#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:53:10 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061431.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_7061431
loop_
_publ_author_name
'Saha, Rumpa'
'Mukherjee, Aparajita'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Development of a ruthenium--aquo complex for utilization in synthesis and
 catalysis for selective hydration of nitriles and alkynes
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9098
_journal_page_last               9110
_journal_paper_doi               10.1039/D1NJ04736A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C37 H34 N6 O2 Ru, 2(Cl O4), 3[H2O]'
_chemical_formula_sum            'C37 H40 Cl2 N6 O13 Ru'
_chemical_formula_weight         948.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.03.10 svn.r54f81f84 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-04-05 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.054(3)
_cell_length_b                   11.0969(10)
_cell_length_c                   25.405(2)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.136
_cell_measurement_theta_min      1.956
_cell_volume                     8472.7(13)
_computing_data_collection       'APEX3 (Bruker)'
_computing_data_reduction        'APEX3 (Bruker)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            175782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       Block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         15798
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0612
_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)+(0.0633P)²+11.9093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12122
_reflns_number_total             15798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04736a2.cif
_cod_data_source_block           sb-rs-60-o-s4
_cod_depositor_comments
'Adding full bibliography for 7061431--7061433.cif.'
_cod_original_cell_volume        8472.6(13)
_cod_database_code               7061431
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81(6)
 0.19(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl4A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O303) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 O6, Cl4A, O5, O7, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O404, Cl4, O401, O403, O402
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3, O301, O302, O304, O303
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cl4A)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=1-FVAR(1)
 Sof(Cl4)=Sof(O401)=Sof(O403)=Sof(O404)=Sof(O402)=FVAR(1)
 Fixed X: Ru1(0.76233)
 Fixed Y: Ru1(0.48866)
 Fixed Z: Ru1(0.53804)
6.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C68(H68), C65(H65), C1(H1), C70(H70), C55(H55), C54(H54), C69(H69),
 C23(H23), C19(H19), C51(H51), C31(H31), C36(H36), C2(H2), C11(H11), C15(H15),
 C72(H72), C60(H60), C18(H18), C38(H38), C12(H12), C32(H32), C66(H66), C49(H49),
  C30(H30), C14(H14), C67(H67), C57(H57), C17(H17), C25(H25), C20(H20),
 C73(H73), C24(H24), C39(H39), C29(H29), C52(H52), C56(H56), C61(H61), C33(H33),
  C62(H62), C48(H48), C35(H35), C4(H4), C7(H7), C5(H5), C8(H8), C45(H45),
 C41(H41), C42(H42), C44(H44)
6.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C37(H37A,H37B,H37C), C53(H53A,H53B,H53C), C9(H9A,H9B,
 H9C), C16(H16A,H16B,H16C), C46(H46A,H46B,H46C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 256 electrons were 
found in a volume of 1502Å³ in 1 void per unit cell. 
This is consistent with the presence of 3[H2O] per Formula Unit 
which account for 240 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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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 0.762330 0.488660 0.538040 0.03503(19) Uani 1 1 d . . . . .
Ru2 Ru 0.49750(2) 0.50653(6) 0.43356(4) 0.03409(18) Uani 1 1 d . . . . .
Cl1 Cl 0.58828(14) 0.0204(3) 0.35941(16) 0.0753(10) Uani 1 1 d . . . . .
Cl4 Cl 0.6672(12) 0.993(2) 0.5963(16) 0.058(3) Uani 0.55(3) 1 d . U P A 1
Cl3 Cl 0.94373(15) 0.4423(3) 0.5422(3) 0.0975(13) Uani 1 1 d . . . . .
Cl2 Cl 0.81906(14) 0.9413(3) 0.4304(2) 0.0977(13) Uani 1 1 d . . . . .
N5 N 0.7950(2) 0.3357(7) 0.5629(3) 0.039(2) Uani 1 1 d . . . . .
N12 N 0.5456(3) 0.5168(7) 0.3707(3) 0.0388(19) Uani 1 1 d . . . . .
N9 N 0.4643(3) 0.6588(7) 0.4057(3) 0.0385(19) Uani 1 1 d . . . . .
N1 N 0.7983(3) 0.6248(8) 0.5735(3) 0.042(2) Uani 1 1 d . . . . .
N8 N 0.4517(3) 0.4700(8) 0.4905(4) 0.042(2) Uani 1 1 d . . . . .
N7 N 0.4604(3) 0.3700(7) 0.4000(4) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.7972(4) 0.1178(10) 0.5556(5) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.785847 0.047766 0.540559 0.068 Uiso 1 1 calc R U . . .
N11 N 0.5421(3) 0.4039(8) 0.4788(3) 0.042(2) Uani 1 1 d . . . . .
N10 N 0.5294(2) 0.6360(7) 0.4707(3) 0.0334(18) Uani 1 1 d . . . . .
N4 N 0.7304(3) 0.3612(7) 0.4981(3) 0.0385(19) Uani 1 1 d . . . . .
O2 O 0.8366(4) 0.3298(12) 0.2836(5) 0.101(4) Uani 1 1 d . . . . .
C27 C 0.7793(3) 0.2306(9) 0.5441(4) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.7160(3) 0.4743(8) 0.5996(3) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.8085(3) 0.5334(9) 0.4820(3) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.5447(4) 0.2854(9) 0.4820(5) 0.053(3) Uani 1 1 d . . . . .
H68 H 0.526713 0.238913 0.460168 0.064 Uiso 1 1 calc R U . . .
C65 C 0.5959(4) 0.4181(11) 0.5480(5) 0.056(3) Uani 1 1 d . . . . .
H65 H 0.613224 0.464485 0.570551 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5188(3) 0.7507(9) 0.4608(4) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.4642(3) 0.3158(10) 0.3477(4) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.8267(4) 0.6754(9) 0.5425(5) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.842525 0.743556 0.552792 0.066 Uiso 1 1 calc R U . . .
C70 C 0.5952(4) 0.4165(12) 0.3161(5) 0.058(3) Uani 1 1 d . . . . .
H70 H 0.608188 0.344022 0.305931 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4109(4) 0.7735(12) 0.3587(5) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.386185 0.774014 0.336627 0.068 Uiso 1 1 calc R U . . .
