#------------------------------------------------------------------------------
#$Date: 2020-06-04 21:17:47 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704594.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_7704594
loop_
_publ_author_name
'Wen, Ya'
'Ouyang, Cheng'
'Li, Quanwen'
'Rees, Thomas W.'
'Qiu, Kangqiang'
'Ji, Liangnian'
'Chao, Hui'
_publ_section_title
;
 Synthesis, characterization and anticancer mechanism studies of
 fluorinated cyclometalated ruthenium(ii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7044
_journal_page_last               7052
_journal_paper_doi               10.1039/d0dt01412e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C37 H26 N5 Ru, F6 P, C2 H3 N, C3.5 H3.5'
_chemical_formula_sum            'C42.5 H32.5 F6 N6 P Ru'
_chemical_formula_weight         873.28
_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
_audit_block_doi                 10.5517/ccdc.csd.cc258981
_audit_creation_date             2019-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-05-14 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.448(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4069(3)
_cell_length_b                   21.1667(9)
_cell_length_c                   21.7727(7)
_cell_measurement_reflns_used    6996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2070
_cell_measurement_theta_min      3.9300
_cell_volume                     3821.8(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18922
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.377
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84430
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.078
_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     516
_refine_ls_number_reflns         8503
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+3.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6831
_reflns_number_total             8503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01412e2.cif
_cod_data_source_block           1611114
_cod_original_formula_sum        'C42.50 H32.50 F6 N6 P Ru'
_cod_database_code               7704594
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.889
_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. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C30(H30), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C41(H41), C42(H42)
4.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C43(H43A,H43B,H43C)
;
_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 0.54744(2) 0.78172(2) 0.46109(2) 0.01649(7) Uani 1 1 d . . . . .
N1 N 0.5790(3) 0.76898(11) 0.37203(10) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.4862(3) 0.68428(11) 0.44400(11) 0.0237(5) Uani 1 1 d . . . . .
N3 N 0.7727(3) 0.75348(11) 0.50439(10) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.5305(3) 0.79708(10) 0.54810(10) 0.0171(5) Uani 1 1 d . . . . .
N5 N 0.3177(3) 0.81817(11) 0.45223(10) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.6145(3) 0.87044(13) 0.44050(13) 0.0199(6) Uani 1 1 d . . . . .
C2 C 0.6271(3) 0.92500(14) 0.47733(14) 0.0260(6) Uani 1 1 d . . . . .
H2 H 0.6057 0.9226 0.5178 0.031 Uiso 1 1 calc R . . . .
C3 C 0.6708(4) 0.98266(15) 0.45460(17) 0.0333(7) Uani 1 1 d . . . . .
H3 H 0.6786 1.0183 0.4800 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7030(4) 0.98744(16) 0.39421(17) 0.0365(8) Uani 1 1 d . . . . .
H4 H 0.7341 1.0260 0.3795 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6890(3) 0.93526(15) 0.35612(15) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.7086 0.9388 0.3154 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6454(3) 0.87700(14) 0.37846(13) 0.0235(6) Uani 1 1 d . . . . .
C7 C 0.6334(3) 0.81871(15) 0.34150(13) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.6771(4) 0.80896(18) 0.28334(14) 0.0348(8) Uani 1 1 d . . . . .
H8 H 0.7159 0.8424 0.2623 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6628(4) 0.75004(19) 0.25713(14) 0.0394(9) Uani 1 1 d . . . . .
H9 H 0.6945 0.7433 0.2187 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6017(4) 0.70063(18) 0.28728(14) 0.0362(8) Uani 1 1 d . . . . .
H10 H 0.5880 0.6610 0.2688 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5608(3) 0.71105(15) 0.34588(13) 0.0271(7) Uani 1 1 d . . . . .
C12 C 0.5039(3) 0.66307(14) 0.38633(14) 0.0273(7) Uani 1 1 d . . . . .
C13 C 0.4696(4) 0.60046(16) 0.36905(17) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.4815 0.5864 0.3296 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4180(5) 0.55953(17) 0.4110(2) 0.0482(10) Uani 1 1 d . . . . .
H14 H 0.3924 0.5179 0.3997 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4048(4) 0.58070(16) 0.46969(19) 0.0434(9) Uani 1 1 d . . . . .
