#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:00:32 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303810 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719457.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_7719457
loop_
_publ_author_name
'Quillian, Brandon'
'Marks, Allison'
'Musso, Kennedy'
'Durrell, George'
'Bazemore, Joseph'
'Padgett, Clifford W.'
'Fields, Alexis'
'Zurwell, Dane'
_publ_section_title
;
 On the chemistry of p-cymene ruthenium iodide complexes: entry
 into octahedral phenylated ruthenium(II) complexes supported by chelating
 bidentate N,N'-donor ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15025
_journal_page_last               15042
_journal_paper_doi               10.1039/d5dt01437a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H58 N4 O3 P Ru, C32 H12 B F24'
_chemical_formula_sum            'C74 H70 B F24 N4 O3 P Ru'
_chemical_formula_weight         1662.19
_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
_audit_creation_date             2025-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.479(3)
_cell_angle_beta                 91.721(3)
_cell_angle_gamma                99.826(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5761(4)
_cell_length_b                   19.1778(7)
_cell_length_c                   21.8410(8)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.0940
_cell_measurement_theta_min      2.1270
_cell_volume                     3948.5(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'clear dark Green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.171
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         13958
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0935
_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)+(0.1782P)²+6.1704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.2957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9397
_reflns_number_total             13958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01437a2.cif
_cod_data_source_block           exp_131
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_colour_primary' value 'Green' was changed
to 'green' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719452--7719457.cif.
;
_cod_database_code               7719457
_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   0.947
_shelx_estimated_absorpt_t_min   0.863
_diffrn_oxdiff_ac3_digest_hkl    01cc6b2dd2162f1bcdb4489dedc4495ffbc61a
_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. Restrained distances
 F2-F3 \\sim F2A-F1A
 with sigma of 0.02
 F2-F1 \\sim F2A-F3A
 with sigma of 0.02
 C49-F2 \\sim C49-F2A
 with sigma of 0.04
 C49-F3 \\sim C49-F1A
 with sigma of 0.04
 C49-F1 \\sim C49-F3A
 with sigma of 0.04
 F3-F1 \\sim F1A-F3A
 with sigma of 0.04
 F20A-F19A \\sim F21-F20
 with sigma of 0.02
 F21A-F19A \\sim F19-F20
 with sigma of 0.02
 C73-F20A \\sim C73-F21
 with sigma of 0.04
 C73-F21A \\sim C73-F19
 with sigma of 0.04
 C73-F19A \\sim C73-F20
 with sigma of 0.04
 F20A-F21A \\sim F21-F19
 with sigma of 0.04
 C58-F10 \\sim C58-F11A
 with sigma of 0.02
 F11-F12 \\sim F12A-F10A
 with sigma of 0.02
 C58-F11 \\sim C58-F12A
 with sigma of 0.04
 C58-F12 \\sim C58-F10A
 with sigma of 0.04
 F7-C57 \\sim F8A-C57
 with sigma of 0.02
 F9-C57 \\sim F9A-C57
 with sigma of 0.02
 F8-C57 \\sim F7A-C57
 with sigma of 0.02
 F14A-C65 \\sim F15-C65
 with sigma of 0.02
 F15A-C65 \\sim F14-C65
 with sigma of 0.02
 C65-F13 \\sim C65-F13A
 with sigma of 0.02
 C74-F24 \\sim C74-F23A
 with sigma of 0.02
 C74-F22 \\sim C74-F22A
 with sigma of 0.02
 C74-F23 \\sim C74-F24A
 with sigma of 0.02
3. Rigid bond restraints
 C49, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, F19A, F20A, F21A, F19, F20, F21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, F7, F8, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74, F22, F23, F24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, F10, F11, F12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F4, F5, F6, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, F10, F11, F12, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, F7, F8, F9, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, F14A, F15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, F14A, F15A, F13, F14, F15, F13A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74, F22, F23, F24, F22A, F23A, F24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C68, C69, C70, C71, C72, C74
 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(F9A) = Uanis(F7A) = Uanis(F8) = Uanis(F7) = Uanis(F8A) = Uanis(F9) =
Uanis(C57)
Uanis(F23A) = Uanis(F24) = Uanis(F24A) = Uanis(F23) = Uanis(F22A) = Uanis(F22)
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=1-FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F14)=Sof(F15)=Sof(F13A)=1-FVAR(5)
 Sof(F14A)=Sof(F15A)=Sof(F13)=FVAR(5)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(6)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C44(H44), C46(H46), C48(H48),
  C52(H52), C54(H54), C56(H56), C60(H60), C62(H62), C64(H64), C68(H68),
 C70(H70), C72(H72)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C)
;
_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
Ru1 Ru 0.23224(5) 0.77761(3) 0.71605(2) 0.0458(2) Uani 1 1 d . . . . .
P1 P 0.34588(17) 0.77129(9) 0.80437(7) 0.0463(4) Uani 1 1 d . . . . .
O1 O 0.4853(5) 0.7363(3) 0.8043(2) 0.0680(14) Uani 1 1 d . . . . .
O2 O 0.3993(7) 0.8431(3) 0.8421(3) 0.0849(18) Uani 1 1 d . . . . .
O3 O 0.2554(5) 0.7244(4) 0.8526(3) 0.0867(19) Uani 1 1 d . . . . .
N1 N 0.1034(5) 0.7775(2) 0.6316(2) 0.0380(10) Uani 1 1 d . . . . .
N2 N 0.0143(5) 0.7625(3) 0.7470(2) 0.0485(12) Uani 1 1 d . . . . .
N3 N 0.2421(5) 0.8831(3) 0.7264(2) 0.0503(12) Uani 1 1 d . . . . .
N4 N 0.2466(6) 0.6743(3) 0.7046(2) 0.0526(13) Uani 1 1 d . . . . .
C1 C -0.0297(7) 0.7765(4) 0.6421(3) 0.0564(17) Uani 1 1 d . . . . .
H1 H -0.095057 0.779795 0.609165 0.068 Uiso 1 1 calc R U . . .
C2 C -0.0780(7) 0.7704(4) 0.7039(3) 0.0594(17) Uani 1 1 d . . . . .
H2 H -0.173884 0.772096 0.712878 0.071 Uiso 1 1 calc R U . . .
C3 C -0.0352(7) 0.7455(4) 0.8075(3) 0.0604(17) Uani 1 1 d . U . . .
C4 C -0.0736(8) 0.6749(5) 0.8210(4) 0.081(2) Uani 1 1 d . U . . .
C5 C -0.1018(11) 0.6589(8) 0.8827(6) 0.120(4) Uani 1 1 d . U . . .
H5 H -0.125191 0.610961 0.894077 0.144 Uiso 1 1 calc R U . . .
C6 C -0.0955(11) 0.7126(10) 0.9267(5) 0.129(5) Uani 1 1 d . U . . .
H6 H -0.114433 0.701380 0.968108 0.155 Uiso 1 1 calc R U . . .
C7 C -0.0624(10) 0.7810(9) 0.9111(4) 0.116(4) Uani 1 1 d . U . . .
H7 H -0.060546 0.816775 0.942234 0.140 Uiso 1 1 calc R U . . .
C8 C -0.0313(8) 0.8016(6) 0.8523(4) 0.083(2) Uani 1 1 d . U . . .
C9 C -0.0061(12) 0.8788(6) 0.8354(5) 0.111(4) Uani 1 1 d . . . . .
H9 H 0.032726 0.881582 0.793399 0.134 Uiso 1 1 calc R U . . .
C10 C -0.1376(15) 0.9086(7) 0.8334(6) 0.128(4) Uani 1 1 d . . . . .
H10A H -0.180431 0.904769 0.873634 0.192 Uiso 1 1 calc R U . . .
H10B H -0.203966 0.882360 0.802495 0.192 Uiso 1 1 calc R U . . .
H10C H -0.116121 0.958515 0.822736 0.192 Uiso 1 1 calc R U . . .
C11 C 0.1050(14) 0.9261(9) 0.8797(8) 0.175(8) Uani 1 1 d . . . . .
H11A H 0.103672 0.976118 0.872193 0.262 Uiso 1 1 calc R U . . .
