#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518970.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_1518970
loop_
_publ_author_name
'Ritter, K.'
'Pehlken, C.'
'Sorsche, D.'
'Rau, S.'
_publ_section_title
;
 Optimized synthesis of a tert-butyl-phenyl-substituted
 tetrapyridophenazine ligand and its Ru(ii) complexes and determination of
 dimerization behaviour of the complexes through supramolecular
 "Fingerhakel".
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8889
_journal_page_last               8905
_journal_paper_doi               10.1039/c5dt00214a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C116 H132 N14 Ru2, 4(F6 P), 5.5(C5 H12 O)'
_chemical_formula_sum            'C143.5 H198 F24 N14 O5.5 P4 Ru2'
_chemical_formula_weight         2989.17
_chemical_name_common            Ru(tbp)2tpphzRu
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-27T16:39:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.727(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8215(8)
_cell_length_b                   44.8370(12)
_cell_length_c                   19.8740(5)
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.622
_cell_measurement_theta_min      3.752
_cell_volume                     16915.4(10)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0237937
_diffrn_orient_matrix_UB_12      0.0309015
_diffrn_orient_matrix_UB_13      0.0182651
_diffrn_orient_matrix_UB_21      0.0127543
_diffrn_orient_matrix_UB_22      0.0129997
_diffrn_orient_matrix_UB_23      -0.0669941
_diffrn_orient_matrix_UB_31      -0.0766287
_diffrn_orient_matrix_UB_32      -0.007407
_diffrn_orient_matrix_UB_33      -0.0415685
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.863
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26007
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         7.48
_exptl_absorpt_coefficient_mu    2.45
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       prism
_exptl_crystal_F_000             6260
_exptl_crystal_size_max          0.2754
_exptl_crystal_size_mid          0.1604
_exptl_crystal_size_min          0.1417
_platon_squeeze_details
;
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1423P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                10025
_reflns_number_total             14622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00214a2.cif
_cod_data_source_block           Ru(tbp)2tpphzRu
_cod_depositor_comments
'Adding full bibliography for 1518963--1518971.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C143.50 H198 F24 N14 O5.50 P4 Ru2'
_cod_database_code               1518970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1180(3) 0.80332(11) 0.9186(3) 0.0602(12) Uani 1 d . .
H1 H 0.1 0.8218 0.9007 0.072 Uiso 1 calc A 1
C3 C 0.1084(3) 0.75017(12) 0.9153(3) 0.0669(14) Uani 1 d . .
H3 H 0.085 0.7328 0.896 0.08 Uiso 1 calc B 1
C4 C 0.1769(2) 0.74851(10) 0.9601(2) 0.0480(9) Uani 1 d . .
C5 C 0.2139(2) 0.77545(10) 0.9793(2) 0.0474(9) Uani 1 d . .
C6 C 0.2137(2) 0.72070(9) 0.9831(2) 0.0436(8) Uani 1 d . .
C7 C 0.2130(2) 0.67016(9) 0.98722(18) 0.0387(7) Uani 1 d . .
C8 C 0.1737(2) 0.64208(9) 0.97733(19) 0.0415(8) Uani 1 d . .
C9 C 0.2119(2) 0.61558(8) 0.98842(17) 0.0362(7) Uani 1 d . .
C10 C 0.1009(2) 0.64051(10) 0.9564(2) 0.0463(9) Uani 1 d . .
H10 H 0.0738 0.6577 0.953 0.056 Uiso 1 calc C 1
C12 C 0.1109(2) 0.58739(10) 0.9569(2) 0.0445(8) Uani 1 d . .
H12 H 0.0885 0.569 0.9521 0.053 Uiso 1 calc D 1
C13 C 0.2732(2) 0.56543(9) 0.8577(2) 0.0442(8) Uani 1 d . .
H13 H 0.3014 0.5812 0.88 0.053 Uiso 1 calc . .
C14 C 0.2685(3) 0.55940(10) 0.7886(2) 0.0526(10) Uani 1 d . .
H14 H 0.2938 0.571 0.7655 0.063 Uiso 1 calc . .
C15 C 0.2264(3) 0.53630(10) 0.7525(2) 0.0515(10) Uani 1 d . .
C16 C 0.1873(3) 0.52071(10) 0.7896(2) 0.0490(9) Uani 1 d . .
H16 H 0.1563 0.5058 0.7673 0.059 Uiso 1 calc . .
C17 C 0.1946(2) 0.52741(9) 0.8593(2) 0.0429(8) Uani 1 d . .
C18 C 0.1574(2) 0.51099(10) 0.9029(2) 0.0444(8) Uani 1 d . .
C19 C 0.1085(3) 0.48902(12) 0.8775(2) 0.0555(11) Uani 1 d . .
H19 H 0.096 0.4842 0.83 0.067 Uiso 1 calc . .
C20 C 0.0775(3) 0.47391(13) 0.9219(3) 0.0631(13) Uani 1 d . .
C21 C 0.0978(3) 0.48252(14) 0.9919(3) 0.0674(15) Uani 1 d . .
H21 H 0.0789 0.473 1.024 0.081 Uiso 1 calc . .
C22 C 0.2238(3) 0.52926(13) 0.6761(3) 0.0659(13) Uani 1 d . .
C23 C 0.0233(4) 0.44958(17) 0.8944(4) 0.085(2) Uani 1 d . .
