#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:40:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178719 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/30/4083090.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_4083090
loop_
_publ_author_name
'Zardi, Paolo'
'Caselli, Alessandro'
'Macchi, Piero'
'Ferretti, Francesco'
'Gallo, Emma'
_publ_section_title
;
 Synthesis of Biologically Relevant Compounds by Ruthenium Porphyrin
 Catalyzed Amination of Benzylic C--H Bonds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2210
_journal_paper_doi               10.1021/om500064d
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C177 H126 Cl2 F48 N12 O8 Ru2'
_chemical_formula_weight         3733.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-12-19T10:11:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   47.9884(9)
_cell_length_b                   15.0488(4)
_cell_length_c                   25.7745(5)
_cell_measurement_reflns_used    10997
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.705
_cell_measurement_theta_min      1.82
_cell_volume                     17323.6(7)
_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      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0017434
_diffrn_orient_matrix_UB_12      -0.046653
_diffrn_orient_matrix_UB_13      0.0037288
_diffrn_orient_matrix_UB_21      0.0152122
_diffrn_orient_matrix_UB_22      0.0061337
_diffrn_orient_matrix_UB_23      0.0174109
_diffrn_orient_matrix_UB_31      -0.0042171
_diffrn_orient_matrix_UB_32      0.0028641
_diffrn_orient_matrix_UB_33      0.0236012
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63431
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83034
_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_density_diffrn    1.432
_exptl_crystal_F_000             7560
_exptl_crystal_size_max          0.3102
_exptl_crystal_size_mid          0.1389
_exptl_crystal_size_min          0.0194
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         15717
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1109P)²+69.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                10050
_reflns_number_total             15717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500064d_si_001.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 4083089--4083090.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4083090
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_calc_flag
C31 C 0.95477(11) 0.0929(4) 0.4046(2) 0.0399(13) Uani 1 d
C32 C 0.96526(13) 0.1293(4) 0.3662(2) 0.0471(14) Uani 1 d
H32 H 0.9848 0.154 0.3779 0.057 Uiso 1 calc
C33 C 0.94695(14) 0.1297(5) 0.3099(2) 0.0572(17) Uani 1 d
C34 C 0.91867(14) 0.0929(5) 0.2929(2) 0.0591(18) Uani 1 d
H34 H 0.9062 0.0934 0.2546 0.071 Uiso 1 calc
C35 C 0.90865(12) 0.0554(5) 0.3316(2) 0.0519(16) Uani 1 d
C36 C 0.92696(11) 0.0545(4) 0.3878(2) 0.0411(13) Uani 1 d
H36 H 0.9202 0.0273 0.4144 0.049 Uiso 1 calc
C37 C 0.96809(11) 0.1756(4) 0.4919(2) 0.0390(13) Uani 1 d
