#------------------------------------------------------------------------------
#$Date: 2015-12-07 22:21:26 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170872 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037569.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_7037569
loop_
_publ_author_name
'McQueen, Caitlin M. A.'
'Hill, Anthony F.'
'Ma, Chenxi'
'Ward, Jas S.'
_publ_section_title
;
 Ruthenium and osmium complexes of dihydroperimidine-based N-heterocyclic
 carbene pincer ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20376
_journal_page_last               20385
_journal_paper_doi               10.1039/c5dt03728j
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        local
_chemical_formula_moiety         'C47 H65 Cl2 N3 P2 Ru, 0.5(C6 H14)'
_chemical_formula_sum            'C50 H72 Cl2 N3 P2 Ru'
_chemical_formula_weight         949.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2014-04-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.6407(16)
_cell_angle_beta                 105.8871(17)
_cell_angle_gamma                103.3678(18)
_cell_formula_units_Z            2
_cell_length_a                   12.1895(3)
_cell_length_b                   13.3031(4)
_cell_length_c                   17.2277(6)
_cell_measurement_reflns_used    51850
_cell_measurement_temperature    200
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.55
_cell_volume                     2460.49(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11695
_diffrn_reflns_theta_full        27.085
_diffrn_reflns_theta_max         27.923
_diffrn_reflns_theta_min         2.582
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0035645
_refine_ls_shift/su_mean         0.0001671
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 8.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1172
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8763
_reflns_number_total             11695
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      25.03
_oxford_refine_ls_r_factor_ref   0.0909
_oxford_refine_ls_scale          0.22345(10)
_oxford_reflns_number_all        11662
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c5dt03728j1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H72 Cl2 N3 P2 Ru1'
_cod_database_code               7037569
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) H   ( 783,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Ru1 Ru 0.27398(3) 0.28460(2) 0.672264(19) 0.0216 1.0000 Uani .
N1 N 0.1980(2) 0.3872(2) 0.53819(18) 0.0235 1.0000 Uani .
N2 N 0.0379(2) 0.2564(2) 0.54079(18) 0.0230 1.0000 Uani .
N3 N 0.4565(3) 0.2414(3) 0.8178(2) 0.0372 1.0000 Uani .
P1 P 0.41707(8) 0.38025(8) 0.63004(6) 0.0241 1.0000 Uani .
P2 P 0.09421(8) 0.20474(8) 0.68717(6) 0.0239 1.0000 Uani .
C1 C 0.1589(3) 0.3117(3) 0.5739(2) 0.0230 1.0000 Uani .
C2 C 0.1223(3) 0.4179(3) 0.4767(2) 0.0246 1.0000 Uani .
C3 C 0.1636(3) 0.5047(3) 0.4504(2) 0.0300 1.0000 Uani .
C4 C 0.0832(4) 0.5270(3) 0.3862(2) 0.0328 1.0000 Uani .
C5 C -0.0356(4) 0.4639(3) 0.3483(2) 0.0335 1.0000 Uani .
C6 C -0.0815(3) 0.3756(3) 0.3746(2) 0.0286 1.0000 Uani .
C7 C -0.2035(4) 0.3086(4) 0.3385(3) 0.0373 1.0000 Uani .
C8 C -0.2420(4) 0.2235(4) 0.3657(3) 0.0370 1.0000 Uani .
C9 C -0.1641(3) 0.2018(3) 0.4318(2) 0.0309 1.0000 Uani .
C10 C -0.0447(3) 0.2687(3) 0.4707(2) 0.0239 1.0000 Uani .
C11 C -0.0009(3) 0.3542(3) 0.4407(2) 0.0241 1.0000 Uani .
C21 C 0.3280(3) 0.4492(3) 0.5708(2) 0.0280 1.0000 Uani .
C22 C -0.0099(3) 0.1752(3) 0.5776(2) 0.0267 1.0000 Uani .
C31 C 0.4794(3) 0.3119(3) 0.5534(2) 0.0293 1.0000 Uani .
C32 C 0.3829(4) 0.2406(3) 0.4660(2) 0.0345 1.0000 Uani .
