#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015751.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_7015751
loop_
_publ_author_name
'Naeem, Saira'
'Thompson, Amber L.'
'White, Andrew J. P.'
'Delaude, Lionel'
'Wilton-Ely, James D E T'
_publ_section_title
;
 Dithiocarboxylate complexes of ruthenium(II) and osmium(II).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3737
_journal_page_last               3747
_journal_paper_doi               10.1039/c1dt10048c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C69 H65 N2 O P2 Ru S2, 2(C4 H10 O), F6 P'
_chemical_formula_sum            'C77 H85 F6 N2 O3 P3 Ru S2'
_chemical_formula_weight         1458.64
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-11-06
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 93.1372(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6709(2)
_cell_length_b                   15.6018(3)
_cell_length_c                   39.4957(8)
_cell_measurement_reflns_used    11254
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     7180.9(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            43748
_diffrn_reflns_theta_full        25.224
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         5.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_dark_green-orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0853
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     875
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001148
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.234 -0.367 0.228E-01 -0.186
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0764
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0501
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                5087
_reflns_number_total             13313
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.15
_oxford_diffrn_Wilson_scale      351.80
_oxford_refine_ls_r_factor_ref   0.0618
_oxford_refine_ls_scale          0.05920(9)
_oxford_reflns_number_all        8735
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 6001
_cod_data_source_file            c1dt10048c.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C77 H85 F6 N2 O3 P3 Ru1 S2'
_cod_database_code               7015751
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ru1 Ru 0.50010(5) 0.18759(4) 0.417696(15) 0.0223 1.0000 Uani . U . . . . .
S2 S 0.50475(16) 0.27573(12) 0.36562(5) 0.0265 1.0000 Uani . U . . . . .
C3 C 0.3606(6) 0.2642(4) 0.36211(17) 0.0243 1.0000 Uani . U . . . . .
S4 S 0.30585(15) 0.20685(12) 0.39284(5) 0.0269 1.0000 Uani . U . . . . .
C5 C 0.2883(6) 0.3006(5) 0.33399(17) 0.0260 1.0000 Uani . U . . . . .
N6 N 0.2035(5) 0.2600(4) 0.31526(15) 0.0292 1.0000 Uani . U . . . . .
C7 C 0.1647(6) 0.1701(5) 0.31972(19) 0.0303 1.0000 Uani . U . . . . .
C8 C 0.0480(6) 0.1674(5) 0.3340(2) 0.0385 1.0000 Uani . U . . . . .
C9 C 0.0105(7) 0.0754(5) 0.3392(2) 0.0523 1.0000 Uani . U . . . . .
C10 C 0.0125(8) 0.0241(6) 0.3065(3) 0.0631 1.0000 Uani . U . . . . .
C11 C 0.1316(8) 0.0288(5) 0.2915(2) 0.0531 1.0000 Uani . U . . . . .
C12 C 0.1663(7) 0.1215(5) 0.2859(2) 0.0413 1.0000 Uani . U . . . . .
C13 C 0.1554(7) 0.3170(5) 0.29225(19) 0.0397 1.0000 Uani . U . . . . .
C14 C 0.2111(6) 0.3917(5) 0.29590(19) 0.0350 1.0000 Uani . U . . . . .
N15 N 0.2941(5) 0.3821(4) 0.32200(15) 0.0317 1.0000 Uani . U . . . . .
C16 C 0.3711(6) 0.4517(5) 0.3351(2) 0.0361 1.0000 Uani . U . . . . .
C17 C 0.4656(7) 0.4689(6) 0.3101(2) 0.0491 1.0000 Uani . U . . . . .
C18 C 0.5448(8) 0.5395(6) 0.3240(2) 0.0616 1.0000 Uani . U . . . . .
C19 C 0.4794(9) 0.6204(6) 0.3322(2) 0.0595 1.0000 Uani . U . . . . .
C20 C 0.3852(8) 0.6020(5) 0.3562(2) 0.0504 1.0000 Uani . U . . . . .
C21 C 0.3045(7) 0.5323(5) 0.3421(2) 0.0435 1.0000 Uani . U . . . . .
P22 P 0.52114(16) 0.05955(12) 0.38543(5) 0.0251 1.0000 Uani . U . . . . .
C23 C 0.3987(6) -0.0144(4) 0.38154(18) 0.0239 1.0000 Uani . U . . . . .
C24 C 0.3020(6) -0.0060(5) 0.4002(2) 0.0335 1.0000 Uani . U . . . . .
C25 C 0.2131(7) -0.0646(5) 0.3971(2) 0.0399 1.0000 Uani . U . . . . .
C26 C 0.2199(7) -0.1312(5) 0.3738(2) 0.0465 1.0000 Uani . U . . . . .
C27 C 0.3141(7) -0.1423(5) 0.3554(2) 0.0413 1.0000 Uani . U . . . . .
C28 C 0.4043(7) -0.0849(5) 0.35954(19) 0.0324 1.0000 Uani . U . . . . .
C29 C 0.6297(6) -0.0173(4) 0.40183(19) 0.0274 1.0000 Uani . U . . . . .
C30 C 0.6117(7) -0.0567(5) 0.43220(19) 0.0329 1.0000 Uani . U . . . . .
C31 C 0.6868(7) -0.1184(5) 0.4454(2) 0.0411 1.0000 Uani . U . . . . .
C32 C 0.7821(8) -0.1411(6) 0.4284(2) 0.0525 1.0000 Uani . U . . . . .
C33 C 0.8009(8) -0.1023(7) 0.3986(2) 0.0641 1.0000 Uani . U . . . . .
C34 C 0.7260(7) -0.0402(6) 0.3851(2) 0.0488 1.0000 Uani . U . . . . .
