#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:52:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179351 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/48/4324852.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_4324852
loop_
_publ_author_name
'Yi Sun'
'Zachary M. Hudson'
'Yingli Rao'
'Suning Wang'
_publ_section_title
;
 Tuning and Switching MLCT Phosphorescence of [Ru(bpy)3]2+ Complexes with
 Triarylboranes and Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3373
_journal_page_last               3378
_journal_paper_doi               10.1021/ic1021966
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C94 H106 B2 F12 N6 O0 P2 Ru'
_chemical_formula_weight         1732.48
_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                111.458(2)
_cell_angle_beta                 92.169(2)
_cell_angle_gamma                105.539(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6063(5)
_cell_length_b                   17.0972(5)
_cell_length_c                   21.3255(7)
_cell_measurement_reflns_used    1665
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.72
_cell_measurement_theta_min      2.62
_cell_volume                     5043.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1310
_diffrn_reflns_av_sigmaI/netI    0.2128
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       thin
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         19653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.889
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                7663
_reflns_number_total             19653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1021966_si_002.cif
_cod_data_source_block           sun7a
_cod_database_code               4324852
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
Ru1 Ru 0.27668(4) 0.18831(4) 0.38616(3) 0.03991(19) Uani 1 1 d .
P1 P 0.0000 0.0000 0.0000 0.0877(11) Uani 1 2 d S
P1A P 0.5000 0.0000 0.5000 0.0865(12) Uani 1 2 d S
P2 P 0.23915(15) -0.48938(14) 0.36000(12) 0.0657(6) Uani 1 1 d .
F1 F 0.0667(4) 0.0110(4) -0.0526(3) 0.1141(19) Uani 1 1 d .
F2 F 0.0177(4) 0.1037(4) 0.0315(3) 0.1167(19) Uani 1 1 d .
F3 F -0.0821(4) -0.0101(4) -0.0520(2) 0.1096(18) Uani 1 1 d .
F4 F 0.4889(5) 0.0933(5) 0.5217(5) 0.182(3) Uani 1 1 d .
F5 F 0.5624(5) 0.0266(6) 0.5681(3) 0.154(3) Uani 1 1 d .
F6 F 0.4127(4) -0.0292(5) 0.5315(3) 0.124(2) Uani 1 1 d .
F7 F 0.2753(3) -0.3990(3) 0.4240(3) 0.0970(16) Uani 1 1 d .
F8 F 0.2808(3) -0.5361(3) 0.4006(2) 0.0818(14) Uani 1 1 d .
F9 F 0.3317(4) -0.4707(4) 0.3319(3) 0.1130(18) Uani 1 1 d .
F10 F 0.2000(4) -0.5833(3) 0.2977(2) 0.1016(17) Uani 1 1 d .
F11 F 0.1982(4) -0.4424(4) 0.3213(3) 0.118(2) Uani 1 1 d .
F12 F 0.1482(3) -0.5114(3) 0.3886(3) 0.1081(18) Uani 1 1 d .
N1 N 0.3682(3) 0.3025(3) 0.4551(2) 0.0394(13) Uani 1 1 d .
N2 N 0.3946(3) 0.1563(3) 0.3740(2) 0.0382(12) Uani 1 1 d .
N3 N 0.1980(3) 0.0719(3) 0.3127(2) 0.0360(12) Uani 1 1 d .
N4 N 0.2880(3) 0.2146(3) 0.2995(2) 0.0386(12) Uani 1 1 d .
N5 N 0.2450(4) 0.1495(3) 0.4648(2) 0.0416(13) Uani 1 1 d .
N6 N 0.1662(3) 0.2301(3) 0.4108(2) 0.0385(13) Uani 1 1 d .
C1 C 0.4559(4) 0.3021(4) 0.4598(3) 0.0404(16) Uani 1 1 d .
C2 C 0.5234(5) 0.3721(4) 0.5070(3) 0.0474(17) Uani 1 1 d .
H2A H 0.5841 0.3715 0.5083 0.057 Uiso 1 1 calc R
C3 C 0.5011(5) 0.4429(4) 0.5522(3) 0.0506(18) Uani 1 1 d .
H3A H 0.5463 0.4911 0.5854 0.061 Uiso 1 1 calc R
C4 C 0.4123(5) 0.4428(4) 0.5485(3) 0.0430(16) Uani 1 1 d .
C5 C 0.3477(4) 0.3730(4) 0.4995(3) 0.0414(16) Uani 1 1 d .
H5A H 0.2872 0.3742 0.4966 0.050 Uiso 1 1 calc R
C6 C 0.3850(5) 0.5147(4) 0.6026(3) 0.0441(16) Uani 1 1 d .
C7 C 0.3188(5) 0.5495(4) 0.5885(3) 0.0520(18) Uani 1 1 d .
H7A H 0.2896 0.5288 0.5430 0.062 Uiso 1 1 calc R
C8 C 0.2955(5) 0.6133(5) 0.6397(4) 0.058(2) Uani 1 1 d .
H8A H 0.2508 0.6366 0.6289 0.070 Uiso 1 1 calc R
C9 C 0.3363(5) 0.6449(4) 0.7079(3) 0.0503(18) Uani 1 1 d .
C10 C 0.4040(5) 0.6120(4) 0.7219(3) 0.0543(19) Uani 1 1 d .
