#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:58:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178708 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/19/4081976.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_4081976
loop_
_publ_author_name
'Annibale, Vincent T.'
'Batcup, Rhys'
'Bai, Tao'
'Hughes, Sarah J.'
'Song, Datong'
_publ_section_title
;
 RuCp* Complexes of Ambidentate 4,5-Diazafluorene Derivatives: From
 Linkage Isomers to Coordination-Driven Self-Assembly
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6511
_journal_paper_doi               10.1021/om400846f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C75 H82 N4 P2 Ru2'
_chemical_formula_weight         1303.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                95.449(3)
_cell_angle_beta                 90.041(4)
_cell_angle_gamma                109.632(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8706(8)
_cell_length_b                   13.1610(9)
_cell_length_c                   21.4074(16)
_cell_measurement_reflns_used    49878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.823
_cell_volume                     3397.9(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49878
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.823
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       Block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+0.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9367
_reflns_number_total             11961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om400846f_si_001.cif
_cod_data_source_block           5pentane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4081976
#BEGIN Tags that were not found in dictionaries:
_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   0.856
_shelx_estimated_absorpt_t_max   0.910
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
Ru1 Ru 0.25805(2) 0.68855(2) 0.10096(2) 0.01514(8) Uani 1 1 d . .
Ru2 Ru 0.37435(2) 0.70262(2) 0.59514(2) 0.01590(8) Uani 1 1 d . .
P1 P 0.42821(6) 0.68962(7) 0.13964(4) 0.01603(19) Uani 1 1 d . .
P2 P 0.20748(6) 0.70727(6) 0.63585(4) 0.01659(19) Uani 1 1 d . .
N1 N 0.3401(2) 0.7158(2) 0.01183(12) 0.0174(6) Uani 1 1 d . .
N2 N 0.2243(2) 0.5215(2) 0.06199(13) 0.0182(6) Uani 1 1 d . .
N3 N 0.2922(2) 0.5311(2) 0.56425(12) 0.0178(6) Uani 1 1 d . .
N4 N 0.3026(2) 0.7157(2) 0.50523(12) 0.0191(6) Uani 1 1 d . .
C1 C 0.4006(3) 0.7999(3) -0.01764(15) 0.0205(7) Uani 1 1 d . .
H1 H 0.4074 0.8712 -0.0005 0.025 Uiso 1 1 calc R U
C2 C 0.4542(3) 0.7861(3) -0.07320(16) 0.0227(8) Uani 1 1 d . .
H2 H 0.4947 0.8486 -0.0929 0.027 Uiso 1 1 calc R U
C3 C 0.4507(3) 0.6850(3) -0.10061(15) 0.0215(8) Uani 1 1 d . .
H3 H 0.4904 0.6781 -0.1372 0.026 Uiso 1 1 calc R U
C4 C 0.3861(2) 0.5929(3) -0.07230(15) 0.0178(7) Uani 1 1 d . .
C5 C 0.3328(2) 0.6177(2) -0.01759(15) 0.0164(7) Uani 1 1 d . .
C6 C 0.2746(2) 0.5234(2) 0.00730(15) 0.0162(7) Uani 1 1 d . .
C7 C 0.2885(2) 0.4340(2) -0.03226(16) 0.0180(7) Uani 1 1 d . .
C8 C 0.2337(3) 0.3324(3) -0.01117(17) 0.0237(8) Uani 1 1 d . .
H8 H 0.2355 0.2677 -0.0342 0.028 Uiso 1 1 calc R U
C9 C 0.1774(3) 0.3285(3) 0.04372(17) 0.0250(8) Uani 1 1 d . .
H9 H 0.1383 0.2598 0.0574 0.030 Uiso 1 1 calc R U
C10 C 0.1754(3) 0.4231(3) 0.08069(16) 0.0214(8) Uani 1 1 d . .
H10 H 0.1388 0.4164 0.1194 0.026 Uiso 1 1 calc R U
C11 C 0.6419(2) 0.5220(3) 0.08197(15) 0.0173(7) Uani 1 1 d . .
C12 C 0.5936(3) 0.5842(3) 0.12871(15) 0.0204(7) Uani 1 1 d . .