C24 C 0.1723(4) 0.50389(15) 0.6460(3) 0.085(2) Uani 1 d . .
H24A H 0.172 0.5 0.5984 0.128 Uiso 1 calc . .
H24B H 0.1258 0.5095 0.6469 0.128 Uiso 1 calc . .
H24C H 0.1867 0.4862 0.6737 0.128 Uiso 1 calc . .
C25 C 0.2030(4) 0.55713(15) 0.6317(3) 0.0840(19) Uani 1 d . .
H25A H 0.2015 0.5528 0.584 0.126 Uiso 1 calc . .
H25B H 0.2369 0.5726 0.6496 0.126 Uiso 1 calc . .
H25C H 0.1573 0.5637 0.6332 0.126 Uiso 1 calc . .
C26 C 0.2233(3) 0.82232(9) 1.1392(2) 0.0494(9) Uani 1 d . .
H26 H 0.2586 0.8082 1.1436 0.059 Uiso 1 calc . .
C27 C 0.1905(3) 0.82430(11) 1.1921(2) 0.0580(12) Uani 1 d . .
H27 H 0.2028 0.8112 1.23 0.07 Uiso 1 calc . .
C28 C 0.1399(3) 0.84567(11) 1.1883(3) 0.0589(11) Uani 1 d . .
C29 C 0.1225(3) 0.86387(11) 1.1293(3) 0.0568(11) Uani 1 d . .
H29 H 0.0884 0.8786 1.1247 0.068 Uiso 1 calc . .
C30 C 0.1556(3) 0.86032(10) 1.0769(2) 0.0509(10) Uani 1 d . .
C31 C 0.3616(3) 0.87849(10) 0.9885(2) 0.0486(9) Uani 1 d . .
C32 C 0.4120(3) 0.90059(11) 1.0038(2) 0.0548(10) Uani 1 d . .
H32 H 0.4354 0.9054 0.9709 0.066 Uiso 1 calc . .
C33 C 0.3415(3) 0.88472(10) 1.0956(2) 0.0506(10) Uani 1 d . .
H33 H 0.3179 0.8793 1.128 0.061 Uiso 1 calc . .
C34 C 0.3913(3) 0.90695(11) 1.1141(3) 0.0581(11) Uani 1 d . .
H34 H 0.4002 0.9162 1.1577 0.07 Uiso 1 calc . .
C35 C 0.1058(4) 0.85044(13) 1.2476(3) 0.0688(14) Uani 1 d . .
C36 C 0.1202(4) 0.82458(14) 1.2986(3) 0.0797(18) Uani 1 d . .
H36A H 0.1702 0.8221 1.318 0.119 Uiso 1 calc . .
H36B H 0.1002 0.8067 1.2744 0.119 Uiso 1 calc . .
H36C H 0.0995 0.8285 1.3358 0.119 Uiso 1 calc . .
C37 C 0.1367(5) 0.87978(14) 1.2869(4) 0.099(3) Uani 1 d . .
H37A H 0.1867 0.8776 1.3069 0.148 Uiso 1 calc . .
H37B H 0.1153 0.8836 1.3236 0.148 Uiso 1 calc . .
H37C H 0.1273 0.8961 1.2543 0.148 Uiso 1 calc . .
C40 C 0.2993(4) 0.5206(2) 0.6756(4) 0.097(2) Uani 1 d . .
H40A H 0.2995 0.5161 0.6284 0.145 Uiso 1 calc . .
H40B H 0.3146 0.5034 0.7049 0.145 Uiso 1 calc . .
H40C H 0.3308 0.5369 0.6933 0.145 Uiso 1 calc . .
C42 C 0.4837(4) 0.94057(16) 1.0844(4) 0.0791(18) Uani 1 d . .
C44 C 0.4285(3) 0.91575(11) 1.0672(3) 0.0574(11) Uani 1 d . .
C47 C 0.0276(5) 0.8539(2) 1.2169(4) 0.110(3) Uani 1 d . .
H47A H 0.018 0.8703 1.1842 0.165 Uiso 1 calc . .
H47B H 0.0065 0.8578 1.2538 0.165 Uiso 1 calc . .
H47C H 0.0081 0.8359 1.1929 0.165 Uiso 1 calc . .
N1 N 0.1765(2) 0.51951(8) 0.97122(17) 0.0441(7) Uani 1 d . .
N2 N 0.23847(17) 0.54930(7) 0.89400(17) 0.0393(7) Uani 1 d . .
N3 N 0.2067(2) 0.83972(7) 1.08232(18) 0.0447(7) Uani 1 d . .
N4 N 0.18071(18) 0.58823(7) 0.97862(16) 0.0405(7) Uani 1 d . .
N5 N 0.1840(2) 0.80257(8) 0.96106(18) 0.0455(7) Uani 1 d . .
N6 N 0.17673(19) 0.69533(7) 0.96990(17) 0.0417(7) Uani 1 d . .
N7 N 0.3249(2) 0.87039(8) 1.03395(17) 0.0445(7) Uani 1 d . .
P2 P 0.12420(11) 0.85777(4) 0.69180(11) 0.0867(5) Uani 1 d . .
Ru1 Ru 0.25 0.55276(2) 1 0.04061(14) Uani 1 d . .
Ru2 Ru 0.25 0.83762(2) 1 0.04276(14) Uani 1 d . .
