#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:54:19 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714639.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_7714639
loop_
_publ_author_name
'Saha, Abhijit'
'Mondal, Indranil'
'Kumari, Anuj'
'Sonkar, Avinash Kumar'
'Mishra, Ramranjan'
'Kulshreshtha, Ritu'
'Patra, Ashis K.'
_publ_section_title
;
 Hyphenation of lipophilic ruthenium(II)-diphosphine core with
 5-fluorouracil: an effective metallodrug against glioblastoma brain
 cancer cells.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1551
_journal_page_last               1567
_journal_paper_doi               10.1039/d3dt02941g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C56 H50 F N2 O2 P4 Ru, F6 P, C2 H6 O S'
_chemical_formula_sum            'C58 H56 F7 N2 O3 P5 Ru S'
_chemical_formula_weight         1250.02
_chemical_name_systematic        abhijeet
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5354(4)
_cell_length_b                   20.8155(6)
_cell_length_c                   17.9751(5)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.41
_cell_volume                     5427.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         2.772
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1866 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8345.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²+20.9923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8769
_reflns_number_total             10709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02941g2.cif
_cod_data_source_block           abhijeet_0m_a
_cod_depositor_comments          'Adding full bibliography for 7714639.cif.'
_cod_database_code               7714639
_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   0.918
_shelx_estimated_absorpt_t_min   0.898
_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, All O(H) groups
2. Restrained distances
 C2-O2
 1.5 with sigma of 0.02
3. Rigid bond restraints
 N1, C4, C3, C2, N2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C18(H18A,H18B), C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C38(H38), C16(H16), C6(H6), C39(H39), C40(H40), C26(H26), C52(H52),
 C15(H15), C54(H54), C12(H12), C46(H46), C35(H35), C34(H34), C55(H55), C36(H36),
  C7(H7), C42(H42), C48(H48), C9(H9), C14(H14), C13(H13), C56(H56), C20(H20),
 C53(H53), C41(H41), C8(H8), C50(H50), C33(H33), C32(H32), C22(H22), C47(H47),
 C49(H49), C24(H24), C27(H27), C21(H21), C30(H30), C23(H23), C28(H28), C29(H29),
  C4(H4)
5.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru 0.70224(2) 0.39384(2) 0.80598(2) 0.02584(12) Uani 1 1 d . . . . .
P3 P 0.57518(8) 0.35469(5) 0.73616(6) 0.0255(2) Uani 1 1 d . . . . .
P1 P 0.60687(8) 0.41816(6) 0.89955(6) 0.0307(3) Uani 1 1 d . . . . .
P4 P 0.73281(8) 0.28257(5) 0.82314(6) 0.0292(3) Uani 1 1 d . . . . .
P2 P 0.69571(8) 0.50727(6) 0.78365(6) 0.0301(3) Uani 1 1 d . . . . .
P5 P 0.28279(10) 0.16982(8) 0.81040(8) 0.0447(3) Uani 1 1 d . . . . .
S1 S 0.92149(14) 0.40685(10) 0.54056(13) 0.0786(6) Uani 1 1 d . . . . .
F4 F 0.3207(2) 0.09881(17) 0.7967(2) 0.0614(9) Uani 1 1 d . . . . .
O1 O 0.8099(2) 0.39826(16) 0.7252(2) 0.0401(8) Uani 1 1 d . . . . .
F7 F 0.2442(3) 0.24024(19) 0.8261(2) 0.0727(11) Uani 1 1 d . . . . .
F3 F 0.3866(3) 0.1946(2) 0.8219(3) 0.0850(13) Uani 1 1 d . . . . .
C5 C 0.5905(3) 0.3330(2) 0.6386(2) 0.0278(9) Uani 1 1 d . . . . .
F2 F 0.2852(4) 0.1843(2) 0.7256(2) 0.0969(16) Uani 1 1 d . . . . .
F6 F 0.1815(3) 0.1434(2) 0.8016(3) 0.0873(14) Uani 1 1 d . . . . .
F5 F 0.2869(3) 0.1562(3) 0.8970(2) 0.0942(15) Uani 1 1 d . . . . .
C43 C 0.5562(3) 0.4976(2) 0.8768(3) 0.0356(10) Uani 1 1 d . . . . .
H43A H 0.508434 0.492965 0.835382 0.043 Uiso 1 1 calc R U . . .