H12A H 0.6439 0.6602 0.1360 0.024 Uiso 1 1 calc R U
H12B H 0.5858 0.5520 0.1692 0.024 Uiso 1 1 calc R U
C13 C 0.4795(2) 0.5820(3) 0.10485(16) 0.0194(7) Uani 1 1 d . .
H13A H 0.4246 0.5110 0.1122 0.023 Uiso 1 1 calc R U
H13B H 0.4823 0.5857 0.0589 0.023 Uiso 1 1 calc R U
C14 C 0.4418(3) 0.6762(3) 0.22315(15) 0.0187(7) Uani 1 1 d . .
C15 C 0.5281(3) 0.7389(3) 0.26417(16) 0.0261(8) Uani 1 1 d . .
H15 H 0.5893 0.7928 0.2486 0.031 Uiso 1 1 calc R U
C16 C 0.5260(3) 0.7240(3) 0.32735(17) 0.0332(9) Uani 1 1 d . .
H16 H 0.5850 0.7686 0.3549 0.040 Uiso 1 1 calc R U
C17 C 0.4385(3) 0.6446(3) 0.35069(17) 0.0297(9) Uani 1 1 d . .
H17 H 0.4361 0.6364 0.3943 0.036 Uiso 1 1 calc R U
C18 C 0.3548(3) 0.5775(3) 0.31009(17) 0.0278(8) Uani 1 1 d . .
H18 H 0.2965 0.5205 0.3255 0.033 Uiso 1 1 calc R U
C19 C 0.3557(3) 0.5933(3) 0.24697(17) 0.0232(8) Uani 1 1 d . .
H19 H 0.2974 0.5475 0.2195 0.028 Uiso 1 1 calc R U
C20 C 0.5401(2) 0.8136(3) 0.12447(15) 0.0186(7) Uani 1 1 d . .
C21 C 0.5603(3) 0.9115(3) 0.16242(16) 0.0228(8) Uani 1 1 d . .
H21 H 0.5204 0.9127 0.1996 0.027 Uiso 1 1 calc R U
C22 C 0.6372(3) 1.0061(3) 0.14651(18) 0.0293(9) Uani 1 1 d . .
H22 H 0.6513 1.0714 0.1734 0.035 Uiso 1 1 calc R U
C23 C 0.6941(3) 1.0065(3) 0.09144(18) 0.0304(9) Uani 1 1 d . .
H23 H 0.7465 1.0719 0.0802 0.036 Uiso 1 1 calc R U
C24 C 0.6740(3) 0.9111(3) 0.05321(16) 0.0254(8) Uani 1 1 d . .
H24 H 0.7129 0.9109 0.0155 0.031 Uiso 1 1 calc R U
C25 C 0.5976(3) 0.8157(3) 0.06930(16) 0.0224(8) Uani 1 1 d . .
H25 H 0.5842 0.7507 0.0423 0.027 Uiso 1 1 calc R U
C26 C 0.1305(3) 0.6767(3) 0.16942(16) 0.0202(7) Uani 1 1 d . .
C27 C 0.2170(3) 0.7802(3) 0.18145(16) 0.0203(7) Uani 1 1 d . .
C28 C 0.2259(3) 0.8381(3) 0.12748(16) 0.0208(7) Uani 1 1 d . .
C29 C 0.1408(3) 0.7712(3) 0.08233(16) 0.0196(7) Uani 1 1 d . .
C30 C 0.0831(2) 0.6733(3) 0.10806(16) 0.0196(7) Uani 1 1 d . .
C31 C 0.0838(3) 0.5950(3) 0.21557(16) 0.0253(8) Uani 1 1 d . .
H31A H 0.1413 0.5997 0.2468 0.038 Uiso 1 1 calc R U
H31B H 0.0574 0.5220 0.1933 0.038 Uiso 1 1 calc R U
H31C H 0.0222 0.6101 0.2367 0.038 Uiso 1 1 calc R U
C32 C 0.2755(3) 0.8272(3) 0.24381(16) 0.0280(8) Uani 1 1 d . .
H32A H 0.3491 0.8782 0.2370 0.042 Uiso 1 1 calc R U
H32B H 0.2825 0.7687 0.2667 0.042 Uiso 1 1 calc R U
H32C H 0.2330 0.8653 0.2683 0.042 Uiso 1 1 calc R U
C33 C 0.2962(3) 0.9535(3) 0.12209(19) 0.0321(9) Uani 1 1 d . .