H11B H 0.199783 0.915553 0.872321 0.262 Uiso 1 1 calc R U . . .
H11C H 0.080998 0.916100 0.922248 0.262 Uiso 1 1 calc R U . . .
C12 C -0.0841(12) 0.6174(5) 0.7717(6) 0.107(4) Uani 1 1 d . . . . .
H12 H -0.030605 0.637855 0.735904 0.128 Uiso 1 1 calc R U . . .
C13 C -0.2425(16) 0.5939(8) 0.7503(8) 0.154(6) Uani 1 1 d . . . . .
H13A H -0.249254 0.557051 0.717908 0.232 Uiso 1 1 calc R U . . .
H13B H -0.279576 0.634755 0.734407 0.232 Uiso 1 1 calc R U . . .
H13C H -0.298000 0.575328 0.785040 0.232 Uiso 1 1 calc R U . . .
C14 C -0.0152(19) 0.5533(7) 0.7939(8) 0.187(9) Uani 1 1 d . . . . .
H14A H -0.052432 0.538391 0.833696 0.280 Uiso 1 1 calc R U . . .
H14B H 0.087956 0.567726 0.797947 0.280 Uiso 1 1 calc R U . . .
H14C H -0.038142 0.513761 0.763931 0.280 Uiso 1 1 calc R U . . .
C15 C 0.1379(7) 0.7696(3) 0.5685(3) 0.0502(15) Uani 1 1 d . . . . .
C16 C 0.2083(8) 0.8280(4) 0.5391(3) 0.0601(17) Uani 1 1 d . . . . .
C17 C 0.2511(10) 0.8189(5) 0.4794(4) 0.080(2) Uani 1 1 d . . . . .
H17 H 0.297917 0.858519 0.458447 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2261(11) 0.7531(6) 0.4505(4) 0.093(3) Uani 1 1 d . . . . .
H18 H 0.257582 0.747577 0.410119 0.111 Uiso 1 1 calc R U . . .
C19 C 0.1564(11) 0.6955(5) 0.4795(4) 0.086(3) Uani 1 1 d . . . . .
H19 H 0.139211 0.650568 0.458635 0.104 Uiso 1 1 calc R U . . .
C20 C 0.1090(9) 0.7017(4) 0.5407(3) 0.0664(19) Uani 1 1 d . . . . .
C21 C 0.2297(8) 0.9013(4) 0.5683(3) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.230269 0.895702 0.613663 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3689(10) 0.9470(5) 0.5536(5) 0.094(3) Uani 1 1 d . . . . .
H22A H 0.447503 0.923446 0.566541 0.141 Uiso 1 1 calc R U . . .
H22B H 0.377461 0.992890 0.575491 0.141 Uiso 1 1 calc R U . . .
H22C H 0.371788 0.954246 0.509418 0.141 Uiso 1 1 calc R U . . .
C23 C 0.1089(11) 0.9382(6) 0.5521(6) 0.116(4) Uani 1 1 d . . . . .
H23A H 0.102371 0.942827 0.507604 0.174 Uiso 1 1 calc R U . . .
H23B H 0.124640 0.985310 0.572167 0.174 Uiso 1 1 calc R U . . .
H23C H 0.020480 0.910577 0.566028 0.174 Uiso 1 1 calc R U . . .
C24 C 0.0294(10) 0.6367(4) 0.5707(4) 0.079(2) Uani 1 1 d . . . . .
H24 H 0.028382 0.647797 0.615699 0.095 Uiso 1 1 calc R U . . .
C25 C 0.1003(14) 0.5718(5) 0.5624(5) 0.109(4) Uani 1 1 d . . . . .
H25A H 0.055770 0.534179 0.588509 0.164 Uiso 1 1 calc R U . . .
H25B H 0.201426 0.584435 0.573837 0.164 Uiso 1 1 calc R U . . .
H25C H 0.089438 0.555228 0.519406 0.164 Uiso 1 1 calc R U . . .
C26 C -0.1218(13) 0.6190(6) 0.5473(5) 0.117(4) Uani 1 1 d . . . . .
H26A H -0.124129 0.606052 0.503489 0.176 Uiso 1 1 calc R U . . .
H26B H -0.168456 0.660237 0.553248 0.176 Uiso 1 1 calc R U . . .
H26C H -0.171608 0.579158 0.569686 0.176 Uiso 1 1 calc R U . . .
C27 C 0.4264(7) 0.8014(4) 0.6747(3) 0.0532(16) Uani 1 1 d . . . . .
C28 C 0.4540(8) 0.7632(5) 0.6221(3) 0.068(2) Uani 1 1 d . . . . .
H28 H 0.389656 0.722139 0.608231 0.082 Uiso 1 1 calc R U . . .
C29 C 0.5805(11) 0.7868(6) 0.5892(4) 0.086(3) Uani 1 1 d . . . . .
H29 H 0.599827 0.760972 0.553682 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6718(9) 0.8453(6) 0.6085(6) 0.093(3) Uani 1 1 d . . . . .
H30 H 0.751556 0.862093 0.584860 0.111 Uiso 1 1 calc R U . . .
C31 C 0.6517(9) 0.8793(6) 0.6597(5) 0.089(3) Uani 1 1 d . . . . .
H31 H 0.720286 0.918576 0.673869 0.107 Uiso 1 1 calc R U . . .
C32 C 0.5332(7) 0.8587(4) 0.6929(4) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.522614 0.884349 0.729758 0.082 Uiso 1 1 calc R U . . .
C33 C 0.2588(10) 0.9427(4) 0.7292(3) 0.069(2) Uani 1 1 d . . . . .
C34 C 0.2882(15) 1.0210(5) 0.7321(5) 0.114(4) Uani 1 1 d . . . . .
H34A H 0.315087 1.038663 0.691708 0.170 Uiso 1 1 calc R U . . .
H34B H 0.365938 1.037341 0.762075 0.170 Uiso 1 1 calc R U . . .
H34C H 0.203032 1.038895 0.744586 0.170 Uiso 1 1 calc R U . . .
C35 C 0.2785(9) 0.6190(4) 0.7015(4) 0.0671(19) Uani 1 1 d . . . . .
C36 C 0.3284(14) 0.5518(5) 0.6990(5) 0.114(4) Uani 1 1 d . . . . .
H36A H 0.349800 0.540515 0.656640 0.171 Uiso 1 1 calc R U . . .
H36B H 0.254759 0.514606 0.713468 0.171 Uiso 1 1 calc R U . . .
H36C H 0.414322 0.554941 0.725135 0.171 Uiso 1 1 calc R U . . .
C37 C 0.4700(11) 0.8354(5) 0.9014(4) 0.088(3) Uani 1 1 d . . . . .
H37A H 0.419529 0.856188 0.934301 0.105 Uiso 1 1 calc R U . . .
H37B H 0.568355 0.861828 0.901626 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3220(9) 0.7183(6) 0.9132(4) 0.090(3) Uani 1 1 d . . . . .
H38A H 0.323746 0.667972 0.921383 0.108 Uiso 1 1 calc R U . . .
H38B H 0.267193 0.737606 0.945302 0.108 Uiso 1 1 calc R U . . .
C39 C 0.5525(8) 0.7290(5) 0.8634(3) 0.067(2) Uani 1 1 d . . . . .
H39A H 0.651901 0.754038 0.864012 0.081 Uiso 1 1 calc R U . . .
H39B H 0.553375 0.678342 0.870594 0.081 Uiso 1 1 calc R U . . .
C40 C 0.4730(8) 0.7598(5) 0.9141(3) 0.0666(19) Uani 1 1 d . . . . .
C41 C 0.5494(11) 0.7569(6) 0.9774(4) 0.095(3) Uani 1 1 d . . . . .
H41A H 0.648263 0.781974 0.974770 0.114 Uiso 1 1 calc R U . . .
H41B H 0.502388 0.783414 1.007800 0.114 Uiso 1 1 calc R U . . .
C42 C 0.5530(12) 0.6856(7) 1.0007(4) 0.109(4) Uani 1 1 d . . . . .
H42A H 0.592883 0.657373 0.969860 0.163 Uiso 1 1 calc R U . . .
H42B H 0.456539 0.662515 1.009236 0.163 Uiso 1 1 calc R U . . .