C33 C 0.4379(4) 0.1832(4) 0.4054(3) 0.0433 1.0000 Uani .
C34 C 0.5064(4) 0.1144(4) 0.4451(3) 0.0480 1.0000 Uani .
C35 C 0.6034(4) 0.1856(4) 0.5306(3) 0.0432 1.0000 Uani .
C36 C 0.5515(4) 0.2444(3) 0.5922(3) 0.0355 1.0000 Uani .
C41 C 0.5445(3) 0.5023(3) 0.7091(2) 0.0283 1.0000 Uani .
C42 C 0.6307(4) 0.5569(4) 0.6707(3) 0.0430 1.0000 Uani .
C43 C 0.7254(4) 0.6633(4) 0.7373(3) 0.0552 1.0000 Uani .
C44 C 0.7934(4) 0.6427(4) 0.8153(3) 0.0542 1.0000 Uani .
C45 C 0.7087(4) 0.5884(4) 0.8540(3) 0.0501 1.0000 Uani .
C46 C 0.6133(4) 0.4820(3) 0.7889(3) 0.0394 1.0000 Uani .
C51 C 0.0606(4) 0.0696(3) 0.7016(3) 0.0382 1.0000 Uani .
C52 C -0.0650(5) -0.0005(4) 0.6755(4) 0.0637 1.0000 Uani .
C53 C -0.0742(4) -0.1145(3) 0.6797(3) 0.0452 1.0000 Uani .
C54 C 0.0087(5) -0.1166(4) 0.7603(4) 0.0777 1.0000 Uani .
C55 C 0.1313(4) -0.0415(5) 0.7916(4) 0.0722 1.0000 Uani .
C56 C 0.1462(4) 0.0691(4) 0.7832(3) 0.0507 1.0000 Uani .
C61 C 0.0399(3) 0.2959(3) 0.7566(2) 0.0276 1.0000 Uani .
C62 C 0.1191(4) 0.3351(4) 0.8515(3) 0.0376 1.0000 Uani .
C63 C 0.0909(4) 0.4308(4) 0.9023(3) 0.0494 1.0000 Uani .
C64 C -0.0417(4) 0.3991(4) 0.8926(3) 0.0504 1.0000 Uani .
C65 C -0.1229(4) 0.3532(4) 0.7993(3) 0.0445 1.0000 Uani .
C66 C -0.0926(4) 0.2597(4) 0.7477(3) 0.0401 1.0000 Uani .
C70 C 0.3875(3) 0.2584(3) 0.7654(2) 0.0278 1.0000 Uani .
C71 C 0.5524(4) 0.2407(3) 0.8845(3) 0.0364 1.0000 Uani .
C72 C 0.6259(4) 0.1813(4) 0.8644(3) 0.0444 1.0000 Uani .
C73 C 0.7246(4) 0.1884(4) 0.9330(4) 0.0566 1.0000 Uani .
C74 C 0.7462(4) 0.2508(4) 1.0166(3) 0.0572 1.0000 Uani .
C75 C 0.6685(5) 0.3046(4) 1.0330(3) 0.0576 1.0000 Uani .
C76 C 0.5696(4) 0.3011(4) 0.9681(3) 0.0482 1.0000 Uani .
C77 C 0.6001(5) 0.1121(5) 0.7738(4) 0.0638 1.0000 Uani .
C78 C 0.8559(5) 0.2570(6) 1.0895(4) 0.0892 1.0000 Uani .
C79 C 0.4815(6) 0.3578(5) 0.9867(4) 0.0795 1.0000 Uani .
C80 C 0.4716(7) 0.1682(6) 0.1603(5) 0.0960 1.0000 Uani .
C81 C 0.5388(7) 0.0930(6) 0.1193(4) 0.0956 1.0000 Uani .
C82 C 0.4665(7) 0.0383(5) 0.0192(5) 0.0960 1.0000 Uani .
Cl1 Cl 0.24393(9) 0.10029(8) 0.57950(6) 0.0342 1.0000 Uani .
Cl2 Cl 0.30097(8) 0.46775(7) 0.76532(6) 0.0303 1.0000 Uani .
