#------------------------------------------------------------------------------
#$Date: 2017-11-24 10:41:09 +0200 (Fri, 24 Nov 2017) $
#$Revision: 203534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548198.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_1548198
loop_
_publ_author_name
'Kai Wu'
'Kang Li'
'Ya-Jun Hou'
'Mei Pan'
'Lu-Yin Zhang'
'Ling Chen'
'Cheng-Yong Su'
_publ_section_title
;
 Homochiral D4-symmetric metal-organic cages from stereogenic Ru(II)
 metalloligands for effective enantioseparation of atropisomeric molecules
;
_journal_name_full               'Nature Communications'
_journal_page_first              10487
_journal_paper_doi               10.1038/ncomms10487
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C40 H18 Cl2 N8 O15 Ru'
_chemical_formula_weight         1022.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7734(2)
_cell_length_b                   14.0148(2)
_cell_length_c                   20.7100(3)
_cell_measurement_reflns_used    19227
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.8700
_cell_measurement_theta_min      3.7980
_cell_volume                     3997.68(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.036
_diffrn_reflns_theta_min         3.808
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       needle
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 3295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0409
_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)+(0.0607P)²+8.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                7737
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CIF3.cif
_cod_data_source_block           lambda-2
_cod_database_code               1548198
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.783
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-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_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 0.21163(3) 0.51008(3) 0.56425(2) 0.01901(11) Uani 1 1 d . . . . .
N1 N 0.1827(3) 0.5986(3) 0.6424(2) 0.0208(10) Uani 1 1 d . . . . .
N2 N 0.1792(3) 0.4116(3) 0.6351(2) 0.0197(9) Uani 1 1 d . . . . .
N3 N 0.0705(3) 0.5400(3) 0.5364(2) 0.0217(9) Uani 1 1 d . . . . .
N4 N 0.2350(4) 0.6146(3) 0.4949(2) 0.0221(10) Uani 1 1 d . . . . .
N5 N 0.2366(4) 0.4102(3) 0.4931(2) 0.0216(10) Uani 1 1 d . . . . .
N6 N 0.3574(3) 0.4824(3) 0.5790(2) 0.0222(9) Uani 1 1 d . . . . .
O1 O 0.0277(4) 0.5874(4) 0.8483(2) 0.0365(11) Uani 1 1 d . . . . .
O2 O 0.0279(4) 0.3935(4) 0.8415(2) 0.0355(11) Uani 1 1 d . . . . .
O3 O -0.1064(5) 0.7394(7) 0.3930(4) 0.093(3) Uani 1 1 d . U . . .
O4 O 0.0631(4) 0.7947(4) 0.3369(2) 0.0435(12) Uani 1 1 d . . . . .
O5 O 0.4855(4) 0.2080(3) 0.4120(2) 0.0382(11) Uani 1 1 d . . . . .
O6 O 0.6179(4) 0.3111(4) 0.4823(2) 0.0413(11) Uani 1 1 d . . . . .
C1 C 0.1884(4) 0.6948(4) 0.6439(3) 0.0232(12) Uani 1 1 d . . . . .
H1A H 0.2168 0.7272 0.6083 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1543(5) 0.7479(4) 0.6957(3) 0.0290(13) Uani 1 1 d . . . . .
H2A H 0.1599 0.8155 0.6955 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1119(4) 0.7019(4) 0.7477(3) 0.0256(12) Uani 1 1 d . . . . .
H3A H 0.0867 0.7372 0.7831 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1070(4) 0.6027(4) 0.7468(3) 0.0239(11) Uani 1 1 d . . . . .
C5 C 0.0633(5) 0.5476(4) 0.8012(3) 0.0275(13) Uani 1 1 d D . . . .
C6 C 0.0655(5) 0.4405(5) 0.7986(3) 0.0296(13) Uani 1 1 d D . . . .
C7 C 0.1104(4) 0.3933(4) 0.7412(3) 0.0239(11) Uani 1 1 d . . . . .