H42C H 0.612157 0.689751 1.038464 0.163 Uiso 1 1 calc R U . . .
F4 F 1.1402(15) 0.3396(7) 0.6428(7) 0.252(6) Uani 1 1 d . U . . .
F5 F 1.0330(9) 0.4064(5) 0.6663(5) 0.172(4) Uani 1 1 d . U . . .
F6 F 1.1735(15) 0.3707(9) 0.7254(6) 0.301(9) Uani 1 1 d . U . . .
F16 F 0.3579(10) 0.1362(4) 0.5473(3) 0.139(3) Uani 1 1 d . . . . .
F17 F 0.1864(7) 0.1924(3) 0.5364(3) 0.125(2) Uani 1 1 d . . . . .
F18 F 0.2060(9) 0.1305(4) 0.6150(3) 0.143(3) Uani 1 1 d . . . . .
C43 C 0.7264(10) 0.2555(5) 0.7456(4) 0.083(2) Uani 1 1 d . . . . .
C44 C 0.7206(14) 0.1798(6) 0.7276(4) 0.112(4) Uani 1 1 d . . . . .
H44 H 0.641506 0.143224 0.732285 0.135 Uiso 1 1 calc R U . . .
C45 C 0.8576(14) 0.1700(6) 0.7011(6) 0.107(3) Uani 1 1 d . . . . .
C46 C 0.9716(12) 0.2248(6) 0.6879(6) 0.107(3) Uani 1 1 d . . . . .
H46 H 1.054029 0.214341 0.669094 0.129 Uiso 1 1 calc R U . . .
C47 C 0.9589(12) 0.2935(6) 0.7033(5) 0.098(3) Uani 1 1 d . . . . .
C48 C 0.8358(7) 0.3125(5) 0.7339(4) 0.071(2) Uani 1 1 d . . . . .
H48 H 0.829902 0.360028 0.745138 0.085 Uiso 1 1 calc R U . . .
C49 C 0.8661(14) 0.0965(7) 0.6844(7) 0.129(4) Uani 1 1 d D U . . .
C50 C 1.0699(9) 0.3520(9) 0.6929(7) 0.145(5) Uani 1 1 d . U . . .
C51 C 0.4866(12) 0.2138(5) 0.8108(4) 0.091(3) Uani 1 1 d . . . . .
C52 C 0.5553(10) 0.1637(4) 0.8421(3) 0.074(2) Uani 1 1 d . . . . .
H52 H 0.652559 0.161925 0.836424 0.089 Uiso 1 1 calc R U . . .
C53 C 0.475(2) 0.1178(6) 0.8811(5) 0.128(5) Uani 1 1 d . . . . .
C54 C 0.3265(18) 0.1176(7) 0.8897(5) 0.117(4) Uani 1 1 d . . . . .
H54 H 0.272881 0.084932 0.915646 0.141 Uiso 1 1 calc R U . . .
C55 C 0.2649(13) 0.1676(6) 0.8581(5) 0.104(3) Uani 1 1 d . . . . .
C56 C 0.3365(10) 0.2192(6) 0.8193(4) 0.098(3) Uani 1 1 d . . . . .
H56 H 0.291716 0.254008 0.800361 0.117 Uiso 1 1 calc R U . . .
C57 C 0.527(3) 0.0678(11) 0.9183(11) 0.210(5) Uani 1 1 d D U . . .
C58 C 0.0994(17) 0.1679(8) 0.8637(6) 0.132(5) Uani 1 1 d D U . . .
C59 C 0.4993(7) 0.2876(4) 0.7040(3) 0.0584(17) Uani 1 1 d . . . . .
C60 C 0.5298(8) 0.3502(4) 0.6724(3) 0.0578(17) Uani 1 1 d . . . . .
H60 H 0.588511 0.389761 0.692316 0.069 Uiso 1 1 calc R U . . .
C61 C 0.4793(9) 0.3578(4) 0.6137(4) 0.068(2) Uani 1 1 d . . . . .
C62 C 0.3935(9) 0.3015(4) 0.5823(4) 0.073(2) Uani 1 1 d . . . . .
H62 H 0.357637 0.306464 0.541889 0.088 Uiso 1 1 calc R U . . .
C63 C 0.3624(9) 0.2384(4) 0.6116(4) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.4136(8) 0.2319(4) 0.6713(3) 0.0627(18) Uani 1 1 d . . . . .
H64 H 0.389174 0.187804 0.690500 0.075 Uiso 1 1 calc R U . . .
C65 C 0.5209(11) 0.4263(5) 0.5820(4) 0.087(2) Uani 1 1 d D U . . .
C66 C 0.2793(13) 0.1744(6) 0.5775(5) 0.097(3) Uani 1 1 d . . . . .
C67 C 0.6053(10) 0.3451(5) 0.8180(4) 0.079(2) Uani 1 1 d . U . . .
C68 C 0.7299(10) 0.3528(5) 0.8568(4) 0.090(2) Uani 1 1 d . U . . .
H68 H 0.800809 0.324133 0.852198 0.108 Uiso 1 1 calc R U . . .
C69 C 0.7389(14) 0.4088(8) 0.9044(5) 0.120(4) Uani 1 1 d . U . . .
C70 C 0.6460(17) 0.4532(7) 0.9117(5) 0.125(4) Uani 1 1 d . U . . .
H70 H 0.659746 0.489133 0.943093 0.150 Uiso 1 1 calc R U . . .
C71 C 0.5263(15) 0.4440(6) 0.8704(5) 0.111(3) Uani 1 1 d . U . . .
C72 C 0.4988(12) 0.3873(5) 0.8252(4) 0.084(2) Uani 1 1 d . U . . .
H72 H 0.412952 0.378454 0.801171 0.101 Uiso 1 1 calc R U . . .
C73 C 0.8759(16) 0.4159(9) 0.9443(5) 0.155(6) Uani 1 1 d D U . . .
C74 C 0.417(3) 0.4854(8) 0.8826(8) 0.180(5) Uani 1 1 d D U . . .
B1 B 0.5738(8) 0.2752(4) 0.7694(3) 0.0512(17) Uani 1 1 d . . . . .
