#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:16:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004229.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_7004229
loop_
_publ_author_name
'Gott, Andrew L.'
'McGowan, Patrick C.'
'Podesta, Thomas J.'
_publ_section_title
;
 Controlling the binding of dihydrogen using ruthenium complexes
 containing N-mono-functionalised 1,4,7-triazacyclononane ligand
 systems
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3729
_journal_page_last               3738
_journal_paper_doi               10.1039/b804572k
_journal_year                    2008
_chemical_formula_sum            'C92 H110 B2 Cl0 F8 N6 O4 P4 Ru2'
_chemical_formula_weight         1863.50
_chemical_name_common            'in paper 4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.74
_cell_angle_beta                 111.43
_cell_angle_gamma                108.2990(10)
_cell_formula_units_Z            2
_cell_length_a                   14.88850(10)
_cell_length_b                   18.62980(10)
_cell_length_c                   19.9116(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4814.86(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
'Nonius KappaCCD area detector diffractometer'
;
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100011
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.912
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         21956
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1135P)²+9.1024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                17437
_reflns_number_total             21956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804572k.txt
_cod_data_source_block           c:\x-rays~1\finish~1\andrew~1\alg12\alg12
_cod_original_cell_volume        4814.85(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004229
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.84913(2) 0.604937(17) 0.699538(16) 0.02477(10) Uani 1 1 d . . .
Ru2 Ru 0.63595(2) 0.911824(16) 0.330463(15) 0.02361(10) Uani 1 1 d . . .
P1 P 1.01163(7) 0.62586(6) 0.70293(5) 0.0270(2) Uiso 1 1 d . . .
P2 P 0.90233(7) 0.62176(6) 0.82270(5) 0.0266(2) Uani 1 1 d . . .
P3 P 0.54687(7) 0.81263(6) 0.23308(5) 0.0261(2) Uani 1 1 d . . .
P4 P 0.51418(8) 0.96661(6) 0.29476(5) 0.0272(2) Uani 1 1 d . . .
F11 F 0.4877(2) 0.35427(16) 0.52393(16) 0.0469(6) Uani 1 1 d . . .
F12 F 0.4507(2) 0.24269(18) 0.45375(19) 0.0583(8) Uani 1 1 d . . .
F13 F 0.6071(2) 0.33633(16) 0.48603(19) 0.0547(8) Uani 1 1 d . . .
F14 F 0.5655(2) 0.2692(2) 0.57041(19) 0.0593(8) Uani 1 1 d . . .
F21 F 1.0491(3) 1.1063(3) 0.3955(2) 0.0824(12) Uani 1 1 d . A .
F22A F 0.9332(4) 1.0457(4) 0.2802(3) 0.0572(16) Uani 0.50 1 d PDU A 2
F23A F 1.0974(6) 1.1166(5) 0.2968(5) 0.061(2) Uani 0.50 1 d PDU A 2
F24A F 1.0683(7) 1.0122(5) 0.3519(6) 0.064(3) Uani 0.50 1 d PDU A 2
F22B F 1.0201(14) 1.1214(6) 0.2868(5) 0.133(5) Uani 0.50 1 d PDU A 1
F23B F 1.1543(9) 1.1049(5) 0.3385(9) 0.114(4) Uani 0.50 1 d PDU A 1
F24B F 1.0263(10) 1.0003(5) 0.3149(7) 0.081(3) Uani 0.50 1 d PDU A 1
O1 O 0.6536(3) 0.46567(19) 0.41930(17) 0.0469(8) Uani 1 1 d . . .
H1C H 0.6269 0.4194 0.4217 0.056 Uiso 1 1 calc R . .
O2 O 1.0020(3) 0.8732(2) 0.3925(2) 0.0516(9) Uani 1 1 d . . .
H2C H 1.0209 0.9157 0.3791 0.062 Uiso 1 1 calc R . .
O1S O 0.6134(6) 0.7675(6) 0.8184(5) 0.0701(14) Uani 0.50 1 d PD . .
O2S O 0.9218(6) 0.8226(4) 0.1229(4) 0.0509(17) Uani 0.50 1 d P B 1
O1W O 0.9355(8) 0.9393(6) 0.0805(6) 0.084(3) Uiso 0.50 1 d P C 2
O2W O 0.5000 0.5000 1.0000 0.085(2) Uani 1 2 d S . .
N1 N 0.7586(2) 0.5667(2) 0.57610(18) 0.0303(7) Uani 1 1 d . . .
N2 N 0.8212(3) 0.7116(2) 0.66482(19) 0.0322(7) Uani 1 1 d . . .
H2 H 0.8830 0.7529 0.6843 0.039 Uiso 1 1 calc R . .
N3 N 0.6919(2) 0.5809(2) 0.68819(19) 0.0318(7) Uani 1 1 d . . .
H3 H 0.6869 0.5639 0.7306 0.038 Uiso 1 1 calc R . .
N4 N 0.7851(2) 0.88519(18) 0.37902(18) 0.0274(6) Uani 1 1 d . . .
N5 N 0.6206(2) 0.85970(19) 0.42762(17) 0.0289(7) Uani 1 1 d . . .
H5 H 0.5561 0.8217 0.4132 0.035 Uiso 1 1 calc R . .
N6 N 0.7339(3) 1.00655(19) 0.41975(18) 0.0302(7) Uani 1 1 d . . .
H6 H 0.7152 1.0489 0.4065 0.036 Uiso 1 1 calc R . .
C1 C 0.7816(3) 0.6371(2) 0.5425(2) 0.0346(9) Uani 1 1 d . . .
H1A H 0.7318 0.6264 0.4910 0.042 Uiso 1 1 calc R . .
H1B H 0.8514 0.6502 0.5424 0.042 Uiso 1 1 calc R . .
