0.2355(14) 0.4940(10) -0.0741(4) 0.0827(9) Uani 0.372(10) 1 d . U P A 1
F2A F 0.1669(8) 0.4712(6) -0.0797(2) 0.0827(9) Uani 0.628(10) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
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
P03 Ru01 P02 170.22(3) . . ?
N00A Ru01 P02 94.00(8) . . ?
N00A Ru01 P03 95.72(7) . . ?
N00A Ru01 N00C 76.69(11) . . ?
N00A Ru01 N00B 76.65(11) . . ?
N00C Ru01 P02 90.74(7) . . ?
N00C Ru01 P03 92.54(7) . . ?
N00C Ru01 N00B 153.31(10) . . ?
N00B Ru01 P02 92.36(7) . . ?
N00B Ru01 P03 88.84(7) . . ?
C00J P02 Ru01 118.99(11) . . ?
C00J P02 C00H 101.58(15) . . ?
C00H P02 Ru01 114.50(10) . . ?
C010 P02 Ru01 115.04(11) . . ?
C010 P02 C00J 100.48(15) . . ?
C010 P02 C00H 104.03(15) . . ?
C00Y P03 Ru01 115.04(11) . . ?
C00Y P03 C00I 104.38(14) . . ?
C00O P03 Ru01 119.14(11) . . ?
C00O P03 C00Y 102.53(16) . . ?
C00O P03 C00I 99.90(15) . . ?
C00I P03 Ru01 113.71(10) . . ?
C00Q N00A Ru01 119.2(2) . . ?
C00Q N00A C00M 122.0(3) . . ?
C00M N00A Ru01 118.7(2) . . ?
N00C N00G C00T 121.2(3) . . ?
N00C N00G C017 110.7(3) . . ?
C017 N00G C00T 127.7(3) . . ?
N00B N00F C00L 121.7(3) . . ?
N00B N00F C01A 110.6(3) . . ?
C01A N00F C00L 127.7(3) . . ?
N00G N00C Ru01 138.5(2) . . ?
C00W N00C Ru01 116.0(2) . . ?
C00W N00C N00G 105.5(3) . . ?
N00F N00B Ru01 140.0(2) . . ?
C00N N00B Ru01 114.7(2) . . ?
C00N N00B N00F 105.3(3) . . ?
C00N C00Z H00Z 126.7 . . ?
C01A C00Z H00Z 126.7 . . ?
C01A C00Z C00N 106.5(3) . . ?
C01J C00Y P03 122.5(3) . . ?
C01J C00Y C01O 118.1(3) . . ?
C01O C00Y P03 119.2(3) . . ?
N00C C00W C00M 116.6(3) . . ?
N00C C00W C01H 110.5(3) . . ?
C01H C00W C00M 132.8(3) . . ?
C00O C00V H00V 119.9 . . ?
C00O C00V C01F 120.2(3) . . ?
C01F C00V H00V 119.9 . . ?
C00L C00U H00U 120.1 . . ?
C01C C00U H00U 120.1 . . ?
C01C C00U C00L 119.7(3) . . ?
C00S C00T N00G 120.3(3) . . ?
C00S C00T C01P 120.2(3) . . ?
C01P C00T N00G 119.5(3) . . ?
C00T C00S H00S 120.1 . . ?
C00T C00S C01M 119.9(3) . . ?
C01M C00S H00S 120.1 . . ?
C00L C00R H00R 120.3 . . ?
C015 C00R H00R 120.3 . . ?
C015 C00R C00L 119.3(3) . . ?
N00A C00Q C00N 111.8(3) . . ?
N00A C00Q C013 119.9(3) . . ?
C013 C00Q C00N 128.3(3) . . ?
C00V C00O P03 122.0(3) . . ?
C00V C00O C01Y 118.9(3) . . ?
C01Y C00O P03 119.1(3) . . ?
N00B C00N C00Z 110.7(3) . . ?
N00B C00N C00Q 117.5(3) . . ?
C00Z C00N C00Q 131.8(3) . . ?