C49 C 0.1462(3) 0.50523(11) 1.0138(2) 0.0545(10) Uani 1 d . .
H49 H 0.1582 0.5109 1.0607 0.065 Uiso 1 calc . .
C2A C 0.0740(13) 0.7783(5) 0.8991(12) 0.083(7) Uani 0.616(4) d E 1
H2A H 0.0259 0.78 0.8772 0.099 Uiso 0.616(4) calc E 1
C11A C 0.0696(9) 0.6133(3) 0.9410(18) 0.055(7) Uani 0.616(4) d E 1
P1B P -0.01347(17) 0.54832(7) 0.6960(2) 0.0852(9) Uani 0.616(4) d E 1
F4B F -0.0687(5) 0.5386(2) 0.6250(5) 0.136(3) Uani 0.616(4) d E 1
F1B F 0.0444(5) 0.5569(3) 0.7696(6) 0.111(3) Uani 0.616(4) d E 1
F3B F -0.0533(6) 0.57817(19) 0.7001(6) 0.130(3) Uani 0.616(4) d E 1
F6B F 0.0283(5) 0.51722(18) 0.7015(5) 0.127(3) Uani 0.616(4) d E 1
F2B F -0.0589(7) 0.5330(3) 0.7377(7) 0.131(4) Uani 0.616(4) d E 1
F5B F 0.0319(7) 0.5652(2) 0.6524(6) 0.162(5) Uani 0.616(4) d E 1
C60B C -0.0097(5) 0.61153(18) 0.9190(4) 0.061(2) Uani 0.616(4) d E 1
C62B C -0.1117(7) 0.5842(3) 0.8506(6) 0.093(4) Uani 0.616(4) d E 1
H62 H -0.1284 0.5687 0.819 0.112 Uiso 0.616(4) calc E 1
C61B C -0.0389(5) 0.5892(2) 0.8713(4) 0.071(2) Uani 0.616(4) d E 1
H61 H -0.0099 0.5774 0.8529 0.085 Uiso 0.616(4) calc E 1
C63B C -0.1576(7) 0.5991(3) 0.8711(8) 0.148(8) Uani 0.616(4) d E 1
C64B C -0.0524(6) 0.6288(2) 0.9459(7) 0.106(5) Uani 0.616(4) d E 1
H64 H -0.0336 0.6438 0.978 0.127 Uiso 0.616(4) calc E 1
C65B C -0.1260(10) 0.6233(5) 0.9239(13) 0.217(14) Uani 0.616(4) d E 1
H65 H -0.1555 0.6349 0.9423 0.261 Uiso 0.616(4) calc E 1
C66B C -0.2329(8) 0.5919(4) 0.8481(9) 0.173(9) Uani 0.616(4) d E 1
C68B C -0.2792(12) 0.6175(5) 0.8381(16) 0.30(2) Uani 0.616(4) d E 1
H68A H -0.2684 0.6309 0.8051 0.453 Uiso 0.616(4) calc E 1
H68B H -0.2728 0.6275 0.8822 0.453 Uiso 0.616(4) calc E 1
H68C H -0.3272 0.611 0.8204 0.453 Uiso 0.616(4) calc E 1
C67B C -0.2555(13) 0.5712(6) 0.7891(13) 0.257(16) Uani 0.616(4) d E 1
H67A H -0.2215 0.5555 0.7946 0.385 Uiso 0.616(4) calc E 1
H67B H -0.2594 0.5817 0.746 0.385 Uiso 0.616(4) calc E 1
H67C H -0.3004 0.5629 0.788 0.385 Uiso 0.616(4) calc E 1
C69B C -0.2442(10) 0.5736(6) 0.9062(13) 0.32(2) Uani 0.616(4) d E 1
H69A H -0.2098 0.5579 0.9175 0.479 Uiso 0.616(4) calc E 1
H69B H -0.2906 0.5651 0.8918 0.479 Uiso 0.616(4) calc E 1
H69C H -0.2394 0.5859 0.9468 0.479 Uiso 0.616(4) calc E 1
C48 C -0.0423(6) 0.4651(4) 0.8287(6) 0.100(4) Uani 0.616(4) d E 1
H48A H -0.0651 0.4805 0.8478 0.149 Uiso 0.616(4) calc E 1
H48B H -0.0761 0.4501 0.8072 0.149 Uiso 0.616(4) calc E 1
H48C H -0.0227 0.4736 0.794 0.149 Uiso 0.616(4) calc E 1
C38 C -0.0126(8) 0.4402(3) 0.9459(7) 0.084(3) Uani 0.616(4) d E 1
H38A H -0.0303 0.4574 0.964 0.126 Uiso 0.616(4) calc E 1
H38B H 0.02 0.4298 0.9838 0.126 Uiso 0.616(4) calc E 1
H38C H -0.0511 0.4272 0.9236 0.126 Uiso 0.616(4) calc E 1
C39 C 0.0525(8) 0.4275(3) 0.8587(7) 0.091(4) Uani 0.616(4) d E 1
H39A H 0.0729 0.4371 0.826 0.137 Uiso 0.616(4) calc E 1
H39B H 0.0159 0.4141 0.8337 0.137 Uiso 0.616(4) calc E 1
H39C H 0.0881 0.4164 0.8923 0.137 Uiso 0.616(4) calc E 1