H33A H 0.2588 1.0021 0.1408 0.048 Uiso 1 1 calc R U
H33B H 0.3083 0.9647 0.0777 0.048 Uiso 1 1 calc R U
H33C H 0.3674 0.9691 0.1442 0.048 Uiso 1 1 calc R U
C34 C 0.1174(3) 0.8020(3) 0.01945(17) 0.0304(9) Uani 1 1 d . .
H34A H 0.0703 0.7374 -0.0064 0.046 Uiso 1 1 calc R U
H34B H 0.1870 0.8334 -0.0015 0.046 Uiso 1 1 calc R U
H34C H 0.0795 0.8555 0.0252 0.046 Uiso 1 1 calc R U
C35 C -0.0135(3) 0.5814(3) 0.07790(17) 0.0255(8) Uani 1 1 d . .
H35A H -0.0821 0.5860 0.0958 0.038 Uiso 1 1 calc R U
H35B H -0.0056 0.5121 0.0857 0.038 Uiso 1 1 calc R U
H35C H -0.0158 0.5863 0.0326 0.038 Uiso 1 1 calc R U
C36 C 0.2754(3) 0.4368(3) 0.58785(17) 0.0246(8) Uani 1 1 d . .
H36 H 0.3103 0.4358 0.6268 0.030 Uiso 1 1 calc R U
C37 C 0.2067(3) 0.3388(3) 0.55581(18) 0.0281(8) Uani 1 1 d . .
H37 H 0.1980 0.2730 0.5735 0.034 Uiso 1 1 calc R U
C38 C 0.1515(3) 0.3341(3) 0.49983(17) 0.0253(8) Uani 1 1 d . .
H38 H 0.1051 0.2665 0.4797 0.030 Uiso 1 1 calc R U
C39 C 0.1649(2) 0.4310(2) 0.47293(15) 0.0182(7) Uani 1 1 d . .
C40 C 0.2405(2) 0.5243(2) 0.50896(15) 0.0164(7) Uani 1 1 d . .
C41 C 0.2449(2) 0.6149(2) 0.48016(15) 0.0164(7) Uani 1 1 d . .
C42 C 0.1711(2) 0.5816(3) 0.42603(15) 0.0175(7) Uani 1 1 d . .
C43 C 0.1634(3) 0.6689(3) 0.39511(15) 0.0233(8) Uani 1 1 d . .
H43 H 0.1159 0.6567 0.3592 0.028 Uiso 1 1 calc R U
C44 C 0.2270(3) 0.7725(3) 0.41853(16) 0.0249(8) Uani 1 1 d . .
H44 H 0.2250 0.8315 0.3968 0.030 Uiso 1 1 calc R U
C45 C 0.2943(3) 0.7947(3) 0.47297(16) 0.0228(8) Uani 1 1 d . .
H45 H 0.3352 0.8679 0.4873 0.027 Uiso 1 1 calc R U
C46 C -0.1228(2) 0.5338(3) 0.57883(15) 0.0179(7) Uani 1 1 d . .
C47 C -0.0307(2) 0.6028(3) 0.62413(15) 0.0201(7) Uani 1 1 d . .
H47A H -0.0429 0.5751 0.6659 0.024 Uiso 1 1 calc R U
H47B H -0.0310 0.6783 0.6287 0.024 Uiso 1 1 calc R U
C48 C 0.0817(2) 0.6015(3) 0.60080(16) 0.0188(7) Uani 1 1 d . .
H48A H 0.0818 0.6062 0.5549 0.023 Uiso 1 1 calc R U
H48B H 0.0874 0.5302 0.6075 0.023 Uiso 1 1 calc R U
C49 C 0.1850(2) 0.6929(3) 0.71961(15) 0.0191(7) Uani 1 1 d . .
C50 C 0.1304(3) 0.7469(3) 0.75840(17) 0.0280(8) Uani 1 1 d . .
H50 H 0.0996 0.7953 0.7417 0.034 Uiso 1 1 calc R U
C51 C 0.1204(3) 0.7307(3) 0.82208(18) 0.0373(10) Uani 1 1 d . .