H15 H 0.3730 0.5534 0.4989 0.052 Uiso 1 1 calc R . . . .
C16 C 0.4394(4) 0.64286(15) 0.48453(15) 0.0307(7) Uani 1 1 d . . . . .
H16 H 0.4300 0.6569 0.5242 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8928(3) 0.72817(13) 0.47827(13) 0.0219(6) Uani 1 1 d . . . . .
H17 H 0.8789 0.7249 0.4351 0.026 Uiso 1 1 calc R . . . .
C18 C 1.0349(3) 0.70694(15) 0.51246(14) 0.0276(7) Uani 1 1 d . . . . .
H18 H 1.1146 0.6897 0.4926 0.033 Uiso 1 1 calc R . . . .
C19 C 1.0582(4) 0.71155(16) 0.57669(14) 0.0325(7) Uani 1 1 d . . . . .
H19 H 1.1534 0.6975 0.6007 0.039 Uiso 1 1 calc R . . . .
C20 C 0.9363(4) 0.73754(16) 0.60430(14) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.9492 0.7412 0.6474 0.038 Uiso 1 1 calc R . . . .
C21 C 0.7956(3) 0.75799(14) 0.56797(13) 0.0230(6) Uani 1 1 d . . . . .
C22 C 0.2185(3) 0.83279(14) 0.39923(13) 0.0233(6) Uani 1 1 d . . . . .
H22 H 0.2484 0.8213 0.3615 0.028 Uiso 1 1 calc R . . . .
C23 C 0.0743(3) 0.86408(15) 0.39825(14) 0.0278(7) Uani 1 1 d . . . . .
H23 H 0.0084 0.8732 0.3607 0.033 Uiso 1 1 calc R . . . .
C24 C 0.0292(3) 0.88174(14) 0.45418(14) 0.0265(6) Uani 1 1 d . . . . .
H24 H -0.0673 0.9031 0.4546 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1284(3) 0.86739(14) 0.50923(13) 0.0228(6) Uani 1 1 d . . . . .
H25 H 0.0988 0.8785 0.5471 0.027 Uiso 1 1 calc R . . . .
C26 C 0.2736(3) 0.83603(13) 0.50768(12) 0.0181(5) Uani 1 1 d . . . . .
C27 C 0.3933(3) 0.82300(13) 0.56300(12) 0.0184(5) Uani 1 1 d . . . . .
C28 C 0.3822(3) 0.83664(13) 0.62418(12) 0.0217(6) Uani 1 1 d . . . . .
H28 H 0.2873 0.8534 0.6340 0.026 Uiso 1 1 calc R . . . .
C29 C 0.5130(3) 0.82532(14) 0.67136(12) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.6527(3) 0.79863(14) 0.65467(13) 0.0237(6) Uani 1 1 d . . . . .
H30 H 0.7413 0.7901 0.6851 0.028 Uiso 1 1 calc R . . . .
C31 C 0.6586(3) 0.78516(14) 0.59337(12) 0.0212(6) Uani 1 1 d . . . . .
C32 C 0.5070(3) 0.84247(14) 0.73697(13) 0.0234(6) Uani 1 1 d . . . . .
C33 C 0.4248(4) 0.89641(15) 0.75079(14) 0.0326(7) Uani 1 1 d . . . . .
H33 H 0.3706 0.9212 0.7188 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4237(4) 0.91311(16) 0.81236(15) 0.0374(8) Uani 1 1 d . . . . .
H34 H 0.3691 0.9493 0.8213 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5023(4) 0.87690(16) 0.86027(14) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.5019 0.8887 0.9014 0.041 Uiso 1 1 calc R . . . .
C36 C 0.5820(4) 0.82291(16) 0.84698(13) 0.0312(7) Uani 1 1 d . . . . .
H36 H 0.6344 0.7981 0.8793 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5843(4) 0.80545(15) 0.78583(13) 0.0268(6) Uani 1 1 d . . . . .
H37 H 0.6378 0.7688 0.7773 0.032 Uiso 1 1 calc R . . . .
P1 P 0.53273(14) 0.61199(5) 0.68748(4) 0.0472(3) Uani 1 1 d . . . . .
F1 F 0.6487(4) 0.55251(13) 0.69819(12) 0.0820(9) Uani 1 1 d . . . . .