C35 C 0.5563(6) 0.0816(5) 0.34175(18) 0.0281 1.0000 Uani . U . . . . .
C36 C 0.6632(7) 0.1164(5) 0.33498(19) 0.0329 1.0000 Uani . U . . . . .
C37 C 0.6906(7) 0.1357(5) 0.3022(2) 0.0382 1.0000 Uani . U . . . . .
C38 C 0.6113(8) 0.1240(5) 0.2758(2) 0.0484 1.0000 Uani . U . . . . .
C39 C 0.5035(8) 0.0926(6) 0.2822(2) 0.0478 1.0000 Uani . U . . . . .
C40 C 0.4765(7) 0.0711(5) 0.31462(19) 0.0344 1.0000 Uani . U . . . . .
P41 P 0.49718(15) 0.31430(13) 0.45288(5) 0.0253 1.0000 Uani . U . . . . .
C42 C 0.3657(6) 0.3793(4) 0.44683(18) 0.0262 1.0000 Uani . U . . . . .
C43 C 0.3656(7) 0.4645(5) 0.43787(19) 0.0342 1.0000 Uani . U . . . . .
C44 C 0.2632(7) 0.5082(5) 0.4328(2) 0.0397 1.0000 Uani . U . . . . .
C45 C 0.1583(7) 0.4674(5) 0.4361(2) 0.0405 1.0000 Uani . U . . . . .
C46 C 0.1585(7) 0.3821(5) 0.44568(19) 0.0359 1.0000 Uani . U . . . . .
C47 C 0.2596(6) 0.3378(5) 0.45111(19) 0.0324 1.0000 Uani . U . . . . .
C48 C 0.5047(6) 0.2936(4) 0.49888(18) 0.0296 1.0000 Uani . U . . . . .
C49 C 0.4344(7) 0.3346(5) 0.52119(19) 0.0352 1.0000 Uani . U . . . . .
C50 C 0.4483(7) 0.3203(6) 0.55578(19) 0.0455 1.0000 Uani . U . . . . .
C51 C 0.5319(7) 0.2654(5) 0.5688(2) 0.0435 1.0000 Uani . U . . . . .
C52 C 0.6016(7) 0.2245(5) 0.5468(2) 0.0397 1.0000 Uani . U . . . . .
C53 C 0.5890(7) 0.2383(5) 0.51209(19) 0.0357 1.0000 Uani . U . . . . .
C54 C 0.6118(6) 0.3945(4) 0.44946(18) 0.0262 1.0000 Uani . U . . . . .
C55 C 0.6322(6) 0.4296(4) 0.41755(19) 0.0301 1.0000 Uani . U . . . . .
C56 C 0.7174(6) 0.4902(5) 0.4143(2) 0.0332 1.0000 Uani . U . . . . .
C57 C 0.7853(7) 0.5153(5) 0.4423(2) 0.0399 1.0000 Uani . U . . . . .
C58 C 0.7648(7) 0.4821(5) 0.4730(2) 0.0405 1.0000 Uani . U . . . . .
C59 C 0.6809(6) 0.4207(5) 0.4770(2) 0.0351 1.0000 Uani . U . . . . .
C60 C 0.6803(6) 0.1831(5) 0.42653(17) 0.0242 1.0000 Uani . U . . . . .
C61 C 0.7380(6) 0.1359(4) 0.45015(18) 0.0243 1.0000 Uani . U . . . . .
C62 C 0.8634(5) 0.1281(4) 0.45769(14) 0.0264 1.0000 Uani D U . . . . .
C63 C 0.9026(5) 0.1068(5) 0.49025(16) 0.0388 1.0000 Uani D U . . . . .
C64 C 1.0180(5) 0.0997(6) 0.4995(2) 0.0512 1.0000 Uani D U . . . . .
C65 C 1.0986(7) 0.1141(5) 0.4758(2) 0.0558 1.0000 Uani D U . . . . .
C66 C 1.0621(6) 0.1332(6) 0.4427(2) 0.0591 1.0000 Uani D U . . . . .
C67 C 0.9457(5) 0.1404(6) 0.4343(2) 0.0490 1.0000 Uani D U . . . . .
C68 C 0.7395(6) 0.2372(5) 0.40446(18) 0.0259 1.0000 Uani . U . . . . .
C69 C 0.7799(6) 0.2838(5) 0.38400(19) 0.0301 1.0000 Uani . U . . . . .
C70 C 0.8334(6) 0.3415(5) 0.36134(19) 0.0321 1.0000 Uani . U . . . . .
C71 C 0.9346(7) 0.3845(5) 0.3718(2) 0.0486 1.0000 Uani . U . . . . .
C72 C 0.9837(9) 0.4427(7) 0.3507(3) 0.0697 1.0000 Uani . U . . . . .
C73 C 0.9354(9) 0.4597(6) 0.3194(3) 0.0701 1.0000 Uani . U . . . . .
C74 C 0.8379(9) 0.4181(7) 0.3084(3) 0.0690 1.0000 Uani . U . . . . .
C75 C 0.7883(8) 0.3599(6) 0.3293(2) 0.0519 1.0000 Uani . U . . . . .
C76 C 0.4654(6) 0.1225(5) 0.45472(18) 0.0247 1.0000 Uani . U . . . . .
O77 O 0.4373(5) 0.0832(3) 0.47756(13) 0.0391 1.0000 Uani . U . . . . .
P78 P 0.89711(19) 0.20774(15) 0.21444(5) 0.0413 1.0000 Uani . U . . . . .
F79 F 0.9078(5) 0.2311(4) 0.25387(12) 0.0661 1.0000 Uani . U . . . . .
F80 F 0.8870(5) 0.1824(5) 0.17551(12) 0.0865 1.0000 Uani . U . . . . .
