#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:48:14 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060101.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_7060101
loop_
_publ_author_name
'Martínez-De-León, Carla Gabriela'
'Flores Vallejo, Rosario del Carmen'
'Rodríguez-Álvarez, Aurora'
'Villareal, María Luisa'
'Grévy, Jean-Michel'
_publ_section_title
;
 Synthesis, characterization and cytotoxic activity of cationic
 half-sandwich Ru(ii) complexes stabilized by iminophosphorane N,N,S and
 N,N,Se tridentate ligands
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20676
_journal_page_last               20687
_journal_paper_doi               10.1039/D0NJ04958A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C42 H38 N2 P Ru Se, Cl, C H2 Cl2'
_chemical_formula_sum            'C43 H40 Cl3 N2 P Ru Se'
_chemical_formula_weight         902.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-23
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1571(3)
_cell_length_b                   16.3864(4)
_cell_length_c                   20.0229(5)
_cell_measurement_reflns_used    14511
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      28.7240
_cell_measurement_theta_min      2.9980
_cell_volume                     3978.97(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   84.00   1.0000   20.3750
omega____ theta____ kappa____ phi______ frames
    -       15.2374   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   54.00   1.0000   20.3750
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -99.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   81.00   1.0000   20.3750
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   66.00   1.0000   20.3750
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -26.00   74.00   1.0000   20.3750
omega____ theta____ kappa____ phi______ frames
    -       15.2374    0.0000 -180.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0377282000
_diffrn_orient_matrix_UB_12      0.0209646000
_diffrn_orient_matrix_UB_13      0.0225326000
_diffrn_orient_matrix_UB_21      -0.0179878000
_diffrn_orient_matrix_UB_22      0.0378436000
_diffrn_orient_matrix_UB_23      -0.0141009000
_diffrn_orient_matrix_UB_31      -0.0408164000
_diffrn_orient_matrix_UB_32      0.0026573000
_diffrn_orient_matrix_UB_33      0.0235348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         2.687
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0295
_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)+(0.0226P)²+2.9876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8100
_reflns_number_total             9574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04958a2.cif
_cod_data_source_block           rusephcl
_cod_depositor_comments
'Adding full bibliography for 7060099--7060101.cif.'
_cod_original_cell_volume        3978.96(17)
_cod_database_code               7060101
_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_max   0.797
_shelx_estimated_absorpt_t_min   0.570
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C35(H35), C36(H36), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.61090(2) 0.65682(2) 0.71874(2) 0.01171(5) Uani 1 1 d . . . . .
Se1 Se 0.49769(2) 0.68879(2) 0.81356(2) 0.01409(5) Uani 1 1 d . . . . .
P1 P 0.51225(4) 0.78684(3) 0.61910(3) 0.01204(10) Uani 1 1 d . . . . .
N1 N 0.57107(13) 0.78044(10) 0.69435(8) 0.0122(3) Uani 1 1 d . . . . .
N2 N 0.47362(14) 0.63452(10) 0.65312(8) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.43717(17) 0.69517(12) 0.60853(10) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.34963(17) 0.66969(12) 0.56595(10) 0.0153(4) Uani 1 1 d . . . . .
H2 H 0.3123 0.6999 0.5322 0.018 Uiso 1 1 calc R . . . .
C3 C 0.32837(17) 0.58825(13) 0.58420(10) 0.0154(4) Uani 1 1 d . . . . .
C4 C 0.24968(18) 0.52943(13) 0.56138(11) 0.0200(5) Uani 1 1 d . . . . .
H4 H 0.1968 0.5418 0.5271 0.024 Uiso 1 1 calc R . . . .
C5 C 0.25248(19) 0.45355(14) 0.59074(12) 0.0242(5) Uani 1 1 d . . . . .
H5 H 0.2023 0.4139 0.5753 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3307(2) 0.43529(14) 0.64396(12) 0.0241(5) Uani 1 1 d . . . . .
H6 H 0.3300 0.3837 0.6632 0.029 Uiso 1 1 calc R . . . .
C7 C 0.40795(18) 0.49103(13) 0.66850(11) 0.0195(4) Uani 1 1 d . . . . .
H7 H 0.4586 0.4781 0.7039 0.023 Uiso 1 1 calc R . . . .
