#------------------------------------------------------------------------------
#$Date: 2020-09-05 00:20:14 +0300 (Sat, 05 Sep 2020) $
#$Revision: 255897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518014.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_4518014
loop_
_publ_author_name
'Rajabi, Sheida'
'Ebrahimi, Fatemeh'
'Lole, Gaurav'
'Odrobina, Jann'
'Dechert, Sebastian'
'Jooss, Christian'
'Meyer, Franc'
_publ_section_title
;
 Water Oxidizing Diruthenium Electrocatalysts Immobilized on Carbon
 Nanotubes: Effects of the Number and Positioning of Pyrene Anchors
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10614
_journal_paper_doi               10.1021/acscatal.0c01577
_journal_year                    2020
_chemical_formula_moiety         'C110 H72 N10 O2 Ru2 2+, 2(F6 P -)'
_chemical_formula_sum            'C110 H72 F12 N10 O2 P2 Ru2'
_chemical_formula_weight         2057.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.420(3)
_cell_angle_beta                 112.713(3)
_cell_angle_gamma                112.979(3)
_cell_formula_units_Z            2
_cell_length_a                   17.1459(6)
_cell_length_b                   19.6957(8)
_cell_length_c                   21.0108(8)
_cell_measurement_reflns_used    61538
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.716
_cell_measurement_theta_min      1.377
_cell_volume                     5837.9(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_min         1.377
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
TITL jm118b    P -1         R = 0.23
CELL   17.1459   19.6957   21.0108     93.42    112.71    112.98
SPGR P-1
# Solvent Accessible Volume =      1861
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.559 0.248 0.382 !      12.38 eA-3
C102 0.312 0.415 0.294 !      11.90 eA-3
C103 0.184 0.269 0.217 !      10.95 eA-3
C104 0.515 0.655 0.101 !      10.26 eA-3
C105 0.733 0.042 0.300 !       9.72 eA-3
C106 0.200 0.317 0.426 !       8.70 eA-3
C107 0.387 0.315 0.297 !       8.38 eA-3
C108 0.519 0.578 0.463 !       8.05 eA-3
C109 0.869 0.200 0.345 !       7.26 eA-3
Q110 0.717 0.701 0.156 !       7.09 eA-3
C111 0.502 0.162 0.450 !       6.34 eA-3
C112 0.606 0.639 0.234 !       6.33 eA-3
C113 0.985 0.045 0.452 !       6.11 eA-3
C114 0.530 0.724 0.468 !       5.95 eA-3
C115 0.764 0.891 0.245 !       5.76 eA-3
C116 0.918 0.093 0.299 !       5.75 eA-3
C117 0.697 0.223 0.473 !       5.37 eA-3
C118 0.778 0.819 0.360 !       5.29 eA-3
Q119 0.628 0.837 0.319 !       5.14 eA-3
C120 0.833 0.670 0.451 !       5.03 eA-3
C121 0.490 0.618 0.343 !       4.94 eA-3
C122 0.735 0.720 0.434 !       4.56 eA-3
C123 0.077 0.263 0.503 !       3.99 eA-3
C124 0.590 0.685 0.409 !       3.88 eA-3
C125 0.888 0.702 0.484 !       3.88 eA-3
C126 0.294 0.326 0.256 !       3.48 eA-3
C127 0.451 0.704 0.207 !       3.40 eA-3
C128 0.607 0.238 0.453 !       3.13 eA-3
C129 0.796 0.938 0.253 !       3.09 eA-3
C130 0.501 0.639 0.438 !       2.97 eA-3
C131 0.029 0.222 0.400 !       2.89 eA-3
C132 0.653 0.973 0.251 !       2.72 eA-3
C133 0.877 0.882 0.419 !       2.69 eA-3
C134 0.429 0.315 0.456 !       2.65 eA-3
C135 0.156 0.273 0.466 !       2.46 eA-3
C136 0.973 0.970 0.487 !       2.30 eA-3
C137 0.615 0.681 0.176 !       2.10 eA-3
C138 0.093 0.217 0.445 !       2.00 eA-3
C139 0.747 0.874 0.326 !       1.57 eA-3
Q140 0.697 0.403 0.234 !       1.48 eA-3
C141 0.911 0.955 0.434 !       1.45 eA-3
C142 0.216 0.332 0.210 !       1.40 eA-3
Q143 0.831 0.411 0.094 !       1.37 eA-3
C144 0.913 0.077 0.353 !       1.32 eA-3
C145 0.824 0.767 0.472 !       1.28 eA-3
C146 0.397 0.347 0.481 !       1.22 eA-3
Q147 0.782 0.449 0.252 !       1.15 eA-3
C148 0.578 0.895 0.221 !       1.12 eA-3
C149 0.702 0.798 0.243 !       1.11 eA-3
C150 0.803 0.796 0.433 !       1.09 eA-3
C151 0.721 0.829 0.270 !       1.09 eA-3
C152 0.738 0.822 0.322 !       1.09 eA-3
C153 0.703 0.776 0.268 !       1.07 eA-3
Q154 0.686 0.875 0.357 !       1.06 eA-3
C155 0.913 0.857 0.439 !       1.01 eA-3
C156 0.888 0.815 0.472 !       1.00 eA-3
C157 0.781 0.936 0.298 !       0.99 eA-3
Q158 0.830 0.563 0.299 !       0.98 eA-3
Q159 0.171 0.550 0.127 !       0.97 eA-3
Q160 0.813 0.471 0.079 !       0.97 eA-3
Q161 0.720 0.450 0.260 !       0.97 eA-3
Q162 0.610 0.094 0.474 !       0.94 eA-3
Q163 0.166 0.113 0.366 !       0.94 eA-3
C164 0.613 0.794 0.211 !       0.94 eA-3
Q165 0.890 0.672 0.093 !       0.94 eA-3
C166 0.968 0.168 0.326 !       0.93 eA-3
C167 0.922 0.842 0.487 !       0.92 eA-3
Q168 0.730 0.629 0.488 !       0.92 eA-3
C169 0.659 0.784 0.224 !       0.92 eA-3
C170 0.651 0.765 0.358 !       0.91 eA-3
C171 0.913 0.008 0.437 !       0.90 eA-3
Q172 0.219 0.256 0.059 !       0.90 eA-3
C173 0.654 0.761 0.192 !       0.89 eA-3
Q174 0.235 0.855 0.328 !       0.88 eA-3
Q175 0.722 0.418 0.046 !       0.87 eA-3
Q176 0.140 0.629 0.356 !       0.86 eA-3
C177 0.378 0.312 0.406 !       0.86 eA-3
C178 0.636 0.690 0.487 !       0.86 eA-3
C179 0.891 0.992 0.349 !       0.85 eA-3
C180 0.451 0.548 0.360 !       0.85 eA-3
Q181 0.261 0.504 0.050 !       0.84 eA-3
Q182 0.121 0.858 0.266 !       0.84 eA-3
Q183 0.749 0.477 0.454 !       0.84 eA-3
Q184 0.985 0.188 0.445 !       0.84 eA-3
C185 0.828 0.967 0.358 !       0.84 eA-3
Q186 0.359 0.464 0.455 !       0.83 eA-3
Q187 1.004 0.721 0.356 !       0.83 eA-3
Q188 0.363 0.738 0.046 !       0.83 eA-3
C189 0.346 0.311 0.432 !       0.83 eA-3
Q190 0.829 0.114 0.388 !       0.82 eA-3
C191 0.331 0.414 0.229 !       0.82 eA-3
Q192 0.407 0.609 0.312 !       0.82 eA-3
Q193 0.729 0.998 0.114 !       0.81 eA-3
Q194 0.474 0.738 0.432 !       0.80 eA-3
C195 0.434 0.480 0.452 !       0.80 eA-3
Q196 0.393 0.513 0.425 !       0.80 eA-3
C197 0.011 0.208 0.343 !       0.80 eA-3
Q198 0.310 0.875 0.421 !       0.80 eA-3
Q199 0.300 0.562 0.361 !       0.79 eA-3
;
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         21972
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13290
_reflns_number_total             21972
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01577_si_002.cif
_cod_data_source_block           1-jm118b_sq
_cod_original_cell_volume        5837.9(4)
_cod_database_code               4518014
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.946
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21014(3) 0.57404(2) 0.92741(2) 0.03601(12) Uani 1 1 d . . . . .
