# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rusph
_database_code_depnum_ccdc_archive 'CCDC 2034748'
loop_
_audit_author_name
_audit_author_address
'Rodriguez-Alvarez A.'
;universidad autonoma del estado de morelos
Mexico
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rusph               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Low angle reflections are probably missing due to the beamstop
;
_audit_creation_date             2020-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
aurorara@uaem.mx


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 N2 P Ru S, F6 P'
_chemical_formula_sum            'C42 H38 F6 N2 P2 Ru S'
_chemical_formula_weight         879.81
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3583(4)
_cell_length_b                   11.4739(4)
_cell_length_c                   17.6428(6)
_cell_angle_alpha                102.881(3)
_cell_angle_beta                 93.052(3)
_cell_angle_gamma                111.451(4)
_cell_volume                     1881.39(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      28.6970
_cell_measurement_theta_min      2.9500
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62936
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.166
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -19.00 8.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - -16.1749 57.0000 -90.0000 27 #__ type_ start__ end____ width___ exp.time_ 2 omega 6.00 79.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -180.0000 73 #__ type_ start__ end____ width___ exp.time_ 3 omega -52.00 -9.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 -77.0000 60.0000 43 #__ type_ start__ end____ width___ exp.time_ 4 omega 19.00 87.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 -156.0000 77.0000 68 #__ type_ start__ end____ width___ exp.time_ 5 omega -66.00 1.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - -16.1749 -57.0000 -120.0000 67 #__ type_ start__ end____ width___ exp.time_ 6 omega -5.00 82.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 90.0000 87 #__ type_ start__ end____ width___ exp.time_ 7 omega -83.00 -55.00 1.0000 12.1200 omega____ theta____ kappa____ phi______ frames - -16.1749 -57.0000 120.0000 28'
_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      0.0503623000
_diffrn_orient_matrix_UB_12      0.0635952000
_diffrn_orient_matrix_UB_13      0.0042808000
_diffrn_orient_matrix_UB_21      0.0009977000
_diffrn_orient_matrix_UB_22      -0.0143613000
_diffrn_orient_matrix_UB_23      -0.0411527000
_diffrn_orient_matrix_UB_31      -0.0547509000
_diffrn_orient_matrix_UB_32      0.0219745000
_diffrn_orient_matrix_UB_33      -0.0052295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7395
_reflns_number_total             8671
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.029
_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)+(0.0194P)²+0.8588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), 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.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.35712(2) 0.24145(2) 0.82210(2) 0.00990(6) Uani 1 1 d . . . . .
S1 S 0.12807(6) 0.09183(6) 0.76320(3) 0.01391(13) Uani 1 1 d . . . . .
P1 P 0.42514(6) 0.38386(6) 0.69098(3) 0.01031(12) Uani 1 1 d . . . . .
N1 N 0.30817(19) 0.34990(19) 0.74959(10) 0.0112(4) Uani 1 1 d . . . . .
N2 N 0.44188(19) 0.17796(18) 0.72443(10) 0.0111(4) Uani 1 1 d . . . . .
C1 C 0.4686(2) 0.2466(2) 0.66734(13) 0.0115(5) Uani 1 1 d . . . . .
C2 C 0.5222(2) 0.1901(2) 0.60643(13) 0.0128(5) Uani 1 1 d . . . . .
H2 H 0.548089 0.219182 0.562206 0.015 Uiso 1 1 calc R . . . .
C3 C 0.5298(2) 0.0790(2) 0.62491(13) 0.0119(5) Uani 1 1 d . . . . .
C4 C 0.5791(2) -0.0163(2) 0.58901(14) 0.0153(5) Uani 1 1 d . . . . .
H4 H 0.612249 -0.015442 0.541101 0.018 Uiso 1 1 calc R . . . .
C5 C 0.5774(2) -0.1102(2) 0.62574(14) 0.0182(5) Uani 1 1 d . . . . .
H5 H 0.609632 -0.173336 0.602314 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5275(3) -0.1127(2) 0.69845(14) 0.0187(5) Uani 1 1 d . . . . .
H6 H 0.528304 -0.177231 0.722171 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4780(2) -0.0226(2) 0.73500(13) 0.0164(5) Uani 1 1 d . . . . .
H7 H 0.443944 -0.025939 0.782529 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4800(2) 0.0749(2) 0.69871(13) 0.0120(5) Uani 1 1 d . . . . .
C9 C 0.1647(2) 0.3196(2) 0.72608(12) 0.0124(5) Uani 1 1 d . . . . .
C10 C 0.1180(2) 0.4083(2) 0.70421(13) 0.0170(5) Uani 1 1 d . . . . .
H10 H 0.182190 0.488773 0.702141 0.020 Uiso 1 1 calc R . . . .
C11 C -0.0250(3) 0.3764(3) 0.68545(15) 0.0237(6) Uani 1 1 d . . . . .
H11 H -0.055716 0.435486 0.670018 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1224(3) 0.2578(3) 0.68945(16) 0.0274(6) Uani 1 1 d . . . . .
H12 H -0.217763 0.237898 0.676981 0.033 Uiso 1 1 calc R . . . .
C13 C -0.0778(2) 0.1689(3) 0.71200(14) 0.0212(6) Uani 1 1 d . . . . .
