#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:13:47 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126885.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_7126885
loop_
_publ_author_name
'Yeung, Chi-Fung'
'Chung, Lai-Hon'
'Tse, Sheung-Ying'
'Shek, Hau-Lam'
'Tse, Man-Kit'
'Yiu, Shek-Man'
'Wong, Chun-Yuen'
_publ_section_title
;
 Conventional and unconventional alkyne activations by Ru and Os for
 unprecedented dimetalated quinolizinium complexes.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8908
_journal_page_last               8911
_journal_paper_doi               10.1039/d0cc03480k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H26 N5 Ru, Cl O4, H2 O'
_chemical_formula_sum            'C35 H28 Cl N5 O5 Ru'
_chemical_formula_weight         735.161
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-01-30
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.114(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9119(1)
_cell_length_b                   14.4815(2)
_cell_length_c                   21.9881(3)
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.6990
_cell_measurement_theta_min      9.3890
_cell_volume                     3131.86(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12177
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    5.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1502.448
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.5464
_refine_diff_density_min         -0.6933
_refine_diff_density_rms         0.0910
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             12.0657
_refine_ls_goodness_of_fit_ref   1.0532
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0532
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+3.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5435
_reflns_number_total             5727
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc03480k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126879--7126885.cif.'
_cod_database_code               7126885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Ru1 Ru 0.38018(2) 0.522221(14) 0.649808(9) 0.02179(9) Uani 1.000000 .
N1 N 0.5125(3) 0.4472(2) 0.83950(13) 0.0389(6) Uani 1.000000 .
N2 N 0.2984(2) 0.64788(16) 0.66829(11) 0.0239(5) Uani 1.000000 .
N3 N 0.2695(2) 0.55676(17) 0.56464(10) 0.0242(5) Uani 1.000000 .
N4 N 0.2138(2) 0.43848(17) 0.66630(10) 0.0253(5) Uani 1.000000 .
N5 N 0.4420(2) 0.39382(17) 0.62540(10) 0.0257(5) Uani 1.000000 .
C1 C 0.5564(3) 0.59130(19) 0.64010(13) 0.0268(6) Uani 1.000000 .
C2 C 0.5874(3) 0.6412(2) 0.58872(15) 0.0334(7) Uani 1.000000 .
H2 H 0.5239(3) 0.6417(2) 0.55264(15) 0.0401(8) Uiso 1.000000 R
C3 C 0.7083(4) 0.6898(2) 0.58920(18) 0.0443(8) Uani 1.000000 .
H3 H 0.7259(4) 0.7232(2) 0.55382(18) 0.0531(10) Uiso 1.000000 R
C4 C 0.8041(4) 0.6900(3) 0.6413(2) 0.0492(9) Uani 1.000000 .
H4 H 0.8867(4) 0.7232(3) 0.6414(2) 0.0590(11) Uiso 1.000000 R
C5 C 0.7782(4) 0.6415(3) 0.69283(18) 0.0435(8) Uani 1.000000 .
H5 H 0.8437(4) 0.6407(3) 0.72827(18) 0.0522(10) Uiso 1.000000 R
C6 C 0.6553(3) 0.5933(2) 0.69272(15) 0.0310(6) Uani 1.000000 .
C7 C 0.6148(3) 0.5436(2) 0.74583(15) 0.0315(6) Uani 1.000000 .
C8 C 0.4809(3) 0.5021(2) 0.73470(14) 0.0273(6) Uani 1.000000 .
C9 C 0.4373(4) 0.4544(2) 0.78201(15) 0.0364(7) Uani 1.000000 .
H9 H 0.3514(4) 0.4246(2) 0.77536(15) 0.0437(8) Uiso 1.000000 R
C10 C 0.4604(5) 0.3976(3) 0.88472(18) 0.0589(11) Uani 1.000000 .
H10 H 0.3748(5) 0.3677(3) 0.87595(18) 0.0707(13) Uiso 1.000000 R
C11 C 0.5298(6) 0.3910(4) 0.94135(19) 0.0701(14) Uani 1.000000 .
H11 H 0.4927(6) 0.3564(4) 0.97199(19) 0.0842(16) Uiso 1.000000 R
C12 C 0.6547(5) 0.4342(3) 0.95539(17) 0.0627(12) Uani 1.000000 .