C54 C 0.4299(3) 0.6633(10) 0.3735(4) 0.042(2) Uani 1 1 d . . . . .
H54 H 0.417966 0.592010 0.360409 0.050 Uiso 1 1 calc R U . . .
O4 O 0.4347(3) 0.6779(9) 0.6891(3) 0.080(3) Uani 1 1 d . . . . .
C69 C 0.5661(3) 0.4183(11) 0.3538(4) 0.046(3) Uani 1 1 d . . . . .
H69 H 0.559072 0.345670 0.370005 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6728(4) 0.3078(10) 0.4396(5) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.649140 0.328918 0.417862 0.064 Uiso 1 1 calc R U . . .
N3 N 0.7174(3) 0.5918(8) 0.4954(3) 0.042(2) Uani 1 1 d . . . . .
C63 C 0.5615(3) 0.6050(10) 0.5073(4) 0.040(2) Uani 1 1 d . . . . .
C47 C 0.4485(3) 0.5250(8) 0.5421(4) 0.041(2) Uani 1 1 d . . . . .
C64 C 0.5665(3) 0.4746(9) 0.5122(4) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.8129(3) 0.4802(9) 0.4303(5) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.6583(4) 0.7034(12) 0.4263(5) 0.067(4) Uani 1 1 d . . . . .
H19 H 0.639468 0.740668 0.402216 0.080 Uiso 1 1 calc R U . . .
C51 C 0.4336(3) 0.7032(10) 0.5950(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.426212 0.784325 0.597639 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8307(4) 0.3263(12) 0.5955(4) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.843019 0.396838 0.608879 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7063(4) 0.3700(11) 0.6243(5) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.717521 0.298014 0.611085 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8328(4) 0.6239(10) 0.4930(4) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.853516 0.654158 0.469201 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8222(4) 0.3586(9) 0.4245(4) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.823394 0.309065 0.453984 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8102(4) 0.5484(12) 0.3855(4) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.803860 0.630036 0.389191 0.066 Uiso 1 1 calc R U . . .
C72 C 0.5864(4) 0.6264(11) 0.3075(5) 0.061(3) Uani 1 1 d . . . . .
H72 H 0.593019 0.700337 0.292140 0.073 Uiso 1 1 calc R U . . .
C60 C 0.5422(4) 0.8412(11) 0.4859(6) 0.065(4) Uani 1 1 d . . . . .
H60 H 0.536356 0.921457 0.477897 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6846(4) 0.7711(12) 0.4606(6) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.682156 0.854670 0.461378 0.084 Uiso 1 1 calc R U . . .
C71 C 0.6070(5) 0.5238(15) 0.2908(5) 0.070(4) Uani 1 1 d . . . . .
C38 C 0.4304(4) 0.3242(9) 0.4297(5) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.412305 0.260940 0.418691 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8295(4) 0.3108(12) 0.3752(5) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.835747 0.229176 0.371575 0.076 Uiso 1 1 calc R U . . .
C32 C 0.6960(3) 0.5750(9) 0.6188(4) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.700740 0.647723 0.601564 0.055 Uiso 1 1 calc R U . . .
C66 C 0.5987(4) 0.2936(11) 0.5496(5) 0.064(3) Uani 1 1 d . . . . .
H66 H 0.618036 0.255945 0.572974 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6969(3) 0.3946(10) 0.4657(4) 0.040(2) Uani 1 1 d . . . . .
C49 C 0.4484(4) 0.5131(11) 0.6344(5) 0.061(3) Uani 1 1 d . . . . .
H49 H 0.450927 0.466864 0.664812 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6908(4) 0.5248(9) 0.4630(4) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.8497(4) 0.2181(12) 0.6100(5) 0.059(3) Uani 1 1 d . . . . .
H30 H 0.873843 0.216274 0.632851 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8161(5) 0.5054(14) 0.3371(5) 0.077(4) Uani 1 1 d . . . . .
H14 H 0.812559 0.555663 0.308119 0.093 Uiso 1 1 calc R U . . .
C67 C 0.5733(4) 0.2277(11) 0.5169(5) 0.064(3) Uani 1 1 d . . . . .
H67 H 0.574901 0.143984 0.517572 0.077 Uiso 1 1 calc R U . . .
C34 C 0.6620(5) 0.4697(15) 0.6898(6) 0.083(5) Uani 1 1 d . . . . .
C57 C 0.4642(4) 0.8732(10) 0.4096(5) 0.060(3) Uani 1 1 d . . . . .
H57 H 0.476898 0.944646 0.421363 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7139(4) 0.7138(10) 0.4929(4) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.732288 0.760125 0.514283 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7195(4) 0.1538(10) 0.4800(4) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.727629 0.073713 0.484792 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6609(4) 0.5812(11) 0.4293(5) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.642374 0.534374 0.408296 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8276(4) 0.3848(14) 0.3301(5) 0.068(4) Uani 1 1 d . . . . .
C74 C 0.6399(5) 0.5228(14) 0.2452(6) 0.097(5) Uani 1 1 d . . . . .
H74A H 0.668341 0.551123 0.257276 0.146 Uiso 1 1 calc R U . . .
H74B H 0.629290 0.574414 0.217650 0.146 Uiso 1 1 calc R U . . .
H74C H 0.642936 0.442102 0.232040 0.146 Uiso 1 1 calc R U . . .
C37 C 0.6331(8) 0.466(2) 0.7390(8) 0.171(11) Uani 1 1 d . . . . .
H37A H 0.646785 0.513074 0.766253 0.257 Uiso 1 1 calc R U . . .
H37B H 0.630033 0.384155 0.750632 0.257 Uiso 1 1 calc R U . . .
H37C H 0.604276 0.498538 0.731059 0.257 Uiso 1 1 calc R U . . .
C73 C 0.5558(3) 0.6187(10) 0.3475(4) 0.046(3) Uani 1 1 d . . . . .
H73 H 0.541672 0.688779 0.358618 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4821(3) 0.7640(8) 0.4261(5) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.4395(4) 0.6328(12) 0.6390(4) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.6846(4) 0.1869(10) 0.4466(5) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.668929 0.127351 0.428759 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7411(3) 0.2461(9) 0.5053(4) 0.042(3) Uani 1 1 d . . . . .
