#------------------------------------------------------------------------------
#$Date: 2019-11-23 21:01:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/34/1553425.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_1553425
loop_
_publ_author_name
'Klosterman, Jeremy K.'
'Veliks, Janis'
'Frantz, Derik K.'
'Yasui, Yoshizumi'
'Loepfe, Michael'
'Zysman-Colman, Eli'
'Linden, Anthony'
'Siegel, Jay S.'
_publ_section_title
;
 Conformations of large macrocycles and ring-in-ring complexes
;
_journal_issue                   6
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              661
_journal_paper_doi               10.1039/C6QO00024J
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety
'C144 H144 N12 O12 Ru2 4+, 4(F6 P 1-), 11(C H2 Cl2)'
_chemical_formula_sum            'C155 H166 Cl22 F24 N12 O12 P4 Ru2'
_chemical_formula_weight         3950.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             04-08-02
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.4023(18)
_cell_angle_beta                 98.0121(12)
_cell_angle_gamma                108.321(2)
_cell_formula_units_Z            1
_cell_length_a                   15.0040(5)
_cell_length_b                   15.1525(4)
_cell_length_c                   21.5611(7)
_cell_measurement_reflns_used    267018
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4512.9(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014/7 and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77052
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.179
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
Further details included in the .fab section right at the end of this CIF
and in _refine_special_details above.
;
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         15898
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0772P)²+5.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11033
_reflns_number_total             15899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qo00024j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4513.0(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               1553425
_platon_squeeze_void_probe_radius 1.20
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_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
Ru Ru 0.33955(2) 0.17903(2) 0.74513(2) 0.03292(11) Uani 1 1 d . . . . .
O1 O -0.0079(4) -0.5571(2) 0.5963(2) 0.0877(14) Uani 1 1 d . . . . .
H1 H -0.0278 -0.5841 0.6255 0.132 Uiso 1 1 calc R U . . .
O2 O 0.9290(2) 0.7836(2) 0.75638(16) 0.0547(9) Uani 1 1 d . . . . .
H2 H 0.9141 0.8282 0.7442 0.082 Uiso 1 1 calc R U . . .
O3 O -0.0233(2) -0.0270(2) 0.18013(14) 0.0518(8) Uani 1 1 d . . . . .
O4 O 0.0838(2) 0.0728(2) 0.30585(14) 0.0523(8) Uani 1 1 d . . . . .
O5 O 0.7279(2) -0.1230(2) 0.91766(16) 0.0523(8) Uani 1 1 d . . . . .
O6 O 0.8239(2) -0.2429(2) 0.95575(15) 0.0512(8) Uani 1 1 d . . . . .
N1 N 0.2619(2) 0.0353(2) 0.72101(16) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.4174(2) 0.1331(2) 0.68988(16) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.4469(2) 0.3048(2) 0.74633(16) 0.0356(8) Uani 1 1 d . . . . .
N4 N 0.2445(2) 0.2083(2) 0.67899(16) 0.0359(8) Uani 1 1 d . . . . .
N5 N 0.2663(2) 0.2310(2) 0.80142(16) 0.0344(8) Uani 1 1 d . . . . .
N6 N 0.3979(2) 0.1598(2) 0.83306(15) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.0373(4) -0.4618(3) 0.6205(3) 0.0633(15) Uani 1 1 d . . . . .
C2 C 0.0583(4) -0.4041(4) 0.5764(3) 0.0678(16) Uani 1 1 d . . . . .
H21 H 0.0414 -0.4316 0.5321 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1033(4) -0.3073(3) 0.5960(2) 0.0556(13) Uani 1 1 d . . . . .
C4 C 0.1174(5) -0.2470(4) 0.5452(3) 0.0757(18) Uani 1 1 d . . . . .
H41 H 0.0775 -0.2846 0.5040 0.114 Uiso 1 1 calc R U . . .
H42 H 0.1848 -0.2262 0.5414 0.114 Uiso 1 1 calc R U . . .
H43 H 0.0988 -0.1914 0.5574 0.114 Uiso 1 1 calc R U . . .
C5 C 0.1286(3) -0.2671(3) 0.6614(2) 0.0455(11) Uani 1 1 d . . . . .
C6 C 0.1800(3) -0.0117(3) 0.7384(2) 0.0393(10) Uani 1 1 d . . . . .
H6 H 0.1513 0.0234 0.7642 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1366(3) -0.1082(3) 0.7204(2) 0.0452(11) Uani 1 1 d . . . . .
H7 H 0.0787 -0.1381 0.7336 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1758(3) -0.1629(3) 0.6832(2) 0.0424(11) Uani 1 1 d . . . . .
C9 C 0.2617(3) -0.1144(3) 0.6655(2) 0.0426(10) Uani 1 1 d . . . . .
H9 H 0.2924 -0.1488 0.6409 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3019(3) -0.0166(3) 0.68371(19) 0.0369(10) Uani 1 1 d . . . . .
C11 C 0.3894(3) 0.0388(3) 0.6646(2) 0.0410(10) Uani 1 1 d . . . . .
C12 C 0.4438(4) 0.0056(4) 0.6267(3) 0.0639(15) Uani 1 1 d . . . . .
H12 H 0.4260 -0.0603 0.6094 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5251(4) 0.0701(4) 0.6142(3) 0.0742(18) Uani 1 1 d . . . . .
H13 H 0.5630 0.0483 0.5882 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5509(4) 0.1655(3) 0.6395(3) 0.0595(14) Uani 1 1 d . . . . .
H14 H 0.6058 0.2099 0.6305 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4961(3) 0.1958(3) 0.6782(2) 0.0415(10) Uani 1 1 d . . . . .
C16 C 0.5144(3) 0.2944(3) 0.7114(2) 0.0406(10) Uani 1 1 d . . . . .
C17 C 0.5915(3) 0.3714(3) 0.7084(2) 0.0456(11) Uani 1 1 d . . . . .
H17 H 0.6364 0.3625 0.6833 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6047(3) 0.4623(3) 0.7417(2) 0.0439(11) Uani 1 1 d . . . . .
C19 C 0.5358(3) 0.4711(3) 0.7753(2) 0.0446(11) Uani 1 1 d . . . . .
H19 H 0.5407 0.5318 0.7978 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4585(3) 0.3915(3) 0.7767(2) 0.0438(11) Uani 1 1 d . . . . .
H20 H 0.4120 0.3997 0.8006 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6903(3) 0.5456(3) 0.7414(2) 0.0448(11) Uani 1 1 d . . . . .