H13 H -0.142722 0.089652 0.715519 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0656(2) 0.1997(2) 0.72937(13) 0.0149(5) Uani 1 1 d . . . . .
C15 C 0.1277(2) -0.0210(2) 0.67431(13) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.1388(3) -0.1345(2) 0.68262(15) 0.0202(6) Uani 1 1 d . . . . .
H16 H 0.142627 -0.150654 0.731873 0.024 Uiso 1 1 calc R . . . .
C17 C 0.1441(3) -0.2235(3) 0.61646(15) 0.0245(6) Uani 1 1 d . . . . .
H17 H 0.152748 -0.299398 0.621506 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1365(3) -0.2003(3) 0.54323(15) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.140677 -0.260212 0.499210 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1228(2) -0.0877(3) 0.53516(14) 0.0213(6) Uani 1 1 d . . . . .
H19 H 0.116860 -0.072907 0.485616 0.026 Uiso 1 1 calc R . . . .
C20 C 0.1179(2) 0.0025(2) 0.60018(14) 0.0172(5) Uani 1 1 d . . . . .
H20 H 0.108174 0.077783 0.594790 0.021 Uiso 1 1 calc R . . . .
C21 C 0.3660(2) 0.4129(2) 0.60187(13) 0.0120(5) Uani 1 1 d . . . . .
C22 C 0.2880(2) 0.3084(2) 0.53842(13) 0.0148(5) Uani 1 1 d . . . . .
H22 H 0.273484 0.224337 0.540603 0.018 Uiso 1 1 calc R . . . .
C23 C 0.2315(3) 0.3294(3) 0.47170(14) 0.0200(6) Uani 1 1 d . . . . .
H23 H 0.179336 0.259607 0.429367 0.024 Uiso 1 1 calc R . . . .
C24 C 0.2535(3) 0.4546(3) 0.46875(15) 0.0239(6) Uani 1 1 d . . . . .
H24 H 0.214437 0.468507 0.424617 0.029 Uiso 1 1 calc R . . . .
C25 C 0.3332(3) 0.5595(3) 0.53086(15) 0.0230(6) Uani 1 1 d . . . . .
H25 H 0.348762 0.643518 0.528109 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3899(2) 0.5385(2) 0.59740(14) 0.0182(5) Uani 1 1 d . . . . .
H26 H 0.444045 0.608667 0.639044 0.022 Uiso 1 1 calc R . . . .
C27 C 0.5753(2) 0.5245(2) 0.74352(13) 0.0122(5) Uani 1 1 d . . . . .
C28 C 0.5568(2) 0.6293(2) 0.79189(13) 0.0156(5) Uani 1 1 d . . . . .
H28 H 0.466842 0.626330 0.797131 0.019 Uiso 1 1 calc R . . . .
C29 C 0.6731(3) 0.7385(2) 0.83235(14) 0.0224(6) Uani 1 1 d . . . . .
H29 H 0.660868 0.808529 0.864750 0.027 Uiso 1 1 calc R . . . .
C30 C 0.8075(3) 0.7430(3) 0.82435(14) 0.0246(6) Uani 1 1 d . . . . .
H30 H 0.885092 0.816801 0.850573 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8262(3) 0.6380(3) 0.77746(15) 0.0237(6) Uani 1 1 d . . . . .
H31 H 0.916331 0.640581 0.773293 0.028 Uiso 1 1 calc R . . . .
C32 C 0.7105(2) 0.5285(2) 0.73656(13) 0.0166(5) Uani 1 1 d . . . . .
H32 H 0.723148 0.458222 0.704734 0.020 Uiso 1 1 calc R . . . .
C33 C 0.7007(2) 0.3033(3) 0.87628(14) 0.0213(6) Uani 1 1 d . . . . .
H33A H 0.687664 0.222282 0.840305 0.032 Uiso 1 1 calc GR . . . .
H33B H 0.764157 0.317802 0.922300 0.032 Uiso 1 1 calc GR . . . .
H33C H 0.739020 0.372442 0.851447 0.032 Uiso 1 1 calc GR . . . .
C34 C 0.5618(2) 0.2993(2) 0.89948(13) 0.0158(5) Uani 1 1 d . . . . .
C35 C 0.5246(2) 0.4064(2) 0.90514(12) 0.0141(5) Uani 1 1 d . . . . .
H35 H 0.588120 0.481960 0.896196 0.017 Uiso 1 1 calc R . . . .
C36 C 0.3910(2) 0.4016(2) 0.92436(12) 0.0133(5) Uani 1 1 d . . . . .
H36 H 0.367953 0.473086 0.925637 0.016 Uiso 1 1 calc R . . . .
C37 C 0.2930(2) 0.2913(2) 0.94145(12) 0.0136(5) Uani 1 1 d . . . . .
C38 C 0.3310(2) 0.1812(2) 0.93267(12) 0.0145(5) Uani 1 1 d . . . . .
H38 H 0.266921 0.104759 0.940381 0.017 Uiso 1 1 calc R . . . .
C39 C 0.4620(2) 0.1851(2) 0.91276(13) 0.0149(5) Uani 1 1 d . . . . .
H39 H 0.483396 0.112115 0.908261 0.018 Uiso 1 1 calc R . . . .
C40 C 0.1577(2) 0.2912(2) 0.97161(14) 0.0180(5) Uani 1 1 d . . . . .
