#------------------------------------------------------------------------------
#$Date: 2022-10-21 01:55:46 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711521.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_7711521
loop_
_publ_author_name
'Gobbo, Alberto'
'Pereira, Sarah'
'Biancalana, Lorenzo'
'Zacchini, Stefano'
'Saraiva, M. Lúcia M.F.S.'
'Dyson, Paul Joseph'
'Marchetti, Fabio'
_publ_section_title
;
 Anticancer Ruthenium(II) Tris(pyrazolyl)methane Complexes with Bioactive
 Co-ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03009H
_journal_year                    2022
_chemical_formula_sum            'C37 H35 Cl11 N7 O P Ru'
_chemical_formula_weight         1115.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.9100(10)
_cell_angle_beta                 92.5850(10)
_cell_angle_gamma                91.9650(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9551(5)
_cell_length_b                   15.8845(7)
_cell_length_c                   21.0285(8)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.981
_cell_measurement_theta_min      2.1775
_cell_volume                     4596.4(3)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.4309
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0903 (selected reflections only, before parameter refinement)
 R(int) =  0.0523 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         16602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+23.1262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15139
_reflns_number_total             16602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03009h2.cif
_cod_data_source_block           3
_cod_database_code               7711521
_shelx_shelxl_version_number     2014/7
_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   0.849
_shelx_estimated_absorpt_t_max   0.893
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.78285(2) 0.22167(2) 0.13741(2) 0.01005(8) Uani 1 1 d . . . . .
Cl1 Cl 0.84647(7) 0.13679(6) 0.21385(5) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.8916(3) 0.3151(2) 0.17446(17) 0.0150(7) Uani 1 1 d . . . . .
N2 N 0.9406(2) 0.3525(2) 0.13132(17) 0.0136(7) Uani 1 1 d . . . . .
N3 N 0.7477(2) 0.3077(2) 0.07695(16) 0.0127(7) Uani 1 1 d . . . . .
N4 N 0.8211(2) 0.3415(2) 0.04638(16) 0.0123(7) Uani 1 1 d . . . . .
N5 N 0.8851(2) 0.1770(2) 0.07377(16) 0.0122(7) Uani 1 1 d . . . . .
N6 N 0.9363(2) 0.2360(2) 0.04668(16) 0.0131(7) Uani 1 1 d . . . . .
C1 C 0.9187(3) 0.3255(3) 0.0629(2) 0.0145(8) Uani 1 1 d . . . . .
H1 H 0.9619 0.3585 0.0381 0.017 Uiso 1 1 calc R U . . .
C2 C 1.0072(3) 0.4121(3) 0.1607(2) 0.0203(9) Uani 1 1 d . . . . .
H2 H 1.0504 0.4456 0.1404 0.024 Uiso 1 1 calc R U . . .
C3 C 0.9994(3) 0.4140(3) 0.2253(2) 0.0238(10) Uani 1 1 d . . . . .
H3 H 1.0355 0.4496 0.2590 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9271(3) 0.3528(3) 0.2319(2) 0.0202(9) Uani 1 1 d . . . . .
H4 H 0.9065 0.3400 0.2719 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7877(3) 0.3956(3) 0.0069(2) 0.0161(9) Uani 1 1 d . . . . .
H5 H 0.8249 0.4268 -0.0190 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6904(3) 0.3964(3) 0.0117(2) 0.0185(9) Uani 1 1 d . . . . .
H6 H 0.6464 0.4277 -0.0102 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6687(3) 0.3417(3) 0.0557(2) 0.0157(9) Uani 1 1 d . . . . .
H7 H 0.6059 0.3303 0.0687 0.019 Uiso 1 1 calc R U . . .
C8 C 1.0085(3) 0.1984(3) 0.0118(2) 0.0170(9) Uani 1 1 d . . . . .
H8 H 1.0542 0.2262 -0.0109 0.020 Uiso 1 1 calc R U . . .
C9 C 1.0021(3) 0.1142(3) 0.0160(2) 0.0203(9) Uani 1 1 d . . . . .
H9 H 1.0417 0.0711 -0.0036 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9255(3) 0.1038(3) 0.0550(2) 0.0190(9) Uani 1 1 d . . . . .
H10 H 0.9051 0.0508 0.0666 0.023 Uiso 1 1 calc R U . . .
N7 N 0.6956(2) 0.2783(2) 0.20922(16) 0.0131(7) Uani 1 1 d . . . . .
C21 C 0.6817(3) 0.3628(3) 0.2164(2) 0.0180(9) Uani 1 1 d . . . . .
H21 H 0.7064 0.3941 0.1853 0.022 Uiso 1 1 calc R U . . .
C22 C 0.6338(3) 0.4058(3) 0.2661(2) 0.0185(9) Uani 1 1 d . . . . .
H22 H 0.6258 0.4654 0.2687 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5968(3) 0.3622(3) 0.3129(2) 0.0180(9) Uani 1 1 d . . . . .
C24 C 0.6104(3) 0.2755(3) 0.3058(2) 0.0157(9) Uani 1 1 d . . . . .
H24 H 0.5865 0.2431 0.3365 0.019 Uiso 1 1 calc R U . . .
C25 C 0.6586(3) 0.2360(3) 0.2543(2) 0.0147(8) Uani 1 1 d . . . . .
H25 H 0.6662 0.1762 0.2502 0.018 Uiso 1 1 calc R U . . .
C26 C 0.5463(4) 0.4101(3) 0.3680(2) 0.0237(10) Uani 1 1 d . . . . .