H37 H 0.9738 0.1592 0.5321 0.047 Uiso 1 calc
C38 C 0.98806(14) 0.2500(5) 0.4898(3) 0.0576(17) Uani 1 d
C39 C 1.0098(2) 0.3853(5) 0.5340(4) 0.099(3) Uani 1 d
H39A H 1.0104 0.4231 0.5653 0.148 Uiso 1 calc
H39B H 1.0015 0.419 0.4992 0.148 Uiso 1 calc
H39C H 1.0302 0.3659 0.5393 0.148 Uiso 1 calc
C61 C 0.78570(11) 0.0879(4) 0.5443(2) 0.0439(14) Uani 1 d
C62 C 0.81680(11) 0.1010(4) 0.5661(2) 0.0464(14) Uani 1 d
H62 H 0.8259 0.1407 0.5483 0.056 Uiso 1 calc
C63 C 0.83418(12) 0.0556(5) 0.6138(2) 0.0505(15) Uani 1 d
C64 C 0.82131(14) -0.0023(5) 0.6398(2) 0.0564(16) Uani 1 d
H64 H 0.8334 -0.0336 0.6722 0.068 Uiso 1 calc
C65 C 0.79071(15) -0.0146(4) 0.6183(2) 0.0557(16) Uani 1 d
C66 C 0.77293(13) 0.0306(4) 0.5703(2) 0.0505(15) Uani 1 d
H66 H 0.7519 0.0215 0.5557 0.061 Uiso 1 calc
C67 C 0.76348(12) 0.0906(5) 0.4428(2) 0.0535(17) Uani 1 d
H67 H 0.7455 0.1189 0.4144 0.064 Uiso 1 calc
C68 C 0.78979(14) 0.1060(6) 0.4224(3) 0.067(2) Uani 1 d
C69 C 0.80354(18) 0.0891(8) 0.3438(3) 0.112(4) Uani 1 d
H69A H 0.7946 0.0737 0.3041 0.169 Uiso 1 calc
H69B H 0.8194 0.0465 0.3629 0.169 Uiso 1 calc
H69C H 0.812 0.1491 0.3477 0.169 Uiso 1 calc
C101 C 1.07881(13) 0.1426(5) 0.4513(3) 0.0566(17) Uani 1 d
C102 C 1.10667(16) 0.1064(7) 0.4648(4) 0.094(3) Uani 1 d
H102 H 1.1115 0.0536 0.4864 0.112 Uiso 1 calc
C103 C 1.1279(2) 0.1448(9) 0.4477(5) 0.116(4) Uani 1 d
H103 H 1.1473 0.1197 0.4586 0.14 Uiso 1 calc
C104 C 1.1210(2) 0.2180(9) 0.4157(4) 0.104(4) Uani 1 d
C105 C 1.0940(2) 0.2569(7) 0.4018(4) 0.108(3) Uani 1 d
H105 H 1.0894 0.3092 0.3797 0.129 Uiso 1 calc
C106 C 1.07246(18) 0.2181(6) 0.4208(4) 0.086(3) Uani 1 d
H106 H 1.0534 0.2454 0.4121 0.103 Uiso 1 calc
C201 C 0.96807(11) -0.1692(4) 0.3222(2) 0.0462(15) Uani 1 d
C202 C 0.97564(18) -0.2559(5) 0.3224(3) 0.077(2) Uani 1 d
H202 H 0.987 -0.2841 0.3566 0.092 Uiso 1 calc
C203 C 0.9668(2) -0.3043(6) 0.2724(3) 0.096(3) Uani 1 d
H203 H 0.9715 -0.3657 0.2729 0.115 Uiso 1 calc
C204 C 0.95131(16) -0.2622(6) 0.2227(3) 0.071(2) Uani 1 d
C205 C 0.94391(14) -0.1757(6) 0.2219(3) 0.066(2) Uani 1 d
H205 H 0.9328 -0.1472 0.1876 0.079 Uiso 1 calc
C206 C 0.95264(13) -0.1287(5) 0.2716(2) 0.0622(19) Uani 1 d
H206 H 0.9479 -0.0673 0.2709 0.075 Uiso 1 calc
C371 C 0.93510(14) 0.2013(4) 0.4711(3) 0.0549(16) Uani 1 d
C372 C 0.91657(14) 0.1538(5) 0.4915(3) 0.0569(17) Uani 1 d
H372 H 0.9247 0.1117 0.5206 0.068 Uiso 1 calc
C373 C 0.88567(15) 0.1690(6) 0.4686(4) 0.077(2) Uani 1 d
H373 H 0.8728 0.1398 0.4837 0.092 Uiso 1 calc
C374 C 0.87391(18) 0.2262(6) 0.4243(4) 0.088(3) Uani 1 d
H374 H 0.8528 0.2337 0.4076 0.105 Uiso 1 calc
C375 C 0.89237(18) 0.2729(6) 0.4037(3) 0.082(2) Uani 1 d
H375 H 0.8839 0.3127 0.3734 0.098 Uiso 1 calc
C376 C 0.92381(16) 0.2623(5) 0.4272(3) 0.068(2) Uani 1 d
H376 H 0.9367 0.295 0.4138 0.082 Uiso 1 calc
C401 C 0.70991(12) 0.2582(4) 0.2931(2) 0.0471(15) Uani 1 d
C402 C 0.72165(15) 0.2024(6) 0.2654(3) 0.075(2) Uani 1 d
H402 H 0.738 0.1655 0.2861 0.089 Uiso 1 calc
C403 C 0.71049(15) 0.1973(6) 0.2072(3) 0.079(2) Uani 1 d
H403 H 0.7189 0.157 0.1886 0.095 Uiso 1 calc