C2 C 0.7761(3) 0.7052(2) 0.5828(2) 0.0338(9) Uani 1 1 d . . .
H2A H 0.8132 0.7528 0.5692 0.041 Uiso 1 1 calc R . .
H2B H 0.7032 0.7011 0.5664 0.041 Uiso 1 1 calc R . .
C3 C 0.7498(3) 0.7229(2) 0.6967(3) 0.0357(9) Uani 1 1 d . . .
H3A H 0.7253 0.7644 0.6766 0.043 Uiso 1 1 calc R . .
H3B H 0.7865 0.7383 0.7504 0.043 Uiso 1 1 calc R . .
C4 C 0.6583(3) 0.6492(3) 0.6792(2) 0.0359(9) Uani 1 1 d . . .
H4A H 0.6227 0.6520 0.7121 0.043 Uiso 1 1 calc R . .
H4B H 0.6089 0.6433 0.6282 0.043 Uiso 1 1 calc R . .
C5 C 0.6247(3) 0.5166(2) 0.6264(2) 0.0348(9) Uani 1 1 d . . .
H5A H 0.5515 0.5072 0.6167 0.042 Uiso 1 1 calc R . .
H5B H 0.6392 0.4693 0.6393 0.042 Uiso 1 1 calc R . .
C6 C 0.6447(3) 0.5362(3) 0.5594(2) 0.0351(9) Uani 1 1 d . . .
H6A H 0.6143 0.5752 0.5398 0.042 Uiso 1 1 calc R . .
H6B H 0.6109 0.4898 0.5214 0.042 Uiso 1 1 calc R . .
C7 C 0.7884(3) 0.5074(2) 0.5462(2) 0.0340(9) Uani 1 1 d . . .
H7A H 0.7579 0.4584 0.5610 0.041 Uiso 1 1 calc R . .
H7B H 0.8641 0.5222 0.5707 0.041 Uiso 1 1 calc R . .
C8 C 0.7593(4) 0.4918(3) 0.4638(2) 0.0418(10) Uani 1 1 d . . .
H8A H 0.7931 0.5397 0.4489 0.050 Uiso 1 1 calc R . .
H8B H 0.7880 0.4533 0.4540 0.050 Uiso 1 1 calc R . .
C9 C 1.0431(4) 0.7189(3) 0.4947(3) 0.0472(12) Uani 1 1 d . . .
H9 H 1.0468 0.7376 0.4515 0.057 Uiso 1 1 calc R . .
C10 C 1.1285(3) 0.6929(2) 0.7790(2) 0.0324(8) Uani 1 1 d . . .
C11 C 1.1562(4) 0.5531(3) 0.7128(3) 0.0439(11) Uani 1 1 d . . .
H11 H 1.2045 0.6036 0.7223 0.053 Uiso 1 1 calc R . .
C12 C 0.9739(3) 0.4982(2) 0.8486(2) 0.0320(8) Uani 1 1 d . . .
H12 H 0.9235 0.4755 0.8007 0.038 Uiso 1 1 calc R . .
C13 C 0.9975(3) 0.7802(3) 0.8439(3) 0.0395(10) Uani 1 1 d . . .
H13 H 0.9954 0.7707 0.7961 0.047 Uiso 1 1 calc R . .
C14 C 0.7487(3) 0.5022(3) 0.8449(2) 0.0345(9) Uani 1 1 d . . .
H14 H 0.7820 0.4699 0.8347 0.041 Uiso 1 1 calc R . .
C15 C 1.0174(4) 0.4058(3) 0.6859(3) 0.0472(11) Uani 1 1 d . . .
H15 H 0.9699 0.3551 0.6773 0.057 Uiso 1 1 calc R . .
C16 C 1.1679(4) 0.7712(3) 0.7785(3) 0.0416(10) Uani 1 1 d . . .
H16 H 1.1377 0.7915 0.7362 0.050 Uiso 1 1 calc R . .
C17 C 1.1756(3) 0.6651(3) 0.8425(2) 0.0393(10) Uani 1 1 d . . .
H17 H 1.1507 0.6119 0.8446 0.047 Uiso 1 1 calc R . .
C18 C 0.6091(4) 0.5157(3) 0.8717(3) 0.0451(11) Uani 1 1 d . . .
H18 H 0.5486 0.4936 0.8807 0.054 Uiso 1 1 calc R . .
C19 C 1.0521(4) 0.6484(3) 0.5074(3) 0.0455(11) Uani 1 1 d . . .
H19 H 1.0614 0.6183 0.4728 0.055 Uiso 1 1 calc R . .
C20 C 0.9854(3) 0.5712(2) 0.8776(2) 0.0296(8) Uani 1 1 d . . .
C21 C 1.0607(3) 0.6029(3) 0.9484(2) 0.0356(9) Uani 1 1 d . . .
H21 H 1.0700 0.6523 0.9698 0.043 Uiso 1 1 calc R . .
C22 C 1.1216(4) 0.5631(3) 0.9875(2) 0.0417(10) Uani 1 1 d . . .
H22 H 1.1726 0.5857 1.0352 0.050 Uiso 1 1 calc R . .
C23 C 1.0039(4) 0.8092(3) 0.9836(3) 0.0503(12) Uani 1 1 d . . .
H23 H 1.0066 0.8192 1.0315 0.060 Uiso 1 1 calc R . .
C24 C 1.0382(4) 0.8554(3) 0.8810(3) 0.0514(12) Uani 1 1 d . . .
H24 H 1.0642 0.8968 0.8586 0.062 Uiso 1 1 calc R . .
C25 C 1.2969(4) 0.7924(3) 0.9008(3) 0.0553(14) Uani 1 1 d . . .
H25 H 1.3539 0.8258 0.9417 0.066 Uiso 1 1 calc R . .
