#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:00:21 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572165.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_1572165
loop_
_publ_author_name
'Madron du Vigné, Adrien'
'Cramer, Nicolai'
_publ_section_title
;
 Streamlined synthetic assembly of α-chiral CAAC ligands and
 catalytic performance of their copper and ruthenium complexes.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13864
_journal_page_last               13871
_journal_paper_doi               10.1039/d4sc04278f
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C36 H45 Cl2 N O Ru, 2[C6H12]'
_chemical_formula_sum            'C48 H69 Cl2 N O Ru'
_chemical_formula_weight         848.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.441(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5489(9)
_cell_length_b                   8.9270(4)
_cell_length_c                   27.5267(11)
_cell_measurement_reflns_used    19113
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.3700
_cell_measurement_theta_min      2.4920
_cell_volume                     4298.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  53.00   0.50    4.00    --   20.00  67.00 -29.64   54
  2  ω     50.00  76.00   0.50    4.00    --   36.00  59.00 -33.75   52
  3  ω     43.00  68.00   0.50    4.00    --   40.00  73.00 -79.74   50
  4  ω     60.00  87.00   0.50    4.00    --   56.00  75.00 -87.12   54
  5  ω     11.00  37.00   0.50    4.00    --   59.19 -30.00 120.00   52
  6  ω     11.00  37.00   0.50    4.00    --   59.19 -30.00-180.00   52
  7  ω     10.00  36.00   0.50    4.00    --   59.19 -30.00  90.00   52
  8  ω     10.00  35.00   0.50    4.00    --   59.19 -30.00 -60.00   50
  9  ω   -108.00 -71.00   0.50    4.00    --  -60.00 -39.00 -88.43   74
 10  ω    -89.00 -63.00   0.50    4.00    --  -62.05 -30.00-180.00   52
 11  ω   -109.00 -82.00   0.50    4.00    --  -62.05 -30.00 120.00   54
 12  ω   -105.00 -76.00   0.50    4.00    --  -64.00 -67.00-101.28   58
 13  ω   -101.00 -73.00   0.50    4.00    --  -68.00 -75.00 -30.16   56
 14  ω   -116.00 -85.00   0.50    4.00    --  -71.12 -30.00  30.00   62
 15  ω     34.00 101.00   0.50    4.00    --   71.94   0.00-180.00  134
 16  ω     32.00  64.00   0.50    4.00    --   71.94 -95.00 -60.00   64
 17  ω     34.00  80.00   0.50    4.00    --   71.94 -95.00 120.00   92
 18  ω     74.00  99.00   0.50    4.00    --   71.94  30.00 -90.00   50
 19  ω     32.00  77.00   0.50    4.00    --   71.94 -95.00   0.00   90
 20  ω   -106.00 -75.00   0.50    4.00    --  -72.00 -73.00-108.87   62
 21  ω     51.00  80.00   0.50    4.00    --   73.16 -95.00-150.00   58
 22  ω     33.00  58.00   0.50    4.00    --   73.16 -95.00  90.00   50
 23  ω   -125.00 -81.00   0.50    4.00    --  -75.55 -30.00  30.00   88
 24  ω   -121.00 -78.00   0.50    4.00    --  -75.55-125.00-150.00   86
 25  ω   -119.00 -90.00   0.50    4.00    --  -75.55-125.00 -60.00   58
 26  ω    -55.00 -30.00   0.50    4.00    --  -75.55 125.00  30.00   50
 27  ω   -120.00 -95.00   0.50    4.00    --  -75.55-125.00 -30.00   50
 28  ω   -120.00 -42.00   0.50    4.00    --  -75.55 -15.00 -60.00  156
 29  ω   -106.00 -79.00   0.50    4.00    --  -76.57 -76.00 -36.36   54
 30  ω   -120.00 -85.00   0.50    4.00    --  -76.57 -51.00 -82.01   70
 31  ω     93.00 126.00   0.50    4.00    --   81.20  30.00-150.00   66
 32  ω     45.00 112.00   0.50    4.00    --   81.20-125.00-180.00  134
 33  ω     97.00 127.00   0.50    4.00    --   81.20 125.00-120.00   60
 34  ω     91.00 127.00   0.50    4.00    --   81.20 125.00-180.00   72
 35  ω     79.00 125.00   0.50    4.00    --   81.20 125.00 -30.00   92
 36  ω     82.00 127.00   0.50    4.00    --   81.20 125.00 -90.00   90
 37  ω     39.00 112.00   0.50    4.00    --   81.20-125.00   0.00  146
 38  ω     81.00 109.00   0.50    4.00    --   81.20 125.00-150.00   56
 39  ω     40.00  90.00   0.50    4.00    --   81.20-125.00 120.00  100
 40  ω     88.00 117.00   0.50    4.00    --   81.20 125.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0009277000
_diffrn_orient_matrix_UB_12      -0.0137563000
_diffrn_orient_matrix_UB_13      -0.0559852000
_diffrn_orient_matrix_UB_21      0.0682118000
_diffrn_orient_matrix_UB_22      0.1097144000
_diffrn_orient_matrix_UB_23      0.0119397000
_diffrn_orient_matrix_UB_31      0.0557249000
_diffrn_orient_matrix_UB_32      -0.1324967000
_diffrn_orient_matrix_UB_33      0.0155610000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46618
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.351
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.248(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         16645
_refine_ls_number_restraints     1202
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0852
_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)+(0.1092P)²+16.8801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                13986
_reflns_number_total             16645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04278f2.cif
_cod_data_source_block           amd-r713
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572161--1572166.cif.