C2B C 0.0861(15) 0.7763(8) 0.8862(12) 0.046(5) Uani 0.384(4) d E 2
C11B C 0.0675(8) 0.6125(2) 0.950(3) 0.033(5) Uani 0.384(4) d E 2
H11B H 0.019 0.6108 0.942 0.039 Uiso 0.384(4) calc E 2
C60A C 0.0036(7) 0.8004(3) 0.7778(7) 0.055(3) Uani 0.384(4) d E 2
H60A H 0.0352 0.8162 0.7849 0.066 Uiso 0.384(4) calc E 2
C61A C 0.0147(6) 0.7767(2) 0.8274(5) 0.044(2) Uani 0.384(4) d E 2
C62A C -0.0355(8) 0.7550(3) 0.8169(8) 0.066(3) Uani 0.384(4) d E 2
H62A H -0.0294 0.7397 0.8498 0.079 Uiso 0.384(4) calc E 2
C63A C -0.0974(9) 0.7548(4) 0.7574(10) 0.084(5) Uani 0.384(4) d E 2
H63A H -0.1302 0.7395 0.7512 0.101 Uiso 0.384(4) calc E 2
C64A C -0.0537(9) 0.7998(3) 0.7201(8) 0.069(4) Uani 0.384(4) d E 2
H64A H -0.0582 0.8145 0.6859 0.083 Uiso 0.384(4) calc E 2
C65A C -0.1064(8) 0.7776(4) 0.7104(9) 0.080(5) Uani 0.384(4) d E 2
C66A C -0.1769(14) 0.7788(6) 0.6479(19) 0.156(14) Uani 0.384(4) d E 2
C67A C -0.1761(19) 0.8046(6) 0.5993(17) 0.19(2) Uani 0.384(4) d E 2
H67D H -0.2198 0.8051 0.5625 0.281 Uiso 0.384(4) calc E 2
H67E H -0.1379 0.8021 0.5792 0.281 Uiso 0.384(4) calc E 2
H67F H -0.1702 0.8229 0.6253 0.281 Uiso 0.384(4) calc E 2
C68A C -0.187(2) 0.7495(7) 0.6151(19) 0.23(3) Uani 0.384(4) d E 2
H68D H -0.187 0.7347 0.6497 0.349 Uiso 0.384(4) calc E 2
H68E H -0.1491 0.7456 0.595 0.349 Uiso 0.384(4) calc E 2
H68F H -0.2309 0.7491 0.5788 0.349 Uiso 0.384(4) calc E 2
C69A C -0.243(4) 0.7898(15) 0.676(3) 0.30(3) Uani 0.384(4) d E 2
H69D H -0.2502 0.7758 0.7093 0.448 Uiso 0.384(4) calc E 2
H69E H -0.2847 0.7911 0.6365 0.448 Uiso 0.384(4) calc E 2
H69F H -0.2324 0.8091 0.6972 0.448 Uiso 0.384(4) calc E 2
C38A C 0.0564(11) 0.4181(4) 0.9434(10) 0.093(6) Uani 0.384(4) d E 2
H38D H 0.0997 0.4123 0.9347 0.14 Uiso 0.384(4) calc E 2
H38E H 0.0228 0.4021 0.9301 0.14 Uiso 0.384(4) calc E 2
H38F H 0.0648 0.4224 0.9924 0.14 Uiso 0.384(4) calc E 2
C39A C 0.0144(10) 0.4390(4) 0.8209(8) 0.075(5) Uani 0.384(4) d E 2
H39D H 0.0596 0.4381 0.8123 0.112 Uiso 0.384(4) calc E 2
H39E H -0.0155 0.4526 0.7884 0.112 Uiso 0.384(4) calc E 2
H39F H -0.0066 0.4195 0.815 0.112 Uiso 0.384(4) calc E 2
C48A C -0.0401(9) 0.4541(6) 0.9169(10) 0.083(6) Uani 0.384(4) d E 2
H48D H -0.0271 0.4618 0.964 0.125 Uiso 0.384(4) calc E 2
H48E H -0.0643 0.4355 0.9155 0.125 Uiso 0.384(4) calc E 2
H48F H -0.0706 0.4681 0.886 0.125 Uiso 0.384(4) calc E 2
P1A P -0.0464(4) 0.54189(17) 0.8073(4) 0.112(2) Uani 0.384(4) d E 2
F1A F -0.0066(9) 0.5324(4) 0.8824(7) 0.126(5) Uani 0.384(4) d E 2
F2A F -0.0312(9) 0.5125(4) 0.7761(8) 0.126(5) Uani 0.384(4) d E 2
F4A F -0.1193(11) 0.5259(5) 0.8223(12) 0.187(8) Uani 0.384(4) d E 2
F3A F 0.0256(17) 0.5578(7) 0.8001(18) 0.203(13) Uani 0.384(4) d E 2
F5A F -0.0616(16) 0.5706(7) 0.8397(18) 0.283(19) Uani 0.384(4) d E 2
F6A F -0.095(2) 0.5497(7) 0.7297(16) 0.28(2) Uani 0.384(4) d E 2
F10B F 0.0710(18) 0.8362(6) 0.6305(16) 0.209(15) Uani 0.49(3) d F 1
F12B F 0.1299(7) 0.8378(4) 0.7663(9) 0.102(4) Uani 0.49(3) d F 1