H12 H 0.7021(5) 0.4306(3) 0.99561(17) 0.0753(15) Uiso 1.000000 R
C13 C 0.7084(5) 0.4818(3) 0.91055(19) 0.0511(10) Uani 1.000000 .
H13 H 0.7945(5) 0.5107(3) 0.91971(19) 0.0613(12) Uiso 1.000000 R
C14 C 0.6382(4) 0.4890(2) 0.85067(15) 0.0383(8) Uani 1.000000 .
C15 C 0.6887(4) 0.5357(2) 0.80251(16) 0.0368(7) Uani 1.000000 .
H15 H 0.7767(4) 0.5626(2) 0.80933(16) 0.0441(9) Uiso 1.000000 R
C16 C 0.3253(3) 0.6955(2) 0.72087(14) 0.0329(6) Uani 1.000000 .
H16 H 0.3859(3) 0.6694(2) 0.75317(14) 0.0395(8) Uiso 1.000000 R
C17 C 0.2687(3) 0.7807(2) 0.72994(16) 0.0382(7) Uani 1.000000 .
H17 H 0.2916(3) 0.8127(2) 0.76749(16) 0.0458(9) Uiso 1.000000 R
C18 C 0.1786(3) 0.8188(2) 0.68401(16) 0.0363(7) Uani 1.000000 .
H18 H 0.1362(3) 0.8764(2) 0.68991(16) 0.0436(9) Uiso 1.000000 R
C19 C 0.1510(3) 0.7717(2) 0.62918(14) 0.0305(6) Uani 1.000000 .
H19 H 0.0908(3) 0.7974(2) 0.59655(14) 0.0366(8) Uiso 1.000000 R
C20 C 0.2120(3) 0.68651(19) 0.62217(13) 0.0251(6) Uani 1.000000 .
C21 C 0.1900(3) 0.6324(2) 0.56533(13) 0.0255(6) Uani 1.000000 .
C22 C 0.0934(3) 0.6543(2) 0.51621(15) 0.0373(7) Uani 1.000000 .
H22 H 0.0374(3) 0.7073(2) 0.51791(15) 0.0448(9) Uiso 1.000000 R
C23 C 0.0794(4) 0.5987(3) 0.46501(15) 0.0436(8) Uani 1.000000 .
H23 H 0.0132(4) 0.6126(3) 0.43121(15) 0.0523(10) Uiso 1.000000 R
C24 C 0.1629(4) 0.5224(2) 0.46338(15) 0.0369(7) Uani 1.000000 .
H24 H 0.1562(4) 0.4837(2) 0.42822(15) 0.0443(9) Uiso 1.000000 R
C25 C 0.2554(3) 0.5036(2) 0.51351(14) 0.0300(6) Uani 1.000000 .
H25 H 0.3122(3) 0.4510(2) 0.51236(14) 0.0360(7) Uiso 1.000000 R
C26 C 0.0997(3) 0.4664(2) 0.68781(14) 0.0314(6) Uani 1.000000 .
H26 H 0.0901(3) 0.5301(2) 0.69663(14) 0.0377(8) Uiso 1.000000 R
C27 C -0.0047(4) 0.4070(3) 0.69777(15) 0.0391(7) Uani 1.000000 .
H27 H -0.0839(4) 0.4295(3) 0.71312(15) 0.0469(9) Uiso 1.000000 R
C28 C 0.0089(4) 0.3136(3) 0.68482(18) 0.0441(8) Uani 1.000000 .
H28 H -0.0606(4) 0.2709(3) 0.69134(18) 0.0529(10) Uiso 1.000000 R
C29 C 0.1247(4) 0.2846(2) 0.66249(17) 0.0403(8) Uani 1.000000 .
H29 H 0.1354(4) 0.2212(2) 0.65315(17) 0.0484(9) Uiso 1.000000 R
C30 C 0.2268(3) 0.3469(2) 0.65335(13) 0.0291(6) Uani 1.000000 .
C31 C 0.3548(3) 0.3224(2) 0.63024(13) 0.0292(6) Uani 1.000000 .
C32 C 0.3880(4) 0.2323(2) 0.61525(17) 0.0423(8) Uani 1.000000 .
H32 H 0.3245(4) 0.1837(2) 0.61768(17) 0.0507(10) Uiso 1.000000 R
C33 C 0.5128(4) 0.2141(2) 0.59698(17) 0.0442(8) Uani 1.000000 .