H40 H 0.183314 0.330420 1.028410 0.022 Uiso 1 1 calc R . . . .
C41 C 0.0963(3) 0.3759(3) 0.93944(16) 0.0270(6) Uani 1 1 d . . . . .
H41A H 0.166111 0.462460 0.949843 0.040 Uiso 1 1 calc GR . . . .
H41B H 0.016818 0.377833 0.964508 0.040 Uiso 1 1 calc GR . . . .
H41C H 0.067375 0.340804 0.883739 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.0455(3) 0.1560(3) 0.96198(17) 0.0313(7) Uani 1 1 d . . . . .
H42A H 0.016769 0.112389 0.907076 0.047 Uiso 1 1 calc GR . . . .
H42B H -0.033872 0.163273 0.985191 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.083027 0.107241 0.987631 0.047 Uiso 1 1 calc GR . . . .
P2 P 0.26568(7) 0.77152(7) 0.89496(4) 0.01930(15) Uani 1 1 d . . . . .
F1 F 0.20202(18) 0.87138(15) 0.87418(9) 0.0334(4) Uani 1 1 d . . . . .
F2 F 0.27958(17) 0.83688(17) 0.98634(9) 0.0357(4) Uani 1 1 d . . . . .
F3 F 0.11119(16) 0.67242(17) 0.89625(10) 0.0400(4) Uani 1 1 d . . . . .
F4 F 0.32964(16) 0.67211(16) 0.91512(9) 0.0317(4) Uani 1 1 d . . . . .
F5 F 0.25356(19) 0.70816(16) 0.80270(9) 0.0380(4) Uani 1 1 d . . . . .
F6 F 0.42132(17) 0.87119(16) 0.89416(10) 0.0359(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.3705(6) . ?
Ru1 N1 2.1319(18) . ?
Ru1 N2 2.0834(18) . ?
Ru1 C34 2.249(2) . ?
Ru1 C35 2.197(2) . ?
Ru1 C36 2.177(2) . ?
Ru1 C37 2.256(2) . ?
Ru1 C38 2.208(2) . ?
Ru1 C39 2.224(2) . ?
S1 C14 1.783(3) . ?
S1 C15 1.796(2) . ?
P1 N1 1.6299(19) . ?
P1 C1 1.761(2) . ?
P1 C21 1.800(2) . ?
P1 C27 1.796(2) . ?
N1 C9 1.412(3) . ?
N2 C1 1.391(3) . ?
N2 C8 1.372(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.412(3) . ?
C3 C4 1.411(3) . ?
C3 C8 1.430(3) . ?
C4 C5 1.371(3) . ?
C5 C6 1.410(3) . ?
C6 C7 1.369(3) . ?
C7 C8 1.401(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.386(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.395(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.388(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.380(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.383(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.392(3) . ?
C27 C28 1.393(3) . ?
C27 C32 1.397(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.390(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.392(3) . ?
C33 C34 1.505(3) . ?
C34 C35 1.401(3) . ?
C34 C39 1.419(3) . ?
C35 C36 1.427(3) . ?
C36 C37 1.410(3) . ?
C37 C38 1.434(3) . ?
C37 C40 1.525(3) . ?
C38 C39 1.408(3) . ?
C40 C41 1.528(4) . ?
C40 C42 1.526(4) . ?
P2 F1 1.6113(16) . ?
P2 F2 1.5936(16) . ?
P2 F3 1.5934(17) . ?
P2 F4 1.6047(16) . ?
P2 F5 1.6055(16) . ?
P2 F6 1.6026(17) . ?

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 S1 81.27(5) . . ?
N1 Ru1 C34 126.40(8) . . ?
N1 Ru1 C35 96.69(8) . . ?
N1 Ru1 C36 89.03(8) . . ?
N1 Ru1 C37 110.02(8) . . ?
N1 Ru1 C38 146.53(8) . . ?
N1 Ru1 C39 162.70(8) . . ?
N2 Ru1 S1 91.39(5) . . ?
N2 Ru1 N1 82.21(7) . . ?
N2 Ru1 C34 90.20(8) . . ?
N2 Ru1 C35 108.74(8) . . ?
N2 Ru1 C36 144.45(8) . . ?
N2 Ru1 C37 167.33(8) . . ?
N2 Ru1 C38 130.88(8) . . ?
N2 Ru1 C39 99.92(8) . . ?
C34 Ru1 S1 152.20(7) . . ?
C34 Ru1 C37 79.91(8) . . ?
C35 Ru1 S1 159.38(6) . . ?
C35 Ru1 C34 36.71(9) . . ?
C35 Ru1 C37 67.54(8) . . ?
C35 Ru1 C38 78.72(9) . . ?
C35 Ru1 C39 66.27(9) . . ?
C36 Ru1 S1 121.33(6) . . ?
C36 Ru1 C34 67.65(9) . . ?
C36 Ru1 C35 38.07(8) . . ?
C36 Ru1 C37 37.02(8) . . ?
C36 Ru1 C38 66.81(9) . . ?
C36 Ru1 C39 79.27(9) . . ?
C37 Ru1 S1 93.72(6) . . ?
C38 Ru1 S1 91.64(6) . . ?
C38 Ru1 C34 66.85(8) . . ?
C38 Ru1 C37 37.44(8) . . ?