C22 C 0.6781(3) 0.6243(3) 0.7189(2) 0.0465(11) Uani 1 1 d . . . . .
C23 C 0.5815(4) 0.6271(4) 0.6906(3) 0.0693(16) Uani 1 1 d . . . . .
H231 H 0.5900 0.6763 0.6649 0.104 Uiso 1 1 calc R U . . .
H232 H 0.5490 0.6414 0.7251 0.104 Uiso 1 1 calc R U . . .
H233 H 0.5429 0.5653 0.6634 0.104 Uiso 1 1 calc R U . . .
C24 C 0.7581(3) 0.7035(3) 0.7225(2) 0.0506(12) Uani 1 1 d . . . . .
H24 H 0.7507 0.7572 0.7076 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8475(3) 0.7046(3) 0.7475(2) 0.0456(11) Uani 1 1 d . . . . .
C26 C 0.8600(3) 0.6265(3) 0.7681(2) 0.0490(12) Uani 1 1 d . . . . .
H26 H 0.9227 0.6275 0.7838 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7819(3) 0.5468(3) 0.7661(2) 0.0470(11) Uani 1 1 d . . . . .
C28 C 0.7987(4) 0.4667(3) 0.7945(3) 0.0641(15) Uani 1 1 d . . . . .
H281 H 0.7559 0.4497 0.8246 0.096 Uiso 1 1 calc R U . . .
H282 H 0.8654 0.4869 0.8172 0.096 Uiso 1 1 calc R U . . .
H283 H 0.7858 0.4115 0.7603 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1376(4) -0.2870(3) 0.7779(2) 0.0573(13) Uani 1 1 d . . . . .
H291 H 0.2004 -0.2366 0.7875 0.086 Uiso 1 1 calc R U . . .
H292 H 0.1412 -0.3381 0.8001 0.086 Uiso 1 1 calc R U . . .
H293 H 0.0901 -0.2612 0.7923 0.086 Uiso 1 1 calc R U . . .
C30 C 0.1084(3) -0.3259(3) 0.7062(2) 0.0463(11) Uani 1 1 d . . . . .
C31 C 0.0623(4) -0.4240(3) 0.6844(3) 0.0541(13) Uani 1 1 d . . . . .
H31 H 0.0483 -0.4643 0.7143 0.065 Uiso 1 1 calc R U . . .
C32 C -0.0928(4) 0.0834(4) 0.0921(2) 0.0543(12) Uani 1 1 d . . . . .
H321 H -0.0628 0.1122 0.1375 0.065 Uiso 1 1 calc R U . . .
H322 H -0.1516 0.0995 0.0823 0.065 Uiso 1 1 calc R U . . .
C33 C -0.1206(4) -0.0225(4) 0.0835(2) 0.0573(13) Uani 1 1 d . . . . .
H331 H -0.1406 -0.0511 0.0373 0.069 Uiso 1 1 calc R U . . .
H332 H -0.1763 -0.0467 0.1038 0.069 Uiso 1 1 calc R U . . .
C34 C -0.0410(4) -0.0537(4) 0.1118(2) 0.0556(13) Uani 1 1 d . . . . .
H341 H -0.0590 -0.1235 0.0988 0.067 Uiso 1 1 calc R U . . .
H342 H 0.0178 -0.0235 0.0959 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0630(4) -0.0360(4) 0.2084(2) 0.0565(13) Uani 1 1 d . . . . .
H351 H 0.1178 0.0126 0.1985 0.068 Uiso 1 1 calc R U . . .
H352 H 0.0647 -0.0993 0.1905 0.068 Uiso 1 1 calc R U . . .
C36 C 0.0717(4) -0.0242(4) 0.2792(2) 0.0563(13) Uani 1 1 d . . . . .
H361 H 0.0135 -0.0676 0.2894 0.068 Uiso 1 1 calc R U . . .
H362 H 0.1275 -0.0400 0.2979 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1011(3) 0.0979(3) 0.3720(2) 0.0476(11) Uani 1 1 d . . . . .
C38 C 0.1145(4) 0.1917(3) 0.3967(2) 0.0516(12) Uani 1 1 d . . . . .
H38 H 0.1093 0.2332 0.3685 0.062 Uiso 1 1 calc R U . . .
C39 C 0.1356(4) 0.2256(3) 0.4621(2) 0.0484(11) Uani 1 1 d . . . . .
C40 C 0.1541(5) 0.3305(4) 0.4862(3) 0.0713(17) Uani 1 1 d . . . . .
H401 H 0.1662 0.3645 0.4512 0.107 Uiso 1 1 calc R U . . .
H402 H 0.2100 0.3562 0.5213 0.107 Uiso 1 1 calc R U . . .
H403 H 0.0980 0.3382 0.5015 0.107 Uiso 1 1 calc R U . . .
C41 C 0.1396(3) 0.1620(3) 0.5037(2) 0.0434(11) Uani 1 1 d . . . . .
C42 C 0.2308(3) 0.1859(3) 0.6150(2) 0.0411(10) Uani 1 1 d . . . . .
H421 H 0.2744 0.1615 0.5967 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1563(3) 0.1963(3) 0.5739(2) 0.0419(10) Uani 1 1 d . . . . .
C44 C 0.0967(3) 0.2371(4) 0.6018(2) 0.0502(12) Uani 1 1 d . . . . .
H44 H 0.0458 0.2471 0.5757 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1114(3) 0.2629(3) 0.6672(2) 0.0487(12) Uani 1 1 d . . . . .
H45 H 0.0713 0.2916 0.6863 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1852(3) 0.2469(3) 0.7055(2) 0.0404(10) Uani 1 1 d . . . . .
C47 C 0.2002(3) 0.2651(3) 0.7760(2) 0.0382(10) Uani 1 1 d . . . . .
C48 C 0.1542(3) 0.3086(3) 0.8148(2) 0.0477(11) Uani 1 1 d . . . . .
H48 H 0.1064 0.3315 0.7969 0.057 Uiso 1 1 calc R U . . .
C49 C 0.1792(4) 0.3183(3) 0.8804(2) 0.0513(12) Uani 1 1 d . . . . .
H49 H 0.1504 0.3508 0.9080 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2451(4) 0.2815(3) 0.9058(2) 0.0469(11) Uani 1 1 d . . . . .
H50 H 0.2600 0.2861 0.9507 0.056 Uiso 1 1 calc R U . . .