H31 H 0.2437 0.5489 0.4755 0.0363 1.0000 Uiso R
H41 H 0.1130 0.5859 0.3695 0.0385 1.0000 Uiso R
H51 H -0.0863 0.4790 0.3058 0.0399 1.0000 Uiso R
H71 H -0.2564 0.3236 0.2965 0.0447 1.0000 Uiso R
H81 H -0.3217 0.1784 0.3405 0.0444 1.0000 Uiso R
H91 H -0.1922 0.1429 0.4489 0.0366 1.0000 Uiso R
H211 H 0.3419 0.5215 0.6094 0.0338 1.0000 Uiso R
H212 H 0.3515 0.4559 0.5234 0.0339 1.0000 Uiso R
H221 H -0.0879 0.1795 0.5790 0.0320 1.0000 Uiso R
H222 H -0.0200 0.1034 0.5426 0.0319 1.0000 Uiso R
H311 H 0.5360 0.3692 0.5447 0.0350 1.0000 Uiso R
H321 H 0.3243 0.1860 0.4743 0.0411 1.0000 Uiso R
H322 H 0.3431 0.2850 0.4405 0.0408 1.0000 Uiso R
H331 H 0.4940 0.2395 0.3958 0.0516 1.0000 Uiso R
H332 H 0.3749 0.1371 0.3508 0.0524 1.0000 Uiso R
H341 H 0.4498 0.0572 0.4536 0.0578 1.0000 Uiso R
H342 H 0.5419 0.0803 0.4069 0.0582 1.0000 Uiso R
H351 H 0.6417 0.1395 0.5554 0.0518 1.0000 Uiso R
H352 H 0.6632 0.2398 0.5217 0.0519 1.0000 Uiso R
H361 H 0.6155 0.2924 0.6450 0.0424 1.0000 Uiso R
H362 H 0.4977 0.1911 0.6053 0.0432 1.0000 Uiso R
H411 H 0.5067 0.5553 0.7290 0.0336 1.0000 Uiso R
H421 H 0.6708 0.5067 0.6504 0.0516 1.0000 Uiso R
H422 H 0.5857 0.5744 0.6234 0.0519 1.0000 Uiso R
H431 H 0.6846 0.7153 0.7536 0.0655 1.0000 Uiso R
H432 H 0.7820 0.6929 0.7123 0.0661 1.0000 Uiso R
H441 H 0.8488 0.7116 0.8579 0.0652 1.0000 Uiso R
H442 H 0.8387 0.5951 0.7997 0.0652 1.0000 Uiso R
H451 H 0.7553 0.5725 0.9013 0.0600 1.0000 Uiso R
H452 H 0.6690 0.6382 0.8750 0.0594 1.0000 Uiso R
H461 H 0.5577 0.4538 0.8149 0.0468 1.0000 Uiso R
H462 H 0.6520 0.4291 0.7719 0.0471 1.0000 Uiso R
H511 H 0.0861 0.0261 0.6584 0.0470 1.0000 Uiso R
H521 H -0.0995 0.0359 0.7165 0.0780 1.0000 Uiso R
H522 H -0.1101 -0.0065 0.6171 0.0770 1.0000 Uiso R
H531 H -0.1559 -0.1501 0.6735 0.0548 1.0000 Uiso R
H532 H -0.0559 -0.1536 0.6328 0.0547 1.0000 Uiso R
H541 H -0.0232 -0.0919 0.8043 0.0934 1.0000 Uiso R
H542 H 0.0079 -0.1905 0.7554 0.0928 1.0000 Uiso R
H551 H 0.1744 -0.0353 0.8497 0.0872 1.0000 Uiso R
H552 H 0.1692 -0.0757 0.7546 0.0878 1.0000 Uiso R
H561 H 0.1254 0.1109 0.8288 0.0614 1.0000 Uiso R
H562 H 0.2276 0.1056 0.7907 0.0613 1.0000 Uiso R
H611 H 0.0520 0.3613 0.7403 0.0325 1.0000 Uiso R
H621 H 0.1013 0.2744 0.8724 0.0450 1.0000 Uiso R
H622 H 0.2031 0.3564 0.8589 0.0452 1.0000 Uiso R
H631 H 0.1398 0.4526 0.9631 0.0593 1.0000 Uiso R