C8 C 0.1211(4) 0.2943(4) 0.7376(3) 0.0265(12) Uani 1 1 d . . . . .
H8A H 0.0996 0.2541 0.7717 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1642(5) 0.2565(4) 0.6825(3) 0.0271(12) Uani 1 1 d . . . . .
H9A H 0.1757 0.1898 0.6794 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1900(4) 0.3162(4) 0.6326(3) 0.0242(12) Uani 1 1 d . . . . .
H10A H 0.2167 0.2887 0.5946 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1423(4) 0.4490(4) 0.6909(3) 0.0209(11) Uani 1 1 d . . . . .
C12 C 0.1425(4) 0.5537(4) 0.6939(3) 0.0219(11) Uani 1 1 d . . . . .
C13 C -0.0113(4) 0.5031(4) 0.5608(3) 0.0266(10) Uani 1 1 d . . . . .
H13A H -0.0065 0.4579 0.5948 0.032 Uiso 1 1 calc R U . . .
C14 C -0.1024(5) 0.5281(5) 0.5385(3) 0.0354(14) Uani 1 1 d . . . . .
H14A H -0.1588 0.5001 0.5568 0.042 Uiso 1 1 calc R U . . .
C15 C -0.1104(5) 0.5936(5) 0.4896(3) 0.0380(15) Uani 1 1 d . . . . .
H15A H -0.1723 0.6123 0.4738 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0257(5) 0.6322(5) 0.4637(3) 0.0336(14) Uani 1 1 d . . . . .
C17 C -0.0281(5) 0.7076(7) 0.4122(4) 0.049(2) Uani 1 1 d D . . . .
C18 C 0.0638(5) 0.7415(5) 0.3835(3) 0.0351(14) Uani 1 1 d D . . . .
C19 C 0.1575(5) 0.7109(5) 0.4145(3) 0.0288(13) Uani 1 1 d . . . . .
C20 C 0.2465(5) 0.7465(5) 0.3944(3) 0.0338(15) Uani 1 1 d . . . . .
H20A H 0.2505 0.7914 0.3601 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3288(5) 0.7152(4) 0.4254(3) 0.0326(14) Uani 1 1 d . . . . .
H21A H 0.3907 0.7388 0.4130 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3209(5) 0.6489(5) 0.4750(3) 0.0284(13) Uani 1 1 d . . . . .
H22A H 0.3784 0.6271 0.4956 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1542(5) 0.6448(4) 0.4640(3) 0.0250(12) Uani 1 1 d . . . . .
C24 C 0.0628(4) 0.6054(4) 0.4881(3) 0.0245(11) Uani 1 1 d . . . . .
C25 C 0.1705(5) 0.3751(4) 0.4509(3) 0.0273(13) Uani 1 1 d . . . . .
H25A H 0.1060 0.3989 0.4519 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1947(5) 0.3049(5) 0.4060(3) 0.0320(14) Uani 1 1 d . . . . .
H26A H 0.1474 0.2822 0.3763 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2872(6) 0.2688(4) 0.4051(3) 0.0306(13) Uani 1 1 d . . . . .
H27A H 0.3039 0.2188 0.3762 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3556(5) 0.3061(4) 0.4465(3) 0.0278(13) Uani 1 1 d . . . . .
C29 C 0.4591(4) 0.2732(4) 0.4470(3) 0.0294(13) Uani 1 1 d D . . . .
C30 C 0.5304(5) 0.3246(5) 0.4890(3) 0.0328(14) Uani 1 1 d D . . . .
C31 C 0.4939(5) 0.3934(4) 0.5384(3) 0.0276(12) Uani 1 1 d . . . . .
C32 C 0.5535(5) 0.4332(5) 0.5851(3) 0.0334(14) Uani 1 1 d . . . . .
H32A H 0.6205 0.4176 0.5870 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5131(4) 0.4964(5) 0.6291(3) 0.0313(12) Uani 1 1 d . . . . .
H33A H 0.5521 0.5240 0.6620 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4154(4) 0.5190(4) 0.6246(3) 0.0269(11) Uani 1 1 d . . . . .