F2 F 0.4160(3) 0.67162(12) 0.67635(12) 0.0690(7) Uani 1 1 d . . . . .
F3 F 0.4295(4) 0.57847(16) 0.63071(16) 0.1151(13) Uani 1 1 d . . . . .
F4 F 0.6387(4) 0.64107(17) 0.64239(17) 0.1135(13) Uani 1 1 d . . . . .
F5 F 0.6356(5) 0.64616(18) 0.74375(16) 0.1369(17) Uani 1 1 d . . . . .
F6 F 0.4292(5) 0.58368(17) 0.7339(2) 0.1340(17) Uani 1 1 d . . . . .
N6 N 0.5031(4) 0.40820(18) 0.84109(17) 0.0604(10) Uani 1 1 d . . . . .
C38 C 0.7443(5) 0.4832(2) 0.8367(2) 0.0644(12) Uani 1 1 d . . . . .
H38A H 0.7206 0.5102 0.8009 0.097 Uiso 1 1 calc GR . . . .
H38B H 0.8387 0.4586 0.8339 0.097 Uiso 1 1 calc GR . . . .
H38C H 0.7634 0.5086 0.8738 0.097 Uiso 1 1 calc GR . . . .
C39 C 0.6078(5) 0.44111(19) 0.83932(18) 0.0454(9) Uani 1 1 d . . . . .
C40 C 0.0030(10) 0.5352(4) 0.5592(4) 0.116(2) Uani 1 1 d . U . . .
C41 C 0.1244(8) 0.4944(3) 0.5450(4) 0.100(2) Uani 1 1 d . U . . .
H41 H 0.2145 0.4905 0.5759 0.120 Uiso 1 1 calc R . . . .
C42 C 0.1285(8) 0.4583(3) 0.4902(4) 0.112(2) Uani 1 1 d . U . . .
H42 H 0.2143 0.4315 0.4868 0.135 Uiso 1 1 calc R . . . .
C43 C -0.0023(17) 0.5661(5) 0.6233(8) 0.124(6) Uani 0.5 1 d . . P . .
H43A H -0.0424 0.5362 0.6501 0.185 Uiso 0.5 1 calc GR . P . .
H43B H -0.0721 0.6023 0.6179 0.185 Uiso 0.5 1 calc GR . P . .
H43C H 0.1044 0.5791 0.6417 0.185 Uiso 0.5 1 calc GR . P . .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0DT01412E 2020
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 N2 76.72(9) . . ?
N1 Ru1 N3 98.32(9) . . ?
N1 Ru1 N5 103.26(9) . . ?
N1 Ru1 C1 80.00(10) . . ?
N3 Ru1 N2 88.67(9) . . ?
N4 Ru1 N1 176.19(9) . . ?
N4 Ru1 N2 105.98(9) . . ?
N4 Ru1 N3 79.18(9) . . ?
N4 Ru1 N5 79.14(9) . . ?
N4 Ru1 C1 97.32(10) . . ?
N5 Ru1 N2 98.59(9) . . ?
N5 Ru1 N3 158.27(9) . . ?
C1 Ru1 N2 156.70(10) . . ?
C1 Ru1 N3 95.82(10) . . ?
C1 Ru1 N5 85.59(9) . . ?
C7 N1 Ru1 118.23(19) . . ?
C11 N1 Ru1 120.20(19) . . ?
C11 N1 C7 121.3(2) . . ?
C12 N2 Ru1 114.66(19) . . ?
C16 N2 Ru1 126.9(2) . . ?
C16 N2 C12 118.4(3) . . ?
C17 N3 Ru1 128.16(18) . . ?
C17 N3 C21 117.6(2) . . ?
C21 N3 Ru1 114.09(17) . . ?
C27 N4 Ru1 119.85(18) . . ?
C31 N4 Ru1 119.87(17) . . ?
C31 N4 C27 120.2(2) . . ?
C22 N5 Ru1 127.36(18) . . ?
C22 N5 C26 118.2(2) . . ?
C26 N5 Ru1 113.90(17) . . ?
C2 C1 Ru1 129.3(2) . . ?
C2 C1 C6 117.0(3) . . ?
C6 C1 Ru1 113.6(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 115.6(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 C7 123.4(3) . . ?