C39 C 0.4263(4) 0.3774(10) 0.4815(4) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.406876 0.347237 0.506687 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8326(4) 0.1147(12) 0.5902(5) 0.063(3) Uani 1 1 d . . . . .
H29 H 0.844796 0.040987 0.600101 0.076 Uiso 1 1 calc R U . . .
C52 C 0.4392(3) 0.6468(10) 0.5454(5) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.436621 0.692239 0.514789 0.058 Uiso 1 1 calc R U . . .
C56 C 0.4277(4) 0.8784(11) 0.3759(6) 0.063(3) Uani 1 1 d . . . . .
H56 H 0.415457 0.951754 0.365623 0.076 Uiso 1 1 calc R U . . .
C53 C 0.4195(6) 0.7982(15) 0.6945(5) 0.090(5) Uani 1 1 d . . . . .
H53A H 0.438187 0.850929 0.674252 0.135 Uiso 1 1 calc R U . . .
H53B H 0.420554 0.821339 0.730871 0.135 Uiso 1 1 calc R U . . .
H53C H 0.389433 0.803886 0.681939 0.135 Uiso 1 1 calc R U . . .
C61 C 0.5744(5) 0.8125(12) 0.5232(5) 0.065(4) Uani 1 1 d . . . . .
H61 H 0.589003 0.872598 0.541982 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7930(3) 0.6727(11) 0.6247(4) 0.049(3) Uani 1 1 d . . . . .
C33 C 0.6690(4) 0.5744(13) 0.6628(5) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.655557 0.645382 0.674012 0.072 Uiso 1 1 calc R U . . .
C62 C 0.5838(4) 0.6955(10) 0.5314(5) 0.055(3) Uani 1 1 d . . . . .
H62 H 0.606578 0.675842 0.554694 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4537(4) 0.4577(11) 0.5859(5) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.460737 0.376267 0.583674 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6793(5) 0.3678(15) 0.6702(6) 0.082(4) Uani 1 1 d . . . . .
H35 H 0.673562 0.294769 0.686839 0.098 Uiso 1 1 calc R U . . .
C4 C 0.7936(4) 0.6018(13) 0.6678(5) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.798091 0.519436 0.663739 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7774(4) 0.8426(12) 0.6824(6) 0.074(4) Uani 1 1 d . . . . .
H7 H 0.770513 0.923733 0.686429 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7877(4) 0.6491(17) 0.7193(5) 0.082(5) Uani 1 1 d . . . . .
H5 H 0.789389 0.598870 0.748582 0.098 Uiso 1 1 calc R U . . .
C6 C 0.7792(4) 0.7742(16) 0.7254(5) 0.071(4) Uani 1 1 d . . . . .
C8 C 0.7856(4) 0.7985(12) 0.6307(5) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.786001 0.850121 0.601863 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7760(6) 0.761(2) 0.8169(8) 0.132(8) Uani 1 1 d . . . . .
H9A H 0.753792 0.698968 0.815954 0.199 Uiso 1 1 calc R U . . .
H9B H 0.771031 0.811705 0.847051 0.199 Uiso 1 1 calc R U . . .
H9C H 0.804966 0.725237 0.819307 0.199 Uiso 1 1 calc R U . . .
O1 O 0.7732(3) 0.8312(12) 0.7706(4) 0.109(4) Uani 1 1 d . . . . .
C45 C 0.4672(4) 0.3906(14) 0.3048(5) 0.062(3) Uani 1 1 d . . . . .
H45 H 0.469316 0.473758 0.308587 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4644(5) 0.1931(12) 0.3447(5) 0.074(4) Uani 1 1 d . . . . .
H41 H 0.463145 0.146924 0.375193 0.089 Uiso 1 1 calc R U . . .
C43 C 0.4652(5) 0.2133(19) 0.2521(7) 0.094(6) Uani 1 1 d . . . . .
C42 C 0.4665(6) 0.1372(17) 0.2954(7) 0.099(6) Uani 1 1 d . . . . .
H42 H 0.468730 0.054027 0.291940 0.119 Uiso 1 1 calc R U . . .
C44 C 0.4670(4) 0.3354(17) 0.2539(5) 0.080(5) Uani 1 1 d . . . . .
H44 H 0.468067 0.381265 0.223349 0.096 Uiso 1 1 calc R U . . .
C16 C 0.8378(7) 0.4006(19) 0.2418(7) 0.131(7) Uani 1 1 d . . . . .
H16A H 0.809117 0.436713 0.236624 0.196 Uiso 1 1 calc R U . . .
H16B H 0.845586 0.353889 0.211372 0.196 Uiso 1 1 calc R U . . .
H16C H 0.859624 0.462634 0.247090 0.196 Uiso 1 1 calc R U . . .
O201 O 0.8221(8) 1.0583(14) 0.4349(11) 0.246(11) Uani 1 1 d . . . . .
O204 O 0.8577(5) 0.8892(16) 0.4629(7) 0.173(7) Uani 1 1 d . . . . .
O202 O 0.7853(5) 0.9002(13) 0.4615(8) 0.184(8) Uani 1 1 d . . . . .
O203 O 0.8234(5) 0.887(2) 0.3825(7) 0.243(13) Uani 1 1 d . . . . .
O3 O 0.4665(5) 0.1499(19) 0.2024(6) 0.175(8) Uani 1 1 d . . . . .
C46 C 0.4568(7) 0.191(3) 0.1600(7) 0.214(18) Uani 1 1 d . . . . .
H46A H 0.427354 0.223720 0.161414 0.321 Uiso 1 1 calc R U . . .
H46B H 0.457886 0.127749 0.134101 0.321 Uiso 1 1 calc R U . . .
H46C H 0.477588 0.252891 0.150734 0.321 Uiso 1 1 calc R U . . .
O102 O 0.6216(6) -0.0384(14) 0.3842(8) 0.186(8) Uani 1 1 d . . . . .
O103 O 0.6061(7) 0.099(2) 0.3313(11) 0.280(16) Uani 1 1 d . . . . .
O101 O 0.5641(7) -0.064(2) 0.3380(9) 0.230(11) Uani 1 1 d . . . . .