F8B F 0.0593(12) 0.8650(7) 0.709(2) 0.228(17) Uani 0.49(3) d F 1
F10A F 0.0551(8) 0.8457(4) 0.6530(11) 0.108(5) Uani 0.51(3) d F 2
F12A F 0.1370(7) 0.8284(3) 0.7323(9) 0.094(4) Uani 0.51(3) d F 2
F8A F 0.0866(13) 0.8816(4) 0.7307(6) 0.162(9) Uani 0.51(3) d F 2
C80 C 0.5000(16) 0.9506(5) 1.1601(10) 0.100(9) Uani 0.46(3) d G 1
H80A H 0.457 0.9554 1.1706 0.15 Uiso 0.46(3) calc G 1
H80B H 0.5297 0.9679 1.1671 0.15 Uiso 0.46(3) calc G 1
H80C H 0.5239 0.9349 1.1905 0.15 Uiso 0.46(3) calc G 1
C81 C 0.5469(14) 0.9318(8) 1.061(2) 0.141(16) Uani 0.46(3) d G 1
H81A H 0.5318 0.9261 1.0122 0.211 Uiso 0.46(3) calc G 1
H81B H 0.5705 0.9153 1.0886 0.211 Uiso 0.46(3) calc G 1
H81C H 0.5787 0.9484 1.0668 0.211 Uiso 0.46(3) calc G 1
C82 C 0.4509(13) 0.9674(4) 1.0348(14) 0.109(9) Uani 0.46(3) d G 1
H82A H 0.4396 0.9611 0.9867 0.163 Uiso 0.46(3) calc G 1
H82B H 0.4842 0.9835 1.0426 0.163 Uiso 0.46(3) calc G 1
H82C H 0.4087 0.974 1.0449 0.163 Uiso 0.46(3) calc G 1
C82A C 0.4465(13) 0.9697(4) 1.099(2) 0.17(2) Uani 0.54(3) d G 2
H82D H 0.4271 0.9665 1.1371 0.256 Uiso 0.54(3) calc G 2
H82E H 0.4094 0.975 1.0574 0.256 Uiso 0.54(3) calc G 2
H82F H 0.4803 0.9857 1.1103 0.256 Uiso 0.54(3) calc G 2
C80A C 0.5367(15) 0.9332(8) 1.1498(13) 0.146(14) Uani 0.54(3) d G 2
H80D H 0.514 0.9285 1.1852 0.218 Uiso 0.54(3) calc G 2
H80E H 0.5677 0.9499 1.1649 0.218 Uiso 0.54(3) calc G 2
H80F H 0.5635 0.9163 1.1426 0.218 Uiso 0.54(3) calc G 2
C81A C 0.5083(15) 0.9485(6) 1.0216(12) 0.125(10) Uani 0.54(3) d G 2
H81D H 0.5428 0.9641 1.0342 0.187 Uiso 0.54(3) calc G 2
H81E H 0.4689 0.9552 0.984 0.187 Uiso 0.54(3) calc G 2
H81F H 0.5288 0.9313 1.0066 0.187 Uiso 0.54(3) calc G 2
F7 F 0.1858(3) 0.87412(10) 0.7454(3) 0.1139(16) Uani 1 d . .
F11 F 0.1738(5) 0.83973(18) 0.6624(4) 0.182(3) Uani 1 d . .
F9 F 0.1154(3) 0.88197(11) 0.6328(3) 0.1212(18) Uani 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -10 10 0.0793
4 8 -12 0.0714
-9 -16 -4 0.0685
0 2 -12 0.0723
-9 -5 -6 0.0537
-5 -5 12 0.0649
10 11 4 0.08
1 -28 -4 0.0898
8 -19 1 0.1098
-10 16 3 0.1003
12 4 1 0.0871
12 14 -4 0.0901
-6 13 -8 0.0951
-3 -28 3 0.0933
-10 -19 -1 0.0638
-12 2 8 0.0838
5 27 -1 0.132
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
N5 C1 C2A 124.8(11) . .
N5 C1 C2B 119.3(12) . .
C2B C3 C4 117.8(14) . .
C4 C3 C2A 120.4(12) . .
C3 C4 C5 117.5(4) . .
C3 C4 C6 123.8(4) . .
C5 C4 C6 118.5(4) . .
N5 C5 C4 123.0(4) . .
N5 C5 C5 116.2(3) . 2_557
C4 C5 C5 120.8(3) . 2_557
N6 C6 C6 121.5(2) . 2_557
N6 C6 C4 118.1(4) . .
C6 C6 C4 120.3(3) 2_557 .
N6 C7 C7 121.5(2) . 2_557
N6 C7 C8 118.0(4) . .
C7 C7 C8 120.5(2) 2_557 .
C10 C8 C9 118.5(4) . .
C10 C8 C7 123.6(4) . .
C9 C8 C7 117.9(4) . .
N4 C9 C8 122.8(4) . .
N4 C9 C9 115.8(2) . 2_557
C8 C9 C9 121.4(2) . 2_557
C11A C10 C8 118.7(7) . .
C8 C10 C11B 119.7(7) . .
N4 C12 C11B 124.3(7) . .
N4 C12 C11A 122.4(7) . .
N2 C13 C14 122.2(4) . .
C13 C14 C15 121.2(4) . .