;
_cod_original_cell_volume        4298.1(3)
_cod_database_code               1572165
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C48 H69 Cl2 N O Ru'
_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   0.918
_shelx_estimated_absorpt_t_min   0.365
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.752(18)
 0.248(18)
2. 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
3. Restrained distances
 C36-C34 = C35-C34
 1.54 with sigma of 0.01
 C36-C35
 2.54 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), C34(H34), C41(H41), C43(H43), C70(H70)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C39(H39A,H39B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C33(H33), C32(H32), C31(H31), C30(H30),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C61(H61),
 C60(H60), C59(H59), C58(H58), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69)
6.d Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20), C21(C22,C23,C24,C25,C26), C29(C28,C33,C32,C31,C30),
 C51(C52,C53,C54,C55,C56), C57(C62,C61,C60,C59,C58), C65(C66,C67,C68,C69,C64)
6.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 423 electrons were 
found in a volume of 1247Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C6H12] per Asymmetric Unit 
which account for 384 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.505
_oxdiff_exptl_absorpt_empirical_full_min 0.343
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.52106(5) 0.37493(11) 0.80700(3) 0.0429(2) Uani 1 1 d . U . . .
Cl1 Cl 0.4552(2) 0.5214(4) 0.84802(13) 0.0534(8) Uani 1 1 d . . . . .
Cl2 Cl 0.61961(16) 0.2106(5) 0.80618(12) 0.0557(9) Uani 1 1 d . . . . .
O1 O 0.6156(7) 0.5480(15) 0.8328(5) 0.078(2) Uani 1 1 d . U . . .
N1 N 0.4399(6) 0.0936(14) 0.8121(4) 0.0488(18) Uani 1 1 d . U . . .
C1 C 0.4448(7) 0.2190(16) 0.7833(5) 0.0465(19) Uani 1 1 d . U . . .
C2 C 0.3830(8) -0.0244(17) 0.7833(5) 0.050(2) Uani 1 1 d . U . . .
C3 C 0.3289(7) 0.0714(17) 0.7442(5) 0.049(2) Uani 1 1 d . U . . .
H3A H 0.290060 0.113063 0.757985 0.059 Uiso 1 1 calc R U . . .
H3B H 0.302262 0.012243 0.713002 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3749(7) 0.1988(16) 0.7310(5) 0.0482(18) Uani 1 1 d . U . . .
C5 C 0.4934(9) 0.0896(18) 0.8653(5) 0.056(2) Uani 1 1 d . U . . .
H5 H 0.524178 0.183681 0.869586 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5517(10) -0.040(2) 0.8740(7) 0.068(4) Uani 1 1 d . U . . .
H6A H 0.526610 -0.134705 0.876252 0.103 Uiso 1 1 calc R U . . .
H6B H 0.594076 -0.022538 0.906180 0.103 Uiso 1 1 calc R U . . .
H6C H 0.571558 -0.043644 0.845197 0.103 Uiso 1 1 calc R U . . .
C7 C 0.4522(10) 0.099(2) 0.9059(6) 0.061(2) Uani 1 1 d . U . . .
H7 H 0.433673 -0.003387 0.910106 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3861(9) 0.2030(18) 0.8949(6) 0.059(2) Uani 1 1 d . U . . .
H8A H 0.347876 0.176556 0.861230 0.071 Uiso 1 1 calc R U . . .
H8B H 0.403634 0.306582 0.892406 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3481(10) 0.1965(19) 0.9370(6) 0.065(3) Uani 1 1 d . U . . .
H9A H 0.305232 0.268699 0.929159 0.078 Uiso 1 1 calc R U . . .
H9B H 0.327784 0.094752 0.938703 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4087(10) 0.236(2) 0.9879(6) 0.072(3) Uani 1 1 d . U . . .
H10A H 0.419611 0.344163 0.987293 0.086 Uiso 1 1 calc R U . . .
H10B H 0.386326 0.219694 1.015482 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4806(11) 0.157(2) 1.0022(6) 0.070(3) Uani 1 1 d . U . . .
H11A H 0.473216 0.055542 1.014233 0.084 Uiso 1 1 calc R U . . .
H11B H 0.517696 0.210182 1.031575 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5162(11) 0.142(2) 0.9575(6) 0.068(3) Uani 1 1 d . U . . .
H12A H 0.540221 0.237603 0.953259 0.082 Uiso 1 1 calc R U . . .
H12B H 0.556220 0.063276 0.966574 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3453(8) -0.1026(19) 0.8149(6) 0.057(3) Uani 1 1 d . U . . .
H13A H 0.341190 -0.035320 0.841931 0.085 Uiso 1 1 calc R U . . .
H13B H 0.375402 -0.190951 0.830630 0.085 Uiso 1 1 calc R U . . .
H13C H 0.294086 -0.134047 0.793170 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4250(9) -0.1366(18) 0.7587(6) 0.058(3) Uani 1 1 d . U . . .
H14A H 0.395130 -0.150555 0.722191 0.087 Uiso 1 1 calc R U . . .
H14B H 0.430759 -0.233107 0.776557 0.087 Uiso 1 1 calc R U . . .
H14C H 0.475603 -0.096942 0.761754 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3279(5) 0.3500(9) 0.7185(3) 0.051(2) Uani 1 1 d G U . . .