H632 H 0.1102 0.4925 0.8824 0.0594 1.0000 Uiso R
H641 H -0.0591 0.4627 0.9214 0.0611 1.0000 Uiso R
H642 H -0.0577 0.3427 0.9191 0.0608 1.0000 Uiso R
H651 H -0.2061 0.3264 0.7957 0.0529 1.0000 Uiso R
H652 H -0.1130 0.4120 0.7750 0.0529 1.0000 Uiso R
H661 H -0.1086 0.1991 0.7694 0.0480 1.0000 Uiso R
H662 H -0.1425 0.2355 0.6881 0.0480 1.0000 Uiso R
H731 H 0.7758 0.1505 0.9216 0.0678 1.0000 Uiso R
H751 H 0.6818 0.3448 1.0894 0.0692 1.0000 Uiso R
H771 H 0.6557 0.0723 0.7721 0.0952 1.0000 Uiso R
H772 H 0.5198 0.0616 0.7500 0.0948 1.0000 Uiso R
H773 H 0.6073 0.1578 0.7397 0.0951 1.0000 Uiso R
H781 H 0.8503 0.2902 1.1440 0.1332 1.0000 Uiso R
H782 H 0.8607 0.1850 1.0853 0.1330 1.0000 Uiso R
H783 H 0.9280 0.3003 1.0862 0.1332 1.0000 Uiso R
H791 H 0.5116 0.4030 1.0462 0.1187 1.0000 Uiso R
H792 H 0.4052 0.3030 0.9742 0.1190 1.0000 Uiso R
H793 H 0.4693 0.4026 0.9516 0.1188 1.0000 Uiso R
H801 H 0.4991 0.1890 0.2205 0.1440 1.0000 Uiso R
H802 H 0.4839 0.2318 0.1438 0.1438 1.0000 Uiso R
H803 H 0.3860 0.1273 0.1364 0.1435 1.0000 Uiso R
H811 H 0.6191 0.1375 0.1277 0.1148 1.0000 Uiso R
H812 H 0.5457 0.0359 0.1444 0.1150 1.0000 Uiso R
H821 H 0.4558 0.0930 -0.0095 0.1170 1.0000 Uiso R
H822 H 0.3843 -0.0039 0.0103 0.1174 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 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
0 -1 0 0.100
0 1 0 0.070
0 0 1 0.020
0 0 -1 0.055
-2 0 3 0.057
2 0 3 0.057
1 0 -2 0.060
-8 9 0 0.060
-4 -3 0 0.099
13 -14 -1 0.059
1 -1 -3 0.033
-5 6 10 0.018
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 . Ru1 P2 163.44(3) yes
P1 . Ru1 C1 82.06(10) yes
P2 . Ru1 C1 81.57(10) yes
P1 . Ru1 C70 96.74(11) yes
P2 . Ru1 C70 99.65(11) yes
C1 . Ru1 C70 178.60(15) yes
P1 . Ru1 Cl1 97.60(4) yes
P2 . Ru1 Cl1 85.33(3) yes
C1 . Ru1 Cl1 91.31(10) yes
C70 . Ru1 Cl1 88.12(11) yes
P1 . Ru1 Cl2 83.27(3) yes
P2 . Ru1 Cl2 93.76(3) yes
C1 . Ru1 Cl2 88.53(10) yes
C70 . Ru1 Cl2 92.06(11) yes
Cl1 . Ru1 Cl2 179.09(4) yes
C1 . N1 C2 124.9(3) yes
C1 . N1 C21 118.4(3) yes
C2 . N1 C21 116.4(3) yes
C1 . N2 C10 124.3(3) yes
C1 . N2 C22 118.3(3) yes
C10 . N2 C22 117.4(3) yes
C70 . N3 C71 169.6(4) yes
Ru1 . P1 C21 99.94(12) yes
Ru1 . P1 C31 122.85(13) yes
C21 . P1 C31 103.77(17) yes
Ru1 . P1 C41 120.70(13) yes
C21 . P1 C41 99.54(17) yes
C31 . P1 C41 105.52(17) yes
Ru1 . P2 C22 99.12(12) yes