Ru2 Ru 0.24587(4) 0.57182(2) 0.73960(2) 0.04321(13) Uani 1 1 d . . . . .
N1 N 0.1556(3) 0.6010(2) 0.8346(2) 0.0384(10) Uani 1 1 d . . . . .
N2 N 0.1638(3) 0.5970(2) 0.7742(2) 0.0358(10) Uani 1 1 d . . . . .
N3 N 0.1163(3) 0.6001(2) 0.9387(2) 0.0425(11) Uani 1 1 d . . . . .
N4 N 0.2283(3) 0.5536(2) 1.0266(2) 0.0430(11) Uani 1 1 d . . . . .
N5 N 0.1617(3) 0.5864(2) 0.6541(2) 0.0470(12) Uani 1 1 d . . . . .
N6 N 0.2971(4) 0.5506(3) 0.6703(3) 0.0573(14) Uani 1 1 d . . . . .
O1 O 0.3145(3) 0.5451(2) 0.92445(19) 0.0444(9) Uani 1 1 d . . . . .
O2 O 0.3422(3) 0.5529(2) 0.8269(2) 0.0578(11) Uani 1 1 d . . . . .
C1 C 0.0458(4) 0.6312(3) 0.7568(3) 0.0422(13) Uani 1 1 d . . . . .
C2 C 0.0848(4) 0.6216(3) 0.8254(3) 0.0403(13) Uani 1 1 d . . . . .
C3 C 0.0986(4) 0.6147(3) 0.7259(3) 0.0437(13) Uani 1 1 d . . . . .
C4 C -0.0326(4) 0.6538(4) 0.7239(3) 0.0578(16) Uani 1 1 d . . . . .
H4A H -0.0939 0.6091 0.7076 0.087 Uiso 1 1 calc R U . . .
H4B H -0.0286 0.6744 0.6833 0.087 Uiso 1 1 calc R U . . .
H4C H -0.0263 0.6927 0.7594 0.087 Uiso 1 1 calc R U . . .
C5 C 0.0620(4) 0.6223(3) 0.8858(3) 0.0390(12) Uani 1 1 d . . . . .
C6 C -0.0043(4) 0.6405(3) 0.8947(3) 0.0505(14) Uani 1 1 d . . . . .
H6 H -0.0421 0.6564 0.8585 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0152(4) 0.6353(3) 0.9565(3) 0.0542(16) Uani 1 1 d . . . . .
H7 H -0.0602 0.6478 0.9631 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0404(4) 0.6117(3) 1.0088(3) 0.0538(17) Uani 1 1 d . . . . .
H8 H 0.0326 0.6073 1.0510 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1067(4) 0.5945(3) 0.9998(3) 0.0397(13) Uani 1 1 d . . . . .
C10 C 0.1699(4) 0.5670(3) 1.0492(3) 0.0458(14) Uani 1 1 d . . . . .
C11 C 0.1722(5) 0.5556(3) 1.1154(3) 0.0607(18) Uani 1 1 d . . . . .
H11 H 0.1305 0.5640 1.1305 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2366(6) 0.5320(4) 1.1580(3) 0.0658(19) Uani 1 1 d . . . . .
H12 H 0.2408 0.5252 1.2034 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2939(5) 0.5185(4) 1.1336(3) 0.0619(17) Uani 1 1 d . . . . .
H13 H 0.3380 0.5020 1.1622 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2879(5) 0.5287(3) 1.0688(3) 0.0515(15) Uani 1 1 d . . . . .
H14 H 0.3273 0.5179 1.0525 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0943(4) 0.6071(3) 0.6550(3) 0.0435(13) Uani 1 1 d . . . . .
C16 C 0.0335(5) 0.6161(4) 0.5926(3) 0.0569(16) Uani 1 1 d . . . . .
H16 H -0.0137 0.6301 0.5924 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0433(6) 0.6041(4) 0.5309(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.0016 0.6091 0.4880 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1111(5) 0.5855(4) 0.5309(3) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.1186 0.5796 0.4887 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1705(5) 0.5750(3) 0.5930(3) 0.0566(17) Uani 1 1 d . . . . .
C20 C 0.2467(5) 0.5538(3) 0.6030(3) 0.0609(18) Uani 1 1 d . . . . .
C21 C 0.2688(7) 0.5363(4) 0.5484(4) 0.080(2) Uani 1 1 d . . . . .
H21 H 0.2323 0.5368 0.5012 0.096 Uiso 1 1 calc R U . . .
C22 C 0.3421(9) 0.5184(6) 0.5623(5) 0.104(3) Uani 1 1 d . . . . .
H22 H 0.3561 0.5055 0.5251 0.125 Uiso 1 1 calc R U . . .
C23 C 0.3947(7) 0.5193(5) 0.6307(5) 0.088(3) Uani 1 1 d . . . . .
H23 H 0.4484 0.5101 0.6422 0.106 Uiso 1 1 calc R U . . .
C24 C 0.3693(6) 0.5339(4) 0.6833(4) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.4045 0.5319 0.7303 0.087 Uiso 1 1 calc R U . . .
C25 C 0.3572(5) 0.5400(3) 0.8888(3) 0.0529(15) Uani 1 1 d . . . . .
C26 C 0.4341(6) 0.5153(5) 0.9210(4) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.4939 0.5599 0.9522 0.127 Uiso 1 1 calc R U . . .
H26B H 0.4414 0.4912 0.8829 0.127 Uiso 1 1 calc R U . . .
H26C H 0.4169 0.4789 0.9488 0.127 Uiso 1 1 calc R U . . .
N11 N 0.3157(3) 0.6860(2) 0.9731(2) 0.0400(10) Uani 1 1 d . . . . .
C30 C 0.3762(4) 0.7146(3) 0.9439(3) 0.0462(13) Uani 1 1 d . . . . .
H30 H 0.3658 0.6840 0.9020 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4512(4) 0.7855(3) 0.9722(3) 0.0430(13) Uani 1 1 d . . . . .
H31 H 0.4919 0.8032 0.9502 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4681(4) 0.8321(3) 1.0339(3) 0.0398(12) Uani 1 1 d . . . . .
C33 C 0.4060(4) 0.8029(3) 1.0628(3) 0.0468(14) Uani 1 1 d . . . . .
H33 H 0.4135 0.8329 1.1038 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3320(4) 0.7294(3) 1.0319(3) 0.0470(14) Uani 1 1 d . . . . .
H34 H 0.2917 0.7096 1.0539 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5437(4) 0.9129(3) 1.0627(3) 0.0446(13) Uani 1 1 d . . . . .
C36 C 0.5179(4) 0.9680(3) 1.0774(3) 0.0484(14) Uani 1 1 d . . . . .
H36 H 0.4572 0.9534 1.0755 0.058 Uiso 1 1 calc R U . . .
C37 C 0.5806(4) 1.0451(3) 1.0948(3) 0.0498(14) Uani 1 1 d . . . . .
H37 H 0.5608 1.0824 1.1024 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6715(4) 1.0679(3) 1.1013(3) 0.0534(15) Uani 1 1 d . . . . .
