#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:08:00 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569764.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_1569764
loop_
_publ_author_name
'Shing, Ka-Pan'
'Qin, Lin'
'Wu, Liang-Liang'
'Huang, Jie-Sheng'
'Che, Chi-Ming'
_publ_section_title
;
 Ruthenium(v) terminal arylimido corroles: isolation, spectroscopic
 characterization and reactivity.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10602
_journal_page_last               10609
_journal_paper_doi               10.1039/d3sc02266h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C82 H54 N8 Ru2, 2(C0.667 H1.333 Cl), 0.667(C H2 Cl2), 0.667(Cl)'
_chemical_formula_sum            'C84 H58 Cl4 N8 Ru2'
_chemical_formula_weight         1523.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-21 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.427(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4207(6)
_cell_length_b                   12.7439(7)
_cell_length_c                   26.3116(13)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.30
_cell_measurement_theta_min      3.37
_cell_volume                     3487.9(3)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5039
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1223 before and 0.0809 after correction.
 
For component 2:
 wR2(int) was 0.1208 before and 0.0812 after correction.
 The Ratio of minimum to maximum transmission is 0.57.

Final HKLF 4 output contains 27448 reflections, Rint = 0.0722
 (19417 with I > 3sig(I), Rint = 0.0668)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0727
_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)+(0.0473P)²+33.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4534
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02266h2.cif
_cod_data_source_block           twin4
_cod_depositor_comments          'Adding full bibliography for 1569764.cif.'
_cod_database_code               1569764
_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: 0.547(2)
 0.453(2)
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
 C23A-C21A = C23-C21 = C22A-C21A = C22-C21 = C24A-C21A = C24-C21
 1.53 with sigma of 0.02
 C23-C24
 2.52 with sigma of 0.04
 C23-C22
 2.52 with sigma of 0.04
 C24-C22
 2.52 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C42 \\sim Cl1 \\sim Cl2 \\sim C42A \\sim Cl5: within 2.1A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.1A
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) = Uanis(C23A)
Uanis(C22) = Uanis(C22A)
Uanis(C24) = Uanis(C24A)
Uanis(C21) = Uanis(C21A)
Uanis(C42) = Uanis(C42A)
Uanis(Cl3) = Uanis(Cl5)
5. Others
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C21A)=1-FVAR(2)
 Sof(C21)=FVAR(2)
 Fixed Sof: Cl3(0.33333) Cl4(0.66667) C42(0.66667) H42A(0.66667) H42B(0.66667)
 Cl1(0.33333) Cl2(0.33333) C42A(0.33333) H42C(0.33333) H42D(0.33333)
 Cl5(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42A(H42C,H42D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C25(H25), C26(H26), C28(H28), C29(H29), C34(H34), C36(H36),
  C39(H39), C40(H40)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C22A(H22D,H22E,
 H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57414(9) 0.52028(5) 0.47406(3) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.7271(8) 0.5591(6) 0.5183(3) 0.0241(19) Uani 1 1 d . . . . .
N2 N 0.5453(8) 0.6733(6) 0.4611(3) 0.0262(19) Uani 1 1 d . . . . .
N3 N 0.4943(9) 0.4825(7) 0.4059(3) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.6818(9) 0.3942(6) 0.4693(3) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.8177(9) 0.4812(8) 0.5287(4) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.9189(11) 0.5286(9) 0.5593(4) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.8857(11) 0.6326(9) 0.5665(4) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.933350 0.682063 0.586970 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7677(10) 0.6526(8) 0.5379(4) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.7014(10) 0.7470(7) 0.5268(4) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.7545(10) 0.8445(8) 0.5515(4) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.7606(11) 0.8570(9) 0.6044(4) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.728165 0.802892 0.624859 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8122(12) 0.9454(9) 0.6276(4) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.812899 0.952520 0.663547 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8624(12) 1.0229(9) 0.5989(4) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.898404 1.083806 0.614982 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8610(11) 1.0130(9) 0.5463(4) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.897417 1.066232 0.526459 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8058(11) 0.9246(8) 0.5229(4) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.803118 0.918700 0.486834 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5948(11) 0.7561(7) 0.4912(3) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5258(10) 0.8469(8) 0.4755(4) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.539332 0.915194 0.489214 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4379(11) 0.8216(7) 0.4380(3) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.377445 0.867976 0.421506 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4516(11) 0.7139(8) 0.4276(4) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.3847(9) 0.6544(8) 0.3886(4) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.2939(11) 0.7111(8) 0.3521(4) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.3375(10) 0.7943(8) 0.3228(3) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.424514 0.816345 0.327233 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2544(11) 0.8452(8) 0.2870(4) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.285470 0.902687 0.268310 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1297(12) 0.8139(9) 0.2784(4) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.0853(12) 0.7321(9) 0.3088(5) 0.042(3) Uani 1 1 d . . . . .
H25 H -0.001445 0.709574 0.304035 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1656(12) 0.6840(9) 0.3455(4) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.131989 0.631391 0.366502 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4085(10) 0.5465(7) 0.3780(4) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.3497(11) 0.4875(8) 0.3377(4) 0.032(3) Uani 1 1 d . . . . .
H28 H 0.284411 0.511187 0.313680 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4050(11) 0.3885(8) 0.3396(3) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.384476 0.332467 0.316705 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4994(11) 0.3848(8) 0.3823(4) 0.029(2) Uani 1 1 d . . . . .