C26 C 0.6487(4) 0.5946(3) 0.8736(3) 0.0487(12) Uani 1 1 d . . .
H26 H 0.6144 0.6264 0.8832 0.058 Uiso 1 1 calc R . .
C27 C 0.4881(5) 1.0076(3) 0.0879(3) 0.0530(13) Uani 1 1 d . . .
H27 H 0.5334 1.0205 0.0632 0.064 Uiso 1 1 calc R . .
C28 C 0.7907(3) 0.5819(2) 0.8480(2) 0.0311(8) Uani 1 1 d . . .
C29 C 1.1191(5) 0.4179(3) 0.6968(3) 0.0560(14) Uani 1 1 d . . .
H29 H 1.1412 0.3754 0.6955 0.067 Uiso 1 1 calc R . .
C30 C 1.1879(4) 0.4913(3) 0.7096(3) 0.0525(13) Uani 1 1 d . . .
H30 H 1.2571 0.4995 0.7161 0.063 Uiso 1 1 calc R . .
C31 C 1.0542(3) 0.5426(2) 0.7022(2) 0.0334(8) Uani 1 1 d . . .
C32 C 0.6915(5) 0.8857(3) 0.0929(3) 0.0528(13) Uani 1 1 d . . .
H32 H 0.7509 0.9261 0.0950 0.063 Uiso 1 1 calc R . .
C33 C 0.5489(5) 0.7726(3) 0.0276(3) 0.0531(13) Uani 1 1 d . . .
H33 H 0.5087 0.7352 -0.0153 0.064 Uiso 1 1 calc R . .
C34 C 1.0287(3) 0.7618(3) 0.5441(3) 0.0411(10) Uani 1 1 d . . .
H34 H 1.0226 0.8102 0.5353 0.049 Uiso 1 1 calc R . .
C35 C 0.6586(4) 0.4702(3) 0.8567(2) 0.0417(10) Uani 1 1 d . . .
H35 H 0.6312 0.4163 0.8543 0.050 Uiso 1 1 calc R . .
C36 C 0.9852(4) 0.4676(3) 0.6877(2) 0.0372(9) Uani 1 1 d . . .
H36 H 0.9152 0.4589 0.6789 0.045 Uiso 1 1 calc R . .
C37 C 1.0406(4) 0.8694(3) 0.9500(3) 0.0591(15) Uani 1 1 d . . .
H37 H 1.0675 0.9206 0.9748 0.071 Uiso 1 1 calc R . .
C38 C 1.0329(3) 0.6637(2) 0.6224(2) 0.0312(8) Uani 1 1 d . . .
C39 C 0.3862(5) 0.9993(4) 0.0520(3) 0.0639(17) Uani 1 1 d . . .
H39 H 0.3611 1.0065 0.0024 0.077 Uiso 1 1 calc R . .
C40 C 0.9598(3) 0.7186(2) 0.8767(2) 0.0344(9) Uani 1 1 d . . .
C41 C 1.0473(3) 0.6215(3) 0.5716(2) 0.0370(9) Uani 1 1 d . . .
H41 H 1.0542 0.5732 0.5802 0.044 Uiso 1 1 calc R . .
C42 C 0.7385(3) 0.6271(3) 0.8613(3) 0.0400(10) Uani 1 1 d . . .
H42 H 0.7642 0.6808 0.8622 0.048 Uiso 1 1 calc R . .
C43 C 1.0231(3) 0.7347(2) 0.6073(2) 0.0347(9) Uani 1 1 d . . .
H43 H 1.0123 0.7648 0.6410 0.042 Uiso 1 1 calc R . .
C44 C 1.0341(4) 0.4577(3) 0.8877(2) 0.0385(9) Uani 1 1 d . . .
H44 H 1.0245 0.4079 0.8668 0.046 Uiso 1 1 calc R . .
C45 C 0.7221(3) 0.9925(2) 0.4902(2) 0.0351(9) Uani 1 1 d . . .
H45A H 0.7159 1.0382 0.5122 0.042 Uiso 1 1 calc R . .
H45B H 0.7842 0.9845 0.5248 0.042 Uiso 1 1 calc R . .
C46 C 0.6285(3) 0.9235(3) 0.4786(2) 0.0349(9) Uani 1 1 d . . .
H46A H 0.6332 0.9068 0.5261 0.042 Uiso 1 1 calc R . .
H46B H 0.5659 0.9373 0.4582 0.042 Uiso 1 1 calc R . .
C47 C 0.7027(3) 0.8261(2) 0.4630(2) 0.0326(8) Uani 1 1 d . . .
H47A H 0.6702 0.7749 0.4733 0.039 Uiso 1 1 calc R . .
H47B H 0.7518 0.8590 0.5104 0.039 Uiso 1 1 calc R . .
C48 C 0.7619(3) 0.8182(2) 0.4170(2) 0.0312(8) Uani 1 1 d . . .
H48A H 0.8273 0.8126 0.4489 0.037 Uiso 1 1 calc R . .
H48B H 0.7211 0.7711 0.3801 0.037 Uiso 1 1 calc R . .
C49 C 0.8408(3) 1.0244(2) 0.4255(2) 0.0327(8) Uani 1 1 d . . .
H49A H 0.8887 1.0650 0.4680 0.039 Uiso 1 1 calc R . .
H49B H 0.8470 1.0432 0.3809 0.039 Uiso 1 1 calc R . .
C50 C 0.8688(3) 0.9529(2) 0.4345(2) 0.0319(8) Uani 1 1 d . . .
H50A H 0.8791 0.9415 0.4845 0.038 Uiso 1 1 calc R . .
H50B H 0.9343 0.9618 0.4284 0.038 Uiso 1 1 calc R . .