Ru1 . P2 C51 121.32(14) yes
C22 . P2 C51 103.00(18) yes
Ru1 . P2 C61 116.78(12) yes
C22 . P2 C61 104.06(17) yes
C51 . P2 C61 109.29(19) yes
N2 . C1 N1 115.8(3) yes
N2 . C1 Ru1 122.0(2) yes
N1 . C1 Ru1 122.2(2) yes
N1 . C2 C3 123.3(3) yes
N1 . C2 C11 116.9(3) yes
C3 . C2 C11 119.8(3) yes
C2 . C3 C4 119.8(4) yes
C2 . C3 H31 120.4 no
C4 . C3 H31 119.9 no
C3 . C4 C5 121.4(4) yes
C3 . C4 H41 118.3 no
C5 . C4 H41 120.3 no
C4 . C5 C6 120.4(3) yes
C4 . C5 H51 120.2 no
C6 . C5 H51 119.4 no
C5 . C6 C7 122.9(3) yes
C5 . C6 C11 118.3(3) yes
C7 . C6 C11 118.8(3) yes
C6 . C7 C8 120.2(4) yes
C6 . C7 H71 118.8 no
C8 . C7 H71 120.9 no
C7 . C8 C9 121.9(4) yes
C7 . C8 H81 119.7 no
C9 . C8 H81 118.4 no
C8 . C9 C10 119.3(4) yes
C8 . C9 H91 120.4 no
C10 . C9 H91 120.3 no
N2 . C10 C9 122.9(3) yes
N2 . C10 C11 117.2(3) yes
C9 . C10 C11 119.9(3) yes
C6 . C11 C10 119.8(3) yes
C6 . C11 C2 120.3(3) yes
C10 . C11 C2 119.9(3) yes
N1 . C21 P1 110.9(2) yes
N1 . C21 H211 108.8 no
P1 . C21 H211 108.4 no
N1 . C21 H212 108.6 no
P1 . C21 H212 110.5 no
H211 . C21 H212 109.5 no
P2 . C22 N2 110.1(2) yes
P2 . C22 H221 110.1 no
N2 . C22 H221 108.1 no
P2 . C22 H222 109.7 no
N2 . C22 H222 109.8 no
H221 . C22 H222 109.0 no
P1 . C31 C32 112.9(3) yes
P1 . C31 C36 110.0(3) yes
C32 . C31 C36 111.0(3) yes
P1 . C31 H311 107.5 no
C32 . C31 H311 108.0 no
C36 . C31 H311 107.2 no
C31 . C32 C33 111.2(3) yes
C31 . C32 H321 108.6 no
C33 . C32 H321 109.1 no
C31 . C32 H322 110.1 no
C33 . C32 H322 109.1 no
H321 . C32 H322 108.8 no
C32 . C33 C34 110.9(4) yes
C32 . C33 H331 107.9 no
C34 . C33 H331 109.0 no
C32 . C33 H332 109.9 no
C34 . C33 H332 110.3 no
H331 . C33 H332 108.8 no
C33 . C34 C35 110.5(4) yes
C33 . C34 H341 108.9 no
C35 . C34 H341 109.2 no
C33 . C34 H342 109.9 no
C35 . C34 H342 109.8 no
H341 . C34 H342 108.5 no
C34 . C35 C36 111.6(4) yes
C34 . C35 H351 108.5 no
C36 . C35 H351 108.9 no
C34 . C35 H352 109.3 no
C36 . C35 H352 109.2 no
H351 . C35 H352 109.3 no
C31 . C36 C35 111.7(3) yes
C31 . C36 H361 109.2 no
C35 . C36 H361 110.0 no
C31 . C36 H362 107.9 no
C35 . C36 H362 109.6 no
H361 . C36 H362 108.4 no
P1 . C41 C42 114.2(3) yes
P1 . C41 C46 113.9(3) yes
C42 . C41 C46 111.1(3) yes
P1 . C41 H411 104.7 no
C42 . C41 H411 106.4 no
C46 . C41 H411 105.6 no
C41 . C42 C43 111.2(4) yes
C41 . C42 H421 109.0 no