N1 C7 C6 112.3(2) . . ?
N1 C7 C8 119.3(3) . . ?
C8 C7 C6 128.3(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
N1 C11 C10 120.2(3) . . ?
N1 C11 C12 113.5(2) . . ?
C10 C11 C12 126.3(3) . . ?
N2 C12 C11 114.7(3) . . ?
N2 C12 C13 120.8(3) . . ?
C13 C12 C11 124.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 122.8(3) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 123.1(3) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.3(3) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
N3 C21 C20 121.5(2) . . ?
N3 C21 C31 114.7(2) . . ?
C20 C21 C31 123.8(3) . . ?
N5 C22 H22 118.5 . . ?
N5 C22 C23 123.0(3) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.9(3) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
N5 C26 C25 121.1(2) . . ?
N5 C26 C27 115.1(2) . . ?
C25 C26 C27 123.8(2) . . ?
N4 C27 C26 112.0(2) . . ?
N4 C27 C28 120.5(2) . . ?
C28 C27 C26 127.5(2) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 118.0(2) . . ?
C28 C29 C32 121.3(2) . . ?
C30 C29 C32 120.7(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
N4 C31 C21 112.1(2) . . ?
N4 C31 C30 121.0(2) . . ?
C30 C31 C21 126.9(3) . . ?
C33 C32 C29 120.4(3) . . ?
C33 C32 C37 118.8(3) . . ?
C37 C32 C29 120.8(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
F1 P1 F2 179.70(16) . . ?
F3 P1 F1 90.23(17) . . ?
F3 P1 F2 89.49(17) . . ?
F4 P1 F1 90.29(17) . . ?
F4 P1 F2 89.58(16) . . ?
F4 P1 F3 88.9(2) . . ?
F4 P1 F5 90.6(3) . . ?
F4 P1 F6 178.7(3) . . ?
F5 P1 F1 90.25(18) . . ?
F5 P1 F2 90.02(17) . . ?
F5 P1 F3 179.4(2) . . ?
F5 P1 F6 88.0(3) . . ?
F6 P1 F1 89.69(17) . . ?
F6 P1 F2 90.45(16) . . ?
F6 P1 F3 92.4(3) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N6 C39 C38 179.4(5) . . ?
C41 C40 C42 113.3(8) . 3_566 ?
C41 C40 C43 125.8(9) . . ?
C42 C40 C43 120.6(10) 3_566 . ?
C40 C41 H41 115.4 . . ?
C40 C41 C42 129.1(7) . . ?
C42 C41 H41 115.4 . . ?
C40 C42 C41 117.5(8) 3_566 . ?
C40 C42 H42 121.2 3_566 . ?
C41 C42 H42 121.2 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 N1 2.018(2) . ?
Ru1 N2 2.144(2) . ?
Ru1 N3 2.061(2) . ?
Ru1 N4 1.950(2) . ?
Ru1 N5 2.059(2) . ?
Ru1 C1 2.032(3) . ?
N1 C7 1.363(4) . ?
N1 C11 1.350(4) . ?
N2 C12 1.364(4) . ?
N2 C16 1.348(4) . ?
N3 C17 1.348(3) . ?
N3 C21 1.369(3) . ?
N4 C27 1.364(3) . ?
N4 C31 1.359(3) . ?
N5 C22 1.344(3) . ?
N5 C26 1.373(3) . ?
C1 C2 1.400(4) . ?
C1 C6 1.424(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C6 C7 1.468(4) . ?
C7 C8 1.391(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C11 C12 1.475(4) . ?
C12 C13 1.395(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(4) . ?
C21 C31 1.474(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(4) . ?
C26 C27 1.463(4) . ?
C27 C28 1.381(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(4) . ?
C29 C30 1.403(4) . ?
C29 C32 1.483(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.393(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
P1 F1 1.586(3) . ?
P1 F2 1.593(2) . ?
P1 F3 1.559(3) . ?
P1 F4 1.556(3) . ?
P1 F5 1.557(3) . ?
P1 F6 1.558(3) . ?
N6 C39 1.128(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.462(6) . ?
C40 C41 1.410(10) . ?
C40 C42 1.416(9) 3_566 ?
C40 C43 1.549(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.423(10) . ?
C42 C40 1.416(9) 3_566 ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