C404 C 0.68721(13) 0.2514(5) 0.1773(2) 0.0634(19) Uani 1 d
C405 C 0.67543(17) 0.3076(6) 0.2049(3) 0.078(2) Uani 1 d
H405 H 0.6592 0.345 0.1844 0.093 Uiso 1 calc
C406 C 0.68667(15) 0.3112(5) 0.2621(2) 0.069(2) Uani 1 d
H406 H 0.6781 0.3514 0.2806 0.082 Uiso 1 calc
C501 C 0.65826(12) 0.0970(4) 0.4960(2) 0.0446(14) Uani 1 d
C502 C 0.65878(15) 0.0093(5) 0.5110(3) 0.072(2) Uani 1 d
H502 H 0.677 -0.023 0.5221 0.086 Uiso 1 calc
C503 C 0.63283(16) -0.0326(5) 0.5100(4) 0.081(2) Uani 1 d
H503 H 0.6332 -0.0936 0.5196 0.098 Uiso 1 calc
C504 C 0.60674(14) 0.0143(4) 0.4952(3) 0.0571(17) Uani 1 d
C505 C 0.60550(13) 0.1007(5) 0.4781(2) 0.0547(16) Uani 1 d
H505 H 0.5871 0.1325 0.4664 0.066 Uiso 1 calc
C506 C 0.63144(13) 0.1414(4) 0.4779(2) 0.0511(15) Uani 1 d
H506 H 0.6306 0.2009 0.4652 0.061 Uiso 1 calc
C671 C 0.75652(17) -0.0046(6) 0.4424(3) 0.069(2) Uani 1 d
C672 C 0.7787(2) -0.0690(6) 0.4577(3) 0.085(2) Uani 1 d
H672 H 0.7993 -0.0543 0.4678 0.102 Uiso 1 calc
C673 C 0.7690(3) -0.1589(8) 0.4575(4) 0.117(4) Uani 1 d
H673 H 0.7829 -0.2064 0.4673 0.14 Uiso 1 calc
C674 C 0.7376(4) -0.1755(10) 0.4423(6) 0.145(5) Uani 1 d
H674 H 0.7308 -0.2346 0.443 0.174 Uiso 1 calc
C675 C 0.7179(3) -0.1089(11) 0.4270(7) 0.164(6) Uani 1 d
H675 H 0.6971 -0.1218 0.4152 0.197 Uiso 1 calc
C676 C 0.72663(19) -0.0252(7) 0.4280(5) 0.116(4) Uani 1 d
H676 H 0.7122 0.021 0.4188 0.139 Uiso 1 calc
N31 N 0.97280(8) 0.0959(3) 0.46323(16) 0.0373(10) Uani 1 d
N61 N 0.76800(9) 0.1359(3) 0.49545(17) 0.0451(12) Uani 1 d
O31 O 0.99986(12) 0.2624(4) 0.4568(2) 0.0777(15) Uani 1 d
O32 O 0.99107(11) 0.3075(3) 0.5314(2) 0.0744(14) Uani 1 d
O61 O 0.81434(10) 0.1321(4) 0.44930(19) 0.0838(16) Uani 1 d
O62 O 0.78084(10) 0.0861(4) 0.36816(19) 0.0838(16) Uani 1 d
C111 C 1.14339(19) 0.2556(5) 0.3930(4) 0.167(6) Uani 1 d
F111 F 1.1337(4) 0.2597(13) 0.3377(4) 0.213(11) Uiso 0.451(15) d
F112 F 1.1501(4) 0.3384(6) 0.4113(8) 0.165(7) Uiso 0.451(15) d
F113 F 1.16940(19) 0.2119(7) 0.4090(4) 0.086(4) Uiso 0.451(15) d
F114 F 1.1376(3) 0.3387(6) 0.3744(5) 0.110(4) Uiso 0.549(15) d
F116 F 1.1449(4) 0.2050(8) 0.3519(5) 0.169(7) Uiso 0.549(15) d
F115 F 1.1698(4) 0.2541(11) 0.4346(7) 0.303(14) Uiso 0.549(15) d
C211 C 0.9414(2) -0.3147(8) 0.1698(4) 0.104(3) Uani 1 d
F211 F 0.9390(2) -0.2649(5) 0.1262(3) 0.200(4) Uani 1 d
F212 F 0.91504(14) -0.3524(6) 0.1597(3) 0.168(3) Uani 1 d
F213 F 0.95868(14) -0.3771(5) 0.1679(2) 0.142(3) Uani 1 d
C331 C 0.9579(2) 0.1687(7) 0.2684(3) 0.089(3) Uani 1 d
F331 F 0.93972(16) 0.2230(9) 0.2352(4) 0.246(6) Uani 1 d
F332 F 0.98371(13) 0.2099(4) 0.2895(2) 0.1096(18) Uani 1 d
F333 F 0.9637(2) 0.1075(6) 0.2382(3) 0.204(5) Uani 1 d
C351 C 0.87829(15) 0.0157(6) 0.3125(3) 0.072(2) Uani 1 d
F351 F 0.85727(9) 0.0721(5) 0.2814(2) 0.132(2) Uani 1 d
F352 F 0.87563(11) -0.0536(4) 0.2801(2) 0.117(2) Uani 1 d
F353 F 0.87013(8) -0.0098(3) 0.35438(17) 0.0884(15) Uani 1 d
C411 C 0.67366(18) 0.2481(7) 0.1151(3) 0.078(2) Uani 1 d
F411 F 0.67370(15) 0.3310(5) 0.09217(19) 0.131(2) Uani 1 d
F412 F 0.68770(10) 0.1940(4) 0.09332(16) 0.0995(16) Uani 1 d