C39 C 0.7360(5) 1.1471(3) 1.1170(3) 0.0580(16) Uani 1 1 d . . . . .
H39 H 0.7164 1.1850 1.1230 0.070 Uiso 1 1 calc R U . . .
C40 C 0.8218(5) 1.1675(4) 1.1232(4) 0.0671(19) Uani 1 1 d . . . . .
H40 H 0.8620 1.2200 1.1315 0.081 Uiso 1 1 calc R U . . .
C41 C 0.8577(5) 1.1123(4) 1.1177(4) 0.071(2) Uani 1 1 d . . . . .
C42 C 0.9476(5) 1.1335(5) 1.1253(5) 0.091(3) Uani 1 1 d . . . . .
H42 H 0.9880 1.1857 1.1329 0.110 Uiso 1 1 calc R U . . .
C43 C 0.9799(7) 1.0819(6) 1.1221(7) 0.127(4) Uani 1 1 d . . . . .
H43 H 1.0439 1.0987 1.1307 0.152 Uiso 1 1 calc R U . . .
C44 C 0.9202(5) 1.0027(5) 1.1061(5) 0.107(3) Uani 1 1 d . . . . .
H44 H 0.9436 0.9667 1.1032 0.128 Uiso 1 1 calc R U . . .
C45 C 0.8261(5) 0.9783(4) 1.0948(4) 0.070(2) Uani 1 1 d . . . . .
C46 C 0.7597(5) 0.8994(4) 1.0769(4) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.7801 0.8617 1.0721 0.088 Uiso 1 1 calc R U . . .
C47 C 0.6704(4) 0.8769(3) 1.0666(3) 0.0529(15) Uani 1 1 d . . . . .
H47 H 0.6290 0.8242 1.0553 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6368(4) 0.9327(3) 1.0728(3) 0.0435(13) Uani 1 1 d . . . . .
C49 C 0.7008(4) 1.0110(3) 1.0917(3) 0.0462(13) Uani 1 1 d . . . . .
C50 C 0.7935(4) 1.0349(3) 1.1014(4) 0.0606(17) Uani 1 1 d . . . . .
N12 N 0.3461(3) 0.6861(2) 0.7686(2) 0.0442(11) Uani 1 1 d D . . . .
C60 C 0.4404(4) 0.7061(3) 0.8003(3) 0.0456(13) Uani 1 1 d D . . . .
H60 H 0.4596 0.6673 0.8106 0.055 Uiso 1 1 calc R U . . .
C61 C 0.5103(4) 0.7807(3) 0.8185(3) 0.0477(14) Uani 1 1 d D . . . .
H61 H 0.5754 0.7920 0.8409 0.057 Uiso 1 1 calc R U . . .
C62 C 0.4835(4) 0.8385(3) 0.8033(3) 0.0408(12) Uani 1 1 d D . . . .
C63 C 0.3869(4) 0.8180(3) 0.7713(3) 0.0431(13) Uani 1 1 d D . . . .
H63 H 0.3656 0.8555 0.7598 0.052 Uiso 1 1 calc R U . . .
C64 C 0.3221(4) 0.7430(3) 0.7563(3) 0.0427(13) Uani 1 1 d D . . . .
H64 H 0.2569 0.7309 0.7361 0.051 Uiso 1 1 calc R U . . .
C65 C 0.5553(4) 0.9202(3) 0.8239(3) 0.0460(13) Uani 1 1 d D . . . .
C66 C 0.6300(4) 0.9478(4) 0.8922(3) 0.0536(15) Uani 1 1 d D . . . .
H66 H 0.6374 0.9141 0.9220 0.064 Uiso 1 1 calc R U . . .
C67 C 0.6945(4) 1.0257(4) 0.9170(4) 0.0648(18) Uani 1 1 d D . . . .
H67 H 0.7432 1.0445 0.9646 0.078 Uiso 1 1 calc R U . . .
C68 C 0.6883(4) 1.0748(3) 0.8740(3) 0.0531(15) Uani 1 1 d D . . . .
C69 C 0.7545(4) 1.1566(4) 0.8989(4) 0.066(2) Uani 1 1 d D . . . .
H69 H 0.8037 1.1763 0.9462 0.080 Uiso 1 1 calc R U . . .
C70 C 0.7462(5) 1.2039(4) 0.8555(4) 0.068(2) Uani 1 1 d D . . . .
H70 H 0.7895 1.2565 0.8732 0.082 Uiso 1 1 calc R U . . .
C71 C 0.6750(5) 1.1771(3) 0.7847(4) 0.0635(18) Uani 1 1 d D . . . .
C72 C 0.6656(6) 1.2258(4) 0.7380(4) 0.078(2) Uani 1 1 d D . . . .
H72 H 0.7071 1.2787 0.7556 0.093 Uiso 1 1 calc R U . . .
C73 C 0.5981(6) 1.1984(4) 0.6682(5) 0.084(2) Uani 1 1 d D . . . .
H73 H 0.5938 1.2321 0.6379 0.101 Uiso 1 1 calc R U . . .
C74 C 0.5367(6) 1.1215(4) 0.6423(5) 0.086(2) Uani 1 1 d D . . . .
H74 H 0.4906 1.1026 0.5939 0.103 Uiso 1 1 calc R U . . .
C75 C 0.5411(5) 1.0706(3) 0.6867(3) 0.0621(17) Uani 1 1 d D . . . .
C76 C 0.4771(5) 0.9914(3) 0.6605(3) 0.0607(17) Uani 1 1 d D . . . .
H76 H 0.4307 0.9722 0.6121 0.073 Uiso 1 1 calc R U . . .
C77 C 0.4816(4) 0.9429(3) 0.7041(3) 0.0535(15) Uani 1 1 d D . . . .
H77 H 0.4387 0.8904 0.6850 0.064 Uiso 1 1 calc R U . . .
C78 C 0.5484(4) 0.9687(3) 0.7772(3) 0.0430(12) Uani 1 1 d D . . . .
C79 C 0.6154(4) 1.0482(3) 0.8036(3) 0.0482(14) Uani 1 1 d D . . . .
C80 C 0.6095(4) 1.0980(3) 0.7583(3) 0.0537(15) Uani 1 1 d D . . . .
N13 N 0.1143(3) 0.4588(2) 0.8812(2) 0.0422(11) Uani 1 1 d . . . . .
C90 C 0.0235(4) 0.4363(3) 0.8368(3) 0.0456(14) Uani 1 1 d . . . . .
H90 H 0.0029 0.4741 0.8244 0.055 Uiso 1 1 calc R U . . .
C91 C -0.0423(4) 0.3601(3) 0.8078(3) 0.0520(16) Uani 1 1 d . . . . .
H91 H -0.1063 0.3468 0.7765 0.062 Uiso 1 1 calc R U . . .
C92 C -0.0142(5) 0.3036(3) 0.8247(3) 0.0550(17) Uani 1 1 d . . . . .
C93 C 0.0802(5) 0.3273(3) 0.8687(4) 0.0587(17) Uani 1 1 d . . . . .
H93 H 0.1031 0.2907 0.8803 0.070 Uiso 1 1 calc R U . . .
C94 C 0.1426(4) 0.4048(3) 0.8967(3) 0.0490(14) Uani 1 1 d . . . . .
H94 H 0.2072 0.4197 0.9276 0.059 Uiso 1 1 calc R U . . .
C95 C -0.0863(5) 0.2220(3) 0.7905(4) 0.0635(19) Uani 1 1 d . . . . .
C96 C -0.1525(5) 0.2039(4) 0.7187(4) 0.069(2) Uani 1 1 d . . . . .