H33 H 0.5377(4) 0.1527(2) 0.58802(17) 0.0530(10) Uiso 1.000000 R
C34 C 0.6019(4) 0.2865(2) 0.59182(16) 0.0406(8) Uani 1.000000 .
H34 H 0.6882(4) 0.2756(2) 0.57861(16) 0.0487(9) Uiso 1.000000 R
C35 C 0.5632(3) 0.3747(2) 0.60617(14) 0.0321(6) Uani 1.000000 .
H35 H 0.6246(3) 0.4241(2) 0.60235(14) 0.0386(8) Uiso 1.000000 R
Cl1 Cl 0.88746(9) 0.04964(8) 0.62939(5) 0.0527(2) Uani 1.000000 .
O1 O 0.9647(5) 0.0804(4) 0.6824(2) 0.1138(17) Uani 1.000000 .
O2 O 0.7559(4) 0.0707(5) 0.6268(3) 0.135(2) Uani 1.000000 .
O3 O 0.9295(10) 0.0941(9) 0.5816(3) 0.278(6) Uani 1.000000 .
O4 O 0.8955(8) -0.0459(5) 0.6277(4) 0.194(4) Uani 1.000000 .
O5 O 0.9037(5) 0.8516(3) 0.5066(3) 0.0969(13) Uani 1.000000 .
H5a H 0.964(6) 0.879(4) 0.488(3) 0.145(2) Uiso 1.000000 G
H5b H 0.864(7) 0.891(4) 0.527(3) 0.145(2) Uiso 1.000000 G
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 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
N3 Ru1 N2 77.94(9) . . ?
N4 Ru1 N2 98.00(9) . . ?
N4 Ru1 N3 87.57(9) . . ?
N5 Ru1 N2 173.69(9) . . ?
N5 Ru1 N3 97.02(9) . . ?
N5 Ru1 N4 77.85(10) . . ?
C1 Ru1 N2 87.15(10) . . ?
C1 Ru1 N3 98.51(10) . . ?
C1 Ru1 N4 172.77(11) . . ?
C1 Ru1 N5 97.43(10) . . ?
C8 Ru1 N2 96.11(11) . . ?
C8 Ru1 N3 174.03(10) . . ?
C8 Ru1 N4 93.74(11) . . ?
C8 Ru1 N5 88.95(10) . . ?
C8 Ru1 C1 80.61(12) . . ?
C10 N1 C9 119.3(3) . . ?
C14 N1 C9 120.0(3) . . ?
C14 N1 C10 120.7(3) . . ?
C16 N2 Ru1 125.7(2) . . ?
C20 N2 Ru1 116.32(18) . . ?
C20 N2 C16 117.9(3) . . ?
C21 N3 Ru1 114.98(18) . . ?
C25 N3 Ru1 126.2(2) . . ?
C25 N3 C21 118.0(3) . . ?
C26 N4 Ru1 126.7(2) . . ?
C30 N4 Ru1 115.20(19) . . ?
C30 N4 C26 118.1(3) . . ?
C31 N5 Ru1 117.07(19) . . ?
C35 N5 Ru1 125.1(2) . . ?
C35 N5 C31 117.8(3) . . ?
C2 C1 Ru1 127.5(2) . . ?
C6 C1 Ru1 115.9(2) . . ?
C6 C1 C2 116.5(3) . . ?
H2 C2 C1 119.04(18) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0(2) . . ?
H3 C3 C2 119.8(2) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8(2) . . ?
H4 C4 C3 120.1(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1(2) . . ?
H5 C5 C4 120.0(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0(2) . . ?
C5 C6 C1 121.5(3) . . ?
C7 C6 C1 114.1(3) . . ?
C7 C6 C5 124.3(3) . . ?
C8 C7 C6 113.8(3) . . ?
C15 C7 C6 126.6(3) . . ?
C15 C7 C8 119.6(3) . . ?
C7 C8 Ru1 115.6(2) . . ?
C9 C8 Ru1 127.6(2) . . ?
C9 C8 C7 116.8(3) . . ?
C8 C9 N1 123.2(3) . . ?
H9 C9 N1 118.38(19) . . ?
H9 C9 C8 118.38(19) . . ?