H26A H 0.5871 0.4600 0.3886 0.028 Uiso 1 1 calc R U . . .
H26B H 0.4854 0.4311 0.3517 0.028 Uiso 1 1 calc R U . . .
O1 O 0.5268(3) 0.3566(2) 0.41404(16) 0.0276(8) Uani 1 1 d . . . . .
H1A H 0.4779 0.3729 0.4335 0.041 Uiso 1 1 calc R U . . .
P1 P 0.66800(7) 0.12161(7) 0.08595(5) 0.0124(2) Uani 1 1 d . . . . .
C101 C 0.5579(3) 0.1058(3) 0.12785(19) 0.0147(8) Uani 1 1 d . . . . .
C102 C 0.5277(3) 0.0260(3) 0.1419(2) 0.0208(9) Uani 1 1 d . . . . .
H102 H 0.5630 -0.0227 0.1272 0.025 Uiso 1 1 calc R U . . .
C103 C 0.4473(3) 0.0169(3) 0.1769(2) 0.0276(11) Uani 1 1 d . . . . .
H103 H 0.4279 -0.0377 0.1861 0.033 Uiso 1 1 calc R U . . .
C104 C 0.3950(3) 0.0879(4) 0.1987(2) 0.0269(11) Uani 1 1 d . . . . .
H104 H 0.3406 0.0822 0.2234 0.032 Uiso 1 1 calc R U . . .
C105 C 0.4232(3) 0.1670(3) 0.1839(2) 0.0267(11) Uani 1 1 d . . . . .
H105 H 0.3866 0.2152 0.1977 0.032 Uiso 1 1 calc R U . . .
C106 C 0.5039(3) 0.1767(3) 0.1494(2) 0.0199(9) Uani 1 1 d . . . . .
H106 H 0.5227 0.2314 0.1402 0.024 Uiso 1 1 calc R U . . .
C111 C 0.7057(3) 0.0119(3) 0.0617(2) 0.0162(9) Uani 1 1 d . . . . .
C112 C 0.7497(3) -0.0296(3) 0.1082(2) 0.0197(9) Uani 1 1 d . . . . .
H112 H 0.7611 -0.0006 0.1510 0.024 Uiso 1 1 calc R U . . .
C113 C 0.7772(3) -0.1135(3) 0.0922(2) 0.0237(10) Uani 1 1 d . . . . .
H113 H 0.8073 -0.1414 0.1241 0.028 Uiso 1 1 calc R U . . .
C114 C 0.7607(3) -0.1563(3) 0.0295(3) 0.0256(11) Uani 1 1 d . . . . .
H114 H 0.7788 -0.2136 0.0188 0.031 Uiso 1 1 calc R U . . .
C115 C 0.7182(3) -0.1157(3) -0.0168(2) 0.0240(10) Uani 1 1 d . . . . .
H115 H 0.7077 -0.1447 -0.0597 0.029 Uiso 1 1 calc R U . . .
C116 C 0.6905(3) -0.0313(3) -0.0007(2) 0.0195(9) Uani 1 1 d . . . . .
H116 H 0.6611 -0.0034 -0.0329 0.023 Uiso 1 1 calc R U . . .
C121 C 0.6243(3) 0.1503(3) 0.0085(2) 0.0159(9) Uani 1 1 d . . . . .
C122 C 0.5288(3) 0.1648(3) -0.0054(2) 0.0196(9) Uani 1 1 d . . . . .
H122 H 0.4815 0.1531 0.0236 0.023 Uiso 1 1 calc R U . . .
C123 C 0.5016(4) 0.1963(3) -0.0613(2) 0.0261(11) Uani 1 1 d . . . . .
H123 H 0.4361 0.2072 -0.0698 0.031 Uiso 1 1 calc R U . . .
C124 C 0.5686(4) 0.2118(4) -0.1045(2) 0.0308(12) Uani 1 1 d . . . . .
H124 H 0.5498 0.2342 -0.1423 0.037 Uiso 1 1 calc R U . . .
C125 C 0.6646(4) 0.1945(3) -0.0923(2) 0.0270(11) Uani 1 1 d . . . . .
H125 H 0.7108 0.2034 -0.1227 0.032 Uiso 1 1 calc R U . . .
C126 C 0.6925(3) 0.1644(3) -0.0363(2) 0.0204(9) Uani 1 1 d . . . . .
H126 H 0.7580 0.1533 -0.0280 0.025 Uiso 1 1 calc R U . . .
Ru2 Ru 0.70890(2) 0.18710(2) 0.62074(2) 0.01131(9) Uani 1 1 d . . . . .
Cl2 Cl 0.64199(7) 0.07603(7) 0.67423(5) 0.0175(2) Uani 1 1 d . . . . .
N11 N 0.6136(2) 0.1511(2) 0.54134(17) 0.0146(7) Uani 1 1 d . . . . .
N12 N 0.5608(2) 0.2136(2) 0.52115(17) 0.0149(7) Uani 1 1 d . . . . .
N13 N 0.7440(3) 0.2928(2) 0.57928(17) 0.0156(7) Uani 1 1 d . . . . .
N14 N 0.6697(3) 0.3321(2) 0.55178(16) 0.0149(7) Uani 1 1 d . . . . .
N15 N 0.5975(3) 0.2616(2) 0.66018(17) 0.0165(7) Uani 1 1 d . . . . .
N16 N 0.5460(3) 0.3049(2) 0.62034(17) 0.0171(8) Uani 1 1 d . . . . .
C151 C 0.5723(3) 0.2999(3) 0.5544(2) 0.0171(9) Uani 1 1 d . . . . .