C16 C 0.3119(6) 0.4262(11) 0.6720(3) 0.057(2) Uani 1 1 d G U . . .
H16 H 0.331576 0.390327 0.646451 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2673(6) 0.5550(11) 0.6630(3) 0.066(3) Uani 1 1 d G U . . .
H17 H 0.256384 0.607066 0.631312 0.080 Uiso 1 1 calc R U . . .
C18 C 0.2385(6) 0.6075(10) 0.7005(4) 0.069(3) Uani 1 1 d G U . . .
H18 H 0.207996 0.695534 0.694337 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2544(6) 0.5313(12) 0.7469(3) 0.064(3) Uani 1 1 d G U . . .
H19 H 0.234799 0.567264 0.772500 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2991(5) 0.4026(11) 0.7559(3) 0.058(2) Uani 1 1 d G U . . .
H20 H 0.309991 0.350525 0.787639 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4010(5) 0.1462(12) 0.6834(3) 0.051(2) Uani 1 1 d G U . . .
C22 C 0.4758(4) 0.1547(12) 0.6834(3) 0.052(2) Uani 1 1 d G U . . .
H22 H 0.515328 0.188407 0.713239 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4928(4) 0.1138(13) 0.6397(3) 0.057(2) Uani 1 1 d G U . . .
H23 H 0.543899 0.119666 0.639648 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4349(5) 0.0645(13) 0.5960(3) 0.062(3) Uani 1 1 d G U . . .
H24 H 0.446534 0.036597 0.566111 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3601(4) 0.0560(13) 0.5960(3) 0.060(2) Uani 1 1 d G U . . .
H25 H 0.320597 0.022269 0.566165 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3432(4) 0.0968(13) 0.6397(3) 0.055(2) Uani 1 1 d G U . . .
H26 H 0.292024 0.091010 0.639756 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5076(8) 0.4733(17) 0.7485(5) 0.053(2) Uani 1 1 d . U . . .
H27 H 0.467641 0.444042 0.718214 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6131(7) 0.6312(14) 0.7925(4) 0.079(3) Uani 1 1 d G U . . .
C28 C 0.5562(7) 0.5959(12) 0.7464(5) 0.071(2) Uani 1 1 d G U . . .
C33 C 0.5476(7) 0.6817(15) 0.7027(4) 0.081(3) Uani 1 1 d G U . . .
H33 H 0.508693 0.657653 0.671136 0.097 Uiso 1 1 calc R U . . .
C32 C 0.5957(8) 0.8028(14) 0.7051(4) 0.091(3) Uani 1 1 d G U . . .
H32 H 0.589817 0.861477 0.675196 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6526(8) 0.8381(13) 0.7512(5) 0.095(3) Uani 1 1 d G U . . .
H31 H 0.685537 0.920811 0.752847 0.114 Uiso 1 1 calc R U . . .
C30 C 0.6613(7) 0.7522(16) 0.7949(4) 0.090(3) Uani 1 1 d G U . . .
H30 H 0.700134 0.776320 0.826439 0.108 Uiso 1 1 calc R U . . .
C34 C 0.6753(10) 0.564(2) 0.8807(7) 0.089(3) Uani 1 1 d D U . . .
H34 H 0.681306 0.671195 0.891312 0.107 Uiso 1 1 calc R U . . .
C35 C 0.7515(10) 0.502(3) 0.8775(9) 0.096(5) Uani 1 1 d D U . . .
H35A H 0.741760 0.409555 0.857130 0.144 Uiso 1 1 calc R U . . .
H35B H 0.786447 0.480691 0.912335 0.144 Uiso 1 1 calc R U . . .
H35C H 0.774669 0.576501 0.861129 0.144 Uiso 1 1 calc R U . . .
C36 C 0.6507(10) 0.471(2) 0.9197(7) 0.085(4) Uani 1 1 d D U . . .
H36A H 0.613780 0.394439 0.901313 0.128 Uiso 1 1 calc R U . . .
H36B H 0.627133 0.537026 0.938509 0.128 Uiso 1 1 calc R U . . .
H36C H 0.695665 0.422230 0.943997 0.128 Uiso 1 1 calc R U . . .
Ru2 Ru 0.18278(5) 0.74655(11) 0.37798(3) 0.0427(2) Uani 1 1 d . U . . .
Cl3 Cl 0.28099(17) 0.8750(5) 0.43906(13) 0.0538(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1395(3) 0.5901(5) 0.30712(14) 0.0812(14) Uani 1 1 d . . . . .
O2 O 0.1975(6) 0.9244(14) 0.3198(4) 0.069(2) Uani 1 1 d . U . . .
N2 N 0.2080(6) 0.4807(14) 0.4412(4) 0.0479(18) Uani 1 1 d . U . . .
C37 C 0.1604(7) 0.5974(17) 0.4230(5) 0.0472(19) Uani 1 1 d . U . . .
C38 C 0.1777(7) 0.3701(19) 0.4700(5) 0.052(2) Uani 1 1 d . U . . .
C39 C 0.0940(7) 0.4082(17) 0.4522(6) 0.054(2) Uani 1 1 d . U . . .
H39A H 0.071053 0.381359 0.478753 0.064 Uiso 1 1 calc R U . . .
H39B H 0.066166 0.354679 0.419862 0.064 Uiso 1 1 calc R U . . .