H96 H -0.1514 0.2433 0.6946 0.083 Uiso 1 1 calc R U . . .
C97 C -0.2191(5) 0.1295(4) 0.6828(4) 0.078(2) Uani 1 1 d . . . . .
H97 H -0.2617 0.1183 0.6340 0.094 Uiso 1 1 calc R U . . .
C98 C -0.2244(6) 0.0708(4) 0.7173(5) 0.074(2) Uani 1 1 d . . . . .
C99 C -0.2932(6) -0.0078(5) 0.6810(5) 0.087(3) Uani 1 1 d . . . . .
H99 H -0.3361 -0.0207 0.6320 0.104 Uiso 1 1 calc R U . . .
C100 C -0.2958(7) -0.0604(5) 0.7158(6) 0.088(3) Uani 1 1 d . . . . .
H100 H -0.3413 -0.1112 0.6902 0.106 Uiso 1 1 calc R U . . .
C101 C -0.2376(6) -0.0486(4) 0.7872(6) 0.080(2) Uani 1 1 d . . . . .
C102 C -0.2431(7) -0.1058(4) 0.8247(7) 0.096(3) Uani 1 1 d . . . . .
H102 H -0.2875 -0.1570 0.7997 0.115 Uiso 1 1 calc R U . . .
C103 C -0.1862(7) -0.0897(5) 0.8963(7) 0.094(3) Uani 1 1 d . . . . .
H103 H -0.1934 -0.1291 0.9208 0.113 Uiso 1 1 calc R U . . .
C104 C -0.1181(6) -0.0156(4) 0.9328(6) 0.096(3) Uani 1 1 d . . . . .
H104 H -0.0773 -0.0047 0.9820 0.115 Uiso 1 1 calc R U . . .
C105 C -0.1088(6) 0.0433(4) 0.8976(6) 0.081(2) Uani 1 1 d . . . . .
C106 C -0.0400(5) 0.1201(4) 0.9334(5) 0.081(2) Uani 1 1 d . . . . .
H106 H 0.0013 0.1310 0.9825 0.097 Uiso 1 1 calc R U . . .
C107 C -0.0304(5) 0.1781(4) 0.9011(4) 0.0657(19) Uani 1 1 d . . . . .
H107 H 0.0163 0.2283 0.9278 0.079 Uiso 1 1 calc R U . . .
C108 C -0.0899(5) 0.1644(4) 0.8271(5) 0.072(2) Uani 1 1 d . . . . .
C109 C -0.1607(5) 0.0882(3) 0.7881(5) 0.068(2) Uani 1 1 d . . . . .
C110 C -0.1669(6) 0.0295(4) 0.8249(5) 0.073(2) Uani 1 1 d . . . . .
N14A N 0.1452(7) 0.4538(5) 0.7071(6) 0.039(2) Uani 0.659(7) 1 d D U P A 1
C20A C 0.0497(6) 0.4280(5) 0.6757(5) 0.038(2) Uani 0.659(7) 1 d D U P A 1
H20A H 0.0247 0.4634 0.6755 0.046 Uiso 0.659(7) 1 calc R U P A 1
C21A C -0.0120(6) 0.3517(4) 0.6440(4) 0.0406(19) Uani 0.659(7) 1 d D U P A 1
H21A H -0.0783 0.3358 0.6224 0.049 Uiso 0.659(7) 1 calc R U P A 1
C22A C 0.0218(6) 0.2978(4) 0.6435(4) 0.045(2) Uani 0.659(7) 1 d D U P A 1
C23A C 0.1193(7) 0.3250(5) 0.6774(5) 0.050(2) Uani 0.659(7) 1 d D U P A 1
H23A H 0.1463 0.2908 0.6793 0.059 Uiso 0.659(7) 1 calc R U P A 1
C24A C 0.1771(7) 0.4018(4) 0.7085(5) 0.043(2) Uani 0.659(7) 1 d D U P A 1
H24A H 0.2436 0.4185 0.7322 0.051 Uiso 0.659(7) 1 calc R U P A 1
C25A C -0.0462(7) 0.2171(4) 0.6014(5) 0.057(2) Uani 0.659(7) 1 d D U P A 1
C26A C -0.1114(8) 0.2065(5) 0.5322(5) 0.076(3) Uani 0.659(7) 1 d D U P A 1
H26D H -0.1080 0.2499 0.5138 0.091 Uiso 0.659(7) 1 calc R U P A 1
C27A C -0.1814(10) 0.1350(6) 0.4888(7) 0.082(4) Uani 0.659(7) 1 d D U P A 1
H27A H -0.2262 0.1299 0.4424 0.098 Uiso 0.659(7) 1 calc R U P A 1
C28A C -0.1844(10) 0.0720(6) 0.5146(6) 0.070(3) Uani 0.659(7) 1 d D U P A 1
C29A C -0.2561(9) -0.0048(6) 0.4708(7) 0.080(3) Uani 0.659(7) 1 d D U P A 1
H29A H -0.3001 -0.0111 0.4236 0.096 Uiso 0.659(7) 1 calc R U P A 1
C30A C -0.2604(12) -0.0662(7) 0.4965(8) 0.101(4) Uani 0.659(7) 1 d D U P A 1
H30A H -0.3060 -0.1154 0.4666 0.121 Uiso 0.659(7) 1 calc R U P A 1
C31A C -0.1979(9) -0.0590(5) 0.5678(7) 0.073(3) Uani 0.659(7) 1 d D U P A 1
C32A C -0.2033(11) -0.1236(7) 0.5960(8) 0.106(4) Uani 0.659(7) 1 d D U P A 1
H32A H -0.2496 -0.1732 0.5672 0.127 Uiso 0.659(7) 1 calc R U P A 1
C33A C -0.1419(11) -0.1145(7) 0.6646(8) 0.107(4) Uani 0.659(7) 1 d D U P A 1
H33A H -0.1467 -0.1581 0.6829 0.129 Uiso 0.659(7) 1 calc R U P A 1
C34A C -0.0728(12) -0.0434(7) 0.7082(8) 0.102(4) Uani 0.659(7) 1 d D U P A 1
H34A H -0.0312 -0.0388 0.7557 0.123 Uiso 0.659(7) 1 calc R U P A 1
C35A C -0.0639(9) 0.0231(6) 0.6820(7) 0.078(3) Uani 0.659(7) 1 d D U P A 1
C36A C 0.0092(11) 0.0972(7) 0.7250(7) 0.078(4) Uani 0.659(7) 1 d D U P A 1
H36A H 0.0559 0.1026 0.7707 0.093 Uiso 0.659(7) 1 calc R U P A 1
C37A C 0.0113(8) 0.1605(5) 0.6995(5) 0.062(3) Uani 0.659(7) 1 d D U P A 1
H37A H 0.0528 0.2095 0.7311 0.075 Uiso 0.659(7) 1 calc R U P A 1
C38A C -0.0461(14) 0.1546(5) 0.6285(7) 0.060(4) Uani 0.659(7) 1 d D U P A 1
C39A C -0.1200(7) 0.0778(5) 0.5840(5) 0.062(2) Uani 0.659(7) 1 d D U P A 1
C40A C -0.1265(8) 0.0142(5) 0.6117(6) 0.073(3) Uani 0.659(7) 1 d D U P A 1
N14B N 0.1821(14) 0.4589(10) 0.7170(15) 0.053(5) Uani 0.341(7) 1 d D U P A 2
C20B C 0.0872(15) 0.4208(9) 0.6922(13) 0.053(5) Uani 0.341(7) 1 d D U P A 2
H20B H 0.0516 0.4489 0.6816 0.064 Uiso 0.341(7) 1 calc R U P A 2
