#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/08/4500861.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_4500861
loop_
_publ_author_name
'Cheung, Eugene Y.'
'Fujii, Kotaro'
'Guo, Fang'
'Harris, Kenneth D. M.'
'Hasebe, Sayoko'
'Kuroda, Reiko'
_publ_section_title
;
 Structural Chemistry of a New Chiral Anhydrous Phase of
 Ru(bipy)3(ClO4)2Established from Powder X-ray Diffraction Analysis
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3313
_journal_paper_doi               10.1021/cg200379h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H24 Cl2 N6 O8 Ru'
_chemical_formula_weight         768.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-11-25T17:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-11-25T17:08  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1535(4)
_cell_length_b                   13.2333(6)
_cell_length_c                   23.7320(13)
_cell_volume                     3188.7(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2009-11-25T17:08|RUX|Kotaro_Fujii|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01672
_pd_meas_2theta_range_max        68.97072
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        3827
_pd_phase_name                   'from C:/data/Rux/Rietveld/1.cif'
_pd_proc_2theta_range_inc        0.01672
_pd_proc_2theta_range_max        69.00616
_pd_proc_2theta_range_min        5.03544
_pd_proc_info_datetime           2009-11-25T17:08:33
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    18967.7     2:    17159.6     3:    18084.2     4:    19731.0    
      5:    24210.3     6:    25701.0     7:    19779.2     8:    20143.8    
      9:    15424.3    10:    16138.4    11:    13441.7    12:    10553.7    
     13:    11169.9    14:    10710.2    15:    9311.01    16:    8440.35    
     17:    8010.10    18:    7071.74    19:    7462.77    20:    7311.40    
     21:    7272.65    22:    7375.49    23:    6608.50    24:    5628.39    
     25:    5205.02    26:    4968.04    27:    4352.52    28:    4145.10    
     29:    4047.16    30:    3877.47    31:    3605.25    32:    3470.81    
     33:    3353.39    34:    3274.69    35:    3243.44    36:    3079.80    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0282
_pd_proc_ls_prof_wR_expected     0.0086
_pd_proc_ls_prof_wR_factor       0.0388
_pd_proc_number_of_points        3827
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.84
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_restraints     266
_refine_ls_R_Fsqd_factor         0.05921
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.361
_reflns_d_resolution_low         11.866
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_total             798
_cod_data_source_file            cg200379h_si_001.cif
_cod_data_source_block           RUX_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (127
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (135 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3188.7(4)
_cod_database_code               4500861
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x+1/2,-y+1/2,-z
3 -x,+y+1/2,-z+1/2
4 -x+1/2,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ru Ru1 0.4827(5) 0.99116(33) 0.35918(18) 1.0 Uiso 0.1681(29) 4
N N2 0.6122(12) 0.8716(7) 0.36617(25) 1.0 Uiso 0.1680(29) 4
C C3 0.5463(14) 0.7891(8) 0.38425(24) 1.0 Uiso 0.1680(29) 4
C C4 0.6121(21) 0.6989(8) 0.39233(29) 1.0 Uiso 0.1680(29) 4
C C5 0.7459(21) 0.6947(11) 0.3815(4) 1.0 Uiso 0.1680(29) 4