C40 C 0.0912(8) 0.5789(18) 0.4434(6) 0.0537(19) Uani 1 1 d . U . . .
C41 C 0.2810(8) 0.4640(18) 0.4325(5) 0.054(2) Uani 1 1 d . U . . .
H41 H 0.289760 0.562689 0.418123 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2782(10) 0.3479(19) 0.3896(6) 0.068(4) Uani 1 1 d . U . . .
H42A H 0.278498 0.246294 0.403197 0.102 Uiso 1 1 calc R U . . .
H42B H 0.322944 0.361338 0.378663 0.102 Uiso 1 1 calc R U . . .
H42C H 0.231508 0.362928 0.360136 0.102 Uiso 1 1 calc R U . . .
C43 C 0.3490(8) 0.443(2) 0.4806(6) 0.065(2) Uani 1 1 d . U . . .
H43 H 0.341024 0.347182 0.496731 0.078 Uiso 1 1 calc R U . . .
C44 C 0.3556(9) 0.566(2) 0.5202(7) 0.076(3) Uani 1 1 d . U . . .
H44A H 0.307538 0.571903 0.528373 0.091 Uiso 1 1 calc R U . . .
H44B H 0.363368 0.664133 0.505717 0.091 Uiso 1 1 calc R U . . .
C45 C 0.4224(9) 0.535(3) 0.5694(8) 0.085(3) Uani 1 1 d . U . . .
H45A H 0.423723 0.612203 0.595526 0.102 Uiso 1 1 calc R U . . .
H45B H 0.415155 0.436258 0.583428 0.102 Uiso 1 1 calc R U . . .
C46 C 0.4935(10) 0.536(3) 0.5594(8) 0.090(3) Uani 1 1 d . U . . .
H46A H 0.536085 0.517660 0.591858 0.108 Uiso 1 1 calc R U . . .
H46B H 0.501393 0.635801 0.546209 0.108 Uiso 1 1 calc R U . . .
C47 C 0.4943(9) 0.413(2) 0.5187(7) 0.083(3) Uani 1 1 d . U . . .
H47A H 0.541753 0.421793 0.510012 0.099 Uiso 1 1 calc R U . . .
H47B H 0.493901 0.312054 0.533862 0.099 Uiso 1 1 calc R U . . .
C48 C 0.4249(8) 0.428(2) 0.4696(7) 0.074(3) Uani 1 1 d . U . . .
H48A H 0.422057 0.339004 0.447559 0.089 Uiso 1 1 calc R U . . .
H48B H 0.431889 0.517177 0.450217 0.089 Uiso 1 1 calc R U . . .
C49 C 0.1865(9) 0.1953(18) 0.4513(7) 0.064(4) Uani 1 1 d . U . . .
H49A H 0.238773 0.160006 0.468581 0.096 Uiso 1 1 calc R U . . .
H49B H 0.175284 0.193242 0.413891 0.096 Uiso 1 1 calc R U . . .
H49C H 0.150438 0.130039 0.460382 0.096 Uiso 1 1 calc R U . . .
C50 C 0.2121(7) 0.3647(19) 0.5266(5) 0.054(3) Uani 1 1 d . U . . .
H50A H 0.174565 0.325961 0.541408 0.082 Uiso 1 1 calc R U . . .
H50B H 0.227750 0.465783 0.539857 0.082 Uiso 1 1 calc R U . . .
H50C H 0.256952 0.298842 0.536182 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1049(6) 0.6667(11) 0.4936(3) 0.057(2) Uani 1 1 d G U . . .
C52 C 0.1520(5) 0.7921(11) 0.5052(3) 0.059(2) Uani 1 1 d G U . . .
H52 H 0.178657 0.821940 0.482721 0.071 Uiso 1 1 calc R U . . .
C53 C 0.1600(5) 0.8739(10) 0.5497(4) 0.068(3) Uani 1 1 d G U . . .
H53 H 0.192184 0.959562 0.557592 0.082 Uiso 1 1 calc R U . . .
C54 C 0.1210(6) 0.8302(12) 0.5825(3) 0.070(3) Uani 1 1 d G U . . .
H54 H 0.126443 0.886096 0.612946 0.084 Uiso 1 1 calc R U . . .
C55 C 0.0739(6) 0.7048(12) 0.5710(4) 0.068(3) Uani 1 1 d G U . . .
H55 H 0.047174 0.675008 0.593428 0.082 Uiso 1 1 calc R U . . .
C56 C 0.0658(5) 0.6231(10) 0.5265(4) 0.063(3) Uani 1 1 d G U . . .
H56 H 0.033647 0.537384 0.518557 0.075 Uiso 1 1 calc R U . . .
C57 C 0.0148(4) 0.6196(13) 0.4018(4) 0.064(2) Uani 1 1 d G U . . .
C62 C -0.0056(5) 0.5509(12) 0.3538(4) 0.073(3) Uani 1 1 d G U . . .
H62 H 0.028485 0.482458 0.346295 0.088 Uiso 1 1 calc R U . . .
C61 C -0.0759(6) 0.5822(14) 0.3168(3) 0.078(3) Uani 1 1 d G U . . .
H61 H -0.089839 0.535265 0.283981 0.094 Uiso 1 1 calc R U . . .
C60 C -0.1258(5) 0.6824(14) 0.3278(4) 0.078(3) Uani 1 1 d G U . . .
H60 H -0.173814 0.703796 0.302456 0.093 Uiso 1 1 calc R U . . .