F81 F 0.8899(6) 0.1090(3) 0.22482(15) 0.0825 1.0000 Uani . U . . . . .
F82 F 0.7618(4) 0.2111(4) 0.21390(14) 0.0697 1.0000 Uani . U . . . . .
F83 F 1.0328(4) 0.1994(5) 0.21494(14) 0.0917 1.0000 Uani . U . . . . .
F84 F 0.9049(6) 0.3039(4) 0.20413(18) 0.1056 1.0000 Uani . U . . . . .
O85 O 0.9728(5) 0.6726(4) 0.42743(17) 0.0618 1.0000 Uani . U . . . . .
C86 C 1.0592(9) 0.7014(7) 0.4511(2) 0.0719 1.0000 Uani D U . . . . .
C87 C 1.0330(10) 0.6770(7) 0.4854(2) 0.0807 1.0000 Uani D U . . . . .
C88 C 0.9854(8) 0.6948(6) 0.3935(2) 0.0668 1.0000 Uani D U . . . . .
C89 C 0.8853(9) 0.6686(7) 0.3722(2) 0.0859 1.0000 Uani D U . . . . .
O90 O 0.4319(11) 0.3512(9) 0.2200(4) 0.1764 1.0000 Uani . U . . . . .
C91 C 0.5187(15) 0.3192(13) 0.2363(5) 0.1743 1.0000 Uani D U . . . . .
C92 C 0.6193(13) 0.3738(12) 0.2399(5) 0.1627 1.0000 Uani D U . . . . .
C93 C 0.3241(14) 0.3036(13) 0.2096(5) 0.1763 1.0000 Uani D U . . . . .
C94 C 0.2356(14) 0.3673(12) 0.2013(5) 0.1676 1.0000 Uani D U . . . . .
H71 H 0.2188 0.1422 0.3361 0.0361 1.0000 Uiso R . . . . . .
H81 H 0.0511 0.1972 0.3557 0.0458 1.0000 Uiso R . . . . . .
H82 H -0.0070 0.1967 0.3187 0.0457 1.0000 Uiso R . . . . . .
H91 H 0.0618 0.0487 0.3561 0.0630 1.0000 Uiso R . . . . . .
H92 H -0.0665 0.0755 0.3472 0.0630 1.0000 Uiso R . . . . . .
H101 H -0.0041 -0.0354 0.3114 0.0758 1.0000 Uiso R . . . . . .
H102 H -0.0443 0.0461 0.2902 0.0758 1.0000 Uiso R . . . . . .
H112 H 0.1872 0.0021 0.3073 0.0640 1.0000 Uiso R . . . . . .
H111 H 0.1303 -0.0016 0.2699 0.0639 1.0000 Uiso R . . . . . .
H122 H 0.2431 0.1237 0.2773 0.0501 1.0000 Uiso R . . . . . .
H121 H 0.1129 0.1484 0.2693 0.0498 1.0000 Uiso R . . . . . .
H131 H 0.0950 0.3057 0.2766 0.0479 1.0000 Uiso R . . . . . .
H141 H 0.1972 0.4412 0.2830 0.0419 1.0000 Uiso R . . . . . .
H161 H 0.4073 0.4320 0.3565 0.0429 1.0000 Uiso R . . . . . .
H172 H 0.5100 0.4170 0.3072 0.0590 1.0000 Uiso R . . . . . .
H171 H 0.4300 0.4868 0.2885 0.0586 1.0000 Uiso R . . . . . .
H181 H 0.5865 0.5193 0.3445 0.0740 1.0000 Uiso R . . . . . .
H182 H 0.5994 0.5531 0.3072 0.0740 1.0000 Uiso R . . . . . .
H191 H 0.5335 0.6612 0.3425 0.0710 1.0000 Uiso R . . . . . .
H192 H 0.4452 0.6441 0.3111 0.0710 1.0000 Uiso R . . . . . .
H201 H 0.4195 0.5837 0.3781 0.0599 1.0000 Uiso R . . . . . .
H202 H 0.3402 0.6535 0.3595 0.0601 1.0000 Uiso R . . . . . .
H211 H 0.2487 0.5191 0.3588 0.0519 1.0000 Uiso R . . . . . .
H212 H 0.2660 0.5528 0.3215 0.0519 1.0000 Uiso R . . . . . .
H241 H 0.2972 0.0392 0.4153 0.0401 1.0000 Uiso R . . . . . .
H251 H 0.1501 -0.0592 0.4100 0.0479 1.0000 Uiso R . . . . . .
H261 H 0.1596 -0.1689 0.3708 0.0558 1.0000 Uiso R . . . . . .
H271 H 0.3173 -0.1876 0.3402 0.0500 1.0000 Uiso R . . . . . .
H281 H 0.4700 -0.0933 0.3475 0.0390 1.0000 Uiso R . . . . . .
H301 H 0.5476 -0.0413 0.4440 0.0399 1.0000 Uiso R . . . . . .
H311 H 0.6738 -0.1442 0.4662 0.0491 1.0000 Uiso R . . . . . .
H321 H 0.8318 -0.1830 0.4370 0.0630 1.0000 Uiso R . . . . . .
H331 H 0.8650 -0.1171 0.3870 0.0771 1.0000 Uiso R . . . . . .
H341 H 0.7403 -0.0140 0.3645 0.0593 1.0000 Uiso R . . . . . .
H361 H 0.7160 0.1265 0.3528 0.0390 1.0000 Uiso R . . . . . .
H371 H 0.7629 0.1575 0.2983 0.0458 1.0000 Uiso R . . . . . .
H381 H 0.6291 0.1370 0.2538 0.0580 1.0000 Uiso R . . . . . .
H391 H 0.4488 0.0859 0.2644 0.0569 1.0000 Uiso R . . . . . .