C51 C 0.8201(3) 0.8657(2) 0.3216(2) 0.0327(8) Uani 1 1 d . . .
H51A H 0.8465 0.9135 0.3035 0.039 Uiso 1 1 calc R . .
H51B H 0.7588 0.8310 0.2801 0.039 Uiso 1 1 calc R . .
C52 C 0.9025(3) 0.8284(3) 0.3423(3) 0.0412(10) Uani 1 1 d . . .
H52A H 0.8779 0.7819 0.3628 0.049 Uiso 1 1 calc R . .
H52B H 0.9079 0.8113 0.2969 0.049 Uiso 1 1 calc R . .
C53 C 0.5684(3) 0.7212(2) 0.2540(2) 0.0280(8) Uani 1 1 d . . .
C54 C 0.6135(3) 0.6855(2) 0.2199(2) 0.0328(8) Uani 1 1 d . . .
H54 H 0.6291 0.7054 0.1805 0.039 Uiso 1 1 calc R . .
C55 C 0.6362(3) 0.6209(3) 0.2428(3) 0.0376(9) Uani 1 1 d . . .
H55 H 0.6680 0.5978 0.2193 0.045 Uiso 1 1 calc R . .
C56 C 0.6129(4) 0.5902(3) 0.2992(3) 0.0404(10) Uani 1 1 d . . .
H56 H 0.6275 0.5458 0.3141 0.048 Uiso 1 1 calc R . .
C57 C 0.5681(3) 0.6250(2) 0.3337(2) 0.0342(9) Uani 1 1 d . . .
H57 H 0.5522 0.6045 0.3728 0.041 Uiso 1 1 calc R . .
C58 C 0.5464(3) 0.6896(2) 0.3116(2) 0.0296(8) Uani 1 1 d . . .
H58 H 0.5160 0.7130 0.3360 0.036 Uiso 1 1 calc R . .
C59 C 0.5784(3) 0.8219(2) 0.1511(2) 0.0335(9) Uani 1 1 d . . .
C60 C 0.6634(4) 0.8815(3) 0.1520(3) 0.0393(10) Uani 1 1 d . . .
H60 H 0.7029 0.9202 0.1940 0.047 Uiso 1 1 calc R . .
C61 C 0.9634(4) 0.7346(3) 0.9469(2) 0.0392(10) Uani 1 1 d . . .
H61 H 0.9377 0.6936 0.9698 0.047 Uiso 1 1 calc R . .
C62 C 0.6321(5) 0.8300(4) 0.0299(3) 0.0608(15) Uani 1 1 d . . .
H62 H 0.6506 0.8329 -0.0111 0.073 Uiso 1 1 calc R . .
C63 C 1.1086(4) 0.4904(3) 0.9576(3) 0.0423(10) Uani 1 1 d . . .
H63 H 1.1503 0.4632 0.9848 0.051 Uiso 1 1 calc R . .
C64 C 0.5205(4) 0.7671(3) 0.0876(2) 0.0415(10) Uani 1 1 d . . .
H64 H 0.4616 0.7260 0.0851 0.050 Uiso 1 1 calc R . .
C65 C 0.4033(3) 0.7766(2) 0.1874(2) 0.0305(8) Uani 1 1 d . . .
C66 C 0.3423(3) 0.7246(3) 0.2162(2) 0.0371(9) Uani 1 1 d . . .
H66 H 0.3742 0.7043 0.2580 0.045 Uiso 1 1 calc R . .
C67 C 0.2353(4) 0.7020(3) 0.1844(3) 0.0435(10) Uani 1 1 d . . .
H67 H 0.1950 0.6674 0.2052 0.052 Uiso 1 1 calc R . .
C68 C 0.1875(4) 0.7297(3) 0.1226(3) 0.0466(11) Uani 1 1 d . . .
H68 H 0.1145 0.7143 0.1011 0.056 Uiso 1 1 calc R . .
C69 C 0.2462(4) 0.7797(3) 0.0925(3) 0.0453(11) Uani 1 1 d . . .
H69 H 0.2137 0.7984 0.0498 0.054 Uiso 1 1 calc R . .
C70 C 0.3537(3) 0.8030(3) 0.1246(2) 0.0371(9) Uani 1 1 d . . .
H70 H 0.3934 0.8374 0.1034 0.044 Uiso 1 1 calc R . .
C71 C 0.4601(3) 0.9791(2) 0.1982(2) 0.0334(9) Uani 1 1 d . . .
C72 C 0.5247(4) 0.9968(2) 0.1610(2) 0.0379(9) Uani 1 1 d . . .
H72 H 0.5949 1.0018 0.1854 0.045 Uiso 1 1 calc R . .
C73 C 1.2583(4) 0.7146(3) 0.9023(3) 0.0515(12) Uani 1 1 d . . .
H73 H 1.2889 0.6948 0.9448 0.062 Uiso 1 1 calc R . .
C74 C 1.2511(4) 0.8206(3) 0.8388(3) 0.0503(12) Uani 1 1 d . . .
H74 H 1.2763 0.8738 0.8373 0.060 Uiso 1 1 calc R . .
C75 C 0.3212(5) 0.9807(4) 0.0874(3) 0.0616(16) Uani 1 1 d . . .
H75 H 0.2506 0.9741 0.0618 0.074 Uiso 1 1 calc R . .
C76 C 0.3564(4) 0.9711(3) 0.1602(3) 0.0452(11) Uani 1 1 d . . .
H76 H 0.3103 0.9592 0.1843 0.054 Uiso 1 1 calc R . .
C77 C 0.3983(3) 0.9329(2) 0.3161(2) 0.0326(8) Uani 1 1 d . . .
C78 C 0.3714(3) 0.8611(2) 0.3351(2) 0.0338(9) Uani 1 1 d . . .