C59 C -0.1054(5) 0.7511(13) 0.3757(4) 0.069(3) Uani 1 1 d G U . . .
H59 H -0.139464 0.819523 0.383245 0.083 Uiso 1 1 calc R U . . .
C58 C -0.0351(5) 0.7197(13) 0.4128(3) 0.064(3) Uani 1 1 d G U . . .
H58 H -0.021140 0.766717 0.445560 0.077 Uiso 1 1 calc R U . . .
C63 C 0.1035(7) 0.8677(18) 0.3690(5) 0.046(2) Uani 1 1 d . U . . .
H63 H 0.071823 0.852302 0.389418 0.056 Uiso 1 1 calc R U . . .
C65 C 0.1385(5) 1.0181(12) 0.3086(4) 0.065(2) Uani 1 1 d G U . . .
C66 C 0.1266(6) 1.1377(14) 0.2744(4) 0.075(3) Uani 1 1 d G U . . .
H66 H 0.162952 1.159327 0.257959 0.089 Uiso 1 1 calc R U . . .
C67 C 0.0613(7) 1.2255(12) 0.2644(4) 0.078(3) Uani 1 1 d G U . . .
H67 H 0.053180 1.307248 0.241067 0.094 Uiso 1 1 calc R U . . .
C68 C 0.0081(5) 1.1939(12) 0.2885(4) 0.075(3) Uani 1 1 d G U . . .
H68 H -0.036474 1.253933 0.281639 0.089 Uiso 1 1 calc R U . . .
C69 C 0.0200(5) 1.0743(13) 0.3226(4) 0.069(3) Uani 1 1 d G U . . .
H69 H -0.016357 1.052698 0.339103 0.083 Uiso 1 1 calc R U . . .
C64 C 0.0852(6) 0.9865(11) 0.3327(4) 0.059(2) Uani 1 1 d G U . . .
C70 C 0.2569(10) 0.928(2) 0.2950(6) 0.075(3) Uani 1 1 d . U . . .
H70 H 0.278094 1.031177 0.296752 0.090 Uiso 1 1 calc R U . . .
C71 C 0.3186(11) 0.823(3) 0.3210(8) 0.090(5) Uani 1 1 d . U . . .
H71A H 0.346959 0.860834 0.355549 0.134 Uiso 1 1 calc R U . . .
H71B H 0.353394 0.813274 0.301087 0.134 Uiso 1 1 calc R U . . .
H71C H 0.296828 0.724667 0.323929 0.134 Uiso 1 1 calc R U . . .
C72 C 0.2143(11) 0.886(3) 0.2391(7) 0.091(5) Uani 1 1 d . U . . .
H72A H 0.210846 0.777117 0.235659 0.137 Uiso 1 1 calc R U . . .
H72B H 0.241969 0.926261 0.217155 0.137 Uiso 1 1 calc R U . . .
H72C H 0.162793 0.929258 0.228515 0.137 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0094
1 0 0 0.0241
0 0 -1 0.0096
0 0 1 0.0096
0 -1 0 0.1162
0 1 0 0.1737
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
Cl1 Ru1 Cl2 153.23(12) . . ?
O1 Ru1 Cl1 86.6(3) . . ?
O1 Ru1 Cl2 84.6(4) . . ?
C1 Ru1 Cl1 97.2(4) . . ?
C1 Ru1 Cl2 91.8(4) . . ?
C1 Ru1 O1 176.2(5) . . ?
C27 Ru1 Cl1 103.0(5) . . ?
C27 Ru1 Cl2 100.1(5) . . ?
C27 Ru1 O1 78.9(6) . . ?
C27 Ru1 C1 100.6(6) . . ?
C29 O1 Ru1 108.2(9) . . ?
C29 O1 C34 121.5(13) . . ?
C34 O1 Ru1 129.9(11) . . ?
C1 N1 C2 115.4(10) . . ?
C1 N1 C5 115.9(11) . . ?
C5 N1 C2 128.7(12) . . ?
N1 C1 Ru1 124.4(9) . . ?
N1 C1 C4 103.6(11) . . ?
C4 C1 Ru1 132.0(10) . . ?
N1 C2 C14 108.2(11) . . ?
C3 C2 N1 99.4(12) . . ?
C3 C2 C14 112.0(11) . . ?
C13 C2 N1 114.2(11) . . ?
C13 C2 C3 111.5(12) . . ?
C13 C2 C14 111.1(13) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C2 C3 C4 107.7(11) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C1 C4 C21 113.1(9) . . ?
C3 C4 C1 102.6(11) . . ?
C3 C4 C15 112.0(10) . . ?
C3 C4 C21 108.5(10) . . ?
C15 C4 C1 108.9(10) . . ?
C15 C4 C21 111.4(10) . . ?
N1 C5 H5 105.4 . . ?
N1 C5 C6 112.2(13) . . ?
N1 C5 C7 112.6(12) . . ?
C6 C5 H5 105.4 . . ?
C6 C5 C7 114.7(13) . . ?
C7 C5 H5 105.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 107.6 . . ?
C5 C7 C12 105.1(13) . . ?
C8 C7 C5 117.3(13) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C12 111.1(14) . . ?
C12 C7 H7 107.6 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 112.1(13) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 C8 107.5(14) . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C9 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C11 C10 C9 118.3(15) . . ?
C11 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C12 114.6(14) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C7 C12 C11 109.9(14) . . ?