C21B C 0.0392(14) 0.3423(9) 0.6814(12) 0.064(5) Uani 0.341(7) 1 d D U P A 2
H21B H -0.0274 0.3181 0.6654 0.077 Uiso 0.341(7) 1 calc R U P A 2
C22B C 0.0896(13) 0.2996(8) 0.6943(13) 0.072(5) Uani 0.341(7) 1 d D U P A 2
C23B C 0.1885(13) 0.3397(9) 0.7275(13) 0.076(6) Uani 0.341(7) 1 d D U P A 2
H23B H 0.2263 0.3138 0.7434 0.092 Uiso 0.341(7) 1 calc R U P A 2
C24B C 0.2299(15) 0.4176(9) 0.7366(13) 0.062(5) Uani 0.341(7) 1 d D U P A 2
H24B H 0.2970 0.4439 0.7584 0.074 Uiso 0.341(7) 1 calc R U P A 2
C25B C 0.0488(12) 0.2173(8) 0.6939(10) 0.072(5) Uani 0.341(7) 1 d D U P A 2
C26B C 0.0874(15) 0.1948(10) 0.7553(11) 0.086(6) Uani 0.341(7) 1 d D U P A 2
H26E H 0.1382 0.2326 0.7968 0.103 Uiso 0.341(7) 1 calc R U P A 2
C27B C 0.0539(18) 0.1183(10) 0.7580(14) 0.101(9) Uani 0.341(7) 1 d D U P A 2
H27B H 0.0872 0.1043 0.7985 0.122 Uiso 0.341(7) 1 calc R U P A 2
C28B C -0.0268(18) 0.0635(12) 0.7022(13) 0.106(9) Uani 0.341(7) 1 d D U P A 2
C29B C -0.066(4) -0.0181(14) 0.700(2) 0.24(3) Uani 0.341(7) 1 d D U P A 2
H29B H -0.0338 -0.0354 0.7385 0.284 Uiso 0.341(7) 1 calc R U P A 2
C30B C -0.147(2) -0.0687(14) 0.6446(16) 0.148(10) Uani 0.341(7) 1 d D U P A 2
H30B H -0.1765 -0.1195 0.6479 0.177 Uiso 0.341(7) 1 calc R U P A 2
C31B C -0.190(4) -0.0484(13) 0.5812(19) 0.17(2) Uani 0.341(7) 1 d D U P A 2
C32B C -0.268(2) -0.1043(15) 0.5194(17) 0.163(12) Uani 0.341(7) 1 d D U P A 2
H32B H -0.2927 -0.1563 0.5207 0.196 Uiso 0.341(7) 1 calc R U P A 2
C33B C -0.309(3) -0.0841(17) 0.4580(19) 0.179(14) Uani 0.341(7) 1 d D U P A 2
H33B H -0.3665 -0.1204 0.4194 0.215 Uiso 0.341(7) 1 calc R U P A 2
C34B C -0.265(5) -0.010(2) 0.453(2) 0.29(4) Uani 0.341(7) 1 d D U P A 2
H34B H -0.2906 0.0036 0.4100 0.342 Uiso 0.341(7) 1 calc R U P A 2
C35B C -0.183(2) 0.0469(13) 0.5126(13) 0.115(8) Uani 0.341(7) 1 d D U P A 2
C36B C -0.145(2) 0.1254(14) 0.5103(15) 0.131(11) Uani 0.341(7) 1 d D U P A 2
H36B H -0.1732 0.1398 0.4681 0.157 Uiso 0.341(7) 1 calc R U P A 2
C37B C -0.0690(19) 0.1795(12) 0.5691(12) 0.104(7) Uani 0.341(7) 1 d D U P A 2
H37B H -0.0380 0.2294 0.5643 0.124 Uiso 0.341(7) 1 calc R U P A 2
C38B C -0.035(3) 0.1637(10) 0.6365(15) 0.089(11) Uani 0.341(7) 1 d D U P A 2
C39B C -0.0681(13) 0.0832(8) 0.6377(10) 0.084(5) Uani 0.341(7) 1 d D U P A 2
C40B C -0.1495(17) 0.0293(11) 0.5783(12) 0.112(8) Uani 0.341(7) 1 d D U P A 2
P1 P 0.21743(15) 0.57619(10) 0.35190(8) 0.0716(6) Uani 1 1 d . . . . .
F11 F 0.2926(5) 0.6120(4) 0.3238(3) 0.160(3) Uani 1 1 d . . . . .
F12 F 0.2041(7) 0.6501(3) 0.3438(3) 0.168(4) Uani 1 1 d . . . . .
F13 F 0.2986(4) 0.6189(3) 0.4314(2) 0.1077(19) Uani 1 1 d . . . . .
F14 F 0.2374(4) 0.5062(3) 0.3611(3) 0.1095(18) Uani 1 1 d . . . . .
F15 F 0.1385(3) 0.5326(2) 0.27229(19) 0.0801(12) Uani 1 1 d . . . . .
F16 F 0.1407(3) 0.5432(3) 0.3790(2) 0.1033(16) Uani 1 1 d . . . . .
P2 P 0.69246(19) 0.67940(12) 0.94017(13) 0.0851(6) Uani 1 1 d . . . . .
F21 F 0.7018(4) 0.7377(3) 0.8911(4) 0.1202(19) Uani 1 1 d . . . . .
F22 F 0.7727(4) 0.7438(3) 1.0089(4) 0.132(2) Uani 1 1 d . . . . .
F23 F 0.6152(4) 0.6975(3) 0.9500(3) 0.1055(16) Uani 1 1 d . . . . .
F24 F 0.6117(4) 0.6138(3) 0.8696(3) 0.1045(16) Uani 1 1 d . . . . .
F25 F 0.7694(4) 0.6615(3) 0.9294(3) 0.1165(18) Uani 1 1 d . . . . .
F26 F 0.6798(4) 0.6190(3) 0.9862(3) 0.1042(16) 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'
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
_geom_angle_publ_flag
N3 Ru1 N1 78.91(18) . . ?
N3 Ru1 N4 80.32(19) . . ?
N1 Ru1 N4 159.19(19) . . ?
N3 Ru1 N11 92.27(18) . . ?
N1 Ru1 N11 90.41(16) . . ?
N4 Ru1 N11 91.70(16) . . ?
N3 Ru1 N13 93.35(18) . . ?
N1 Ru1 N13 91.16(17) . . ?
N4 Ru1 N13 88.76(16) . . ?
N11 Ru1 N13 174.37(19) . . ?
N3 Ru1 O1 175.00(16) . . ?
N1 Ru1 O1 106.07(16) . . ?
N4 Ru1 O1 94.71(17) . . ?
N11 Ru1 O1 87.28(17) . . ?
N13 Ru1 O1 87.09(17) . . ?
N5 Ru2 N14B 98.8(8) . . ?
N5 Ru2 N2 78.57(19) . . ?
N14B Ru2 N2 101.0(6) . . ?
N5 Ru2 N6 80.4(2) . . ?
N14B Ru2 N6 81.7(7) . . ?
N2 Ru2 N6 158.9(2) . . ?
N5 Ru2 N12 91.23(18) . . ?
N14B Ru2 N12 164.1(6) . . ?
N2 Ru2 N12 93.05(17) . . ?
N6 Ru2 N12 87.87(19) . . ?
N5 Ru2 O2 174.92(19) . . ?
N14B Ru2 O2 79.9(7) . . ?
N2 Ru2 O2 106.48(16) . . ?
N6 Ru2 O2 94.6(2) . . ?
N12 Ru2 O2 89.02(18) . . ?
N5 Ru2 N14A 88.4(3) . . ?
N2 Ru2 N14A 89.0(3) . . ?
N6 Ru2 N14A 89.9(3) . . ?