C C6 0.8102(15) 0.7798(15) 0.3632(4) 1.0 Uiso 0.1680(29) 4
C C7 0.7417(12) 0.8678(11) 0.35576(28) 1.0 Uiso 0.1680(29) 4
N N8 0.6318(4) 1.0970(4) 0.3545(6) 1.0 Uiso 0.1680(29) 4
C C9 0.6531(8) 1.1374(6) 0.4059(6) 1.0 Uiso 0.1680(29) 4
C C10 0.7488(11) 1.2107(6) 0.4132(9) 1.0 Uiso 0.1680(29) 4
C C11 0.8219(7) 1.2417(5) 0.3671(11) 1.0 Uiso 0.1680(29) 4
C C12 0.7983(7) 1.1993(8) 0.3154(9) 1.0 Uiso 0.1680(29) 4
C C13 0.7027(9) 1.1271(8) 0.3099(7) 1.0 Uiso 0.1680(29) 4
N N14 0.4793(11) 1.0292(8) 0.44367(21) 1.0 Uiso 0.1680(29) 4
C C15 0.5710(11) 1.1009(8) 0.4540(5) 1.0 Uiso 0.1680(29) 4
C C16 0.5876(16) 1.1391(10) 0.5080(6) 1.0 Uiso 0.1680(29) 4
C C17 0.5090(20) 1.1027(13) 0.5513(4) 1.0 Uiso 0.1680(29) 4
C C18 0.4171(17) 1.0303(13) 0.5399(4) 1.0 Uiso 0.1680(29) 4
C C19 0.4035(13) 0.9943(10) 0.4859(5) 1.0 Uiso 0.1680(29) 4
N N20 0.3432(11) 0.8884(9) 0.38640(15) 1.0 Uiso 0.1680(29) 4
C C21 0.4018(14) 0.7978(9) 0.39522(18) 1.0 Uiso 0.1680(29) 4
C C22 0.3291(21) 0.7155(9) 0.41390(20) 1.0 Uiso 0.1680(29) 4
C C23 0.1954(20) 0.7274(13) 0.42347(19) 1.0 Uiso 0.1680(29) 4
C C24 0.1379(13) 0.8199(16) 0.41421(24) 1.0 Uiso 0.1680(29) 4
C C25 0.2131(12) 0.8996(12) 0.39546(30) 1.0 Uiso 0.1680(29) 4
N N26 0.3586(4) 1.1072(5) 0.3352(7) 1.0 Uiso 0.1680(29) 4
C C27 0.3441(8) 1.1076(8) 0.2786(7) 1.0 Uiso 0.1680(29) 4
C C28 0.2654(10) 1.1788(11) 0.2526(8) 1.0 Uiso 0.1680(29) 4
C C29 0.2015(7) 1.2499(8) 0.2853(11) 1.0 Uiso 0.1680(29) 4
C C30 0.2175(6) 1.2481(5) 0.3426(11) 1.0 Uiso 0.1680(29) 4
C C31 0.2965(7) 1.1761(7) 0.3669(8) 1.0 Uiso 0.1680(29) 4
N N32 0.4904(9) 0.9620(9) 0.27366(23) 1.0 Uiso 0.1680(29) 4
C C33 0.4154(10) 1.0291(10) 0.2453(5) 1.0 Uiso 0.1680(29) 4
C C34 0.4049(14) 1.0251(14) 0.1871(5) 1.0 Uiso 0.1680(29) 4
C C35 0.4726(17) 0.9509(17) 0.15774(34) 1.0 Uiso 0.1680(29) 4
C C36 0.5482(15) 0.8836(13) 0.1874(6) 1.0 Uiso 0.1680(29) 4
C C37 0.5559(11) 0.8900(10) 0.2451(5) 1.0 Uiso 0.1680(29) 4
H H38 0.5659(26) 0.6402(9) 0.40552(34) 1.0 Uiso 0.210(4) 4
H H39 0.7936(27) 0.6330(13) 0.3873(5) 1.0 Uiso 0.210(4) 4
H H40 0.9032(15) 0.7778(20) 0.3559(5) 1.0 Uiso 0.210(4) 4
H H41 0.7868(15) 0.9273(14) 0.3429(4) 1.0 Uiso 0.210(4) 4
H H42 0.7641(16) 1.2397(9) 0.4497(10) 1.0 Uiso 0.210(4) 4
H H43 0.8886(9) 1.2926(6) 0.3713(14) 1.0 Uiso 0.210(4) 4
H H44 0.8482(11) 1.2205(12) 0.2831(11) 1.0 Uiso 0.210(4) 4
H H45 0.6860(15) 1.0976(11) 0.2736(6) 1.0 Uiso 0.210(4) 4
H H46 0.6526(17) 1.1901(10) 0.5153(9) 1.0 Uiso 0.210(4) 4
H H47 0.5192(25) 1.1283(17) 0.5889(5) 1.0 Uiso 0.210(4) 4
H H48 0.3621(20) 1.0048(17) 0.5696(6) 1.0 Uiso 0.210(4) 4
H H49 0.3385(12) 0.9435(10) 0.4782(8) 1.0 Uiso 0.210(4) 4
H H50 0.3708(27) 0.6515(9) 0.42027(32) 1.0 Uiso 0.210(4) 4
H H51 0.1434(25) 0.6715(16) 0.43644(26) 1.0 Uiso 0.210(4) 4
H H52 0.0454(13) 0.8290(21) 0.4208(4) 1.0 Uiso 0.210(4) 4
H H53 0.1727(15) 0.9643(14) 0.3895(4) 1.0 Uiso 0.210(4) 4
H H54 0.2556(14) 1.1792(15) 0.2123(9) 1.0 Uiso 0.210(4) 4
H H55 0.1469(9) 1.3003(10) 0.2680(14) 1.0 Uiso 0.210(4) 4
H H56 0.1738(9) 1.2973(7) 0.3658(14) 1.0 Uiso 0.210(4) 4
H H57 0.3074(13) 1.1751(11) 0.4071(8) 1.0 Uiso 0.210(4) 4
H H58 0.3514(16) 1.0733(16) 0.1674(7) 1.0 Uiso 0.210(4) 4
H H59 0.4518(33) 0.9380(25) 0.1189(4) 1.0 Uiso 0.210(4) 4
H H60 0.5960(18) 0.8318(15) 0.1678(8) 1.0 Uiso 0.210(4) 4
H H61 0.6095(11) 0.8425(9) 0.2654(8) 1.0 Uiso 0.210(4) 4
Cl Cl62 -0.0029(13) 1.4837(12) 0.28031(34) 1.0 Uiso 0.174(5) 4
O O63 -0.056(4) 1.520(4) 0.2292(9) 1.0 Uiso 0.174(5) 4