H10A H 0.4342 0.6333 0.7672 0.065 Uiso 1 1 calc R
C11 C 0.4278(5) 0.5471(4) 0.6687(3) 0.0513(18) Uani 1 1 d .
H11A H 0.4743 0.5252 0.6787 0.062 Uiso 1 1 calc R
C12 C 0.4711(4) 0.2210(4) 0.4123(3) 0.0402(16) Uani 1 1 d .
C13 C 0.5541(4) 0.2061(4) 0.4088(3) 0.0454(17) Uani 1 1 d .
H13A H 0.6067 0.2507 0.4365 0.054 Uiso 1 1 calc R
C14 C 0.5596(5) 0.1251(4) 0.3644(3) 0.0464(17) Uani 1 1 d .
H14A H 0.6165 0.1152 0.3611 0.056 Uiso 1 1 calc R
C15 C 0.4834(5) 0.0590(4) 0.3250(3) 0.0425(16) Uani 1 1 d .
C16 C 0.4026(5) 0.0790(4) 0.3315(3) 0.0451(16) Uiso 1 1 d .
H16A H 0.3495 0.0350 0.3041 0.054 Uiso 1 1 calc R
C17 C 0.4842(5) -0.0274(5) 0.2782(3) 0.0494(18) Uani 1 1 d .
C18 C 0.4247(5) -0.0728(5) 0.2170(3) 0.062(2) Uani 1 1 d .
H18A H 0.3860 -0.0453 0.2039 0.075 Uiso 1 1 calc R
C19 C 0.4218(5) -0.1588(5) 0.1747(4) 0.068(2) Uani 1 1 d .
H19A H 0.3799 -0.1886 0.1337 0.081 Uiso 1 1 calc R
C20 C 0.4775(6) -0.2014(5) 0.1906(4) 0.061(2) Uani 1 1 d .
C21 C 0.5383(6) -0.1546(5) 0.2512(4) 0.064(2) Uani 1 1 d .
H21A H 0.5789 -0.1812 0.2633 0.077 Uiso 1 1 calc R
C22 C 0.5410(5) -0.0688(5) 0.2950(4) 0.058(2) Uani 1 1 d .
H22A H 0.5822 -0.0391 0.3363 0.069 Uiso 1 1 calc R
C23 C 0.2189(6) 0.7368(6) 0.7615(4) 0.068(2) Uani 1 1 d .
C24 C 0.1331(7) 0.6740(7) 0.7472(4) 0.088(3) Uani 1 1 d .
C25 C 0.0544(7) 0.6993(8) 0.7537(4) 0.099(3) Uani 1 1 d .
H25A H -0.0017 0.6550 0.7447 0.119 Uiso 1 1 calc R
C26 C 0.0550(8) 0.7857(9) 0.7725(5) 0.095(3) Uani 1 1 d .
C27 C 0.1374(8) 0.8494(7) 0.7832(4) 0.090(3) Uani 1 1 d .
H27A H 0.1400 0.9091 0.7941 0.108 Uiso 1 1 calc R
C28 C 0.2165(7) 0.8249(7) 0.7777(4) 0.081(3) Uani 1 1 d .
C29 C 0.1207(7) 0.5757(6) 0.7257(5) 0.110(4) Uani 1 1 d .
H29A H 0.0581 0.5452 0.7264 0.165 Uiso 1 1 calc R
H29B H 0.1608 0.5671 0.7573 0.165 Uiso 1 1 calc R
H29C H 0.1351 0.5518 0.6795 0.165 Uiso 1 1 calc R
C30 C 0.3036(6) 0.9006(6) 0.7898(5) 0.091(3) Uani 1 1 d .
H30A H 0.2888 0.9555 0.7982 0.136 Uiso 1 1 calc R
H30B H 0.3338 0.8867 0.7494 0.136 Uiso 1 1 calc R
H30C H 0.3436 0.9079 0.8294 0.136 Uiso 1 1 calc R
C31 C -0.0302(8) 0.8126(9) 0.7825(5) 0.147(5) Uani 1 1 d .
H31A H -0.0826 0.7613 0.7576 0.220 Uiso 1 1 calc R
H31B H -0.0280 0.8588 0.7653 0.220 Uiso 1 1 calc R
H31C H -0.0352 0.8350 0.8312 0.220 Uiso 1 1 calc R
C32 C 0.3688(5) 0.7625(5) 0.8392(3) 0.0552(19) Uani 1 1 d .
C33 C 0.3394(5) 0.7495(5) 0.8979(4) 0.066(2) Uani 1 1 d .
C34 C 0.3941(6) 0.7947(6) 0.9617(4) 0.068(2) Uani 1 1 d .
H34A H 0.3742 0.7824 0.9996 0.082 Uiso 1 1 calc R
C35 C 0.4752(6) 0.8560(5) 0.9707(4) 0.067(2) Uani 1 1 d .
C36 C 0.5053(6) 0.8692(5) 0.9143(4) 0.065(2) Uani 1 1 d .
H36A H 0.5616 0.9120 0.9199 0.078 Uiso 1 1 calc R
C37 C 0.4551(5) 0.8213(5) 0.8487(4) 0.0575(19) Uani 1 1 d .
C38 C 0.2499(6) 0.6821(6) 0.8920(5) 0.096(3) Uani 1 1 d .