C8 C 0.40721(17) 0.56830(12) 0.63799(10) 0.0149(4) Uani 1 1 d . . . . .
C9 C 0.55150(16) 0.83507(12) 0.74646(10) 0.0138(4) Uani 1 1 d . . . . .
C10 C 0.51935(17) 0.80472(12) 0.80742(10) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.50379(18) 0.85483(14) 0.86177(11) 0.0206(5) Uani 1 1 d . . . . .
H11 H 0.4831 0.8327 0.9018 0.025 Uiso 1 1 calc R . . . .
C12 C 0.51947(18) 0.93854(14) 0.85585(12) 0.0229(5) Uani 1 1 d . . . . .
H12 H 0.5090 0.9731 0.8917 0.027 Uiso 1 1 calc R . . . .
C13 C 0.55085(17) 0.96956(13) 0.79590(11) 0.0204(5) Uani 1 1 d . . . . .
H13 H 0.5608 1.0255 0.7917 0.025 Uiso 1 1 calc R . . . .
C14 C 0.56785(17) 0.91924(12) 0.74184(11) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.5902 0.9416 0.7023 0.020 Uiso 1 1 calc R . . . .
C15 C 0.34247(17) 0.68188(13) 0.78459(10) 0.0158(4) Uani 1 1 d . . . . .
C16 C 0.27753(18) 0.75000(13) 0.77094(10) 0.0184(4) Uani 1 1 d . . . . .
H16 H 0.3079 0.8020 0.7748 0.022 Uiso 1 1 calc R . . . .
C17 C 0.16611(18) 0.73994(14) 0.75134(11) 0.0211(5) Uani 1 1 d . . . . .
H17 H 0.1218 0.7853 0.7418 0.025 Uiso 1 1 calc R . . . .
C18 C 0.12148(19) 0.66212(15) 0.74605(12) 0.0254(5) Uani 1 1 d . . . . .
H18 H 0.0472 0.6554 0.7326 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1871(2) 0.59439(15) 0.76070(12) 0.0284(5) Uani 1 1 d . . . . .
H19 H 0.1566 0.5424 0.7574 0.034 Uiso 1 1 calc R . . . .
C20 C 0.29778(19) 0.60395(14) 0.78026(11) 0.0227(5) Uani 1 1 d . . . . .
H20 H 0.3418 0.5586 0.7904 0.027 Uiso 1 1 calc R . . . .
C21 C 0.41757(17) 0.87001(12) 0.60490(10) 0.0143(4) Uani 1 1 d . . . . .
C22 C 0.31108(18) 0.86054(13) 0.62585(11) 0.0178(4) Uani 1 1 d . . . . .
H22 H 0.2916 0.8125 0.6467 0.021 Uiso 1 1 calc R . . . .
C23 C 0.23440(19) 0.92265(13) 0.61560(11) 0.0226(5) Uani 1 1 d . . . . .
H23 H 0.1635 0.9163 0.6295 0.027 Uiso 1 1 calc R . . . .
C24 C 0.26384(19) 0.99416(14) 0.58459(11) 0.0243(5) Uani 1 1 d . . . . .
H24 H 0.2120 1.0354 0.5768 0.029 Uiso 1 1 calc R . . . .
C25 C 0.3697(2) 1.00466(14) 0.56506(11) 0.0240(5) Uani 1 1 d . . . . .
H25 H 0.3891 1.0535 0.5453 0.029 Uiso 1 1 calc R . . . .
C26 C 0.44746(18) 0.94294(13) 0.57475(11) 0.0190(4) Uani 1 1 d . . . . .
H26 H 0.5185 0.9500 0.5614 0.023 Uiso 1 1 calc R . . . .
C27 C 0.61564(17) 0.79246(12) 0.55917(10) 0.0141(4) Uani 1 1 d . . . . .
C28 C 0.59756(19) 0.75608(13) 0.49644(10) 0.0188(4) Uani 1 1 d . . . . .
H28 H 0.5320 0.7284 0.4854 0.023 Uiso 1 1 calc R . . . .
C29 C 0.67766(19) 0.76128(13) 0.45057(11) 0.0220(5) Uani 1 1 d . . . . .
H29 H 0.6651 0.7380 0.4083 0.026 Uiso 1 1 calc R . . . .
