#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051768.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_7051768
loop_
_publ_author_name
'Wei, Qiao-Hua'
'Argent, Stephen P.'
'Adams, Harry'
'Ward, Michael D.'
_publ_section_title
;
 Post-coordination functionalisation of pyrazolyl-based ligands as a
 route to polynuclear complexes based on an inert RuIIN6 core
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              73
_journal_paper_doi               10.1039/b708572a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C34 H44 F12 N12 O2 P2 Ru'
_chemical_formula_weight         1043.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.085(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6147(16)
_cell_length_b                   10.1935(6)
_cell_length_c                   36.361(2)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.47
_cell_volume                     9166.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            53604
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10549
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+27.2979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                7236
_reflns_number_total             10549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708572a.txt
_cod_data_source_block           imw930
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7051768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.606306(12) -0.38194(3) 0.878517(8) 0.03217(10) Uani 1 1 d . . .
P1 P 0.12694(5) 0.57958(13) 0.70308(4) 0.0509(3) Uani 1 1 d . . .
P2 P 0.89218(5) 0.76967(13) 0.49772(4) 0.0537(3) Uani 1 1 d . . .
F1 F 0.08863(13) 0.6318(3) 0.72942(8) 0.0705(8) Uani 1 1 d . . .
F2 F 0.13420(15) 0.7239(4) 0.68976(13) 0.1015(13) Uani 1 1 d . . .
F3 F 0.07226(12) 0.5669(4) 0.66872(8) 0.0746(9) Uani 1 1 d . . .
F4 F 0.16082(14) 0.5218(4) 0.67648(11) 0.0967(12) Uani 1 1 d . . .
F5 F 0.11708(14) 0.4337(3) 0.71664(10) 0.0795(9) Uani 1 1 d . . .
F6 F 0.17757(15) 0.5925(4) 0.73723(12) 0.1066(13) Uani 1 1 d . . .
F7 F 0.90493(13) 0.8334(4) 0.53893(10) 0.0992(13) Uani 1 1 d . A .
F8 F 0.95526(13) 0.7523(3) 0.50156(9) 0.0743(9) Uani 1 1 d . A .
F9 F 0.8263(2) 0.8086(6) 0.49201(15) 0.0551(13) Uiso 0.592(5) 1 d PU A 1
F10 F 0.8982(2) 0.9257(6) 0.48673(16) 0.0665(15) Uiso 0.592(5) 1 d PU A 1
F11 F 0.8766(3) 0.7374(7) 0.45296(19) 0.0942(19) Uiso 0.592(5) 1 d PU A 1
F12 F 0.8828(3) 0.6314(8) 0.5083(3) 0.109(2) Uiso 0.592(5) 1 d PU A 1
F9' F 0.8340(3) 0.7532(9) 0.5010(2) 0.062(2) Uiso 0.408(5) 1 d PU A 2
F10' F 0.8866(4) 0.8638(10) 0.4683(3) 0.088(2) Uiso 0.408(5) 1 d PU A 2
F11' F 0.8820(4) 0.6405(9) 0.4706(3) 0.085(2) Uiso 0.408(5) 1 d PU A 2
F12' F 0.9046(4) 0.6477(10) 0.5333(3) 0.101(3) Uiso 0.408(5) 1 d PU A 2
O1 O 0.6567(2) -0.5121(5) 0.76849(15) 0.1078(17) Uani 1 1 d . . .
O2 O 0.79063(14) 0.4804(3) 0.57932(10) 0.0621(9) Uani 1 1 d . . .
N1 N 0.63646(14) -0.1727(4) 0.94675(10) 0.0433(8) Uani 1 1 d . . .
H1A H 0.6630 -0.1311 0.9405 0.052 Uiso 1 1 calc R . .
N2 N 0.60690(13) -0.2694(3) 0.92621(9) 0.0365(7) Uani 1 1 d . . .
N3 N 0.54550(13) -0.4606(3) 0.89726(9) 0.0351(7) Uani 1 1 d . . .