F413 F 0.64562(10) 0.2270(4) 0.09589(17) 0.1037(17) Uani 1 d
C511 C 0.57885(18) -0.0289(7) 0.4955(4) 0.086(3) Uani 1 d
F511 F 0.58208(13) -0.1075(4) 0.5153(3) 0.152(3) Uani 1 d
F512 F 0.55917(15) -0.0414(7) 0.4466(3) 0.214(5) Uani 1 d
F513 F 0.56501(17) 0.0158(5) 0.5200(5) 0.196(5) Uani 1 d
C631 C 0.86715(14) 0.0718(6) 0.6378(3) 0.069(2) Uani 1 d
F631 F 0.87820(8) 0.0973(4) 0.60020(18) 0.1068(18) Uani 1 d
F632 F 0.88289(9) 0.0042(3) 0.66412(19) 0.0950(15) Uani 1 d
F633 F 0.87376(9) 0.1370(4) 0.6757(2) 0.1021(16) Uani 1 d
C651 C 0.77648(18) -0.0755(6) 0.6465(3) 0.077(2) Uani 1 d
F651 F 0.77383(17) -0.0381(4) 0.6913(3) 0.146(3) Uani 1 d
F652 F 0.79182(15) -0.1464(4) 0.6658(4) 0.161(3) Uani 1 d
F653 F 0.74966(14) -0.0992(5) 0.6179(3) 0.150(3) Uani 1 d
Ru1 Ru 1 0 0.5 0.03520(18) Uani 1 d
Ru2 Ru 0.75 0.25 0.5 0.0428(2) Uani 1 d
N11 N 1.01351(9) -0.0072(3) 0.43361(16) 0.0375(10) Uani 1 d
C12 C 1.00158(11) -0.0582(4) 0.3864(2) 0.0394(13) Uani 1 d
C13 C 1.01786(12) -0.0427(4) 0.3507(2) 0.0489(15) Uani 1 d
H13 H 1.0142 -0.0699 0.3155 0.059 Uiso 1 calc
C14 C 1.03944(12) 0.0174(4) 0.3758(2) 0.0507(16) Uani 1 d
H14 H 1.0537 0.0404 0.3616 0.061 Uiso 1 calc
C15 C 1.03687(11) 0.0402(4) 0.4283(2) 0.0425(13) Uani 1 d
C16 C 1.05507(11) 0.0997(4) 0.4668(2) 0.0441(14) Uani 1 d
N21 N 1.03250(9) 0.0923(3) 0.53882(17) 0.0367(10) Uani 1 d
C22 C 1.05319(11) 0.1223(4) 0.5178(2) 0.0410(13) Uani 1 d
C23 C 1.07259(12) 0.1845(4) 0.5572(2) 0.0496(15) Uani 1 d
H23 H 1.0888 0.216 0.5529 0.06 Uiso 1 calc
C24 C 1.06381(12) 0.1901(4) 0.6014(2) 0.0486(15) Uani 1 d
H24 H 1.0726 0.2256 0.6338 0.058 Uiso 1 calc
C25 C 1.03833(11) 0.1313(4) 0.5895(2) 0.0400(13) Uani 1 d
C26 C 0.97741(11) -0.1167(4) 0.3754(2) 0.0429(14) Uani 1 d
N41 N 0.71085(9) 0.2120(3) 0.43798(17) 0.0432(11) Uani 1 d
C42 C 0.68767(11) 0.1688(4) 0.4461(2) 0.0449(14) Uani 1 d
C43 C 0.66479(12) 0.1501(5) 0.3921(2) 0.0522(16) Uani 1 d
H43 H 0.6463 0.1209 0.3854 0.063 Uiso 1 calc
C44 C 0.67472(12) 0.1819(5) 0.3534(2) 0.0540(16) Uani 1 d
H44 H 0.6645 0.1787 0.3142 0.065 Uiso 1 calc
C45 C 0.70343(11) 0.2214(4) 0.3815(2) 0.0462(15) Uani 1 d
C46 C 0.72155(12) 0.2602(4) 0.3559(2) 0.0473(15) Uani 1 d
N51 N 0.76468(9) 0.2983(3) 0.44027(18) 0.0459(12) Uani 1 d
C52 C 0.74996(11) 0.2959(4) 0.3835(2) 0.0458(14) Uani 1 d
C53 C 0.76857(12) 0.3365(5) 0.3573(2) 0.0548(17) Uani 1 d
H53 H 0.7637 0.3433 0.3183 0.066 Uiso 1 calc
C54 C 0.79410(13) 0.3631(5) 0.3975(2) 0.0549(16) Uani 1 d
H54 H 0.8105 0.3916 0.3923 0.066 Uiso 1 calc
C55 C 0.79172(12) 0.3400(4) 0.4500(2) 0.0473(15) Uani 1 d
C56 C 0.68608(11) 0.1440(4) 0.4967(2) 0.0457(14) Uani 1 d
C1S C 0.7683(8) 0.3829(17) 0.2111(7) 0.40(3) Uani 1 d
H1S1 H 0.7572 0.3997 0.1722 0.606 Uiso 1 calc
H1S2 H 0.7558 0.3941 0.2332 0.606 Uiso 1 calc
H1S3 H 0.7734 0.3197 0.213 0.606 Uiso 1 calc
C4S C 0.8490(11) 0.515(2) 0.288(2) 0.43(3) Uani 1 d
H4S1 H 0.8371 0.5646 0.2654 0.512 Uiso 1 calc
H4S2 H 0.8523 0.5267 0.3272 0.512 Uiso 1 calc
C6S C 0.8903(6) 0.6015(18) 0.3126(12) 0.338(15) Uani 1 d