H151 H 0.5287 0.3362 0.5323 0.020 Uiso 1 1 calc R U . . .
C152 C 0.5013(3) 0.1815(3) 0.4697(2) 0.0187(9) Uani 1 1 d . . . . .
H152 H 0.4577 0.2125 0.4472 0.022 Uiso 1 1 calc R U . . .
C153 C 0.5159(3) 0.0964(3) 0.4562(2) 0.0183(9) Uani 1 1 d . . . . .
H153 H 0.4849 0.0564 0.4226 0.022 Uiso 1 1 calc R U . . .
C154 C 0.5860(3) 0.0800(3) 0.5019(2) 0.0151(8) Uani 1 1 d . . . . .
H154 H 0.6105 0.0255 0.5043 0.018 Uiso 1 1 calc R U . . .
C155 C 0.7020(3) 0.4012(3) 0.5273(2) 0.0230(10) Uani 1 1 d . . . . .
H155 H 0.6641 0.4381 0.5062 0.028 Uiso 1 1 calc R U . . .
C156 C 0.7989(4) 0.4078(3) 0.5387(2) 0.0272(11) Uani 1 1 d . . . . .
H156 H 0.8420 0.4500 0.5274 0.033 Uiso 1 1 calc R U . . .
C157 C 0.8216(3) 0.3396(3) 0.5704(2) 0.0202(9) Uani 1 1 d . . . . .
H157 H 0.8850 0.3279 0.5839 0.024 Uiso 1 1 calc R U . . .
C158 C 0.4753(3) 0.3479(3) 0.6515(2) 0.0232(10) Uani 1 1 d . . . . .
H158 H 0.4299 0.3821 0.6337 0.028 Uiso 1 1 calc R U . . .
C159 C 0.4824(4) 0.3323(3) 0.7138(2) 0.0267(11) Uani 1 1 d . . . . .
H159 H 0.4433 0.3536 0.7480 0.032 Uiso 1 1 calc R U . . .
C160 C 0.5590(3) 0.2784(3) 0.7165(2) 0.0221(10) Uani 1 1 d . . . . .
H160 H 0.5805 0.2567 0.7541 0.027 Uiso 1 1 calc R U . . .
N17 N 0.7905(3) 0.2300(2) 0.70569(17) 0.0153(7) Uani 1 1 d . . . . .
C171 C 0.8282(3) 0.1759(3) 0.7429(2) 0.0154(8) Uani 1 1 d . . . . .
H171 H 0.8175 0.1162 0.7294 0.018 Uiso 1 1 calc R U . . .
C172 C 0.8813(3) 0.2034(3) 0.7995(2) 0.0165(9) Uani 1 1 d . . . . .
H172 H 0.9061 0.1631 0.8242 0.020 Uiso 1 1 calc R U . . .
C173 C 0.8985(3) 0.2899(3) 0.8205(2) 0.0183(9) Uani 1 1 d . . . . .
C174 C 0.8587(3) 0.3464(3) 0.7835(2) 0.0195(9) Uani 1 1 d . . . . .
H174 H 0.8676 0.4062 0.7967 0.023 Uiso 1 1 calc R U . . .
C175 C 0.8059(3) 0.3142(3) 0.7272(2) 0.0182(9) Uani 1 1 d . . . . .
H175 H 0.7791 0.3534 0.7023 0.022 Uiso 1 1 calc R U . . .
C176 C 0.9589(4) 0.3192(3) 0.8814(2) 0.0261(10) Uani 1 1 d . . . . .
H17A H 0.9364 0.2890 0.9160 0.031 Uiso 1 1 calc R U . . .
H17B H 1.0265 0.3049 0.8742 0.031 Uiso 1 1 calc R U . . .
O11 O 0.9540(2) 0.4079(2) 0.90082(16) 0.0251(7) Uani 1 1 d . . . . .
H11 H 0.9975 0.4248 0.9293 0.038 Uiso 1 1 calc R U . . .
P2 P 0.83139(8) 0.11083(7) 0.57137(5) 0.0130(2) Uani 1 1 d . . . . .
C201 C 0.9432(3) 0.1100(3) 0.62201(19) 0.0143(8) Uani 1 1 d . . . . .
C202 C 0.9802(3) 0.0346(3) 0.6363(2) 0.0197(9) Uani 1 1 d . . . . .
H202 H 0.9511 -0.0186 0.6166 0.024 Uiso 1 1 calc R U . . .
C203 C 1.0598(3) 0.0365(3) 0.6792(2) 0.0260(11) Uani 1 1 d . . . . .
H203 H 1.0840 -0.0154 0.6892 0.031 Uiso 1 1 calc R U . . .
C204 C 1.1036(3) 0.1141(3) 0.7075(2) 0.0256(11) Uani 1 1 d . . . . .
H204 H 1.1576 0.1155 0.7369 0.031 Uiso 1 1 calc R U . . .
C205 C 1.0677(3) 0.1895(3) 0.6922(2) 0.0222(10) Uani 1 1 d . . . . .
H205 H 1.0973 0.2427 0.7114 0.027 Uiso 1 1 calc R U . . .
C206 C 0.9890(3) 0.1876(3) 0.6492(2) 0.0202(9) Uani 1 1 d . . . . .
H206 H 0.9662 0.2394 0.6382 0.024 Uiso 1 1 calc R U . . .
C211 C 0.8058(3) -0.0028(3) 0.5406(2) 0.0166(9) Uani 1 1 d . . . . .