N4 N 0.57872(14) -0.5333(3) 0.84019(9) 0.0393(8) Uani 1 1 d . . .
N5 N 0.59047(16) -0.5876(4) 0.80957(10) 0.0496(9) Uani 1 1 d . . .
H5A H 0.6167 -0.5615 0.7997 0.060 Uiso 1 1 calc R . .
N6 N 0.51888(14) -0.1823(4) 0.82936(10) 0.0464(9) Uani 1 1 d . . .
H6A H 0.4907 -0.2037 0.8377 0.056 Uiso 1 1 calc R . .
N7 N 0.56760(13) -0.2394(3) 0.84068(9) 0.0369(7) Uani 1 1 d . . .
N8 N 0.66646(13) -0.3090(3) 0.85823(9) 0.0369(7) Uani 1 1 d . . .
N9 N 0.67306(13) -0.4852(3) 0.90886(9) 0.0364(7) Uani 1 1 d . . .
N10 N 0.68495(14) -0.5725(4) 0.93754(10) 0.0439(8) Uani 1 1 d . . .
H10A H 0.6610 -0.6092 0.9478 0.053 Uiso 1 1 calc R . .
N100 N 0.6122(2) 0.1346(6) 0.57633(15) 0.0833(16) Uani 1 1 d . . .
N101 N 0.5660(2) -0.2617(7) 0.63749(17) 0.0967(18) Uani 1 1 d . C .
C1 C 0.6196(2) -0.1487(5) 0.97803(13) 0.0538(12) Uani 1 1 d . . .
H1B H 0.6343 -0.0844 0.9968 0.065 Uiso 1 1 calc R . .
C2 C 0.57790(19) -0.2321(5) 0.97860(12) 0.0502(11) Uani 1 1 d . . .
H2A H 0.5583 -0.2380 0.9974 0.060 Uiso 1 1 calc R . .
C3 C 0.57069(16) -0.3057(4) 0.94564(11) 0.0364(9) Uani 1 1 d . . .
C4 C 0.53413(16) -0.4124(4) 0.92876(11) 0.0378(9) Uani 1 1 d . . .
C5 C 0.49232(18) -0.4640(5) 0.94203(13) 0.0476(11) Uani 1 1 d . . .
H5B H 0.4846 -0.4298 0.9643 0.057 Uiso 1 1 calc R . .
C6 C 0.46220(19) -0.5660(5) 0.92219(14) 0.0529(12) Uani 1 1 d . . .
H6B H 0.4333 -0.6021 0.9308 0.063 Uiso 1 1 calc R . .
C7 C 0.47392(18) -0.6156(5) 0.89012(14) 0.0510(11) Uani 1 1 d . . .
H7A H 0.4533 -0.6860 0.8765 0.061 Uiso 1 1 calc R . .
C8 C 0.51626(16) -0.5618(4) 0.87769(12) 0.0398(9) Uani 1 1 d . . .
C9 C 0.53606(17) -0.6017(4) 0.84552(12) 0.0413(9) Uani 1 1 d . . .
C10 C 0.5214(2) -0.7003(5) 0.81828(13) 0.0537(12) Uani 1 1 d . . .
H10B H 0.4932 -0.7628 0.8157 0.064 Uiso 1 1 calc R . .
C11 C 0.5566(2) -0.6872(5) 0.79619(14) 0.0589(13) Uani 1 1 d . . .
H11A H 0.5571 -0.7400 0.7748 0.071 Uiso 1 1 calc R . .
C12 C 0.5188(2) -0.0877(5) 0.80349(13) 0.0571(13) Uani 1 1 d . . .
H12A H 0.4888 -0.0342 0.7915 0.068 Uiso 1 1 calc R . .
C13 C 0.5689(2) -0.0819(5) 0.79758(13) 0.0528(12) Uani 1 1 d . . .
H13A H 0.5808 -0.0249 0.7808 0.063 Uiso 1 1 calc R . .