C43 . C42 H421 109.3 no
C41 . C42 H422 109.4 no
C43 . C42 H422 108.5 no
H421 . C42 H422 109.5 no
C42 . C43 C44 111.1(4) yes
C42 . C43 H431 108.5 no
C44 . C43 H431 109.5 no
C42 . C43 H432 109.1 no
C44 . C43 H432 108.7 no
H431 . C43 H432 110.0 no
C43 . C44 C45 111.4(4) yes
C43 . C44 H441 109.5 no
C45 . C44 H441 108.8 no
C43 . C44 H442 109.4 no
C45 . C44 H442 108.7 no
H441 . C44 H442 108.9 no
C44 . C45 C46 112.0(4) yes
C44 . C45 H451 108.6 no
C46 . C45 H451 109.2 no
C44 . C45 H452 109.3 no
C46 . C45 H452 108.9 no
H451 . C45 H452 108.7 no
C45 . C46 C41 110.7(3) yes
C45 . C46 H461 109.0 no
C41 . C46 H461 109.5 no
C45 . C46 H462 109.4 no
C41 . C46 H462 108.4 no
H461 . C46 H462 109.8 no
P2 . C51 C52 120.4(3) yes
P2 . C51 C56 113.2(3) yes
C52 . C51 C56 115.4(4) yes
P2 . C51 H511 102.5 no
C52 . C51 H511 100.0 no
C56 . C51 H511 100.9 no
C51 . C52 C53 112.5(4) yes
C51 . C52 H521 106.6 no
C53 . C52 H521 108.6 no
C51 . C52 H522 109.7 no
C53 . C52 H522 109.2 no
H521 . C52 H522 110.2 no
C52 . C53 C54 114.6(4) yes
C52 . C53 H531 107.8 no
C54 . C53 H531 108.8 no
C52 . C53 H532 107.7 no
C54 . C53 H532 108.2 no
H531 . C53 H532 109.7 no
C53 . C54 C55 115.7(4) yes
C53 . C54 H541 106.1 no
C55 . C54 H541 104.7 no
C53 . C54 H542 110.5 no
C55 . C54 H542 111.3 no
H541 . C54 H542 107.8 no
C54 . C55 C56 117.0(4) yes
C54 . C55 H551 111.0 no
C56 . C55 H551 110.7 no
C54 . C55 H552 104.7 no
C56 . C55 H552 104.6 no
H551 . C55 H552 108.1 no
C51 . C56 C55 114.5(4) yes
C51 . C56 H561 105.0 no
C55 . C56 H561 106.1 no
C51 . C56 H562 110.6 no
C55 . C56 H562 111.5 no
H561 . C56 H562 108.8 no
P2 . C61 C62 112.4(3) yes
P2 . C61 C66 119.1(3) yes
C62 . C61 C66 109.4(3) yes
P2 . C61 H611 104.1 no
C62 . C61 H611 105.2 no
C66 . C61 H611 105.3 no
C61 . C62 C63 110.1(3) yes
C61 . C62 H621 107.8 no
C63 . C62 H621 109.4 no
C61 . C62 H622 111.1 no
C63 . C62 H622 109.9 no
H621 . C62 H622 108.4 no
C62 . C63 C64 111.1(4) yes
C62 . C63 H631 108.9 no
C64 . C63 H631 108.8 no
C62 . C63 H632 109.7 no
C64 . C63 H632 109.0 no
H631 . C63 H632 109.2 no
C63 . C64 C65 111.6(4) yes
C63 . C64 H641 109.7 no
C65 . C64 H641 109.2 no
C63 . C64 H642 108.1 no
C65 . C64 H642 108.8 no
H641 . C64 H642 109.5 no
C64 . C65 C66 112.3(4) yes
C64 . C65 H651 109.0 no
C66 . C65 H651 108.9 no
C64 . C65 H652 108.4 no
C66 . C65 H652 108.5 no
H651 . C65 H652 109.7 no