C14 C15 C16 116.1(4) . .
C14 C15 C22 120.4(4) . .
C16 C15 C22 123.5(4) . .
C17 C16 C15 120.3(4) . .
N2 C17 C16 122.1(4) . .
N2 C17 C18 114.5(3) . .
C16 C17 C18 123.3(4) . .
N1 C18 C19 122.3(4) . .
N1 C18 C17 113.7(4) . .
C19 C18 C17 124.0(4) . .
C18 C19 C20 120.8(4) . .
C21 C20 C19 116.6(5) . .
C21 C20 C23 122.2(5) . .
C19 C20 C23 121.2(5) . .
C49 C21 C20 119.8(5) . .
C25 C22 C24 110.2(5) . .
C25 C22 C15 109.4(5) . .
C24 C22 C15 111.6(4) . .
C25 C22 C40 107.7(6) . .
C24 C22 C40 110.4(6) . .
C15 C22 C40 107.5(5) . .
C39 C23 C38 119.5(9) . .
C48A C23 C39A 118.2(11) . .
C39 C23 C20 109.3(7) . .
C48A C23 C20 111.7(9) . .
C38 C23 C20 112.9(7) . .
C39A C23 C20 116.9(8) . .
C39 C23 C48 103.4(9) . .
C38 C23 C48 103.6(9) . .
C20 C23 C48 106.7(7) . .
C48A C23 C38A 99.3(13) . .
C39A C23 C38A 102.1(12) . .
C20 C23 C38A 105.6(8) . .
N3 C26 C27 123.3(4) . .
C28 C27 C26 119.7(4) . .
C27 C28 C29 117.2(4) . .
C27 C28 C35 122.1(5) . .
C29 C28 C35 120.6(5) . .
C28 C29 C30 120.6(5) . .
N3 C30 C29 121.5(4) . .
N3 C30 C31 115.0(4) . 2_557
C29 C30 C31 123.5(4) . 2_557
N7 C31 C32 122.4(4) . .
N7 C31 C30 113.6(4) . 2_557
C32 C31 C30 123.9(4) . 2_557
C31 C32 C44 121.4(4) . .
N7 C33 C34 124.0(4) . .
C33 C34 C44 120.1(4) . .
C47 C35 C36 109.1(6) . .
C47 C35 C28 109.6(5) . .
C36 C35 C28 111.6(5) . .
C47 C35 C37 109.1(6) . .
C36 C35 C37 109.8(5) . .
C28 C35 C37 107.7(5) . .
C80A C42 C81A 118.1(16) . .
C81 C42 C80 115.2(15) . .
C80A C42 C44 108.7(10) . .
C81A C42 C44 111.6(8) . .
C81 C42 C44 110.2(9) . .
C80 C42 C44 111.9(9) . .
C80A C42 C82A 106.5(18) . .
C81A C42 C82A 103.5(17) . .
C44 C42 C82A 107.8(9) . .
C81 C42 C82 103.7(18) . .
C80 C42 C82 109.1(13) . .
C44 C42 C82 106.1(9) . .
C32 C44 C34 115.7(5) . .
C32 C44 C42 121.8(5) . .
C34 C44 C42 122.5(5) . .
C49 N1 C18 116.9(4) . .
C49 N1 Ru1 125.9(3) . .
C18 N1 Ru1 117.2(3) . .
C13 N2 C17 117.9(3) . .
C13 N2 Ru1 125.9(3) . .
C17 N2 Ru1 116.1(3) . .
C26 N3 C30 117.7(4) . .
C26 N3 Ru2 126.1(3) . .
C30 N3 Ru2 116.3(3) . .
C12 N4 C9 117.4(4) . .
C12 N4 Ru1 128.0(3) . .
C9 N4 Ru1 114.6(3) . .
C1 N5 C5 117.6(4) . .
C1 N5 Ru2 128.4(3) . .
C5 N5 Ru2 113.9(3) . .
C7 N6 C6 116.5(4) . .
C33 N7 C31 116.3(4) . .
C33 N7 Ru2 127.3(3) . .
C31 N7 Ru2 116.4(3) . .
F8B P2 F11 157.4(17) . .
F10A P2 F11 102.2(7) . .
F10A P2 F12A 87.0(9) . .
F11 P2 F12A 73.4(8) . .
F8B P2 F7 107.9(19) . .
F10A P2 F7 164.6(7) . .
F11 P2 F7 92.7(4) . .
F12A P2 F7 93.8(6) . .
F8B P2 F9 96.0(8) . .
F10A P2 F9 88.6(9) . .
F11 P2 F9 91.5(4) . .
F12A P2 F9 163.0(8) . .
F7 P2 F9 94.7(3) . .
F10A P2 F8A 90.3(10) . .
F11 P2 F8A 167.1(10) . .
F12A P2 F8A 110.3(13) . .
F7 P2 F8A 75.0(8) . .
F9 P2 F8A 86.1(7) . .
F8B P2 F10B 83.4(16) . .
F11 P2 F10B 75.7(15) . .
F7 P2 F10B 168.4(16) . .
F9 P2 F10B 86.8(8) . .
F8B P2 F12B 76.0(10) . .
F11 P2 F12B 99.5(8) . .
F7 P2 F12B 79.1(6) . .
F9 P2 F12B 167.5(8) . .
F10B P2 F12B 101.5(11) . .