O401 O 0.6419(11) 1.032(2) 0.5600(11) 0.096(8) Uani 0.55(3) 1 d . . P A 1
O403 O 0.6517(10) 0.864(2) 0.6144(15) 0.089(7) Uani 0.55(3) 1 d . . P A 1
O301 O 0.9447(9) 0.355(2) 0.5752(11) 0.258(10) Uani 1 1 d . . . . .
O302 O 0.9322(9) 0.5459(17) 0.5397(12) 0.248(9) Uani 1 1 d . . . . .
O304 O 0.9047(9) 0.402(2) 0.5166(12) 0.280(11) Uani 1 1 d . . . . .
O404 O 0.7110(8) 0.950(2) 0.5704(11) 0.116(9) Uani 0.55(3) 1 d . . P A 1
O104 O 0.5607(9) 0.0879(19) 0.3918(9) 0.247(12) Uani 1 1 d . . . . .
O402 O 0.6939(13) 1.048(3) 0.6333(14) 0.142(12) Uani 0.55(3) 1 d . . P A 1
O303 O 0.9762(9) 0.423(3) 0.5113(13) 0.321(15) Uani 1 1 d . U . . .
Cl4A Cl 0.6722(15) 0.969(3) 0.599(2) 0.058(3) Uani 0.45(3) 1 d . U P A 2
O5 O 0.6562(12) 1.012(5) 0.5416(16) 0.120(11) Uani 0.45(3) 1 d . . P A 2
O6 O 0.6705(12) 0.871(4) 0.608(2) 0.094(9) Uani 0.45(3) 1 d . . P A 2
O7 O 0.7079(13) 1.035(4) 0.6017(18) 0.131(12) Uani 0.45(3) 1 d . . P A 2
O8 O 0.6412(13) 1.052(3) 0.6341(14) 0.141(14) Uani 0.45(3) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
N5 Ru1 N1 102.6(3) . . ?
N5 Ru1 N6 91.5(3) . . ?
N5 Ru1 N3 157.6(3) . . ?
N1 Ru1 N6 94.5(3) . . ?
N1 Ru1 N3 99.5(3) . . ?
N4 Ru1 N5 78.5(3) . . ?
N4 Ru1 N1 175.0(3) . . ?
N4 Ru1 N6 90.3(3) . . ?
N4 Ru1 N2 98.4(3) . . ?
N4 Ru1 N3 79.2(3) . . ?
N2 Ru1 N5 95.1(3) . . ?
N2 Ru1 N1 76.8(4) . . ?
N2 Ru1 N6 170.0(4) . . ?
N2 Ru1 N3 86.8(3) . . ?
N3 Ru1 N6 90.0(3) . . ?
N9 Ru2 N12 91.5(3) . . ?
N9 Ru2 N11 158.4(3) . . ?
N8 Ru2 N12 171.4(3) . . ?
N8 Ru2 N9 94.6(3) . . ?
N8 Ru2 N7 77.5(4) . . ?
N8 Ru2 N11 86.3(3) . . ?
N7 Ru2 N12 95.4(3) . . ?
N7 Ru2 N9 101.3(3) . . ?
N7 Ru2 N11 99.9(3) . . ?
N11 Ru2 N12 90.3(3) . . ?
N10 Ru2 N12 89.5(3) . . ?
N10 Ru2 N9 78.7(3) . . ?
N10 Ru2 N8 97.7(3) . . ?
N10 Ru2 N7 175.1(3) . . ?
N10 Ru2 N11 79.8(3) . . ?
O102 Cl1 O104 115.2(13) . . ?
O103 Cl1 O102 106.6(14) . . ?
O103 Cl1 O101 120.2(17) . . ?
O103 Cl1 O104 102.8(16) . . ?
O101 Cl1 O102 104.9(14) . . ?
O101 Cl1 O104 107.6(15) . . ?
O401 Cl4 O403 110(3) . . ?
O401 Cl4 O404 108(3) . . ?
O401 Cl4 O402 134(3) . . ?
O404 Cl4 O403 95(2) . . ?
O402 Cl4 O403 112(3) . . ?
O402 Cl4 O404 86(3) . . ?
O301 Cl3 O304 94.6(15) . . ?
O302 Cl3 O301 140(2) . . ?
O302 Cl3 O304 92.1(17) . . ?
O302 Cl3 O303 110.7(19) . . ?
O303 Cl3 O301 104.9(15) . . ?
O303 Cl3 O304 108(2) . . ?
O201 Cl2 O204 105.9(15) . . ?
O201 Cl2 O202 109.5(13) . . ?
O201 Cl2 O203 120.6(17) . . ?
O202 Cl2 O204 97.2(11) . . ?
O202 Cl2 O203 116.2(14) . . ?
O203 Cl2 O204 103.9(10) . . ?
C27 N5 Ru1 116.0(6) . . ?
C27 N5 C31 115.3(9) . . ?
C31 N5 Ru1 128.8(8) . . ?
C69 N12 Ru2 120.5(7) . . ?
C73 N12 Ru2 122.3(7) . . ?
C73 N12 C69 117.2(9) . . ?
C54 N9 Ru2 128.0(7) . . ?
C54 N9 C58 120.2(9) . . ?
C58 N9 Ru2 111.8(7) . . ?
C1 N1 Ru1 113.5(8) . . ?
C1 N1 C3 118.3(9) . . ?
C3 N1 Ru1 128.0(7) . . ?
C47 N8 Ru2 127.1(7) . . ?
C39 N8 Ru2 115.4(8) . . ?
C39 N8 C47 117.0(9) . . ?
C40 N7 Ru2 129.5(7) . . ?
C38 N7 Ru2 115.3(8) . . ?
C38 N7 C40 115.2(9) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
C29 C28 C27 116.9(11) . . ?
C68 N11 Ru2 127.6(8) . . ?
C68 N11 C64 120.2(9) . . ?
C64 N11 Ru2 111.7(7) . . ?
C59 N10 Ru2 119.3(7) . . ?
C59 N10 C63 122.0(8) . . ?
C63 N10 Ru2 118.7(7) . . ?
C22 N4 Ru1 118.4(7) . . ?
C26 N4 Ru1 119.7(7) . . ?
C26 N4 C22 121.8(9) . . ?
C16 O2 C13 115.9(15) . . ?
N5 C27 C28 124.7(9) . . ?
N5 C27 C26 113.4(8) . . ?