C61 . C66 C65 110.6(4) yes
C61 . C66 H661 109.4 no
C65 . C66 H661 108.2 no
C61 . C66 H662 109.5 no
C65 . C66 H662 110.1 no
H661 . C66 H662 109.0 no
Ru1 . C70 N3 177.1(4) yes
N3 . C71 C72 118.7(4) yes
N3 . C71 C76 118.2(4) yes
C72 . C71 C76 123.1(4) yes
C71 . C72 C73 116.4(5) yes
C71 . C72 C77 121.4(4) yes
C73 . C72 C77 122.2(5) yes
C72 . C73 C74 121.7(5) yes
C72 . C73 H731 118.5 no
C74 . C73 H731 119.8 no
C73 . C74 C75 119.3(4) yes
C73 . C74 C78 119.9(6) yes
C75 . C74 C78 120.8(6) yes
C74 . C75 C76 121.8(5) yes
C74 . C75 H751 119.3 no
C76 . C75 H751 118.9 no
C71 . C76 C75 117.6(5) yes
C71 . C76 C79 120.8(4) yes
C75 . C76 C79 121.7(5) yes
C72 . C77 H771 110.3 no
C72 . C77 H772 110.2 no
H771 . C77 H772 109.3 no
C72 . C77 H773 109.8 no
H771 . C77 H773 109.0 no
H772 . C77 H773 108.3 no
C74 . C78 H781 110.3 no
C74 . C78 H782 110.5 no
H781 . C78 H782 108.9 no
C74 . C78 H783 109.7 no
H781 . C78 H783 108.9 no
H782 . C78 H783 108.6 no
C76 . C79 H791 110.1 no
C76 . C79 H792 109.1 no
H791 . C79 H792 109.1 no
C76 . C79 H793 109.9 no
H791 . C79 H793 109.4 no
H792 . C79 H793 109.1 no
C81 . C80 H801 112.2 no
C81 . C80 H802 108.3 no
H801 . C80 H802 109.9 no
C81 . C80 H803 107.7 no
H801 . C80 H803 110.1 no
H802 . C80 H803 108.5 no
C80 . C81 C82 108.8(6) yes
C80 . C81 H811 109.8 no
C82 . C81 H811 108.1 no
C80 . C81 H812 112.1 no
C82 . C81 H812 109.5 no
H811 . C81 H812 108.5 no
C82 2_655 C82 C81 107.5(8) yes
C82 2_655 C82 H821 112.8 no
C81 . C82 H821 112.9 no
C82 2_655 C82 H822 111.1 no
C81 . C82 H822 108.5 no
H821 . C82 H822 104.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 P1 . 2.3080(9) yes
Ru1 P2 . 2.3164(9) yes
Ru1 C1 . 2.052(3) yes
Ru1 C70 . 1.975(4) yes
Ru1 Cl1 . 2.4461(10) yes
Ru1 Cl2 . 2.4456(10) yes
N1 C1 . 1.365(4) yes
N1 C2 . 1.414(4) yes
N1 C21 . 1.476(4) yes
N2 C1 . 1.366(4) yes
N2 C10 . 1.417(4) yes
N2 C22 . 1.472(4) yes
N3 C70 . 1.162(5) yes
N3 C71 . 1.400(5) yes
P1 C21 . 1.841(4) yes
P1 C31 . 1.847(4) yes
P1 C41 . 1.860(4) yes
P2 C22 . 1.846(4) yes
P2 C51 . 1.844(4) yes
P2 C61 . 1.847(4) yes
C2 C3 . 1.383(5) yes
C2 C11 . 1.412(5) yes
C3 C4 . 1.407(5) yes
C3 H31 . 0.928 no
C4 C5 . 1.368(6) yes
C4 H41 . 0.932 no
C5 C6 . 1.415(5) yes
C5 H51 . 0.918 no
C6 C7 . 1.412(5) yes
C6 C11 . 1.423(5) yes
C7 C8 . 1.365(6) yes
C7 H71 . 0.926 no
C8 C9 . 1.408(5) yes