N00A C00M C00W 111.9(3) . . ?
N00A C00M C01S 120.0(3) . . ?
C01S C00M C00W 128.0(3) . . ?
C00U C00L N00F 119.7(3) . . ?
C00R C00L N00F 119.8(3) . . ?
C00R C00L C00U 120.5(3) . . ?
C02E O00K C02F 113.7(4) . . ?
C01K C00J P02 120.4(3) . . ?
C019 C00J P02 121.0(3) . . ?
C019 C00J C01K 118.3(3) . . ?
C01E C00I P03 118.0(2) . . ?
C016 C00I P03 124.0(3) . . ?
C016 C00I C01E 117.9(3) . . ?
C012 C00H P02 117.8(3) . . ?
C018 C00H P02 124.5(3) . . ?
C018 C00H C012 117.6(3) . . ?
N00F C01A C01X 122.6(3) . . ?
C00Z C01A N00F 107.0(3) . . ?
C00Z C01A C01X 130.2(3) . . ?
C01D C01B H01B 119.9 . . ?
C01D C01B C012 120.1(3) . . ?
C012 C01B H01B 119.9 . . ?
C00U C01C H01C 120.0 . . ?
C00U C01C C014 120.0(3) . . ?
C014 C01C H01C 120.0 . . ?
C01B C01D H01D 120.3 . . ?
C01N C01D C01B 119.4(3) . . ?
C01N C01D H01D 120.3 . . ?
C00I C01E H01E 119.3 . . ?
C01G C01E C00I 121.3(3) . . ?
C01G C01E H01E 119.3 . . ?
C00V C01F H01F 119.6 . . ?
C022 C01F C00V 120.8(3) . . ?
C022 C01F H01F 119.6 . . ?
C01E C01G H01G 120.0 . . ?
C01L C01G C01E 119.9(4) . . ?
C01L C01G H01G 120.0 . . ?
C00W C01H H01H 126.9 . . ?
C017 C01H C00W 106.3(3) . . ?
C017 C01H H01H 126.9 . . ?
C01Z C01I H01I 119.9 . . ?
C01Z C01I C010 120.3(4) . . ?
C010 C01I H01I 119.9 . . ?
C00Y C01J H01J 120.0 . . ?
C00Y C01J C023 120.1(4) . . ?
C023 C01J H01J 120.0 . . ?
C00J C01K H01K 119.7 . . ?
C01T C01K C00J 120.6(3) . . ?
C01T C01K H01K 119.7 . . ?
C01G C01L H01L 120.2 . . ?
C020 C01L C01G 119.5(3) . . ?
C020 C01L H01L 120.2 . . ?
C00S C01M H01M 119.8 . . ?
C027 C01M C00S 120.4(4) . . ?
C027 C01M H01M 119.8 . . ?
C01D C01N H01N 119.5 . . ?
C01D C01N C018 120.9(3) . . ?
C018 C01N H01N 119.5 . . ?
C00Y C01O H01O 119.5 . . ?
C029 C01O C00Y 121.0(4) . . ?
C029 C01O H01O 119.5 . . ?
C00T C01P H01P 120.6 . . ?
C025 C01P C00T 118.8(4) . . ?
C025 C01P H01P 120.6 . . ?
C01R C01Q H01Q 120.1 . . ?
C01R C01Q C011 119.7(4) . . ?
C011 C01Q H01Q 120.1 . . ?
C01Q C01R H01R 119.8 . . ?
C01Z C01R C01Q 120.4(4) . . ?
C01Z C01R H01R 119.8 . . ?
C00M C01S H01S 120.6 . . ?
C026 C01S C00M 118.8(3) . . ?
C026 C01S H01S 120.6 . . ?
C01K C01T H01T 120.0 . . ?
C01V C01T C01K 120.0(4) . . ?
C01V C01T H01T 120.0 . . ?
H01A C01U H01U 109.5 . . ?
H01A C01U H01V 109.5 . . ?