C28 C27 C26 121.8(10) . . ?
C36 N6 Ru1 123.8(7) . . ?
C36 N6 C32 116.2(9) . . ?
C32 N6 Ru1 119.9(7) . . ?
C10 N2 Ru1 126.4(7) . . ?
C2 N2 Ru1 115.3(8) . . ?
C2 N2 C10 118.0(9) . . ?
N11 C68 H68 118.9 . . ?
N11 C68 C67 122.2(11) . . ?
C67 C68 H68 118.9 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0(11) . . ?
N10 C59 C60 119.0(10) . . ?
N10 C59 C58 113.6(9) . . ?
C60 C59 C58 127.3(10) . . ?
C45 C40 N7 118.5(10) . . ?
C41 C40 N7 117.6(10) . . ?
C41 C40 C45 123.9(11) . . ?
N1 C1 H1 121.3 . . ?
N1 C1 C2 117.3(10) . . ?
C2 C1 H1 121.3 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(12) . . ?
C71 C70 H70 120.1 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C56 C55 C54 121.1(11) . . ?
N9 C54 C55 121.2(10) . . ?
N9 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C50 O4 C53 117.7(10) . . ?
N12 C69 H69 117.8 . . ?
C70 C69 N12 124.5(11) . . ?
C70 C69 H69 117.8 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(11) . . ?
C24 C23 H23 120.8 . . ?
C21 N3 Ru1 113.2(7) . . ?
C17 N3 Ru1 128.6(7) . . ?
C17 N3 C21 118.0(9) . . ?
N10 C63 C64 112.2(9) . . ?
C62 C63 N10 117.8(10) . . ?
C62 C63 C64 130.1(10) . . ?
C52 C47 N8 118.7(10) . . ?
C48 C47 N8 120.4(9) . . ?
C48 C47 C52 120.8(11) . . ?
N11 C64 C65 118.6(10) . . ?
N11 C64 C63 117.3(9) . . ?
C65 C64 C63 124.1(10) . . ?
C11 C10 N2 120.8(10) . . ?
C15 C10 N2 121.6(9) . . ?
C15 C10 C11 117.5(11) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C20 C19 C18 117.9(11) . . ?
C50 C51 H51 121.4 . . ?
C50 C51 C52 117.2(11) . . ?
C52 C51 H51 121.4 . . ?
N5 C31 H31 118.1 . . ?
N5 C31 C30 123.8(11) . . ?
C30 C31 H31 118.1 . . ?
N6 C36 H36 119.3 . . ?
N6 C36 C35 121.4(12) . . ?
C35 C36 H36 119.3 . . ?
N2 C2 C1 116.5(9) . . ?
N2 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(10) . . ?
C12 C11 H11 119.9 . . ?
C10 C15 H15 117.9 . . ?
C14 C15 C10 124.2(12) . . ?
C14 C15 H15 117.9 . . ?
C71 C72 H72 120.6 . . ?
C71 C72 C73 118.9(12) . . ?
C73 C72 H72 120.6 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1(12) . . ?
C61 C60 H60 120.0 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(12) . . ?
C17 C18 H18 120.3 . . ?
C70 C71 C74 120.5(14) . . ?
C72 C71 C70 116.9(12) . . ?
C72 C71 C74 122.6(14) . . ?
N7 C38 H38 122.2 . . ?
N7 C38 C39 115.6(9) . . ?
C39 C38 H38 122.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(12) . . ?
C13 C12 H12 119.7 . . ?
N6 C32 H32 118.4 . . ?
N6 C32 C33 123.2(11) . . ?
C33 C32 H32 118.4 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(11) . . ?
C67 C66 H66 120.3 . . ?
N4 C22 C23 119.6(10) . . ?
N4 C22 C21 113.2(9) . . ?
C23 C22 C21 127.2(10) . . ?
C50 C49 H49 118.9 . . ?
C50 C49 C48 122.1(11) . . ?
C48 C49 H49 118.9 . . ?
N3 C21 C22 116.0(9) . . ?
N3 C21 C20 120.2(10) . . ?
C20 C21 C22 123.8(10) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.9(11) . . ?
C29 C30 H30 120.6 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.7(13) . . ?
C13 C14 H14 120.1 . . ?
C68 C67 H67 120.2 . . ?
C66 C67 C68 119.6(11) . . ?
C66 C67 H67 120.2 . . ?
C33 C34 C37 121.5(15) . . ?
C35 C34 C37 120.3(15) . . ?
C35 C34 C33 118.1(12) . . ?
C58 C57 H57 119.1 . . ?
C58 C57 C56 121.8(11) . . ?
C56 C57 H57 119.1 . . ?
N3 C17 C18 122.9(11) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C26 C25 C24 116.3(10) . . ?
C19 C20 C21 121.4(11) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
O2 C13 C12 115.9(13) . . ?
O2 C13 C14 126.4(14) . . ?
C14 C13 C12 117.7(12) . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N12 C73 C72 122.9(11) . . ?
N12 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
N9 C58 C59 116.4(9) . . ?
N9 C58 C57 118.1(10) . . ?
C57 C58 C59 125.4(10) . . ?
C51 C50 O4 122.2(11) . . ?
C49 C50 O4 117.0(11) . . ?
C49 C50 C51 120.7(11) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(10) . . ?
C25 C24 H24 119.3 . . ?
N4 C26 C27 112.4(9) . . ?
N4 C26 C25 122.5(10) . . ?
C25 C26 C27 125.2(10) . . ?
N8 C39 C38 115.7(10) . . ?
N8 C39 H39 122.1 . . ?
C38 C39 H39 122.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(12) . . ?
C30 C29 H29 119.8 . . ?
C47 C52 C51 120.7(11) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C55 C56 C57 117.4(11) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
O4 C53 H53A 109.5 . . ?
O4 C53 H53B 109.5 . . ?
O4 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C60 C61 H61 120.9 . . ?
C62 C61 C60 118.2(11) . . ?
C62 C61 H61 120.9 . . ?
N1 C3 C8 119.0(10) . . ?
C4 C3 N1 121.8(11) . . ?
C4 C3 C8 119.2(12) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(12) . . ?
C34 C33 H33 120.0 . . ?
C63 C62 H62 118.6 . . ?