C14 C 0.59883(17) -0.1768(4) 0.82119(11) 0.0408(9) Uani 1 1 d . . .
C15 C 0.65511(18) -0.2174(4) 0.83054(12) 0.0415(10) Uani 1 1 d . . .
C16 C 0.6953(2) -0.1713(5) 0.81415(14) 0.0539(12) Uani 1 1 d . . .
H16A H 0.6873 -0.1081 0.7943 0.065 Uiso 1 1 calc R . .
C17 C 0.7471(2) -0.2207(6) 0.82775(15) 0.0621(14) Uani 1 1 d . . .
H17A H 0.7751 -0.1909 0.8170 0.075 Uiso 1 1 calc R . .
C18 C 0.75878(19) -0.3128(5) 0.85674(14) 0.0567(12) Uani 1 1 d . . .
H18A H 0.7945 -0.3454 0.8662 0.068 Uiso 1 1 calc R . .
C19 C 0.71734(16) -0.3563(4) 0.87165(12) 0.0416(10) Uani 1 1 d . . .
C20 C 0.72055(16) -0.4540(4) 0.90157(12) 0.0418(10) Uani 1 1 d . . .
C21 C 0.76267(18) -0.5232(5) 0.92598(13) 0.0517(11) Uani 1 1 d . . .
H21A H 0.8000 -0.5199 0.9268 0.062 Uiso 1 1 calc R . .
C22 C 0.73867(19) -0.5963(5) 0.94837(14) 0.0551(12) Uani 1 1 d . . .
H22A H 0.7566 -0.6539 0.9682 0.066 Uiso 1 1 calc R . .
C100 C 0.5230(3) 0.0087(10) 0.5713(3) 0.113(3) Uani 1 1 d . . .
H1F H 0.5019 0.0536 0.5865 0.11(3) Uiso 1 1 calc R . .
H1D H 0.5310 -0.0810 0.5808 0.26(7) Uiso 1 1 calc R . .
H1C H 0.5022 0.0061 0.5446 0.41(12) Uiso 1 1 calc R . .
C101 C 0.5733(3) 0.0791(6) 0.57445(16) 0.0687(16) Uani 1 1 d . . .
C02 C 0.5583(8) -0.4031(17) 0.7330(5) 0.096(4) Uiso 0.462(10) 1 d PU B 1
H02A H 0.5395 -0.3445 0.7124 0.144 Uiso 0.462(10) 1 calc PR B 1
H02B H 0.5557 -0.3675 0.7575 0.144 Uiso 0.462(10) 1 calc PR B 1
H02C H 0.5414 -0.4901 0.7292 0.144 Uiso 0.462(10) 1 calc PR B 1
C03 C 0.6176(9) -0.4143(19) 0.7329(5) 0.093(3) Uiso 0.462(10) 1 d PU B 1
H03A H 0.6335 -0.3252 0.7353 0.112 Uiso 0.462(10) 1 calc PR B 1
H03B H 0.6196 -0.4499 0.7079 0.112 Uiso 0.462(10) 1 calc PR B 1
C04 C 0.7028(7) -0.5340(19) 0.7636(5) 0.087(3) Uiso 0.462(10) 1 d PU B 1
H04A H 0.7252 -0.4536 0.7670 0.105 Uiso 0.462(10) 1 calc PR B 1
H04B H 0.7004 -0.5721 0.7382 0.105 Uiso 0.462(10) 1 calc PR B 1
C05 C 0.7252(7) -0.6372(18) 0.7967(5) 0.089(3) Uiso 0.462(10) 1 d PU B 1
H05A H 0.7620 -0.6630 0.7966 0.133 Uiso 0.462(10) 1 calc PR B 1
H05B H 0.7019 -0.7149 0.7927 0.133 Uiso 0.462(10) 1 calc PR B 1
H05C H 0.7256 -0.5974 0.8213 0.133 Uiso 0.462(10) 1 calc PR B 1
C02' C 0.5875(7) -0.3981(15) 0.7299(4) 0.090(3) Uiso 0.538(10) 1 d PU B 2
H02D H 0.5763 -0.3448 0.7067 0.135 Uiso 0.538(10) 1 calc PR B 2