C212 C 0.8209(3) -0.0386(3) 0.4770(2) 0.0201(9) Uani 1 1 d . . . . .
H212 H 0.8461 -0.0041 0.4482 0.024 Uiso 1 1 calc R U . . .
C213 C 0.7990(3) -0.1250(3) 0.4559(2) 0.0246(10) Uani 1 1 d . . . . .
H213 H 0.8095 -0.1489 0.4127 0.030 Uiso 1 1 calc R U . . .
C214 C 0.7623(3) -0.1760(3) 0.4971(3) 0.0263(11) Uani 1 1 d . . . . .
H214 H 0.7470 -0.2347 0.4822 0.032 Uiso 1 1 calc R U . . .
C215 C 0.7478(3) -0.1414(3) 0.5601(2) 0.0237(10) Uani 1 1 d . . . . .
H215 H 0.7229 -0.1764 0.5887 0.028 Uiso 1 1 calc R U . . .
C216 C 0.7695(3) -0.0554(3) 0.5819(2) 0.0188(9) Uani 1 1 d . . . . .
H216 H 0.7594 -0.0322 0.6254 0.023 Uiso 1 1 calc R U . . .
C221 C 0.8720(3) 0.1522(3) 0.4997(2) 0.0153(8) Uani 1 1 d . . . . .
C222 C 0.8040(3) 0.1701(3) 0.4534(2) 0.0208(9) Uani 1 1 d . . . . .
H222 H 0.7375 0.1630 0.4602 0.025 Uiso 1 1 calc R U . . .
C223 C 0.8326(3) 0.1981(3) 0.3976(2) 0.0213(10) Uani 1 1 d . . . . .
H223 H 0.7857 0.2089 0.3660 0.026 Uiso 1 1 calc R U . . .
C224 C 0.9288(3) 0.2102(3) 0.3878(2) 0.0216(10) Uani 1 1 d . . . . .
H224 H 0.9482 0.2293 0.3495 0.026 Uiso 1 1 calc R U . . .
C225 C 0.9969(3) 0.1943(3) 0.4338(2) 0.0217(10) Uani 1 1 d . . . . .
H225 H 1.0632 0.2036 0.4276 0.026 Uiso 1 1 calc R U . . .
C226 C 0.9686(3) 0.1648(3) 0.4894(2) 0.0187(9) Uani 1 1 d . . . . .
H226 H 1.0158 0.1532 0.5205 0.022 Uiso 1 1 calc R U . . .
Cl3 Cl 0.36863(8) 0.40062(7) 0.50771(5) 0.0193(2) Uani 1 1 d . . . . .
Cl4 Cl 0.12107(8) 0.39902(7) 0.00214(5) 0.0206(2) Uani 1 1 d . . . . .
C301 C 0.5945(3) 0.9365(3) 0.3046(2) 0.0230(10) Uani 1 1 d . . . . .
H301 H 0.5279 0.9566 0.2995 0.028 Uiso 1 1 calc R U . . .
Cl5 Cl 0.67571(10) 1.02550(8) 0.31401(8) 0.0385(3) Uani 1 1 d . . . . .
Cl6 Cl 0.61880(9) 0.86514(8) 0.23451(6) 0.0298(3) Uani 1 1 d . . . . .
Cl7 Cl 0.60183(9) 0.88522(8) 0.37259(6) 0.0292(3) Uani 1 1 d . . . . .
C302 C 0.7350(4) 0.5954(3) 0.1260(2) 0.0256(10) Uani 1 1 d . . . . .
H302 H 0.7491 0.5922 0.0795 0.031 Uiso 1 1 calc R U . . .
Cl8 Cl 0.74370(12) 0.70296(9) 0.16273(10) 0.0561(5) Uani 1 1 d . . . . .
Cl9 Cl 0.81973(9) 0.53750(8) 0.16321(6) 0.0308(3) Uani 1 1 d . . . . .
Cl10 Cl 0.61732(9) 0.55405(8) 0.13130(6) 0.0322(3) Uani 1 1 d . . . . .
C303 C 0.3242(4) 0.4290(3) 0.0982(3) 0.0310(12) Uani 1 1 d . . . . .
H303 H 0.2640 0.4408 0.0741 0.037 Uiso 1 1 calc R U . . .
Cl11 Cl 0.36361(12) 0.52374(10) 0.14823(7) 0.0468(4) Uani 1 1 d . . . . .
Cl12 Cl 0.40971(12) 0.39748(13) 0.04138(8) 0.0564(4) Uani 1 1 d . . . . .
Cl13 Cl 0.2966(2) 0.34959(13) 0.14334(10) 0.0857(8) Uani 1 1 d . . . . .
C304 C 0.2588(4) 0.3902(3) 0.3568(3) 0.0319(12) Uani 1 1 d . . . . .
H304 H 0.2922 0.4085 0.4001 0.038 Uiso 1 1 calc R U . . .
Cl14 Cl 0.31352(13) 0.29863(9) 0.31819(7) 0.0462(4) Uani 1 1 d . . . . .
Cl15 Cl 0.27247(13) 0.47361(10) 0.31073(8) 0.0485(4) Uani 1 1 d . . . . .
Cl16 Cl 0.13776(12) 0.36822(13) 0.36769(9) 0.0592(5) Uani 1 1 d . . . . .
C305 C 0.0878(4) 0.1108(3) 0.1956(2) 0.0274(11) Uani 1 1 d . . . . .
H305 H 0.0161 0.1089 0.1955 0.033 Uiso 1 1 calc R U . . .