F1 F 0.893(3) 0.0421(16) 0.7148(9) 0.280(16) Uani 0.586(10) 1 d D U P A 1
F2 F 0.7967(19) 0.0522(5) 0.7237(7) 0.145(5) Uani 0.586(10) 1 d D U P A 1
F3 F 0.7250(17) 0.0561(8) 0.6526(8) 0.144(5) Uani 0.586(10) 1 d D U P A 1
F7 F 0.657(3) 0.0993(10) 0.9453(10) 0.210(5) Uani 0.675(10) 1 d D U P B 1
F8 F 0.455(2) 0.0214(8) 0.9466(7) 0.210(5) Uani 0.675(10) 1 d D U P B 1
F9 F 0.535(2) 0.0095(8) 0.8774(7) 0.210(5) Uani 0.675(10) 1 d D U P B 1
F10 F 0.097(4) 0.2000(19) 0.9259(13) 0.157(11) Uani 0.432(19) 1 d D U P C 1
F11 F 0.0883(17) 0.2257(12) 0.8662(13) 0.140(7) Uani 0.432(19) 1 d D U P C 1
F12 F 0.047(3) 0.1567(19) 0.8197(11) 0.194(15) Uani 0.432(19) 1 d D U P C 1
F14A F 0.572(3) 0.4238(8) 0.5295(8) 0.172(11) Uani 0.679(16) 1 d D U P D 1
F15A F 0.581(2) 0.4799(5) 0.6165(6) 0.131(6) Uani 0.679(16) 1 d D U P D 1
F19A F 1.029(3) 0.428(2) 0.9298(12) 0.28(2) Uani 0.45(2) 1 d D U P E 1
F20A F 0.861(3) 0.3725(17) 0.9742(11) 0.169(11) Uani 0.45(2) 1 d D U P E 1
F21A F 0.880(3) 0.4861(14) 0.9674(14) 0.224(14) Uani 0.45(2) 1 d D U P E 1
F22 F 0.351(2) 0.4793(10) 0.9321(7) 0.191(3) Uani 0.587(12) 1 d D U P F 1
F23 F 0.445(2) 0.5519(8) 0.8567(8) 0.191(3) Uani 0.587(12) 1 d D U P F 1
F24 F 0.299(2) 0.4671(12) 0.8447(8) 0.191(3) Uani 0.587(12) 1 d D U P F 1
F1A F 1.004(2) 0.0822(9) 0.6998(11) 0.142(6) Uani 0.414(10) 1 d D U P A 2
F2A F 0.926(2) 0.0870(9) 0.6286(9) 0.142(7) Uani 0.414(10) 1 d D U P A 2
F3A F 0.825(3) 0.0724(14) 0.6380(11) 0.148(9) Uani 0.414(10) 1 d D U P A 2
F7A F 0.619(5) 0.083(2) 0.959(2) 0.210(5) Uani 0.325(10) 1 d D U P B 2
F8A F 0.646(4) 0.0511(19) 0.8877(15) 0.210(5) Uani 0.325(10) 1 d D U P B 2
F9A F 0.617(4) 0.0105(15) 0.9229(15) 0.210(5) Uani 0.325(10) 1 d D U P B 2
F10A F 0.072(3) 0.1525(18) 0.9172(10) 0.215(12) Uani 0.568(19) 1 d D U P C 2
F11A F 0.021(4) 0.2262(16) 0.845(2) 0.35(2) Uani 0.568(19) 1 d D U P C 2
F12A F 0.025(2) 0.1145(12) 0.8493(12) 0.203(10) Uani 0.568(19) 1 d D U P C 2
F13 F 0.3931(14) 0.4525(6) 0.5695(8) 0.131(5) Uani 0.679(16) 1 d D U P D 2
F14 F 0.462(4) 0.4767(11) 0.5962(15) 0.120(7) Uani 0.321(16) 1 d D U P D 2
F15 F 0.6605(19) 0.4461(11) 0.5831(11) 0.099(7) Uani 0.321(16) 1 d D U P D 2
F19 F 0.925(3) 0.3454(16) 0.9505(11) 0.239(14) Uani 0.55(2) 1 d D U P E 2
F20 F 0.8473(19) 0.4207(11) 1.0058(6) 0.150(7) Uani 0.55(2) 1 d D U P E 2
F21 F 0.9663(15) 0.449(2) 0.9297(11) 0.248(15) Uani 0.55(2) 1 d D U P E 2
F22A F 0.425(4) 0.5262(14) 0.9283(10) 0.191(3) Uani 0.413(12) 1 d D U P F 2
F23A F 0.275(2) 0.4764(15) 0.8692(13) 0.191(3) Uani 0.413(12) 1 d D U P F 2
F24A F 0.422(4) 0.5213(14) 0.8289(9) 0.191(3) Uani 0.413(12) 1 d D U P F 2
F13A F 0.495(4) 0.4114(15) 0.5201(9) 0.127(13) Uani 0.321(16) 1 d D U P D 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'
B B 0.0013 0.0007 '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
N1 Ru1 P1 174.88(12) . . ?
N2 Ru1 P1 99.65(14) . . ?
N2 Ru1 N1 75.92(18) . . ?
N3 Ru1 P1 92.47(15) . . ?
N3 Ru1 N1 90.04(18) . . ?
N3 Ru1 N2 89.1(2) . . ?
N3 Ru1 N4 173.5(2) . . ?
N3 Ru1 C27 86.2(3) . . ?
N4 Ru1 P1 85.15(15) . . ?
N4 Ru1 N1 92.81(19) . . ?
N4 Ru1 N2 97.3(2) . . ?
N4 Ru1 C27 87.7(3) . . ?
C27 Ru1 P1 89.05(18) . . ?
C27 Ru1 N1 95.6(2) . . ?
C27 Ru1 N2 170.3(2) . . ?
O1 P1 Ru1 117.82(19) . . ?
O2 P1 Ru1 117.5(2) . . ?
O2 P1 O1 101.8(3) . . ?
O3 P1 Ru1 113.9(2) . . ?
O3 P1 O1 100.8(3) . . ?
O3 P1 O2 102.5(4) . . ?
C39 O1 P1 116.4(4) . . ?
C37 O2 P1 115.0(5) . . ?
C38 O3 P1 117.6(5) . . ?
C1 N1 Ru1 112.3(4) . . ?
C1 N1 C15 116.1(5) . . ?
C15 N1 Ru1 131.0(4) . . ?
C2 N2 Ru1 113.3(4) . . ?
C2 N2 C3 118.7(5) . . ?
C3 N2 Ru1 128.0(4) . . ?
C33 N3 Ru1 173.6(6) . . ?
C35 N4 Ru1 168.2(6) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.9(6) . . ?
C2 C1 H1 120.1 . . ?
N2 C2 C1 117.6(6) . . ?
N2 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 N2 118.2(7) . . ?
C4 C3 C8 122.7(8) . . ?
C8 C3 N2 119.0(7) . . ?
C3 C4 C5 117.3(11) . . ?
C3 C4 C12 121.1(8) . . ?
C5 C4 C12 121.6(10) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(12) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(10) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 118.3 . . ?
C6 C7 C8 123.3(13) . . ?
C8 C7 H7 118.3 . . ?
C3 C8 C9 122.1(8) . . ?
C7 C8 C3 115.9(11) . . ?
C7 C8 C9 121.9(10) . . ?
C8 C9 H9 107.6 . . ?
C8 C9 C11 112.6(13) . . ?
C10 C9 C8 112.3(9) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 109.0(10) . . ?
C11 C9 H9 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 107.9 . . ?
C4 C12 C13 109.4(9) . . ?
C4 C12 C14 111.6(12) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 112.1(11) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.9(6) . . ?
C16 C15 C20 122.7(7) . . ?
C20 C15 N1 118.2(6) . . ?
C15 C16 C17 118.6(7) . . ?
C15 C16 C21 121.7(6) . . ?
C17 C16 C21 119.5(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(8) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 116.2(7) . . ?
C15 C20 C24 124.4(7) . . ?
C19 C20 C24 119.4(7) . . ?
C16 C21 H21 107.1 . . ?
C16 C21 C22 113.9(7) . . ?
C22 C21 H21 107.1 . . ?
C23 C21 C16 111.1(7) . . ?
C23 C21 H21 107.1 . . ?
C23 C21 C22 110.2(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.7 . . ?
C20 C24 C25 112.7(9) . . ?
C25 C24 H24 107.7 . . ?
C26 C24 C20 111.7(7) . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 109.1(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ru1 120.4(5) . . ?
C28 C27 C32 115.2(7) . . ?
C32 C27 Ru1 124.1(6) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(8) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(9) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(9) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(10) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 118.5 . . ?
C31 C32 C27 122.9(9) . . ?
C31 C32 H32 118.5 . . ?
N3 C33 C34 177.1(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C36 176.1(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.3 . . ?
O2 C37 H37B 109.3 . . ?
O2 C37 C40 111.6(7) . . ?
H37A C37 H37B 108.0 . . ?
C40 C37 H37A 109.3 . . ?
C40 C37 H37B 109.3 . . ?
O3 C38 H38A 110.0 . . ?
O3 C38 H38B 110.0 . . ?
O3 C38 C40 108.6(6) . . ?
H38A C38 H38B 108.4 . . ?
C40 C38 H38A 110.0 . . ?
C40 C38 H38B 110.0 . . ?
O1 C39 H39A 109.6 . . ?
O1 C39 H39B 109.6 . . ?
O1 C39 C40 110.4(6) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C37 C40 C38 109.8(7) . . ?
C37 C40 C39 108.5(7) . . ?
C37 C40 C41 107.9(7) . . ?
C38 C40 C41 111.5(7) . . ?
C39 C40 C38 108.1(7) . . ?
C39 C40 C41 111.0(7) . . ?
C40 C41 H41A 108.2 . . ?
C40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 C40 116.3(9) . . ?
C42 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 B1 114.4(9) . . ?
C48 C43 C44 126.9(10) . . ?
C48 C43 B1 117.5(8) . . ?
C43 C44 H44 125.2 . . ?
C43 C44 C45 109.6(11) . . ?
C45 C44 H44 125.2 . . ?
C46 C45 C44 126.0(10) . . ?