C51 C 0.2897(3) 0.2374(3) 0.86579(19) 0.0378(10) Uani 1 1 d . . . . .
C52 C 0.3611(3) 0.1930(3) 0.8831(2) 0.0395(10) Uani 1 1 d . . . . .
C53 C 0.3879(3) 0.1793(3) 0.9438(2) 0.0448(11) Uani 1 1 d . . . . .
H53 H 0.3642 0.2046 0.9783 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4484(3) 0.1294(3) 0.9546(2) 0.0491(12) Uani 1 1 d . . . . .
H54 H 0.4663 0.1201 0.9966 0.059 Uiso 1 1 calc R U . . .
C55 C 0.4838(3) 0.0922(3) 0.9042(2) 0.0428(11) Uani 1 1 d . . . . .
C56 C 0.4572(3) 0.1125(3) 0.8449(2) 0.0383(10) Uani 1 1 d . . . . .
H56 H 0.4834 0.0910 0.8105 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5458(3) 0.0334(3) 0.9103(2) 0.0429(11) Uani 1 1 d . . . . .
C58 C 0.6379(3) 0.0711(3) 0.9480(2) 0.0477(11) Uani 1 1 d . . . . .
C59 C 0.6772(4) 0.1709(3) 0.9879(3) 0.0664(15) Uani 1 1 d . . . . .
H591 H 0.6455 0.1736 1.0246 0.100 Uiso 1 1 calc R U . . .
H592 H 0.6651 0.2152 0.9618 0.100 Uiso 1 1 calc R U . . .
H593 H 0.7463 0.1883 1.0032 0.100 Uiso 1 1 calc R U . . .
C60 C 0.6959(3) 0.0160(3) 0.9485(2) 0.0489(12) Uani 1 1 d . . . . .
H60 H 0.7593 0.0423 0.9729 0.059 Uiso 1 1 calc R U . . .
C61 C 0.6637(3) -0.0767(3) 0.9142(2) 0.0438(11) Uani 1 1 d . . . . .
C62 C 0.6969(4) -0.2204(3) 0.8875(2) 0.0519(12) Uani 1 1 d . . . . .
H621 H 0.6654 -0.2293 0.8424 0.062 Uiso 1 1 calc R U . . .
H622 H 0.6504 -0.2592 0.9097 0.062 Uiso 1 1 calc R U . . .
C63 C 0.7833(4) -0.2498(4) 0.8906(2) 0.0549(13) Uani 1 1 d . . . . .
H631 H 0.7651 -0.3160 0.8669 0.066 Uiso 1 1 calc R U . . .
H632 H 0.8310 -0.2083 0.8704 0.066 Uiso 1 1 calc R U . . .
C64 C 0.9010(4) -0.2804(4) 0.9627(3) 0.0588(13) Uani 1 1 d . . . . .
H641 H 0.8749 -0.3493 0.9441 0.071 Uiso 1 1 calc R U . . .
H642 H 0.9258 -0.2729 1.0089 0.071 Uiso 1 1 calc R U . . .
C65 C 0.9837(4) -0.2347(4) 0.9319(3) 0.0570(13) Uani 1 1 d . . . . .
H651 H 0.9623 -0.2538 0.8848 0.068 Uiso 1 1 calc R U . . .
H652 H 1.0359 -0.2597 0.9439 0.068 Uiso 1 1 calc R U . . .
C66 C 1.0237(4) -0.1274(4) 0.9499(2) 0.0541(12) Uani 1 1 d . . . . .
H661 H 1.0575 -0.1080 0.9951 0.065 Uiso 1 1 calc R U . . .
H662 H 0.9700 -0.1025 0.9460 0.065 Uiso 1 1 calc R U . . .
C67 C 0.5705(3) -0.1161(3) 0.8800(2) 0.0459(11) Uani 1 1 d . . . . .
H67 H 0.5468 -0.1806 0.8583 0.055 Uiso 1 1 calc R U . . .
C68 C 0.5108(3) -0.0613(3) 0.8772(2) 0.0420(10) Uani 1 1 d . . . . .
C69 C 0.4095(4) -0.1071(4) 0.8387(3) 0.0636(14) Uani 1 1 d . . . . .
H691 H 0.4068 -0.0906 0.7964 0.095 Uiso 1 1 calc R U . . .
H692 H 0.3659 -0.0843 0.8609 0.095 Uiso 1 1 calc R U . . .
H693 H 0.3904 -0.1762 0.8339 0.095 Uiso 1 1 calc R U . . .
C70 C 0.1268(4) -0.0048(3) 0.5195(2) 0.0601(14) Uani 1 1 d . . . . .
H701 H 0.1930 -0.0019 0.5327 0.090 Uiso 1 1 calc R U . . .
H702 H 0.0882 -0.0683 0.4948 0.090 Uiso 1 1 calc R U . . .
H703 H 0.1005 0.0087 0.5576 0.090 Uiso 1 1 calc R U . . .
C71 C 0.1246(3) 0.0682(3) 0.4788(2) 0.0455(11) Uani 1 1 d . . . . .
C72 C 0.1058(3) 0.0363(3) 0.4120(2) 0.0493(12) Uani 1 1 d . . . . .
H72 H 0.0965 -0.0280 0.3946 0.059 Uiso 1 1 calc R U . . .
P1 P 0.37361(12) 0.59752(11) 0.87250(9) 0.0700(4) Uani 1 1 d . . . . .
F1 F 0.3013(3) 0.5587(3) 0.9174(2) 0.1198(15) Uani 1 1 d . . . . .
F2 F 0.4499(3) 0.6362(2) 0.83054(18) 0.0893(11) Uani 1 1 d . . . . .
F3 F 0.4277(4) 0.5298(3) 0.8933(2) 0.1129(15) Uani 1 1 d . . . . .
F4 F 0.3181(3) 0.6625(3) 0.8505(3) 0.1330(18) Uani 1 1 d . . . . .
F5 F 0.4362(3) 0.6787(3) 0.93120(19) 0.1138(14) Uani 1 1 d . . . . .
F6 F 0.3139(3) 0.5155(3) 0.8136(2) 0.1218(16) Uani 1 1 d . . . . .