C30 C 0.77586(19) 0.80087(13) 0.46746(11) 0.0210(5) Uani 1 1 d . . . . .
H30 H 0.8295 0.8037 0.4367 0.025 Uiso 1 1 calc R . . . .
C31 C 0.79506(18) 0.83640(13) 0.53000(11) 0.0201(5) Uani 1 1 d . . . . .
H31 H 0.8616 0.8628 0.5411 0.024 Uiso 1 1 calc R . . . .
C32 C 0.71499(18) 0.83261(13) 0.57597(11) 0.0171(4) Uani 1 1 d . . . . .
H32 H 0.7275 0.8567 0.6178 0.021 Uiso 1 1 calc R . . . .
C33 C 0.6785(2) 0.52907(16) 0.59574(12) 0.0333(6) Uani 1 1 d . . . . .
H33A H 0.6762 0.5687 0.5604 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.6073 0.5042 0.5974 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.7322 0.4880 0.5875 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.70970(18) 0.57037(14) 0.66153(11) 0.0218(5) Uani 1 1 d . . . . .
C35 C 0.76045(17) 0.64744(14) 0.66398(11) 0.0205(5) Uani 1 1 d . . . . .
H35 H 0.7773 0.6727 0.6244 0.025 Uiso 1 1 calc R . . . .
C36 C 0.78659(17) 0.68766(13) 0.72632(11) 0.0198(5) Uani 1 1 d . . . . .
H36 H 0.8196 0.7389 0.7266 0.024 Uiso 1 1 calc R . . . .
C37 C 0.76314(17) 0.65090(13) 0.78753(11) 0.0182(4) Uani 1 1 d . . . . .
C38 C 0.70893(17) 0.57340(13) 0.78357(11) 0.0196(5) Uani 1 1 d . . . . .
H38 H 0.6895 0.5488 0.8229 0.024 Uiso 1 1 calc R . . . .
C39 C 0.68390(18) 0.53307(13) 0.72266(11) 0.0202(5) Uani 1 1 d . . . . .
H39 H 0.6505 0.4820 0.7222 0.024 Uiso 1 1 calc R . . . .
C40 C 0.7914(2) 0.68951(15) 0.85546(12) 0.0268(5) Uani 1 1 d . . . . .
H40 H 0.7256 0.6861 0.8809 0.032 Uiso 1 1 calc R . . . .
C41 C 0.8245(2) 0.77915(16) 0.85260(13) 0.0358(6) Uani 1 1 d . . . . .
H41A H 0.7679 0.8093 0.8275 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.8926 0.7839 0.8313 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.8339 0.8007 0.8972 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.8824(2) 0.63842(18) 0.89286(14) 0.0434(7) Uani 1 1 d . . . . .
H42A H 0.9485 0.6413 0.8694 0.065 Uiso 1 1 calc GR . . . .
H42B H 0.8588 0.5826 0.8951 0.065 Uiso 1 1 calc GR . . . .
H42C H 0.8966 0.6594 0.9374 0.065 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.54973(5) 0.38302(5) 0.81748(4) 0.0488(2) Uani 1 1 d . . . . .
Cl2 Cl 1.02557(5) 0.35699(4) 0.44650(3) 0.03205(14) Uani 1 1 d . . . . .
Cl3 Cl 0.91264(5) 0.21503(4) 0.49734(3) 0.03035(13) Uani 1 1 d . . . . .
C43 C 0.9396(2) 0.27147(16) 0.42498(11) 0.0283(5) Uani 1 1 d . . . . .
H43A H 0.8707 0.2902 0.4029 0.034 Uiso 1 1 calc R . . . .
H43B H 0.9757 0.2366 0.3940 0.034 Uiso 1 1 calc R . . . .
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'
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'
Se Se -0.0929 2.2259 '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
N1 Ru1 Se1 81.09(4) . . ?
N1 Ru1 C34 127.52(7) . . ?
N1 Ru1 C35 97.76(7) . . ?
N1 Ru1 C36 90.08(7) . . ?
N1 Ru1 C37 110.37(7) . . ?
N1 Ru1 C38 146.91(8) . . ?
N1 Ru1 C39 164.41(7) . . ?
N2 Ru1 Se1 93.26(5) . . ?