H34A H 0.3884 0.5623 0.6551 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3956(4) 0.4182(4) 0.5371(3) 0.0236(11) Uani 1 1 d . . . . .
C36 C 0.3283(5) 0.3769(4) 0.4898(3) 0.0244(12) Uani 1 1 d . . . . .
Cl1 Cl 0.82575(11) 0.50468(12) 0.70979(7) 0.0368(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15532(10) 0.51477(11) 0.30232(6) 0.0318(3) Uani 1 1 d . . . . .
O7 O 0.8924(6) 0.4285(6) 0.7036(4) 0.082(2) Uiso 1 1 d . . . . .
O8 O 0.7494(6) 0.4852(7) 0.6669(4) 0.091(2) Uiso 1 1 d . . . . .
O9 O 0.7913(6) 0.5031(7) 0.7756(4) 0.100(3) Uiso 1 1 d . . . . .
O10 O 0.8749(6) 0.5904(6) 0.6898(4) 0.083(2) Uiso 1 1 d . . . . .
O11 O 0.1473(4) 0.4235(4) 0.2705(2) 0.0385(11) Uiso 1 1 d . . . . .
O12 O 0.1549(4) 0.5899(4) 0.2547(3) 0.0416(12) Uiso 1 1 d . . . . .
O13 O 0.0747(4) 0.5268(4) 0.3460(2) 0.0432(12) Uiso 1 1 d . . . . .
O14 O 0.2450(3) 0.5175(3) 0.3390(2) 0.0353(9) Uiso 1 1 d . . . . .
N7 N 0.0747(5) 0.8183(5) 0.0724(4) 0.0528(16) Uiso 1 1 d . . . . .
C37 C 0.0829(6) 0.8306(5) 0.1267(4) 0.0417(16) Uiso 1 1 d . . . . .
C38 C 0.0907(8) 0.8450(8) 0.1965(5) 0.066(2) Uiso 1 1 d . . . . .
N8 N 0.5633(5) 0.6505(5) 0.4899(3) 0.0482(16) Uiso 1 1 d . . . . .
C39 C 0.6041(6) 0.5964(5) 0.4608(4) 0.0422(16) Uiso 1 1 d . . . . .
C40 C 0.6554(6) 0.5239(6) 0.4222(4) 0.0508(18) Uiso 1 1 d . . . . .
O1W O -0.1042(16) 0.6863(16) 0.2367(10) 0.110(6) Uiso 0.5 1 d . . P A 1
O2W O -0.135(3) 0.596(3) 0.3127(18) 0.202(14) Uiso 0.5 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 Ru1 N2 95.19(19) . .
N5 Ru1 N6 79.39(18) . .
N2 Ru1 N6 88.80(18) . .
N5 Ru1 N3 95.48(19) . .
N2 Ru1 N3 97.49(19) . .
N6 Ru1 N3 172.26(18) . .
N5 Ru1 N4 87.60(17) . .
N2 Ru1 N4 175.79(19) . .
N6 Ru1 N4 94.82(18) . .
N3 Ru1 N4 79.08(19) . .
N5 Ru1 N1 173.86(19) . .
N2 Ru1 N1 78.68(18) . .
N6 Ru1 N1 100.54(18) . .
N3 Ru1 N1 85.18(18) . .
N4 Ru1 N1 98.51(19) . .
C1 N1 C12 118.0(5) . .
C1 N1 Ru1 127.0(4) . .
C12 N1 Ru1 114.4(4) . .
C10 N2 C11 117.0(5) . .
C10 N2 Ru1 127.8(4) . .
C11 N2 Ru1 115.2(4) . .
C13 N3 C24 118.2(5) . .
C13 N3 Ru1 127.4(4) . .
C24 N3 Ru1 114.4(4) . .
C22 N4 C23 117.9(5) . .
C22 N4 Ru1 127.1(4) . .
C23 N4 Ru1 114.9(4) . .