H401 H 0.4042 0.0493 0.3185 0.0411 1.0000 Uiso R . . . . . .
H431 H 0.4348 0.4927 0.4353 0.0408 1.0000 Uiso R . . . . . .
H451 H 0.0897 0.4968 0.4320 0.0481 1.0000 Uiso R . . . . . .
H461 H 0.0890 0.3543 0.4485 0.0429 1.0000 Uiso R . . . . . .
H471 H 0.2566 0.2807 0.4577 0.0392 1.0000 Uiso R . . . . . .
H491 H 0.3775 0.3718 0.5128 0.0420 1.0000 Uiso R . . . . . .
H501 H 0.4011 0.3476 0.5705 0.0541 1.0000 Uiso R . . . . . .
H511 H 0.5409 0.2561 0.5922 0.0521 1.0000 Uiso R . . . . . .
H521 H 0.6575 0.1871 0.5553 0.0480 1.0000 Uiso R . . . . . .
H551 H 0.5885 0.4121 0.3986 0.0361 1.0000 Uiso R . . . . . .
H561 H 0.7295 0.5141 0.3932 0.0401 1.0000 Uiso R . . . . . .
H571 H 0.8439 0.5543 0.4398 0.0480 1.0000 Uiso R . . . . . .
H581 H 0.8087 0.5005 0.4920 0.0480 1.0000 Uiso R . . . . . .
H591 H 0.6709 0.3977 0.4983 0.0419 1.0000 Uiso R . . . . . .
H611 H 0.6937 0.1031 0.4644 0.0287 1.0000 Uiso R . . . . . .
H631 H 0.8500 0.0966 0.5068 0.0470 1.0000 Uiso R . . . . . .
H641 H 1.0417 0.0852 0.5217 0.0631 1.0000 Uiso R . . . . . .
H651 H 1.1760 0.1088 0.4816 0.0654 1.0000 Uiso R . . . . . .
H661 H 1.1151 0.1434 0.4266 0.0674 1.0000 Uiso R . . . . . .
H671 H 0.9213 0.1534 0.4121 0.0591 1.0000 Uiso R . . . . . .
H711 H 0.9683 0.3733 0.3932 0.0577 1.0000 Uiso R . . . . . .
H721 H 1.0502 0.4711 0.3580 0.0840 1.0000 Uiso R . . . . . .
H731 H 0.9695 0.4997 0.3056 0.0839 1.0000 Uiso R . . . . . .
H741 H 0.8045 0.4294 0.2868 0.0830 1.0000 Uiso R . . . . . .
H751 H 0.7215 0.3317 0.3213 0.0629 1.0000 Uiso R . . . . . .
H861 H 1.0661 0.7630 0.4497 0.0858 1.0000 Uiso R . . . . . .
H862 H 1.1308 0.6753 0.4460 0.0861 1.0000 Uiso R . . . . . .
H873 H 1.0901 0.6998 0.5012 0.1220 1.0000 Uiso R . . . . . .
H871 H 0.9589 0.6992 0.4904 0.1220 1.0000 Uiso R . . . . . .
H872 H 1.0326 0.6158 0.4873 0.1219 1.0000 Uiso R . . . . . .
H881 H 0.9923 0.7569 0.3925 0.0799 1.0000 Uiso R . . . . . .
H882 H 1.0544 0.6684 0.3858 0.0799 1.0000 Uiso R . . . . . .
H893 H 0.8987 0.6815 0.3491 0.1269 1.0000 Uiso R . . . . . .
H891 H 0.8179 0.6984 0.3789 0.1269 1.0000 Uiso R . . . . . .
H892 H 0.8741 0.6080 0.3746 0.1269 1.0000 Uiso R . . . . . .
H932 H 0.3029 0.2659 0.2279 0.2110 1.0000 Uiso R . . . . . .
H931 H 0.3373 0.2708 0.1891 0.2110 1.0000 Uiso R . . . . . .
H942 H 0.1745 0.3612 0.2163 0.2510 1.0000 Uiso R . . . . . .
H941 H 0.2679 0.4235 0.2036 0.2508 1.0000 Uiso R . . . . . .
H943 H 0.2067 0.3586 0.1786 0.2511 1.0000 Uiso R . . . . . .
H441 H 0.2644 0.5658 0.4270 0.0468 1.0000 Uiso R . . . . . .
H531 H 0.6373 0.2105 0.4976 0.0426 1.0000 Uiso R . . . . . .
H911 H 0.5413 0.2679 0.2245 0.2093 1.0000 Uiso R . . . . . .
H921 H 0.6068 0.4173 0.2564 0.2441 1.0000 Uiso R . . . . . .
H922 H 0.6312 0.4003 0.2184 0.2440 1.0000 Uiso R . . . . . .
H923 H 0.6847 0.3396 0.2468 0.2441 1.0000 Uiso R . . . . . .