C38 Ru1 C39 37.03(8) . . ?
C39 Ru1 S1 115.68(7) . . ?
C39 Ru1 C34 36.98(9) . . ?
C39 Ru1 C37 67.42(8) . . ?
C14 S1 Ru1 98.79(8) . . ?
C14 S1 C15 103.77(11) . . ?
C15 S1 Ru1 112.61(8) . . ?
N1 P1 C1 104.56(10) . . ?
N1 P1 C21 114.88(10) . . ?
N1 P1 C27 108.64(10) . . ?
C1 P1 C21 109.33(11) . . ?
C1 P1 C27 110.53(11) . . ?
C27 P1 C21 108.84(11) . . ?
P1 N1 Ru1 109.62(9) . . ?
C9 N1 Ru1 117.01(15) . . ?
C9 N1 P1 122.62(15) . . ?
C1 N2 Ru1 119.73(15) . . ?
C8 N2 Ru1 134.53(15) . . ?
C8 N2 C1 105.73(18) . . ?
N2 C1 P1 111.95(16) . . ?
C2 C1 P1 136.00(18) . . ?
C2 C1 N2 112.0(2) . . ?
C1 C2 C3 105.9(2) . . ?
C2 C3 C8 106.7(2) . . ?
C4 C3 C2 134.3(2) . . ?
C4 C3 C8 118.9(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 121.1(2) . . ?
C7 C6 C5 121.7(2) . . ?
C6 C7 C8 118.1(2) . . ?
N2 C8 C3 109.6(2) . . ?
N2 C8 C7 129.3(2) . . ?
C7 C8 C3 121.1(2) . . ?
C10 C9 N1 122.0(2) . . ?
C10 C9 C14 118.8(2) . . ?
C14 C9 N1 119.1(2) . . ?
C9 C10 C11 119.9(2) . . ?
C12 C11 C10 120.9(3) . . ?
C13 C12 C11 120.0(2) . . ?
C12 C13 C14 119.2(2) . . ?
C9 C14 S1 117.80(17) . . ?
C13 C14 S1 120.9(2) . . ?
C13 C14 C9 121.2(2) . . ?
C16 C15 S1 116.34(18) . . ?
C16 C15 C20 120.8(2) . . ?
C20 C15 S1 122.8(2) . . ?
C15 C16 C17 119.1(2) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 120.1(2) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 C15 119.0(2) . . ?
C22 C21 P1 119.74(18) . . ?
C26 C21 P1 120.59(18) . . ?
C26 C21 C22 119.5(2) . . ?
C21 C22 C23 120.2(2) . . ?
C24 C23 C22 119.7(2) . . ?
C23 C24 C25 120.7(2) . . ?
C24 C25 C26 119.6(3) . . ?
C21 C26 C25 120.3(2) . . ?
C28 C27 P1 119.86(17) . . ?
C28 C27 C32 120.0(2) . . ?
C32 C27 P1 120.17(19) . . ?
C29 C28 C27 119.9(2) . . ?
C30 C29 C28 120.0(2) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C31 C32 120.1(2) . . ?
C31 C32 C27 119.7(2) . . ?
C33 C34 Ru1 128.93(16) . . ?
C35 C34 Ru1 69.65(13) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 C39 118.0(2) . . ?
C39 C34 Ru1 70.56(13) . . ?
C39 C34 C33 121.0(2) . . ?
C34 C35 Ru1 73.64(14) . . ?
C34 C35 C36 121.2(2) . . ?
C36 C35 Ru1 70.18(13) . . ?
C35 C36 Ru1 71.74(13) . . ?
C37 C36 Ru1 74.56(13) . . ?
C37 C36 C35 121.6(2) . . ?
C36 C37 Ru1 68.41(12) . . ?
C36 C37 C38 116.2(2) . . ?
C36 C37 C40 121.9(2) . . ?
C38 C37 Ru1 69.46(12) . . ?
C38 C37 C40 121.8(2) . . ?
C40 C37 Ru1 135.44(16) . . ?
C37 C38 Ru1 73.09(12) . . ?
C39 C38 Ru1 72.08(13) . . ?
C39 C38 C37 122.1(2) . . ?
C34 C39 Ru1 72.46(13) . . ?
C38 C39 Ru1 70.89(13) . . ?
C38 C39 C34 120.6(2) . . ?
C37 C40 C41 114.0(2) . . ?
C37 C40 C42 114.1(2) . . ?
C42 C40 C41 110.6(2) . . ?
F2 P2 F1 89.94(9) . . ?
F2 P2 F4 90.39(9) . . ?
F2 P2 F5 178.96(11) . . ?
F2 P2 F6 89.60(9) . . ?
F3 P2 F1 89.75(9) . . ?
F3 P2 F2 90.13(9) . . ?
F3 P2 F4 90.49(9) . . ?
F3 P2 F5 90.78(10) . . ?
F3 P2 F6 179.68(10) . . ?
F4 P2 F1 179.60(9) . . ?
F4 P2 F5 90.13(9) . . ?
F5 P2 F1 89.54(9) . . ?
F6 P2 F1 90.43(9) . . ?
F6 P2 F4 89.34(9) . . ?
F6 P2 F5 89.50(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ruseph
_database_code_depnum_ccdc_archive 'CCDC 2034749'
loop_
_audit_author_name
_audit_author_address
'Rodriguez-Alvarez A.'