C46 C45 C49 119.6(11) . . ?
C49 C45 C44 114.3(11) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 118.1(10) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 C48 123.2(10) . . ?
C46 C47 C50 121.8(12) . . ?
C50 C47 C48 114.9(11) . . ?
C43 C48 C47 115.8(9) . . ?
C43 C48 H48 122.1 . . ?
C47 C48 H48 122.1 . . ?
C45 C49 F3 112.4(11) . . ?
F1 C49 C45 134.4(18) . . ?
F1 C49 F2 44.5(10) . . ?
F1 C49 F3 95.1(17) . . ?
F2 C49 C45 110.8(11) . . ?
F2 C49 F3 70.5(10) . . ?
F1A C49 C45 110.1(13) . . ?
F2A C49 C45 115.0(13) . . ?
F2A C49 F1A 75.2(12) . . ?
F3A C49 C45 121(2) . . ?
F3A C49 F1A 112.3(17) . . ?
F3A C49 F2A 45.2(12) . . ?
F4 C50 C47 110.8(17) . . ?
F5 C50 F4 88.7(11) . . ?
F5 C50 C47 116.9(9) . . ?
F6 C50 F4 95.9(12) . . ?
F6 C50 F5 110.0(17) . . ?
F6 C50 C47 125.6(11) . . ?
C52 C51 C56 122.6(9) . . ?
C52 C51 B1 122.0(9) . . ?
C56 C51 B1 115.1(8) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 C51 118.0(11) . . ?
C53 C52 H52 121.0 . . ?
C52 C53 C54 122.7(12) . . ?
C52 C53 C57 126.0(19) . . ?
C57 C53 C54 111.3(17) . . ?
C53 C54 H54 121.6 . . ?
C55 C54 C53 116.8(11) . . ?
C55 C54 H54 121.6 . . ?
C54 C55 C56 125.7(12) . . ?
C54 C55 C58 119.1(12) . . ?
C56 C55 C58 115.2(11) . . ?
C51 C56 H56 123.0 . . ?
C55 C56 C51 114.1(11) . . ?
C55 C56 H56 123.0 . . ?
C53 C57 F9 104.4(16) . . ?
C53 C57 F8A 105(2) . . ?
C53 C57 F9A 147(3) . . ?
F7 C57 C53 108.6(16) . . ?
F7 C57 F9 114(2) . . ?
F8 C57 C53 126(2) . . ?
F8 C57 F7 117.3(18) . . ?
F8 C57 F9 81.9(17) . . ?
F7A C57 C53 124(2) . . ?
F7A C57 F8A 80(4) . . ?
F7A C57 F9A 69(3) . . ?
F8A C57 F9A 44.6(17) . . ?
F10 C58 C55 100.6(18) . . ?
F11 C58 C55 105.4(13) . . ?
F11 C58 F10 64(2) . . ?
F12 C58 C55 110(2) . . ?
F12 C58 F10 147(3) . . ?
F12 C58 F11 96(2) . . ?
F10A C58 C55 105.8(19) . . ?
F10A C58 F11A 109(3) . . ?
F11A C58 C55 126.5(17) . . ?
F12A C58 C55 115.3(17) . . ?
F12A C58 F10A 86.3(17) . . ?
F12A C58 F11A 106(2) . . ?
C60 C59 C64 114.8(7) . . ?
C60 C59 B1 123.5(6) . . ?
C64 C59 B1 121.2(6) . . ?
C59 C60 H60 118.3 . . ?
C61 C60 C59 123.3(7) . . ?
C61 C60 H60 118.3 . . ?
C60 C61 C62 120.7(7) . . ?
C60 C61 C65 120.1(7) . . ?
C62 C61 C65 119.2(7) . . ?
C61 C62 H62 121.1 . . ?
C63 C62 C61 117.8(7) . . ?
C63 C62 H62 121.1 . . ?
C62 C63 C64 120.7(7) . . ?
C62 C63 C66 119.6(7) . . ?
C64 C63 C66 119.6(7) . . ?
C59 C64 C63 122.7(7) . . ?
C59 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
F14A C65 C61 117.7(11) . . ?
F14A C65 F15A 114.2(12) . . ?
F15A C65 C61 116.1(8) . . ?
F13 C65 C61 106.3(9) . . ?
F14 C65 C61 118.4(15) . . ?
F14 C65 F13 39.8(15) . . ?
F14 C65 F15 110.8(18) . . ?
F15 C65 C61 111.3(11) . . ?
F15 C65 F13 141.4(12) . . ?
F13A C65 C61 106.5(12) . . ?
F16 C66 F17 106.3(9) . . ?
F16 C66 F18 105.5(10) . . ?
F16 C66 C63 114.3(10) . . ?
F17 C66 C63 111.8(9) . . ?
F18 C66 F17 106.8(10) . . ?
F18 C66 C63 111.6(8) . . ?
C68 C67 B1 117.4(8) . . ?
C72 C67 C68 123.0(9) . . ?
C72 C67 B1 118.9(8) . . ?
C67 C68 H68 122.9 . . ?
C67 C68 C69 114.1(11) . . ?
C69 C68 H68 122.9 . . ?
C68 C69 C73 112.3(14) . . ?
C70 C69 C68 126.0(12) . . ?
C70 C69 C73 121.6(13) . . ?
C69 C70 H70 121.5 . . ?
C69 C70 C71 117.0(11) . . ?
C71 C70 H70 121.5 . . ?
C70 C71 C72 122.4(12) . . ?
C70 C71 C74 117.4(13) . . ?
C72 C71 C74 119.1(14) . . ?
C67 C72 C71 117.0(10) . . ?
C67 C72 H72 121.5 . . ?
C71 C72 H72 121.5 . . ?
F19A C73 C69 133.1(15) . . ?
F20A C73 C69 106.3(17) . . ?
F20A C73 F19A 106(2) . . ?
F20A C73 F21A 121(2) . . ?
F21A C73 C69 98.6(15) . . ?
F21A C73 F19A 93.6(14) . . ?
F19 C73 C69 111.5(14) . . ?
F20 C73 C69 110.9(14) . . ?
F20 C73 F19 93.0(14) . . ?
F21 C73 C69 118.2(15) . . ?
F21 C73 F19 103(2) . . ?
F21 C73 F20 117(2) . . ?
F22 C74 C71 120.7(17) . . ?
F22 C74 F23 118.5(13) . . ?
F22 C74 F24 96(2) . . ?
F23 C74 C71 112.0(18) . . ?
F24 C74 C71 113.1(14) . . ?
F24 C74 F23 90.3(18) . . ?
F22A C74 C71 122(2) . . ?
F22A C74 F23A 100(2) . . ?
F22A C74 F24A 112(2) . . ?
F23A C74 C71 134.1(17) . . ?
F23A C74 F24A 82(2) . . ?
F24A C74 C71 98.0(18) . . ?
C43 B1 C67 109.9(6) . . ?
C51 B1 C43 113.1(7) . . ?
C51 B1 C67 102.7(6) . . ?
C59 B1 C43 99.7(6) . . ?
C59 B1 C51 115.8(6) . . ?
C59 B1 C67 115.9(6) . . ?
F2 F1 C49 69.0(12) . . ?
C49 F2 F3 61.3(10) . . ?
F1 F2 C49 66.5(16) . . ?
F1 F2 F3 102.0(17) . . ?
C49 F3 F2 48.2(8) . . ?
C57 F8 F9 54.1(15) . . ?
C57 F9 F8 44.0(10) . . ?
F11 F10 C58 45.9(13) . . ?
C58 F11 F10 70.2(19) . . ?
C58 F11 F12 40.7(14) . . ?
F10 F11 F12 107(2) . . ?
C58 F12 F11 43.5(13) . . ?
C49 F1A F2A 51.3(10) . . ?
C49 F2A F1A 53.4(10) . . ?
F3A F2A C49 54.0(16) . . ?
F3A F2A F1A 100(2) . . ?
F2A F3A C49 81(2) . . ?
C57 F7A F8A 55(3) . . ?
C57 F7A F9A 64(3) . . ?
F9A F7A F8A 40(2) . . ?
C57 F8A F7A 45.2(19) . . ?