H38A H 0.2396 0.6833 0.9374 0.144 Uiso 1 1 calc R
H38B H 0.2513 0.6231 0.8625 0.144 Uiso 1 1 calc R
H38C H 0.2013 0.6964 0.8724 0.144 Uiso 1 1 calc R
C39 C 0.4971(6) 0.8372(6) 0.7908(4) 0.080(3) Uani 1 1 d .
H39A H 0.5597 0.8366 0.7949 0.120 Uiso 1 1 calc R
H39B H 0.4957 0.8947 0.7920 0.120 Uiso 1 1 calc R
H39C H 0.4636 0.7908 0.7475 0.120 Uiso 1 1 calc R
C40 C 0.5312(6) 0.9096(6) 1.0411(4) 0.087(3) Uani 1 1 d .
H40A H 0.4913 0.9242 1.0751 0.130 Uiso 1 1 calc R
H40B H 0.5726 0.9641 1.0412 0.130 Uiso 1 1 calc R
H40C H 0.5657 0.8750 1.0522 0.130 Uiso 1 1 calc R
C41 C 0.3784(5) -0.3618(5) 0.1014(4) 0.093(3) Uiso 1 1 d G
C42 C 0.3796(6) -0.4085(5) 0.0329(4) 0.104(3) Uiso 1 1 d G
C43 C 0.2995(8) -0.4618(6) -0.0105(3) 0.172(6) Uiso 1 1 d G
H43A H 0.3004 -0.4937 -0.0573 0.206 Uiso 1 1 calc R
C44 C 0.2182(6) -0.4685(6) 0.0148(6) 0.236(8) Uiso 1 1 d G
C45 C 0.2170(5) -0.4218(7) 0.0834(6) 0.215(7) Uiso 1 1 d G
H45A H 0.1614 -0.4264 0.1006 0.258 Uiso 1 1 calc R
C46 C 0.2971(7) -0.3685(6) 0.1267(4) 0.153(5) Uiso 1 1 d G
C47 C 0.4603(7) -0.4006(7) -0.0021(5) 0.105(3) Uiso 1 1 d .
H47A H 0.4427 -0.4383 -0.0508 0.158 Uiso 1 1 calc R
H47B H 0.5048 -0.4190 0.0179 0.158 Uiso 1 1 calc R
H47C H 0.4864 -0.3391 0.0033 0.158 Uiso 1 1 calc R
C48 C 0.2851(9) -0.3216(8) 0.2030(6) 0.142(4) Uiso 1 1 d .
H48A H 0.2329 -0.2998 0.2044 0.214 Uiso 1 1 calc R
H48B H 0.3392 -0.2719 0.2270 0.214 Uiso 1 1 calc R
H48C H 0.2759 -0.3637 0.2251 0.214 Uiso 1 1 calc R
C49 C 0.1267(17) -0.5338(16) -0.0329(13) 0.317(13) Uiso 1 1 d .
H49A H 0.0837 -0.5010 -0.0321 0.476 Uiso 1 1 calc R
H49B H 0.1016 -0.5804 -0.0164 0.476 Uiso 1 1 calc R
H49C H 0.1383 -0.5604 -0.0797 0.476 Uiso 1 1 calc R
C50 C 0.5520(4) -0.3344(4) 0.1584(3) 0.073(2) Uiso 1 1 d G
C51 C 0.5372(4) -0.4010(4) 0.1831(3) 0.111(3) Uiso 1 1 d G
C52 C 0.6088(5) -0.4275(4) 0.1994(3) 0.112(3) Uiso 1 1 d G
H52A H 0.5987 -0.4730 0.2162 0.134 Uiso 1 1 calc R
C53 C 0.6952(4) -0.3875(5) 0.1910(3) 0.118(4) Uiso 1 1 d G
C54 C 0.7100(3) -0.3209(4) 0.1663(3) 0.100(3) Uiso 1 1 d G
H54A H 0.7691 -0.2935 0.1606 0.120 Uiso 1 1 calc R
C55 C 0.6384(4) -0.2944(3) 0.1500(3) 0.076(2) Uiso 1 1 d G
C56 C 0.6595(6) -0.2240(6) 0.1213(5) 0.091(3) Uiso 1 1 d .
H56A H 0.6062 -0.2052 0.1175 0.136 Uiso 1 1 calc R
H56B H 0.6768 -0.2477 0.0761 0.136 Uiso 1 1 calc R
H56C H 0.7091 -0.1734 0.1516 0.136 Uiso 1 1 calc R
C57 C 0.4427(8) -0.4490(8) 0.1919(6) 0.144(5) Uiso 1 1 d .
H57A H 0.4469 -0.4919 0.2112 0.216 Uiso 1 1 calc R
H57B H 0.4041 -0.4796 0.1474 0.216 Uiso 1 1 calc R
H57C H 0.4168 -0.4059 0.2226 0.216 Uiso 1 1 calc R
C58 C 0.7805(10) -0.4068(10) 0.2142(7) 0.174(6) Uiso 1 1 d .
H58A H 0.7644 -0.4426 0.2413 0.261 Uiso 1 1 calc R
H58B H 0.8263 -0.3510 0.2420 0.261 Uiso 1 1 calc R
H58C H 0.8043 -0.4387 0.1741 0.261 Uiso 1 1 calc R
C59 C 0.1538(4) 0.0000(4) 0.3231(3) 0.0467(17) Uani 1 1 d .