H01U C01U H01V 109.5 . . ?
C017 C01U H01A 109.5 . . ?
C017 C01U H01U 109.5 . . ?
C017 C01U H01V 109.5 . . ?
C01T C01V H01W 120.0 . . ?
C01W C01V C01T 119.9(3) . . ?
C01W C01V H01W 120.0 . . ?
C01V C01W H01X 119.8 . . ?
C01V C01W C019 120.5(4) . . ?
C019 C01W H01X 119.8 . . ?
C01A C01X H01Y 109.5 . . ?
C01A C01X H 109.5 . . ?
C01A C01X HA 109.5 . . ?
H01Y C01X H 109.5 . . ?
H01Y C01X HA 109.5 . . ?
H C01X HA 109.5 . . ?
C00O C01Y H01Z 119.7 . . ?
C024 C01Y C00O 120.6(3) . . ?
C024 C01Y H01Z 119.7 . . ?
C01I C01Z H01 119.8 . . ?
C01R C01Z C01I 120.4(4) . . ?
C01R C01Z H01 119.8 . . ?
C023 C02A H02A 120.0 . . ?
C023 C02A C029 120.1(4) . . ?
C029 C02A H02A 120.0 . . ?
F00X C02B F00P 102.3(5) . . ?
F00X C02B C027 112.4(4) . . ?
F00X C02B F2 90.0(7) . . ?
F00P C02B C027 113.6(4) . . ?
F00P C02B F2 125.3(6) . . ?
F2 C02B C027 109.8(6) . . ?
F2A C02B F00X 117.1(5) . . ?
F2A C02B F00P 97.4(5) . . ?
F2A C02B C027 112.6(5) . . ?
Cl06 C02C H02N 109.5 . . ?
Cl06 C02C H02O 109.5 . . ?
Cl1 C02C Cl06 110.6(3) . . ?
Cl1 C02C H02N 109.5 . . ?
Cl1 C02C H02O 109.5 . . ?
H02N C02C H02O 108.1 . . ?
H02B C02D H02C 109.5 . . ?
H02B C02D H02D 109.5 . . ?
H02C C02D H02D 109.5 . . ?
C02F C02D H02B 109.5 . . ?
C02F C02D H02C 109.5 . . ?
C02F C02D H02D 109.5 . . ?
O00K C02E H02E 109.9 . . ?
O00K C02E H02F 109.9 . . ?
O00K C02E C02G 109.1(4) . . ?
H02E C02E H02F 108.3 . . ?
C02G C02E H02E 109.9 . . ?
C02G C02E H02F 109.9 . . ?
O00K C02F C02D 110.1(4) . . ?
O00K C02F H02G 109.6 . . ?
O00K C02F H02H 109.6 . . ?
C02D C02F H02G 109.6 . . ?
C02D C02F H02H 109.6 . . ?
H02G C02F H02H 108.2 . . ?
C02E C02G H02I 109.5 . . ?
C02E C02G H02J 109.5 . . ?
C02E C02G H02K 109.5 . . ?
H02I C02G H02J 109.5 . . ?
H02I C02G H02K 109.5 . . ?
H02J C02G H02K 109.5 . . ?
Cl05 C02H H02L 109.2 . . ?
Cl05 C02H H02M 109.2 . . ?
Cl C02H Cl05 112.3(4) . . ?
Cl C02H H02L 109.2 . . ?
Cl C02H H02M 109.2 . . ?
H02L C02H H02M 107.9 . . ?
C01I C010 P02 121.8(3) . . ?
C01I C010 C011 118.4(3) . . ?
C011 C010 P02 119.7(3) . . ?
C01Q C011 C010 120.7(4) . . ?
C01Q C011 H011 119.7 . . ?
C010 C011 H011 119.7 . . ?
C00H C012 H012 119.4 . . ?
C01B C012 C00H 121.2(3) . . ?
C01B C012 H012 119.4 . . ?
C00Q C013 H013 120.6 . . ?
C00Q C013 C026 118.9(3) . . ?