H02E H 0.5838 -0.3465 0.7518 0.135 Uiso 0.538(10) 1 calc PR B 2
H02F H 0.5646 -0.4763 0.7272 0.135 Uiso 0.538(10) 1 calc PR B 2
C03' C 0.6482(7) -0.4408(16) 0.7361(4) 0.095(3) Uiso 0.538(10) 1 d PU B 2
H03C H 0.6532 -0.4946 0.7146 0.114 Uiso 0.538(10) 1 calc PR B 2
H03D H 0.6726 -0.3638 0.7395 0.114 Uiso 0.538(10) 1 calc PR B 2
C04' C 0.7139(6) -0.5951(16) 0.7765(5) 0.086(3) Uiso 0.538(10) 1 d PU B 2
H04C H 0.7151 -0.6460 0.7536 0.103 Uiso 0.538(10) 1 calc PR B 2
H04D H 0.7449 -0.5339 0.7825 0.103 Uiso 0.538(10) 1 calc PR B 2
C05' C 0.7171(7) -0.6911(17) 0.8112(5) 0.109(4) Uiso 0.538(10) 1 d PU B 2
H05D H 0.7507 -0.7417 0.8162 0.163 Uiso 0.538(10) 1 calc PR B 2
H05E H 0.6862 -0.7511 0.8051 0.163 Uiso 0.538(10) 1 calc PR B 2
H05F H 0.7164 -0.6399 0.8339 0.163 Uiso 0.538(10) 1 calc PR B 2
C106 C 0.7192(3) 0.3632(7) 0.5377(2) 0.102(2) Uani 1 1 d . . .
H10C H 0.6801 0.3486 0.5304 0.154 Uiso 1 1 calc R . .
H10D H 0.7378 0.2802 0.5463 0.154 Uiso 1 1 calc R . .
H10E H 0.7307 0.3964 0.5158 0.154 Uiso 1 1 calc R . .
C107 C 0.7331(3) 0.4604(8) 0.5691(2) 0.095(2) Uani 1 1 d . . .
H10F H 0.7142 0.5443 0.5607 0.113 Uiso 1 1 calc R . .
H10G H 0.7215 0.4278 0.5914 0.113 Uiso 1 1 calc R . .
C108 C 0.8071(3) 0.5828(6) 0.60691(19) 0.093(2) Uani 1 1 d . . .
H10H H 0.8001 0.5562 0.6314 0.112 Uiso 1 1 calc R . .
H10I H 0.7861 0.6635 0.5980 0.112 Uiso 1 1 calc R . .
C109 C 0.8653(3) 0.6082(7) 0.61238(19) 0.103(3) Uani 1 1 d . . .
H10J H 0.8769 0.6782 0.6312 0.154 Uiso 1 1 calc R . .
H10K H 0.8719 0.6351 0.5881 0.154 Uiso 1 1 calc R . .
H10L H 0.8858 0.5281 0.6214 0.154 Uiso 1 1 calc R . .
C110 C 0.6599(8) -0.262(3) 0.6277(6) 0.130(5) Uiso 0.482(19) 1 d PU C 1
H11B H 0.6673 -0.1698 0.6231 0.194 Uiso 0.482(19) 1 calc PR C 1
H11C H 0.6630 -0.3150 0.6059 0.194 Uiso 0.482(19) 1 calc PR C 1
H11D H 0.6861 -0.2927 0.6508 0.194 Uiso 0.482(19) 1 calc PR C 1
C10' C 0.6528(8) -0.362(3) 0.6306(6) 0.129(5) Uiso 0.518(19) 1 d PU C 2
H10M H 0.6438 -0.4531 0.6353 0.194 Uiso 0.518(19) 1 calc PR C 2
H10N H 0.6854 -0.3354 0.6500 0.194 Uiso 0.518(19) 1 calc PR C 2
H10O H 0.6595 -0.3557 0.6053 0.194 Uiso 0.518(19) 1 calc PR C 2
C111 C 0.6064(3) -0.2737(10) 0.6325(2) 0.113(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'
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
N8 Ru1 N3 177.74(13) . . ?