Cl17 Cl 0.13387(10) 0.10911(11) 0.27461(7) 0.0428(4) Uani 1 1 d . . . . .
Cl18 Cl 0.12674(10) 0.20477(8) 0.16865(6) 0.0349(3) Uani 1 1 d . . . . .
Cl19 Cl 0.12444(11) 0.02058(9) 0.14352(8) 0.0430(3) Uani 1 1 d . . . . .
C306 C 0.1654(5) 0.4369(4) 0.5924(3) 0.0418(14) Uani 1 1 d . . . . .
H306 H 0.2231 0.4379 0.5661 0.050 Uiso 1 1 calc R U . . .
Cl20 Cl 0.07784(13) 0.37001(16) 0.54737(9) 0.0729(6) Uani 1 1 d . . . . .
Cl21 Cl 0.19884(19) 0.3964(2) 0.66261(11) 0.0978(9) Uani 1 1 d . . . . .
Cl22 Cl 0.1306(3) 0.54100(16) 0.61250(13) 0.1171(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N5 87.98(13) . . ?
N3 Ru1 N7 92.68(13) . . ?
N5 Ru1 N7 171.62(13) . . ?
N3 Ru1 N1 83.70(13) . . ?
N5 Ru1 N1 83.85(13) . . ?
N7 Ru1 N1 87.92(13) . . ?
N3 Ru1 P1 91.93(10) . . ?
N5 Ru1 P1 91.78(10) . . ?
N7 Ru1 P1 96.55(10) . . ?
N1 Ru1 P1 173.91(10) . . ?
N3 Ru1 Cl1 170.56(10) . . ?
N5 Ru1 Cl1 89.92(10) . . ?
N7 Ru1 Cl1 88.08(10) . . ?
N1 Ru1 Cl1 86.92(10) . . ?
P1 Ru1 Cl1 97.34(4) . . ?
C4 N1 N2 105.1(3) . . ?
C4 N1 Ru1 137.5(3) . . ?
N2 N1 Ru1 117.4(3) . . ?
N1 N2 C2 112.0(3) . . ?
N1 N2 C1 119.3(3) . . ?
C2 N2 C1 128.7(4) . . ?
C7 N3 N4 104.9(3) . . ?
C7 N3 Ru1 137.8(3) . . ?
N4 N3 Ru1 117.3(3) . . ?
C5 N4 N3 111.2(3) . . ?
C5 N4 C1 128.2(4) . . ?
N3 N4 C1 120.2(3) . . ?
C10 N5 N6 105.1(3) . . ?
C10 N5 Ru1 137.0(3) . . ?
N6 N5 Ru1 117.4(3) . . ?
N5 N6 C8 110.7(3) . . ?
N5 N6 C1 120.3(3) . . ?
C8 N6 C1 128.4(4) . . ?
N4 C1 N6 110.6(3) . . ?
N4 C1 N2 110.5(3) . . ?
N6 C1 N2 109.1(3) . . ?
N4 C1 H1 108.9 . . ?
N6 C1 H1 108.9 . . ?
N2 C1 H1 108.9 . . ?
N2 C2 C3 106.0(4) . . ?
N2 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N1 C4 C3 110.6(4) . . ?
N1 C4 H4 124.7 . . ?
C3 C4 H4 124.7 . . ?
N4 C5 C6 106.8(4) . . ?
N4 C5 H5 126.6 . . ?
C6 C5 H5 126.6 . . ?
C5 C6 C7 105.9(4) . . ?
C5 C6 H6 127.0 . . ?
C7 C6 H6 127.0 . . ?
N3 C7 C6 111.2(4) . . ?
N3 C7 H7 124.4 . . ?
C6 C7 H7 124.4 . . ?
C9 C8 N6 106.8(4) . . ?
C9 C8 H8 126.6 . . ?
N6 C8 H8 126.6 . . ?
C8 C9 C10 106.0(4) . . ?
C8 C9 H9 127.0 . . ?
C10 C9 H9 127.0 . . ?
N5 C10 C9 111.4(4) . . ?
N5 C10 H10 124.3 . . ?
C9 C10 H10 124.3 . . ?
C21 N7 C25 116.3(4) . . ?
C21 N7 Ru1 120.1(3) . . ?
C25 N7 Ru1 123.3(3) . . ?
N7 C21 C22 123.4(4) . . ?
N7 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 116.9(4) . . ?
C24 C23 C26 123.3(4) . . ?
C22 C23 C26 119.7(4) . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N7 C25 C24 123.2(4) . . ?
N7 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
O1 C26 C23 110.4(4) . . ?
O1 C26 H26A 109.6 . . ?
C23 C26 H26A 109.6 . . ?
O1 C26 H26B 109.6 . . ?
C23 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 O1 H1A 109.5 . . ?
C101 P1 C111 102.74(19) . . ?
C101 P1 C121 103.86(19) . . ?
C111 P1 C121 102.1(2) . . ?
C101 P1 Ru1 117.59(14) . . ?
C111 P1 Ru1 117.61(14) . . ?
C121 P1 Ru1 111.03(14) . . ?
C102 C101 C106 118.4(4) . . ?
C102 C101 P1 122.5(3) . . ?
C106 C101 P1 119.1(3) . . ?
C103 C102 C101 121.2(4) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C102 C103 C104 119.9(5) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C105 C104 C103 119.5(4) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C106 C105 C104 120.9(5) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C101 120.2(4) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C116 C111 C112 118.9(4) . . ?
C116 C111 P1 122.5(3) . . ?
C112 C111 P1 118.6(3) . . ?