H51 H 0.0845 0.7694 0.8487 0.045 Uiso 1 1 calc R U
C52 C 0.1622(3) 0.6592(3) 0.84605(18) 0.0383(10) Uani 1 1 d . .
H52 H 0.1572 0.6500 0.8896 0.046 Uiso 1 1 calc R U
C53 C 0.2115(3) 0.6008(3) 0.80746(18) 0.0343(9) Uani 1 1 d . .
H53 H 0.2374 0.5488 0.8239 0.041 Uiso 1 1 calc R U
C54 C 0.2233(3) 0.6177(3) 0.74437(17) 0.0270(8) Uani 1 1 d . .
H54 H 0.2580 0.5775 0.7179 0.032 Uiso 1 1 calc R U
C55 C 0.1812(3) 0.8324(3) 0.62299(17) 0.0237(8) Uani 1 1 d . .
C56 C 0.2232(3) 0.9270(3) 0.6637(2) 0.0338(9) Uani 1 1 d . .
H56 H 0.2620 0.9264 0.7013 0.041 Uiso 1 1 calc R U
C57 C 0.2086(3) 1.0221(3) 0.6493(3) 0.0507(13) Uani 1 1 d . .
H57 H 0.2367 1.0862 0.6774 0.061 Uiso 1 1 calc R U
C58 C 0.1537(4) 1.0238(3) 0.5946(3) 0.0584(15) Uani 1 1 d . .
H58 H 0.1438 1.0891 0.5852 0.070 Uiso 1 1 calc R U
C59 C 0.1127(3) 0.9311(4) 0.5530(2) 0.0478(12) Uani 1 1 d . .
H59 H 0.0758 0.9329 0.5149 0.057 Uiso 1 1 calc R U
C60 C 0.1258(3) 0.8364(3) 0.56745(18) 0.0297(9) Uani 1 1 d . .
H60 H 0.0968 0.7725 0.5392 0.036 Uiso 1 1 calc R U
C61 C 0.5414(2) 0.6922(3) 0.59812(16) 0.0207(8) Uani 1 1 d . .
C62 C 0.5014(2) 0.6981(3) 0.66106(15) 0.0193(7) Uani 1 1 d . .
C63 C 0.4842(2) 0.7998(3) 0.67227(15) 0.0205(8) Uani 1 1 d . .
C64 C 0.5078(3) 0.8554(3) 0.61657(17) 0.0241(8) Uani 1 1 d . .
C65 C 0.5465(2) 0.7876(3) 0.57109(16) 0.0243(8) Uani 1 1 d . .
C66 C 0.5748(3) 0.6002(3) 0.56903(18) 0.0291(9) Uani 1 1 d . .
H66A H 0.5806 0.6041 0.5236 0.044 Uiso 1 1 calc R U
H66B H 0.5193 0.5312 0.5772 0.044 Uiso 1 1 calc R U
H66C H 0.6465 0.6051 0.5873 0.044 Uiso 1 1 calc R U
C67 C 0.4976(3) 0.6206(3) 0.70830(17) 0.0284(8) Uani 1 1 d . .
H67A H 0.4676 0.5462 0.6882 0.043 Uiso 1 1 calc R U
H67B H 0.4503 0.6307 0.7425 0.043 Uiso 1 1 calc R U
H67C H 0.5723 0.6341 0.7252 0.043 Uiso 1 1 calc R U
C68 C 0.4607(3) 0.8485(3) 0.73473(17) 0.0282(8) Uani 1 1 d . .
H68A H 0.5300 0.8838 0.7592 0.042 Uiso 1 1 calc R U
H68B H 0.4113 0.7913 0.7576 0.042 Uiso 1 1 calc R U
H68C H 0.4255 0.9023 0.7282 0.042 Uiso 1 1 calc R U
C69 C 0.5115(3) 0.9686(3) 0.60999(19) 0.0349(9) Uani 1 1 d . .
H69A H 0.4545 0.9844 0.6354 0.052 Uiso 1 1 calc R U
H69B H 0.4984 0.9760 0.5658 0.052 Uiso 1 1 calc R U
H69C H 0.5843 1.0197 0.6244 0.052 Uiso 1 1 calc R U
C70 C 0.5846(3) 0.8162(3) 0.50691(17) 0.0348(9) Uani 1 1 d . .