H59A H 0.1549 0.0030 0.3685 0.056 Uiso 1 1 calc R
C60 C 0.1068(5) -0.0779(5) 0.2707(4) 0.058(2) Uani 1 1 d .
H60A H 0.0774 -0.1275 0.2806 0.070 Uiso 1 1 calc R
C61 C 0.1017(5) -0.0855(5) 0.2034(4) 0.066(2) Uani 1 1 d .
C62 C 0.1479(5) -0.0100(5) 0.1928(3) 0.061(2) Uani 1 1 d .
H62A H 0.1479 -0.0117 0.1478 0.073 Uiso 1 1 calc R
C63 C 0.1932(4) 0.0664(4) 0.2470(3) 0.0447(16) Uani 1 1 d .
C64 C 0.2440(4) 0.1487(4) 0.2395(3) 0.0446(16) Uani 1 1 d .
C65 C 0.2457(5) 0.1606(5) 0.1792(3) 0.0534(19) Uani 1 1 d .
H65A H 0.2138 0.1129 0.1383 0.064 Uiso 1 1 calc R
C66 C 0.2926(5) 0.2399(5) 0.1764(3) 0.0551(19) Uani 1 1 d .
C67 C 0.3368(5) 0.3065(5) 0.2388(4) 0.0542(19) Uani 1 1 d .
H67A H 0.3696 0.3629 0.2403 0.065 Uiso 1 1 calc R
C68 C 0.3337(5) 0.2923(5) 0.2973(3) 0.0486(17) Uani 1 1 d .
H68A H 0.3652 0.3393 0.3387 0.058 Uiso 1 1 calc R
C69 C 0.2877(5) 0.1064(4) 0.4913(3) 0.0488(17) Uani 1 1 d .
H69A H 0.3396 0.0943 0.4732 0.059 Uiso 1 1 calc R
C70 C 0.2611(5) 0.0795(4) 0.5418(3) 0.0489(18) Uani 1 1 d .
H70A H 0.2951 0.0510 0.5587 0.059 Uiso 1 1 calc R
C71 C 0.1841(5) 0.0934(4) 0.5691(3) 0.0481(17) Uani 1 1 d .
C72 C 0.1393(5) 0.1380(4) 0.5421(3) 0.0475(17) Uani 1 1 d .
H72A H 0.0865 0.1495 0.5589 0.057 Uiso 1 1 calc R
C73 C 0.1708(4) 0.1650(4) 0.4918(3) 0.0388(15) Uani 1 1 d .
C74 C 0.1261(4) 0.2123(4) 0.4617(3) 0.0376(15) Uani 1 1 d .
C75 C 0.0521(5) 0.2397(4) 0.4833(3) 0.0481(17) Uani 1 1 d .
H75A H 0.0254 0.2263 0.5189 0.058 Uiso 1 1 calc R
C76 C 0.0170(5) 0.2863(5) 0.4535(4) 0.0557(19) Uani 1 1 d .
C77 C 0.0586(5) 0.3036(5) 0.4021(4) 0.0552(19) Uani 1 1 d .
H77A H 0.0372 0.3359 0.3805 0.066 Uiso 1 1 calc R
C78 C 0.1315(5) 0.2740(4) 0.3818(3) 0.0493(17) Uani 1 1 d .
H78A H 0.1580 0.2857 0.3455 0.059 Uiso 1 1 calc R
C79 C 0.0504(8) -0.1715(6) 0.1453(4) 0.100(3) Uani 1 1 d .
C80 C 0.0899(9) -0.1866(8) 0.0828(7) 0.147(5) Uiso 1 1 d .
H80A H 0.1440 -0.2040 0.0875 0.220 Uiso 1 1 calc R
H80B H 0.1060 -0.1323 0.0742 0.220 Uiso 1 1 calc R
H80C H 0.0462 -0.2337 0.0446 0.220 Uiso 1 1 calc R
C81 C 0.0229(10) -0.2477(9) 0.1659(7) 0.158(5) Uiso 1 1 d .
H81A H 0.0709 -0.2433 0.1992 0.237 Uiso 1 1 calc R
H81B H 0.0119 -0.3027 0.1257 0.237 Uiso 1 1 calc R
H81C H -0.0323 -0.2475 0.1863 0.237 Uiso 1 1 calc R
C82 C -0.0404(10) -0.1591(9) 0.1242(7) 0.161(5) Uiso 1 1 d .
H82A H -0.0847 -0.2170 0.0993 0.241 Uiso 1 1 calc R
H82B H -0.0309 -0.1257 0.0949 0.241 Uiso 1 1 calc R
H82C H -0.0627 -0.1269 0.1651 0.241 Uiso 1 1 calc R
C83 C 0.2916(7) 0.2578(6) 0.1106(4) 0.081(3) Uani 1 1 d .
C84 C 0.2637(8) 0.1706(6) 0.0473(4) 0.106(4) Uani 1 1 d .
H84A H 0.2058 0.1328 0.0505 0.159 Uiso 1 1 calc R
H84B H 0.3095 0.1405 0.0449 0.159 Uiso 1 1 calc R
H84C H 0.2578 0.1829 0.0062 0.159 Uiso 1 1 calc R
C85 C 0.2285(9) 0.3099(8) 0.1125(5) 0.133(5) Uani 1 1 d .