H43B H 0.526147 0.514428 0.920650 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6461(3) 0.5337(2) 0.6928(3) 0.0338(10) Uani 1 1 d . . . . .
C10 C 0.5164(4) 0.3070(3) 0.5963(3) 0.0387(11) Uani 1 1 d . . . . .
H10 H 0.457556 0.305137 0.616346 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7412(3) 0.1839(3) 0.9299(3) 0.0413(11) Uani 1 1 d . . . . .
H38 H 0.731589 0.155001 0.889183 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7473(3) 0.2494(2) 0.9170(3) 0.0330(10) Uani 1 1 d . . . . .
C51 C 0.8075(3) 0.5497(2) 0.7921(3) 0.0375(11) Uani 1 1 d . . . . .
C11 C 0.4601(3) 0.3909(2) 0.7266(2) 0.0298(9) Uani 1 1 d . . . . .
C25 C 0.6642(4) 0.4331(2) 0.9924(3) 0.0365(11) Uani 1 1 d . . . . .
N1 N 0.8474(3) 0.4059(2) 0.8472(3) 0.0439(10) Uani 1 1 d . U . . .
C16 C 0.4468(3) 0.4469(2) 0.6852(3) 0.0361(10) Uani 1 1 d . . . . .
H16 H 0.497779 0.466834 0.664000 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6286(4) 0.5447(2) 0.8545(3) 0.0394(11) Uani 1 1 d . . . . .
H44A H 0.669499 0.556473 0.898529 0.047 Uiso 1 1 calc R U . . .
H44B H 0.598653 0.584353 0.834344 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6755(3) 0.3364(2) 0.6082(3) 0.0345(10) Uani 1 1 d . . . . .
H6 H 0.726932 0.353925 0.636516 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6408(3) 0.2349(2) 0.7752(3) 0.0356(10) Uani 1 1 d . . . . .
H18A H 0.658025 0.223870 0.724346 0.043 Uiso 1 1 calc R U . . .
H18B H 0.632062 0.194348 0.802758 0.043 Uiso 1 1 calc R U . . .
C39 C 0.7493(4) 0.1605(3) 1.0027(3) 0.0526(15) Uani 1 1 d . . . . .
H39 H 0.745090 0.115643 1.011387 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5517(3) 0.2734(2) 0.7709(2) 0.0308(9) Uani 1 1 d . . . . .
H17A H 0.527096 0.276116 0.820879 0.037 Uiso 1 1 calc R U . . .
H17B H 0.505158 0.251876 0.736871 0.037 Uiso 1 1 calc R U . . .
C40 C 0.7633(4) 0.2019(3) 1.0620(3) 0.0523(15) Uani 1 1 d . . . . .
H40 H 0.766020 0.185595 1.111435 0.063 Uiso 1 1 calc R U . . .
N2 N 0.9634(3) 0.4097(2) 0.7585(4) 0.0618(14) Uani 1 1 d . U . . .
C26 C 0.6271(4) 0.4137(3) 1.0588(3) 0.0437(12) Uani 1 1 d . . . . .
H26 H 0.569827 0.391627 1.057167 0.052 Uiso 1 1 calc R U . . .
C52 C 0.8649(4) 0.5476(2) 0.7326(3) 0.0410(11) Uani 1 1 d . . . . .
H52 H 0.843231 0.528196 0.687027 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3598(4) 0.4741(3) 0.6745(3) 0.0432(12) Uani 1 1 d . . . . .
H15 H 0.351363 0.512481 0.646325 0.052 Uiso 1 1 calc R U . . .
C54 C 0.9845(4) 0.6033(3) 0.8038(4) 0.0506(14) Uani 1 1 d . . . . .
H54 H 1.045155 0.620593 0.808003 0.061 Uiso 1 1 calc R U . . .
F1 F 1.0679(3) 0.4058(3) 0.9457(3) 0.1088(18) Uani 1 1 d . . . . .
C12 C 0.3846(3) 0.3618(2) 0.7562(3) 0.0351(10) Uani 1 1 d . . . . .
H12 H 0.392548 0.323328 0.784232 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5823(4) 0.5835(2) 0.6840(3) 0.0408(11) Uani 1 1 d . . . . .
H46 H 0.567333 0.608135 0.726055 0.049 Uiso 1 1 calc R U . . .