;universidad autonoma del estado de morelos
Mexico
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H38 N2 P Ru Se, F6 P'
_chemical_formula_sum            'C42 H38 F6 N2 P2 Ru Se'
_chemical_formula_weight         926.71
_chemical_melting_point          ?


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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3258(3)
_cell_length_b                   11.4664(5)
_cell_length_c                   17.7014(7)
_cell_angle_alpha                102.299(3)
_cell_angle_beta                 92.894(3)
_cell_angle_gamma                111.556(4)
_cell_volume                     1885.31(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      3.1480
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66091
_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.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 0.00 25.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 57.0000 60.0000 25 #__ type_ start__ end____ width___ exp.time_ 2 omega -36.00 43.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 -19.0000 -30.0000 79 #__ type_ start__ end____ width___ exp.time_ 3 omega -20.00 30.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 -57.0000 -60.0000 50 #__ type_ start__ end____ width___ exp.time_ 4 omega -54.00 26.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 -19.0000 -120.0000 80 #__ type_ start__ end____ width___ exp.time_ 5 omega 1.00 35.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -90.0000 34 #__ type_ start__ end____ width___ exp.time_ 6 omega -6.00 66.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -180.0000 72 #__ type_ start__ end____ width___ exp.time_ 7 omega -87.00 -40.00 1.0000 34.6900 omega____ theta____ kappa____ phi______ frames - -16.0187 153.0000 -7.0000 47'
_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      0.0079375000
_diffrn_orient_matrix_UB_12      0.0444313000
_diffrn_orient_matrix_UB_13      0.0362687000
_diffrn_orient_matrix_UB_21      -0.0239866000
_diffrn_orient_matrix_UB_22      0.0378489000
_diffrn_orient_matrix_UB_23      -0.0195062000
_diffrn_orient_matrix_UB_31      -0.0702020000
_diffrn_orient_matrix_UB_32      -0.0361959000
_diffrn_orient_matrix_UB_33      0.0045270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7395
_reflns_number_total             8622
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.030
_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)+(0.0259P)²+0.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), 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.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.85994(2) 0.73856(2) 0.32393(2) 0.00961(6) Uani 1 1 d . . . . .
Se1 Se 0.62065(3) 0.57759(3) 0.26711(2) 0.01342(8) Uani 1 1 d . . . . .
P1 P 0.92281(7) 0.88007(6) 0.19184(4) 0.01005(15) Uani 1 1 d . . . . .
N1 N 0.8055(2) 0.8435(2) 0.25020(12) 0.0103(5) Uani 1 1 d . . . . .
N2 N 0.9430(2) 0.6751(2) 0.22544(13) 0.0116(5) Uani 1 1 d . . . . .
C1 C 0.9683(3) 0.7439(2) 0.16879(15) 0.0107(5) Uani 1 1 d . . . . .
C2 C 1.0199(3) 0.6881(3) 0.10685(16) 0.0129(6) Uani 1 1 d . . . . .
H2 H 1.044502 0.718153 0.061476 0.015 Uiso 1 1 calc R . . . .
C3 C 1.0286(3) 0.5760(2) 0.12532(16) 0.0125(6) Uani 1 1 d . . . . .
C4 C 1.0768(3) 0.4813(3) 0.08895(16) 0.0148(6) Uani 1 1 d . . . . .
H4 H 1.109153 0.482507 0.039711 0.018 Uiso 1 1 calc R . . . .
C5 C 1.0766(3) 0.3870(3) 0.12544(17) 0.0176(6) Uani 1 1 d . . . . .
H5 H 1.109193 0.322774 0.101131 0.021 Uiso 1 1 calc R . . . .
C6 C 1.0287(3) 0.3840(3) 0.19850(17) 0.0182(6) Uani 1 1 d . . . . .
H6 H 1.029903 0.317789 0.222568 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9804(3) 0.4750(3) 0.23570(16) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.947145 0.471474 0.284573 0.019 Uiso 1 1 calc R . . . .
C8 C 0.9813(3) 0.5727(2) 0.19989(15) 0.0116(6) Uani 1 1 d . . . . .
C9 C 0.6631(3) 0.8171(3) 0.22742(15) 0.0124(6) Uani 1 1 d . . . . .
C10 C 0.6187(3) 0.9079(3) 0.20633(16) 0.0158(6) Uani 1 1 d . . . . .
H10 H 0.686364 0.990131 0.205305 0.019 Uiso 1 1 calc R . . . .
C11 C 0.4770(3) 0.8798(3) 0.18679(18) 0.0219(7) Uani 1 1 d . . . . .
H11 H 0.448840 0.942284 0.171199 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3762(3) 0.7624(3) 0.18967(19) 0.0252(7) Uani 1 1 d . . . . .
H12 H 0.279323 0.744875 0.176863 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4165(3) 0.6699(3) 0.21128(17) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.347686 0.588702 0.213212 0.025 Uiso 1 1 calc R . . . .
C14 C 0.5590(3) 0.6976(3) 0.23010(16) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.6260(3) 0.4651(3) 0.16967(16) 0.0145(6) Uani 1 1 d . . . . .
C16 C 0.6416(3) 0.3517(3) 0.17495(17) 0.0194(7) Uani 1 1 d . . . . .