C111 C112 C113 120.4(4) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C114 C113 C112 120.0(5) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.1(4) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 119.8(4) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C111 C116 C115 120.7(4) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C122 C121 C126 118.9(4) . . ?
C122 C121 P1 123.0(3) . . ?
C126 C121 P1 117.9(3) . . ?
C121 C122 C123 120.4(4) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C124 C123 C122 120.6(5) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 119.5(4) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C126 C125 C124 120.3(4) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C121 120.1(4) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
N13 Ru2 N11 86.36(14) . . ?
N13 Ru2 N17 93.99(14) . . ?
N11 Ru2 N17 173.15(14) . . ?
N13 Ru2 N15 84.23(14) . . ?
N11 Ru2 N15 85.52(14) . . ?
N17 Ru2 N15 87.71(14) . . ?
N13 Ru2 P2 92.08(10) . . ?
N11 Ru2 P2 92.48(10) . . ?
N17 Ru2 P2 94.34(10) . . ?
N15 Ru2 P2 175.90(10) . . ?
N13 Ru2 Cl2 169.84(10) . . ?
N11 Ru2 Cl2 90.98(10) . . ?
N17 Ru2 Cl2 87.50(10) . . ?
N15 Ru2 Cl2 85.79(10) . . ?
P2 Ru2 Cl2 97.84(4) . . ?
C154 N11 N12 105.5(3) . . ?
C154 N11 Ru2 137.5(3) . . ?
N12 N11 Ru2 117.0(3) . . ?
C152 N12 N11 111.0(4) . . ?
C152 N12 C151 128.9(4) . . ?
N11 N12 C151 120.1(3) . . ?
C157 N13 N14 104.0(3) . . ?
C157 N13 Ru2 138.8(3) . . ?
N14 N13 Ru2 117.2(3) . . ?
C155 N14 N13 111.3(4) . . ?
C155 N14 C151 128.9(4) . . ?
N13 N14 C151 119.7(3) . . ?
C160 N15 N16 105.5(4) . . ?
C160 N15 Ru2 136.7(3) . . ?
N16 N15 Ru2 117.8(3) . . ?
C158 N16 N15 111.4(4) . . ?
C158 N16 C151 130.0(4) . . ?
N15 N16 C151 118.6(3) . . ?
N12 C151 N16 110.8(4) . . ?
N12 C151 N14 110.5(3) . . ?
N16 C151 N14 110.4(3) . . ?
N12 C151 H151 108.4 . . ?
N16 C151 H151 108.4 . . ?
N14 C151 H151 108.4 . . ?
N12 C152 C153 107.1(4) . . ?
N12 C152 H152 126.4 . . ?
C153 C152 H152 126.4 . . ?
C152 C153 C154 105.8(4) . . ?
C152 C153 H153 127.1 . . ?
C154 C153 H153 127.1 . . ?
N11 C154 C153 110.7(4) . . ?
N11 C154 H154 124.7 . . ?
C153 C154 H154 124.7 . . ?
N14 C155 C156 107.2(4) . . ?
N14 C155 H155 126.4 . . ?
C156 C155 H155 126.4 . . ?
C155 C156 C157 105.5(4) . . ?
C155 C156 H156 127.2 . . ?
C157 C156 H156 127.2 . . ?
N13 C157 C156 111.9(4) . . ?
N13 C157 H157 124.0 . . ?
C156 C157 H157 124.0 . . ?
N16 C158 C159 106.4(4) . . ?
N16 C158 H158 126.8 . . ?
C159 C158 H158 126.8 . . ?
C158 C159 C160 105.7(4) . . ?
C158 C159 H159 127.1 . . ?
C160 C159 H159 127.1 . . ?
N15 C160 C159 111.0(4) . . ?
N15 C160 H160 124.5 . . ?
C159 C160 H160 124.5 . . ?
C175 N17 C171 116.7(4) . . ?
C175 N17 Ru2 121.0(3) . . ?
C171 N17 Ru2 122.2(3) . . ?
N17 C171 C172 122.8(4) . . ?
N17 C171 H171 118.6 . . ?
C172 C171 H171 118.6 . . ?
C171 C172 C173 120.1(4) . . ?
C171 C172 H172 119.9 . . ?
C173 C172 H172 119.9 . . ?
C172 C173 C174 117.8(4) . . ?
C172 C173 C176 119.7(4) . . ?
C174 C173 C176 122.5(4) . . ?
C175 C174 C173 119.0(4) . . ?
C175 C174 H174 120.5 . . ?
C173 C174 H174 120.5 . . ?
N17 C175 C174 123.6(4) . . ?
N17 C175 H175 118.2 . . ?
C174 C175 H175 118.2 . . ?
O11 C176 C173 111.1(4) . . ?
O11 C176 H17A 109.4 . . ?
C173 C176 H17A 109.4 . . ?
O11 C176 H17B 109.4 . . ?
C173 C176 H17B 109.4 . . ?
H17A C176 H17B 108.0 . . ?
C176 O11 H11 109.5 . . ?
C211 P2 C221 102.5(2) . . ?
C211 P2 C201 103.04(19) . . ?
C221 P2 C201 103.55(19) . . ?
C211 P2 Ru2 117.36(14) . . ?
C221 P2 Ru2 113.30(14) . . ?
C201 P2 Ru2 115.26(14) . . ?
C202 C201 C206 119.0(4) . . ?
C202 C201 P2 121.9(3) . . ?
C206 C201 P2 119.0(3) . . ?
C201 C202 C203 120.5(4) . . ?