H70A H 0.5308 0.8408 0.4860 0.052 Uiso 1 1 calc R U
H70B H 0.5913 0.7523 0.4822 0.052 Uiso 1 1 calc R U
H70C H 0.6565 0.8743 0.5106 0.052 Uiso 1 1 calc R U
C71 C 0.8455(5) 0.9649(4) 0.6210(3) 0.0774(17) Uani 1 1 d . .
H71A H 0.7697 0.9660 0.6214 0.116 Uiso 1 1 calc R U
H71B H 0.8681 0.9590 0.5774 0.116 Uiso 1 1 calc R U
H71C H 0.8951 1.0319 0.6435 0.116 Uiso 1 1 calc R U
C72 C 0.8508(5) 0.8690(5) 0.6525(3) 0.0795(17) Uani 1 1 d . .
H72A H 0.8123 0.8021 0.6248 0.095 Uiso 1 1 calc R U
H72B H 0.9291 0.8744 0.6568 0.095 Uiso 1 1 calc R U
C73 C 0.8029(4) 0.8584(4) 0.7140(3) 0.0691(15) Uani 1 1 d . .
H73A H 0.7245 0.8529 0.7094 0.083 Uiso 1 1 calc R U
H73B H 0.8410 0.9258 0.7414 0.083 Uiso 1 1 calc R U
C74 C 0.8075(4) 0.7630(5) 0.7471(3) 0.0786(17) Uani 1 1 d . .
H74A H 0.7694 0.6949 0.7203 0.094 Uiso 1 1 calc R U
H74B H 0.8856 0.7684 0.7531 0.094 Uiso 1 1 calc R U
C75 C 0.7549(6) 0.7589(5) 0.8097(3) 0.104(2) Uani 1 1 d . .
H75A H 0.7999 0.8201 0.8387 0.156 Uiso 1 1 calc R U
H75B H 0.7495 0.6907 0.8265 0.156 Uiso 1 1 calc R U
H75C H 0.6809 0.7633 0.8047 0.156 Uiso 1 1 calc R U
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'
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
C28 Ru1 N2 157.78(11) . .
C28 Ru1 C27 38.34(12) . .
N2 Ru1 C27 139.87(11) . .
C28 Ru1 C26 64.89(12) . .
N2 Ru1 C26 103.55(11) . .
C27 Ru1 C26 38.63(12) . .
C28 Ru1 N1 103.78(11) . .
N2 Ru1 N1 80.20(10) . .
C27 Ru1 N1 139.64(11) . .
C26 Ru1 N1 158.26(11) . .
C28 Ru1 C29 38.78(12) . .
N2 Ru1 C29 119.66(11) . .
C27 Ru1 C29 63.92(12) . .
C26 Ru1 C29 64.07(12) . .
N1 Ru1 C29 95.25(11) . .
C28 Ru1 C30 64.32(12) . .
N2 Ru1 C30 94.61(10) . .
C27 Ru1 C30 63.92(12) . .
C26 Ru1 C30 38.37(12) . .
N1 Ru1 C30 120.59(11) . .
C29 Ru1 C30 37.68(12) . .
C28 Ru1 P1 113.39(9) . .
N2 Ru1 P1 88.62(7) . .
C27 Ru1 P1 97.90(9) . .
C26 Ru1 P1 116.28(9) . .
N1 Ru1 P1 84.98(7) . .
C29 Ru1 P1 151.42(9) . .
C30 Ru1 P1 154.41(9) . .
C64 Ru2 C63 38.62(13) . .
C64 Ru2 C62 64.98(13) . .
C63 Ru2 C62 38.24(12) . .
C64 Ru2 N4 105.14(12) . .
C63 Ru2 N4 141.93(11) . .
C62 Ru2 N4 157.22(11) . .
C64 Ru2 N3 158.83(11) . .
C63 Ru2 N3 137.63(11) . .
C62 Ru2 N3 102.25(11) . .
N4 Ru2 N3 80.12(10) . .
C64 Ru2 C61 64.36(12) . .
C63 Ru2 C61 63.74(12) . .