H16 H 0.647034 0.331824 0.224138 0.023 Uiso 1 1 calc R . . . .
C17 C 0.6492(3) 0.2682(3) 0.10805(19) 0.0250(7) Uani 1 1 d . . . . .
H17 H 0.660324 0.190700 0.111288 0.030 Uiso 1 1 calc R . . . .
C18 C 0.6407(3) 0.2968(3) 0.03621(18) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.646474 0.239280 -0.009586 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6236(3) 0.4098(3) 0.03120(17) 0.0213(7) Uani 1 1 d . . . . .
H19 H 0.617506 0.429291 -0.018071 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6155(3) 0.4943(3) 0.09820(16) 0.0179(6) Uani 1 1 d . . . . .
H20 H 0.602957 0.571246 0.094978 0.022 Uiso 1 1 calc R . . . .
C21 C 1.0731(3) 1.0217(2) 0.24360(15) 0.0121(6) Uani 1 1 d . . . . .
C22 C 1.2083(3) 1.0267(3) 0.23532(16) 0.0172(6) Uani 1 1 d . . . . .
H22 H 1.221501 0.955785 0.202665 0.021 Uiso 1 1 calc R . . . .
C23 C 1.3242(3) 1.1363(3) 0.27523(18) 0.0239(7) Uani 1 1 d . . . . .
H23 H 1.416729 1.140095 0.270259 0.029 Uiso 1 1 calc R . . . .
C24 C 1.3042(3) 1.2393(3) 0.32198(18) 0.0259(8) Uani 1 1 d . . . . .
H24 H 1.383375 1.314585 0.348293 0.031 Uiso 1 1 calc R . . . .
C25 C 1.1684(3) 1.2342(3) 0.33109(17) 0.0222(7) Uani 1 1 d . . . . .
H25 H 1.155393 1.305004 0.363889 0.027 Uiso 1 1 calc R . . . .
C26 C 1.0534(3) 1.1248(3) 0.29181(16) 0.0164(6) Uani 1 1 d . . . . .
H26 H 0.960851 1.120189 0.297845 0.020 Uiso 1 1 calc R . . . .
C27 C 0.8646(3) 0.9092(3) 0.10279(16) 0.0125(6) Uani 1 1 d . . . . .
C28 C 0.8927(3) 1.0358(3) 0.09677(17) 0.0160(6) Uani 1 1 d . . . . .
H28 H 0.948763 1.107380 0.138450 0.019 Uiso 1 1 calc R . . . .
C29 C 0.8386(3) 1.0565(3) 0.02997(18) 0.0218(7) Uani 1 1 d . . . . .
H29 H 0.858110 1.142335 0.025746 0.026 Uiso 1 1 calc R . . . .
C30 C 0.7564(3) 0.9526(3) -0.03064(17) 0.0216(7) Uani 1 1 d . . . . .
H30 H 0.717620 0.967476 -0.075737 0.026 Uiso 1 1 calc R . . . .
C31 C 0.7300(3) 0.8269(3) -0.02610(17) 0.0206(7) Uani 1 1 d . . . . .
H31 H 0.675033 0.756016 -0.068416 0.025 Uiso 1 1 calc R . . . .
C32 C 0.7843(3) 0.8048(3) 0.04074(16) 0.0155(6) Uani 1 1 d . . . . .
H32 H 0.766622 0.718780 0.044011 0.019 Uiso 1 1 calc R . . . .
C33 C 1.2052(3) 0.8006(3) 0.37520(18) 0.0236(7) Uani 1 1 d . . . . .
H33A H 1.190875 0.718205 0.338629 0.035 Uiso 1 1 calc GR . . . .
H33B H 1.270001 0.813977 0.421555 0.035 Uiso 1 1 calc GR . . . .
H33C H 1.245026 0.871548 0.349876 0.035 Uiso 1 1 calc GR . . . .
C34 C 1.0672(3) 0.7975(3) 0.39891(15) 0.0159(6) Uani 1 1 d . . . . .
C35 C 0.9675(3) 0.6837(3) 0.41405(15) 0.0164(6) Uani 1 1 d . . . . .
H35 H 0.989124 0.609065 0.409944 0.020 Uiso 1 1 calc R . . . .
C36 C 0.8373(3) 0.6811(3) 0.43503(15) 0.0149(6) Uani 1 1 d . . . . .
H36 H 0.772054 0.603446 0.444097 0.018 Uiso 1 1 calc R . . . .
C37 C 0.7989(3) 0.7900(3) 0.44328(15) 0.0141(6) Uani 1 1 d . . . . .
C38 C 0.8960(3) 0.9004(3) 0.42435(15) 0.0144(6) Uani 1 1 d . . . . .
H38 H 0.872130 0.973098 0.425039 0.017 Uiso 1 1 calc R . . . .
C39 C 1.0297(3) 0.9042(3) 0.40420(15) 0.0142(6) Uani 1 1 d . . . . .
H39 H 1.094624 0.981044 0.394159 0.017 Uiso 1 1 calc R . . . .
C40 C 0.6645(3) 0.7918(3) 0.47476(17) 0.0182(6) Uani 1 1 d . . . . .
H40 H 0.693039 0.835109 0.531755 0.022 Uiso 1 1 calc R . . . .