C35 C 0.9258(4) 0.2273(3) 0.6767(3) 0.0479(13) Uani 1 1 d . . . . .
H35 H 0.926410 0.215306 0.625710 0.057 Uiso 1 1 calc R U . . .
C34 C 1.0064(4) 0.2306(3) 0.7188(3) 0.0469(13) Uani 1 1 d . . . . .
H34 H 1.063131 0.222170 0.697206 0.056 Uiso 1 1 calc R U . . .
C55 C 0.9293(4) 0.6082(3) 0.8618(3) 0.0560(15) Uani 1 1 d . . . . .
H55 H 0.950529 0.630045 0.906042 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8420(4) 0.2411(2) 0.7069(3) 0.0399(11) Uani 1 1 d . . . . .
H36 H 0.786411 0.239669 0.676199 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8396(3) 0.2570(2) 0.7822(3) 0.0324(10) Uani 1 1 d . . . . .
C7 C 0.6857(4) 0.3142(3) 0.5363(3) 0.0428(12) Uani 1 1 d . . . . .
H7 H 0.743670 0.317743 0.515116 0.051 Uiso 1 1 calc R U . . .
C42 C 0.7647(4) 0.2899(3) 0.9770(3) 0.0441(12) Uani 1 1 d . . . . .
H42 H 0.771013 0.334679 0.968555 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5638(4) 0.5632(3) 0.5530(3) 0.0502(14) Uani 1 1 d . . . . .
H48 H 0.535517 0.573171 0.505290 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5275(4) 0.2839(3) 0.5256(3) 0.0489(14) Uani 1 1 d . . . . .
H9 H 0.476424 0.265784 0.497344 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2856(4) 0.4451(3) 0.7050(3) 0.0436(12) Uani 1 1 d . . . . .
H14 H 0.226136 0.464021 0.698501 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2975(4) 0.3888(3) 0.7448(3) 0.0424(12) Uani 1 1 d . . . . .
H13 H 0.245884 0.368472 0.764621 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8405(4) 0.5808(3) 0.8564(3) 0.0509(14) Uani 1 1 d . . . . .
H56 H 0.802767 0.583697 0.897456 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4182(4) 0.4027(3) 0.9241(3) 0.0434(12) Uani 1 1 d . . . . .
H20 H 0.411277 0.445873 0.907718 0.052 Uiso 1 1 calc R U . . .
C53 C 0.9527(4) 0.5734(3) 0.7390(3) 0.0482(13) Uani 1 1 d . . . . .
H53 H 0.991181 0.570481 0.698320 0.058 Uiso 1 1 calc R U . . .
C41 C 0.7734(4) 0.2664(3) 1.0501(3) 0.0504(14) Uani 1 1 d . . . . .
H41 H 0.786119 0.294809 1.090805 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6124(4) 0.2871(3) 0.4956(3) 0.0495(14) Uani 1 1 d . . . . .
H8 H 0.620167 0.270572 0.447110 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6690(4) 0.4996(2) 0.6305(3) 0.0390(11) Uani 1 1 d . . . . .
H50 H 0.712824 0.465809 0.635493 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5048(4) 0.3735(2) 0.9255(2) 0.0386(11) Uani 1 1 d . . . . .
C33 C 1.0055(4) 0.2465(3) 0.7935(3) 0.0441(12) Uani 1 1 d . . . . .
H33 H 1.061661 0.248730 0.823370 0.053 Uiso 1 1 calc R U . . .
C32 C 0.9228(3) 0.2591(2) 0.8246(3) 0.0381(11) Uani 1 1 d . . . . .
H32 H 0.922942 0.269326 0.876151 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3531(5) 0.3074(3) 0.9716(3) 0.0607(18) Uani 1 1 d . . . . .
H22 H 0.301342 0.284500 0.987493 0.073 Uiso 1 1 calc R U . . .
C47 C 0.5406(4) 0.5973(3) 0.6145(3) 0.0499(14) Uani 1 1 d . . . . .
H47 H 0.495765 0.630505 0.609372 0.060 Uiso 1 1 calc R U . . .
C49 C 0.6281(4) 0.5146(3) 0.5605(3) 0.0465(13) Uani 1 1 d . . . . .
H49 H 0.644598 0.491279 0.517914 0.056 Uiso 1 1 calc R U . . .