C62 Ru2 C61 38.59(12) . .
N4 Ru2 C61 118.93(11) . .
N3 Ru2 C61 94.97(11) . .
C64 Ru2 C65 38.92(12) . .
C63 Ru2 C65 63.91(12) . .
C62 Ru2 C65 64.02(13) . .
N4 Ru2 C65 95.10(11) . .
N3 Ru2 C65 121.09(11) . .
C61 Ru2 C65 37.40(12) . .
C64 Ru2 P2 112.27(9) . .
C63 Ru2 P2 98.34(9) . .
C62 Ru2 P2 117.68(9) . .
N4 Ru2 P2 84.89(7) . .
N3 Ru2 P2 88.44(7) . .
C61 Ru2 P2 156.18(9) . .
C65 Ru2 P2 150.11(9) . .
C14 P1 C20 105.79(15) . .
C14 P1 C13 100.48(15) . .
C20 P1 C13 102.29(15) . .
C14 P1 Ru1 117.93(10) . .
C20 P1 Ru1 111.53(10) . .
C13 P1 Ru1 116.99(10) . .
C49 P2 C55 104.71(16) . .
C49 P2 C48 100.66(15) . .
C55 P2 C48 102.29(15) . .
C49 P2 Ru2 118.60(11) . .
C55 P2 Ru2 112.62(11) . .
C48 P2 Ru2 115.94(11) . .
C1 N1 C5 114.3(3) . .
C1 N1 Ru1 137.8(2) . .
C5 N1 Ru1 107.6(2) . .
C10 N2 C6 115.4(3) . .
C10 N2 Ru1 136.7(2) . .
C6 N2 Ru1 107.6(2) . .
C36 N3 C40 115.2(3) . .
C36 N3 Ru2 136.8(2) . .
C40 N3 Ru2 107.8(2) . .
C45 N4 C41 114.8(3) . .
C45 N4 Ru2 137.3(2) . .
C41 N4 Ru2 107.6(2) . .
N1 C1 C2 122.0(3) . .
C3 C2 C1 122.7(3) . .
C2 C3 C4 117.8(3) . .
C3 C4 C5 113.9(3) . .
C3 C4 C11 138.3(3) . 2_665
C5 C4 C11 107.8(3) . 2_665
N1 C5 C6 121.2(3) . .
N1 C5 C4 129.1(3) . .
C6 C5 C4 109.5(3) . .
N2 C6 C5 123.1(3) . .
N2 C6 C7 128.6(3) . .
C5 C6 C7 108.0(3) . .
C8 C7 C11 138.8(3) . 2_665
C8 C7 C6 113.5(3) . .
C11 C7 C6 107.7(3) 2_665 .
C9 C8 C7 118.5(3) . .
C8 C9 C10 122.6(3) . .
N2 C10 C9 121.0(3) . .
C4 C11 C7 107.0(3) 2_665 2_665
C4 C11 C12 126.7(3) 2_665 .
C7 C11 C12 125.6(3) 2_665 .
C11 C12 C13 110.8(3) . .
C12 C13 P1 117.3(2) . .
C15 C14 C19 118.1(3) . .
C15 C14 P1 126.4(3) . .
C19 C14 P1 115.5(2) . .
C16 C15 C14 120.8(3) . .
C15 C16 C17 120.5(3) . .
C18 C17 C16 119.6(3) . .
C17 C18 C19 120.0(3) . .
C18 C19 C14 120.9(3) . .
C25 C20 C21 117.9(3) . .
C25 C20 P1 119.6(2) . .
C21 C20 P1 121.9(2) . .
C22 C21 C20 120.9(3) . .
C21 C22 C23 120.3(3) . .
C24 C23 C22 119.4(3) . .
C23 C24 C25 120.5(3) . .
C24 C25 C20 120.9(3) . .
C30 C26 C27 107.1(3) . .
C30 C26 C31 125.0(3) . .
C27 C26 C31 127.0(3) . .
C30 C26 Ru1 71.62(18) . .
C27 C26 Ru1 70.67(18) . .
C31 C26 Ru1 130.9(2) . .
C28 C27 C26 108.8(3) . .
C28 C27 C32 125.0(3) . .