C8 H81 . 0.927 no
C9 C10 . 1.388(5) yes
C9 H91 . 0.931 no
C10 C11 . 1.419(5) yes
C21 H211 . 0.967 no
C21 H212 . 0.953 no
C22 H221 . 0.972 no
C22 H222 . 0.951 no
C31 C32 . 1.530(5) yes
C31 C36 . 1.541(5) yes
C31 H311 . 0.975 no
C32 C33 . 1.529(6) yes
C32 H321 . 0.963 no
C32 H322 . 0.962 no
C33 C34 . 1.536(6) yes
C33 H331 . 0.972 no
C33 H332 . 0.974 no
C34 C35 . 1.513(6) yes
C34 H341 . 0.972 no
C34 H342 . 0.961 no
C35 C36 . 1.522(6) yes
C35 H351 . 0.966 no
C35 H352 . 0.974 no
C36 H361 . 0.965 no
C36 H362 . 0.964 no
C41 C42 . 1.531(5) yes
C41 C46 . 1.526(5) yes
C41 H411 . 0.970 no
C42 C43 . 1.533(6) yes
C42 H421 . 0.966 no
C42 H422 . 0.964 no
C43 C44 . 1.499(7) yes
C43 H431 . 0.970 no
C43 H432 . 0.969 no
C44 C45 . 1.519(7) yes
C44 H441 . 0.969 no
C44 H442 . 0.966 no
C45 C46 . 1.528(6) yes
C45 H451 . 0.958 no
C45 H452 . 0.963 no
C46 H461 . 0.967 no
C46 H462 . 0.963 no
C51 C52 . 1.473(6) yes
C51 C56 . 1.506(5) yes
C51 H511 . 0.989 no
C52 C53 . 1.515(6) yes
C52 H521 . 0.996 no
C52 H522 . 0.978 no
C53 C54 . 1.489(6) yes
C53 H531 . 0.963 no
C53 H532 . 0.956 no
C54 C55 . 1.456(7) yes
C54 H541 . 0.965 no
C54 H542 . 0.962 no
C55 C56 . 1.489(6) yes
C55 H551 . 0.967 no
C55 H552 . 0.969 no
C56 H561 . 0.972 no
C56 H562 . 0.955 no
C61 C62 . 1.533(5) yes
C61 C66 . 1.526(5) yes
C61 H611 . 0.972 no
C62 C63 . 1.520(6) yes
C62 H621 . 0.968 no
C62 H622 . 0.960 no
C63 C64 . 1.523(6) yes
C63 H631 . 0.980 no
C63 H632 . 0.973 no
C64 C65 . 1.513(6) yes
C64 H641 . 0.966 no
C64 H642 . 0.982 no
C65 C66 . 1.519(6) yes
C65 H651 . 0.973 no
C65 H652 . 0.977 no
C66 H661 . 0.974 no
C66 H662 . 0.964 no
C71 C72 . 1.381(6) yes
C71 C76 . 1.391(6) yes
C72 C73 . 1.402(6) yes
C72 C77 . 1.500(7) yes
C73 C74 . 1.385(8) yes
C73 H731 . 0.919 no
C74 C75 . 1.359(8) yes
C74 C78 . 1.532(6) yes
C75 C76 . 1.384(6) yes
C75 H751 . 0.932 no
C76 C79 . 1.506(8) yes
C77 H771 . 0.953 no
C77 H772 . 0.957 no
C77 H773 . 0.952 no
C78 H781 . 0.960 no
C78 H782 . 0.959 no
C78 H783 . 0.958 no
C79 H791 . 0.962 no
C79 H792 . 0.970 no
C79 H793 . 0.958 no
C80 C81 . 1.585(10) yes
C80 H801 . 0.941 no
C80 H802 . 0.951 no
C80 H803 . 0.971 no
C81 C82 . 1.585(10) yes
C81 H811 . 0.970 no
C81 H812 . 0.973 no
C82 C82 2_655 1.577(14) yes
C82 H821 . 0.991 no
C82 H822 . 0.977 no
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 0.000 171 29 ' '