C7 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C4 123.5(7) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C4 116.5(7) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C4 123.7(7) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C4 116.2(7) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
Ru1 C27 H27 119.5 . . ?
C28 C27 Ru1 121.0(11) . . ?
C28 C27 H27 119.5 . . ?
O1 C29 C28 116.3(10) . . ?
O1 C29 C30 123.6(10) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 115.6(10) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C27 124.3(10) . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
O1 C34 H34 110.0 . . ?
O1 C34 C35 111.1(15) . . ?
O1 C34 C36 105.9(14) . . ?
C35 C34 H34 110.0 . . ?
C36 C34 H34 110.0 . . ?
C36 C34 C35 109.6(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl3 Ru2 O2 85.3(3) . . ?
Cl4 Ru2 Cl3 150.97(17) . . ?
Cl4 Ru2 O2 85.4(3) . . ?
C37 Ru2 Cl3 99.1(4) . . ?
C37 Ru2 Cl4 92.0(4) . . ?
C37 Ru2 O2 174.7(5) . . ?
C63 Ru2 Cl3 102.3(5) . . ?
C63 Ru2 Cl4 102.2(5) . . ?
C63 Ru2 O2 76.7(5) . . ?
C63 Ru2 C37 99.4(6) . . ?
C65 O2 Ru2 108.2(7) . . ?
C65 O2 C70 124.4(11) . . ?
C70 O2 Ru2 127.2(10) . . ?
C37 N2 C38 113.2(10) . . ?
C37 N2 C41 123.0(11) . . ?
C41 N2 C38 123.8(11) . . ?
N2 C37 Ru2 120.7(9) . . ?
N2 C37 C40 107.3(11) . . ?
C40 C37 Ru2 132.0(10) . . ?
N2 C38 C39 102.1(11) . . ?
N2 C38 C49 111.4(11) . . ?
C39 C38 C49 107.9(12) . . ?
C50 C38 N2 118.4(13) . . ?
C50 C38 C39 112.8(11) . . ?
C50 C38 C49 104.1(12) . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C38 C39 C40 104.5(12) . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C39 C40 C37 99.9(11) . . ?
C51 C40 C37 111.0(11) . . ?
C51 C40 C39 112.1(11) . . ?
C51 C40 C57 112.6(11) . . ?
C57 C40 C37 111.7(11) . . ?
C57 C40 C39 108.9(12) . . ?
N2 C41 H41 104.9 . . ?
N2 C41 C42 113.2(13) . . ?
N2 C41 C43 114.7(12) . . ?
C42 C41 H41 104.9 . . ?
C43 C41 H41 104.9 . . ?
C43 C41 C42 113.1(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43 106.9 . . ?
C41 C43 C44 112.7(13) . . ?
C41 C43 C48 112.9(13) . . ?
C44 C43 H43 106.9 . . ?
C44 C43 C48 110.2(15) . . ?
C48 C43 H43 106.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.5(15) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 C44 110.8(18) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.0(18) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 C46 111.1(15) . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C43 C48 H48A 109.0 . . ?
C43 C48 H48B 109.0 . . ?
C47 C48 C43 112.8(15) . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C38 C49 H49A 109.5 . . ?
C38 C49 H49B 109.5 . . ?
C38 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C50 H50A 109.5 . . ?
C38 C50 H50B 109.5 . . ?
C38 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C40 121.4(8) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 C40 118.6(8) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C62 C57 C40 119.6(8) . . ?
C62 C57 C58 120.0 . . ?
C58 C57 C40 120.3(8) . . ?
C57 C62 H62 120.0 . . ?
C57 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
Ru2 C63 H63 118.4 . . ?
C64 C63 Ru2 123.2(9) . . ?
C64 C63 H63 118.4 . . ?
O2 C65 C66 125.0(8) . . ?
O2 C65 C64 115.0(8) . . ?
C66 C65 C64 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C64 C69 H69 120.0 . . ?
C65 C64 C63 116.5(8) . . ?
C69 C64 C63 123.4(8) . . ?
C69 C64 C65 120.0 . . ?
O2 C70 H70 109.6 . . ?
O2 C70 C72 104.2(14) . . ?
C71 C70 O2 110.1(13) . . ?
C71 C70 H70 109.6 . . ?
C71 C70 C72 113.5(18) . . ?
C72 C70 H70 109.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 Cl1 2.323(3) . ?
Ru1 Cl2 2.350(3) . ?
Ru1 O1 2.266(12) . ?
Ru1 C1 1.936(14) . ?
Ru1 C27 1.777(14) . ?
O1 C29 1.324(15) . ?
O1 C34 1.42(2) . ?
N1 C1 1.391(18) . ?
N1 C2 1.515(18) . ?
N1 C5 1.472(18) . ?
C1 C4 1.595(17) . ?
C2 C3 1.48(2) . ?
C2 C13 1.461(18) . ?
C2 C14 1.556(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(19) . ?
C4 C15 1.582(16) . ?
C4 C21 1.611(13) . ?
C5 H5 1.0000 . ?
C5 C6 1.54(2) . ?
C5 C7 1.552(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.48(2) . ?
C7 C12 1.56(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.546(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.52(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.44(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.58(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.431(17) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C28 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.547(13) . ?
C34 C36 1.539(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ru2 Cl3 2.328(4) . ?
Ru2 Cl4 2.315(4) . ?
Ru2 O2 2.336(11) . ?