O O64 0.071(4) 1.3982(22) 0.2682(18) 1.0 Uiso 0.174(5) 4
O O65 0.0781(32) 1.5568(30) 0.3047(21) 1.0 Uiso 0.174(5) 4
O O66 -0.1037(33) 1.460(4) 0.3180(16) 1.0 Uiso 0.174(5) 4
Cl Cl67 0.4454(11) 0.4746(9) 0.50481(32) 1.0 Uiso 0.174(5) 4
O O68 0.490(5) 0.4901(34) 0.5627(8) 1.0 Uiso 0.174(5) 4
O O69 0.3435(32) 0.4026(28) 0.5047(20) 1.0 Uiso 0.174(5) 4
O O70 0.396(4) 0.5681(24) 0.4824(17) 1.0 Uiso 0.174(5) 4
O O71 0.5508(34) 0.4381(29) 0.4704(15) 1.0 Uiso 0.174(5) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_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
Ru 4.0 0.000 0.000 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756
94.2928 5.37874 International_Tables_Vol_C
N 24.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 120.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 96.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
Cl 8.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
O 32.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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
N2 Ru1 N8 93.3(4) 1_555 1_555 n
N2 Ru1 N14 96.85(23) 1_555 1_555 n
N2 Ru1 N20 84.7(5) 1_555 1_555 n
N2 Ru1 N26 168.6(5) 1_555 1_555 n
N2 Ru1 N32 84.9(4) 1_555 1_555 n
N8 Ru1 N14 84.2(6) 1_555 1_555 n
N8 Ru1 N20 164.9(5) 1_555 1_555 n
N8 Ru1 N26 85.89(23) 1_555 1_555 n
N8 Ru1 N32 92.6(5) 1_555 1_555 n
N14 Ru1 N20 81.1(5) 1_555 1_555 n
N14 Ru1 N26 94.3(5) 1_555 1_555 n
N14 Ru1 N32 176.5(5) 1_555 1_555 n
N20 Ru1 N26 99.0(4) 1_555 1_555 n
N20 Ru1 N32 102.12(22) 1_555 1_555 n
N26 Ru1 N32 83.8(6) 1_555 1_555 n
Ru1 N2 C3 109.2(6) 1_555 1_555 n
Ru1 N2 C7 129.8(7) 1_555 1_555 n
C3 N2 C7 120.98(34) 1_555 1_555 n
N2 C3 C4 120.19(33) 1_555 1_555 n
N2 C3 C21 118.7(5) 1_555 1_555 n
C4 C3 C21 121.1(5) 1_555 1_555 n
C3 C4 C5 118.95(23) 1_555 1_555 n
C3 C4 H38 120.52(19) 1_555 1_555 n
C5 C4 H38 120.53(19) 1_555 1_555 n
C4 C5 C6 119.53(22) 1_555 1_555 n
C4 C5 H39 120.22(19) 1_555 1_555 n
C6 C5 H39 120.24(19) 1_555 1_555 n
C5 C6 C7 119.80(22) 1_555 1_555 n
C5 C6 H40 120.12(19) 1_555 1_555 n
C7 C6 H40 120.07(19) 1_555 1_555 n
N2 C7 C6 120.54(24) 1_555 1_555 n
N2 C7 H41 119.73(19) 1_555 1_555 n
C6 C7 H41 119.73(20) 1_555 1_555 n
Ru1 N8 C9 109.7(7) 1_555 1_555 n
Ru1 N8 C13 129.6(7) 1_555 1_555 n
C9 N8 C13 120.68(34) 1_555 1_555 n
N8 C9 C10 120.26(33) 1_555 1_555 n
N8 C9 C15 118.3(5) 1_555 1_555 n
C10 C9 C15 121.5(5) 1_555 1_555 n
C9 C10 C11 119.02(23) 1_555 1_555 n
C9 C10 H42 120.49(19) 1_555 1_555 n
C11 C10 H42 120.49(19) 1_555 1_555 n
C10 C11 C12 119.49(22) 1_555 1_555 n
C10 C11 H43 120.25(19) 1_555 1_555 n
C12 C11 H43 120.26(19) 1_555 1_555 n
C11 C12 C13 119.74(22) 1_555 1_555 n
C11 C12 H44 120.14(19) 1_555 1_555 n
C13 C12 H44 120.12(19) 1_555 1_555 n
N8 C13 C12 120.81(24) 1_555 1_555 n
N8 C13 H45 119.59(19) 1_555 1_555 n
C12 C13 H45 119.59(19) 1_555 1_555 n
Ru1 N14 C15 109.6(6) 1_555 1_555 n
Ru1 N14 C19 130.4(7) 1_555 1_555 n
C15 N14 C19 119.93(35) 1_555 1_555 n
C9 C15 N14 118.1(5) 1_555 1_555 n
C9 C15 C16 121.4(5) 1_555 1_555 n
N14 C15 C16 120.49(34) 1_555 1_555 n
C15 C16 C17 119.17(23) 1_555 1_555 n
C15 C16 H46 120.42(19) 1_555 1_555 n
C17 C16 H46 120.42(19) 1_555 1_555 n
C16 C17 C18 119.44(22) 1_555 1_555 n
C16 C17 H47 120.29(19) 1_555 1_555 n
C18 C17 H47 120.27(19) 1_555 1_555 n
C17 C18 C19 119.78(22) 1_555 1_555 n
C17 C18 H48 120.09(19) 1_555 1_555 n
C19 C18 H48 120.12(19) 1_555 1_555 n
N14 C19 C18 121.20(24) 1_555 1_555 n
N14 C19 H49 119.40(19) 1_555 1_555 n
C18 C19 H49 119.40(19) 1_555 1_555 n