H912 H 0.4953 0.3045 0.2588 0.2091 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . Ru1 . S4 . 70.10(6) yes
S2 . Ru1 . P22 . 90.79(7) yes
S4 . Ru1 . P22 . 90.50(6) yes
S2 . Ru1 . P41 . 91.43(7) yes
S4 . Ru1 . P41 . 95.08(6) yes
P22 . Ru1 . P41 . 174.41(7) yes
S2 . Ru1 . C60 . 95.08(19) yes
S4 . Ru1 . C60 . 164.74(19) yes
P22 . Ru1 . C60 . 86.0(2) yes
P41 . Ru1 . C60 . 88.7(2) yes
S2 . Ru1 . C76 . 168.6(2) yes
S4 . Ru1 . C76 . 98.5(2) yes
P22 . Ru1 . C76 . 89.8(2) yes
P41 . Ru1 . C76 . 89.1(2) yes
C60 . Ru1 . C76 . 96.4(3) yes
Ru1 . S2 . C3 . 86.7(2) yes
S2 . C3 . S4 . 114.7(4) yes
S2 . C3 . C5 . 123.2(5) yes
S4 . C3 . C5 . 122.0(5) yes
Ru1 . S4 . C3 . 88.5(2) yes
C3 . C5 . N6 . 127.0(6) yes
C3 . C5 . N15 . 125.9(6) yes
N6 . C5 . N15 . 107.2(6) yes
C5 . N6 . C7 . 126.3(6) yes
C5 . N6 . C13 . 108.6(6) yes
C7 . N6 . C13 . 125.1(6) yes
N6 . C7 . C8 . 111.0(6) yes
N6 . C7 . C12 . 110.1(6) yes
C8 . C7 . C12 . 111.5(6) yes
N6 . C7 . H71 . 107.9 no
C8 . C7 . H71 . 107.7 no
C12 . C7 . H71 . 108.5 no
C7 . C8 . C9 . 110.5(7) yes
C7 . C8 . H81 . 109.0 no
C9 . C8 . H81 . 109.3 no
C7 . C8 . H82 . 109.5 no
C9 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 108.3 no
C8 . C9 . C10 . 111.4(8) yes
C8 . C9 . H91 . 109.2 no
C10 . C9 . H91 . 108.6 no
C8 . C9 . H92 . 108.8 no
C10 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.3 no
C9 . C10 . C11 . 111.1(7) yes
C9 . C10 . H101 . 109.0 no
C11 . C10 . H101 . 108.4 no
C9 . C10 . H102 . 109.8 no
C11 . C10 . H102 . 109.1 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 110.7(7) yes
C10 . C11 . H112 . 108.4 no
C12 . C11 . H112 . 109.1 no
C10 . C11 . H111 . 110.1 no
C12 . C11 . H111 . 109.0 no
H112 . C11 . H111 . 109.5 no
C7 . C12 . C11 . 109.0(7) yes
C7 . C12 . H122 . 109.8 no
C11 . C12 . H122 . 109.9 no
C7 . C12 . H121 . 109.5 no
C11 . C12 . H121 . 109.9 no
H122 . C12 . H121 . 108.7 no
N6 . C13 . C14 . 108.4(6) yes
N6 . C13 . H131 . 126.0 no
C14 . C13 . H131 . 125.7 no
C13 . C14 . N15 . 107.6(7) yes
C13 . C14 . H141 . 126.3 no
N15 . C14 . H141 . 126.1 no
C14 . N15 . C5 . 108.3(6) yes
C14 . N15 . C16 . 124.5(6) yes
C5 . N15 . C16 . 127.1(6) yes
N15 . C16 . C17 . 110.2(7) yes
N15 . C16 . C21 . 111.4(6) yes
C17 . C16 . C21 . 111.4(7) yes
N15 . C16 . H161 . 107.3 no
C17 . C16 . H161 . 108.6 no
C21 . C16 . H161 . 107.8 no
C16 . C17 . C18 . 109.7(7) yes
C16 . C17 . H172 . 109.6 no
C18 . C17 . H172 . 109.2 no
C16 . C17 . H171 . 109.0 no
C18 . C17 . H171 . 109.4 no
H172 . C17 . H171 . 109.9 no
C17 . C18 . C19 . 112.1(8) yes
C17 . C18 . H181 . 109.4 no
C19 . C18 . H181 . 109.0 no
C17 . C18 . H182 . 108.7 no
C19 . C18 . H182 . 108.8 no
H181 . C18 . H182 . 108.8 no
C18 . C19 . C20 . 111.4(7) yes
C18 . C19 . H191 . 108.1 no
C20 . C19 . H191 . 109.8 no
C18 . C19 . H192 . 108.6 no
C20 . C19 . H192 . 109.2 no
H191 . C19 . H192 . 109.6 no
C19 . C20 . C21 . 111.1(7) yes
C19 . C20 . H201 . 109.4 no
C21 . C20 . H201 . 109.4 no
C19 . C20 . H202 . 110.0 no
C21 . C20 . H202 . 108.1 no
H201 . C20 . H202 . 108.8 no
C20 . C21 . C16 . 110.3(7) yes
C20 . C21 . H211 . 108.9 no
C16 . C21 . H211 . 108.6 no
C20 . C21 . H212 . 108.9 no
C16 . C21 . H212 . 110.0 no
H211 . C21 . H212 . 110.1 no
Ru1 . P22 . C23 . 117.9(2) yes
Ru1 . P22 . C29 . 116.5(2) yes
C23 . P22 . C29 . 97.9(3) yes
Ru1 . P22 . C35 . 112.4(2) yes
C23 . P22 . C35 . 104.7(3) yes
C29 . P22 . C35 . 105.7(3) yes
P22 . C23 . C24 . 123.2(6) yes
P22 . C23 . C28 . 118.8(6) yes
C24 . C23 . C28 . 118.0(7) yes
C23 . C24 . C25 . 121.2(8) yes
C23 . C24 . H241 . 119.5 no
C25 . C24 . H241 . 119.3 no
C24 . C25 . C26 . 118.9(8) yes
C24 . C25 . H251 . 120.5 no
C26 . C25 . H251 . 120.6 no