C26 C27 C32 125.6(3) . .
C28 C27 Ru1 70.52(18) . .
C26 C27 Ru1 70.70(18) . .
C32 C27 Ru1 132.2(2) . .
C27 C28 C29 107.1(3) . .
C27 C28 C33 126.7(3) . .
C29 C28 C33 125.4(3) . .
C27 C28 Ru1 71.14(18) . .
C29 C28 Ru1 71.47(18) . .
C33 C28 Ru1 130.3(2) . .
C30 C29 C28 108.4(3) . .
C30 C29 C34 126.2(3) . .
C28 C29 C34 125.4(3) . .
C30 C29 Ru1 71.43(17) . .
C28 C29 Ru1 69.75(17) . .
C34 C29 Ru1 125.3(2) . .
C29 C30 C26 108.5(3) . .
C29 C30 C35 126.6(3) . .
C26 C30 C35 124.9(3) . .
C29 C30 Ru1 70.89(17) . .
C26 C30 Ru1 70.01(17) . .
C35 C30 Ru1 126.1(2) . .
N3 C36 C37 120.9(3) . .
C38 C37 C36 122.8(3) . .
C37 C38 C39 118.9(3) . .
C38 C39 C46 138.9(3) . 2_566
C38 C39 C40 112.6(3) . .
C46 C39 C40 108.4(3) 2_566 .
N3 C40 C41 122.2(3) . .
N3 C40 C39 129.4(3) . .
C41 C40 C39 108.1(3) . .
N4 C41 C40 122.3(3) . .
N4 C41 C42 128.8(3) . .
C40 C41 C42 108.6(3) . .
C43 C42 C46 138.6(3) . 2_566
C43 C42 C41 113.5(3) . .
C46 C42 C41 107.9(3) 2_566 .
C44 C43 C42 118.1(3) . .
C43 C44 C45 122.9(3) . .
N4 C45 C44 121.8(3) . .
C39 C46 C42 106.9(3) 2_566 2_566
C39 C46 C47 126.1(3) 2_566 .
C42 C46 C47 126.2(3) 2_566 .
C46 C47 C48 110.8(3) . .
C47 C48 P2 118.3(2) . .
C50 C49 C54 118.6(3) . .
C50 C49 P2 125.6(3) . .
C54 C49 P2 115.8(2) . .
C49 C50 C51 120.3(4) . .
C52 C51 C50 120.2(4) . .
C51 C52 C53 120.2(4) . .
C52 C53 C54 120.0(4) . .
C49 C54 C53 120.7(3) . .
C56 C55 C60 118.5(3) . .
C56 C55 P2 122.3(3) . .
C60 C55 P2 118.9(3) . .
C57 C56 C55 120.2(4) . .
C58 C57 C56 120.2(4) . .
C57 C58 C59 120.5(4) . .
C60 C59 C58 119.4(4) . .
C59 C60 C55 121.1(4) . .
C65 C61 C62 108.7(3) . .
C65 C61 C66 127.1(3) . .
C62 C61 C66 124.1(3) . .
C65 C61 Ru2 71.53(18) . .
C62 C61 Ru2 69.87(17) . .
C66 C61 Ru2 126.2(2) . .
C63 C62 C61 107.1(3) . .
C63 C62 C67 126.6(3) . .
C61 C62 C67 125.6(3) . .
C63 C62 Ru2 70.84(17) . .
C61 C62 Ru2 71.54(17) . .
C67 C62 Ru2 130.4(2) . .
C62 C63 C64 109.3(3) . .
C62 C63 C68 125.5(3) . .
C64 C63 C68 124.7(3) . .
C62 C63 Ru2 70.92(17) . .
C64 C63 Ru2 70.39(18) . .
C68 C63 Ru2 131.4(2) . .
C63 C64 C65 106.5(3) . .
C63 C64 C69 126.8(3) . .
C65 C64 C69 125.9(3) . .
C63 C64 Ru2 71.00(17) . .
C65 C64 Ru2 71.93(17) . .
C69 C64 Ru2 130.0(2) . .
C61 C65 C64 108.3(3) . .
C61 C65 C70 126.9(3) . .
C64 C65 C70 124.8(3) . .
C61 C65 Ru2 71.07(18) . .