O3 O 0.9770(4) 0.4431(3) 0.6016(4) 0.102(2) Uani 1 1 d . . . . .
C1 C 0.8723(4) 0.4044(2) 0.7754(4) 0.0476(13) Uani 1 1 d . U . . .
C24 C 0.5143(4) 0.3111(3) 0.9514(3) 0.0451(13) Uani 1 1 d . . . . .
H24 H 0.572856 0.290629 0.953759 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6731(5) 0.4266(3) 1.1266(3) 0.0547(15) Uani 1 1 d . . . . .
H27 H 0.647561 0.413126 1.171391 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3422(4) 0.3692(3) 0.9465(3) 0.0538(15) Uani 1 1 d . . . . .
H21 H 0.283189 0.388902 0.944412 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7476(4) 0.4649(3) 0.9961(3) 0.0497(13) Uani 1 1 d . . . . .
H30 H 0.773730 0.477841 0.951396 0.060 Uiso 1 1 calc R U . . .
O2 O 1.1125(3) 0.4224(4) 0.7979(4) 0.1000(19) Uani 1 1 d D . . . .
H2 H 1.148807 0.406188 0.830946 0.150 Uiso 1 1 calc R U . . .
C23 C 0.4370(5) 0.2785(3) 0.9740(3) 0.0557(16) Uani 1 1 d . . . . .
H23 H 0.443080 0.235437 0.991241 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7551(5) 0.4584(3) 1.1296(3) 0.0635(19) Uani 1 1 d . . . . .
H28 H 0.786219 0.467081 1.176625 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7941(5) 0.4785(3) 1.0646(4) 0.0627(17) Uani 1 1 d . . . . .
H29 H 0.851129 0.500964 1.066917 0.075 Uiso 1 1 calc R U . . .
C2 C 1.0308(4) 0.4126(3) 0.8138(5) 0.0733(19) Uani 1 1 d D U . . .
C4 C 0.9137(5) 0.4043(3) 0.9044(4) 0.0649(17) Uani 1 1 d . U . . .
H4 H 0.897194 0.400872 0.954530 0.078 Uiso 1 1 calc R U . . .
C3 C 1.0017(5) 0.4077(4) 0.8887(5) 0.0747(19) Uani 1 1 d . U . . .
C57 C 0.8545(7) 0.4644(5) 0.4850(6) 0.111(3) Uani 1 1 d . . . . .
H57A H 0.810899 0.485992 0.516113 0.167 Uiso 1 1 calc R U . . .
H57B H 0.820391 0.442215 0.443814 0.167 Uiso 1 1 calc R U . . .
H57C H 0.895738 0.496382 0.464845 0.167 Uiso 1 1 calc R U . . .
C58 C 0.9996(6) 0.3933(4) 0.4689(5) 0.086(3) Uani 1 1 d . . . . .
H58A H 1.021561 0.434645 0.450962 0.129 Uiso 1 1 calc R U . . .
H58B H 0.967726 0.369952 0.427542 0.129 Uiso 1 1 calc R U . . .
H58C H 1.052148 0.367884 0.489140 0.129 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'
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'
S S 0.1246 0.1234 '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
P3 Ru1 P4 82.14(4) . . ?
P3 Ru1 P2 103.56(4) . . ?
P3 Ru1 C1 131.13(15) . . ?
P1 Ru1 P3 88.67(4) . . ?
P1 Ru1 P4 103.64(4) . . ?
P1 Ru1 P2 83.48(4) . . ?
P1 Ru1 C1 140.16(15) . . ?
P4 Ru1 P2 171.12(4) . . ?
P4 Ru1 C1 86.35(12) . . ?
P2 Ru1 C1 84.77(12) . . ?
O1 Ru1 P3 103.46(10) . . ?
O1 Ru1 P1 163.32(10) . . ?
O1 Ru1 P4 89.51(9) . . ?
O1 Ru1 P2 82.57(9) . . ?
O1 Ru1 N1 60.84(16) . . ?
O1 Ru1 C1 28.88(17) . . ?
N1 Ru1 P3 159.33(13) . . ?
N1 Ru1 P1 109.69(14) . . ?
N1 Ru1 P4 84.26(11) . . ?
N1 Ru1 P2 88.36(11) . . ?
N1 Ru1 C1 31.97(19) . . ?
C5 P3 Ru1 117.59(15) . . ?