H85A H 0.1673 0.2745 0.1115 0.199 Uiso 1 1 calc R
H85B H 0.2306 0.3261 0.0729 0.199 Uiso 1 1 calc R
H85C H 0.2462 0.3635 0.1544 0.199 Uiso 1 1 calc R
C86 C 0.3884(6) 0.3084(6) 0.1066(5) 0.089(3) Uani 1 1 d .
H86A H 0.3880 0.3224 0.0660 0.133 Uiso 1 1 calc R
H86B H 0.4278 0.2717 0.1040 0.133 Uiso 1 1 calc R
H86C H 0.4106 0.3632 0.1474 0.133 Uiso 1 1 calc R
C87 C -0.0604(6) 0.3183(6) 0.4789(5) 0.073(2) Uani 1 1 d .
C88 C -0.1437(6) 0.2411(7) 0.4619(6) 0.107(3) Uani 1 1 d .
H88A H -0.1598 0.2107 0.4123 0.160 Uiso 1 1 calc R
H88B H -0.1933 0.2621 0.4812 0.160 Uiso 1 1 calc R
H88C H -0.1324 0.2003 0.4813 0.160 Uiso 1 1 calc R
C89 C -0.0805(6) 0.3794(7) 0.4483(5) 0.096(3) Uani 1 1 d .
H89A H -0.1008 0.3470 0.3992 0.143 Uiso 1 1 calc R
H89B H -0.0260 0.4284 0.4561 0.143 Uiso 1 1 calc R
H89C H -0.1279 0.4025 0.4698 0.143 Uiso 1 1 calc R
C90 C -0.0392(8) 0.3679(8) 0.5571(5) 0.123(4) Uani 1 1 d .
H90A H -0.0310 0.3276 0.5781 0.184 Uiso 1 1 calc R
H90B H -0.0892 0.3901 0.5738 0.184 Uiso 1 1 calc R
H90C H 0.0160 0.4174 0.5690 0.184 Uiso 1 1 calc R
C91 C 0.1472(5) 0.0636(5) 0.6247(4) 0.0561(19) Uani 1 1 d .
C92 C 0.2098(6) 0.0217(7) 0.6492(5) 0.095(3) Uani 1 1 d .
H92A H 0.2214 -0.0243 0.6099 0.142 Uiso 1 1 calc R
H92B H 0.1813 -0.0043 0.6801 0.142 Uiso 1 1 calc R
H92C H 0.2668 0.0671 0.6733 0.142 Uiso 1 1 calc R
C93 C 0.0563(5) -0.0045(5) 0.5952(4) 0.075(2) Uani 1 1 d .
H93A H 0.0161 0.0209 0.5781 0.112 Uiso 1 1 calc R
H93B H 0.0308 -0.0228 0.6308 0.112 Uiso 1 1 calc R
H93C H 0.0629 -0.0558 0.5578 0.112 Uiso 1 1 calc R
C94 C 0.1410(7) 0.1432(6) 0.6852(4) 0.091(3) Uani 1 1 d .
H94A H 0.0984 0.1688 0.6711 0.137 Uiso 1 1 calc R
H94B H 0.2004 0.1874 0.7018 0.137 Uiso 1 1 calc R
H94C H 0.1200 0.1247 0.7218 0.137 Uiso 1 1 calc R
B1 B 0.3075(6) 0.7158(6) 0.7687(4) 0.055(2) Uiso 1 1 d .
B2 B 0.4705(7) -0.3003(6) 0.1471(5) 0.079(3) Uani 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Ru1 N5 94.0(2) . .
N3 Ru1 N6 91.33(19) . .
N5 Ru1 N6 78.3(2) . .
N3 Ru1 N2 95.01(19) . .
N5 Ru1 N2 97.9(2) . .
N6 Ru1 N2 172.8(2) . .
N3 Ru1 N4 78.2(2) . .
N5 Ru1 N4 170.8(2) . .
N6 Ru1 N4 96.91(19) . .
N2 Ru1 N4 87.73(19) . .
N3 Ru1 N1 173.5(2) . .
N5 Ru1 N1 89.03(19) . .
N6 Ru1 N1 94.9(2) . .
N2 Ru1 N1 78.9(2) . .
N4 Ru1 N1 99.2(2) . .
F1 P1 F1 180.0(6) . 2
F1 P1 F2 89.4(3) . .
F1 P1 F2 90.6(3) 2 .
F1 P1 F2 90.6(3) . 2
F1 P1 F2 89.4(3) 2 2
F2 P1 F2 180.0(2) . 2
F1 P1 F3 90.3(3) . .
F1 P1 F3 89.7(3) 2 .
F2 P1 F3 89.5(3) . .
F2 P1 F3 90.5(3) 2 .
F1 P1 F3 89.7(3) . 2
F1 P1 F3 90.3(3) 2 2
F2 P1 F3 90.5(3) . 2
F2 P1 F3 89.5(3) 2 2
F3 P1 F3 180.0(4) . 2
F4 P1A F4 180.00(18) . 2_656
F4 P1A F5 87.7(5) . 2_656
F4 P1A F5 92.3(5) 2_656 2_656
F4 P1A F5 92.3(5) . .
F4 P1A F5 87.7(5) 2_656 .
F5 P1A F5 180.0(3) 2_656 .
F4 P1A F6 90.7(4) . 2_656
F4 P1A F6 89.3(4) 2_656 2_656
F5 P1A F6 91.8(3) 2_656 2_656
F5 P1A F6 88.2(3) . 2_656
F4 P1A F6 89.3(4) . .