H10 C10 N1 119.7(2) . . ?
C11 C10 N1 120.6(4) . . ?
C11 C10 H10 119.7(3) . . ?
H11 C11 C10 119.6(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6(2) . . ?
H12 C12 C11 120.5(2) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5(3) . . ?
H13 C13 C12 119.4(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.4(3) . . ?
C13 C14 N1 117.6(4) . . ?
C15 C14 N1 118.5(3) . . ?
C15 C14 C13 123.9(4) . . ?
C14 C15 C7 121.8(3) . . ?
H15 C15 C7 119.1(2) . . ?
H15 C15 C14 119.1(2) . . ?
H16 C16 N2 118.59(18) . . ?
C17 C16 N2 122.8(3) . . ?
C17 C16 H16 118.6(2) . . ?
H17 C17 C16 120.3(2) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.32(19) . . ?
H18 C18 C17 120.60(19) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.60(19) . . ?
H19 C19 C18 120.25(19) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.25(18) . . ?
C19 C20 N2 121.5(3) . . ?
C21 C20 N2 115.3(2) . . ?
C21 C20 C19 123.2(3) . . ?
C20 C21 N3 114.6(3) . . ?
C22 C21 N3 121.6(3) . . ?
C22 C21 C20 123.7(3) . . ?
H22 C22 C21 120.26(18) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3(2) . . ?
H23 C23 C22 120.4(2) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4(2) . . ?
H24 C24 C23 120.67(19) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.67(19) . . ?
C24 C25 N3 123.0(3) . . ?
H25 C25 N3 118.49(17) . . ?
H25 C25 C24 118.49(19) . . ?
H26 C26 N4 118.40(17) . . ?
C27 C26 N4 123.2(3) . . ?
C27 C26 H26 118.4(2) . . ?
H27 C27 C26 120.7(2) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7(2) . . ?
H28 C28 C27 120.7(2) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7(2) . . ?
H29 C29 C28 119.6(2) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.64(19) . . ?
C29 C30 N4 120.8(3) . . ?
C31 C30 N4 114.5(3) . . ?
C31 C30 C29 124.7(3) . . ?
C30 C31 N5 115.4(3) . . ?
C32 C31 N5 121.4(3) . . ?
C32 C31 C30 123.2(3) . . ?
H32 C32 C31 120.1(2) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1(2) . . ?
H33 C33 C32 120.5(2) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5(2) . . ?
H34 C34 C33 120.5(2) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5(2) . . ?
C34 C35 N5 123.0(3) . . ?
H35 C35 N5 118.51(17) . . ?
H35 C35 C34 118.5(2) . . ?
O2 Cl1 O1 113.4(4) . . ?
O3 Cl1 O1 108.2(5) . . ?
O3 Cl1 O2 104.7(6) . . ?
O4 Cl1 O1 108.3(4) . . ?
O4 Cl1 O2 106.6(4) . . ?
O4 Cl1 O3 115.7(7) . . ?
H5b O5 H5a 109.6 . . ?
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 N2 2.053(2) . ?
Ru1 N3 2.110(2) . ?
Ru1 N4 2.114(2) . ?
Ru1 N5 2.050(2) . ?
Ru1 C1 2.046(3) . ?
Ru1 C8 2.026(3) . ?
N1 C9 1.389(4) . ?
N1 C10 1.378(5) . ?
N1 C14 1.379(5) . ?
N2 C16 1.344(4) . ?
N2 C20 1.364(4) . ?
N3 C21 1.350(4) . ?
N3 C25 1.355(4) . ?
N4 C26 1.342(4) . ?
N4 C30 1.365(4) . ?
N5 C31 1.360(4) . ?
N5 C35 1.350(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.421(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(5) . ?
C6 C7 1.469(5) . ?
C7 C8 1.450(4) . ?
C7 C15 1.370(5) . ?
C8 C9 1.363(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.349(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(5) . ?
C14 C15 1.400(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(4) . ?
C20 C21 1.468(4) . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 C31 1.468(4) . ?
C31 C32 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
Cl1 O1 1.387(4) . ?
Cl1 O2 1.333(4) . ?
Cl1 O3 1.341(6) . ?
Cl1 O4 1.387(6) . ?
O5 H5a 0.8492 . ?
O5 H5b 0.8489 . ?