N8 Ru1 N9 77.19(13) . . ?
N3 Ru1 N9 102.77(13) . . ?
N8 Ru1 N7 77.13(13) . . ?
N3 Ru1 N7 102.99(13) . . ?
N9 Ru1 N7 154.20(14) . . ?
N8 Ru1 N2 105.19(13) . . ?
N3 Ru1 N2 77.07(13) . . ?
N9 Ru1 N2 90.60(13) . . ?
N7 Ru1 N2 93.77(13) . . ?
N8 Ru1 N4 100.80(13) . . ?
N3 Ru1 N4 76.94(14) . . ?
N9 Ru1 N4 93.98(13) . . ?
N7 Ru1 N4 93.15(13) . . ?
N2 Ru1 N4 153.98(14) . . ?
F6 P1 F4 92.5(2) . . ?
F6 P1 F2 91.5(2) . . ?
F4 P1 F2 91.9(2) . . ?
F6 P1 F5 89.9(2) . . ?
F4 P1 F5 89.9(2) . . ?
F2 P1 F5 177.7(2) . . ?
F6 P1 F3 177.4(2) . . ?
F4 P1 F3 90.02(19) . . ?
F2 P1 F3 89.2(2) . . ?
F5 P1 F3 89.4(2) . . ?
F6 P1 F1 90.4(2) . . ?
F4 P1 F1 176.0(2) . . ?
F2 P1 F1 90.7(2) . . ?
F5 P1 F1 87.45(17) . . ?
F3 P1 F1 86.99(17) . . ?
F10' P2 F12 147.2(6) . . ?
F10' P2 F9' 102.9(5) . . ?
F12 P2 F9' 69.7(4) . . ?
F10' P2 F7 113.0(5) . . ?
F12 P2 F7 98.6(4) . . ?
F9' P2 F7 86.4(3) . . ?
F10' P2 F8 92.4(4) . . ?
F12 P2 F8 95.7(3) . . ?
F9' P2 F8 164.4(4) . . ?
F7 P2 F8 90.46(18) . . ?
F10' P2 F11 54.8(5) . . ?
F12 P2 F11 93.1(4) . . ?
F9' P2 F11 93.8(4) . . ?
F7 P2 F11 167.6(3) . . ?
F8 P2 F11 92.6(3) . . ?
F10' P2 F11' 96.9(5) . . ?
F12 P2 F11' 51.9(4) . . ?
F9' P2 F11' 87.3(4) . . ?
F7 P2 F11' 150.0(4) . . ?
F8 P2 F11' 87.8(3) . . ?
F11 P2 F11' 42.3(4) . . ?
F10' P2 F10 33.4(4) . . ?
F12 P2 F10 175.6(4) . . ?
F9' P2 F10 106.1(4) . . ?
F7 P2 F10 80.0(3) . . ?
F8 P2 F10 88.4(2) . . ?
F11 P2 F10 88.1(3) . . ?
F11' P2 F10 129.9(4) . . ?
F10' P2 F9 81.2(4) . . ?
F12 P2 F9 91.7(4) . . ?
F9' P2 F9 22.8(3) . . ?
F7 P2 F9 88.5(2) . . ?
F8 P2 F9 172.5(3) . . ?
F11 P2 F9 86.9(3) . . ?
F11' P2 F9 96.7(4) . . ?
F10 P2 F9 84.1(3) . . ?
F10' P2 F12' 174.8(5) . . ?
F12 P2 F12' 32.5(4) . . ?
F9' P2 F12' 81.9(5) . . ?
F7 P2 F12' 69.1(4) . . ?
F8 P2 F12' 82.7(4) . . ?