F4 P1A F6 90.7(4) 2_656 .
F5 P1A F6 88.2(3) 2_656 .
F5 P1A F6 91.8(3) . .
F6 P1A F6 180.0(3) 2_656 .
F11 P2 F12 89.5(3) . .
F11 P2 F7 89.7(3) . .
F12 P2 F7 90.0(3) . .
F11 P2 F9 92.9(3) . .
F12 P2 F9 177.4(3) . .
F7 P2 F9 90.9(3) . .
F11 P2 F8 179.1(3) . .
F12 P2 F8 90.0(3) . .
F7 P2 F8 89.4(3) . .
F9 P2 F8 87.5(3) . .
F11 P2 F10 92.1(3) . .
F12 P2 F10 87.6(3) . .
F7 P2 F10 177.0(3) . .
F9 P2 F10 91.4(3) . .
F8 P2 F10 88.7(3) . .
C5 N1 C1 118.3(5) . .
C5 N1 Ru1 125.7(4) . .
C1 N1 Ru1 115.7(4) . .
C16 N2 C12 118.1(5) . .
C16 N2 Ru1 125.8(4) . .
C12 N2 Ru1 116.1(4) . .
C59 N3 C63 117.4(5) . .
C59 N3 Ru1 125.7(4) . .
C63 N3 Ru1 116.8(4) . .
C68 N4 C64 117.0(5) . .
C68 N4 Ru1 125.6(4) . .
C64 N4 Ru1 117.4(4) . .
C69 N5 C73 115.9(5) . .
C69 N5 Ru1 127.3(4) . .
C73 N5 Ru1 116.8(4) . .
C78 N6 C74 117.6(5) . .
C78 N6 Ru1 125.4(4) . .
C74 N6 Ru1 117.0(4) . .
N1 C1 C2 121.8(6) . .
N1 C1 C12 114.6(6) . .
C2 C1 C12 123.6(6) . .
C3 C2 C1 119.1(6) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 119.3(6) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 119.8(6) . .
C5 C4 C6 120.0(6) . .
C3 C4 C6 119.9(6) . .
N1 C5 C4 121.7(6) . .
N1 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C11 C6 C7 118.6(6) . .
C11 C6 C4 118.4(6) . .
C7 C6 C4 123.0(6) . .
C8 C7 C6 120.6(6) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
C7 C8 C9 121.5(7) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
C10 C9 C8 118.0(6) . .
C10 C9 B1 119.6(6) . .
C8 C9 B1 122.4(6) . .
C9 C10 C11 119.9(6) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C6 C11 C10 121.4(6) . .
C6 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
N2 C12 C13 120.9(6) . .
N2 C12 C1 114.6(6) . .
C13 C12 C1 124.3(6) . .
C12 C13 C14 119.2(6) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C15 C14 C13 121.0(6) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C14 C15 C16 116.3(6) . .
C14 C15 C17 123.9(6) . .
C16 C15 C17 119.9(6) . .
N2 C16 C15 124.4(6) . .
N2 C16 H16A 117.8 . .
C15 C16 H16A 117.8 . .
C22 C17 C18 118.1(7) . .
C22 C17 C15 120.6(6) . .
C18 C17 C15 121.2(7) . .
C17 C18 C19 120.6(7) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C20 C19 C18 122.2(7) . .
C20 C19 H19A 118.9 . .
C18 C19 H19A 118.9 . .
C19 C20 C21 116.8(7) . .
C19 C20 B2 123.3(8) . .
C21 C20 B2 119.8(8) . .
C20 C21 C22 121.7(8) . .
C20 C21 H21A 119.1 . .
C22 C21 H21A 119.1 . .
C17 C22 C21 120.6(7) . .
C17 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C24 C23 C28 114.0(8) . .
C24 C23 B1 123.6(8) . .
C28 C23 B1 121.8(8) . .
C25 C24 C23 121.5(10) . .
C25 C24 C29 116.2(10) . .
C23 C24 C29 122.2(8) . .
C26 C25 C24 122.8(10) . .
C26 C25 H25A 118.6 . .
C24 C25 H25A 118.6 . .
C25 C26 C27 117.9(10) . .
C25 C26 C31 122.2(11) . .
C27 C26 C31 120.0(11) . .
C26 C27 C28 119.7(10) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C27 C28 C23 123.9(9) . .
C27 C28 C30 115.2(9) . .
C23 C28 C30 120.9(8) . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C37 C32 C33 116.4(7) . .
C37 C32 B1 121.9(7) . .
C33 C32 B1 121.6(7) . .
C34 C33 C32 121.0(7) . .
C34 C33 C38 118.5(8) . .
C32 C33 C38 120.5(7) . .
C35 C34 C33 121.6(7) . .
C35 C34 H34A 119.2 . .
C33 C34 H34A 119.2 . .
C34 C35 C36 118.3(7) . .
C34 C35 C40 121.3(8) . .
C36 C35 C40 120.4(8) . .
C35 C36 C37 121.8(7) . .
C35 C36 H36A 119.1 . .
C37 C36 H36A 119.1 . .
C32 C37 C36 120.6(7) . .
C32 C37 C39 122.4(7) . .
C36 C37 C39 117.1(7) . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 120.0 . .