F9A F8A C57 72(3) . . ?
F9A F8A F7A 64(2) . . ?
C57 F9A F7A 46.8(15) . . ?
F8A F9A C57 63.5(19) . . ?
F8A F9A F7A 76(3) . . ?
C58 F10A F12A 45.2(11) . . ?
C58 F12A F10A 48.5(12) . . ?
F14 F13 C65 59.2(14) . . ?
F13 F14 C65 81.0(17) . . ?
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 P1 2.2026(16) . ?
Ru1 N1 2.188(4) . ?
Ru1 N2 2.187(5) . ?
Ru1 N3 2.016(6) . ?
Ru1 N4 2.019(6) . ?
Ru1 C27 2.077(6) . ?
P1 O1 1.594(5) . ?
P1 O2 1.585(6) . ?
P1 O3 1.583(5) . ?
O1 C39 1.446(8) . ?
O2 C37 1.467(9) . ?
O3 C38 1.466(10) . ?
N1 C1 1.299(8) . ?
N1 C15 1.437(8) . ?
N2 C2 1.301(8) . ?
N2 C3 1.444(9) . ?
N3 C33 1.127(9) . ?
N4 C35 1.153(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.441(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(12) . ?
C3 C8 1.431(12) . ?
C4 C5 1.414(13) . ?
C4 C12 1.510(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.351(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(13) . ?
C8 C9 1.516(16) . ?
C9 H9 1.0000 . ?
C9 C10 1.469(17) . ?
C9 C11 1.566(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.560(18) . ?
C12 C14 1.571(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.387(9) . ?
C15 C20 1.402(10) . ?
C16 C17 1.394(11) . ?
C16 C21 1.507(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.435(11) . ?
C20 C24 1.521(11) . ?
C21 H21 1.0000 . ?
C21 C22 1.512(11) . ?
C21 C23 1.493(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(14) . ?
C24 C26 1.501(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.402(11) . ?
C27 C32 1.408(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.438(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.349(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.315(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.479(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.449(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C40 1.488(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.526(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.524(11) . ?
C40 C41 1.551(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.477(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F4 C50 1.339(18) . ?
F5 C50 1.301(14) . ?
F6 C50 1.201(15) . ?
F16 C66 1.317(14) . ?
F17 C66 1.337(11) . ?
F18 C66 1.319(11) . ?
C43 C44 1.486(14) . ?
C43 C48 1.413(12) . ?
C43 B1 1.665(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.489(17) . ?
C45 C46 1.422(15) . ?
C45 C49 1.462(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(14) . ?
C47 C48 1.466(13) . ?
C47 C50 1.436(16) . ?
C48 H48 0.9500 . ?
C49 F1 1.31(2) . ?
C49 F2 1.334(17) . ?
C49 F3 1.57(2) . ?
C49 F1A 1.42(2) . ?
C49 F2A 1.38(2) . ?
C49 F3A 1.13(2) . ?
C51 C52 1.430(13) . ?
C51 C56 1.475(14) . ?
C51 B1 1.633(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(16) . ?
C53 C54 1.44(2) . ?
C53 C57 1.41(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(18) . ?
C55 C56 1.418(14) . ?
C55 C58 1.59(2) . ?
C56 H56 0.9500 . ?
C57 F7 1.39(3) . ?
C57 F8 1.22(2) . ?
C57 F9 1.43(3) . ?
C57 F7A 1.23(2) . ?
C57 F8A 1.42(3) . ?
C57 F9A 1.51(3) . ?
C58 F10 1.48(2) . ?
C58 F11 1.13(2) . ?
C58 F12 1.07(2) . ?
C58 F10A 1.24(2) . ?
C58 F11A 1.51(3) . ?
C58 F12A 1.17(2) . ?
C59 C60 1.394(9) . ?
C59 C64 1.396(10) . ?
C59 B1 1.618(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(10) . ?
C61 C62 1.392(11) . ?
C61 C65 1.500(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(11) . ?
C63 C64 1.396(10) . ?
C63 C66 1.509(12) . ?
C64 H64 0.9500 . ?
C65 F14A 1.263(15) . ?
C65 F15A 1.298(13) . ?
C65 F13 1.422(14) . ?
C65 F14 1.237(18) . ?
C65 F15 1.326(18) . ?
C65 F13A 1.382(19) . ?
C67 C68 1.428(13) . ?
C67 C72 1.415(13) . ?
C67 B1 1.670(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.464(16) . ?
C69 C70 1.342(19) . ?
C69 C73 1.537(19) . ?
C70 H70 0.9500 . ?
C70 C71 1.421(19) . ?
C71 C72 1.434(13) . ?
C71 C74 1.45(2) . ?
C72 H72 0.9500 . ?
C73 F19A 1.49(3) . ?
C73 F20A 1.07(2) . ?
C73 F21A 1.42(3) . ?
C73 F19 1.51(3) . ?
C73 F20 1.382(17) . ?
C73 F21 1.05(2) . ?
C74 F22 1.264(19) . ?
C74 F23 1.39(2) . ?
C74 F24 1.37(2) . ?
C74 F22A 1.245(19) . ?
C74 F23A 1.36(3) . ?
C74 F24A 1.37(2) . ?
F1 F2 1.002(19) . ?
F2 F3 1.687(19) . ?
F8 F9 1.74(2) . ?
F10 F11 1.41(4) . ?
F11 F12 1.63(3) . ?
F1A F2A 1.71(2) . ?
F2A F3A 0.99(2) . ?
F7A F8A 1.70(7) . ?
F7A F9A 1.58(6) . ?
F8A F9A 1.12(3) . ?
F10A F12A 1.65(3) . ?
F13 F14 0.92(3) . ?
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 P1 O1 C39 -176.4(5) . . . . ?
Ru1 P1 O2 C37 178.0(6) . . . . ?
Ru1 P1 O3 C38 -179.0(6) . . . . ?
Ru1 N1 C1 C2 -4.5(8) . . . . ?
Ru1 N1 C15 C16 -81.1(7) . . . . ?
Ru1 N1 C15 C20 93.9(7) . . . . ?
Ru1 N2 C2 C1 9.4(8) . . . . ?
Ru1 N2 C3 C4 -90.9(7) . . . . ?
Ru1 N2 C3 C8 83.9(7) . . . . ?
Ru1 C27 C28 C29 171.3(6) . . . . ?
Ru1 C27 C32 C31 -170.5(6) . . . . ?
P1 O1 C39 C40 -1.6(8) . . . . ?
P1 O2 C37 C40 -1.4(10) . . . . ?
P1 O3 C38 C40 -1.5(10) . . . . ?
O1 P1 O2 C37 -51.7(7) . . . . ?
O1 P1 O3 C38 53.9(7) . . . . ?
O1 C39 C40 C37 -57.8(8) . . . . ?
O1 C39 C40 C38 61.2(8) . . . . ?
O1 C39 C40 C41 -176.3(7) . . . . ?
O2 P1 O1 C39 53.6(6) . . . . ?
O2 P1 O3 C38 -51.0(7) . . . . ?
O2 C37 C40 C38 -58.3(10) . . . . ?
O2 C37 C40 C39 59.6(9) . . . . ?
O2 C37 C40 C41 180.0(7) . . . . ?
O3 P1 O1 C39 -51.8(6) . . . . ?
O3 P1 O2 C37 52.4(7) . . . . ?
O3 C38 C40 C37 59.4(10) . . . . ?
O3 C38 C40 C39 -58.8(9) . . . . ?
O3 C38 C40 C41 178.9(8) . . . . ?
N1 C1 C2 N2 -3.4(10) . . . . ?
N1 C15 C16 C17 175.2(6) . . . . ?
N1 C15 C16 C21 -9.4(10) . . . . ?
N1 C15 C20 C19 -174.8(7) . . . . ?
N1 C15 C20 C24 6.7(11) . . . . ?
N2 C3 C4 C5 171.0(7) . . . . ?
N2 C3 C4 C12 -8.7(11) . . . . ?
N2 C3 C8 C7 -171.9(7) . . . . ?
N2 C3 C8 C9 12.9(11) . . . . ?
C1 N1 C15 C16 107.9(7) . . . . ?