Ru2 C37 1.955(14) . ?
Ru2 C63 1.775(12) . ?
O2 C65 1.330(13) . ?
O2 C70 1.477(18) . ?
N2 C37 1.350(17) . ?
N2 C38 1.487(17) . ?
N2 C41 1.460(16) . ?
C37 C40 1.571(18) . ?
C38 C39 1.504(18) . ?
C38 C49 1.67(2) . ?
C38 C50 1.476(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.54(2) . ?
C40 C51 1.535(17) . ?
C40 C57 1.540(15) . ?
C41 H41 1.0000 . ?
C41 C42 1.56(2) . ?
C41 C43 1.51(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.52(3) . ?
C43 C48 1.54(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.53(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.44(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.57(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.53(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C57 C62 1.3900 . ?
C57 C58 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.418(16) . ?
C65 C66 1.3900 . ?
C65 C64 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C64 1.3900 . ?
C70 H70 1.0000 . ?
C70 C71 1.47(2) . ?
C70 C72 1.52(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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 O1 C29 C28 0.3(12) . . . . ?
Ru1 O1 C29 C30 177.5(7) . . . . ?
Ru1 O1 C34 C35 100.9(16) . . . . ?
Ru1 O1 C34 C36 -18(2) . . . . ?
Ru1 C1 C4 C3 -167.0(10) . . . . ?
Ru1 C1 C4 C15 -48.2(14) . . . . ?
Ru1 C1 C4 C21 76.3(15) . . . . ?
Ru1 C27 C28 C29 -0.1(15) . . . . ?
Ru1 C27 C28 C33 -177.4(8) . . . . ?
Cl1 Ru1 C27 C28 84.1(11) . . . . ?
Cl2 Ru1 C27 C28 -82.2(12) . . . . ?
O1 Ru1 C27 C28 0.2(11) . . . . ?
O1 C29 C28 C27 -0.2(14) . . . . ?
O1 C29 C28 C33 177.3(13) . . . . ?
O1 C29 C30 C31 -177.0(14) . . . . ?
N1 C1 C4 C3 11.8(13) . . . . ?
N1 C1 C4 C15 130.6(10) . . . . ?
N1 C1 C4 C21 -104.9(12) . . . . ?
N1 C2 C3 C4 33.2(12) . . . . ?
N1 C5 C7 C8 -39(2) . . . . ?
N1 C5 C7 C12 -163.5(13) . . . . ?
C1 Ru1 C27 C28 -175.9(11) . . . . ?
C1 N1 C2 C3 -27.1(13) . . . . ?
C1 N1 C2 C13 -145.9(12) . . . . ?
C1 N1 C2 C14 89.9(14) . . . . ?
C1 N1 C5 C6 -114.8(14) . . . . ?
C1 N1 C5 C7 114.0(14) . . . . ?
C1 C4 C15 C16 125.3(9) . . . . ?
C1 C4 C15 C20 -57.5(11) . . . . ?
C1 C4 C21 C22 -15.9(15) . . . . ?
C1 C4 C21 C26 167.2(9) . . . . ?
C2 N1 C1 Ru1 -171.8(9) . . . . ?
C2 N1 C1 C4 9.3(14) . . . . ?
C2 N1 C5 C6 61.5(17) . . . . ?
C2 N1 C5 C7 -69.8(18) . . . . ?
C2 C3 C4 C1 -29.3(13) . . . . ?
C2 C3 C4 C15 -146.0(10) . . . . ?
C2 C3 C4 C21 90.6(12) . . . . ?
C3 C4 C15 C16 -121.9(10) . . . . ?
C3 C4 C15 C20 55.3(11) . . . . ?
C3 C4 C21 C22 -129.1(10) . . . . ?
C3 C4 C21 C26 54.0(12) . . . . ?
C4 C15 C16 C17 177.1(9) . . . . ?
C4 C15 C20 C19 -177.3(9) . . . . ?
C4 C21 C22 C23 -176.7(11) . . . . ?
C4 C21 C26 C25 177.0(10) . . . . ?
C5 N1 C1 Ru1 5.0(16) . . . . ?
C5 N1 C1 C4 -173.9(10) . . . . ?
C5 N1 C2 C3 156.6(12) . . . . ?
C5 N1 C2 C13 37.9(19) . . . . ?
C5 N1 C2 C14 -86.3(15) . . . . ?
C5 C7 C8 C9 177.3(14) . . . . ?
C5 C7 C12 C11 179.3(14) . . . . ?
C6 C5 C7 C8 -169.5(15) . . . . ?
C6 C5 C7 C12 66.5(18) . . . . ?
C7 C8 C9 C10 58.2(18) . . . . ?
C8 C7 C12 C11 51.4(18) . . . . ?
C8 C9 C10 C11 -51(2) . . . . ?
C9 C10 C11 C12 45(2) . . . . ?
C10 C11 C12 C7 -43(2) . . . . ?
C12 C7 C8 C9 -61.7(18) . . . . ?
C13 C2 C3 C4 154.0(12) . . . . ?
C14 C2 C3 C4 -80.9(14) . . . . ?
C15 C4 C21 C22 107.2(10) . . . . ?
C15 C4 C21 C26 -69.7(11) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C4 C15 C16 -0.2(12) . . . . ?
C21 C4 C15 C20 177.0(7) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 C28 C33 C32 177.2(13) . . . . ?
C29 O1 C34 C35 -71(2) . . . . ?