C42 C41 B2 117.6(7) . .
C46 C41 B2 122.4(7) . .
C43 C42 C41 120.0 . .
C43 C42 C47 114.2(8) . .
C41 C42 C47 125.5(8) . .
C42 C43 C44 120.0 . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 C49 119.2(13) . .
C43 C44 C49 120.7(13) . .
C46 C45 C44 120.0 . .
C46 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 C48 114.2(9) . .
C41 C46 C48 125.8(9) . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44 C49 H49A 109.5 . .
C44 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C44 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C55 120.0 . .
C51 C50 B2 118.2(6) . .
C55 C50 B2 121.5(6) . .
C50 C51 C52 120.0 . .
C50 C51 C57 122.1(7) . .
C52 C51 C57 117.9(7) . .
C53 C52 C51 120.0 . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 C58 123.4(7) . .
C54 C53 C58 116.4(7) . .
C53 C54 C55 120.0 . .
C53 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C54 C55 C50 120.0 . .
C54 C55 C56 116.8(6) . .
C50 C55 C56 123.2(6) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N3 C59 C60 122.6(6) . .
N3 C59 H59A 118.7 . .
C60 C59 H59A 118.7 . .
C59 C60 C61 121.1(7) . .
C59 C60 H60A 119.5 . .
C61 C60 H60A 119.5 . .
C60 C61 C62 116.0(6) . .
C60 C61 C79 121.3(7) . .
C62 C61 C79 122.6(7) . .
C63 C62 C61 120.5(7) . .
C63 C62 H62A 119.7 . .
C61 C62 H62A 119.7 . .
N3 C63 C62 122.3(6) . .
N3 C63 C64 114.3(5) . .
C62 C63 C64 123.4(6) . .
N4 C64 C65 121.7(6) . .
N4 C64 C63 113.3(5) . .
C65 C64 C63 125.0(6) . .
C64 C65 C66 121.8(7) . .
C64 C65 H65A 119.1 . .
C66 C65 H65A 119.1 . .
C65 C66 C67 115.4(6) . .
C65 C66 C83 123.4(7) . .
C67 C66 C83 121.0(7) . .
C68 C67 C66 121.1(7) . .
C68 C67 H67A 119.4 . .
C66 C67 H67A 119.4 . .
N4 C68 C67 123.0(6) . .
N4 C68 H68A 118.5 . .
C67 C68 H68A 118.5 . .
N5 C69 C70 124.3(6) . .
N5 C69 H69A 117.8 . .
C70 C69 H69A 117.8 . .
C69 C70 C71 120.5(6) . .
C69 C70 H70A 119.8 . .
C71 C70 H70A 119.8 . .
C70 C71 C72 115.7(6) . .
C70 C71 C91 124.6(6) . .
C72 C71 C91 119.7(6) . .
C73 C72 C71 120.9(6) . .
C73 C72 H72A 119.6 . .
C71 C72 H72A 119.6 . .
N5 C73 C72 122.6(6) . .
N5 C73 C74 114.3(5) . .
C72 C73 C74 123.0(6) . .
N6 C74 C75 121.5(6) . .
N6 C74 C73 113.6(5) . .
C75 C74 C73 124.9(6) . .
C76 C75 C74 120.7(6) . .
C76 C75 H75A 119.7 . .
C74 C75 H75A 119.7 . .
C77 C76 C75 116.9(7) . .
C77 C76 C87 122.8(6) . .
C75 C76 C87 120.2(7) . .
C76 C77 C78 120.2(6) . .
C76 C77 H77A 119.9 . .
C78 C77 H77A 119.9 . .
N6 C78 C77 123.1(6) . .
N6 C78 H78A 118.4 . .
C77 C78 H78A 118.4 . .
C80 C79 C81 116.2(10) . .
C80 C79 C61 113.5(8) . .
C81 C79 C61 113.7(9) . .
C80 C79 C82 101.7(10) . .
C81 C79 C82 104.1(10) . .
C61 C79 C82 105.7(9) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C79 C81 H81A 109.5 . .
C79 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C79 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C79 C82 H82A 109.5 . .
C79 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C79 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C85 C83 C84 111.3(9) . .
C85 C83 C66 108.2(7) . .
C84 C83 C66 110.6(7) . .
C85 C83 C86 111.5(9) . .
C84 C83 C86 106.4(8) . .
C66 C83 C86 108.9(7) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C83 C86 H86A 109.5 . .
C83 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C83 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C76 C87 C88 109.8(7) . .
C76 C87 C89 113.0(7) . .
C88 C87 C89 107.8(8) . .
C76 C87 C90 109.2(7) . .
C88 C87 C90 108.5(8) . .
C89 C87 C90 108.4(7) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C93 C91 C94 111.5(7) . .
C93 C91 C71 108.5(6) . .
C94 C91 C71 109.4(6) . .
C93 C91 C92 108.6(7) . .
C94 C91 C92 108.4(7) . .
C71 C91 C92 110.5(6) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C91 C93 H93A 109.5 . .
C91 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C91 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C91 C94 H94A 109.5 . .
C91 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C91 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C23 B1 C32 118.4(7) . .
C23 B1 C9 122.5(7) . .
C32 B1 C9 119.1(7) . .
C41 B2 C20 117.6(9) . .
C41 B2 C50 123.6(7) . .
C20 B2 C50 118.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.047(5) .