C61 C62 C63 122.7(12) . . ?
C61 C62 H62 118.6 . . ?
C47 C48 C49 118.4(11) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(14) . . ?
C34 C35 H35 119.6 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(14) . . ?
C5 C4 H4 119.0 . . ?
C6 C7 H7 118.1 . . ?
C6 C7 C8 123.7(13) . . ?
C8 C7 H7 118.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(13) . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 118.3(13) . . ?
O1 C6 C7 115.7(16) . . ?
O1 C6 C5 125.9(15) . . ?
C3 C8 C7 117.6(13) . . ?
C3 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
C6 O1 C9 116.9(15) . . ?
C40 C45 H45 121.4 . . ?
C40 C45 C44 117.2(14) . . ?
C44 C45 H45 121.4 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(14) . . ?
C42 C41 H41 120.2 . . ?
C42 C43 O3 113.4(18) . . ?
C44 C43 C42 125.3(15) . . ?
C44 C43 O3 121(2) . . ?
C41 C42 H42 122.0 . . ?
C43 C42 C41 116.0(16) . . ?
C43 C42 H42 122.0 . . ?
C45 C44 H44 121.3 . . ?
C43 C44 C45 117.4(15) . . ?
C43 C44 H44 121.3 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C46 O3 C43 126(3) . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 Cl4A O5 117(5) . . ?
O6 Cl4A O7 125(4) . . ?
O6 Cl4A O8 115(5) . . ?
O7 Cl4A O5 97(4) . . ?
O7 Cl4A O8 98(4) . . ?
O8 Cl4A O5 99(2) . . ?
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 N5 2.061(8) . ?
Ru1 N1 2.066(8) . ?
Ru1 N4 1.987(8) . ?
Ru1 N6 2.099(9) . ?
Ru1 N2 2.050(8) . ?
Ru1 N3 2.075(8) . ?
Ru2 N12 2.157(8) . ?
Ru2 N9 2.086(8) . ?
Ru2 N8 2.037(9) . ?
Ru2 N7 2.065(8) . ?
Ru2 N11 2.102(8) . ?
Ru2 N10 1.968(7) . ?
Cl1 O102 1.351(13) . ?
Cl1 O103 1.244(17) . ?
Cl1 O101 1.308(16) . ?
Cl1 O104 1.387(19) . ?
Cl4 O401 1.27(4) . ?
Cl4 O403 1.58(4) . ?
Cl4 O404 1.55(5) . ?
Cl4 O402 1.37(4) . ?
Cl3 O301 1.29(2) . ?
Cl3 O302 1.202(18) . ?
Cl3 O304 1.41(3) . ?
Cl3 O303 1.27(2) . ?
Cl2 O201 1.307(17) . ?
Cl2 O204 1.536(15) . ?
Cl2 O202 1.363(14) . ?
Cl2 O203 1.365(16) . ?
N5 C27 1.346(12) . ?
N5 C31 1.360(13) . ?
N12 C69 1.326(13) . ?
N12 C73 1.311(13) . ?
N9 C54 1.321(13) . ?
N9 C58 1.384(13) . ?
N1 C1 1.290(14) . ?
N1 C3 1.414(14) . ?
N8 C47 1.449(14) . ?
N8 C39 1.299(13) . ?
N7 C40 1.461(13) . ?
N7 C38 1.283(14) . ?
C28 H28 0.9300 . ?
C28 C27 1.394(14) . ?
C28 C29 1.382(17) . ?
N11 C68 1.319(13) . ?
N11 C64 1.369(13) . ?
N10 C59 1.336(12) . ?
N10 C63 1.382(13) . ?
N4 C22 1.352(13) . ?
N4 C26 1.330(12) . ?
O2 C13 1.356(16) . ?
O2 C16 1.322(19) . ?
C27 C26 1.522(14) . ?
N6 C36 1.349(14) . ?
N6 C32 1.360(13) . ?
N2 C10 1.446(14) . ?
N2 C2 1.272(14) . ?
C68 H68 0.9300 . ?
C68 C67 1.392(16) . ?
C65 H65 0.9300 . ?
C65 C64 1.414(15) . ?
C65 C66 1.385(16) . ?
C59 C60 1.382(16) . ?
C59 C58 1.420(15) . ?
C40 C45 1.375(17) . ?
C40 C41 1.363(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(16) . ?
C70 H70 0.9300 . ?
C70 C69 1.297(15) . ?
C70 C71 1.400(19) . ?
C55 H55 0.9300 . ?
C55 C54 1.401(14) . ?
C55 C56 1.341(17) . ?
C54 H54 0.9300 . ?
O4 C50 1.376(14) . ?
O4 C53 1.419(17) . ?
C69 H69 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.377(15) . ?
C23 C24 1.399(16) . ?
N3 C21 1.367(13) . ?
N3 C17 1.359(13) . ?
C63 C64 1.460(14) . ?
C63 C62 1.355(14) . ?
C47 C52 1.384(14) . ?
C47 C48 1.351(16) . ?
C10 C11 1.386(14) . ?
C10 C15 1.368(16) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(18) . ?
C19 C20 1.361(16) . ?
C51 H51 0.9300 . ?
C51 C50 1.376(15) . ?
C51 C52 1.415(16) . ?
C31 H31 0.9300 . ?
C31 C30 1.379(16) . ?
C36 H36 0.9300 . ?
C36 C35 1.420(16) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.379(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.331(18) . ?
C72 H72 0.9300 . ?
C72 C71 1.364(18) . ?
C72 C73 1.374(15) . ?
C60 H60 0.9300 . ?
C60 C61 1.392(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.361(16) . ?
C71 C74 1.522(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.447(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.410(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(15) . ?
C66 H66 0.9300 . ?
C66 C67 1.344(17) . ?
C22 C21 1.458(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(16) . ?
C49 C48 1.386(18) . ?
C21 C20 1.391(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.354(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(19) . ?
C67 H67 0.9300 . ?
C34 C37 1.52(2) . ?
C34 C33 1.366(19) . ?
C34 C35 1.34(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.391(14) . ?
C57 C56 1.393(18) . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.397(17) . ?
C25 C26 1.373(15) . ?
C20 H20 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C73 H73 0.9300 . ?
C24 H24 0.9300 . ?