N1 Ru1 N1 86.5(2) 2_557 .
N1 Ru1 N2 78.39(13) 2_557 2_557
N1 Ru1 N2 95.25(12) . 2_557
N1 Ru1 N2 95.25(12) 2_557 .
N1 Ru1 N2 78.39(13) . .
N2 Ru1 N2 171.35(18) 2_557 .
N1 Ru1 N4 97.23(14) 2_557 2_557
N1 Ru1 N4 175.09(13) . 2_557
N2 Ru1 N4 88.63(12) 2_557 2_557
N2 Ru1 N4 98.06(13) . 2_557
N1 Ru1 N4 175.09(13) 2_557 .
N1 Ru1 N4 97.23(14) . .
N2 Ru1 N4 98.06(12) 2_557 .
N2 Ru1 N4 88.63(12) . .
N4 Ru1 N4 79.21(19) 2_557 .
N5 Ru2 N5 79.8(2) 2_557 .
N5 Ru2 N3 95.85(14) 2_557 .
N5 Ru2 N3 88.19(15) . .
N5 Ru2 N3 88.19(14) 2_557 2_557
N5 Ru2 N3 95.84(14) . 2_557
N3 Ru2 N3 174.75(19) . 2_557
N5 Ru2 N7 173.04(14) 2_557 2_557
N5 Ru2 N7 95.85(14) . 2_557
N3 Ru2 N7 78.52(13) . 2_557
N3 Ru2 N7 97.68(13) 2_557 2_557
N5 Ru2 N7 95.85(14) 2_557 .
N5 Ru2 N7 173.04(14) . .
N3 Ru2 N7 97.68(13) . .
N3 Ru2 N7 78.52(13) 2_557 .
N7 Ru2 N7 89.0(2) 2_557 .
N1 C49 C21 123.6(4) . .
C1 C2A C3 115.2(18) . .
C10 C11A C12 119.5(14) . .
C10 C11A C60B 118.8(10) . .
C12 C11A C60B 120.8(10) . .
F2B P1B F3B 88.5(6) . .
F2B P1B F4B 89.7(7) . .
F3B P1B F4B 93.0(6) . .
F2B P1B F5B 178.1(8) . .
F3B P1B F5B 89.7(6) . .
F4B P1B F5B 89.9(6) . .
F2B P1B F6B 86.9(7) . .
F3B P1B F6B 173.3(6) . .
F4B P1B F6B 91.8(5) . .
F5B P1B F6B 95.0(6) . .
F2B P1B F1B 89.6(7) . .
F3B P1B F1B 89.2(6) . .
F4B P1B F1B 177.7(6) . .
F5B P1B F1B 90.8(6) . .
F6B P1B F1B 85.9(5) . .
C64B C60B C61B 119.6(10) . .
C64B C60B C11A 124.7(13) . .
C61B C60B C11A 115.6(11) . .
C63B C62B C61B 126.1(13) . .
C60B C61B C62B 120.5(11) . .
C62B C63B C66B 122.6(13) . .
C62B C63B C65B 113.7(12) . .
C66B C63B C65B 123.6(14) . .
C60B C64B C65B 118.8(15) . .
C64B C65B C63B 121.3(16) . .
C68B C66B C67B 111.0(12) . .
C68B C66B C63B 114.8(12) . .
C67B C66B C63B 116.0(12) . .
C68B C66B C69B 108.3(13) . .
C67B C66B C69B 101.0(11) . .
C63B C66B C69B 104.2(9) . .
C3 C2B C1 120.2(19) . .
C3 C2B C61A 117(2) . .
C1 C2B C61A 121(2) . .
C12 C11B C10 116.6(10) . .
C64A C60A C61A 119.8(12) . .
C62A C61A C60A 117.8(11) . .
C62A C61A C2B 125.0(15) . .
C60A C61A C2B 117.1(14) . .
C61A C62A C63A 122.9(13) . .
C65A C63A C62A 118.1(15) . .
C60A C64A C65A 122.0(13) . .
C63A C65A C64A 119.3(12) . .
C63A C65A C66A 118.4(18) . .
C64A C65A C66A 122.3(16) . .
C68A C66A C67A 115(4) . .
C68A C66A C65A 107(2) . .
C67A C66A C65A 111(2) . .
C68A C66A C69A 114(4) . .
C67A C66A C69A 98(3) . .
C65A C66A C69A 111(4) . .
F5A P1A F2A 178.6(19) . .
F5A P1A F1A 86.1(15) . .
F2A P1A F1A 92.7(10) . .
F5A P1A F6A 95(2) . .
F2A P1A F6A 86.2(14) . .
F1A P1A F6A 173.6(19) . .
F5A P1A F3A 87.2(18) . .
F2A P1A F3A 93.5(14) . .
F1A P1A F3A 89.3(15) . .
F6A P1A F3A 97(2) . .
F5A P1A F4A 90.0(16) . .
F2A P1A F4A 89.2(10) . .
F1A P1A F4A 86.4(11) . .
F6A P1A F4A 87.2(19) . .
F3A P1A F4A 175.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N5 1.338(7) .
C1 C2A 1.41(3) .
C1 C2B 1.43(4) .
C3 C2B 1.33(3) .
C3 C4 1.395(7) .
C3 C2A 1.43(2) .
C4 C5 1.407(6) .
C4 C6 1.451(6) .