F11 P2 F12' 123.3(5) . . ?
F11' P2 F12' 81.0(5) . . ?
F10 P2 F12' 147.6(4) . . ?
F9 P2 F12' 103.8(4) . . ?
C04 O1 C03' 85.1(10) . . ?
C04 O1 C04' 27.4(9) . . ?
C03' O1 C04' 111.2(10) . . ?
C04 O1 C03 112.1(11) . . ?
C03' O1 C03 27.0(8) . . ?
C04' O1 C03 137.8(9) . . ?
C108 O2 C107 112.3(5) . . ?
C1 N1 N2 110.2(4) . . ?
C1 N1 H1A 124.9 . . ?
N2 N1 H1A 124.9 . . ?
N1 N2 C3 105.9(3) . . ?
N1 N2 Ru1 138.5(3) . . ?
C3 N2 Ru1 115.3(3) . . ?
C4 N3 C8 120.7(4) . . ?
C4 N3 Ru1 119.9(3) . . ?
C8 N3 Ru1 119.4(3) . . ?
N5 N4 C9 105.7(3) . . ?
N5 N4 Ru1 138.7(3) . . ?
C9 N4 Ru1 115.7(3) . . ?
C11 N5 N4 110.4(4) . . ?
C11 N5 H5A 124.8 . . ?
N4 N5 H5A 124.8 . . ?
N7 N6 C12 111.0(4) . . ?
N7 N6 H6A 124.5 . . ?
C12 N6 H6A 124.5 . . ?
N6 N7 C14 105.2(3) . . ?
N6 N7 Ru1 139.1(3) . . ?
C14 N7 Ru1 115.6(3) . . ?
C15 N8 C19 121.0(4) . . ?
C15 N8 Ru1 119.5(3) . . ?
C19 N8 Ru1 119.5(3) . . ?
N10 N9 C20 106.0(3) . . ?
N10 N9 Ru1 137.8(3) . . ?
C20 N9 Ru1 116.0(3) . . ?
N9 N10 C22 110.7(4) . . ?
N9 N10 H10A 124.7 . . ?
C22 N10 H10A 124.7 . . ?
N1 C1 C2 108.9(4) . . ?
N1 C1 H1B 125.5 . . ?
C2 C1 H1B 125.5 . . ?
C1 C2 C3 104.6(4) . . ?
C1 C2 H2A 127.7 . . ?
C3 C2 H2A 127.7 . . ?
N2 C3 C2 110.4(4) . . ?
N2 C3 C4 115.7(3) . . ?
C2 C3 C4 133.9(4) . . ?
N3 C4 C5 121.0(4) . . ?
N3 C4 C3 111.9(3) . . ?
C5 C4 C3 127.2(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5B 120.6 . . ?
C4 C5 H5B 120.6 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6B 119.9 . . ?
C5 C6 H6B 119.9 . . ?
C6 C7 C8 119.5(5) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
N3 C8 C7 119.8(4) . . ?
N3 C8 C9 111.9(4) . . ?
C7 C8 C9 128.2(4) . . ?
N4 C9 C10 110.4(4) . . ?
N4 C9 C8 115.9(4) . . ?
C10 C9 C8 133.7(4) . . ?
C11 C10 C9 104.6(4) . . ?
C11 C10 H10B 127.7 . . ?
C9 C10 H10B 127.7 . . ?
N5 C11 C10 109.0(4) . . ?
N5 C11 H11A 125.5 . . ?
C10 C11 H11A 125.5 . . ?
N6 C12 C13 108.2(4) . . ?
N6 C12 H12A 125.9 . . ?
C13 C12 H12A 125.9 . . ?
C12 C13 C14 105.4(4) . . ?
C12 C13 H13A 127.3 . . ?
C14 C13 H13A 127.3 . . ?
N7 C14 C13 110.2(4) . . ?
N7 C14 C15 115.3(4) . . ?
C13 C14 C15 134.5(4) . . ?