N12 Ru2 N14A 177.8(3) . . ?
O2 Ru2 N14A 91.2(3) . . ?
N2 N1 C2 108.2(4) . . ?
N2 N1 Ru1 135.8(4) . . ?
C2 N1 Ru1 115.5(3) . . ?
N1 N2 C3 108.6(5) . . ?
N1 N2 Ru2 135.7(4) . . ?
C3 N2 Ru2 115.7(3) . . ?
C9 N3 C5 121.9(5) . . ?
C9 N3 Ru1 118.0(4) . . ?
C5 N3 Ru1 120.1(3) . . ?
C14 N4 C10 118.5(5) . . ?
C14 N4 Ru1 128.4(4) . . ?
C10 N4 Ru1 113.1(4) . . ?
C19 N5 C15 120.8(5) . . ?
C19 N5 Ru2 118.5(5) . . ?
C15 N5 Ru2 120.7(3) . . ?
C24 N6 C20 118.9(6) . . ?
C24 N6 Ru2 128.7(5) . . ?
C20 N6 Ru2 112.4(5) . . ?
C25 O1 Ru1 144.8(4) . . ?
C25 O2 Ru2 142.5(4) . . ?
C2 C1 C3 102.7(5) . . ?
C2 C1 C4 128.7(5) . . ?
C3 C1 C4 128.7(5) . . ?
N1 C2 C1 110.5(5) . . ?
N1 C2 C5 114.6(5) . . ?
C1 C2 C5 134.6(6) . . ?
N2 C3 C1 110.0(5) . . ?
N2 C3 C15 114.8(5) . . ?
C1 C3 C15 135.0(6) . . ?
N3 C5 C6 119.3(5) . . ?
N3 C5 C2 110.8(5) . . ?
C6 C5 C2 129.9(5) . . ?
C7 C6 C5 119.8(6) . . ?
C6 C7 C8 119.5(6) . . ?
C9 C8 C7 120.3(5) . . ?
N3 C9 C8 119.2(5) . . ?
N3 C9 C10 113.4(5) . . ?
C8 C9 C10 127.3(5) . . ?
N4 C10 C11 120.7(6) . . ?
N4 C10 C9 115.1(5) . . ?
C11 C10 C9 124.1(6) . . ?
C12 C11 C10 118.9(7) . . ?
C13 C12 C11 119.0(6) . . ?
C14 C13 C12 120.2(7) . . ?
N4 C14 C13 122.7(6) . . ?
N5 C15 C16 119.8(5) . . ?
N5 C15 C3 110.1(5) . . ?
C16 C15 C3 130.1(6) . . ?
C17 C16 C15 118.7(7) . . ?
C18 C17 C16 121.1(7) . . ?
C17 C18 C19 120.0(6) . . ?
N5 C19 C18 119.5(7) . . ?
N5 C19 C20 112.6(6) . . ?
C18 C19 C20 127.8(6) . . ?
N6 C20 C21 119.6(7) . . ?
N6 C20 C19 116.0(5) . . ?
C21 C20 C19 124.4(7) . . ?
C22 C21 C20 120.8(8) . . ?
C21 C22 C23 118.7(7) . . ?
C22 C23 C24 119.5(9) . . ?
N6 C24 C23 122.4(7) . . ?
O1 C25 O2 127.0(6) . . ?
O1 C25 C26 117.3(6) . . ?
O2 C25 C26 115.7(6) . . ?
C34 N11 C30 117.5(4) . . ?
C34 N11 Ru1 124.2(4) . . ?
C30 N11 Ru1 118.1(3) . . ?
N11 C30 C31 122.9(5) . . ?
C30 C31 C32 119.9(5) . . ?
C33 C32 C31 116.8(5) . . ?
C33 C32 C35 121.1(5) . . ?
C31 C32 C35 121.8(5) . . ?
C32 C33 C34 120.2(5) . . ?
N11 C34 C33 122.6(5) . . ?
C36 C35 C48 120.9(5) . . ?
C36 C35 C32 117.2(5) . . ?
C48 C35 C32 121.8(5) . . ?
C35 C36 C37 120.4(6) . . ?
C38 C37 C36 120.9(6) . . ?
C37 C38 C49 118.7(5) . . ?
C37 C38 C39 121.6(6) . . ?
C49 C38 C39 119.6(6) . . ?
C40 C39 C38 120.7(7) . . ?
C39 C40 C41 122.3(6) . . ?
C42 C41 C50 120.9(7) . . ?
C42 C41 C40 122.5(7) . . ?
C50 C41 C40 116.5(6) . . ?
C43 C42 C41 121.5(8) . . ?
C42 C43 C44 121.3(8) . . ?
C45 C44 C43 119.1(9) . . ?
C44 C45 C46 123.2(8) . . ?
C44 C45 C50 118.9(7) . . ?
C46 C45 C50 117.9(6) . . ?
C47 C46 C45 122.7(7) . . ?
C46 C47 C48 120.1(6) . . ?
C35 C48 C49 118.2(5) . . ?
C35 C48 C47 123.0(5) . . ?
C49 C48 C47 118.7(5) . . ?
C50 C49 C48 121.5(5) . . ?
C50 C49 C38 118.0(5) . . ?
C48 C49 C38 120.5(5) . . ?
C49 C50 C41 122.7(6) . . ?
C49 C50 C45 119.0(5) . . ?
C41 C50 C45 118.3(6) . . ?
C64 N12 C60 116.3(5) . . ?
C64 N12 Ru2 122.9(4) . . ?
C60 N12 Ru2 120.8(4) . . ?
N12 C60 C61 123.5(5) . . ?
C60 C61 C62 119.1(5) . . ?
C63 C62 C61 117.3(5) . . ?
C63 C62 C65 121.0(5) . . ?
C61 C62 C65 121.6(5) . . ?
C64 C63 C62 120.0(5) . . ?
N12 C64 C63 123.8(5) . . ?
C66 C65 C78 120.2(5) . . ?
C66 C65 C62 117.4(5) . . ?
C78 C65 C62 122.4(5) . . ?
C65 C66 C67 120.0(6) . . ?
C68 C67 C66 121.2(6) . . ?
C67 C68 C79 120.2(5) . . ?
C67 C68 C69 122.2(6) . . ?
C79 C68 C69 117.5(6) . . ?
C70 C69 C68 121.0(6) . . ?
C69 C70 C71 121.5(6) . . ?
C70 C71 C72 122.4(6) . . ?
C70 C71 C80 119.2(6) . . ?
C72 C71 C80 118.3(7) . . ?
C73 C72 C71 121.9(6) . . ?
C72 C73 C74 119.5(7) . . ?
C73 C74 C75 121.2(8) . . ?
C80 C75 C74 119.8(6) . . ?
C80 C75 C76 118.8(6) . . ?
C74 C75 C76 121.4(6) . . ?
C77 C76 C75 120.8(6) . . ?
C76 C77 C78 122.1(6) . . ?
C65 C78 C77 123.7(5) . . ?
C65 C78 C79 118.7(5) . . ?
C77 C78 C79 117.5(5) . . ?
C68 C79 C80 120.8(5) . . ?
C68 C79 C78 119.4(5) . . ?
C80 C79 C78 119.8(5) . . ?
C75 C80 C79 120.9(5) . . ?
C75 C80 C71 119.2(6) . . ?
C79 C80 C71 119.9(6) . . ?
C90 N13 C94 117.8(5) . . ?
C90 N13 Ru1 121.9(4) . . ?
C94 N13 Ru1 120.4(4) . . ?
N13 C90 C91 122.9(6) . . ?
C92 C91 C90 119.9(6) . . ?
C93 C92 C91 116.7(5) . . ?