P2A P 0.8430(2) 0.2470(2) 0.67297(16) 0.0623(13) Uani 0.583(9) 1 d D . P A 1
F7A F 0.7920(3) 0.2583(3) 0.7318(2) 0.0835(18) Uani 0.583(9) 1 d D . P A 1
F8A F 0.8960(4) 0.2384(5) 0.6148(2) 0.0835(18) Uani 0.583(9) 1 d D . P A 1
F9A F 0.9115(3) 0.2054(3) 0.7130(2) 0.0864(19) Uani 0.583(9) 1 d D . P A 1
F10A F 0.7746(3) 0.2887(3) 0.6330(3) 0.0864(19) Uani 0.583(9) 1 d D . P A 1
F11A F 0.7681(3) 0.1430(3) 0.6468(2) 0.0731(17) Uani 0.583(9) 1 d D . P A 1
F12A F 0.9181(3) 0.3510(3) 0.6992(3) 0.0731(17) Uani 0.583(9) 1 d D . P A 1
P2B P 0.8280(3) 0.2314(4) 0.6582(3) 0.082(2) Uani 0.417(9) 1 d D . P A 2
F7B F 0.7627(4) 0.2624(6) 0.7026(4) 0.104(3) Uani 0.417(9) 1 d D . P A 2
F8B F 0.8917(5) 0.1978(8) 0.6136(3) 0.104(3) Uani 0.417(9) 1 d D . P A 2
F9B F 0.8922(5) 0.2184(6) 0.7188(3) 0.112(3) Uani 0.417(9) 1 d D . P A 2
F10B F 0.7638(5) 0.2443(6) 0.5976(3) 0.112(3) Uani 0.417(9) 1 d D . P A 2
F11B F 0.7608(6) 0.1239(4) 0.6476(4) 0.150(5) Uani 0.417(9) 1 d D . P A 2
F12B F 0.8952(5) 0.3388(4) 0.6687(5) 0.150(5) Uani 0.417(9) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 148 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 152 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 8 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 12 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 12 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ru Ru 2 -1.2594 0.8363
; International Tables for Crystallography (1992). 
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
N2 Ru N5 177.32(14) . .
N2 Ru N3 79.09(14) . .
N5 Ru N3 98.25(14) . .
N2 Ru N1 79.05(14) . .
N5 Ru N1 103.62(14) . .
N3 Ru N1 158.12(14) . .
N2 Ru N4 101.59(14) . .
N5 Ru N4 78.76(14) . .
N3 Ru N4 91.86(13) . .
N1 Ru N4 91.77(13) . .
N2 Ru N6 100.58(14) . .
N5 Ru N6 79.26(14) . .
N3 Ru N6 95.74(13) . .
N1 Ru N6 88.99(13) . .
N4 Ru N6 157.56(13) . .
C1 O1 H1 109.5 . .
C25 O2 H2 109.5 . .
C35 O3 C34 111.5(4) . .
C37 O4 C36 116.4(3) . .
C61 O5 C62 118.6(4) . .
C63 O6 C64 113.0(4) . .
C6 N1 C10 117.8(3) . .
C6 N1 Ru 128.2(3) . .
C10 N1 Ru 114.1(3) . .
C15 N2 C11 121.8(4) . .
C15 N2 Ru 119.3(3) . .
C11 N2 Ru 118.9(3) . .
C20 N3 C16 117.7(4) . .
C20 N3 Ru 128.3(3) . .
C16 N3 Ru 114.1(3) . .
C42 N4 C46 118.5(4) . .
C42 N4 Ru 127.5(3) . .
C46 N4 Ru 113.6(3) . .
C47 N5 C51 121.7(4) . .
C47 N5 Ru 119.4(3) . .
C51 N5 Ru 118.7(3) . .
C56 N6 C52 118.1(4) . .
C56 N6 Ru 128.0(3) . .
C52 N6 Ru 113.6(3) . .
C31 C1 O1 122.8(5) . .
C31 C1 C2 120.5(5) . .
O1 C1 C2 116.7(5) . .
C3 C2 C1 121.0(5) . .
C3 C2 H21 119.5 . .
C1 C2 H21 119.5 . .
C2 C3 C5 119.4(5) . .
C2 C3 C4 118.4(5) . .
C5 C3 C4 122.1(4) . .
C3 C4 H41 109.5 . .
C3 C4 H42 109.5 . .
H41 C4 H42 109.5 . .
C3 C4 H43 109.5 . .
H41 C4 H43 109.5 . .
H42 C4 H43 109.5 . .
C3 C5 C30 119.7(4) . .
C3 C5 C8 120.0(4) . .
C30 C5 C8 120.4(4) . .
N1 C6 C7 122.5(4) . .
N1 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C6 C7 C8 121.2(4) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C7 C8 C9 116.5(4) . .
C7 C8 C5 122.2(4) . .
C9 C8 C5 121.3(4) . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N1 C10 C9 121.8(4) . .
N1 C10 C11 115.3(3) . .
C9 C10 C11 123.0(4) . .
N2 C11 C12 119.6(4) . .
N2 C11 C10 112.6(4) . .
C12 C11 C10 127.8(4) . .
C11 C12 C13 118.9(5) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 120.4(5) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.1(5) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N2 C15 C14 120.3(4) . .
N2 C15 C16 112.9(4) . .
C14 C15 C16 126.8(4) . .
N3 C16 C17 121.2(4) . .
N3 C16 C15 114.6(4) . .
C17 C16 C15 124.2(4) . .
C16 C17 C18 121.0(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 116.7(4) . .
C19 C18 C21 121.6(4) . .
C17 C18 C21 121.7(4) . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
N3 C20 C19 123.0(4) . .
N3 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C27 C21 C22 120.2(4) . .
C27 C21 C18 119.9(4) . .
C22 C21 C18 119.8(4) . .
C24 C22 C21 119.1(4) . .
C24 C22 C23 117.9(4) . .
C21 C22 C23 123.0(4) . .
C22 C23 H231 109.5 . .
C22 C23 H232 109.5 . .
H231 C23 H232 109.5 . .
C22 C23 H233 109.5 . .
H231 C23 H233 109.5 . .
H232 C23 H233 109.5 . .
C25 C24 C22 120.4(5) . .
C25 C24 H24 119.8 . .
C22 C24 H24 119.8 . .
C24 C25 C26 120.7(4) . .
C24 C25 O2 123.0(4) . .
C26 C25 O2 116.2(4) . .
C25 C26 C27 120.6(5) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C21 119.0(4) . .
C26 C27 C28 118.4(4) . .
C21 C27 C28 122.4(4) . .
C27 C28 H281 109.5 . .
C27 C28 H282 109.5 . .
H281 C28 H282 109.5 . .
C27 C28 H283 109.5 . .
H281 C28 H283 109.5 . .
H282 C28 H283 109.5 . .