C1 N1 C15 C20 -77.2(8) . . . . ?
C2 N2 C3 C4 89.3(8) . . . . ?
C2 N2 C3 C8 -95.9(8) . . . . ?
C3 N2 C2 C1 -170.7(6) . . . . ?
C3 C4 C5 C6 2.2(14) . . . . ?
C3 C4 C12 C13 -99.0(10) . . . . ?
C3 C4 C12 C14 136.4(9) . . . . ?
C3 C8 C9 C10 102.3(11) . . . . ?
C3 C8 C9 C11 -134.2(9) . . . . ?
C4 C3 C8 C7 2.7(11) . . . . ?
C4 C3 C8 C9 -172.6(8) . . . . ?
C4 C5 C6 C7 0.1(16) . . . . ?
C5 C4 C12 C13 81.3(12) . . . . ?
C5 C4 C12 C14 -43.3(13) . . . . ?
C5 C6 C7 C8 -1.1(17) . . . . ?
C6 C7 C8 C3 -0.2(14) . . . . ?
C6 C7 C8 C9 175.0(10) . . . . ?
C7 C8 C9 C10 -72.7(13) . . . . ?
C7 C8 C9 C11 50.8(13) . . . . ?
C8 C3 C4 C5 -3.6(11) . . . . ?
C8 C3 C4 C12 176.7(8) . . . . ?
C12 C4 C5 C6 -178.1(10) . . . . ?
C15 N1 C1 C2 168.2(6) . . . . ?
C15 C16 C17 C18 -1.1(13) . . . . ?
C15 C16 C21 C22 145.1(7) . . . . ?
C15 C16 C21 C23 -89.7(9) . . . . ?
C15 C20 C24 C25 -135.1(8) . . . . ?
C15 C20 C24 C26 101.6(10) . . . . ?
C16 C15 C20 C19 -0.1(11) . . . . ?
C16 C15 C20 C24 -178.6(7) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C17 C16 C21 C22 -39.6(10) . . . . ?
C17 C16 C21 C23 85.6(10) . . . . ?
C17 C18 C19 C20 -0.7(15) . . . . ?
C18 C19 C20 C15 0.1(13) . . . . ?
C18 C19 C20 C24 178.8(9) . . . . ?
C19 C20 C24 C25 46.4(10) . . . . ?
C19 C20 C24 C26 -76.9(11) . . . . ?
C20 C15 C16 C17 0.5(11) . . . . ?
C20 C15 C16 C21 175.9(7) . . . . ?
C21 C16 C17 C18 -176.6(8) . . . . ?
C27 C28 C29 C30 -0.3(12) . . . . ?
C28 C27 C32 C31 4.1(11) . . . . ?
C28 C29 C30 C31 4.3(14) . . . . ?
C29 C30 C31 C32 -3.9(15) . . . . ?
C30 C31 C32 C27 -0.4(13) . . . . ?
C32 C27 C28 C29 -3.6(10) . . . . ?
C37 C40 C41 C42 175.2(9) . . . . ?
C38 C40 C41 C42 54.6(11) . . . . ?
C39 C40 C41 C42 -66.0(11) . . . . ?
C43 C44 C45 C46 -6.9(15) . . . . ?
C43 C44 C45 C49 177.3(10) . . . . ?
C44 C43 C48 C47 -3.2(13) . . . . ?
C44 C43 B1 C51 38.6(9) . . . . ?
C44 C43 B1 C59 -85.0(8) . . . . ?
C44 C43 B1 C67 152.7(7) . . . . ?
C44 C45 C46 C47 3.2(19) . . . . ?
C44 C45 C49 F1 -81(2) . . . . ?
C44 C45 C49 F2 -35.1(17) . . . . ?
C44 C45 C49 F3 41.7(16) . . . . ?
C44 C45 C49 F1A -140.3(13) . . . . ?
C44 C45 C49 F2A 137.1(15) . . . . ?
C44 C45 C49 F3A 86(2) . . . . ?
C45 C46 C47 C48 1.6(17) . . . . ?
C45 C46 C47 C50 178.7(11) . . . . ?
C45 C49 F1 F2 73(3) . . . . ?
C45 C49 F2 F1 -133(2) . . . . ?
C45 C49 F2 F3 107.3(12) . . . . ?
C45 C49 F3 F2 -105.2(13) . . . . ?
C45 C49 F1A F2A -111.6(14) . . . . ?
C45 C49 F2A F1A 105.6(15) . . . . ?
C45 C49 F2A F3A -110(3) . . . . ?
C45 C49 F3A F2A 96(2) . . . . ?
C46 C45 C49 F1 103(2) . . . . ?
C46 C45 C49 F2 148.8(14) . . . . ?
C46 C45 C49 F3 -134.5(13) . . . . ?
C46 C45 C49 F1A 43.5(19) . . . . ?
C46 C45 C49 F2A -39(2) . . . . ?
C46 C45 C49 F3A -90(2) . . . . ?
C46 C47 C48 C43 -1.7(14) . . . . ?
C46 C47 C50 F4 32.4(17) . . . . ?
C46 C47 C50 F5 131.9(15) . . . . ?
C46 C47 C50 F6 -82(3) . . . . ?
C48 C43 C44 C45 6.9(13) . . . . ?
C48 C43 B1 C51 -152.9(7) . . . . ?
C48 C43 B1 C59 83.4(8) . . . . ?
C48 C43 B1 C67 -38.8(9) . . . . ?
C48 C47 C50 F4 -150.3(12) . . . . ?
C48 C47 C50 F5 -50.8(19) . . . . ?
C48 C47 C50 F6 96(2) . . . . ?
C49 C45 C46 C47 178.8(12) . . . . ?
C49 F1 F2 F3 51.2(15) . . . . ?
C49 F1A F2A F3A -29(2) . . . . ?
C50 C47 C48 C43 -178.9(9) . . . . ?
C51 C52 C53 C54 1.7(15) . . . . ?
C51 C52 C53 C57 -176.2(15) . . . . ?
C52 C51 C56 C55 -3.6(13) . . . . ?
C52 C51 B1 C43 22.2(11) . . . . ?
C52 C51 B1 C59 136.4(8) . . . . ?
C52 C51 B1 C67 -96.2(9) . . . . ?
C52 C53 C54 C55 -1.8(17) . . . . ?
C52 C53 C57 F7 42(3) . . . . ?
C52 C53 C57 F8 -170(2) . . . . ?
C52 C53 C57 F9 -80(2) . . . . ?
C52 C53 C57 F7A 61(5) . . . . ?
C52 C53 C57 F8A -27(3) . . . . ?
C52 C53 C57 F9A -45(5) . . . . ?
C53 C54 C55 C56 -1.1(17) . . . . ?
C53 C54 C55 C58 177.6(10) . . . . ?
C53 C57 F8 F9 102(3) . . . . ?
C53 C57 F9 F8 -125(2) . . . . ?
C53 C57 F7A F8A -101(4) . . . . ?
C53 C57 F7A F9A -146(4) . . . . ?
C53 C57 F8A F7A 123(2) . . . . ?
C53 C57 F8A F9A -166(3) . . . . ?
C53 C57 F9A F7A 122(5) . . . . ?
C53 C57 F9A F8A 26(5) . . . . ?
C54 C53 C57 F7 -136(2) . . . . ?
C54 C53 C57 F8 12(3) . . . . ?
C54 C53 C57 F9 102.2(19) . . . . ?
C54 C53 C57 F7A -118(5) . . . . ?
C54 C53 C57 F8A 155(2) . . . . ?
C54 C53 C57 F9A 137(4) . . . . ?
C54 C55 C56 C51 3.6(15) . . . . ?
C54 C55 C58 F10 75(2) . . . . ?
C54 C55 C58 F11 140.7(18) . . . . ?
C54 C55 C58 F12 -117(2) . . . . ?
C54 C55 C58 F10A 36(2) . . . . ?
C54 C55 C58 F11A 166(3) . . . . ?
C54 C55 C58 F12A -57(2) . . . . ?
C55 C58 F10 F11 102.1(15) . . . . ?
C55 C58 F11 F10 -94.4(19) . . . . ?
C55 C58 F11 F12 112(2) . . . . ?