C201 C202 H202 119.7 . . ?
C203 C202 H202 119.7 . . ?
C204 C203 C202 120.1(4) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C205 C204 C203 119.3(4) . . ?
C205 C204 H204 120.3 . . ?
C203 C204 H204 120.3 . . ?
C206 C205 C204 120.5(4) . . ?
C206 C205 H205 119.8 . . ?
C204 C205 H205 119.8 . . ?
C205 C206 C201 120.4(4) . . ?
C205 C206 H206 119.8 . . ?
C201 C206 H206 119.8 . . ?
C216 C211 C212 118.5(4) . . ?
C216 C211 P2 119.1(3) . . ?
C212 C211 P2 122.4(3) . . ?
C213 C212 C211 120.1(4) . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C214 C213 C212 120.7(5) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C213 C214 C215 119.6(4) . . ?
C213 C214 H214 120.2 . . ?
C215 C214 H214 120.2 . . ?
C214 C215 C216 120.3(5) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 120.7(4) . . ?
C215 C216 H216 119.6 . . ?
C211 C216 H216 119.6 . . ?
C226 C221 C222 118.7(4) . . ?
C226 C221 P2 122.0(3) . . ?
C222 C221 P2 119.3(3) . . ?
C223 C222 C221 120.6(4) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C224 C223 C222 120.3(4) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C223 C224 C225 119.7(4) . . ?
C223 C224 H224 120.1 . . ?
C225 C224 H224 120.1 . . ?
C224 C225 C226 120.2(4) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C221 C226 C225 120.5(4) . . ?
C221 C226 H226 119.7 . . ?
C225 C226 H226 119.7 . . ?
Cl7 C301 Cl5 110.6(3) . . ?
Cl7 C301 Cl6 110.6(3) . . ?
Cl5 C301 Cl6 109.7(3) . . ?
Cl7 C301 H301 108.6 . . ?
Cl5 C301 H301 108.6 . . ?
Cl6 C301 H301 108.6 . . ?
Cl9 C302 Cl8 109.6(3) . . ?
Cl9 C302 Cl10 111.4(3) . . ?
Cl8 C302 Cl10 109.4(3) . . ?
Cl9 C302 H302 108.8 . . ?
Cl8 C302 H302 108.8 . . ?
Cl10 C302 H302 108.8 . . ?
Cl13 C303 Cl11 111.0(3) . . ?
Cl13 C303 Cl12 112.2(3) . . ?
Cl11 C303 Cl12 110.4(3) . . ?
Cl13 C303 H303 107.7 . . ?
Cl11 C303 H303 107.7 . . ?
Cl12 C303 H303 107.7 . . ?
Cl16 C304 Cl14 111.0(3) . . ?
Cl16 C304 Cl15 110.9(3) . . ?
Cl14 C304 Cl15 109.3(3) . . ?
Cl16 C304 H304 108.5 . . ?
Cl14 C304 H304 108.5 . . ?
Cl15 C304 H304 108.5 . . ?
Cl18 C305 Cl17 110.4(3) . . ?
Cl18 C305 Cl19 110.2(3) . . ?
Cl17 C305 Cl19 110.0(3) . . ?
Cl18 C305 H305 108.7 . . ?
Cl17 C305 H305 108.7 . . ?
Cl19 C305 H305 108.7 . . ?
Cl22 C306 Cl20 113.5(4) . . ?
Cl22 C306 Cl21 109.6(3) . . ?
Cl20 C306 Cl21 110.1(3) . . ?
Cl22 C306 H306 107.8 . . ?
Cl20 C306 H306 107.8 . . ?
Cl21 C306 H306 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.062(3) . ?
Ru1 N5 2.069(3) . ?
Ru1 N7 2.096(3) . ?
Ru1 N1 2.120(4) . ?
Ru1 P1 2.3241(11) . ?
Ru1 Cl1 2.4112(10) . ?
N1 C4 1.328(6) . ?
N1 N2 1.356(5) . ?
N2 C2 1.360(6) . ?
N2 C1 1.452(5) . ?
N3 C7 1.334(6) . ?
N3 N4 1.371(5) . ?
N4 C5 1.364(5) . ?
N4 C1 1.431(5) . ?
N5 C10 1.323(6) . ?
N5 N6 1.367(5) . ?
N6 C8 1.372(6) . ?
N6 C1 1.442(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.363(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.367(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.354(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N7 C21 1.349(6) . ?
N7 C25 1.353(5) . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 C26 1.502(6) . ?
C24 C25 1.380(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 O1 1.413(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O1 H1A 0.8400 . ?
P1 C101 1.834(4) . ?
P1 C111 1.839(4) . ?
P1 C121 1.842(4) . ?
C101 C102 1.400(6) . ?
C101 C106 1.404(6) . ?
C102 C103 1.384(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.389(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.384(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.388(6) . ?
C111 C112 1.393(6) . ?
C112 C113 1.394(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.373(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.403(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.387(6) . ?
C121 C126 1.405(6) . ?
C122 C123 1.391(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.374(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.396(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.384(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
Ru2 N13 2.063(4) . ?
Ru2 N11 2.082(4) . ?
Ru2 N17 2.083(4) . ?
Ru2 N15 2.108(4) . ?
Ru2 P2 2.3195(11) . ?
Ru2 Cl2 2.4179(10) . ?
N11 C154 1.328(6) . ?
N11 N12 1.363(5) . ?
N12 C152 1.356(6) . ?
N12 C151 1.439(6) . ?
N13 C157 1.329(6) . ?