C41 C 0.5535(3) 0.6573(3) 0.4698(2) 0.0342(9) Uani 1 1 d . . . . .
H41A H 0.520830 0.610121 0.414902 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.473817 0.665739 0.494927 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.594539 0.609669 0.496508 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.6001(3) 0.8729(3) 0.4408(2) 0.0298(8) Uani 1 1 d . . . . .
H42A H 0.670881 0.960876 0.448425 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.520065 0.876207 0.467389 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.567984 0.833756 0.384899 0.045 Uiso 1 1 calc GR . . . .
P2 P 0.76442(8) 0.27049(7) 0.39408(5) 0.01909(17) Uani 1 1 d . . . . .
F1 F 0.9216(2) 0.37051(18) 0.39590(12) 0.0370(5) Uani 1 1 d . . . . .
F2 F 0.7588(2) 0.20850(18) 0.30300(10) 0.0349(5) Uani 1 1 d . . . . .
F3 F 0.82743(19) 0.17139(17) 0.41717(11) 0.0307(5) Uani 1 1 d . . . . .
F4 F 0.60886(19) 0.17152(19) 0.39392(13) 0.0415(5) Uani 1 1 d . . . . .
F5 F 0.7728(2) 0.3363(2) 0.48446(11) 0.0399(5) Uani 1 1 d . . . . .
F6 F 0.7024(2) 0.37034(17) 0.37057(11) 0.0340(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4760(3) . ?
Ru1 N1 2.135(2) . ?
Ru1 N2 2.092(2) . ?
Ru1 C34 2.251(3) . ?
Ru1 C35 2.222(3) . ?
Ru1 C36 2.201(3) . ?
Ru1 C37 2.255(3) . ?
Ru1 C38 2.182(3) . ?
Ru1 C39 2.202(3) . ?
Se1 C14 1.927(3) . ?
Se1 C15 1.938(3) . ?
P1 N1 1.627(2) . ?
P1 C1 1.764(3) . ?
P1 C21 1.804(3) . ?
P1 C27 1.798(3) . ?
N1 C9 1.407(3) . ?
N2 C1 1.382(3) . ?
N2 C8 1.368(3) . ?
C1 C2 1.381(4) . ?
C2 C3 1.424(4) . ?
C3 C4 1.405(4) . ?
C3 C8 1.434(4) . ?
C4 C5 1.372(4) . ?
C5 C6 1.410(4) . ?
C6 C7 1.377(4) . ?
C7 C8 1.397(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.409(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.387(5) . ?
C13 C14 1.392(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.385(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.390(5) . ?
C19 C20 1.390(4) . ?
C21 C22 1.394(4) . ?
C21 C26 1.389(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.400(5) . ?
C25 C26 1.385(4) . ?
C27 C28 1.401(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.384(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.394(4) . ?
C33 C34 1.496(4) . ?
C34 C35 1.423(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.404(4) . ?
C36 C37 1.425(4) . ?
C37 C38 1.416(4) . ?
C37 C40 1.527(4) . ?
C38 C39 1.430(4) . ?
C40 C41 1.528(4) . ?
C40 C42 1.523(5) . ?
P2 F1 1.6006(19) . ?
P2 F2 1.6061(19) . ?
P2 F3 1.611(2) . ?
P2 F4 1.5895(19) . ?
P2 F5 1.600(2) . ?
P2 F6 1.615(2) . ?

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 81.90(5) . . ?
N1 Ru1 C34 127.13(9) . . ?
N1 Ru1 C35 163.55(9) . . ?
N1 Ru1 C36 146.28(10) . . ?
N1 Ru1 C37 110.07(10) . . ?
N1 Ru1 C38 89.29(10) . . ?
N1 Ru1 C39 97.54(10) . . ?
N2 Ru1 Se1 91.30(6) . . ?
N2 Ru1 N1 81.77(9) . . ?
N2 Ru1 C34 90.28(9) . . ?
N2 Ru1 C35 100.32(10) . . ?
N2 Ru1 C36 131.51(10) . . ?
N2 Ru1 C37 167.69(10) . . ?
N2 Ru1 C38 144.04(9) . . ?
N2 Ru1 C39 108.57(9) . . ?
C34 Ru1 Se1 150.80(8) . . ?
C34 Ru1 C37 79.89(10) . . ?
C35 Ru1 Se1 114.22(7) . . ?
C35 Ru1 C34 37.11(10) . . ?
C35 Ru1 C37 67.36(11) . . ?
C36 Ru1 Se1 90.78(7) . . ?
C36 Ru1 C34 66.86(10) . . ?
C36 Ru1 C35 37.03(10) . . ?
C36 Ru1 C37 37.27(10) . . ?
C36 Ru1 C39 78.50(10) . . ?
C37 Ru1 Se1 93.69(7) . . ?
C38 Ru1 Se1 121.95(7) . . ?
C38 Ru1 C34 67.71(11) . . ?
C38 Ru1 C35 79.44(11) . . ?
C38 Ru1 C36 66.81(10) . . ?
C38 Ru1 C37 37.16(9) . . ?
C38 Ru1 C39 38.07(10) . . ?
C39 Ru1 Se1 159.89(7) . . ?
C39 Ru1 C34 36.59(10) . . ?
C39 Ru1 C35 66.23(10) . . ?
C39 Ru1 C37 67.48(9) . . ?