H78 H 0.4130 0.8308 0.3375 0.041 Uiso 1 1 calc R . .
C79 C 0.2839(3) 0.8319(3) 0.3509(3) 0.0440(11) Uani 1 1 d . . .
H79 H 0.2662 0.7822 0.3638 0.053 Uiso 1 1 calc R . .
C80 C 0.2232(4) 0.8762(3) 0.3477(3) 0.0487(12) Uani 1 1 d . . .
H80 H 0.1635 0.8566 0.3581 0.058 Uiso 1 1 calc R . .
C81 C 0.2497(4) 0.9486(3) 0.3295(3) 0.0474(12) Uani 1 1 d . . .
H81 H 0.2081 0.9787 0.3276 0.057 Uiso 1 1 calc R . .
C82 C 0.3374(3) 0.9779(3) 0.3137(3) 0.0401(10) Uani 1 1 d . . .
H82 H 0.3555 1.0279 0.3015 0.048 Uiso 1 1 calc R . .
C83 C 0.5699(3) 1.0680(2) 0.3393(2) 0.0318(8) Uani 1 1 d . . .
C84 C 0.5621(4) 1.0905(3) 0.4036(2) 0.0378(9) Uani 1 1 d . . .
H84 H 0.5197 1.0540 0.4217 0.045 Uiso 1 1 calc R . .
C85 C 0.6144(4) 1.1648(3) 0.4421(3) 0.0490(12) Uani 1 1 d . . .
H85 H 0.6065 1.1791 0.4852 0.059 Uiso 1 1 calc R . .
C86 C 0.6785(4) 1.2180(3) 0.4168(3) 0.0528(13) Uani 1 1 d . . .
H86 H 0.7150 1.2688 0.4431 0.063 Uiso 1 1 calc R . .
C87 C 0.6893(4) 1.1972(3) 0.3534(3) 0.0458(11) Uani 1 1 d . . .
H87 H 0.7333 1.2337 0.3364 0.055 Uiso 1 1 calc R . .
C88 C 0.6357(3) 1.1231(2) 0.3149(3) 0.0378(9) Uani 1 1 d . . .
H88 H 0.6434 1.1092 0.2715 0.045 Uiso 1 1 calc R . .
C1S C 0.4515(10) 0.7163(8) 0.8073(8) 0.0701(14) Uani 0.50 1 d PD . .
H1S1 H 0.4998 0.7192 0.8573 0.105 Uiso 0.50 1 calc PR . .
H1S2 H 0.4083 0.6627 0.7864 0.105 Uiso 0.50 1 calc PR . .
H1S3 H 0.4079 0.7460 0.8080 0.105 Uiso 0.50 1 calc PR . .
C2S C 0.5079(8) 0.7470(8) 0.7637(7) 0.0701(14) Uani 0.50 1 d PD . .
H2S1 H 0.4935 0.7925 0.7447 0.084 Uiso 0.50 1 calc PR . .
H2S2 H 0.4933 0.7082 0.7224 0.084 Uiso 0.50 1 calc PR . .
C3S C 0.6725(9) 0.8289(7) 0.8309(8) 0.0701(14) Uani 0.50 1 d PD . .
H3S1 H 0.6408 0.8622 0.8463 0.084 Uiso 0.50 1 calc PR . .
H3S2 H 0.6727 0.8411 0.7829 0.084 Uiso 0.50 1 calc PR . .
C4S C 0.7766(9) 0.8570(8) 0.8795(8) 0.0701(14) Uani 0.50 1 d PD . .
H4S1 H 0.7813 0.8637 0.9299 0.105 Uiso 0.50 1 calc PR . .
H4S2 H 0.8115 0.9065 0.8686 0.105 Uiso 0.50 1 calc PR . .
H4S3 H 0.8096 0.8205 0.8741 0.105 Uiso 0.50 1 calc PR . .
C5S C 0.7990(10) 0.6971(7) 0.0682(9) 0.080(4) Uani 0.50 1 d P B 1
H5S1 H 0.7730 0.7216 0.0260 0.121 Uiso 0.50 1 calc PR B 1
H5S2 H 0.7411 0.6580 0.0734 0.121 Uiso 0.50 1 calc PR B 1
H5S3 H 0.8452 0.6730 0.0608 0.121 Uiso 0.50 1 calc PR B 1
C6S C 0.8585(13) 0.7581(7) 0.1382(6) 0.071(4) Uani 0.50 1 d P B 1
H6S1 H 0.8095 0.7720 0.1540 0.086 Uiso 0.50 1 calc PR B 1
H6S2 H 0.9007 0.7374 0.1781 0.086 Uiso 0.50 1 calc PR B 1
C7S C 0.9787(10) 0.8876(7) 0.1776(6) 0.061(3) Uani 0.50 1 d P B 1
H7S1 H 1.0289 0.8748 0.2195 0.073 Uiso 0.50 1 calc PR B 1
H7S2 H 0.9314 0.9020 0.1950 0.073 Uiso 0.50 1 calc PR B 1
C8S C 1.0352(10) 0.9546(7) 0.1511(7) 0.065(3) Uani 0.50 1 d P B 1
H8S1 H 1.0985 0.9486 0.1514 0.097 Uiso 0.50 1 calc PR B 1
H8S2 H 1.0528 1.0020 0.1834 0.097 Uiso 0.50 1 calc PR B 1
H8S3 H 0.9914 0.9568 0.1012 0.097 Uiso 0.50 1 calc PR B 1
B1 B 0.5288(4) 0.3009(3) 0.5090(3) 0.0395(11) Uani 1 1 d . . .
B2 B 1.0430(5) 1.0744(3) 0.3301(3) 0.0508(14) Uani 1 1 d D . .
H1 H 0.841(4) 0.517(3) 0.715(3) 0.047(14) Uiso 1 1 d . . .