C026 C013 H013 120.6 . . ?
C01C C014 C021 117.9(3) . . ?
C015 C014 C01C 120.1(3) . . ?
C015 C014 C021 122.0(3) . . ?
C00R C015 C014 120.4(3) . . ?
C00R C015 H015 119.8 . . ?
C014 C015 H015 119.8 . . ?
C00I C016 H016 119.7 . . ?
C00I C016 C020 120.6(3) . . ?
C020 C016 H016 119.7 . . ?
N00G C017 C01U 122.4(3) . . ?
C01H C017 N00G 107.0(3) . . ?
C01H C017 C01U 130.4(3) . . ?
C00H C018 C01N 120.7(3) . . ?
C00H C018 H018 119.7 . . ?
C01N C018 H018 119.7 . . ?
C00J C019 H019 119.7 . . ?
C01W C019 C00J 120.6(3) . . ?
C01W C019 H019 119.7 . . ?
C01L C020 C016 120.7(3) . . ?
C01L C020 H020 119.7 . . ?
C016 C020 H020 119.7 . . ?
F009 C021 F00D 105.0(3) . . ?
F009 C021 C014 112.6(3) . . ?
F00E C021 F009 105.9(3) . . ?
F00E C021 F00D 106.3(3) . . ?
F00E C021 C014 113.2(3) . . ?
F00D C021 C014 113.1(3) . . ?
C01F C022 H022 120.4 . . ?
C01F C022 C024 119.3(3) . . ?
C024 C022 H022 120.4 . . ?
C01J C023 H023 119.6 . . ?
C02A C023 C01J 120.8(4) . . ?
C02A C023 H023 119.6 . . ?
C01Y C024 C022 120.2(4) . . ?
C01Y C024 H024 119.9 . . ?
C022 C024 H024 119.9 . . ?
C01P C025 H025 119.4 . . ?
C027 C025 C01P 121.3(4) . . ?
C027 C025 H025 119.4 . . ?
C01S C026 C013 120.4(3) . . ?
C01S C026 H026 119.8 . . ?
C013 C026 H026 119.8 . . ?
C01M C027 C02B 118.4(4) . . ?
C025 C027 C01M 119.5(4) . . ?
C025 C027 C02B 122.0(4) . . ?
C01O C029 H029 120.0 . . ?
C02A C029 C01O 119.9(4) . . ?
C02A C029 H029 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P02 2.3547(8) . ?
Ru01 P03 2.3370(8) . ?
Ru01 N00A 2.063(3) . ?
Ru01 N00C 2.073(3) . ?
Ru01 N00B 2.094(3) . ?
P02 C00J 1.839(3) . ?
P02 C00H 1.847(3) . ?
P02 C010 1.833(3) . ?
P03 C00Y 1.840(3) . ?
P03 C00O 1.837(3) . ?
P03 C00I 1.849(3) . ?
Cl05 C02H 1.738(7) . ?
Cl06 C02C 1.801(7) . ?
Cl1 C02C 1.753(6) . ?
Cl C02H 1.735(7) . ?
F009 C021 1.335(4) . ?
F00X C02B 1.333(6) . ?
F00P C02B 1.338(7) . ?
F00E C021 1.330(5) . ?
F00D C021 1.342(5) . ?
N00A C00Q 1.346(4) . ?
N00A C00M 1.355(4) . ?
N00G N00C 1.364(4) . ?
N00G C00T 1.423(4) . ?
N00G C017 1.378(4) . ?
N00F N00B 1.373(4) . ?
N00F C00L 1.424(4) . ?
N00F C01A 1.380(4) . ?
N00C C00W 1.347(4) . ?
N00B C00N 1.350(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C00N 1.398(5) . ?
C00Z C01A 1.364(5) . ?
C00Y C01J 1.390(5) . ?
C00Y C01O 1.396(5) . ?
C00W C00M 1.456(5) . ?
C00W C01H 1.401(5) . ?
C00V H00V 0.9500 . ?
C00V C00O 1.391(5) . ?