Ru1 N20 C21 109.2(6) 1_555 1_555 n
Ru1 N20 C25 130.6(7) 1_555 1_555 n
C21 N20 C25 120.21(34) 1_555 1_555 n
C3 C21 N20 118.2(5) 1_555 1_555 n
C3 C21 C22 121.2(5) 1_555 1_555 n
N20 C21 C22 120.63(33) 1_555 1_555 n
C21 C22 C23 119.00(23) 1_555 1_555 n
C21 C22 H50 120.51(19) 1_555 1_555 n
C23 C22 H50 120.50(19) 1_555 1_555 n
C22 C23 C24 119.43(22) 1_555 1_555 n
C22 C23 H51 120.28(19) 1_555 1_555 n
C24 C23 H51 120.30(19) 1_555 1_555 n
C23 C24 C25 119.91(22) 1_555 1_555 n
C23 C24 H52 120.06(19) 1_555 1_555 n
C25 C24 H52 120.03(19) 1_555 1_555 n
N20 C25 C24 120.83(24) 1_555 1_555 n
N20 C25 H53 119.58(19) 1_555 1_555 n
C24 C25 H53 119.58(19) 1_555 1_555 n
Ru1 N26 C27 110.0(6) 1_555 1_555 n
Ru1 N26 C31 129.7(7) 1_555 1_555 n
C27 N26 C31 120.27(35) 1_555 1_555 n
N26 C27 C28 120.70(33) 1_555 1_555 n
N26 C27 C33 118.1(5) 1_555 1_555 n
C28 C27 C33 121.2(5) 1_555 1_555 n
C27 C28 C29 118.95(23) 1_555 1_555 n
C27 C28 H54 120.52(19) 1_555 1_555 n
C29 C28 H54 120.53(19) 1_555 1_555 n
C28 C29 C30 119.41(22) 1_555 1_555 n
C28 C29 H55 120.29(19) 1_555 1_555 n
C30 C29 H55 120.30(19) 1_555 1_555 n
C29 C30 C31 119.87(22) 1_555 1_555 n
C29 C30 H56 120.07(19) 1_555 1_555 n
C31 C30 H56 120.06(19) 1_555 1_555 n
N26 C31 C30 120.80(24) 1_555 1_555 n
N26 C31 H57 119.59(19) 1_555 1_555 n
C30 C31 H57 119.61(19) 1_555 1_555 n
Ru1 N32 C33 110.2(6) 1_555 1_555 n
Ru1 N32 C37 130.2(7) 1_555 1_555 n
C33 N32 C37 119.62(35) 1_555 1_555 n
C27 C33 N32 117.8(5) 1_555 1_555 n
C27 C33 C34 121.1(5) 1_555 1_555 n
N32 C33 C34 121.00(34) 1_555 1_555 n
C33 C34 C35 119.35(25) 1_555 1_555 n
C33 C34 H58 120.32(20) 1_555 1_555 n
C35 C34 H58 120.33(20) 1_555 1_555 n
C34 C35 C36 118.66(30) 1_555 1_555 n
C34 C35 H59 119.98(22) 1_555 1_555 n
C36 C35 H59 119.97(22) 1_555 1_555 n
C35 C36 C37 120.23(24) 1_555 1_555 n
C35 C36 H60 119.88(19) 1_555 1_555 n
C37 C36 H60 119.89(19) 1_555 1_555 n
N32 C37 C36 121.15(24) 1_555 1_555 n
N32 C37 H61 119.42(19) 1_555 1_555 n
C36 C37 H61 119.43(20) 1_555 1_555 n
O63 Cl62 O64 107.9(6) 1_555 1_555 n
O63 Cl62 O65 110.3(6) 1_555 1_555 n
O63 Cl62 O66 110.3(6) 1_555 1_555 n
O64 Cl62 O65 109.3(6) 1_555 1_555 n
O64 Cl62 O66 110.2(6) 1_555 1_555 n
O65 Cl62 O66 108.9(6) 1_555 1_555 n
O68 Cl67 O69 109.0(6) 1_555 1_555 n
O68 Cl67 O70 109.6(6) 1_555 1_555 n
O68 Cl67 O71 110.5(6) 1_555 1_555 n
O69 Cl67 O70 109.0(6) 1_555 1_555 n
O69 Cl67 O71 108.7(6) 1_555 1_555 n
O70 Cl67 O71 109.9(6) 1_555 1_555 n
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 2.0637(22) 1_555 n
Ru1 N8 2.0654(22) 1_555 n
Ru1 N14 2.0676(22) 1_555 n
Ru1 N20 2.0666(22) 1_555 n
Ru1 N26 2.0659(22) 1_555 n
Ru1 N32 2.0676(22) 1_555 n
N2 Ru1 2.0637(22) 1_555 n
N2 C3 1.351(4) 1_555 n
N2 C7 1.338(4) 1_555 n
C3 N2 1.351(4) 1_555 n
C3 C4 1.381(4) 1_555 n
C3 C21 1.494(4) 1_555 n
C4 C3 1.381(4) 1_555 n
C4 C5 1.383(4) 1_555 n
C4 H38 0.9600(11) 1_555 n
C5 C4 1.383(4) 1_555 n
C5 C6 1.373(4) 1_555 n
C5 H39 0.9600(11) 1_555 n
C6 C5 1.373(4) 1_555 n
C6 C7 1.368(4) 1_555 n
C6 H40 0.9600(11) 1_555 n
C7 N2 1.338(4) 1_555 n
C7 C6 1.368(4) 1_555 n
C7 H41 0.9600(11) 1_555 n
N8 C9 1.350(4) 1_555 n
N8 C13 1.340(4) 1_555 n
C9 N8 1.350(4) 1_555 n
C9 C10 1.383(4) 1_555 n
C9 C15 1.495(4) 1_555 n
C10 C9 1.383(4) 1_555 n
C10 C11 1.385(4) 1_555 n
C10 H42 0.9600(11) 1_555 n
C11 C10 1.385(4) 1_555 n
C11 C12 1.370(4) 1_555 n
C11 H43 0.9600(11) 1_555 n
C12 C11 1.370(4) 1_555 n
C12 C13 1.369(4) 1_555 n
C12 H44 0.9600(11) 1_555 n
C13 N8 1.340(4) 1_555 n
C13 C12 1.369(4) 1_555 n