C30 C29 H291 109.5 . .
C30 C29 H292 109.5 . .
H291 C29 H292 109.5 . .
C30 C29 H293 109.5 . .
H291 C29 H293 109.5 . .
H292 C29 H293 109.5 . .
C31 C30 C5 119.3(4) . .
C31 C30 C29 118.5(4) . .
C5 C30 C29 122.1(4) . .
C1 C31 C30 120.1(5) . .
C1 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 C66 114.3(4) . 2_656
C33 C32 H321 108.7 . .
C66 C32 H321 108.7 2_656 .
C33 C32 H322 108.7 . .
C66 C32 H322 108.7 2_656 .
H321 C32 H322 107.6 . .
C32 C33 C34 113.1(4) . .
C32 C33 H331 109.0 . .
C34 C33 H331 109.0 . .
C32 C33 H332 109.0 . .
C34 C33 H332 109.0 . .
H331 C33 H332 107.8 . .
O3 C34 C33 109.2(4) . .
O3 C34 H341 109.8 . .
C33 C34 H341 109.8 . .
O3 C34 H342 109.8 . .
C33 C34 H342 109.8 . .
H341 C34 H342 108.3 . .
O3 C35 C36 110.5(4) . .
O3 C35 H351 109.5 . .
C36 C35 H351 109.5 . .
O3 C35 H352 109.5 . .
C36 C35 H352 109.5 . .
H351 C35 H352 108.1 . .
O4 C36 C35 109.0(4) . .
O4 C36 H361 109.9 . .
C35 C36 H361 109.9 . .
O4 C36 H362 109.9 . .
C35 C36 H362 109.9 . .
H361 C36 H362 108.3 . .
C72 C37 C38 120.4(4) . .
C72 C37 O4 124.0(4) . .
C38 C37 O4 115.6(4) . .
C37 C38 C39 120.7(4) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C38 C39 C41 119.0(4) . .
C38 C39 C40 118.0(4) . .
C41 C39 C40 122.9(4) . .
C39 C40 H401 109.5 . .
C39 C40 H402 109.5 . .
H401 C40 H402 109.5 . .
C39 C40 H403 109.5 . .
H401 C40 H403 109.5 . .
H402 C40 H403 109.5 . .
C71 C41 C39 120.0(4) . .
C71 C41 C43 120.5(4) . .
C39 C41 C43 119.5(4) . .
N4 C42 C43 123.7(4) . .
N4 C42 H421 118.1 . .
C43 C42 H421 118.1 . .
C44 C43 C42 116.9(4) . .
C44 C43 C41 121.9(4) . .
C42 C43 C41 121.1(4) . .
C45 C44 C43 120.0(4) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 119.9(4) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
N4 C46 C45 120.8(4) . .
N4 C46 C47 116.2(4) . .
C45 C46 C47 122.9(4) . .
N5 C47 C48 120.4(4) . .
N5 C47 C46 111.6(4) . .
C48 C47 C46 128.0(4) . .
C47 C48 C49 118.6(4) . .
C47 C48 H48 120.7 . .
C49 C48 H48 120.7 . .
C50 C49 C48 120.6(4) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C49 C50 C51 119.6(4) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
N5 C51 C50 119.0(4) . .
N5 C51 C52 112.8(4) . .
C50 C51 C52 128.2(4) . .
C53 C52 N6 120.3(4) . .
C53 C52 C51 124.2(4) . .
N6 C52 C51 115.4(4) . .
C54 C53 C52 120.5(4) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C53 C54 C55 120.2(4) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C56 C55 C54 116.2(4) . .
C56 C55 C57 119.4(4) . .
C54 C55 C57 124.4(4) . .
N6 C56 C55 124.6(4) . .
N6 C56 H56 117.7 . .
C55 C56 H56 117.7 . .
C58 C57 C68 120.1(4) . .
C58 C57 C55 121.0(4) . .
C68 C57 C55 118.9(4) . .
C60 C58 C57 119.1(4) . .
C60 C58 C59 118.6(4) . .
C57 C58 C59 122.3(4) . .
C58 C59 H591 109.5 . .
C58 C59 H592 109.5 . .
H591 C59 H592 109.5 . .
C58 C59 H593 109.5 . .
H591 C59 H593 109.5 . .
H592 C59 H593 109.5 . .
C58 C60 C61 121.6(4) . .
C58 C60 H60 119.2 . .
C61 C60 H60 119.2 . .
O5 C61 C67 124.6(4) . .
O5 C61 C60 116.1(4) . .
C67 C61 C60 119.3(4) . .
O5 C62 C63 107.6(4) . .
O5 C62 H621 110.2 . .
C63 C62 H621 110.2 . .
O5 C62 H622 110.2 . .
C63 C62 H622 110.2 . .
H621 C62 H622 108.5 . .
O6 C63 C62 109.5(4) . .
O6 C63 H631 109.8 . .
C62 C63 H631 109.8 . .
O6 C63 H632 109.8 . .
C62 C63 H632 109.8 . .
H631 C63 H632 108.2 . .
O6 C64 C65 115.1(4) . .
O6 C64 H641 108.5 . .
C65 C64 H641 108.5 . .
O6 C64 H642 108.5 . .
C65 C64 H642 108.5 . .
H641 C64 H642 107.5 . .
C64 C65 C66 114.6(4) . .
C64 C65 H651 108.6 . .
C66 C65 H651 108.6 . .
C64 C65 H652 108.6 . .
C66 C65 H652 108.6 . .
H651 C65 H652 107.6 . .
C65 C66 C32 112.7(4) . 2_656
C65 C66 H661 109.0 . .
C32 C66 H661 109.0 2_656 .
C65 C66 H662 109.0 . .
C32 C66 H662 109.0 2_656 .
H661 C66 H662 107.8 . .
C61 C67 C68 120.3(4) . .
C61 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
C67 C68 C57 119.4(4) . .
C67 C68 C69 118.5(4) . .
C57 C68 C69 122.1(4) . .
C68 C69 H691 109.5 . .
C68 C69 H692 109.5 . .
H691 C69 H692 109.5 . .
C68 C69 H693 109.5 . .
H691 C69 H693 109.5 . .
H692 C69 H693 109.5 . .
C71 C70 H701 109.5 . .
C71 C70 H702 109.5 . .
H701 C70 H702 109.5 . .
C71 C70 H703 109.5 . .
H701 C70 H703 109.5 . .
H702 C70 H703 109.5 . .
C41 C71 C72 119.6(4) . .