C00V C01F 1.392(5) . ?
C00U H00U 0.9500 . ?
C00U C00L 1.395(5) . ?
C00U C01C 1.375(5) . ?
C00T C00S 1.384(5) . ?
C00T C01P 1.393(5) . ?
C00S H00S 0.9500 . ?
C00S C01M 1.387(5) . ?
C00R H00R 0.9500 . ?
C00R C00L 1.390(5) . ?
C00R C015 1.383(5) . ?
C00Q C00N 1.454(5) . ?
C00Q C013 1.382(5) . ?
C00O C01Y 1.395(5) . ?
C00M C01S 1.388(5) . ?
O00K C02E 1.401(6) . ?
O00K C02F 1.412(6) . ?
C00J C01K 1.398(5) . ?
C00J C019 1.391(5) . ?
C00I C01E 1.390(5) . ?
C00I C016 1.390(5) . ?
C00H C012 1.403(5) . ?
C00H C018 1.387(5) . ?
C01A C01X 1.490(5) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.379(6) . ?
C01B C012 1.384(5) . ?
C01C H01C 0.9500 . ?
C01C C014 1.394(5) . ?
C01D H01D 0.9500 . ?
C01D C01N 1.371(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.385(5) . ?
C01F H01F 0.9500 . ?
C01F C022 1.377(6) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.381(6) . ?
C01H H01H 0.9500 . ?
C01H C017 1.363(5) . ?
C01I H01I 0.9500 . ?
C01I C01Z 1.388(5) . ?
C01I C010 1.398(5) . ?
C01J H01J 0.9500 . ?
C01J C023 1.397(6) . ?
C01K H01K 0.9500 . ?
C01K C01T 1.386(5) . ?
C01L H01L 0.9500 . ?
C01L C020 1.370(6) . ?
C01M H01M 0.9500 . ?
C01M C027 1.380(6) . ?
C01N H01N 0.9500 . ?
C01N C018 1.391(5) . ?
C01O H01O 0.9500 . ?
C01O C029 1.390(5) . ?
C01P H01P 0.9500 . ?
C01P C025 1.390(6) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.382(6) . ?
C01Q C011 1.388(5) . ?
C01R H01R 0.9500 . ?
C01R C01Z 1.370(6) . ?
C01S H01S 0.9500 . ?
C01S C026 1.378(6) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.381(6) . ?
C01U H01A 0.9800 . ?
C01U H01U 0.9800 . ?
C01U H01V 0.9800 . ?
C01U C017 1.493(5) . ?
C01V H01W 0.9500 . ?
C01V C01W 1.373(6) . ?
C01W H01X 0.9500 . ?
C01W C019 1.384(5) . ?
C01X H01Y 0.9800 . ?
C01X H 0.9800 . ?
C01X HA 0.9800 . ?
C01Y H01Z 0.9500 . ?
C01Y C024 1.386(5) . ?
C01Z H01 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C023 1.364(7) . ?
C02A C029 1.371(7) . ?
C02B C027 1.505(6) . ?
C02B F2 1.360(13) . ?
C02B F2A 1.325(8) . ?
C02C H02N 0.9900 . ?
C02C H02O 0.9900 . ?
C02D H02B 0.9800 . ?
C02D H02C 0.9800 . ?
C02D H02D 0.9800 . ?
C02D C02F 1.483(8) . ?
C02E H02E 0.9900 . ?
C02E H02F 0.9900 . ?
C02E C02G 1.497(8) . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02H H02L 0.9900 . ?
C02H H02M 0.9900 . ?
C010 C011 1.398(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C026 1.400(5) . ?
C014 C015 1.384(5) . ?
C014 C021 1.491(5) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C020 1.391(5) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C022 C024 1.393(6) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C027 1.373(7) . ?
C026 H026 0.9500 . ?
C029 H029 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
Ru01 P02 C00J C01K -32.1(3) . . . . ?
Ru01 P02 C00J C019 153.2(2) . . . . ?