C13 H45 0.9600(11) 1_555 n
N14 C15 1.352(4) 1_555 n
N14 C19 1.346(4) 1_555 n
C15 C9 1.495(4) 1_555 n
C15 N14 1.352(4) 1_555 n
C15 C16 1.387(4) 1_555 n
C16 C15 1.387(4) 1_555 n
C16 C17 1.386(4) 1_555 n
C16 H46 0.9600(11) 1_555 n
C17 C16 1.386(4) 1_555 n
C17 C18 1.364(4) 1_555 n
C17 H47 0.9600(11) 1_555 n
C18 C17 1.364(4) 1_555 n
C18 C19 1.374(4) 1_555 n
C18 H48 0.9600(11) 1_555 n
C19 N14 1.346(4) 1_555 n
C19 C18 1.374(4) 1_555 n
C19 H49 0.9600(11) 1_555 n
N20 C21 1.355(4) 1_555 n
N20 C25 1.346(4) 1_555 n
C21 C3 1.494(4) 1_555 n
C21 N20 1.355(4) 1_555 n
C21 C22 1.389(4) 1_555 n
C22 C21 1.389(4) 1_555 n
C22 C23 1.385(4) 1_555 n
C22 H50 0.9600(11) 1_555 n
C23 C22 1.385(4) 1_555 n
C23 C24 1.374(4) 1_555 n
C23 H51 0.9600(11) 1_555 n
C24 C23 1.374(4) 1_555 n
C24 C25 1.376(4) 1_555 n
C24 H52 0.9600(11) 1_555 n
C25 N20 1.346(4) 1_555 n
C25 C24 1.376(4) 1_555 n
C25 H53 0.9601(11) 1_555 n
N26 C27 1.351(4) 1_555 n
N26 C31 1.340(4) 1_555 n
C27 N26 1.351(4) 1_555 n
C27 C28 1.382(4) 1_555 n
C27 C33 1.493(4) 1_555 n
C28 C27 1.382(4) 1_555 n
C28 C29 1.381(4) 1_555 n
C28 H54 0.9600(11) 1_555 n
C29 C28 1.381(4) 1_555 n
C29 C30 1.371(4) 1_555 n
C29 H55 0.9600(11) 1_555 n
C30 C29 1.371(4) 1_555 n
C30 C31 1.372(4) 1_555 n
C30 H56 0.9600(11) 1_555 n
C31 N26 1.340(4) 1_555 n
C31 C30 1.372(4) 1_555 n
C31 H57 0.9600(11) 1_555 n
N32 C33 1.350(4) 1_555 n
N32 C37 1.344(4) 1_555 n
N32 H61 1.999(4) 1_555 n
C33 C27 1.493(4) 1_555 n
C33 N32 1.350(4) 1_555 n
C33 C34 1.385(4) 1_555 n
C34 C33 1.385(4) 1_555 n
C34 C35 1.387(4) 1_555 n
C34 H58 0.9600(11) 1_555 n
C35 C34 1.387(4) 1_555 n
C35 C36 1.371(4) 1_555 n
C35 H59 0.9600(11) 1_555 n
C36 C35 1.371(4) 1_555 n
C36 C37 1.375(4) 1_555 n
C36 H60 0.9600(11) 1_555 n
C37 N32 1.344(4) 1_555 n
C37 C36 1.375(4) 1_555 n
C37 H61 0.9600(11) 1_555 n
Cl62 O63 1.411(10) 1_555 n
Cl62 O64 1.389(11) 1_555 n
Cl62 O65 1.396(11) 1_555 n
Cl62 O66 1.396(11) 1_555 n
O63 Cl62 1.411(10) 1_555 n
O64 H55 1.507(23) 1_555 n
O64 Cl62 1.389(11) 1_555 n
O65 Cl62 1.396(11) 1_555 n
O66 Cl62 1.396(11) 1_555 n
Cl67 O68 1.462(10) 1_555 n
Cl67 O69 1.406(11) 1_555 n
Cl67 O70 1.437(11) 1_555 n
Cl67 O71 1.431(11) 1_555 n
O68 Cl67 1.462(10) 1_555 n
O69 Cl67 1.406(11) 1_555 n
O70 Cl67 1.437(11) 1_555 n
O71 Cl67 1.431(11) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
18505.0 0.0000540 18967.69922 18967.80078
18864.0 0.0000530 18951.15430 18951.25391
18723.0 0.0000534 18934.60938 18934.70703
18865.0 0.0000530 18918.06445 18918.16211
18848.0 0.0000531 18901.52148 18901.61523
18916.0 0.0000529 18884.97656 18885.06836
18561.0 0.0000539 18868.43164 18868.52148
18764.0 0.0000533 18851.88477 18851.97461
18437.0 0.0000542 18835.34180 18835.42773
19005.0 0.0000526 18818.79688 18818.88281
18741.0 0.0000534 18802.25195 18802.33594
18703.0 0.0000535 18785.70703 18785.78906
18710.0 0.0000534 18769.16211 18769.24219
18627.0 0.0000537 18752.61719 18752.69531
18737.0 0.0000534 18736.07227 18736.14844
18822.0 0.0000531 18719.52930 18719.60156
18919.0 0.0000529 18702.98438 18703.05664
18556.0 0.0000539 18686.43945 18686.50977
18740.0 0.0000534 18669.89453 18669.96289
18611.0 0.0000537 18653.34961 18653.41602
18887.0 0.0000529 18636.80469 18636.86914
18607.0 0.0000537 18620.25977 18620.32422
18488.0 0.0000541 18603.71680 18603.77734
18832.0 0.0000531 18587.17188 18587.23047
18663.0 0.0000536 18570.62695 18570.68359
18363.0 0.0000545 18554.08203 18554.13672
18645.0 0.0000536 18537.53711 18537.58984
18613.0 0.0000537 18520.99219 18521.04492