C5 P3 C17 97.7(2) . . ?
C11 P3 Ru1 126.73(14) . . ?
C11 P3 C5 100.2(2) . . ?
C11 P3 C17 102.8(2) . . ?
C17 P3 Ru1 107.34(15) . . ?
C43 P1 Ru1 106.56(15) . . ?
C25 P1 Ru1 116.09(17) . . ?
C25 P1 C43 101.6(2) . . ?
C19 P1 Ru1 127.47(15) . . ?
C19 P1 C43 101.1(2) . . ?
C19 P1 C25 100.5(2) . . ?
C37 P4 Ru1 119.97(16) . . ?
C37 P4 C18 105.5(2) . . ?
C37 P4 C31 102.1(2) . . ?
C18 P4 Ru1 110.00(15) . . ?
C18 P4 C31 105.3(2) . . ?
C31 P4 Ru1 112.72(15) . . ?
C45 P2 Ru1 117.09(15) . . ?
C45 P2 C51 103.0(2) . . ?
C45 P2 C44 107.3(2) . . ?
C51 P2 Ru1 115.59(16) . . ?
C44 P2 Ru1 108.72(17) . . ?
C44 P2 C51 104.2(2) . . ?
F7 P5 F4 178.6(2) . . ?
F3 P5 F4 89.2(2) . . ?
F3 P5 F7 91.1(2) . . ?
F2 P5 F4 89.9(2) . . ?
F2 P5 F7 91.4(3) . . ?
F2 P5 F3 89.1(3) . . ?
F2 P5 F6 92.7(3) . . ?
F2 P5 F5 176.5(3) . . ?
F6 P5 F4 89.5(2) . . ?
F6 P5 F7 90.1(2) . . ?
F6 P5 F3 177.8(3) . . ?
F6 P5 F5 90.8(3) . . ?
F5 P5 F4 89.7(3) . . ?
F5 P5 F7 89.0(3) . . ?
F5 P5 F3 87.4(3) . . ?
O3 S1 C57 108.2(4) . . ?
O3 S1 C58 105.4(4) . . ?
C58 S1 C57 92.9(5) . . ?
C1 O1 Ru1 92.4(3) . . ?
C10 C5 P3 118.8(3) . . ?
C6 C5 P3 121.9(3) . . ?
C6 C5 C10 119.0(4) . . ?
P1 C43 H43A 109.3 . . ?
P1 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 P1 111.5(3) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C46 C45 P2 123.2(4) . . ?
C50 C45 P2 117.9(4) . . ?
C50 C45 C46 118.8(5) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C37 P4 121.5(4) . . ?
C42 C37 P4 119.8(4) . . ?
C42 C37 C38 118.7(5) . . ?
C52 C51 P2 119.2(4) . . ?
C56 C51 P2 123.3(4) . . ?
C56 C51 C52 117.4(5) . . ?
C16 C11 P3 119.4(4) . . ?
C12 C11 P3 121.6(4) . . ?
C12 C11 C16 118.9(4) . . ?
C26 C25 P1 123.2(4) . . ?
C30 C25 P1 118.1(4) . . ?
C30 C25 C26 118.8(5) . . ?
C1 N1 Ru1 89.1(3) . . ?
C4 N1 Ru1 149.9(5) . . ?
C4 N1 C1 119.8(6) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
P2 C44 H44A 110.0 . . ?
P2 C44 H44B 110.0 . . ?
C43 C44 P2 108.6(3) . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
P4 C18 H18A 109.8 . . ?
P4 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C17 C18 P4 109.3(3) . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
P3 C17 H17A 109.9 . . ?
P3 C17 H17B 109.9 . . ?
C18 C17 P3 109.1(3) . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C2 N2 C1 120.2(7) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.5(5) . . ?
C33 C34 H34 120.2 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(6) . . ?
C56 C55 H55 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C31 120.2(5) . . ?
C31 C36 H36 119.9 . . ?
C36 C31 P4 122.0(4) . . ?
C32 C31 P4 119.9(4) . . ?
C32 C31 C36 117.7(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C37 C42 H42 119.3 . . ?
C37 C42 C41 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C51 C56 C55 121.1(6) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.7(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C45 C50 H50 119.8 . . ?
C45 C50 C49 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C20 C19 P1 121.2(4) . . ?
C24 C19 P1 119.7(4) . . ?