Ru1 N5 2.049(5) .
Ru1 N6 2.053(5) .
Ru1 N2 2.055(5) .
Ru1 N4 2.058(5) .
Ru1 N1 2.064(5) .
P1 F1 1.587(5) .
P1 F1 1.587(5) 2
P1 F2 1.589(6) .
P1 F2 1.589(6) 2
P1 F3 1.593(5) .
P1 F3 1.593(5) 2
P1A F4 1.549(6) .
P1A F4 1.549(6) 2_656
P1A F5 1.562(6) 2_656
P1A F5 1.562(6) .
P1A F6 1.584(6) 2_656
P1A F6 1.584(6) .
P2 F11 1.565(5) .
P2 F12 1.573(5) .
P2 F7 1.582(5) .
P2 F9 1.583(5) .
P2 F8 1.598(5) .
P2 F10 1.603(5) .
N1 C5 1.359(7) .
N1 C1 1.371(7) .
N2 C16 1.343(7) .
N2 C12 1.369(8) .
N3 C59 1.340(8) .
N3 C63 1.367(7) .
N4 C68 1.348(8) .
N4 C64 1.358(7) .
N5 C69 1.357(8) .
N5 C73 1.360(7) .
N6 C78 1.331(8) .
N6 C74 1.362(7) .
C1 C2 1.385(9) .
C1 C12 1.474(8) .
C2 C3 1.382(9) .
C2 H2A 0.9500 .
C3 C4 1.385(9) .
C3 H3A 0.9500 .
C4 C5 1.377(9) .
C4 C6 1.518(8) .
C5 H5A 0.9500 .
C6 C11 1.378(9) .
C6 C7 1.397(9) .
C7 C8 1.374(9) .
C7 H7A 0.9500 .
C8 C9 1.409(9) .
C8 H8A 0.9500 .
C9 C10 1.393(9) .
C9 B1 1.594(10) .
C10 C11 1.410(9) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.384(8) .
C13 C14 1.390(8) .
C13 H13A 0.9500 .
C14 C15 1.380(9) .
C14 H14A 0.9500 .
C15 C16 1.392(8) .
C15 C17 1.452(9) .
C16 H16A 0.9500 .
C17 C22 1.383(9) .
C17 C18 1.395(9) .
C18 C19 1.403(10) .
C18 H18A 0.9500 .
C19 C20 1.379(11) .
C19 H19A 0.9500 .
C20 C21 1.399(10) .
C20 B2 1.573(12) .
C21 C22 1.409(9) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.413(12) .
C23 C28 1.429(11) .
C23 B1 1.534(11) .
C24 C25 1.402(12) .
C24 C29 1.525(12) .
C25 C26 1.379(14) .
C25 H25A 0.9500 .
C26 C27 1.392(13) .
C26 C31 1.518(13) .
C27 C28 1.401(12) .
C27 H27A 0.9500 .
C28 C30 1.542(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C37 1.404(10) .
C32 C33 1.421(10) .
C32 B1 1.555(11) .
C33 C34 1.402(10) .
C33 C38 1.520(11) .
C34 C35 1.363(11) .
C34 H34A 0.9500 .
C35 C36 1.381(10) .
C35 C40 1.524(10) .
C36 C37 1.405(10) .
C36 H36A 0.9500 .
C37 C39 1.497(10) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9801 .
C39 H39B 0.9801 .
C39 H39C 0.9801 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 B2 1.567(12) .
C42 C43 1.3900 .
C42 C47 1.488(11) .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 C49 1.59(2) .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 C48 1.573(13) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.3900 .
C50 C55 1.3900 .
C50 B2 1.580(12) .
C51 C52 1.3900 .
C51 C57 1.539(13) .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 C54 1.3900 .
C53 C58 1.559(15) .
C54 C55 1.3900 .
C54 H54A 0.9500 .
C55 C56 1.508(9) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.373(9) .
C59 H59A 0.9500 .
C60 C61 1.391(10) .
C60 H60A 0.9500 .
C61 C62 1.402(10) .
C61 C79 1.515(11) .
C62 C63 1.370(9) .
C62 H62A 0.9500 .
C63 C64 1.488(9) .
C64 C65 1.372(8) .
C65 C66 1.382(9) .
C65 H65A 0.9500 .
C66 C67 1.394(9) .
C66 C83 1.544(10) .
C67 C68 1.357(9) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C69 C70 1.356(9) .
C69 H69A 0.9500 .
C70 C71 1.394(9) .
C70 H70A 0.9500 .
C71 C72 1.407(9) .
C71 C91 1.526(9) .
C72 C73 1.373(8) .
C72 H72A 0.9500 .
C73 C74 1.483(8) .
C74 C75 1.392(8) .
C75 C76 1.385(9) .
C75 H75A 0.9500 .
C76 C77 1.378(9) .
C76 C87 1.497(10) .
C77 C78 1.387(9) .
C77 H77A 0.9500 .
C78 H78A 0.9500 .
C79 C80 1.455(14) .
C79 C81 1.486(14) .
C79 C82 1.563(15) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C85 1.487(13) .
C83 C84 1.539(11) .
C83 C86 1.549(12) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C88 1.502(12) .
C87 C89 1.508(11) .
C87 C90 1.542(12) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C93 1.508(10) .
C91 C94 1.525(10) .
C91 C92 1.533(10) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