H2D H 0.673(4) 0.956(3) 0.274(3) 0.046(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
H1 Ru1 N3 90.4(18) . . ?
H1 Ru1 N2 166.8(18) . . ?
N3 Ru1 N2 77.80(13) . . ?
H1 Ru1 P2 79.1(18) . . ?
N3 Ru1 P2 90.10(9) . . ?
N2 Ru1 P2 106.35(9) . . ?
H1 Ru1 N1 93.3(19) . . ?
N3 Ru1 N1 77.59(13) . . ?
N2 Ru1 N1 78.62(13) . . ?
P2 Ru1 N1 165.59(9) . . ?
H1 Ru1 P1 88.8(18) . . ?
N3 Ru1 P1 175.78(10) . . ?
N2 Ru1 P1 102.50(9) . . ?
P2 Ru1 P1 93.83(4) . . ?
N1 Ru1 P1 98.31(9) . . ?
H2D Ru2 N6 92.9(19) . . ?
H2D Ru2 N5 167.1(19) . . ?
N6 Ru2 N5 77.77(12) . . ?
H2D Ru2 P4 84.0(19) . . ?
N6 Ru2 P4 90.34(9) . . ?
N5 Ru2 P4 104.75(9) . . ?
H2D Ru2 N4 91.2(19) . . ?
N6 Ru2 N4 77.29(12) . . ?
N5 Ru2 N4 78.18(12) . . ?
P4 Ru2 N4 166.49(9) . . ?
H2D Ru2 P3 83.2(19) . . ?
N6 Ru2 P3 174.05(10) . . ?
N5 Ru2 P3 105.31(9) . . ?
P4 Ru2 P3 93.74(4) . . ?
N4 Ru2 P3 98.21(9) . . ?
C31 P1 C38 99.31(19) . . ?
C31 P1 C10 98.8(2) . . ?
C38 P1 C10 100.55(18) . . ?
C31 P1 Ru1 118.43(15) . . ?
C38 P1 Ru1 114.61(13) . . ?
C10 P1 Ru1 121.36(13) . . ?
C40 P2 C20 103.09(19) . . ?
C40 P2 C28 99.9(2) . . ?
C20 P2 C28 98.95(18) . . ?
C40 P2 Ru1 120.73(15) . . ?
C20 P2 Ru1 120.33(13) . . ?
C28 P2 Ru1 109.93(13) . . ?
C59 P3 C53 99.26(18) . . ?
C59 P3 C65 99.39(19) . . ?
C53 P3 C65 100.01(18) . . ?
C59 P3 Ru2 118.37(15) . . ?
C53 P3 Ru2 114.01(13) . . ?
C65 P3 Ru2 121.95(13) . . ?
C71 P4 C83 99.57(18) . . ?
C71 P4 C77 102.37(19) . . ?
C83 P4 C77 100.62(19) . . ?
C71 P4 Ru2 119.23(14) . . ?
C83 P4 Ru2 109.86(13) . . ?
C77 P4 Ru2 121.60(14) . . ?
C3S O1S C2S 121.6(10) . . ?
C6S O2S C7S 118.6(8) . . ?
C1 N1 C7 110.4(3) . . ?
C1 N1 C6 108.5(3) . . ?
C7 N1 C6 110.0(3) . . ?
C1 N1 Ru1 106.0(2) . . ?
C7 N1 Ru1 112.3(2) . . ?
C6 N1 Ru1 109.5(2) . . ?
C3 N2 C2 111.3(3) . . ?
C3 N2 Ru1 105.8(2) . . ?
C2 N2 Ru1 111.8(2) . . ?
C5 N3 C4 112.2(3) . . ?
C5 N3 Ru1 107.6(3) . . ?
C4 N3 Ru1 114.0(2) . . ?
C48 N4 C51 109.7(3) . . ?
C48 N4 C50 109.0(3) . . ?
C51 N4 C50 109.9(3) . . ?
C48 N4 Ru2 106.2(2) . . ?
C51 N4 Ru2 112.3(2) . . ?
C50 N4 Ru2 109.7(2) . . ?
C46 N5 C47 111.2(3) . . ?
C46 N5 Ru2 105.0(2) . . ?
C47 N5 Ru2 112.2(2) . . ?
C49 N6 C45 113.4(3) . . ?
C49 N6 Ru2 107.3(2) . . ?
C45 N6 Ru2 113.6(2) . . ?
N1 C1 C2 112.6(3) . . ?
N2 C2 C1 113.9(3) . . ?
N2 C3 C4 110.2(4) . . ?
N3 C4 C3 111.1(3) . . ?
N3 C5 C6 109.5(3) . . ?
C5 C6 N1 111.5(3) . . ?
N1 C7 C8 119.0(4) . . ?
O1 C8 C7 116.3(4) . . ?
C34 C9 C19 120.1(4) . . ?
C16 C10 C17 117.6(4) . . ?
C16 C10 P1 123.0(3) . . ?
C17 C10 P1 119.2(3) . . ?
C30 C11 C31 121.2(5) . . ?
C44 C12 C20 121.8(4) . . ?
C24 C13 C40 120.5(5) . . ?
C35 C14 C28 120.6(4) . . ?
C36 C15 C29 120.0(5) . . ?
C10 C16 C74 121.3(5) . . ?
C73 C17 C10 120.7(5) . . ?
C35 C18 C26 119.3(4) . . ?
C9 C19 C41 119.7(5) . . ?
C12 C20 C21 117.6(4) . . ?
C12 C20 P2 119.6(3) . . ?
C21 C20 P2 122.8(3) . . ?
C22 C21 C20 120.9(4) . . ?
C21 C22 C63 120.5(4) . . ?
C61 C23 C37 119.7(5) . . ?