Ru01 P02 C00H C012 -67.5(3) . . . . ?
Ru01 P02 C00H C018 108.3(3) . . . . ?
Ru01 P02 C010 C01I 114.3(3) . . . . ?
Ru01 P02 C010 C011 -62.3(3) . . . . ?
Ru01 P03 C00Y C01J -114.7(3) . . . . ?
Ru01 P03 C00Y C01O 59.5(3) . . . . ?
Ru01 P03 C00O C00V 8.9(3) . . . . ?
Ru01 P03 C00O C01Y -168.8(3) . . . . ?
Ru01 P03 C00I C01E 86.5(3) . . . . ?
Ru01 P03 C00I C016 -89.3(3) . . . . ?
Ru01 N00A C00Q C00N 3.3(4) . . . . ?
Ru01 N00A C00Q C013 -175.6(2) . . . . ?
Ru01 N00A C00M C00W -2.7(4) . . . . ?
Ru01 N00A C00M C01S 174.4(3) . . . . ?
Ru01 N00C C00W C00M -0.8(4) . . . . ?
Ru01 N00C C00W C01H 177.9(2) . . . . ?
Ru01 N00B C00N C00Z 177.8(2) . . . . ?
Ru01 N00B C00N C00Q -2.4(4) . . . . ?
P02 C00J C01K C01T -175.4(3) . . . . ?
P02 C00J C019 C01W 175.5(3) . . . . ?
P02 C00H C012 C01B 174.5(3) . . . . ?
P02 C00H C018 C01N -174.4(3) . . . . ?
P02 C010 C011 C01Q 178.1(3) . . . . ?
P03 C00Y C01J C023 174.8(3) . . . . ?
P03 C00Y C01O C029 -176.0(3) . . . . ?
P03 C00O C01Y C024 176.1(3) . . . . ?
P03 C00I C01E C01G -177.1(3) . . . . ?
P03 C00I C016 C020 177.5(3) . . . . ?
F00X C02B C027 C01M 78.4(6) . . . . ?
F00X C02B C027 C025 -99.9(6) . . . . ?
F00P C02B C027 C01M -37.2(6) . . . . ?
F00P C02B C027 C025 144.4(5) . . . . ?
N00A C00Q C00N N00B -0.5(4) . . . . ?
N00A C00Q C00N C00Z 179.2(3) . . . . ?
N00A C00Q C013 C026 1.3(5) . . . . ?
N00A C00M C01S C026 1.2(5) . . . . ?
N00G N00C C00W C00M -179.6(3) . . . . ?
N00G N00C C00W C01H -1.0(4) . . . . ?
N00G C00T C00S C01M 179.1(3) . . . . ?
N00G C00T C01P C025 179.9(3) . . . . ?
N00F N00B C00N C00Z -1.1(3) . . . . ?
N00F N00B C00N C00Q 178.7(3) . . . . ?
N00C N00G C00T C00S -60.7(4) . . . . ?
N00C N00G C00T C01P 119.3(3) . . . . ?
N00C N00G C017 C01H -1.3(4) . . . . ?
N00C N00G C017 C01U 174.2(3) . . . . ?
N00C C00W C00M N00A 2.2(4) . . . . ?
N00C C00W C00M C01S -174.6(3) . . . . ?
N00C C00W C01H C017 0.2(4) . . . . ?
N00B N00F C00L C00U -49.8(4) . . . . ?
N00B N00F C00L C00R 130.9(3) . . . . ?
N00B N00F C01A C00Z -1.3(4) . . . . ?
N00B N00F C01A C01X 173.9(3) . . . . ?
C00Y P03 C00O C00V -119.4(3) . . . . ?
C00Y P03 C00O C01Y 62.9(3) . . . . ?
C00Y P03 C00I C01E -147.4(3) . . . . ?
C00Y P03 C00I C016 36.9(3) . . . . ?
C00Y C01J C023 C02A 0.4(6) . . . . ?
C00Y C01O C029 C02A 1.7(6) . . . . ?