C24 C19 C20 119.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C48 C49 C50 120.0(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
O1 C1 Ru1 58.7(3) . . ?
O1 C1 N1 117.6(5) . . ?
O1 C1 N2 121.0(6) . . ?
N1 C1 Ru1 58.9(3) . . ?
N1 C1 N2 121.4(6) . . ?
N2 C1 Ru1 179.6(5) . . ?
C19 C24 H24 120.4 . . ?
C19 C24 C23 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C25 C30 H30 119.5 . . ?
C25 C30 C29 121.1(6) . . ?
C29 C30 H30 119.5 . . ?
C2 O2 H2 109.5 . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.6(6) . . ?
C28 C29 H29 120.7 . . ?
N2 C2 C3 116.2(6) . . ?
O2 C2 N2 119.4(8) . . ?
O2 C2 C3 124.2(8) . . ?
N1 C4 H4 120.6 . . ?
C3 C4 N1 118.8(7) . . ?
C3 C4 H4 120.6 . . ?
F1 C3 C2 118.1(7) . . ?
C4 C3 F1 118.8(8) . . ?
C4 C3 C2 123.1(7) . . ?
S1 C57 H57A 109.5 . . ?
S1 C57 H57B 109.5 . . ?
S1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S1 C58 H58A 109.5 . . ?
S1 C58 H58B 109.5 . . ?
S1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P3 2.3142(12) . ?
Ru1 P1 2.3028(12) . ?
Ru1 P4 2.3749(12) . ?
Ru1 P2 2.3958(12) . ?
Ru1 O1 2.203(3) . ?
Ru1 N1 2.206(4) . ?
Ru1 C1 2.576(5) . ?
P3 C5 1.838(4) . ?
P3 C11 1.833(5) . ?
P3 C17 1.843(4) . ?
P1 C43 1.845(5) . ?
P1 C25 1.843(5) . ?
P1 C19 1.836(5) . ?
P4 C37 1.823(5) . ?
P4 C18 1.836(5) . ?
P4 C31 1.838(5) . ?
P2 C45 1.827(5) . ?
P2 C51 1.846(5) . ?
P2 C44 1.828(5) . ?
P5 F4 1.602(4) . ?
P5 F7 1.601(4) . ?
P5 F3 1.596(4) . ?
P5 F2 1.557(4) . ?
P5 F6 1.570(4) . ?
P5 F5 1.580(4) . ?
S1 O3 1.520(6) . ?
S1 C57 1.806(11) . ?
S1 C58 1.792(8) . ?
O1 C1 1.245(7) . ?
C5 C10 1.387(7) . ?
C5 C6 1.384(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.511(7) . ?
C45 C46 1.393(7) . ?
C45 C50 1.384(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(7) . ?
C38 C39 1.394(7) . ?
C37 C42 1.380(7) . ?
C51 C52 1.398(7) . ?
C51 C56 1.384(7) . ?
C11 C16 1.390(7) . ?
C11 C12 1.389(7) . ?
C25 C26 1.401(7) . ?
C25 C30 1.379(8) . ?
N1 C1 1.364(8) . ?
N1 C4 1.363(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.389(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.521(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.370(9) . ?
N2 C1 1.381(7) . ?
N2 C2 1.352(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.361(9) . ?
C54 C53 1.375(8) . ?
F1 C3 1.361(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.356(8) . ?
C35 C36 1.395(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.408(8) . ?
C36 H36 0.9500 . ?
C36 C31 1.396(6) . ?
C31 C32 1.389(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.374(8) . ?
C48 C49 1.379(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C56 H56 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.395(8) . ?
C20 C21 1.388(8) . ?
C53 H53 0.9500 . ?
C41 H41 0.9500 . ?
C8 H8 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.391(7) . ?
C19 C24 1.385(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(7) . ?
C32 H32 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.368(10) . ?
C22 C23 1.359(10) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.395(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(10) . ?
C21 H21 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.395(8) . ?
O2 H2 0.8400 . ?
O2 C2 1.256(8) . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.394(10) . ?
C29 H29 0.9500 . ?
C2 C3 1.440(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.330(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P3 C5 C10 177.5(3) . . . . ?
Ru1 P3 C5 C6 3.3(4) . . . . ?
Ru1 P3 C11 C16 71.7(4) . . . . ?