N2 Ru1 N1 82.13(6) . . ?
N2 Ru1 C34 90.07(8) . . ?
N2 Ru1 C35 109.15(8) . . ?
N2 Ru1 C36 144.97(7) . . ?
N2 Ru1 C37 167.30(7) . . ?
N2 Ru1 C38 130.23(8) . . ?
N2 Ru1 C39 99.40(8) . . ?
C34 Ru1 Se1 151.36(6) . . ?
C34 Ru1 C37 80.55(8) . . ?
C35 Ru1 Se1 157.26(6) . . ?
C35 Ru1 C34 37.06(8) . . ?
C35 Ru1 C37 67.95(8) . . ?
C35 Ru1 C39 66.99(8) . . ?
C36 Ru1 Se1 119.31(6) . . ?
C36 Ru1 C34 67.89(8) . . ?
C36 Ru1 C35 38.01(9) . . ?
C36 Ru1 C37 37.26(8) . . ?
C36 Ru1 C39 79.76(8) . . ?
C37 Ru1 Se1 91.00(6) . . ?
C38 Ru1 Se1 89.21(6) . . ?
C38 Ru1 C34 67.38(8) . . ?
C38 Ru1 C35 79.40(8) . . ?
C38 Ru1 C36 67.28(8) . . ?
C38 Ru1 C37 37.82(8) . . ?
C38 Ru1 C39 37.20(8) . . ?
C39 Ru1 Se1 114.18(6) . . ?
C39 Ru1 C34 37.39(8) . . ?
C39 Ru1 C37 67.97(8) . . ?
C10 Se1 Ru1 94.24(6) . . ?
C10 Se1 C15 99.98(9) . . ?
C15 Se1 Ru1 109.86(6) . . ?
N1 P1 C1 104.29(9) . . ?
N1 P1 C21 115.57(9) . . ?
N1 P1 C27 109.81(9) . . ?
C1 P1 C21 107.90(10) . . ?
C1 P1 C27 110.09(10) . . ?
C21 P1 C27 109.01(9) . . ?
P1 N1 Ru1 110.60(9) . . ?
C9 N1 Ru1 118.82(13) . . ?
C9 N1 P1 124.05(14) . . ?
C1 N2 Ru1 119.07(13) . . ?
C8 N2 Ru1 135.26(14) . . ?
C8 N2 C1 105.52(17) . . ?
N2 C1 P1 113.19(15) . . ?
C2 C1 P1 134.59(16) . . ?
C2 C1 N2 112.23(18) . . ?
C1 C2 H2 127.1 . . ?
C1 C2 C3 105.84(18) . . ?
C3 C2 H2 127.1 . . ?
C2 C3 C8 106.63(18) . . ?
C4 C3 C2 133.9(2) . . ?
C4 C3 C8 119.44(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.3(2) . . ?
C8 C7 H7 121.3 . . ?
N2 C8 C3 109.78(18) . . ?
N2 C8 C7 129.1(2) . . ?
C7 C8 C3 121.16(19) . . ?
C10 C9 N1 119.53(18) . . ?
C14 C9 N1 123.12(18) . . ?
C14 C9 C10 117.27(19) . . ?
C9 C10 Se1 117.05(15) . . ?
C11 C10 Se1 120.52(16) . . ?
C11 C10 C9 122.42(19) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 Se1 122.83(16) . . ?
C16 C15 C20 121.0(2) . . ?
C20 C15 Se1 116.16(16) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C22 C21 P1 117.76(15) . . ?
C22 C21 C26 119.92(19) . . ?
C26 C21 P1 122.31(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C28 C27 P1 120.37(16) . . ?
C28 C27 C32 119.87(19) . . ?
C32 C27 P1 119.76(16) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 Ru1 128.65(16) . . ?
C35 C34 Ru1 70.21(12) . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 C39 118.6(2) . . ?
C39 C34 Ru1 70.80(12) . . ?
C39 C34 C33 120.2(2) . . ?
Ru1 C35 H35 129.4 . . ?
C34 C35 Ru1 72.72(12) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C36 C35 Ru1 70.85(12) . . ?
C36 C35 H35 119.5 . . ?
Ru1 C36 H36 128.8 . . ?