18456.0 0.0000542 18504.44727 18504.49805
18900.0 0.0000529 18487.90234 18487.95117
18782.0 0.0000532 18471.35742 18471.40430
18483.0 0.0000541 18454.81250 18454.85742
18752.0 0.0000533 18438.26758 18438.31055
18596.0 0.0000538 18421.72461 18421.76563
18402.0 0.0000543 18405.17969 18405.21875
18586.0 0.0000538 18388.63477 18388.67188
18556.0 0.0000539 18372.08984 18372.12500
18657.0 0.0000536 18355.54492 18355.57813
18622.0 0.0000537 18339.00000 18339.03125
18305.0 0.0000546 18322.45508 18322.48633
18489.0 0.0000541 18305.91211 18305.93945
18198.0 0.0000550 18289.36719 18289.39258
18544.0 0.0000539 18272.82227 18272.84570
18450.0 0.0000542 18256.27734 18256.29883
18329.0 0.0000546 18239.73242 18239.75195
18385.0 0.0000544 18223.18750 18223.20703
18382.0 0.0000544 18206.64258 18206.66016
17940.0 0.0000557 18190.09766 18190.11328
18321.0 0.0000546 18173.55273 18173.56641
18154.0 0.0000551 18157.00977 18157.01953
18027.0 0.0000555 18140.46484 18140.47461
18216.0 0.0000549 18123.91992 18123.92773
18163.0 0.0000551 18107.37500 18107.38086
17973.0 0.0000556 18090.83008 18090.83398
18065.0 0.0000554 18074.28516 18074.28711
18031.0 0.0000555 18057.74023 18057.74023
18094.0 0.0000553 18041.19531 18041.19336
18036.0 0.0000554 18024.65039 18024.64844
17991.0 0.0000556 18008.10742 18008.10156
18122.0 0.0000552 17991.56250 17991.55469
17948.0 0.0000557 17975.01758 17975.00781
17904.0 0.0000559 17958.47266 17958.46094
17758.0 0.0000563 17941.92773 17941.91406
17901.0 0.0000559 17925.38281 17925.36914
17850.0 0.0000560 17908.83789 17908.82227
17829.0 0.0000561 17892.29297 17892.27539
17856.0 0.0000560 17875.74805 17875.72852
17947.0 0.0000557 17859.20508 17859.18359
17614.0 0.0000568 17842.66016 17842.63672
17784.0 0.0000562 17826.11523 17826.08984
17685.0 0.0000565 17809.57031 17809.54297
17628.0 0.0000567 17793.02539 17792.99609
17562.0 0.0000569 17776.48047 17776.44922
17671.0 0.0000566 17759.93555 17759.90234
17830.0 0.0000561 17743.39063 17743.35547
17607.0 0.0000568 17726.84570 17726.81055
17598.0 0.0000568 17710.30273 17710.26367
17390.0 0.0000575 17693.75781 17693.71680
17616.0 0.0000568 17677.21289 17677.16992
17594.0 0.0000568 17660.66797 17660.62305
17527.0 0.0000571 17644.12305 17644.07617
17696.0 0.0000565 17627.57813 17627.53125
17701.0 0.0000565 17611.03320 17610.98438
17337.0 0.0000577 17594.48828 17594.43750
17571.0 0.0000569 17577.94336 17577.89063
17482.0 0.0000572 17561.40039 17561.34570
17452.0 0.0000573 17544.85547 17544.79883
17555.0 0.0000570 17528.31055 17528.25195
17394.0 0.0000575 17511.76563 17511.70508
17329.0 0.0000577 17495.22070 17495.15820
17421.0 0.0000574 17478.67578 17478.61133
17208.0 0.0000581 17462.13086 17462.06641
17326.0 0.0000577 17445.58594 17445.51953
17273.0 0.0000579 17429.04297 17428.97266
17297.0 0.0000578 17412.49805 17412.42578
17537.0 0.0000570 17395.95313 17395.87891
17595.0 0.0000568 17379.40820 17379.33203
17411.0 0.0000574 17362.86328 17362.78516
17318.0 0.0000577 17346.31836 17346.24023
17238.0 0.0000580 17329.77344 17329.69336
17503.0 0.0000571 17313.22852 17365.91797
17522.0 0.0000571 17296.68359 17352.27344
17258.0 0.0000579 17280.13867 17338.88086
17367.0 0.0000576 17263.59570 17325.77539
17312.0 0.0000578 17247.05078 17312.99219
17231.0 0.0000580 17230.50586 17300.57422
17188.0 0.0000582 17213.96094 17288.57617
17359.0 0.0000576 17197.41602 17277.05664
17481.0 0.0000572 17180.87109 17266.09375
17246.0 0.0000580 17164.32617 17255.77734