Ru1 P3 C11 C12 -112.0(3) . . . . ?
Ru1 P3 C17 C18 -49.4(3) . . . . ?
Ru1 P1 C43 C44 -46.3(4) . . . . ?
Ru1 P1 C25 C26 -143.1(4) . . . . ?
Ru1 P1 C25 C30 36.9(5) . . . . ?
Ru1 P1 C19 C20 -121.2(4) . . . . ?
Ru1 P1 C19 C24 62.9(4) . . . . ?
Ru1 P4 C37 C38 163.0(3) . . . . ?
Ru1 P4 C37 C42 -17.1(5) . . . . ?
Ru1 P4 C18 C17 -27.6(4) . . . . ?
Ru1 P4 C31 C36 -83.9(4) . . . . ?
Ru1 P4 C31 C32 89.8(4) . . . . ?
Ru1 P2 C45 C46 134.5(4) . . . . ?
Ru1 P2 C45 C50 -41.3(4) . . . . ?
Ru1 P2 C51 C52 80.4(4) . . . . ?
Ru1 P2 C51 C56 -95.8(5) . . . . ?
Ru1 P2 C44 C43 -31.4(4) . . . . ?
Ru1 O1 C1 N1 -0.6(5) . . . . ?
Ru1 O1 C1 N2 179.7(4) . . . . ?
Ru1 N1 C1 O1 0.6(5) . . . . ?
Ru1 N1 C1 N2 -179.7(5) . . . . ?
Ru1 N1 C4 C3 168.7(6) . . . . ?
P3 C5 C10 C9 -173.2(4) . . . . ?
P3 C5 C6 C7 174.3(4) . . . . ?
P3 C11 C16 C15 177.5(4) . . . . ?
P3 C11 C12 C13 -176.8(4) . . . . ?
P1 C43 C44 P2 49.9(4) . . . . ?
P1 C25 C26 C27 -179.7(4) . . . . ?
P1 C25 C30 C29 179.2(5) . . . . ?
P1 C19 C24 C23 177.3(4) . . . . ?
P4 C37 C42 C41 178.0(4) . . . . ?
P4 C18 C17 P3 48.5(4) . . . . ?
P4 C31 C32 C33 -173.3(4) . . . . ?
P2 C45 C46 C47 -173.8(4) . . . . ?
P2 C45 C50 C49 175.3(4) . . . . ?
P2 C51 C52 C53 -173.8(4) . . . . ?
P2 C51 C56 C55 175.1(5) . . . . ?
C5 P3 C11 C16 -64.5(4) . . . . ?
C5 P3 C11 C12 111.8(4) . . . . ?
C5 P3 C17 C18 72.7(3) . . . . ?
C5 C10 C9 C8 -0.7(9) . . . . ?
C5 C6 C7 C8 -1.8(8) . . . . ?
C43 P1 C25 C26 101.8(4) . . . . ?
C43 P1 C25 C30 -78.2(4) . . . . ?
C43 P1 C19 C20 -0.1(4) . . . . ?
C43 P1 C19 C24 -176.0(4) . . . . ?
C45 P2 C51 C52 -48.6(4) . . . . ?
C45 P2 C51 C56 135.3(5) . . . . ?
C45 P2 C44 C43 96.1(4) . . . . ?
C45 C46 C47 C48 -1.9(9) . . . . ?
C45 C50 C49 C48 -0.6(8) . . . . ?
C10 C5 C6 C7 0.2(7) . . . . ?
C10 C9 C8 C7 -0.9(9) . . . . ?
C38 C37 C42 C41 -2.0(8) . . . . ?
C38 C39 C40 C41 -2.8(9) . . . . ?
C37 P4 C18 C17 103.1(3) . . . . ?
C37 P4 C31 C36 146.0(4) . . . . ?
C37 P4 C31 C32 -40.2(4) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C37 C42 C41 C40 -0.7(8) . . . . ?
C51 P2 C45 C46 -97.5(4) . . . . ?
C51 P2 C45 C50 86.7(4) . . . . ?
C51 P2 C44 C43 -155.2(3) . . . . ?
C51 C52 C53 C54 -1.7(8) . . . . ?
C11 P3 C5 C10 -41.3(4) . . . . ?
C11 P3 C5 C6 144.6(4) . . . . ?
C11 P3 C17 C18 175.0(3) . . . . ?