H6S1 H 0.9026 0.5887 0.3516 0.507 Uiso 1 calc
H6S2 H 0.8729 0.6372 0.3111 0.507 Uiso 1 calc
H6S3 H 0.9022 0.6345 0.2953 0.507 Uiso 1 calc
C3S C 0.8303(9) 0.429(3) 0.2701(18) 0.64(6) Uani 1 d
H3S1 H 0.8396 0.3917 0.2493 0.763 Uiso 1 calc
H3S2 H 0.8319 0.3965 0.3044 0.763 Uiso 1 calc
C2S C 0.7971(7) 0.4385(17) 0.2345(18) 0.42(3) Uani 1 d
H2S1 H 0.7979 0.4664 0.2002 0.509 Uiso 1 calc
H2S2 H 0.7909 0.487 0.2539 0.509 Uiso 1 calc
C5S C 0.8795(11) 0.514(3) 0.281(2) 0.53(4) Uiso 1 d
H5S1 H 0.8921 0.4627 0.2998 0.635 Uiso 1 calc
H5S2 H 0.8778 0.5173 0.2417 0.635 Uiso 1 calc
C7S C 0.9931(7) 0.431(2) 0.3303(13) 0.181(12) Uiso 0.5 d
H7S1 H 1.0049 0.3772 0.3477 0.218 Uiso 0.5 calc
H7S2 H 1.0053 0.4839 0.3465 0.218 Uiso 0.5 calc
Cl2S Cl 0.9591(9) 0.433(3) 0.3428(15) 0.62(2) Uiso 0.5 d
Cl1S Cl 0.9833(9) 0.428(2) 0.253(2) 0.66(3) Uiso 0.5 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 0 '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 0.006 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
1 2 0 0.0072
-1 -2 0 0.0122
1 0 -1 0.1279
-1 0 1 0.1529
-1 0 0 0.0669
1 0 0 0.0669
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
C36 C31 C32 120.6(5) . .
C36 C31 N31 119.1(5) . .
C32 C31 N31 120.3(5) . .
C31 C32 C33 119.5(5) . .
C34 C33 C32 120.1(6) . .
C34 C33 C331 120.0(6) . .
C32 C33 C331 119.9(6) . .
C35 C34 C33 119.8(5) . .
C34 C35 C36 120.2(5) . .
C34 C35 C351 119.1(5) . .
C36 C35 C351 120.6(6) . .
C31 C36 C35 119.7(5) . .
N31 C37 C38 112.1(5) . .
N31 C37 C371 111.2(4) . .
C38 C37 C371 113.3(5) . .
O31 C38 O32 121.8(7) . .
O31 C38 C37 128.4(6) . .
O32 C38 C37 109.8(6) . .
C66 C61 C62 119.6(5) . .
C66 C61 N61 121.5(5) . .
C62 C61 N61 118.9(5) . .
C63 C62 C61 119.5(6) . .
C64 C63 C62 120.8(5) . .
C64 C63 C631 119.9(5) . .
C62 C63 C631 119.3(6) . .
C63 C64 C65 119.4(5) . .
C64 C65 C66 120.5(6) . .
C64 C65 C651 119.9(6) . .
C66 C65 C651 119.6(6) . .
C61 C66 C65 120.2(5) . .
N61 C67 C671 114.7(5) . .
N61 C67 C68 112.5(5) . .
C671 C67 C68 110.7(6) . .
O61 C68 O62 123.6(6) . .
O61 C68 C67 127.1(6) . .
O62 C68 C67 109.3(5) . .
C106 C101 C102 118.4(7) . .
C106 C101 C16 119.3(6) . .
C102 C101 C16 122.2(7) . .
C101 C102 C103 121.4(10) . .
C104 C103 C102 119.8(10) . .
C103 C104 C105 121.1(8) . .
C103 C104 C111 119.7(10) . .
C105 C104 C111 119.2(11) . .
C104 C105 C106 118.7(10) . .
C101 C106 C105 120.6(9) . .
C202 C201 C206 118.6(6) . .
C202 C201 C26 120.9(6) . .
C206 C201 C26 120.4(6) . .
C201 C202 C203 120.4(7) . .
C204 C203 C202 119.5(8) . .
C205 C204 C203 120.6(6) . .
C205 C204 C211 120.1(8) . .
C203 C204 C211 119.2(8) . .
C204 C205 C206 119.2(7) . .
C201 C206 C205 121.5(7) . .
C372 C371 C376 122.1(6) . .
C372 C371 C37 117.6(6) . .
C376 C371 C37 119.7(6) . .
C371 C372 C373 118.9(7) . .
C374 C373 C372 120.1(8) . .
C373 C374 C375 120.8(7) . .
C374 C375 C376 120.8(8) . .
C371 C376 C375 117.1(8) . .
C402 C401 C406 117.6(6) . .
C402 C401 C46 121.1(6) . .
C406 C401 C46 121.2(5) . .
C401 C402 C403 122.1(6) . .
C404 C403 C402 118.9(7) . .
C405 C404 C403 119.3(6) . .