C41 C71 C70 123.6(4) . .
C72 C71 C70 116.9(4) . .
C37 C72 C71 120.2(4) . .
C37 C72 H72 119.9 . .
C71 C72 H72 119.9 . .
F4 P1 F3 178.5(3) . .
F4 P1 F6 90.8(3) . .
F3 P1 F6 87.8(3) . .
F4 P1 F5 90.7(3) . .
F3 P1 F5 90.8(3) . .
F6 P1 F5 178.2(3) . .
F4 P1 F2 90.1(2) . .
F3 P1 F2 90.1(2) . .
F6 P1 F2 89.0(2) . .
F5 P1 F2 89.8(2) . .
F4 P1 F1 92.2(3) . .
F3 P1 F1 87.7(3) . .
F6 P1 F1 92.8(3) . .
F5 P1 F1 88.3(3) . .
F2 P1 F1 177.0(3) . .
F10A P2A F8A 90.01(4) . .
F10A P2A F11A 90.02(4) . .
F8A P2A F11A 91.5(3) . .
F10A P2A F7A 89.99(4) . .
F8A P2A F7A 178.5(3) . .
F11A P2A F7A 90.02(5) . .
F10A P2A F12A 90.01(4) . .
F8A P2A F12A 88.5(3) . .
F11A P2A F12A 179.95(9) . .
F7A P2A F12A 90.03(5) . .
F10A P2A F9A 179.97(6) . .
F8A P2A F9A 90.01(4) . .
F11A P2A F9A 90.00(4) . .
F7A P2A F9A 89.99(4) . .
F12A P2A F9A 89.97(4) . .
F10B P2B F11B 90.00(4) . .
F10B P2B F7B 90.00(4) . .
F11B P2B F7B 90.01(5) . .
F10B P2B F12B 90.00(4) . .
F11B P2B F12B 179.97(10) . .
F7B P2B F12B 90.01(5) . .
F10B P2B F8B 90.00(4) . .
F11B P2B F8B 88.6(5) . .
F7B P2B F8B 178.6(5) . .
F12B P2B F8B 91.4(5) . .
F10B P2B F9B 180.0(3) . .
F11B P2B F9B 90.00(4) . .
F7B P2B F9B 90.00(4) . .
F12B P2B F9B 89.99(4) . .
F8B P2B F9B 90.00(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru N2 1.981(3) .
Ru N5 1.984(3) .
Ru N3 2.067(3) .
Ru N1 2.068(3) .
Ru N4 2.068(3) .
Ru N6 2.075(3) .
O1 C1 1.372(6) .
O1 H1 0.8400 .
O2 C25 1.383(5) .
O2 H2 0.8400 .
O3 C35 1.408(6) .
O3 C34 1.433(5) .
O4 C37 1.386(5) .
O4 C36 1.442(6) .
O5 C61 1.359(5) .
O5 C62 1.421(5) .
O6 C63 1.426(6) .
O6 C64 1.441(6) .
N1 C6 1.347(5) .
N1 C10 1.368(5) .
N2 C15 1.344(5) .
N2 C11 1.360(5) .
N3 C20 1.326(5) .
N3 C16 1.376(5) .
N4 C42 1.343(5) .
N4 C46 1.353(5) .
N5 C47 1.344(5) .
N5 C51 1.365(5) .
N6 C56 1.327(5) .
N6 C52 1.381(5) .
C1 C31 1.364(7) .
C1 C2 1.384(7) .
C2 C3 1.379(7) .
C2 H21 0.9500 .
C3 C5 1.398(7) .
C3 C4 1.522(7) .
C4 H41 0.9800 .
C4 H42 0.9800 .
C4 H43 0.9800 .
C5 C30 1.408(6) .
C5 C8 1.484(6) .
C6 C7 1.370(6) .
C6 H6 0.9500 .
C7 C8 1.386(6) .
C7 H7 0.9500 .
C8 C9 1.404(6) .
C9 C10 1.384(6) .
C9 H9 0.9500 .
C10 C11 1.470(6) .
C11 C12 1.382(7) .
C12 C13 1.391(7) .
C12 H12 0.9500 .
C13 C14 1.377(7) .
C13 H13 0.9500 .
C14 C15 1.377(6) .
C14 H14 0.9500 .
C15 C16 1.482(6) .
C16 C17 1.378(6) .
C17 C18 1.398(6) .
C17 H17 0.9500 .
C18 C19 1.371(6) .
C18 C21 1.492(6) .
C19 C20 1.393(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C27 1.397(7) .
C21 C22 1.403(6) .
C22 C24 1.389(6) .
C22 C23 1.508(7) .
C23 H231 0.9800 .
C23 H232 0.9800 .
C23 H233 0.9800 .
C24 C25 1.368(7) .
C24 H24 0.9500 .
C25 C26 1.379(7) .
C26 C27 1.383(6) .
C26 H26 0.9500 .
C27 C28 1.511(7) .
C28 H281 0.9800 .
C28 H282 0.9800 .
C28 H283 0.9800 .
C29 C30 1.520(7) .
C29 H291 0.9800 .
C29 H292 0.9800 .
C29 H293 0.9800 .
C30 C31 1.403(6) .
C31 H31 0.9500 .
C32 C33 1.501(7) .
C32 C66 1.531(7) 2_656
C32 H321 0.9900 .
C32 H322 0.9900 .
C33 C34 1.504(7) .
C33 H331 0.9900 .
C33 H332 0.9900 .
C34 H341 0.9900 .
C34 H342 0.9900 .
C35 C36 1.493(7) .
C35 H351 0.9900 .
C35 H352 0.9900 .
C36 H361 0.9900 .
C36 H362 0.9900 .
C37 C72 1.372(6) .
C37 C38 1.382(7) .
C38 C39 1.384(6) .
C38 H38 0.9500 .
C39 C41 1.417(6) .
C39 C40 1.520(7) .
C40 H401 0.9800 .
C40 H402 0.9800 .
C40 H403 0.9800 .
C41 C71 1.379(6) .
C41 C43 1.486(6) .
C42 C43 1.391(6) .
C42 H421 0.9500 .
C43 C44 1.390(6) .
C44 C45 1.375(6) .
C44 H44 0.9500 .
C45 C46 1.391(6) .
C45 H45 0.9500 .
C46 C47 1.477(6) .
C47 C48 1.377(6) .
C48 C49 1.386(7) .
C48 H48 0.9500 .
C49 C50 1.369(7) .
C49 H49 0.9500 .