C39 H39 0.9300 . ?
C29 H29 0.9300 . ?
C52 H52 0.9300 . ?
C56 H56 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.346(17) . ?
C3 C4 1.348(16) . ?
C3 C8 1.422(17) . ?
C33 H33 0.9300 . ?
C62 H62 0.9300 . ?
C48 H48 0.9300 . ?
C35 H35 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.420(18) . ?
C7 H7 0.9300 . ?
C7 C6 1.33(2) . ?
C7 C8 1.424(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.42(2) . ?
C6 O1 1.322(16) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 O1 1.41(2) . ?
C45 H45 0.9300 . ?
C45 C44 1.429(17) . ?
C41 H41 0.9300 . ?
C41 C42 1.40(2) . ?
C43 C42 1.39(2) . ?
C43 C44 1.36(2) . ?
C43 O3 1.445(19) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 C46 1.20(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
Cl4A O5 1.61(6) . ?
Cl4A O6 1.12(5) . ?
Cl4A O7 1.30(6) . ?
Cl4A O8 1.58(6) . ?
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 N5 C27 C28 179.0(9) . . . . ?
Ru1 N5 C27 C26 2.9(11) . . . . ?
Ru1 N5 C31 C30 179.3(8) . . . . ?
Ru1 N1 C1 C2 -7.2(13) . . . . ?
Ru1 N1 C3 C4 54.5(14) . . . . ?
Ru1 N1 C3 C8 -123.9(10) . . . . ?
Ru1 N4 C22 C23 -176.8(8) . . . . ?
Ru1 N4 C22 C21 3.1(11) . . . . ?
Ru1 N4 C26 C27 -1.7(11) . . . . ?
Ru1 N4 C26 C25 178.2(8) . . . . ?
Ru1 N6 C36 C35 171.4(9) . . . . ?
Ru1 N6 C32 C33 -172.8(8) . . . . ?
Ru1 N2 C10 C11 -61.4(12) . . . . ?
Ru1 N2 C10 C15 121.6(10) . . . . ?
Ru1 N2 C2 C1 3.9(13) . . . . ?
Ru1 N3 C21 C22 2.7(11) . . . . ?
Ru1 N3 C21 C20 -175.8(8) . . . . ?
Ru1 N3 C17 C18 175.6(9) . . . . ?
Ru2 N12 C69 C70 179.6(9) . . . . ?
Ru2 N12 C73 C72 179.9(9) . . . . ?
Ru2 N9 C54 C55 179.3(7) . . . . ?
Ru2 N9 C58 C59 0.6(11) . . . . ?
Ru2 N9 C58 C57 178.0(8) . . . . ?
Ru2 N8 C47 C52 64.2(12) . . . . ?
Ru2 N8 C47 C48 -116.9(10) . . . . ?
Ru2 N8 C39 C38 -7.9(13) . . . . ?
Ru2 N7 C40 C45 -48.0(13) . . . . ?
Ru2 N7 C40 C41 132.2(10) . . . . ?
Ru2 N7 C38 C39 1.6(12) . . . . ?
Ru2 N11 C68 C67 -174.4(9) . . . . ?
Ru2 N11 C64 C65 175.6(8) . . . . ?
Ru2 N11 C64 C63 -6.3(11) . . . . ?
Ru2 N10 C59 C60 -178.2(8) . . . . ?
Ru2 N10 C59 C58 4.7(11) . . . . ?
Ru2 N10 C63 C64 0.0(11) . . . . ?
Ru2 N10 C63 C62 178.4(8) . . . . ?
N5 C27 C26 N4 -0.9(12) . . . . ?
N5 C27 C26 C25 179.3(10) . . . . ?
N5 C31 C30 C29 1.0(18) . . . . ?
N1 C1 C2 N2 2.3(16) . . . . ?
N1 C3 C4 C5 -179.2(11) . . . . ?
N1 C3 C8 C7 176.0(10) . . . . ?
N8 C47 C52 C51 176.9(9) . . . . ?
N8 C47 C48 C49 -177.1(11) . . . . ?
N7 C40 C45 C44 -174.7(10) . . . . ?
N7 C40 C41 C42 178.0(13) . . . . ?
N7 C38 C39 N8 4.2(15) . . . . ?
C28 C27 C26 N4 -177.1(10) . . . . ?
C28 C27 C26 C25 3.0(16) . . . . ?
N11 C68 C67 C66 2(2) . . . . ?
N10 C59 C60 C61 -3.6(17) . . . . ?
N10 C59 C58 N9 -3.4(13) . . . . ?
N10 C59 C58 C57 179.5(10) . . . . ?
N10 C63 C64 N11 4.4(13) . . . . ?
N10 C63 C64 C65 -177.6(10) . . . . ?
N10 C63 C62 C61 3.4(17) . . . . ?
N4 C22 C21 N3 -3.8(13) . . . . ?
N4 C22 C21 C20 174.7(10) . . . . ?
C27 N5 C31 C30 -1.2(15) . . . . ?
C27 C28 C29 C30 -2.6(18) . . . . ?
N6 C36 C35 C34 1(2) . . . . ?
N6 C32 C33 C34 1.3(18) . . . . ?
N2 C10 C11 C12 -175.2(10) . . . . ?
N2 C10 C15 C14 176.7(12) . . . . ?
C68 N11 C64 C65 3.1(15) . . . . ?
C68 N11 C64 C63 -178.8(10) . . . . ?
C65 C66 C67 C68 0(2) . . . . ?
C59 N10 C63 C64 178.8(9) . . . . ?
C59 N10 C63 C62 -2.9(14) . . . . ?
C59 C60 C61 C62 4(2) . . . . ?
C40 N7 C38 C39 -179.9(9) . . . . ?
C40 C45 C44 C43 -1.9(19) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
C1 N1 C3 C4 -131.0(12) . . . . ?
C1 N1 C3 C8 50.7(14) . . . . ?
C54 N9 C58 C59 179.4(9) . . . . ?
C54 N9 C58 C57 -3.3(15) . . . . ?
C54 C55 C56 C57 -1.1(19) . . . . ?
C69 N12 C73 C72 -0.5(16) . . . . ?
C69 C70 C71 C72 0(2) . . . . ?
C69 C70 C71 C74 -177.9(12) . . . . ?