C11 C16 C15 C14 -0.3(7) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C25 P1 C43 C44 75.7(4) . . . . ?
C25 P1 C19 C20 104.0(4) . . . . ?
C25 P1 C19 C24 -71.9(4) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C25 C30 C29 C28 0.8(9) . . . . ?
N1 C4 C3 F1 -179.7(6) . . . . ?
N1 C4 C3 C2 -0.4(11) . . . . ?
C16 C11 C12 C13 -0.5(7) . . . . ?
C16 C15 C14 C13 -1.1(8) . . . . ?
C44 P2 C45 C46 12.0(5) . . . . ?
C44 P2 C45 C50 -163.7(4) . . . . ?
C44 P2 C51 C52 -160.4(4) . . . . ?
C44 P2 C51 C56 23.4(5) . . . . ?
C6 C5 C10 C9 1.1(7) . . . . ?
C6 C7 C8 C9 2.2(8) . . . . ?
C18 P4 C37 C38 38.3(5) . . . . ?
C18 P4 C37 C42 -141.8(4) . . . . ?
C18 P4 C31 C36 36.1(5) . . . . ?
C18 P4 C31 C32 -150.2(4) . . . . ?
C39 C38 C37 P4 -177.6(4) . . . . ?
C39 C38 C37 C42 2.4(8) . . . . ?
C39 C40 C41 C42 3.1(8) . . . . ?
C17 P3 C5 C10 63.3(4) . . . . ?
C17 P3 C5 C6 -110.8(4) . . . . ?
C17 P3 C11 C16 -164.8(4) . . . . ?
C17 P3 C11 C12 11.5(4) . . . . ?
N2 C2 C3 F1 175.5(6) . . . . ?
N2 C2 C3 C4 -3.8(11) . . . . ?
C26 C25 C30 C29 -0.8(8) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C52 C51 C56 C55 -1.2(8) . . . . ?
C15 C14 C13 C12 1.6(8) . . . . ?
C54 C55 C56 C51 -1.1(10) . . . . ?
C12 C11 C16 C15 1.1(7) . . . . ?
C46 C45 C50 C49 -0.6(8) . . . . ?
C35 C34 C33 C32 -0.3(8) . . . . ?
C35 C36 C31 P4 174.5(4) . . . . ?
C35 C36 C31 C32 0.6(7) . . . . ?
C34 C35 C36 C31 -1.8(8) . . . . ?
C34 C33 C32 C31 -0.9(8) . . . . ?
C55 C54 C53 C52 -0.6(9) . . . . ?
C36 C35 C34 C33 1.6(9) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
C31 P4 C37 C38 -71.6(4) . . . . ?
C31 P4 C37 C42 108.4(4) . . . . ?
C31 P4 C18 C17 -149.3(3) . . . . ?
C56 C51 C52 C53 2.6(8) . . . . ?
C20 C19 C24 C23 1.3(7) . . . . ?
C53 C54 C55 C56 2.0(9) . . . . ?
C50 C45 C46 C47 1.9(8) . . . . ?
C19 P1 C43 C44 178.9(3) . . . . ?
C19 P1 C25 C26 -1.9(5) . . . . ?
C19 P1 C25 C30 178.1(4) . . . . ?
C19 C20 C21 C22 1.4(8) . . . . ?
C19 C24 C23 C22 -0.7(8) . . . . ?
C47 C48 C49 C50 0.6(9) . . . . ?
C49 C48 C47 C46 0.7(9) . . . . ?
C1 N1 C4 C3 6.5(9) . . . . ?
C1 N2 C2 O2 -174.5(6) . . . . ?
C1 N2 C2 C3 1.8(9) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C21 C20 C19 P1 -177.6(4) . . . . ?
C21 C20 C19 C24 -1.6(7) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C30 C25 C26 C27 0.2(8) . . . . ?
O2 C2 C3 F1 -8.3(12) . . . . ?
O2 C2 C3 C4 172.3(8) . . . . ?
C23 C22 C21 C20 -0.8(9) . . . . ?
C2 N2 C1 O1 -176.1(5) . . . . ?
C2 N2 C1 N1 4.2(8) . . . . ?
C4 N1 C1 Ru1 171.2(5) . . . . ?
C4 N1 C1 O1 171.7(5) . . . . ?
C4 N1 C1 N2 -8.6(8) . . . . ?