N13 N14 1.379(5) . ?
N14 C155 1.354(6) . ?
N14 C151 1.443(6) . ?
N15 C160 1.317(6) . ?
N15 N16 1.360(5) . ?
N16 C158 1.354(6) . ?
N16 C151 1.442(6) . ?
C151 H151 1.0000 . ?
C152 C153 1.362(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.400(6) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C155 C156 1.360(7) . ?
C155 H155 0.9500 . ?
C156 C157 1.396(7) . ?
C156 H156 0.9500 . ?
C157 H157 0.9500 . ?
C158 C159 1.370(7) . ?
C158 H158 0.9500 . ?
C159 C160 1.397(7) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
N17 C175 1.350(6) . ?
N17 C171 1.354(5) . ?
C171 C172 1.376(6) . ?
C171 H171 0.9500 . ?
C172 C173 1.386(6) . ?
C172 H172 0.9500 . ?
C173 C174 1.391(6) . ?
C173 C176 1.502(6) . ?
C174 C175 1.384(6) . ?
C174 H174 0.9500 . ?
C175 H175 0.9500 . ?
C176 O11 1.410(6) . ?
C176 H17A 0.9900 . ?
C176 H17B 0.9900 . ?
O11 H11 0.8400 . ?
P2 C211 1.837(5) . ?
P2 C221 1.840(4) . ?
P2 C201 1.850(4) . ?
C201 C202 1.389(6) . ?
C201 C206 1.397(6) . ?
C202 C203 1.397(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.392(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.391(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.387(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C216 1.393(6) . ?
C211 C212 1.398(6) . ?
C212 C213 1.394(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.378(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.380(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.390(7) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.387(6) . ?
C221 C222 1.396(6) . ?
C222 C223 1.388(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.379(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.384(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.392(6) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C301 Cl7 1.752(5) . ?
C301 Cl5 1.763(5) . ?
C301 Cl6 1.768(5) . ?
C301 H301 1.0000 . ?
C302 Cl9 1.752(5) . ?
C302 Cl8 1.760(5) . ?
C302 Cl10 1.763(5) . ?
C302 H302 1.0000 . ?
C303 Cl13 1.735(5) . ?
C303 Cl11 1.754(6) . ?
C303 Cl12 1.757(6) . ?
C303 H303 1.0000 . ?
C304 Cl16 1.745(6) . ?
C304 Cl14 1.768(6) . ?
C304 Cl15 1.769(5) . ?
C304 H304 1.0000 . ?
C305 Cl18 1.754(5) . ?
C305 Cl17 1.759(5) . ?
C305 Cl19 1.769(6) . ?
C305 H305 1.0000 . ?
C306 Cl22 1.734(7) . ?
C306 Cl20 1.736(6) . ?
C306 Cl21 1.750(7) . ?
C306 H306 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl4 1.00 2.47 3.396(4) 152.9 1_655
C2 H2 O11 0.95 2.61 3.353(6) 135.7 2_766
C4 H4 Cl22 0.95 2.92 3.581(5) 128.0 2_666
C5 H5 O11 0.95 2.52 3.313(6) 141.4 1_554
C5 H5 Cl4 0.95 2.81 3.497(4) 130.2 2_665
C8 H8 Cl4 0.95 2.84 3.542(5) 131.8 1_655
C21 H21 N3 0.95 2.57 3.117(5) 116.7 .
C21 H21 Cl9 0.95 2.84 3.668(5) 146.6 .
C25 H25 Cl1 0.95 2.73 3.186(4) 110.4 .
C25 H25 Cl5 0.95 2.92 3.761(4) 147.6 1_545
C26 H26A Cl3 0.99 2.89 3.784(5) 151.3 2_666
O1 H1A Cl3 0.84 2.24 3.051(3) 163.8 .
C112 H112 Cl1 0.95 2.59 3.378(5) 140.4 .
C126 H126 N5 0.95 2.69 3.446(6) 137.1 .
C151 H151 O1 1.00 2.56 3.258(5) 127.1 .
C151 H151 Cl3 1.00 2.55 3.485(4) 155.0 .
C152 H152 O1 0.95 2.66 3.195(6) 116.5 .
C155 H155 Cl3 0.95 2.68 3.506(5) 146.4 2_666
C157 H157 Cl20 0.95 2.92 3.655(5) 135.6 1_655
C158 H158 Cl3 0.95 2.81 3.539(5) 134.3 .
C159 H159 Cl10 0.95 2.90 3.817(5) 161.4 2_666
C171 H171 Cl2 0.95 2.68 3.166(4) 112.7 .
C175 H175 N13 0.95 2.63 3.154(6) 114.9 .
C175 H175 Cl15 0.95 2.91 3.769(5) 150.3 2_666
O11 H11 Cl4 0.84 2.34 3.108(3) 151.7 1_656
C216 H216 Cl2 0.95 2.55 3.256(5) 131.5 .
C216 H216 Cl17 0.95 2.96 3.488(5) 116.3 2_656
C222 H222 N11 0.95 2.51 3.336(6) 145.9 .
C301 H301 Cl2 1.00 2.51 3.353(5) 141.4 2_666
C302 H302 Cl4 1.00 2.57 3.443(5) 146.2 2_665
C303 H303 Cl4 1.00 2.46 3.382(5) 153.7 .
C304 H304 Cl3 1.00 2.48 3.439(5) 160.4 .
C305 H305 Cl1 1.00 2.46 3.439(5) 165.9 1_455
C306 H306 Cl3 1.00 2.46 3.435(6) 164.4 .