C405 C404 C411 118.8(6) . .
C403 C404 C411 121.9(7) . .
C404 C405 C406 120.8(6) . .
C401 C406 C405 121.3(6) . .
C506 C501 C502 118.8(6) . .
C506 C501 C56 119.6(5) . .
C502 C501 C56 121.6(5) . .
C501 C502 C503 120.5(6) . .
C504 C503 C502 119.8(7) . .
C503 C504 C505 120.6(6) . .
C503 C504 C511 120.5(7) . .
C505 C504 C511 118.9(7) . .
C504 C505 C506 119.1(6) . .
C501 C506 C505 121.1(6) . .
C676 C671 C672 122.3(9) . .
C676 C671 C67 115.6(8) . .
C672 C671 C67 122.0(7) . .
C671 C672 C673 116.2(10) . .
C674 C673 C672 118.5(11) . .
C675 C674 C673 120.7(13) . .
C676 C675 C674 121.5(13) . .
C675 C676 C671 120.7(11) . .
C31 N31 C37 114.1(4) . .
C31 N31 Ru1 121.8(3) . .
C37 N31 Ru1 124.0(3) . .
C61 N61 C67 114.8(5) . .
C61 N61 Ru2 121.8(4) . .
C67 N61 Ru2 123.3(4) . .
C38 O32 C39 115.9(6) . .
C68 O62 C69 116.3(6) . .
F116 C111 F115 108.8(7) . .
F111 C111 F112 106.4(7) . .
F116 C111 F114 108.5(7) . .
F115 C111 F114 108.5(7) . .
F111 C111 F113 106.1(7) . .
F112 C111 F113 105.9(7) . .
F111 C111 C104 114.3(13) . .
F116 C111 C104 110.4(10) . .
F115 C111 C104 106.5(15) . .
F112 C111 C104 109.0(11) . .
F114 C111 C104 114.0(9) . .
F113 C111 C104 114.4(9) . .
F116 F111 C111 68.4(5) . .
F116 F111 F114 120.7(10) . .
C111 F111 F114 56.1(4) . .
F114 F112 C111 69.9(5) . .
F114 F112 F115 118.3(11) . .
C111 F112 F115 53.9(4) . .
F115 F113 C111 69.5(6) . .
F115 F113 F116 123.6(7) . .
C111 F113 F116 55.1(4) . .
F112 F114 C111 69.7(5) . .
F112 F114 F111 122.5(8) . .
C111 F114 F111 55.8(4) . .
F111 F116 C111 68.4(5) . .
F111 F116 F113 115.5(12) . .
C111 F116 F113 55.6(4) . .
F113 F115 C111 70.5(5) . .
F113 F115 F112 116.0(13) . .
C111 F115 F112 54.0(4) . .
F213 C211 F212 105.6(10) . .
F213 C211 F211 104.0(9) . .
F212 C211 F211 107.2(9) . .
F213 C211 C204 115.7(8) . .
F212 C211 C204 111.7(8) . .
F211 C211 C204 112.0(9) . .
F331 C331 F333 107.1(9) . .
F331 C331 F332 106.7(10) . .
F333 C331 F332 102.1(8) . .
F331 C331 C33 113.8(8) . .
F333 C331 C33 111.2(9) . .
F332 C331 C33 114.9(6) . .
F352 C351 F353 107.3(7) . .
F352 C351 F351 104.2(6) . .
F353 C351 F351 106.7(6) . .
F352 C351 C35 112.7(6) . .
F353 C351 C35 113.1(5) . .
F351 C351 C35 112.2(7) . .
F413 C411 F412 108.0(7) . .
F413 C411 F411 102.8(7) . .
F412 C411 F411 107.3(7) . .
F413 C411 C404 113.8(6) . .
F412 C411 C404 113.0(7) . .
F411 C411 C404 111.2(7) . .
F513 C511 F511 107.6(9) . .
F513 C511 F512 103.7(9) . .
F511 C511 F512 101.3(9) . .
F513 C511 C504 114.0(8) . .
F511 C511 C504 115.4(8) . .
F512 C511 C504 113.6(8) . .
F632 C631 F631 107.3(6) . .
F632 C631 F633 104.8(5) . .
F631 C631 F633 105.7(7) . .
F632 C631 C63 114.4(7) . .
F631 C631 C63 113.1(5) . .
F633 C631 C63 110.7(6) . .
F653 C651 F652 107.8(8) . .
F653 C651 F651 102.9(7) . .
F652 C651 F651 103.8(7) . .
F653 C651 C65 115.8(7) . .
F652 C651 C65 113.6(7) . .
F651 C651 C65 111.9(7) . .
N31 Ru1 N31 180 5_756 .
N31 Ru1 N11 90.39(17) 5_756 .
N31 Ru1 N11 89.60(17) . .
N31 Ru1 N11 89.61(17) 5_756 5_756
N31 Ru1 N11 90.39(17) . 5_756
N11 Ru1 N11 180.00(18) . 5_756
N31 Ru1 N21 90.55(17) 5_756 .