C36 N5 C25 118.1(5) . .
C36 N5 Ru1 115.3(4) . .
C25 N5 Ru1 126.6(4) . .
C34 N6 C35 118.3(5) . .
C34 N6 Ru1 127.7(4) . .
C35 N6 Ru1 114.0(4) . .
N1 C1 C2 122.2(6) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 119.6(6) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 118.4(6) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
C12 C4 C3 119.4(6) . .
C12 C4 C5 118.9(5) . .
C3 C4 C5 121.7(6) . .
O1 C5 C4 121.8(6) . .
O1 C5 C6 119.4(6) . .
C4 C5 C6 118.8(6) . .
O2 C6 C7 121.0(6) . .
O2 C6 C5 120.3(7) . .
C7 C6 C5 118.6(6) . .
C11 C7 C8 119.3(6) . .
C11 C7 C6 119.0(5) . .
C8 C7 C6 121.7(6) . .
C9 C8 C7 117.9(6) . .
C9 C8 H8A 121.1 . .
C7 C8 H8A 121.1 . .
C10 C9 C8 119.7(5) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
N2 C10 C9 123.1(6) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
N2 C11 C7 122.9(5) . .
N2 C11 C12 114.7(5) . .
C7 C11 C12 122.4(6) . .
N1 C12 C4 122.4(5) . .
N1 C12 C11 115.5(6) . .
C4 C12 C11 122.0(6) . .
N3 C13 C14 122.7(6) . .
N3 C13 H13A 118.7 . .
C14 C13 H13A 118.7 . .
C15 C14 C13 119.3(6) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C14 C15 C16 118.5(6) . .
C14 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
C24 C16 C15 119.7(6) . .
C24 C16 C17 118.3(6) . .
C15 C16 C17 121.9(6) . .
O3 C17 C18 120.3(7) . .
O3 C17 C16 120.2(7) . .
C18 C17 C16 119.6(6) . .
O4 C18 C17 120.6(6) . .
O4 C18 C19 121.3(6) . .
C17 C18 C19 118.1(5) . .
C23 C19 C20 119.5(6) . .
C23 C19 C18 118.6(6) . .
C20 C19 C18 121.8(6) . .
C21 C20 C19 118.2(6) . .
C21 C20 H20A 120.9 . .
C19 C20 H20A 120.9 . .
C20 C21 C22 119.6(6) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
N4 C22 C21 122.4(6) . .
N4 C22 H22A 118.8 . .
C21 C22 H22A 118.8 . .
N4 C23 C19 122.2(6) . .
N4 C23 C24 115.4(5) . .
C19 C23 C24 122.4(6) . .
N3 C24 C16 121.6(6) . .
N3 C24 C23 116.0(5) . .
C16 C24 C23 122.3(6) . .
N5 C25 C26 121.8(6) . .
N5 C25 H25A 119.1 . .
C26 C25 H25A 119.1 . .
C27 C26 C25 119.4(6) . .
C27 C26 H26A 120.3 . .
C25 C26 H26A 120.3 . .
C26 C27 C28 119.2(6) . .
C26 C27 H27A 120.4 . .
C28 C27 H27A 120.4 . .
C27 C28 C36 119.2(6) . .
C27 C28 C29 122.5(6) . .
C36 C28 C29 118.2(6) . .
O5 C29 C30 120.6(6) . .
O5 C29 C28 120.7(6) . .
C30 C29 C28 118.7(5) . .
O6 C30 C31 120.5(6) . .
O6 C30 C29 120.2(6) . .
C31 C30 C29 119.2(5) . .
C32 C31 C35 119.1(6) . .
C32 C31 C30 122.6(6) . .
C35 C31 C30 118.3(6) . .
C33 C32 C31 118.6(6) . .
C33 C32 H32A 120.7 . .
C31 C32 H32A 120.7 . .
C34 C33 C32 119.5(6) . .
C34 C33 H33A 120.3 . .
C32 C33 H33A 120.3 . .
N6 C34 C33 122.6(5) . .