C64 C65 Ru2 69.14(17) . .
C70 C65 Ru2 125.4(2) . .
C73 C72 C71 115.1(5) . .
C72 C73 C74 116.4(5) . .
C75 C74 C73 112.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C28 2.169(3) .
Ru1 N2 2.174(3) .
Ru1 C27 2.177(3) .
Ru1 C26 2.177(3) .
Ru1 N1 2.182(3) .
Ru1 C29 2.192(3) .
Ru1 C30 2.199(3) .
Ru1 P1 2.3360(8) .
Ru2 C64 2.169(3) .
Ru2 C63 2.177(3) .
Ru2 C62 2.178(3) .
Ru2 N4 2.180(3) .
Ru2 N3 2.183(3) .
Ru2 C61 2.201(3) .
Ru2 C65 2.207(3) .
Ru2 P2 2.3360(9) .
P1 C14 1.827(3) .
P1 C20 1.835(3) .
P1 C13 1.851(3) .
P2 C49 1.834(3) .
P2 C55 1.834(3) .
P2 C48 1.845(3) .
N1 C1 1.335(4) .
N1 C5 1.355(4) .
N2 C10 1.336(4) .
N2 C6 1.337(4) .
N3 C36 1.335(4) .
N3 C40 1.339(4) .
N4 C45 1.334(4) .
N4 C41 1.342(4) .
C1 C2 1.403(4) .
C2 C3 1.388(5) .
C3 C4 1.411(4) .
C4 C5 1.424(4) .
C4 C11 1.426(4) 2_665
C5 C6 1.374(4) .
C6 C7 1.444(4) .
C7 C8 1.403(4) .
C7 C11 1.428(4) 2_665
C8 C9 1.377(5) .
C9 C10 1.417(5) .
C11 C4 1.426(4) 2_665
C11 C7 1.428(4) 2_665
C11 C12 1.499(4) .
C12 C13 1.544(4) .
C14 C15 1.390(5) .
C14 C19 1.404(4) .
C15 C16 1.384(5) .
C16 C17 1.386(5) .
C17 C18 1.383(5) .
C18 C19 1.386(5) .
C20 C25 1.392(5) .
C20 C21 1.401(4) .
C21 C22 1.378(4) .
C22 C23 1.388(5) .
C23 C24 1.377(5) .
C24 C25 1.384(4) .
C26 C30 1.438(5) .
C26 C27 1.440(4) .
C26 C31 1.504(4) .
C27 C28 1.427(5) .
C27 C32 1.503(5) .
C28 C29 1.448(5) .
C28 C33 1.500(5) .
C29 C30 1.418(4) .
C29 C34 1.501(5) .
C30 C35 1.505(4) .
C36 C37 1.407(5) .
C37 C38 1.378(5) .
C38 C39 1.407(5) .
C39 C46 1.415(5) 2_566
C39 C40 1.437(4) .
C40 C41 1.379(4) .
C41 C42 1.435(4) .
C42 C43 1.410(5) .
C42 C46 1.428(4) 2_566
C43 C44 1.378(5) .
C44 C45 1.399(5) .
C46 C39 1.415(5) 2_566
C46 C42 1.428(4) 2_566
C46 C47 1.509(4) .
C47 C48 1.536(4) .
C49 C50 1.383(5) .
C49 C54 1.390(5) .
C50 C51 1.399(5) .
C51 C52 1.367(6) .
C52 C53 1.372(5) .
C53 C54 1.390(5) .
C55 C56 1.393(5) .
C55 C60 1.400(5) .
C56 C57 1.388(5) .
C57 C58 1.373(7) .
C58 C59 1.386(7) .
C59 C60 1.375(5) .
C61 C65 1.413(5) .
C61 C62 1.447(4) .
C61 C66 1.499(4) .
C62 C63 1.427(5) .
C62 C67 1.493(5) .
C63 C64 1.437(5) .
C63 C68 1.503(5) .
C64 C65 1.458(5) .
C64 C69 1.495(5) .
C65 C70 1.498(5) .
C71 C72 1.507(7) .
C72 C73 1.453(7) .
C73 C74 1.517(7) .
C74 C75 1.499(8) .
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 0.000 0.000 0.000 410 168 ' '