N31 Ru1 N21 89.45(17) . .
N11 Ru1 N21 91.53(16) . .
N11 Ru1 N21 88.47(16) 5_756 .
N31 Ru1 N21 89.45(17) 5_756 5_756
N31 Ru1 N21 90.55(17) . 5_756
N11 Ru1 N21 88.47(16) . 5_756
N11 Ru1 N21 91.53(16) 5_756 5_756
N21 Ru1 N21 180 . 5_756
N61 Ru2 N61 180 7_656 .
N61 Ru2 N51 90.83(19) 7_656 .
N61 Ru2 N51 89.17(19) . .
N61 Ru2 N51 89.17(19) 7_656 7_656
N61 Ru2 N51 90.83(19) . 7_656
N51 Ru2 N51 180.00(12) . 7_656
N61 Ru2 N41 89.59(18) 7_656 .
N61 Ru2 N41 90.41(18) . .
N51 Ru2 N41 88.98(17) . .
N51 Ru2 N41 91.02(17) 7_656 .
N61 Ru2 N41 90.41(18) 7_656 7_656
N61 Ru2 N41 89.59(18) . 7_656
N51 Ru2 N41 91.02(17) . 7_656
N51 Ru2 N41 88.98(17) 7_656 7_656
N41 Ru2 N41 180 . 7_656
C12 N11 C15 106.9(4) . .
C12 N11 Ru1 127.9(3) . .
C15 N11 Ru1 125.1(3) . .
N11 C12 C26 125.2(5) . .
N11 C12 C13 109.3(5) . .
C26 C12 C13 125.5(5) . .
C14 C13 C12 107.8(5) . .
C13 C14 C15 107.2(5) . .
N11 C15 C16 125.8(5) . .
N11 C15 C14 108.8(5) . .
C16 C15 C14 125.4(5) . .
C15 C16 C22 126.5(5) . .
C15 C16 C101 115.5(5) . .
C22 C16 C101 118.0(5) . .
C25 N21 C22 108.2(4) . .
C25 N21 Ru1 127.6(3) . .
C22 N21 Ru1 124.1(3) . .
N21 C22 C16 126.8(5) . .
N21 C22 C23 108.1(5) . .
C16 C22 C23 125.1(5) . .
C24 C23 C22 108.3(5) . .
C23 C24 C25 106.4(5) . .
N21 C25 C26 125.7(5) . 5_756
N21 C25 C24 109.0(4) . .
C26 C25 C24 125.2(5) 5_756 .
C25 C26 C12 125.1(5) 5_756 .
C25 C26 C201 117.3(5) 5_756 .
C12 C26 C201 117.6(5) . .
C42 N41 C45 107.5(4) . .
C42 N41 Ru2 125.2(3) . .
C45 N41 Ru2 127.2(4) . .
N41 C42 C56 126.8(5) . .
N41 C42 C43 108.5(5) . .
C56 C42 C43 124.6(5) . .
C44 C43 C42 107.1(5) . .
C43 C44 C45 108.1(5) . .
N41 C45 C46 125.4(5) . .
N41 C45 C44 108.7(5) . .
C46 C45 C44 125.8(5) . .
C52 C46 C45 125.5(5) . .
C52 C46 C401 117.8(5) . .
C45 C46 C401 116.7(5) . .
C52 N51 C55 106.9(5) . .
C52 N51 Ru2 127.4(4) . .
C55 N51 Ru2 125.7(3) . .
N51 C52 C46 125.5(5) . .
N51 C52 C53 108.9(5) . .
C46 C52 C53 125.6(5) . .
C54 C53 C52 108.2(5) . .
C53 C54 C55 106.8(5) . .
N51 C55 C56 125.3(5) . 7_656
N51 C55 C54 109.3(5) . .
C56 C55 C54 125.4(5) 7_656 .
C42 C56 C55 125.8(5) . 7_656
C42 C56 C501 118.0(5) . .
C55 C56 C501 116.2(5) 7_656 .
C5S C4S C3S 116(4) . .
C2S C3S C4S 118(4) . .
C3S C2S C1S 141(3) . .
C6S C5S C4S 95(3) . .
Cl2S C7S Cl1S 108(2) . .
Cl1S Cl1S C7S 102(4) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C31 C36 1.372(7) .
C31 C32 1.379(8) .
C31 N31 1.440(6) .
C32 C33 1.393(8) .
C33 C34 1.380(9) .
C33 C331 1.477(10) .
C34 C35 1.375(9) .
C35 C36 1.394(7) .
C35 C351 1.482(9) .
C37 N31 1.470(7) .
C37 C38 1.489(9) .
C37 C371 1.524(8) .
C38 O31 1.197(8) .
C38 O32 1.343(8) .
C39 O32 1.462(9) .
C61 C66 1.368(8) .
C61 C62 1.403(7) .
C61 N61 1.431(7) .
C62 C63 1.387(8) .
C63 C64 1.375(9) .