C25 . C26 . C27 . 121.6(8) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.0 no
C26 . C27 . C28 . 119.0(8) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 120.7 no
C23 . C28 . C27 . 121.2(8) yes
C23 . C28 . H281 . 119.6 no
C27 . C28 . H281 . 119.2 no
P22 . C29 . C30 . 117.7(6) yes
P22 . C29 . C34 . 124.3(6) yes
C30 . C29 . C34 . 118.0(7) yes
C29 . C30 . C31 . 121.0(8) yes
C29 . C30 . H301 . 119.1 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 120.5(8) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.5 no
C31 . C32 . C33 . 118.9(8) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 121.2(9) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C29 . 120.5(8) yes
C33 . C34 . H341 . 120.0 no
C29 . C34 . H341 . 119.5 no
P22 . C35 . C36 . 120.1(5) yes
P22 . C35 . C40 . 122.0(6) yes
C36 . C35 . C40 . 117.7(7) yes
C35 . C36 . C37 . 121.1(7) yes
C35 . C36 . H361 . 119.0 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 120.3(8) yes
C36 . C37 . H371 . 119.5 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 119.3(8) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 120.9(8) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 119.6 no
C35 . C40 . C39 . 120.7(8) yes
C35 . C40 . H401 . 119.5 no
C39 . C40 . H401 . 119.8 no
Ru1 . P41 . C42 . 114.4(2) yes
Ru1 . P41 . C48 . 115.0(2) yes
C42 . P41 . C48 . 102.6(3) yes
Ru1 . P41 . C54 . 118.7(2) yes
C42 . P41 . C54 . 102.7(3) yes
C48 . P41 . C54 . 101.3(3) yes
P41 . C42 . C43 . 123.6(6) yes
P41 . C42 . C47 . 117.4(5) yes
C43 . C42 . C47 . 119.0(7) yes
C42 . C43 . C44 . 120.2(8) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 121.3(8) yes
C43 . C44 . H441 . 119.2 no
C45 . C44 . H441 . 119.4 no
C44 . C45 . C46 . 118.5(7) yes
C44 . C45 . H451 . 120.8 no
C46 . C45 . H451 . 120.8 no
C45 . C46 . C47 . 121.0(8) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 119.5 no
C42 . C47 . C46 . 120.0(7) yes
C42 . C47 . H471 . 121.2 no
C46 . C47 . H471 . 118.8 no
P41 . C48 . C49 . 123.1(6) yes
P41 . C48 . C53 . 118.3(6) yes
C49 . C48 . C53 . 118.5(7) yes
C48 . C49 . C50 . 120.6(7) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.6 no
C49 . C50 . C51 . 120.9(8) yes
C49 . C50 . H501 . 120.1 no
C51 . C50 . H501 . 119.0 no
C50 . C51 . C52 . 118.7(8) yes
C50 . C51 . H511 . 120.4 no
C52 . C51 . H511 . 120.9 no
C51 . C52 . C53 . 121.1(8) yes
C51 . C52 . H521 . 119.4 no
C53 . C52 . H521 . 119.4 no
C48 . C53 . C52 . 120.2(8) yes
C48 . C53 . H531 . 119.9 no
C52 . C53 . H531 . 119.9 no
P41 . C54 . C55 . 119.3(5) yes
P41 . C54 . C59 . 122.6(6) yes
C55 . C54 . C59 . 118.1(7) yes
C54 . C55 . C56 . 120.4(7) yes
C54 . C55 . H551 . 119.9 no
C56 . C55 . H551 . 119.8 no
C55 . C56 . C57 . 120.4(8) yes
C55 . C56 . H561 . 120.0 no
C57 . C56 . H561 . 119.6 no
C56 . C57 . C58 . 119.1(7) yes
C56 . C57 . H571 . 119.8 no
C58 . C57 . H571 . 121.1 no
C57 . C58 . C59 . 122.0(7) yes
C57 . C58 . H581 . 119.2 no
C59 . C58 . H581 . 118.8 no
C58 . C59 . C54 . 120.0(7) yes
C58 . C59 . H591 . 119.8 no
C54 . C59 . H591 . 120.2 no
Ru1 . C60 . C61 . 126.2(5) yes
Ru1 . C60 . C68 . 113.1(5) yes
C61 . C60 . C68 . 120.8(6) yes
C60 . C61 . C62 . 129.6(7) yes
C60 . C61 . H611 . 116.5 no
C62 . C61 . H611 . 113.9 no
C61 . C62 . C63 . 118.7(5) yes
C61 . C62 . C67 . 124.7(6) yes
C63 . C62 . C67 . 116.6(6) yes
C62 . C63 . C64 . 122.4(7) yes
C62 . C63 . H631 . 119.6 no
C64 . C63 . H631 . 118.0 no
C63 . C64 . C65 . 119.8(7) yes
C63 . C64 . H641 . 120.3 no
C65 . C64 . H641 . 119.9 no
C64 . C65 . C66 . 119.3(7) yes
C64 . C65 . H651 . 120.7 no
C66 . C65 . H651 . 120.0 no
C65 . C66 . C67 . 119.5(8) yes
C65 . C66 . H661 . 120.2 no
C67 . C66 . H661 . 120.3 no
C66 . C67 . C62 . 122.5(7) yes