C14 Se1 Ru1 95.22(8) . . ?
C14 Se1 C15 101.37(12) . . ?
C15 Se1 Ru1 110.49(8) . . ?
N1 P1 C1 104.13(12) . . ?
N1 P1 C21 108.92(12) . . ?
N1 P1 C27 115.59(12) . . ?
C1 P1 C21 110.52(13) . . ?
C1 P1 C27 109.02(13) . . ?
C27 P1 C21 108.58(12) . . ?
P1 N1 Ru1 109.42(12) . . ?
C9 N1 Ru1 119.66(16) . . ?
C9 N1 P1 122.02(18) . . ?
C1 N2 Ru1 119.50(18) . . ?
C8 N2 Ru1 134.50(18) . . ?
C8 N2 C1 106.0(2) . . ?
N2 C1 P1 112.25(18) . . ?
C2 C1 P1 135.3(2) . . ?
C2 C1 N2 112.5(2) . . ?
C1 C2 C3 105.5(2) . . ?
C2 C3 C8 106.3(2) . . ?
C4 C3 C2 134.2(3) . . ?
C4 C3 C8 119.4(3) . . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C8 118.4(3) . . ?
N2 C8 C3 109.7(2) . . ?
N2 C8 C7 129.7(2) . . ?
C7 C8 C3 120.6(3) . . ?
N1 C9 C14 119.8(3) . . ?
C10 C9 N1 122.4(2) . . ?
C10 C9 C14 117.7(3) . . ?
C11 C10 C9 120.8(3) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 C13 119.9(3) . . ?
C12 C13 C14 119.2(3) . . ?
C9 C14 Se1 117.3(2) . . ?
C13 C14 Se1 121.0(2) . . ?
C13 C14 C9 121.5(3) . . ?
C16 C15 Se1 116.2(2) . . ?
C20 C15 Se1 122.9(2) . . ?
C20 C15 C16 120.9(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 C18 120.4(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C20 120.1(3) . . ?
C15 C20 C19 119.2(3) . . ?
C22 C21 P1 119.7(2) . . ?
C26 C21 P1 119.9(2) . . ?
C26 C21 C22 120.4(2) . . ?
C23 C22 C21 119.6(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 120.7(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C21 120.1(3) . . ?
C28 C27 P1 120.5(2) . . ?
C32 C27 P1 119.7(2) . . ?
C32 C27 C28 119.7(3) . . ?
C29 C28 C27 119.9(3) . . ?
C30 C29 C28 120.2(3) . . ?
C29 C30 C31 120.5(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 C27 119.9(3) . . ?
C33 C34 Ru1 129.35(19) . . ?
C35 C34 Ru1 70.35(16) . . ?
C35 C34 C33 120.7(3) . . ?
C39 C34 Ru1 69.83(16) . . ?
C39 C34 C33 121.4(3) . . ?
C39 C34 C35 117.9(3) . . ?
C34 C35 Ru1 72.54(17) . . ?
C36 C35 Ru1 70.67(17) . . ?
C36 C35 C34 120.3(3) . . ?
C35 C36 Ru1 72.31(16) . . ?
C35 C36 C37 122.7(2) . . ?
C37 C36 Ru1 73.44(16) . . ?
C36 C37 Ru1 69.30(15) . . ?
C36 C37 C40 122.5(2) . . ?
C38 C37 Ru1 68.63(14) . . ?
C38 C37 C36 116.4(2) . . ?
C38 C37 C40 121.0(3) . . ?
C40 C37 Ru1 135.51(19) . . ?
C37 C38 Ru1 74.21(15) . . ?
C37 C38 C39 120.9(3) . . ?
C39 C38 Ru1 71.72(15) . . ?
C34 C39 Ru1 73.58(15) . . ?
C34 C39 C38 121.7(2) . . ?
C38 C39 Ru1 70.20(14) . . ?
C37 C40 C41 113.8(2) . . ?
C42 C40 C37 114.3(2) . . ?
C42 C40 C41 110.7(3) . . ?
F1 P2 F2 89.61(11) . . ?
F1 P2 F3 89.05(11) . . ?
F1 P2 F6 90.53(11) . . ?
F2 P2 F3 90.40(11) . . ?
F2 P2 F6 89.37(11) . . ?
F3 P2 F6 179.52(11) . . ?
F4 P2 F1 178.98(12) . . ?
F4 P2 F2 91.34(11) . . ?
F4 P2 F3 90.55(11) . . ?
F4 P2 F5 90.03(11) . . ?
F4 P2 F6 89.87(12) . . ?
F5 P2 F1 89.03(11) . . ?
F5 P2 F2 178.33(12) . . ?
F5 P2 F3 90.54(12) . . ?
F5 P2 F6 89.68(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rusephcl
_database_code_depnum_ccdc_archive 'CCDC 2034750'
loop_
_audit_author_name
_audit_author_address
'Rodriguez-Alvarez A.'
;universidad autonoma del estado de morelos
Mexico
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.1571(3)
_cell_length_b                   16.3864(4)
_cell_length_c                   20.0229(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.020(2)
_cell_angle_gamma                90
_cell_volume                     3978.96(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14511
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      28.7240
_cell_measurement_theta_min      2.9980
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.570
_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_absorpt_special_details   ?
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8100
_reflns_number_total             9574
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.054
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