N6 C34 H34A 118.7 . .
C33 C34 H34A 118.7 . .
N6 C35 C31 121.9(6) . .
N6 C35 C36 116.3(5) . .
C31 C35 C36 121.8(5) . .
N5 C36 C28 122.2(6) . .
N5 C36 C35 115.0(5) . .
C28 C36 C35 122.8(6) . .
O8 Cl1 O7 106.4(5) . .
O8 Cl1 O10 109.4(5) . .
O7 Cl1 O10 107.4(5) . .
O8 Cl1 O9 110.4(5) . .
O7 Cl1 O9 106.7(5) . .
O10 Cl1 O9 116.0(5) . .
O13 Cl2 O12 109.9(3) . .
O13 Cl2 O11 109.3(3) . .
O12 Cl2 O11 109.6(3) . .
O13 Cl2 O14 108.9(3) . .
O12 Cl2 O14 110.0(3) . .
O11 Cl2 O14 109.1(3) . .
N7 C37 C38 178.4(9) . .
N8 C39 C40 178.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N5 2.061(5) .
Ru1 N2 2.063(5) .
Ru1 N6 2.067(4) .
Ru1 N3 2.070(5) .
Ru1 N4 2.077(5) .
Ru1 N1 2.078(5) .
N1 C1 1.351(8) .
N1 C12 1.356(8) .
N2 C10 1.347(7) .
N2 C11 1.367(8) .
N3 C13 1.338(7) .
N3 C24 1.361(8) .
N4 C22 1.341(8) .
N4 C23 1.352(8) .
N5 C36 1.348(8) .
N5 C25 1.355(8) .
N6 C34 1.340(7) .
N6 C35 1.356(7) .
O1 C5 1.226(8) .
O2 C6 1.221(8) .
O3 C17 1.233(9) .
O4 C18 1.219(8) .
O5 C29 1.222(8) .
O6 C30 1.228(8) .
C1 C2 1.388(8) .
C1 H1A 0.9500 .
C2 C3 1.384(9) .
C2 H2A 0.9500 .
C3 C4 1.393(8) .
C3 H3A 0.9500 .
C4 C12 1.383(8) .
C4 C5 1.493(9) .
C5 C6 1.503(7) .
C6 C7 1.494(9) .
C7 C11 1.374(8) .
C7 C8 1.398(9) .
C8 C9 1.390(9) .
C8 H8A 0.9500 .
C9 C10 1.377(9) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.468(7) .
C13 C14 1.382(8) .
C13 H13A 0.9500 .
C14 C15 1.372(10) .
C14 H14A 0.9500 .
C15 C16 1.394(10) .
C15 H15A 0.9500 .
C16 C24 1.373(9) .
C16 C17 1.501(10) .
C17 C18 1.477(9) .
C18 C19 1.504(9) .
C19 C23 1.383(9) .
C19 C20 1.387(10) .
C20 C21 1.374(10) .
C20 H20A 0.9500 .
C21 C22 1.389(9) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.462(8) .
C25 C26 1.394(9) .
C25 H25A 0.9500 .
C26 C27 1.371(10) .
C26 H26A 0.9500 .
C27 C28 1.377(10) .
C27 H27A 0.9500 .
C28 C36 1.390(8) .
C28 C29 1.498(9) .
C29 C30 1.497(8) .
C30 C31 1.492(9) .
C31 C32 1.387(9) .
C31 C35 1.398(9) .
C32 C33 1.387(9) .
C32 H32A 0.9500 .
C33 C34 1.386(8) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.466(9) .
Cl1 O8 1.404(9) .
Cl1 O7 1.414(9) .
Cl1 O10 1.440(9) .
Cl1 O9 1.444(9) .
Cl2 O13 1.442(5) .
Cl2 O12 1.443(5) .
Cl2 O11 1.443(5) .
Cl2 O14 1.450(5) .
N7 C37 1.142(10) .
C37 C38 1.464(13) .
N8 C39 1.120(10) .
C39 C40 1.474(11) .