C37 C24 C13 119.9(5) . . ?
C74 C25 C73 118.9(5) . . ?
C18 C26 C42 120.3(5) . . ?
C39 C27 C72 119.7(5) . . ?
C42 C28 C14 118.1(4) . . ?
C42 C28 P2 121.8(3) . . ?
C14 C28 P2 119.7(3) . . ?
C30 C29 C15 120.0(5) . . ?
C29 C30 C11 120.0(5) . . ?
C36 C31 C11 117.9(4) . . ?
C36 C31 P1 121.4(3) . . ?
C11 C31 P1 120.7(3) . . ?
C60 C32 C62 119.7(5) . . ?
C62 C33 C64 121.0(5) . . ?
C9 C34 C43 120.1(4) . . ?
C18 C35 C14 120.8(5) . . ?
C15 C36 C31 120.9(5) . . ?
C24 C37 C23 120.5(5) . . ?
C41 C38 C43 117.3(4) . . ?
C41 C38 P1 122.8(3) . . ?
C43 C38 P1 119.5(3) . . ?
C75 C39 C27 120.1(5) . . ?
C61 C40 C13 118.3(4) . . ?
C61 C40 P2 123.8(4) . . ?
C13 C40 P2 117.8(3) . . ?
C38 C41 C19 121.4(4) . . ?
C28 C42 C26 120.9(5) . . ?
C34 C43 C38 121.4(4) . . ?
C12 C44 C63 119.7(4) . . ?
N6 C45 C46 111.4(3) . . ?
N5 C46 C45 110.5(3) . . ?
N5 C47 C48 113.8(3) . . ?
N4 C48 C47 112.8(3) . . ?
N6 C49 C50 109.4(3) . . ?
C49 C50 N4 110.9(3) . . ?
N4 C51 C52 118.4(4) . . ?
O2 C52 C51 117.4(4) . . ?
C54 C53 C58 117.6(4) . . ?
C54 C53 P3 123.8(3) . . ?
C58 C53 P3 118.4(3) . . ?
C53 C54 C55 121.0(4) . . ?
C56 C55 C54 120.5(4) . . ?
C55 C56 C57 119.3(4) . . ?
C56 C57 C58 120.3(4) . . ?
C57 C58 C53 121.4(4) . . ?
C60 C59 C64 117.8(4) . . ?
C60 C59 P3 121.0(3) . . ?
C64 C59 P3 121.1(3) . . ?
C32 C60 C59 121.3(5) . . ?
C23 C61 C40 121.1(5) . . ?
C33 C62 C32 119.9(5) . . ?
C22 C63 C44 119.5(4) . . ?
C59 C64 C33 120.3(5) . . ?
C70 C65 C66 117.9(4) . . ?
C70 C65 P3 120.7(3) . . ?
C66 C65 P3 121.4(3) . . ?
C67 C66 C65 120.9(4) . . ?
C68 C67 C66 120.3(5) . . ?
C69 C68 C67 119.7(4) . . ?
C68 C69 C70 120.2(5) . . ?
C65 C70 C69 121.1(4) . . ?
C72 C71 C76 118.1(4) . . ?
C72 C71 P4 118.5(3) . . ?
C76 C71 P4 123.4(4) . . ?
C71 C72 C27 121.0(5) . . ?
C25 C73 C17 121.1(5) . . ?
C25 C74 C16 120.5(5) . . ?
C39 C75 C76 121.1(5) . . ?
C75 C76 C71 120.1(5) . . ?
C78 C77 C82 119.2(4) . . ?
C78 C77 P4 118.4(3) . . ?
C82 C77 P4 122.4(3) . . ?
C77 C78 C79 121.2(4) . . ?
C80 C79 C78 119.5(5) . . ?
C81 C80 C79 120.1(4) . . ?
C80 C81 C82 120.5(4) . . ?
C81 C82 C77 119.6(5) . . ?
C84 C83 C88 117.6(4) . . ?
C84 C83 P4 121.8(3) . . ?
C88 C83 P4 119.9(3) . . ?
C83 C84 C85 122.0(5) . . ?
C86 C85 C84 119.3(5) . . ?
C87 C86 C85 120.3(5) . . ?
C86 C87 C88 119.9(5) . . ?
C87 C88 C83 120.9(4) . . ?
C1S C2S O1S 100.0(10) . . ?
O1S C3S C4S 128.6(12) . . ?
O2S C6S C5S 108.5(10) . . ?
O2S C7S C8S 112.5(9) . . ?
F14 B1 F13 110.5(4) . . ?
F14 B1 F12 108.6(4) . . ?
F13 B1 F12 109.6(4) . . ?
F14 B1 F11 110.0(4) . . ?
F13 B1 F11 109.6(4) . . ?
F12 B1 F11 108.5(4) . . ?
F22B B2 F23A 51.3(8) . . ?
F22B B2 F24B 129.6(9) . . ?
F23A B2 F24B 112.3(8) . . ?
F22B B2 F24A 157.3(10) . . ?
F23A B2 F24A 115.1(8) . . ?
F24B B2 F24A 31.9(5) . . ?
F22B B2 F21 103.9(7) . . ?
F23A B2 F21 119.0(6) . . ?
F24B B2 F21 121.8(7) . . ?
F24A B2 F21 98.7(7) . . ?
F22B B2 F22A 67.9(8) . . ?
F23A B2 F22A 109.0(6) . . ?
F24B B2 F22A 78.9(7) . . ?
F24A B2 F22A 107.1(6) . . ?
F21 B2 F22A 106.9(5) . . ?
F22B B2 F23B 91.5(10) . . ?
F23A B2 F23B 42.0(6) . . ?
F24B B2 F23B 97.8(8) . . ?
F24A B2 F23B 82.0(7) . . ?