17255.0 0.0000580 17165.64258 17264.07813
17497.0 0.0000572 17174.10352 17280.42383
17398.0 0.0000575 17182.56250 17297.84570
17590.0 0.0000569 17191.02344 17316.57617
17522.0 0.0000571 17199.48438 17336.92383
17486.0 0.0000572 17207.94531 17359.32813
17586.0 0.0000569 17216.40430 17384.48633
17962.0 0.0000557 17224.86523 17413.64063
17575.0 0.0000569 17233.32617 17449.05469
17920.0 0.0000558 17241.78711 17494.52344
17835.0 0.0000561 17250.24609 17555.41602
17802.0 0.0000562 17258.70703 17637.82227
18023.0 0.0000555 17267.16797 17745.58203
18061.0 0.0000554 17275.62695 17879.90625
18264.0 0.0000548 17284.08789 18031.22266
18016.0 0.0000555 17292.54883 18218.91406
18181.0 0.0000550 17301.00977 18431.36133
18222.0 0.0000549 17309.46875 18645.79297
18600.0 0.0000538 17317.92969 18897.81250
18722.0 0.0000534 17326.39063 19189.21484
19099.0 0.0000524 17334.84961 19478.87891
19402.0 0.0000515 17343.31055 19820.07813
19527.0 0.0000512 17351.77148 20220.39844
19854.0 0.0000504 17360.23242 20634.15234
20434.0 0.0000489 17368.69141 21139.77930
20880.0 0.0000479 17377.15234 21726.16406
21510.0 0.0000465 17385.61328 22391.88281
22442.0 0.0000446 17394.07422 23228.68945
23087.0 0.0000433 17402.53320 24228.67383
24849.0 0.0000402 17410.99414 25491.04102
26301.0 0.0000380 17419.45508 27007.48828
28054.0 0.0000356 17427.91406 28662.87891
29787.0 0.00003357 17436.37500 30054.72852
30818.0 0.00003245 17444.83594 30458.66016
30360.0 0.00003294 17453.29688 29142.84375
28310.0 0.0000353 17461.75586 26434.03711
25736.0 0.0000389 17470.21680 23646.36328
22955.0 0.0000436 17478.67773 21574.30078
20956.0 0.0000477 17487.13672 20297.69727
20130.0 0.0000497 17495.59766 19614.07422
19332.0 0.0000517 17504.05859 19294.55859
19511.0 0.0000513 17512.51758 19187.43750
19799.0 0.0000505 17520.97852 19225.84375
20055.0 0.0000499 17529.43945 19380.64063
20401.0 0.0000490 17537.90039 19578.98438
20286.0 0.0000493 17546.35938 19642.14648
19912.0 0.0000502 17554.82031 19368.70117
19402.0 0.0000515 17563.28125 18835.31055
18485.0 0.0000541 17571.74219 18354.24219
18035.0 0.0000554 17580.20117 18065.24023
18277.0 0.0000547 17588.66211 17930.24414
17880.0 0.0000559 17597.12305 17871.07227
18067.0 0.0000553 17605.58203 17840.36719
17963.0 0.0000557 17614.04297 17820.68945
17902.0 0.0000559 17622.50391 17806.83984
17631.0 0.0000567 17630.96484 17796.93359
17799.0 0.0000562 17639.42383 17789.95898
17701.0 0.0000565 17647.88477 17785.25586
17919.0 0.0000558 17656.34570 17782.35156
17621.0 0.0000568 17664.80469 17780.90234
17903.0 0.0000559 17673.26563 17780.65039
17646.0 0.0000567 17681.72656 17781.39844
17803.0 0.0000562 17690.18750 17782.98828
17721.0 0.0000564 17698.64648 17785.29297
17721.0 0.0000564 17707.10742 17788.21680
17353.0 0.0000576 17715.56836 17791.67188
17758.0 0.0000563 17724.02930 17795.58789
17599.0 0.0000568 17732.48828 17799.91211
17634.0 0.0000567 17740.94922 17804.59375
17706.0 0.0000565 17749.41016 17809.59180
17575.0 0.0000569 17757.87109 17814.86914
17630.0 0.0000567 17766.33008 17820.39844
17388.0 0.0000575 17774.79102 17826.15234
17620.0 0.0000568 17783.25195 17832.10742
17482.0 0.0000572 17791.71094 17838.24414
17586.0 0.0000569 17800.17188 17800.07227
17657.0 0.0000566 17808.63281 17808.53320
17705.0 0.0000565 17817.09375 17816.99414
17735.0 0.0000564 17825.55273 17825.45313
17741.0 0.0000564 17834.01367 17833.91406
17639.0 0.0000567 17842.47461 17842.37500
17503.0 0.0000571 17850.93359 17850.83398