C23 C22 C21 N3 176.0(10) . . . . ?
C23 C22 C21 C20 -5.5(18) . . . . ?
N3 C21 C20 C19 2.0(18) . . . . ?
C63 N10 C59 C60 3.0(14) . . . . ?
C63 N10 C59 C58 -174.0(8) . . . . ?
C47 N8 C39 C38 -179.8(9) . . . . ?
C64 N11 C68 C67 -3.2(18) . . . . ?
C64 C65 C66 C67 -0.2(19) . . . . ?
C64 C63 C62 C61 -178.6(12) . . . . ?
C10 N2 C2 C1 178.0(9) . . . . ?
C10 C11 C12 C13 -0.2(18) . . . . ?
C10 C15 C14 C13 -3(2) . . . . ?
C19 C18 C17 N3 -3(2) . . . . ?
C31 N5 C27 C28 -0.5(15) . . . . ?
C31 N5 C27 C26 -176.6(8) . . . . ?
C31 C30 C29 C28 1.1(19) . . . . ?
C36 N6 C32 C33 3.4(15) . . . . ?
C2 N2 C10 C11 125.2(11) . . . . ?
C2 N2 C10 C15 -51.7(14) . . . . ?
C11 C10 C15 C14 -0.4(18) . . . . ?
C11 C12 C13 O2 178.1(12) . . . . ?
C11 C12 C13 C14 -2.8(19) . . . . ?
C15 C10 C11 C12 1.9(16) . . . . ?
C15 C14 C13 O2 -176.8(13) . . . . ?
C15 C14 C13 C12 4(2) . . . . ?
C60 C59 C58 N9 179.9(10) . . . . ?
C60 C59 C58 C57 2.8(18) . . . . ?
C60 C61 C62 C63 -4(2) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
C71 C70 C69 N12 0.4(19) . . . . ?
C71 C72 C73 N12 0.5(19) . . . . ?
C38 N7 C40 C45 133.8(11) . . . . ?
C38 N7 C40 C41 -46.1(14) . . . . ?
C32 N6 C36 C35 -4.5(16) . . . . ?
C66 C65 C64 N11 -1.4(17) . . . . ?
C66 C65 C64 C63 -179.4(11) . . . . ?
C22 N4 C26 C27 -179.1(8) . . . . ?
C22 N4 C26 C25 0.8(15) . . . . ?
C22 C23 C24 C25 1.2(18) . . . . ?
C22 C21 C20 C19 -176.4(12) . . . . ?
C21 N3 C17 C18 1.3(17) . . . . ?
C17 N3 C21 C22 177.9(9) . . . . ?
C17 N3 C21 C20 -0.6(15) . . . . ?
C20 C19 C18 C17 4(2) . . . . ?
C37 C34 C33 C32 178.9(17) . . . . ?
C37 C34 C35 C36 179.9(17) . . . . ?
C73 N12 C69 C70 0.0(16) . . . . ?
C73 C72 C71 C70 0(2) . . . . ?
C73 C72 C71 C74 177.4(13) . . . . ?
C58 N9 C54 C55 0.8(15) . . . . ?
C58 C59 C60 C61 173.0(11) . . . . ?
C58 C57 C56 C55 -1.5(19) . . . . ?
C50 C51 C52 C47 2.5(15) . . . . ?
C50 C49 C48 C47 -2.2(19) . . . . ?
C24 C23 C22 N4 -1.6(16) . . . . ?
C24 C23 C22 C21 178.6(11) . . . . ?
C24 C25 C26 N4 -1.2(16) . . . . ?
C24 C25 C26 C27 178.7(10) . . . . ?
C26 N4 C22 C23 0.7(15) . . . . ?
C26 N4 C22 C21 -179.5(9) . . . . ?
C26 C25 C24 C23 0.2(17) . . . . ?
C39 N8 C47 C52 -125.0(11) . . . . ?
C39 N8 C47 C48 53.9(14) . . . . ?
C29 C28 C27 N5 2.4(17) . . . . ?
C29 C28 C27 C26 178.2(10) . . . . ?
C52 C47 C48 C49 1.7(17) . . . . ?
C52 C51 C50 O4 -179.7(10) . . . . ?
C52 C51 C50 C49 -2.9(17) . . . . ?
C56 C55 C54 N9 1.5(17) . . . . ?
C56 C57 C58 N9 3.7(17) . . . . ?
C56 C57 C58 C59 -179.3(11) . . . . ?
C53 O4 C50 C51 5.4(18) . . . . ?
C53 O4 C50 C49 -171.5(12) . . . . ?
C3 N1 C1 C2 177.5(9) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
C62 C63 C64 N11 -173.7(11) . . . . ?
C62 C63 C64 C65 4.3(19) . . . . ?
C48 C47 C52 C51 -2.0(16) . . . . ?
C48 C49 C50 O4 179.8(11) . . . . ?
C48 C49 C50 C51 2.8(19) . . . . ?
C35 C34 C33 C32 -5(2) . . . . ?
C4 C3 C8 C7 -2.4(17) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C4 C5 C6 O1 -179.6(12) . . . . ?
C7 C6 O1 C9 -178.6(13) . . . . ?
C5 C6 O1 C9 1(2) . . . . ?
C6 C7 C8 C3 4.4(19) . . . . ?
C8 C3 C4 C5 -0.9(18) . . . . ?
C8 C7 C6 C5 -3(2) . . . . ?
C8 C7 C6 O1 176.3(12) . . . . ?
C45 C40 C41 C42 -2(2) . . . . ?
C41 C40 C45 C44 5.1(18) . . . . ?
C42 C43 C44 C45 -5(2) . . . . ?
C42 C43 O3 C46 164(2) . . . . ?
C44 C43 C42 C41 8(3) . . . . ?
C44 C43 O3 C46 -22(3) . . . . ?
C16 O2 C13 C12 -175.5(15) . . . . ?
C16 O2 C13 C14 6(2) . . . . ?
O3 C43 C42 C41 -178.7(15) . . . . ?
O3 C43 C44 C45 -177.6(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(6)
2 0.19(6)
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 -0.440 -0.250 0.234 751.2 127.9 '12 H2O'
2 -0.384 0.250 0.734 751.2 127.4 '12 H2O'