C63 C631 1.493(8) .
C64 C65 1.379(9) .
C65 C66 1.394(8) .
C65 C651 1.484(10) .
C67 N61 1.462(7) .
C67 C671 1.470(10) .
C67 C68 1.553(9) .
C68 O61 1.194(7) .
C68 O62 1.336(8) .
C69 O62 1.444(8) .
C101 C106 1.350(11) .
C101 C102 1.366(10) .
C101 C16 1.487(8) .
C102 C103 1.375(11) .
C103 C104 1.343(15) .
C104 C105 1.345(14) .
C104 C111 1.511(14) .
C105 C106 1.420(11) .
C201 C202 1.353(9) .
C201 C206 1.383(9) .
C201 C26 1.502(7) .
C202 C203 1.404(10) .
C203 C204 1.379(11) .
C204 C205 1.347(10) .
C204 C211 1.495(10) .
C205 C206 1.388(9) .
C371 C372 1.385(9) .
C371 C376 1.403(10) .
C372 C373 1.400(9) .
C373 C374 1.376(12) .
C374 C375 1.379(12) .
C375 C376 1.414(10) .
C401 C402 1.351(9) .
C401 C406 1.366(8) .
C401 C46 1.507(7) .
C402 C403 1.398(9) .
C403 C404 1.368(10) .
C404 C405 1.354(9) .
C404 C411 1.494(9) .
C405 C406 1.375(8) .
C501 C506 1.371(8) .
C501 C502 1.374(9) .
C501 C56 1.504(8) .
C502 C503 1.387(10) .
C503 C504 1.364(10) .
C504 C505 1.368(9) .
C504 C511 1.490(10) .
C505 C506 1.388(8) .
C671 C676 1.380(11) .
C671 C672 1.387(11) .
C672 C673 1.431(14) .
C673 C674 1.430(17) .
C674 C675 1.336(18) .
C675 C676 1.324(16) .
N31 Ru1 1.944(4) .
N61 Ru2 1.944(5) .
C111 F111 1.327(5) .
C111 F116 1.327(5) .
C111 F115 1.327(5) .
C111 F112 1.329(5) .
C111 F114 1.331(5) .
C111 F113 1.336(5) .
F111 F116 0.977(14) .
F111 F114 1.487(14) .
F112 F114 0.919(14) .
F112 F115 1.564(13) .
F113 F115 0.911(16) .
F113 F116 1.516(13) .
C211 F213 1.266(11) .
C211 F212 1.321(12) .
C211 F211 1.322(12) .
C331 F331 1.272(11) .
C331 F333 1.299(11) .
C331 F332 1.310(9) .
C351 F352 1.313(8) .
C351 F353 1.332(8) .
C351 F351 1.337(9) .
C411 F413 1.292(9) .
C411 F412 1.308(9) .
C411 F411 1.381(10) .
C511 F513 1.267(11) .
C511 F511 1.274(10) .
C511 F512 1.281(11) .
C631 F632 1.300(8) .
C631 F631 1.320(8) .
C631 F633 1.337(9) .
C651 F653 1.278(9) .
C651 F652 1.288(9) .
C651 F651 1.331(9) .
Ru1 N31 1.944(4) 5_756
Ru1 N11 2.043(4) .
Ru1 N11 2.043(4) 5_756
Ru1 N21 2.055(4) .
Ru1 N21 2.055(4) 5_756
Ru2 N61 1.944(5) 7_656
Ru2 N51 2.047(5) .
Ru2 N51 2.047(5) 7_656
Ru2 N41 2.053(4) .
Ru2 N41 2.053(4) 7_656
N11 C12 1.375(6) .
N11 C15 1.378(7) .
C12 C26 1.400(7) .
C12 C13 1.428(7) .
C13 C14 1.349(8) .
C14 C15 1.444(7) .
C15 C16 1.384(8) .
C16 C22 1.392(7) .
N21 C25 1.365(6) .
N21 C22 1.370(6) .
C22 C23 1.442(7) .
C23 C24 1.354(8) .
C24 C25 1.449(7) .
C25 C26 1.391(7) 5_756
C26 C25 1.391(7) 5_756
N41 C42 1.369(7) .
N41 C45 1.375(7) .
C42 C56 1.385(8) .
C42 C43 1.451(7) .
C43 C44 1.341(8) .
C44 C45 1.430(8) .
C45 C46 1.397(8) .
C46 C52 1.394(8) .
N51 C52 1.372(7) .
N51 C55 1.379(7) .
C52 C53 1.439(8) .
C53 C54 1.344(8) .
C54 C55 1.443(8) .
C55 C56 1.417(7) 7_656
C56 C55 1.417(7) 7_656
C1S C2S 1.54(5) .
C4S C5S 1.54(8) .
C4S C3S 1.55(6) .
C6S C5S 1.54(5) .
C3S C2S 1.53(6) .
C7S Cl2S 1.78(4) .
C7S Cl1S 1.88(5) .
Cl1S Cl1S 1.66(7) 2_755