N8 C15 C16 120.7(4) . . ?
N8 C15 C14 112.4(4) . . ?
C16 C15 C14 126.9(4) . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 H16A 121.0 . . ?
C15 C16 H16A 121.0 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
N8 C19 C18 120.5(4) . . ?
N8 C19 C20 111.9(3) . . ?
C18 C19 C20 127.6(4) . . ?
N9 C20 C21 110.1(4) . . ?
N9 C20 C19 115.4(3) . . ?
C21 C20 C19 134.5(4) . . ?
C22 C21 C20 105.2(4) . . ?
C22 C21 H21A 127.4 . . ?
C20 C21 H21A 127.4 . . ?
N10 C22 C21 108.2(4) . . ?
N10 C22 H22A 125.9 . . ?
C21 C22 H22A 125.9 . . ?
C101 C100 H1F 109.5 . . ?
C101 C100 H1D 109.5 . . ?
H1F C100 H1D 109.5 . . ?
C101 C100 H1C 109.5 . . ?
H1F C100 H1C 109.5 . . ?
H1D C100 H1C 109.5 . . ?
N100 C101 C100 179.0(8) . . ?
C03 C02 H02A 109.5 . . ?
C03 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C03 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C02 C03 O1 115.0(12) . . ?
C02 C03 H03A 108.5 . . ?
O1 C03 H03A 108.5 . . ?
C02 C03 H03B 108.5 . . ?
O1 C03 H03B 108.5 . . ?
H03A C03 H03B 107.5 . . ?
O1 C04 C05 100.2(13) . . ?
O1 C04 H04A 111.7 . . ?
C05 C04 H04A 111.7 . . ?
O1 C04 H04B 111.7 . . ?
C05 C04 H04B 111.7 . . ?
H04A C04 H04B 109.5 . . ?
C04 C05 H05A 109.5 . . ?
C04 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C04 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C03' C02' H02D 109.5 . . ?
C03' C02' H02E 109.5 . . ?
H02D C02' H02E 109.5 . . ?
C03' C02' H02F 109.5 . . ?
H02D C02' H02F 109.5 . . ?
H02E C02' H02F 109.5 . . ?
O1 C03' C02' 101.6(11) . . ?
O1 C03' H03C 111.4 . . ?
C02' C03' H03C 111.4 . . ?
O1 C03' H03D 111.4 . . ?
C02' C03' H03D 111.4 . . ?
H03C C03' H03D 109.3 . . ?
C05' C04' O1 108.5(10) . . ?
C05' C04' H04C 110.0 . . ?
O1 C04' H04C 110.0 . . ?
C05' C04' H04D 110.0 . . ?
O1 C04' H04D 110.0 . . ?
H04C C04' H04D 108.4 . . ?
C04' C05' H05D 109.5 . . ?
C04' C05' H05E 109.5 . . ?
H05D C05' H05E 109.5 . . ?
C04' C05' H05F 109.5 . . ?
H05D C05' H05F 109.5 . . ?
H05E C05' H05F 109.5 . . ?
C107 C106 H10C 109.5 . . ?
C107 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C107 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
O2 C107 C106 108.5(5) . . ?
O2 C107 H10F 110.0 . . ?
C106 C107 H10F 110.0 . . ?
O2 C107 H10G 110.0 . . ?
C106 C107 H10G 110.0 . . ?
H10F C107 H10G 108.4 . . ?
O2 C108 C109 109.0(6) . . ?
O2 C108 H10H 109.9 . . ?
C109 C108 H10H 109.9 . . ?
O2 C108 H10I 109.9 . . ?
C109 C108 H10I 109.9 . . ?
H10H C108 H10I 108.3 . . ?
C108 C109 H10J 109.5 . . ?
C108 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C108 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C111 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C111 C10' H10M 109.5 . . ?
C111 C10' H10N 109.5 . . ?
H10M C10' H10N 109.5 . . ?
C111 C10' H10O 109.5 . . ?