C00W C00M C01S C026 177.8(3) . . . . ?
C00W C01H C017 N00G 0.7(4) . . . . ?
C00W C01H C017 C01U -174.3(4) . . . . ?
C00V C00O C01Y C024 -1.7(6) . . . . ?
C00V C01F C022 C024 -1.7(6) . . . . ?
C00U C01C C014 C015 -0.8(5) . . . . ?
C00U C01C C014 C021 178.0(3) . . . . ?
C00T N00G N00C Ru01 9.8(5) . . . . ?
C00T N00G N00C C00W -171.7(3) . . . . ?
C00T N00G C017 C01H 171.3(3) . . . . ?
C00T N00G C017 C01U -13.3(5) . . . . ?
C00T C00S C01M C027 1.3(6) . . . . ?
C00T C01P C025 C027 0.8(6) . . . . ?
C00S C00T C01P C025 -0.2(5) . . . . ?
C00S C01M C027 C02B -179.1(4) . . . . ?
C00S C01M C027 C025 -0.6(6) . . . . ?
C00Q N00A C00M C00W -178.5(3) . . . . ?
C00Q N00A C00M C01S -1.4(5) . . . . ?
C00Q C013 C026 C01S -1.4(6) . . . . ?
C00O P03 C00Y C01J 16.2(3) . . . . ?
C00O P03 C00Y C01O -169.6(3) . . . . ?
C00O P03 C00I C01E -41.6(3) . . . . ?
C00O P03 C00I C016 142.7(3) . . . . ?
C00O C00V C01F C022 0.9(6) . . . . ?
C00O C01Y C024 C022 0.9(6) . . . . ?
C00N C00Z C01A N00F 0.6(4) . . . . ?
C00N C00Z C01A C01X -174.1(4) . . . . ?
C00N C00Q C013 C026 -177.5(3) . . . . ?
C00M N00A C00Q C00N 179.1(3) . . . . ?
C00M N00A C00Q C013 0.1(5) . . . . ?
C00M C00W C01H C017 178.5(4) . . . . ?
C00M C01S C026 C013 0.2(6) . . . . ?
C00L N00F N00B Ru01 4.3(5) . . . . ?
C00L N00F N00B C00N -177.3(3) . . . . ?
C00L N00F C01A C00Z 177.3(3) . . . . ?
C00L N00F C01A C01X -7.4(5) . . . . ?
C00L C00U C01C C014 0.1(5) . . . . ?
C00L C00R C015 C014 -0.2(5) . . . . ?
C00J P02 C00H C012 62.1(3) . . . . ?
C00J P02 C00H C018 -122.1(3) . . . . ?
C00J P02 C010 C01I -14.8(3) . . . . ?
C00J P02 C010 C011 168.6(3) . . . . ?
C00J C01K C01T C01V 0.1(6) . . . . ?
C00I P03 C00Y C01J 120.0(3) . . . . ?
C00I P03 C00Y C01O -65.8(3) . . . . ?
C00I P03 C00O C00V 133.3(3) . . . . ?
C00I P03 C00O C01Y -44.4(3) . . . . ?
C00I C01E C01G C01L -0.9(6) . . . . ?
C00I C016 C020 C01L -0.5(5) . . . . ?
C00H P02 C00J C01K -158.8(3) . . . . ?
C00H P02 C00J C019 26.5(3) . . . . ?
C00H P02 C010 C01I -119.6(3) . . . . ?
C00H P02 C010 C011 63.7(3) . . . . ?
C01A N00F N00B Ru01 -177.0(2) . . . . ?
C01A N00F N00B C00N 1.5(3) . . . . ?
C01A N00F C00L C00U 131.7(4) . . . . ?
C01A N00F C00L C00R -47.6(5) . . . . ?
C01A C00Z C00N N00B 0.3(4) . . . . ?
C01A C00Z C00N C00Q -179.4(3) . . . . ?
C01B C01D C01N C018 -1.1(5) . . . . ?
C01C C00U C00L N00F -178.8(3) . . . . ?