C35 C36 Ru1 71.13(12) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 Ru1 72.94(12) . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 Ru1 69.81(12) . . ?
C36 C37 C38 116.8(2) . . ?
C36 C37 C40 123.6(2) . . ?
C38 C37 Ru1 69.22(12) . . ?
C38 C37 C40 119.6(2) . . ?
C40 C37 Ru1 131.41(15) . . ?
Ru1 C38 H38 128.0 . . ?
C37 C38 Ru1 72.96(12) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 Ru1 72.62(12) . . ?
C39 C38 C37 122.5(2) . . ?
C39 C38 H38 118.7 . . ?
Ru1 C39 H39 130.6 . . ?
C34 C39 Ru1 71.81(12) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 Ru1 70.18(12) . . ?
C38 C39 C34 119.9(2) . . ?
C38 C39 H39 120.0 . . ?
C37 C40 H40 107.5 . . ?
C37 C40 C41 114.3(2) . . ?
C37 C40 C42 108.6(2) . . ?
C41 C40 H40 107.5 . . ?
C41 C40 C42 111.1(2) . . ?
C42 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl2 C43 H43A 109.5 . . ?
Cl2 C43 H43B 109.5 . . ?
Cl3 C43 Cl2 110.63(13) . . ?
Cl3 C43 H43A 109.5 . . ?
Cl3 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
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 Se1 2.4778(3) . ?
Ru1 N1 2.1316(16) . ?
Ru1 N2 2.0826(17) . ?
Ru1 C34 2.226(2) . ?
Ru1 C35 2.193(2) . ?
Ru1 C36 2.190(2) . ?
Ru1 C37 2.230(2) . ?
Ru1 C38 2.181(2) . ?
Ru1 C39 2.213(2) . ?
Se1 C10 1.923(2) . ?
Se1 C15 1.938(2) . ?
P1 N1 1.6253(17) . ?
P1 C1 1.763(2) . ?
P1 C21 1.794(2) . ?
P1 C27 1.800(2) . ?
N1 C9 1.408(3) . ?
N2 C1 1.388(3) . ?
N2 C8 1.374(3) . ?
C1 C2 1.381(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(3) . ?
C3 C4 1.411(3) . ?
C3 C8 1.429(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(3) . ?
C21 C26 1.398(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(3) . ?
C27 C32 1.396(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.506(3) . ?
C34 C35 1.405(3) . ?
C34 C39 1.423(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.428(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.412(3) . ?
C37 C38 1.430(3) . ?
C37 C40 1.517(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9800 . ?
C40 C41 1.525(4) . ?
C40 C42 1.539(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl2 C43 1.783(3) . ?
Cl3 C43 1.769(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C9 C10 -22.9(2) . . . . ?
Ru1 N1 C9 C14 153.85(16) . . . . ?
Ru1 N2 C1 P1 -3.63(19) . . . . ?
Ru1 N2 C1 C2 176.55(13) . . . . ?
Ru1 N2 C8 C3 -175.96(14) . . . . ?
Ru1 N2 C8 C7 5.5(3) . . . . ?
Ru1 C34 C35 C36 53.97(18) . . . . ?
Ru1 C34 C39 C38 -53.08(18) . . . . ?
Ru1 C35 C36 C37 55.41(18) . . . . ?
Ru1 C36 C37 C38 52.47(17) . . . . ?
Ru1 C36 C37 C40 -127.0(2) . . . . ?
Ru1 C37 C38 C39 55.52(19) . . . . ?
Ru1 C37 C40 C41 -79.2(3) . . . . ?
Ru1 C37 C40 C42 156.10(19) . . . . ?
Ru1 C38 C39 C34 53.84(18) . . . . ?
Se1 C10 C11 C12 -179.67(16) . . . . ?
Se1 C15 C16 C17 -179.01(15) . . . . ?
Se1 C15 C20 C19 179.21(17) . . . . ?
P1 N1 C9 C10 126.04(18) . . . . ?
P1 N1 C9 C14 -57.2(3) . . . . ?
P1 C1 C2 C3 -179.63(17) . . . . ?
P1 C21 C22 C23 -179.47(17) . . . . ?
P1 C21 C26 C25 179.73(17) . . . . ?
P1 C27 C28 C29 179.61(16) . . . . ?
P1 C27 C32 C31 179.49(16) . . . . ?