C50 C51 1.383(6) .
C50 H50 0.9500 .
C51 C52 1.467(6) .
C52 C53 1.380(6) .
C53 C54 1.368(6) .
C53 H53 0.9500 .
C54 C55 1.397(6) .
C54 H54 0.9500 .
C55 C56 1.393(6) .
C55 C57 1.482(6) .
C56 H56 0.9500 .
C57 C58 1.397(6) .
C57 C68 1.402(6) .
C58 C60 1.381(6) .
C58 C59 1.513(6) .
C59 H591 0.9800 .
C59 H592 0.9800 .
C59 H593 0.9800 .
C60 C61 1.388(6) .
C60 H60 0.9500 .
C61 C67 1.384(6) .
C62 C63 1.494(7) .
C62 H621 0.9900 .
C62 H622 0.9900 .
C63 H631 0.9900 .
C63 H632 0.9900 .
C64 C65 1.513(7) .
C64 H641 0.9900 .
C64 H642 0.9900 .
C65 C66 1.514(7) .
C65 H651 0.9900 .
C65 H652 0.9900 .
C66 C32 1.531(7) 2_656
C66 H661 0.9900 .
C66 H662 0.9900 .
C67 C68 1.401(6) .
C67 H67 0.9500 .
C68 C69 1.515(6) .
C69 H691 0.9800 .
C69 H692 0.9800 .
C69 H693 0.9800 .
C70 C71 1.514(6) .
C70 H701 0.9800 .
C70 H702 0.9800 .
C70 H703 0.9800 .
C71 C72 1.408(6) .
C72 H72 0.9500 .
P1 F4 1.560(4) .
P1 F3 1.572(4) .
P1 F6 1.576(4) .
P1 F5 1.576(4) .
P1 F2 1.579(4) .
P1 F1 1.587(4) .
P2A F10A 1.5858(18) .
P2A F8A 1.5859(18) .
P2A F11A 1.5860(18) .
P2A F7A 1.5860(18) .
P2A F12A 1.5861(18) .
P2A F9A 1.5863(18) .
P2B F10B 1.5860(18) .
P2B F11B 1.5860(18) .
P2B F7B 1.5860(18) .
P2B F12B 1.5860(18) .
P2B F8B 1.5860(18) .
P2B F9B 1.5862(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 F12B 0.84 1.83 2.636(8) 161.7 1_445
O1 H1 F12A 0.84 2.11 2.951(6) 177.6 1_445
O1 H1 F8A 0.84 2.53 3.091(8) 125.2 1_445
O2 H2 O4 0.84 1.97 2.759(4) 156.8 2_666
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_4
C31 C1 C2 C3 -1.0(10) . .
O1 C1 C2 C3 179.7(6) . .
C1 C2 C3 C5 0.4(9) . .
C1 C2 C3 C4 -175.3(6) . .
C2 C3 C5 C30 0.5(8) . .
C4 C3 C5 C30 176.0(5) . .
C2 C3 C5 C8 -179.1(5) . .
C4 C3 C5 C8 -3.6(8) . .
C10 N1 C6 C7 0.2(6) . .
Ru N1 C6 C7 -178.3(3) . .
N1 C6 C7 C8 0.5(7) . .
C6 C7 C8 C9 0.3(7) . .
C6 C7 C8 C5 -178.1(4) . .
C3 C5 C8 C7 121.5(5) . .
C30 C5 C8 C7 -58.1(6) . .
C3 C5 C8 C9 -56.8(6) . .
C30 C5 C8 C9 123.6(5) . .
C7 C8 C9 C10 -1.7(6) . .
C5 C8 C9 C10 176.7(4) . .
C6 N1 C10 C9 -1.7(6) . .
Ru N1 C10 C9 177.1(3) . .
C6 N1 C10 C11 178.2(4) . .
Ru N1 C10 C11 -3.1(5) . .
C8 C9 C10 N1 2.4(7) . .
C8 C9 C10 C11 -177.4(4) . .
C15 N2 C11 C12 1.2(7) . .
Ru N2 C11 C12 -179.1(4) . .
C15 N2 C11 C10 179.8(4) . .
Ru N2 C11 C10 -0.5(5) . .
N1 C10 C11 N2 2.4(5) . .
C9 C10 C11 N2 -177.8(4) . .
N1 C10 C11 C12 -179.2(5) . .
C9 C10 C11 C12 0.7(8) . .
N2 C11 C12 C13 -1.4(8) . .
C10 C11 C12 C13 -179.8(5) . .
C11 C12 C13 C14 0.2(10) . .
C12 C13 C14 C15 1.1(10) . .
C11 N2 C15 C14 0.2(7) . .
Ru N2 C15 C14 -179.5(4) . .
C11 N2 C15 C16 -178.9(4) . .
Ru N2 C15 C16 1.4(5) . .
C13 C14 C15 N2 -1.3(8) . .
C13 C14 C15 C16 177.6(5) . .
C20 N3 C16 C17 0.2(6) . .
Ru N3 C16 C17 -178.8(3) . .
C20 N3 C16 C15 -179.3(4) . .
Ru N3 C16 C15 1.7(5) . .
N2 C15 C16 N3 -2.0(5) . .
C14 C15 C16 N3 179.1(5) . .
N2 C15 C16 C17 178.5(4) . .
C14 C15 C16 C17 -0.4(8) . .
N3 C16 C17 C18 1.2(7) . .
C15 C16 C17 C18 -179.3(4) . .
C16 C17 C18 C19 -2.1(7) . .
C16 C17 C18 C21 177.1(4) . .
C17 C18 C19 C20 1.6(7) . .
C21 C18 C19 C20 -177.5(4) . .
C16 N3 C20 C19 -0.7(6) . .
Ru N3 C20 C19 178.2(3) . .
C18 C19 C20 N3 -0.2(7) . .
C19 C18 C21 C27 117.7(5) . .
C17 C18 C21 C27 -61.4(6) . .
C19 C18 C21 C22 -59.4(6) . .
C17 C18 C21 C22 121.5(5) . .
C27 C21 C22 C24 -1.0(7) . .
C18 C21 C22 C24 176.1(4) . .
C27 C21 C22 C23 178.9(5) . .
C18 C21 C22 C23 -4.0(7) . .
C21 C22 C24 C25 0.2(7) . .
C23 C22 C24 C25 -179.7(5) . .
C22 C24 C25 C26 1.5(7) . .
C22 C24 C25 O2 -175.5(4) . .