C66 . C67 . H671 . 119.4 no
C62 . C67 . H671 . 118.2 no
C60 . C68 . C69 . 173.8(7) yes
C68 . C69 . C70 . 176.2(8) yes
C69 . C70 . C71 . 120.3(7) yes
C69 . C70 . C75 . 123.2(7) yes
C71 . C70 . C75 . 116.5(8) yes
C70 . C71 . C72 . 120.6(9) yes
C70 . C71 . H711 . 119.1 no
C72 . C71 . H711 . 120.3 no
C71 . C72 . C73 . 120.9(10) yes
C71 . C72 . H721 . 119.9 no
C73 . C72 . H721 . 119.2 no
C72 . C73 . C74 . 119.7(9) yes
C72 . C73 . H731 . 119.6 no
C74 . C73 . H731 . 120.7 no
C73 . C74 . C75 . 119.8(10) yes
C73 . C74 . H741 . 120.0 no
C75 . C74 . H741 . 120.3 no
C74 . C75 . C70 . 122.5(9) yes
C74 . C75 . H751 . 118.5 no
C70 . C75 . H751 . 119.0 no
Ru1 . C76 . O77 . 176.1(6) yes
F79 . P78 . F80 . 178.7(4) yes
F79 . P78 . F81 . 88.4(3) yes
F80 . P78 . F81 . 90.3(4) yes
F79 . P78 . F82 . 91.7(3) yes
F80 . P78 . F82 . 88.5(3) yes
F81 . P78 . F82 . 88.2(3) yes
F79 . P78 . F83 . 89.0(3) yes
F80 . P78 . F83 . 90.7(3) yes
F81 . P78 . F83 . 89.1(4) yes
F82 . P78 . F83 . 177.2(4) yes
F79 . P78 . F84 . 91.9(4) yes
F80 . P78 . F84 . 89.4(4) yes
F81 . P78 . F84 . 179.6(4) yes
F82 . P78 . F84 . 92.1(4) yes
F83 . P78 . F84 . 90.6(4) yes
C86 . O85 . C88 . 116.6(7) yes
O85 . C86 . C87 . 110.8(8) yes
O85 . C86 . H861 . 109.8 no
C87 . C86 . H861 . 109.6 no
O85 . C86 . H862 . 108.9 no
C87 . C86 . H862 . 108.3 no
H861 . C86 . H862 . 109.5 no
C86 . C87 . H873 . 109.6 no
C86 . C87 . H871 . 109.4 no
H873 . C87 . H871 . 109.7 no
C86 . C87 . H872 . 109.4 no
H873 . C87 . H872 . 109.1 no
H871 . C87 . H872 . 109.6 no
O85 . C88 . C89 . 111.1(8) yes
O85 . C88 . H881 . 107.6 no
C89 . C88 . H881 . 108.6 no
O85 . C88 . H882 . 109.3 no
C89 . C88 . H882 . 110.5 no
H881 . C88 . H882 . 109.6 no
C88 . C89 . H893 . 109.0 no
C88 . C89 . H891 . 110.4 no
H893 . C89 . H891 . 109.7 no
C88 . C89 . H892 . 109.1 no
H893 . C89 . H892 . 109.4 no
H891 . C89 . H892 . 109.3 no
C91 . O90 . C93 . 125.3(16) yes
O90 . C91 . C92 . 115.9(18) yes
O90 . C91 . H911 . 108.0 no
C92 . C91 . H911 . 106.9 no
O90 . C91 . H912 . 107.4 no
C92 . C91 . H912 . 108.5 no
H911 . C91 . H912 . 110.2 no
C91 . C92 . H921 . 109.2 no
C91 . C92 . H922 . 108.9 no
H921 . C92 . H922 . 109.4 no
C91 . C92 . H923 . 109.1 no
H921 . C92 . H923 . 110.4 no
H922 . C92 . H923 . 109.9 no
O90 . C93 . C94 . 107.4(16) yes
O90 . C93 . H932 . 109.7 no
C94 . C93 . H932 . 111.8 no
O90 . C93 . H931 . 108.7 no
C94 . C93 . H931 . 108.3 no
H932 . C93 . H931 . 110.8 no
C93 . C94 . H942 . 109.8 no
C93 . C94 . H941 . 109.4 no
H942 . C94 . H941 . 109.5 no
C93 . C94 . H943 . 108.9 no
H942 . C94 . H943 . 109.5 no
H941 . C94 . H943 . 109.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S2 . 2.4773(19) yes
Ru1 . S4 . 2.4393(18) yes
Ru1 . P22 . 2.389(2) yes
Ru1 . P41 . 2.418(2) yes
Ru1 . C60 . 2.114(6) yes
Ru1 . C76 . 1.844(7) yes
S2 . C3 . 1.690(7) yes
C3 . S4 . 1.663(7) yes
C3 . C5 . 1.472(9) yes
C5 . N6 . 1.359(9) yes
C5 . N15 . 1.360(9) yes
N6 . C7 . 1.488(9) yes
N6 . C13 . 1.370(9) yes
C7 . C8 . 1.504(10) yes
C7 . C12 . 1.538(10) yes
C7 . H71 . 0.979 no
C8 . C9 . 1.518(11) yes
C8 . H81 . 0.972 no
C8 . H82 . 0.973 no
C9 . C10 . 1.520(13) yes
C9 . H91 . 0.965 no
C9 . H92 . 0.968 no
C10 . C11 . 1.543(13) yes
C10 . H101 . 0.969 no
C10 . H102 . 0.962 no
C11 . C12 . 1.522(12) yes
C11 . H112 . 0.970 no
C11 . H111 . 0.976 no
C12 . H122 . 0.974 no
C12 . H121 . 0.973 no
C13 . C14 . 1.338(11) yes
C13 . H131 . 0.928 no
C14 . N15 . 1.384(9) yes
C14 . H141 . 0.936 no
N15 . C16 . 1.485(9) yes
C16 . C17 . 1.542(11) yes
C16 . C21 . 1.512(11) yes
C16 . H161 . 0.975 no
C17 . C18 . 1.521(12) yes
C17 . H172 . 0.972 no
C17 . H171 . 0.971 no
C18 . C19 . 1.520(13) yes
C18 . H181 . 0.973 no
C18 . H182 . 0.968 no