N1 P1 C1 N2 -19.49(16) . . . . ?
N1 P1 C1 C2 160.3(2) . . . . ?
N1 P1 C21 C22 -80.63(18) . . . . ?
N1 P1 C21 C26 98.58(19) . . . . ?
N1 P1 C27 C28 145.36(16) . . . . ?
N1 P1 C27 C32 -33.84(19) . . . . ?
N1 C9 C10 Se1 -2.8(2) . . . . ?
N1 C9 C10 C11 176.91(19) . . . . ?
N1 C9 C14 C13 -177.67(19) . . . . ?
N2 C1 C2 C3 0.1(2) . . . . ?
C1 P1 N1 Ru1 32.88(11) . . . . ?
C1 P1 N1 C9 -118.22(16) . . . . ?
C1 P1 C21 C22 35.61(19) . . . . ?
C1 P1 C21 C26 -145.18(18) . . . . ?
C1 P1 C27 C28 31.1(2) . . . . ?
C1 P1 C27 C32 -148.11(16) . . . . ?
C1 N2 C8 C3 -0.6(2) . . . . ?
C1 N2 C8 C7 -179.2(2) . . . . ?
C1 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C3 C8 -0.5(2) . . . . ?
C2 C3 C4 C5 179.7(2) . . . . ?
C2 C3 C8 N2 0.7(2) . . . . ?
C2 C3 C8 C7 179.38(19) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C3 C8 N2 -178.51(17) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 N2 179.1(2) . . . . ?
C6 C7 C8 C3 0.7(3) . . . . ?
C8 N2 C1 P1 -179.87(13) . . . . ?
C8 N2 C1 C2 0.3(2) . . . . ?
C8 C3 C4 C5 -1.4(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C14 C9 C10 Se1 -179.71(15) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 C15 C16 C17 -1.2(3) . . . . ?
C21 P1 N1 Ru1 151.14(9) . . . . ?
C21 P1 N1 C9 0.04(19) . . . . ?
C21 P1 C1 N2 -142.88(14) . . . . ?
C21 P1 C1 C2 36.9(2) . . . . ?
C21 P1 C27 C28 -87.09(18) . . . . ?
C21 P1 C27 C32 93.71(18) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
C27 P1 N1 Ru1 -85.06(10) . . . . ?
C27 P1 N1 C9 123.84(16) . . . . ?
C27 P1 C1 N2 98.26(15) . . . . ?
C27 P1 C1 C2 -82.0(2) . . . . ?
C27 P1 C21 C22 155.15(16) . . . . ?
C27 P1 C21 C26 -25.6(2) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C27 C32 C31 0.3(3) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C27 0.5(3) . . . . ?
C32 C27 C28 C29 -1.2(3) . . . . ?
C33 C34 C35 Ru1 123.9(2) . . . . ?
C33 C34 C35 C36 177.9(2) . . . . ?
C33 C34 C39 Ru1 -124.2(2) . . . . ?
C33 C34 C39 C38 -177.3(2) . . . . ?
C34 C35 C36 Ru1 -54.83(18) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C34 C39 Ru1 53.25(17) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
C35 C36 C37 Ru1 -54.57(18) . . . . ?
C35 C36 C37 C38 -2.1(3) . . . . ?
C35 C36 C37 C40 178.4(2) . . . . ?
C36 C37 C38 Ru1 -52.76(17) . . . . ?
C36 C37 C38 C39 2.8(3) . . . . ?
C36 C37 C40 C41 12.6(3) . . . . ?
C36 C37 C40 C42 -112.0(2) . . . . ?
C37 C38 C39 Ru1 -55.68(18) . . . . ?
C37 C38 C39 C34 -1.8(3) . . . . ?
C38 C37 C40 C41 -166.8(2) . . . . ?
C38 C37 C40 C42 68.5(3) . . . . ?
C39 C34 C35 Ru1 -53.53(17) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
C40 C37 C38 Ru1 126.73(19) . . . . ?
C40 C37 C38 C39 -177.75(19) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 28.1 0.0 ?
2 0.000 0.000 0.500 83.5 21.9 ?
3 0.500 0.500 0.000 83.5 21.9 ?
4 0.500 0.500 0.500 28.1 0.0 ?