F21 B2 F23B 102.2(6) . . ?
F22A B2 F23B 147.5(8) . . ?
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 H1 1.66(5) . ?
Ru1 N3 2.164(3) . ?
Ru1 N2 2.235(3) . ?
Ru1 P2 2.2622(10) . ?
Ru1 N1 2.288(3) . ?
Ru1 P1 2.3014(10) . ?
Ru2 H2D 1.56(5) . ?
Ru2 N6 2.168(3) . ?
Ru2 N5 2.244(3) . ?
Ru2 P4 2.2579(10) . ?
Ru2 N4 2.294(3) . ?
Ru2 P3 2.3018(10) . ?
P1 C31 1.853(4) . ?
P1 C38 1.863(4) . ?
P1 C10 1.864(4) . ?
P2 C40 1.840(4) . ?
P2 C20 1.849(4) . ?
P2 C28 1.852(4) . ?
P3 C59 1.855(4) . ?
P3 C53 1.862(4) . ?
P3 C65 1.867(4) . ?
P4 C71 1.848(4) . ?
P4 C83 1.849(4) . ?
P4 C77 1.850(4) . ?
F11 B1 1.396(6) . ?
F12 B1 1.392(6) . ?
F13 B1 1.389(6) . ?
F14 B1 1.378(6) . ?
F21 B2 1.374(7) . ?
F22A B2 1.476(8) . ?
F23A B2 1.318(8) . ?
F24A B2 1.364(10) . ?
F22B B2 1.283(9) . ?
F23B B2 1.515(11) . ?
F24B B2 1.328(10) . ?
O1 C8 1.404(6) . ?
O2 C52 1.408(6) . ?
O1S C3S 1.156(12) . ?
O1S C2S 1.465(12) . ?
O2S C6S 1.394(15) . ?
O2S C7S 1.403(13) . ?
N1 C1 1.492(5) . ?
N1 C7 1.493(6) . ?
N1 C6 1.511(5) . ?
N2 C3 1.484(6) . ?
N2 C2 1.507(5) . ?
N3 C5 1.486(6) . ?
N3 C4 1.500(5) . ?
N4 C48 1.492(5) . ?
N4 C51 1.496(5) . ?
N4 C50 1.513(5) . ?
N5 C46 1.487(5) . ?
N5 C47 1.504(5) . ?
N6 C49 1.481(5) . ?
N6 C45 1.497(5) . ?
C1 C2 1.521(6) . ?
C3 C4 1.520(6) . ?
C5 C6 1.502(6) . ?
C7 C8 1.529(6) . ?
C9 C34 1.365(7) . ?
C9 C19 1.384(7) . ?
C10 C16 1.394(6) . ?
C10 C17 1.407(6) . ?
C11 C30 1.382(7) . ?
C11 C31 1.402(6) . ?
C12 C44 1.389(6) . ?
C12 C20 1.395(6) . ?
C13 C24 1.396(6) . ?
C13 C40 1.403(6) . ?
C14 C35 1.394(6) . ?
C14 C28 1.409(6) . ?
C15 C36 1.381(6) . ?
C15 C29 1.392(8) . ?
C16 C74 1.398(7) . ?
C17 C73 1.390(7) . ?
C18 C35 1.374(7) . ?
C18 C26 1.395(8) . ?
C19 C41 1.404(6) . ?
C20 C21 1.405(6) . ?
C21 C22 1.385(6) . ?
C22 C63 1.388(7) . ?
C23 C61 1.387(7) . ?
C23 C37 1.390(9) . ?
C24 C37 1.376(8) . ?
C25 C74 1.383(8) . ?
C25 C73 1.387(8) . ?
C26 C42 1.397(7) . ?
C27 C39 1.375(9) . ?
C27 C72 1.400(6) . ?
C28 C42 1.390(6) . ?
C29 C30 1.377(9) . ?
C31 C36 1.396(6) . ?
C32 C60 1.382(7) . ?
C32 C62 1.402(9) . ?
C33 C62 1.343(9) . ?
C33 C64 1.401(7) . ?
C34 C43 1.391(6) . ?
C38 C41 1.380(6) . ?
C38 C43 1.405(6) . ?
C39 C75 1.363(10) . ?
C40 C61 1.397(6) . ?
C44 C63 1.392(7) . ?
C45 C46 1.506(6) . ?
C47 C48 1.516(6) . ?
C49 C50 1.512(6) . ?
C51 C52 1.530(6) . ?
C53 C54 1.393(6) . ?
C53 C58 1.401(5) . ?
C54 C55 1.394(6) . ?
C55 C56 1.382(7) . ?
C56 C57 1.384(6) . ?
C57 C58 1.385(6) . ?
C59 C60 1.392(7) . ?
C59 C64 1.399(6) . ?
C65 C70 1.393(6) . ?
C65 C66 1.399(6) . ?
C66 C67 1.393(6) . ?
C67 C68 1.384(7) . ?
C68 C69 1.378(8) . ?
C69 C70 1.398(6) . ?
C71 C72 1.385(6) . ?
C71 C76 1.405(6) . ?
C75 C76 1.388(7) . ?
C77 C78 1.379(6) . ?
C77 C82 1.405(6) . ?
C78 C79 1.398(6) . ?
C79 C80 1.389(7) . ?
C80 C81 1.381(8) . ?
C81 C82 1.401(7) . ?
C83 C84 1.391(6) . ?
C83 C88 1.413(6) . ?
C84 C85 1.390(7) . ?
C85 C86 1.390(8) . ?
C86 C87 1.389(8) . ?
C87 C88 1.389(6) . ?
C1S C2S 1.431(14) . ?
C3S C4S 1.406(13) . ?
C5S C6S 1.545(17) . ?
C7S C8S 1.500(17) . ?