H10M C10' H10O 109.5 . . ?
H10N C10' H10O 109.5 . . ?
N101 C111 C110 168.5(15) . . ?
N101 C111 C10' 149.2(14) . . ?
C110 C111 C10' 41.7(9) . . ?
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 N8 2.016(3) . ?
Ru1 N3 2.021(3) . ?
Ru1 N9 2.066(3) . ?
Ru1 N7 2.068(3) . ?
Ru1 N2 2.076(3) . ?
Ru1 N4 2.076(3) . ?
P1 F6 1.550(4) . ?
P1 F4 1.572(4) . ?
P1 F2 1.575(4) . ?
P1 F5 1.607(4) . ?
P1 F3 1.621(3) . ?
P1 F1 1.629(3) . ?
P2 F10' 1.416(9) . ?
P2 F12 1.497(8) . ?
P2 F9' 1.536(8) . ?
P2 F7 1.587(3) . ?
P2 F8 1.595(3) . ?
P2 F11 1.606(7) . ?
P2 F11' 1.626(9) . ?
P2 F10 1.657(6) . ?
P2 F9 1.693(5) . ?
P2 F12' 1.762(11) . ?
O1 C04 1.259(16) . ?
O1 C03' 1.354(15) . ?
O1 C04' 1.651(16) . ?
O1 C03 1.73(2) . ?
O2 C108 1.433(7) . ?
O2 C107 1.438(7) . ?
N1 C1 1.339(6) . ?
N1 N2 1.345(5) . ?
N1 H1A 0.8800 . ?
N2 C3 1.355(5) . ?
N3 C4 1.346(5) . ?
N3 C8 1.362(5) . ?
N4 N5 1.346(5) . ?
N4 C9 1.352(5) . ?
N5 C11 1.342(6) . ?
N5 H5A 0.8800 . ?
N6 N7 1.341(4) . ?
N6 C12 1.347(6) . ?
N6 H6A 0.8800 . ?
N7 C14 1.359(5) . ?
N8 C15 1.348(5) . ?
N8 C19 1.356(5) . ?
N9 N10 1.344(5) . ?
N9 C20 1.349(5) . ?
N10 C22 1.351(6) . ?
N10 H10A 0.8800 . ?
N100 C101 1.131(8) . ?
N101 C111 1.103(8) . ?
C1 C2 1.370(7) . ?
C1 H1B 0.9500 . ?
C2 C3 1.385(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.462(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.381(7) . ?
C5 H5B 0.9500 . ?
C6 C7 1.374(7) . ?
C6 H6B 0.9500 . ?
C7 C8 1.391(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.448(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.360(7) . ?
C10 H10B 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.355(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.453(6) . ?
C15 C16 1.398(6) . ?
C16 C17 1.385(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.461(6) . ?
C20 C21 1.397(6) . ?
C21 C22 1.363(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C100 C101 1.453(10) . ?
C100 H1F 0.9800 . ?
C100 H1D 0.9800 . ?
C100 H1C 0.9800 . ?
C02 C03 1.53(2) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C04 C05 1.59(2) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C02' C03' 1.574(18) . ?
C02' H02D 0.9800 . ?
C02' H02E 0.9800 . ?
C02' H02F 0.9800 . ?
C03' H03C 0.9900 . ?
C03' H03D 0.9900 . ?
C04' C05' 1.58(2) . ?
C04' H04C 0.9900 . ?
C04' H04D 0.9900 . ?
C05' H05D 0.9800 . ?
C05' H05E 0.9800 . ?
C05' H05F 0.9800 . ?
C106 C107 1.483(10) . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C107 H10F 0.9900 . ?
C107 H10G 0.9900 . ?
C108 C109 1.476(10) . ?
C108 H10H 0.9900 . ?
C108 H10I 0.9900 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 C111 1.43(2) . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C10' C111 1.51(2) . ?
C10' H10M 0.9800 . ?
C10' H10N 0.9800 . ?
C10' H10O 0.9800 . ?