C19 . C20 . 1.518(13) yes
C19 . H191 . 0.970 no
C19 . H192 . 0.976 no
C20 . C21 . 1.524(11) yes
C20 . H201 . 0.973 no
C20 . H202 . 0.973 no
C21 . H211 . 0.975 no
C21 . H212 . 0.963 no
P22 . C23 . 1.837(7) yes
P22 . C29 . 1.836(7) yes
P22 . C35 . 1.828(7) yes
C23 . C24 . 1.388(10) yes
C23 . C28 . 1.405(10) yes
C24 . C25 . 1.383(10) yes
C24 . H241 . 0.927 no
C25 . C26 . 1.392(11) yes
C25 . H251 . 0.921 no
C26 . C27 . 1.361(12) yes
C26 . H261 . 0.921 no
C27 . C28 . 1.385(10) yes
C27 . H271 . 0.931 no
C28 . H281 . 0.934 no
C29 . C30 . 1.374(10) yes
C29 . C34 . 1.382(11) yes
C30 . C31 . 1.385(10) yes
C30 . H301 . 0.934 no
C31 . C32 . 1.377(12) yes
C31 . H311 . 0.934 no
C32 . C33 . 1.351(13) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.391(11) yes
C33 . H331 . 0.928 no
C34 . H341 . 0.934 no
C35 . C36 . 1.400(10) yes
C35 . C40 . 1.390(10) yes
C36 . C37 . 1.384(11) yes
C36 . H361 . 0.924 no
C37 . C38 . 1.369(11) yes
C37 . H371 . 0.930 no
C38 . C39 . 1.387(12) yes
C38 . H381 . 0.927 no
C39 . C40 . 1.375(11) yes
C39 . H391 . 0.931 no
C40 . H401 . 0.930 no
P41 . C42 . 1.844(7) yes
P41 . C48 . 1.842(7) yes
P41 . C54 . 1.843(7) yes
C42 . C43 . 1.376(10) yes
C42 . C47 . 1.416(10) yes
C43 . C44 . 1.381(10) yes
C43 . H431 . 0.930 no
C44 . C45 . 1.392(11) yes
C44 . H441 . 0.928 no
C45 . C46 . 1.383(11) yes
C45 . H451 . 0.929 no
C46 . C47 . 1.374(10) yes
C46 . H461 . 0.931 no
C47 . H471 . 0.929 no
C48 . C49 . 1.392(10) yes
C48 . C53 . 1.389(10) yes
C49 . C50 . 1.385(10) yes
C49 . H491 . 0.929 no
C50 . C51 . 1.376(11) yes
C50 . H501 . 0.927 no
C51 . C52 . 1.381(11) yes
C51 . H511 . 0.933 no
C52 . C53 . 1.387(10) yes
C52 . H521 . 0.924 no
C53 . H531 . 0.931 no
C54 . C55 . 1.406(10) yes
C54 . C59 . 1.380(10) yes
C55 . C56 . 1.382(10) yes
C55 . H551 . 0.923 no
C56 . C57 . 1.381(11) yes
C56 . H561 . 0.933 no
C57 . C58 . 1.351(11) yes
C57 . H571 . 0.924 no
C58 . C59 . 1.386(10) yes
C58 . H581 . 0.930 no
C59 . H591 . 0.928 no
C60 . C61 . 1.341(9) yes
C60 . C68 . 1.420(10) yes
C61 . C62 . 1.482(9) yes
C61 . H611 . 0.937 no
C62 . C63 . 1.382(4) yes
C62 . C67 . 1.382(4) yes
C63 . C64 . 1.380(4) yes
C63 . H631 . 0.934 no
C64 . C65 . 1.382(4) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.383(4) yes
C65 . H651 . 0.923 no
C66 . C67 . 1.385(4) yes
C66 . H661 . 0.926 no
C67 . H671 . 0.929 no
C68 . C69 . 1.202(9) yes
C69 . C70 . 1.436(10) yes
C70 . C71 . 1.401(11) yes
C70 . C75 . 1.373(11) yes
C71 . C72 . 1.378(12) yes
C71 . H711 . 0.927 no
C72 . C73 . 1.358(14) yes
C72 . H721 . 0.925 no
C73 . C74 . 1.361(14) yes
C73 . H731 . 0.931 no
C74 . C75 . 1.375(12) yes
C74 . H741 . 0.935 no
C75 . H751 . 0.936 no
C76 . O77 . 1.153(8) yes
P78 . F79 . 1.597(5) yes
P78 . F80 . 1.586(6) yes
P78 . F81 . 1.598(6) yes
P78 . F82 . 1.579(5) yes
P78 . F83 . 1.588(5) yes
P78 . F84 . 1.558(6) yes
O85 . C86 . 1.410(11) yes
O85 . C88 . 1.398(11) yes
C86 . C87 . 1.457(4) yes
C86 . H861 . 0.966 no
C86 . H862 . 0.960 no
C87 . H873 . 0.956 no
C87 . H871 . 0.961 no
C87 . H872 . 0.958 no
C88 . C89 . 1.460(4) yes
C88 . H881 . 0.973 no
C88 . H882 . 0.969 no
C89 . H893 . 0.957 no
C89 . H891 . 0.962 no
C89 . H892 . 0.961 no
O90 . C91 . 1.272(19) yes
O90 . C93 . 1.50(2) yes
C91 . C92 . 1.452(5) yes
C91 . H911 . 0.971 no
C91 . H912 . 0.972 no
C92 . H921 . 0.958 no
C92 . H922 . 0.960 no
C92 . H923 . 0.958 no
C93 . C94 . 1.457(5) yes
C93 . H932 . 0.976 no
C93 . H931 . 0.976 no
C94 . H942 . 0.957 no
C94 . H941 . 0.958 no
C94 . H943 . 0.952 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C34 . H341 . C36 . 134 0.93 2.49 3.204(12) yes
C57 . H571 . O85 . 170 0.92 2.45 3.361(12) yes
C53 . H531 . C61 . 169 0.93 2.55 3.468(12) yes