C01C C00U C00L C00R 0.5(5) . . . . ?
C01C C014 C015 C00R 0.8(5) . . . . ?
C01C C014 C021 F009 -69.2(4) . . . . ?
C01C C014 C021 F00E 51.0(5) . . . . ?
C01C C014 C021 F00D 172.0(3) . . . . ?
C01D C01B C012 C00H 0.4(5) . . . . ?
C01D C01N C018 C00H -0.1(5) . . . . ?
C01E C00I C016 C020 1.8(5) . . . . ?
C01E C01G C01L C020 2.2(6) . . . . ?
C01F C00V C00O P03 -176.9(3) . . . . ?
C01F C00V C00O C01Y 0.9(5) . . . . ?
C01F C022 C024 C01Y 0.8(6) . . . . ?
C01G C01L C020 C016 -1.5(6) . . . . ?
C01H C00W C00M N00A -176.1(3) . . . . ?
C01H C00W C00M C01S 7.1(6) . . . . ?
C01I C010 C011 C01Q 1.4(5) . . . . ?
C01J C00Y C01O C029 -1.6(5) . . . . ?
C01K C00J C019 C01W 0.7(5) . . . . ?
C01K C01T C01V C01W 0.4(6) . . . . ?
C01O C00Y C01J C023 0.6(5) . . . . ?
C01P C00T C00S C01M -0.8(5) . . . . ?
C01P C025 C027 C01M -0.4(6) . . . . ?
C01P C025 C027 C02B 178.0(4) . . . . ?
C01Q C01R C01Z C01I 1.3(6) . . . . ?
C01R C01Q C011 C010 0.2(5) . . . . ?
C01T C01V C01W C019 -0.3(6) . . . . ?
C01V C01W C019 C00J -0.3(6) . . . . ?
C01Z C01I C010 P02 -178.3(3) . . . . ?
C01Z C01I C010 C011 -1.7(5) . . . . ?
C02E O00K C02F C02D -177.0(5) . . . . ?
C02F O00K C02E C02G -179.5(5) . . . . ?
C010 P02 C00J C01K 94.3(3) . . . . ?
C010 P02 C00J C019 -80.3(3) . . . . ?
C010 P02 C00H C012 166.2(3) . . . . ?
C010 P02 C00H C018 -18.1(3) . . . . ?
C010 C01I C01Z C01R 0.4(6) . . . . ?
C011 C01Q C01R C01Z -1.6(6) . . . . ?
C012 C00H C018 C01N 1.4(5) . . . . ?
C012 C01B C01D C01N 0.9(5) . . . . ?
C013 C00Q C00N N00B 178.3(3) . . . . ?
C013 C00Q C00N C00Z -1.9(6) . . . . ?
C015 C00R C00L N00F 178.8(3) . . . . ?
C015 C00R C00L C00U -0.5(5) . . . . ?
C015 C014 C021 F009 109.6(4) . . . . ?
C015 C014 C021 F00E -130.2(4) . . . . ?
C015 C014 C021 F00D -9.2(5) . . . . ?
C016 C00I C01E C01G -1.1(5) . . . . ?
C017 N00G N00C Ru01 -177.0(2) . . . . ?
C017 N00G N00C C00W 1.4(3) . . . . ?
C017 N00G C00T C00S 127.5(4) . . . . ?
C017 N00G C00T C01P -52.6(5) . . . . ?
C018 C00H C012 C01B -1.6(5) . . . . ?
C019 C00J C01K C01T -0.6(5) . . . . ?
C021 C014 C015 C00R -177.9(3) . . . . ?
C023 C02A C029 C01O -0.7(6) . . . . ?
C029 C02A C023 C01J -0.3(6) . . . . ?
F2 C02B C027 C01M 177.0(8) . . . . ?
F2 C02B C027 C025 -1.4(9) . . . . ?
F2A C02B C027 C01M -146.8(6) . . . . ?
F2A C02B C027 C025 34.9(7) . . . . ?