C29 O1 C34 C36 170.0(14) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C30 C29 C28 C27 -177.4(12) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C34 O1 C29 C28 173.8(13) . . . . ?
C34 O1 C29 C30 -9(2) . . . . ?
Ru2 O2 C65 C66 -178.8(6) . . . . ?
Ru2 O2 C65 C64 -0.8(10) . . . . ?
Ru2 O2 C70 C71 -14(2) . . . . ?
Ru2 O2 C70 C72 108.2(15) . . . . ?
Ru2 C37 C40 C39 153.5(11) . . . . ?
Ru2 C37 C40 C51 -88.1(14) . . . . ?
Ru2 C37 C40 C57 38.5(19) . . . . ?
Ru2 C63 C64 C65 -8.4(15) . . . . ?
Ru2 C63 C64 C69 174.9(7) . . . . ?
Cl3 Ru2 C63 C64 87.9(11) . . . . ?
Cl4 Ru2 C63 C64 -76.4(12) . . . . ?
O2 Ru2 C63 C64 5.8(11) . . . . ?
O2 C65 C66 C67 177.9(13) . . . . ?
O2 C65 C64 C63 5.1(12) . . . . ?
O2 C65 C64 C69 -178.1(11) . . . . ?
N2 C37 C40 C39 -24.5(15) . . . . ?
N2 C37 C40 C51 93.9(13) . . . . ?
N2 C37 C40 C57 -139.5(12) . . . . ?
N2 C38 C39 C40 -33.0(15) . . . . ?
N2 C41 C43 C44 -53.8(19) . . . . ?
N2 C41 C43 C48 -179.4(14) . . . . ?
C37 Ru2 C63 C64 -170.6(11) . . . . ?
C37 N2 C38 C39 18.0(16) . . . . ?
C37 N2 C38 C49 132.9(12) . . . . ?
C37 N2 C38 C50 -106.5(14) . . . . ?
C37 N2 C41 C42 -102.3(16) . . . . ?
C37 N2 C41 C43 125.9(15) . . . . ?
C37 C40 C51 C52 26.3(13) . . . . ?
C37 C40 C51 C56 -157.1(9) . . . . ?
C37 C40 C57 C62 53.6(15) . . . . ?
C37 C40 C57 C58 -129.1(11) . . . . ?
C38 N2 C37 Ru2 -173.7(9) . . . . ?
C38 N2 C37 C40 4.6(16) . . . . ?
C38 N2 C41 C42 76.2(16) . . . . ?
C38 N2 C41 C43 -56(2) . . . . ?
C38 C39 C40 C37 35.0(14) . . . . ?
C38 C39 C40 C51 -82.7(13) . . . . ?
C38 C39 C40 C57 152.1(11) . . . . ?
C39 C40 C51 C52 137.1(9) . . . . ?
C39 C40 C51 C56 -46.3(13) . . . . ?
C39 C40 C57 C62 -55.8(13) . . . . ?
C39 C40 C57 C58 121.6(11) . . . . ?
C40 C51 C52 C53 176.6(10) . . . . ?
C40 C51 C56 C55 -176.7(10) . . . . ?
C40 C57 C62 C61 177.3(12) . . . . ?
C40 C57 C58 C59 -177.3(12) . . . . ?
C41 N2 C37 Ru2 5.1(19) . . . . ?
C41 N2 C37 C40 -176.7(13) . . . . ?
C41 N2 C38 C39 -160.7(13) . . . . ?
C41 N2 C38 C49 -45.8(17) . . . . ?
C41 N2 C38 C50 74.8(18) . . . . ?
C41 C43 C44 C45 176.6(15) . . . . ?
C41 C43 C48 C47 178.0(16) . . . . ?
C42 C41 C43 C44 174.4(14) . . . . ?
C42 C41 C43 C48 49(2) . . . . ?
C43 C44 C45 C46 63(2) . . . . ?
C44 C43 C48 C47 51(2) . . . . ?
C44 C45 C46 C47 -60(2) . . . . ?
C45 C46 C47 C48 54(2) . . . . ?
C46 C47 C48 C43 -49(2) . . . . ?
C48 C43 C44 C45 -56(2) . . . . ?
C49 C38 C39 C40 -150.4(12) . . . . ?
C50 C38 C39 C40 95.2(15) . . . . ?
C51 C40 C57 C62 179.3(8) . . . . ?
C51 C40 C57 C58 -3.4(15) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C40 C51 C52 -99.8(11) . . . . ?
C57 C40 C51 C56 76.9(12) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C65 O2 C70 C71 172.4(16) . . . . ?
C65 O2 C70 C72 -66(2) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C64 C63 -176.8(11) . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C68 C69 C64 C63 176.6(12) . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C70 O2 C65 C66 -4.1(19) . . . . ?
C70 O2 C65 C64 173.9(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.752(18)
2 0.248(18)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9991 0.0005 0.0000 0.0009 -0.0681 -0.0557
0.9991 -0.0005 -0.0000 -0.0009 0.0681 0.0557
0.0002 -0.0001 -1.0009 0.0560 -0.0120 -0.0155
-0.0002 0.0001 1.0009 -0.0560 0.0120 0.0155
-0.0009 -0.9998 0.0027 0.0136 -0.1097 0.1325
0.0009 0.9998 -0.0027 -0.0136 0.1097 -0.1325
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 -0.545 0.000 1246.6 422.6 '8 C6H12'