17753.0 0.0000563 17859.39453 17859.29492
17601.0 0.0000568 17867.85547 17867.75586
17737.0 0.0000564 17876.31445 17876.21484
17690.0 0.0000565 17884.77539 17884.67578
17508.0 0.0000571 17893.23633 17893.13672
17797.0 0.0000562 17901.69727 17901.59766
17587.0 0.0000569 17910.15625 17910.05664
17589.0 0.0000569 17918.61719 17918.51758
17744.0 0.0000564 17927.07813 17926.97852
17526.0 0.0000571 17935.53906 17935.43945
17666.0 0.0000566 17943.99805 17943.89844
17722.0 0.0000564 17952.45898 17952.35938
17733.0 0.0000564 17960.91992 17960.82031
17724.0 0.0000564 17969.37891 17969.27930
18064.0 0.0000554 17977.83984 17977.74023
17791.0 0.0000562 17986.30078 17986.20117
17836.0 0.0000561 17994.76172 17994.66211
17958.0 0.0000557 18003.22070 18003.12109
17962.0 0.0000557 18011.68164 18011.58203
17897.0 0.0000559 18020.14258 18020.04297
17926.0 0.0000558 18028.60156 18028.50195
17747.0 0.0000563 18037.06250 18036.96289
17721.0 0.0000564 18045.52344 18045.42383
17847.0 0.0000560 18053.98438 18053.88477
17926.0 0.0000558 18062.44336 18062.34375
17816.0 0.0000561 18070.90430 18070.80469
18002.0 0.0000555 18079.36523 18079.26563
17941.0 0.0000557 18090.65820 18090.55859
18141.0 0.0000551 18105.72656 18105.62695
18189.0 0.0000550 18120.79492 18430.12500
17959.0 0.0000557 18135.86328 18461.35352
18180.0 0.0000550 18150.93359 18493.89844
18106.0 0.0000552 18166.00195 18527.91016
18204.0 0.0000549 18181.07031 18563.56055
18355.0 0.0000545 18196.13867 18601.04492
18286.0 0.0000547 18211.20703 18640.59766
18275.0 0.0000547 18226.27734 18682.48438
18264.0 0.0000548 18241.34570 18727.02148
18671.0 0.0000536 18256.41406 18774.57422
18346.0 0.0000545 18271.48242 18825.58594
18621.0 0.0000537 18286.55078 18880.58203
18596.0 0.0000538 18301.61914 18940.19727
18733.0 0.0000534 18316.68750 19005.20117
19173.0 0.0000522 18331.75781 19076.54297
19172.0 0.0000522 18346.82617 19155.39648
19312.0 0.0000518 18361.89453 19243.25000
19390.0 0.0000516 18376.96289 19341.99414
19682.0 0.0000508 18392.03320 19454.11523
19915.0 0.0000502 18407.10156 19582.95703
20091.0 0.0000498 18422.16992 19733.37500
20537.0 0.0000487 18437.23828 19913.13477
20759.0 0.0000482 18452.30859 20135.78906
21455.0 0.0000466 18467.37695 20425.13281
22088.0 0.0000453 18482.44531 20819.34180
22987.0 0.0000435 18497.51367 21371.17969
23116.0 0.0000433 18512.58203 22140.99023
24154.0 0.0000414 18527.65039 23172.20117
25342.0 0.0000395 18542.72070 24443.87305
26565.0 0.0000376 18557.78906 25949.01367
27698.0 0.0000361 18572.85742 27844.56250
29138.0 0.00003432 18587.92578 30123.32813
30940.0 0.00003232 18602.99414 32531.14258
33842.0 0.00002955 18618.06445 35303.71484
36550.0 0.00002736 18633.13281 38744.70703
39967.0 0.00002502 18648.20117 42519.47266
44192.0 0.00002263 18663.26953 46928.38672
50374.0 0.00001985 18678.33984 52557.63281
57564.0 0.00001737 18693.40820 59218.46484
67059.0 0.00001491 18708.47656 67496.28906
77739.0 0.00001286 18723.54492 77372.03906
89065.0 0.00001123 18738.61328 87637.95313
96917.0 0.00001032 18753.68359 95927.61719
98363.0 0.00001017 18768.75195 98576.82031
90608.0 0.00001104 18783.82031 90217.72656
76794.0 0.00001302 18798.88867 73885.92969
60290.0 0.00001659 18813.95898 56979.11719
45949.0 0.00002176 18829.02734 43987.92188
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3193.0 . . .
loop_
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_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144531