C55 C58 F12 F11 -108.7(15) . . . . ?
C55 C58 F10A F12A -115.2(19) . . . . ?
C55 C58 F12A F10A 106(2) . . . . ?
C56 C51 C52 C53 1.1(14) . . . . ?
C56 C51 B1 C43 -164.6(7) . . . . ?
C56 C51 B1 C59 -50.3(10) . . . . ?
C56 C51 B1 C67 77.0(9) . . . . ?
C56 C55 C58 F10 -106.0(19) . . . . ?
C56 C55 C58 F11 -40(2) . . . . ?
C56 C55 C58 F12 62(3) . . . . ?
C56 C55 C58 F10A -144.8(19) . . . . ?
C56 C55 C58 F11A -15(3) . . . . ?
C56 C55 C58 F12A 121.8(19) . . . . ?
C57 C53 C54 C55 176.4(14) . . . . ?
C57 F7A F8A F9A -90(3) . . . . ?
C57 F7A F9A F8A 66(3) . . . . ?
C57 F8A F9A F7A -48(2) . . . . ?
C58 C55 C56 C51 -175.1(9) . . . . ?
C58 F10 F11 F12 17.9(18) . . . . ?
C59 C60 C61 C62 -0.3(13) . . . . ?
C59 C60 C61 C65 -178.0(8) . . . . ?
C60 C59 C64 C63 0.0(12) . . . . ?
C60 C59 B1 C43 -80.6(9) . . . . ?
C60 C59 B1 C51 157.7(8) . . . . ?
C60 C59 B1 C67 37.3(10) . . . . ?
C60 C61 C62 C63 -0.5(13) . . . . ?
C60 C61 C65 F14A 127.5(17) . . . . ?
C60 C61 C65 F15A -13.1(17) . . . . ?
C60 C61 C65 F13 -118.6(11) . . . . ?
C60 C61 C65 F14 -77(2) . . . . ?
C60 C61 C65 F15 52.7(18) . . . . ?
C60 C61 C65 F13A 161(2) . . . . ?
C61 C62 C63 C64 1.1(14) . . . . ?
C61 C62 C63 C66 -175.3(9) . . . . ?
C61 C65 F13 F14 115(2) . . . . ?
C61 C65 F14 F13 -81(2) . . . . ?
C62 C61 C65 F14A -50.2(19) . . . . ?
C62 C61 C65 F15A 169.2(14) . . . . ?
C62 C61 C65 F13 63.6(12) . . . . ?
C62 C61 C65 F14 105(2) . . . . ?
C62 C61 C65 F15 -125.0(16) . . . . ?
C62 C61 C65 F13A -17(2) . . . . ?
C62 C63 C64 C59 -0.9(13) . . . . ?
C62 C63 C66 F16 88.5(11) . . . . ?
C62 C63 C66 F17 -32.3(14) . . . . ?
C62 C63 C66 F18 -152.0(10) . . . . ?
C64 C59 C60 C61 0.6(11) . . . . ?
C64 C59 B1 C43 90.3(8) . . . . ?
C64 C59 B1 C51 -31.4(10) . . . . ?
C64 C59 B1 C67 -151.8(7) . . . . ?
C64 C63 C66 F16 -88.0(11) . . . . ?
C64 C63 C66 F17 151.3(9) . . . . ?
C64 C63 C66 F18 31.6(15) . . . . ?
C65 C61 C62 C63 177.2(9) . . . . ?
C66 C63 C64 C59 175.5(9) . . . . ?
C67 C68 C69 C70 -3.2(16) . . . . ?
C67 C68 C69 C73 -179.0(9) . . . . ?
C68 C67 C72 C71 5.7(13) . . . . ?
C68 C67 B1 C43 -33.6(9) . . . . ?
C68 C67 B1 C51 87.1(9) . . . . ?
C68 C67 B1 C59 -145.7(7) . . . . ?
C68 C69 C70 C71 1.6(19) . . . . ?
C68 C69 C73 F19A 56(3) . . . . ?
C68 C69 C73 F20A -76(2) . . . . ?
C68 C69 C73 F21A 159.1(17) . . . . ?
C68 C69 C73 F19 -31.6(19) . . . . ?
C68 C69 C73 F20 -133.8(14) . . . . ?
C68 C69 C73 F21 88(3) . . . . ?
C69 C70 C71 C72 4.0(18) . . . . ?
C69 C70 C71 C74 172.4(14) . . . . ?
C70 C69 C73 F19A -120(2) . . . . ?
C70 C69 C73 F20A 109(2) . . . . ?
C70 C69 C73 F21A -17(2) . . . . ?
C70 C69 C73 F19 152.4(18) . . . . ?
C70 C69 C73 F20 50(2) . . . . ?
C70 C69 C73 F21 -88(3) . . . . ?
C70 C71 C72 C67 -7.5(15) . . . . ?
C70 C71 C74 F22 -60(2) . . . . ?
C70 C71 C74 F23 86.8(19) . . . . ?
C70 C71 C74 F24 -172.9(17) . . . . ?
C70 C71 C74 F22A -2(3) . . . . ?
C70 C71 C74 F23A -154(3) . . . . ?
C70 C71 C74 F24A 120(2) . . . . ?
C72 C67 C68 C69 -0.7(13) . . . . ?
C72 C67 B1 C43 155.6(8) . . . . ?
C72 C67 B1 C51 -83.7(9) . . . . ?
C72 C67 B1 C59 43.5(10) . . . . ?
C72 C71 C74 F22 108(2) . . . . ?
C72 C71 C74 F23 -104.5(18) . . . . ?
C72 C71 C74 F24 -4(2) . . . . ?
C72 C71 C74 F22A 167(2) . . . . ?
C72 C71 C74 F23A 15(4) . . . . ?
C72 C71 C74 F24A -71(2) . . . . ?
C73 C69 C70 C71 177.0(10) . . . . ?
C74 C71 C72 C67 -175.6(12) . . . . ?
B1 C43 C44 C45 174.1(7) . . . . ?
B1 C43 C48 C47 -170.0(7) . . . . ?
B1 C51 C52 C53 173.8(8) . . . . ?
B1 C51 C56 C55 -176.8(8) . . . . ?
B1 C59 C60 C61 172.0(7) . . . . ?
B1 C59 C64 C63 -171.6(7) . . . . ?
B1 C67 C68 C69 -171.0(8) . . . . ?
B1 C67 C72 C71 175.9(8) . . . . ?
F1 C49 F2 F3 -120(2) . . . . ?
F1 C49 F3 F2 37.7(9) . . . . ?
F1 F2 F3 C49 -55(2) . . . . ?
F3 C49 F1 F2 -55.3(18) . . . . ?
F3 C49 F2 F1 120(2) . . . . ?
F7 C57 F8 F9 -113(3) . . . . ?
F7 C57 F9 F8 116.3(19) . . . . ?
F10 C58 F11 F12 -153(2) . . . . ?
F10 C58 F12 F11 48(4) . . . . ?
F10 F11 F12 C58 -26(2) . . . . ?
F12 C58 F10 F11 -56(4) . . . . ?
F12 C58 F11 F10 153(2) . . . . ?
F1A C49 F2A F3A 144(3) . . . . ?
F1A C49 F3A F2A -37(3) . . . . ?
F1A F2A F3A C49 28(2) . . . . ?
F3A C49 F1A F2A 26.5(19) . . . . ?
F3A C49 F2A F1A -144(3) . . . . ?
F7A C57 F8A F9A 71(3) . . . . ?
F7A C57 F9A F8A -96(4) . . . . ?
F7A F8A F9A C57 48(2) . . . . ?
F8A C57 F7A F9A -45(2) . . . . ?
F8A C57 F9A F7A 96(4) . . . . ?
F8A F7A F9A C57 -66(3) . . . . ?
F9A C57 F7A F8A 45(2) . . . . ?
F9A C57 F8A F7A -71(3) . . . . ?
F9A F7A F8A C57 90(3) . . . . ?
F11A C58 F10A F12A 106(2) . . . . ?
F11A C58 F12A F10A -109(3) . . . . ?
F15 C65 F13 F14 -52(3) . . . . ?
F15 C65 F14 F13 148.3(19) . . . . ?