C93 C92 C95 124.7(7) . . ?
C91 C92 C95 118.5(6) . . ?
C92 C93 C94 120.6(6) . . ?
N13 C94 C93 122.1(6) . . ?
C108 C95 C96 119.7(6) . . ?
C108 C95 C92 122.7(7) . . ?
C96 C95 C92 117.6(6) . . ?
C97 C96 C95 121.0(8) . . ?
C96 C97 C98 120.8(8) . . ?
C109 C98 C97 118.6(7) . . ?
C109 C98 C99 119.3(8) . . ?
C97 C98 C99 122.1(9) . . ?
C100 C99 C98 119.6(10) . . ?
C99 C100 C101 125.5(8) . . ?
C100 C101 C102 124.8(9) . . ?
C100 C101 C110 116.2(8) . . ?
C102 C101 C110 119.0(10) . . ?
C103 C102 C101 121.9(8) . . ?
C102 C103 C104 119.6(9) . . ?
C103 C104 C105 120.6(10) . . ?
C110 C105 C104 121.5(8) . . ?
C110 C105 C106 116.4(8) . . ?
C104 C105 C106 122.2(10) . . ?
C107 C106 C105 123.4(9) . . ?
C106 C107 C108 120.4(7) . . ?
C95 C108 C107 123.7(6) . . ?
C95 C108 C109 117.5(8) . . ?
C107 C108 C109 118.8(7) . . ?
C98 C109 C110 119.4(7) . . ?
C98 C109 C108 122.4(7) . . ?
C110 C109 C108 118.2(8) . . ?
C105 C110 C109 122.8(7) . . ?
C105 C110 C101 117.3(8) . . ?
C109 C110 C101 119.9(9) . . ?
C24A N14A C20A 116.9(8) . . ?
C24A N14A Ru2 118.1(7) . . ?
C20A N14A Ru2 124.3(6) . . ?
N14A C20A C21A 122.0(9) . . ?
C20A C21A C22A 120.9(8) . . ?
C23A C22A C21A 116.3(7) . . ?
C23A C22A C25A 123.9(8) . . ?
C21A C22A C25A 119.5(8) . . ?
C24A C23A C22A 120.0(9) . . ?
N14A C24A C23A 123.8(9) . . ?
C38A C25A C26A 119.9(8) . . ?
C38A C25A C22A 123.1(8) . . ?
C26A C25A C22A 117.0(8) . . ?
C25A C26A C27A 122.8(10) . . ?
C28A C27A C26A 118.7(11) . . ?
C27A C28A C39A 122.0(10) . . ?
C27A C28A C29A 120.9(10) . . ?
C39A C28A C29A 117.1(10) . . ?
C30A C29A C28A 120.8(12) . . ?
C29A C30A C31A 121.3(12) . . ?
C40A C31A C32A 118.7(12) . . ?
C40A C31A C30A 119.6(10) . . ?
C32A C31A C30A 121.7(11) . . ?
C33A C32A C31A 120.0(12) . . ?
C32A C33A C34A 121.9(13) . . ?
C33A C34A C35A 120.1(13) . . ?
C40A C35A C34A 118.3(11) . . ?
C40A C35A C36A 120.2(10) . . ?
C34A C35A C36A 121.4(11) . . ?
C37A C36A C35A 119.6(12) . . ?
C36A C37A C38A 122.0(10) . . ?
C25A C38A C37A 123.4(9) . . ?
C25A C38A C39A 118.6(10) . . ?
C37A C38A C39A 117.3(8) . . ?
C40A C39A C28A 122.0(9) . . ?
C40A C39A C38A 120.1(9) . . ?
C28A C39A C38A 117.9(9) . . ?
C39A C40A C35A 120.0(9) . . ?
C39A C40A C31A 119.0(10) . . ?
C35A C40A C31A 121.0(10) . . ?
C24B N14B C20B 116.1(16) . . ?
C24B N14B Ru2 122.7(14) . . ?
C20B N14B Ru2 120.2(12) . . ?
N14B C20B C21B 123.1(17) . . ?
C20B C21B C22B 119.4(15) . . ?
C21B C22B C23B 117.3(13) . . ?
C21B C22B C25B 124.5(14) . . ?
C23B C22B C25B 116.1(14) . . ?
C24B C23B C22B 118.5(16) . . ?
N14B C24B C23B 124.7(17) . . ?
C26B C25B C38B 118.9(14) . . ?
C26B C25B C22B 119.4(14) . . ?
C38B C25B C22B 121.2(14) . . ?
C25B C26B C27B 122.3(16) . . ?
C28B C27B C26B 120.1(18) . . ?
C27B C28B C39B 119.4(17) . . ?
C27B C28B C29B 123.6(17) . . ?
C39B C28B C29B 116.2(17) . . ?
C30B C29B C28B 121(2) . . ?
C29B C30B C31B 122(2) . . ?
C30B C31B C32B 121.5(19) . . ?
C30B C31B C40B 119.0(17) . . ?
C32B C31B C40B 119.5(18) . . ?
C33B C32B C31B 121(2) . . ?
C32B C33B C34B 119(2) . . ?
C33B C34B C35B 121(2) . . ?
C40B C35B C34B 119.7(19) . . ?
C40B C35B C36B 118.3(17) . . ?
C34B C35B C36B 120.8(19) . . ?
C37B C36B C35B 119.9(19) . . ?
C36B C37B C38B 122.3(19) . . ?
C25B C38B C37B 121(2) . . ?
C25B C38B C39B 118.5(17) . . ?
C37B C38B C39B 116.6(17) . . ?
C40B C39B C28B 122.0(14) . . ?
C40B C39B C38B 118.1(14) . . ?
C28B C39B C38B 119.1(14) . . ?
C35B C40B C39B 121.5(16) . . ?
C35B C40B C31B 118.4(16) . . ?
C39B C40B C31B 119.2(16) . . ?
F14 P1 F16 89.7(3) . . ?
F14 P1 F11 92.8(4) . . ?
F16 P1 F11 177.4(5) . . ?
F14 P1 F12 176.3(4) . . ?
F16 P1 F12 93.4(5) . . ?
F11 P1 F12 84.0(5) . . ?
F14 P1 F15 90.5(3) . . ?
F16 P1 F15 89.7(3) . . ?
F11 P1 F15 89.8(3) . . ?
F12 P1 F15 91.5(3) . . ?
F14 P1 F13 88.2(3) . . ?
F16 P1 F13 91.5(3) . . ?
F11 P1 F13 89.1(3) . . ?
F12 P1 F13 89.8(3) . . ?
F15 P1 F13 178.2(3) . . ?
F22 P2 F26 90.7(4) . . ?
F22 P2 F23 90.6(3) . . ?
F26 P2 F23 90.3(3) . . ?
F22 P2 F25 89.8(4) . . ?
F26 P2 F25 90.2(3) . . ?
F23 P2 F25 179.3(4) . . ?
F22 P2 F21 91.6(4) . . ?
F26 P2 F21 177.7(4) . . ?
F23 P2 F21 89.5(3) . . ?
F25 P2 F21 90.0(3) . . ?
F22 P2 F24 179.1(4) . . ?
F26 P2 F24 89.7(3) . . ?
F23 P2 F24 90.2(3) . . ?
F25 P2 F24 89.4(3) . . ?
F21 P2 F24 88.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 1.958(5) . ?
Ru1 N1 2.016(4) . ?
Ru1 N4 2.074(4) . ?
Ru1 N11 2.085(4) . ?
Ru1 N13 2.095(4) . ?
Ru1 O1 2.100(4) . ?
Ru2 N5 1.944(5) . ?
Ru2 N14B 1.986(18) . ?