C24 C25 C26 C27 -2.4(7) . .
O2 C25 C26 C27 174.8(4) . .
C25 C26 C27 C21 1.6(7) . .
C25 C26 C27 C28 -174.7(5) . .
C22 C21 C27 C26 0.1(7) . .
C18 C21 C27 C26 -177.0(4) . .
C22 C21 C27 C28 176.2(5) . .
C18 C21 C27 C28 -0.9(7) . .
C3 C5 C30 C31 -0.7(7) . .
C8 C5 C30 C31 178.9(4) . .
C3 C5 C30 C29 177.6(5) . .
C8 C5 C30 C29 -2.9(7) . .
O1 C1 C31 C30 180.0(5) . .
C2 C1 C31 C30 0.8(9) . .
C5 C30 C31 C1 0.1(8) . .
C29 C30 C31 C1 -178.2(5) . .
C66 C32 C33 C34 72.2(5) 2_656 .
C35 O3 C34 C33 -167.4(4) . .
C32 C33 C34 O3 68.8(5) . .
C34 O3 C35 C36 -170.2(4) . .
C37 O4 C36 C35 -174.8(4) . .
O3 C35 C36 O4 -67.9(5) . .
C36 O4 C37 C72 -0.8(7) . .
C36 O4 C37 C38 178.6(4) . .
C72 C37 C38 C39 1.8(8) . .
O4 C37 C38 C39 -177.8(4) . .
C37 C38 C39 C41 -2.4(8) . .
C37 C38 C39 C40 177.2(5) . .
C38 C39 C41 C71 1.4(7) . .
C40 C39 C41 C71 -178.2(5) . .
C38 C39 C41 C43 -176.3(4) . .
C40 C39 C41 C43 4.1(7) . .
C46 N4 C42 C43 -2.8(6) . .
Ru N4 C42 C43 170.6(3) . .
N4 C42 C43 C44 3.5(6) . .
N4 C42 C43 C41 -174.2(4) . .
C71 C41 C43 C44 -120.8(5) . .
C39 C41 C43 C44 56.9(6) . .
C71 C41 C43 C42 56.9(6) . .
C39 C41 C43 C42 -125.4(5) . .
C42 C43 C44 C45 -1.6(7) . .
C41 C43 C44 C45 176.2(4) . .
C43 C44 C45 C46 -0.9(7) . .
C42 N4 C46 C45 0.2(6) . .
Ru N4 C46 C45 -174.2(3) . .
C42 N4 C46 C47 176.7(4) . .
Ru N4 C46 C47 2.3(5) . .
C44 C45 C46 N4 1.7(7) . .
C44 C45 C46 C47 -174.6(4) . .
C51 N5 C47 C48 0.4(6) . .
Ru N5 C47 C48 -174.6(3) . .
C51 N5 C47 C46 -178.1(4) . .
Ru N5 C47 C46 6.9(4) . .
N4 C46 C47 N5 -5.8(5) . .
C45 C46 C47 N5 170.6(4) . .
N4 C46 C47 C48 175.8(4) . .
C45 C46 C47 C48 -7.8(7) . .
N5 C47 C48 C49 1.5(7) . .
C46 C47 C48 C49 179.8(4) . .
C47 C48 C49 C50 -3.0(7) . .
C48 C49 C50 C51 2.5(7) . .
C47 N5 C51 C50 -0.9(6) . .
Ru N5 C51 C50 174.1(3) . .
C47 N5 C51 C52 178.1(4) . .
Ru N5 C51 C52 -6.8(4) . .
C49 C50 C51 N5 -0.6(6) . .
C49 C50 C51 C52 -179.5(4) . .
C56 N6 C52 C53 1.7(6) . .
Ru N6 C52 C53 175.4(3) . .
C56 N6 C52 C51 -175.0(4) . .
Ru N6 C52 C51 -1.3(4) . .
N5 C51 C52 C53 -171.5(4) . .
C50 C51 C52 C53 7.5(7) . .
N5 C51 C52 N6 5.1(5) . .
C50 C51 C52 N6 -176.0(4) . .
N6 C52 C53 C54 -2.5(7) . .
C51 C52 C53 C54 173.9(4) . .
C52 C53 C54 C55 0.2(7) . .
C53 C54 C55 C56 2.6(7) . .
C53 C54 C55 C57 -176.9(4) . .
C52 N6 C56 C55 1.3(6) . .
Ru N6 C56 C55 -171.3(3) . .
C54 C55 C56 N6 -3.5(6) . .
C57 C55 C56 N6 176.0(4) . .
C56 C55 C57 C58 115.4(5) . .
C54 C55 C57 C58 -65.1(6) . .
C56 C55 C57 C68 -64.2(6) . .
C54 C55 C57 C68 115.3(5) . .
C68 C57 C58 C60 4.4(7) . .
C55 C57 C58 C60 -175.2(4) . .
C68 C57 C58 C59 -176.2(5) . .
C55 C57 C58 C59 4.2(7) . .
C57 C58 C60 C61 -2.1(7) . .
C59 C58 C60 C61 178.5(5) . .
C62 O5 C61 C67 -3.8(7) . .
C62 O5 C61 C60 175.3(4) . .
C58 C60 C61 O5 179.0(4) . .
C58 C60 C61 C67 -1.8(7) . .
C61 O5 C62 C63 172.2(4) . .
C64 O6 C63 C62 173.2(4) . .
O5 C62 C63 O6 63.9(5) . .
C63 O6 C64 C65 57.9(6) . .
O6 C64 C65 C66 51.4(6) . .
C64 C65 C66 C32 -168.5(4) . 2_656
O5 C61 C67 C68 -177.4(4) . .
C60 C61 C67 C68 3.5(7) . .
C61 C67 C68 C57 -1.2(7) . .
C61 C67 C68 C69 179.5(4) . .
C58 C57 C68 C67 -2.8(7) . .
C55 C57 C68 C67 176.8(4) . .
C58 C57 C68 C69 176.5(5) . .
C55 C57 C68 C69 -3.9(7) . .
C39 C41 C71 C72 0.3(7) . .
C43 C41 C71 C72 178.0(4) . .
C39 C41 C71 C70 -179.5(5) . .
C43 C41 C71 C70 -1.8(7) . .
C38 C37 C72 C71 0.0(7) . .
O4 C37 C72 C71 179.4(4) . .
C41 C71 C72 C37 -1.0(7) . .
C70 C71 C72 C37 178.8(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.144 0.215 0.857 1450 470 ' '