C5 N5 1.355(5) .
C5 C5 1.432(10) 2_557
C6 N6 1.338(5) .
C6 C6 1.401(9) 2_557
C7 N6 1.329(5) .
C7 C7 1.409(8) 2_557
C7 C8 1.464(5) .
C8 C10 1.384(6) .
C8 C9 1.392(5) .
C9 N4 1.362(5) .
C9 C9 1.447(8) 2_557
C10 C11A 1.361(17) .
C10 C11B 1.408(10) .
C12 N4 1.326(6) .
C12 C11B 1.400(10) .
C12 C11A 1.405(15) .
C13 N2 1.343(5) .
C13 C14 1.377(6) .
C14 C15 1.392(7) .
C15 C16 1.402(6) .
C15 C22 1.536(7) .
C16 C17 1.384(6) .
C17 N2 1.359(5) .
C17 C18 1.484(6) .
C18 N1 1.355(5) .
C18 C19 1.372(6) .
C19 C20 1.388(7) .
C20 C21 1.387(7) .
C20 C23 1.518(7) .
C21 C49 1.380(7) .
C22 C25 1.518(8) .
C22 C24 1.531(8) .
C22 C40 1.549(9) .
C23 C39 1.434(14) .
C23 C48A 1.466(19) .
C23 C38 1.467(13) .
C23 C39A 1.496(15) .
C23 C48 1.705(14) .
C23 C38A 1.733(19) .
C26 N3 1.334(5) .
C26 C27 1.388(6) .
C27 C28 1.374(7) .
C28 C29 1.388(7) .
C28 C35 1.534(7) .
C29 C30 1.390(6) .
C30 N3 1.351(6) .
C30 C31 1.488(6) 2_557
C31 N7 1.362(5) .
C31 C32 1.376(7) .
C31 C30 1.488(6) 2_557
C32 C44 1.386(6) .
C33 N7 1.339(5) .
C33 C34 1.376(7) .
C34 C44 1.401(7) .
C35 C47 1.502(11) .
C35 C36 1.513(8) .
C35 C37 1.563(9) .
C42 C80A 1.46(2) .
C42 C81A 1.51(2) .
C42 C81 1.51(2) .
C42 C80 1.513(18) .
C42 C44 1.528(8) .
C42 C82A 1.566(18) .
C42 C82 1.57(2) .
N1 C49 1.334(6) .
N1 Ru1 2.048(4) .
N2 Ru1 2.058(3) .
N3 Ru2 2.057(4) .
N4 Ru1 2.064(4) .
N5 Ru2 2.048(4) .
N7 Ru2 2.060(4) .
P2 F8B 1.459(16) .
P2 F10A 1.468(16) .
P2 F11 1.515(8) .
P2 F12A 1.526(10) .
P2 F7 1.555(6) .
P2 F9 1.570(4) .
P2 F8A 1.621(14) .
P2 F10B 1.67(3) .
P2 F12B 1.705(13) .
Ru1 N1 2.047(4) 2_557
Ru1 N2 2.058(3) 2_557
Ru1 N4 2.064(4) 2_557
Ru2 N5 2.048(4) 2_557
Ru2 N3 2.057(4) 2_557
Ru2 N7 2.060(4) 2_557
C11A C60B 1.507(19) .
P1B F2B 1.550(11) .
P1B F3B 1.568(9) .
P1B F4B 1.578(9) .
P1B F5B 1.606(8) .
P1B F6B 1.610(8) .
P1B F1B 1.623(12) .
C60B C64B 1.363(14) .
C60B C61B 1.388(13) .
C62B C63B 1.29(2) .
C62B C61B 1.400(16) .
C63B C66B 1.465(9) .
C63B C65B 1.52(3) .
C64B C65B 1.42(2) .
C66B C68B 1.446(9) .
C66B C67B 1.460(9) .
C66B C69B 1.487(9) .
C2B C61A 1.55(3) .
C60A C64A 1.363(19) .
C60A C61A 1.421(15) .
C61A C62A 1.363(19) .
C62A C63A 1.44(2) .
C63A C65A 1.36(2) .
C64A C65A 1.42(2) .
C65A C66A 1.58(2) .
C66A C68A 1.45(4) .
C66A C67A 1.51(4) .
C66A C69A 1.63(7) .
P1A F5A 1.51(2) .
P1A F2A 1.524(17) .
P1A F1A 1.535(17) .
P1A F6A 1.61(2) .
P1A F3A 1.64(2) .
P1A F4A 1.71(2) .
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 0.213 0.250 0.065 2714 379 '11 (CH3)3COCH3'
2 -0.230 0.750 0.403 2714 379 '11 (CH3)3COCH3'
3 0.090 0.141 0.400 10 0 ' '
4 0.090 0.359 0.900 10 0 ' '
5 0.250 0.133 0.500 25 1 ' '
6 0.250 0.367 1.000 26 1 ' '
7 0.410 0.141 0.600 10 0 ' '
8 0.410 0.359 0.100 10 0 ' '
9 0.590 0.641 0.900 10 0 ' '
10 0.590 0.859 0.400 10 0 ' '
11 0.750 0.633 1.000 25 1 ' '
12 0.750 0.867 0.500 26 1 ' '
13 0.910 0.641 0.100 10 0 ' '
14 0.910 0.859 0.600 10 0 ' '