Ru2 N2 2.013(4) . ?
Ru2 N6 2.066(5) . ?
Ru2 N12 2.098(4) . ?
Ru2 O2 2.110(4) . ?
Ru2 N14A 2.148(9) . ?
N1 N2 1.329(5) . ?
N1 C2 1.375(7) . ?
N2 C3 1.367(7) . ?
N3 C9 1.361(6) . ?
N3 C5 1.368(7) . ?
N4 C14 1.347(8) . ?
N4 C10 1.362(7) . ?
N5 C19 1.364(7) . ?
N5 C15 1.372(8) . ?
N6 C24 1.335(9) . ?
N6 C20 1.365(8) . ?
O1 C25 1.257(7) . ?
O2 C25 1.286(7) . ?
C1 C2 1.395(7) . ?
C1 C3 1.416(8) . ?
C1 C4 1.507(9) . ?
C2 C5 1.466(7) . ?
C3 C15 1.459(7) . ?
C5 C6 1.388(8) . ?
C6 C7 1.386(8) . ?
C7 C8 1.389(9) . ?
C8 C9 1.380(9) . ?
C9 C10 1.482(9) . ?
C10 C11 1.410(8) . ?
C11 C12 1.387(10) . ?
C12 C13 1.369(10) . ?
C13 C14 1.359(8) . ?
C15 C16 1.398(8) . ?
C16 C17 1.388(9) . ?
C17 C18 1.348(11) . ?
C18 C19 1.398(10) . ?
C19 C20 1.465(10) . ?
C20 C21 1.404(9) . ?
C21 C22 1.364(13) . ?
C22 C23 1.365(12) . ?
C23 C24 1.388(10) . ?
C25 C26 1.511(10) . ?
N11 C34 1.325(7) . ?
N11 C30 1.358(7) . ?
C30 C31 1.366(7) . ?
C31 C32 1.402(7) . ?
C32 C33 1.378(8) . ?
C32 C35 1.498(7) . ?
C33 C34 1.395(7) . ?
C35 C36 1.382(8) . ?
C35 C48 1.410(8) . ?
C36 C37 1.396(8) . ?
C37 C38 1.390(8) . ?
C38 C49 1.430(9) . ?
C38 C39 1.440(8) . ?
C39 C40 1.315(9) . ?
C40 C41 1.460(10) . ?
C41 C42 1.370(10) . ?
C41 C50 1.410(9) . ?
C42 C43 1.342(13) . ?
C43 C44 1.422(13) . ?
C44 C45 1.406(10) . ?
C45 C46 1.439(10) . ?
C45 C50 1.450(10) . ?
C46 C47 1.338(9) . ?
C47 C48 1.447(8) . ?
C48 C49 1.417(7) . ?
C49 C50 1.395(9) . ?
N12 C64 1.342(7) . ?
N12 C60 1.361(7) . ?
C60 C61 1.394(7) . ?
C61 C62 1.398(7) . ?
C62 C63 1.393(7) . ?
C62 C65 1.499(7) . ?
C63 C64 1.381(7) . ?
C65 C66 1.392(8) . ?
C65 C78 1.414(8) . ?
C66 C67 1.408(9) . ?
C67 C68 1.370(9) . ?
C68 C79 1.411(8) . ?
C68 C69 1.473(8) . ?
C69 C70 1.351(10) . ?
C70 C71 1.409(10) . ?
C71 C72 1.420(10) . ?
C71 C80 1.431(8) . ?
C72 C73 1.375(10) . ?
C73 C74 1.383(10) . ?
C74 C75 1.413(9) . ?
C75 C80 1.405(9) . ?
C75 C76 1.426(8) . ?
C76 C77 1.365(8) . ?
C77 C78 1.423(8) . ?
C78 C79 1.443(7) . ?
C79 C80 1.412(8) . ?
N13 C90 1.335(7) . ?
N13 C94 1.339(8) . ?
C90 C91 1.391(7) . ?
C91 C92 1.389(10) . ?
C92 C93 1.377(10) . ?
C92 C95 1.501(8) . ?
C93 C94 1.397(8) . ?
C95 C108 1.403(11) . ?
C95 C96 1.410(10) . ?
C96 C97 1.384(9) . ?
C97 C98 1.393(12) . ?
C98 C109 1.384(11) . ?
C98 C99 1.451(10) . ?
C99 C100 1.301(13) . ?
C100 C101 1.386(13) . ?
C101 C102 1.406(13) . ?
C101 C110 1.455(11) . ?
C102 C103 1.373(14) . ?
C103 C104 1.387(12) . ?
C104 C105 1.403(11) . ?
C105 C110 1.402(12) . ?
C105 C106 1.425(11) . ?
C106 C107 1.351(10) . ?
C107 C108 1.428(11) . ?
C108 C109 1.436(9) . ?
C109 C110 1.421(11) . ?
N14A C24A 1.335(11) . ?
N14A C20A 1.360(11) . ?
C20A C21A 1.384(10) . ?
C21A C22A 1.397(11) . ?
C22A C23A 1.387(12) . ?
C22A C25A 1.502(10) . ?
C23A C24A 1.382(10) . ?
C25A C38A 1.387(12) . ?
C25A C26A 1.390(12) . ?
C26A C27A 1.392(12) . ?
C27A C28A 1.374(14) . ?
C28A C39A 1.413(13) . ?
C28A C29A 1.468(12) . ?
C29A C30A 1.342(15) . ?
C30A C31A 1.423(15) . ?
C31A C40A 1.421(12) . ?
C31A C32A 1.422(14) . ?
C32A C33A 1.366(16) . ?
C33A C34A 1.385(15) . ?
C34A C35A 1.427(14) . ?
C35A C40A 1.400(13) . ?
C35A C36A 1.434(14) . ?
C36A C37A 1.379(13) . ?
C37A C38A 1.402(14) . ?
C38A C39A 1.479(11) . ?
C39A C40A 1.396(12) . ?
N14B C24B 1.342(15) . ?
N14B C20B 1.352(16) . ?
C20B C21B 1.393(15) . ?
C21B C22B 1.393(16) . ?
C22B C23B 1.401(16) . ?
C22B C25B 1.492(14) . ?
C23B C24B 1.380(15) . ?
C25B C26B 1.390(16) . ?
C25B C38B 1.398(17) . ?
C26B C27B 1.402(16) . ?
C27B C28B 1.373(17) . ?
C28B C39B 1.422(16) . ?
C28B C29B 1.473(17) . ?
C29B C30B 1.348(19) . ?
C30B C31B 1.415(19) . ?
C31B C32B 1.426(18) . ?
C31B C40B 1.429(16) . ?
C32B C33B 1.377(19) . ?
C33B C34B 1.391(19) . ?
C34B C35B 1.425(18) . ?
C35B C40B 1.398(17) . ?
C35B C36B 1.437(18) . ?
C36B C37B 1.371(17) . ?
C37B C38B 1.416(18) . ?
C38B C39B 1.467(15) . ?
C39B C40B 1.404(15) . ?
P1 F14 1.550(6) . ?
P1 F16 1.559(5) . ?
P1 F11 1.560(6) . ?
P1 F12 1.569(7) . ?
P1 F15 1.594(4) . ?
P1 F13 1.599(4) . ?
P2 F22 1.572(6) . ?
P2 F26 1.579(5) . ?
P2 F23 1.580(6) . ?
P2 F25 1.581(6) . ?
P2 F21 1.591(6) . ?
P2 F24 1.605(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 -0.024 0.003 0.500 1861 798 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.159
1 4 0 5.446
-1 0 1 1.364
0 0 1 1.084
-2 0 2 2.728
-3 0 3 4.094
-5 3 3 6.078
-4 2 4 5.310