C31 C 0.5830(12) 0.3013(8) 0.3962(4) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.5831(14) 0.2055(9) 0.3638(4) 0.041(3) Uani 1 1 d . . . . .
C33 C 0.5924(16) 0.2121(9) 0.3116(4) 0.057(4) Uani 1 1 d . . . . .
C34 C 0.5981(18) 0.1208(10) 0.2832(4) 0.067(5) Uani 1 1 d . . . . .
H34 H 0.607778 0.126055 0.247601 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5902(17) 0.0233(9) 0.3047(4) 0.055(4) Uani 1 1 d . . . . .
C36 C 0.5758(15) 0.0177(9) 0.3570(4) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.568610 -0.049187 0.372532 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5717(12) 0.1072(8) 0.3870(4) 0.033(2) Uani 1 1 d . . . . .
C38 C 0.6747(11) 0.3088(8) 0.4378(4) 0.030(2) Uani 1 1 d . . . . .
C39 C 0.7802(11) 0.2426(9) 0.4523(4) 0.039(3) Uani 1 1 d . . . . .
H39 H 0.798844 0.176539 0.437777 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8511(11) 0.2923(9) 0.4916(4) 0.038(3) Uani 1 1 d . . . . .
H40 H 0.927035 0.265970 0.508788 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7912(10) 0.3884(8) 0.5015(4) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.031(3) 0.873(2) 0.2412(11) 0.046(6) Uani 0.60(6) 1 d D . P A 1
C22 C -0.036(3) 0.791(2) 0.2069(11) 0.054(7) Uani 0.591(15) 1 d D U P A 1
H22A H 0.027870 0.746631 0.191678 0.081 Uiso 0.591(15) 1 calc R U P A 1
H22B H -0.089067 0.826101 0.179935 0.081 Uiso 0.591(15) 1 calc R U P A 1
H22C H -0.091524 0.747264 0.227210 0.081 Uiso 0.591(15) 1 calc R U P A 1
C23 C -0.067(2) 0.9360(18) 0.2699(8) 0.051(5) Uani 0.591(15) 1 d D . P A 1
H23A H -0.108101 0.889699 0.293747 0.076 Uiso 0.591(15) 1 calc R U P A 1
H23B H -0.131879 0.965233 0.245512 0.076 Uiso 0.591(15) 1 calc R U P A 1
H23C H -0.022704 0.993147 0.288762 0.076 Uiso 0.591(15) 1 calc R U P A 1
C24 C 0.102(2) 0.9496(19) 0.2078(8) 0.056(5) Uani 0.591(15) 1 d D . P A 1
H24A H 0.040114 0.983397 0.183525 0.085 Uiso 0.591(15) 1 calc R U P A 1
H24B H 0.165842 0.911234 0.189160 0.085 Uiso 0.591(15) 1 calc R U P A 1
H24C H 0.145431 1.003185 0.229307 0.085 Uiso 0.591(15) 1 calc R U P A 1
C21A C 0.049(5) 0.851(3) 0.2325(17) 0.046(6) Uani 0.40(6) 1 d D . P A 2
C22A C -0.081(4) 0.797(4) 0.2228(18) 0.054(7) Uani 0.409(15) 1 d D . P A 2
H22D H -0.067707 0.722377 0.216067 0.081 Uiso 0.409(15) 1 calc R U P A 2
H22E H -0.127324 0.829442 0.193330 0.081 Uiso 0.409(15) 1 calc R U P A 2
H22F H -0.131461 0.804889 0.252858 0.081 Uiso 0.409(15) 1 calc R U P A 2
C23A C 0.024(3) 0.967(3) 0.2419(13) 0.051(5) Uani 0.409(15) 1 d D . P A 2
H23D H 0.104339 1.006437 0.241178 0.076 Uiso 0.409(15) 1 calc R U P A 2
H23E H -0.012311 0.975936 0.275218 0.076 Uiso 0.409(15) 1 calc R U P A 2
H23F H -0.037718 0.993915 0.215265 0.076 Uiso 0.409(15) 1 calc R U P A 2
C24A C 0.111(3) 0.841(3) 0.1815(11) 0.056(5) Uani 0.409(15) 1 d D . P A 2
H24D H 0.194303 0.876939 0.183436 0.085 Uiso 0.409(15) 1 calc R U P A 2
H24E H 0.054774 0.872948 0.154583 0.085 Uiso 0.409(15) 1 calc R U P A 2
H24F H 0.123704 0.766624 0.173671 0.085 Uiso 0.409(15) 1 calc R U P A 2
Cl3 Cl 0.8139(15) 0.7589(16) 0.3921(6) 0.096(3) Uani 0.3333 1 d . U P B 1
Cl4 Cl 0.6798(5) 0.7048(6) 0.3054(3) 0.090(2) Uani 0.6667 1 d . U P B 1
C42 C 0.714(3) 0.666(3) 0.3560(10) 0.091(3) Uani 0.6667 1 d . U P B 1
H42A H 0.761106 0.598690 0.353517 0.109 Uiso 0.6667 1 calc R U P B 1
H42B H 0.635124 0.652377 0.373983 0.109 Uiso 0.6667 1 calc R U P B 1
Cl1 Cl 0.8383(12) 0.6623(14) 0.4039(4) 0.085(3) Uani 0.3333 1 d . U P C 3
Cl2 Cl 0.8363(13) 0.8534(15) 0.3725(5) 0.096(4) Uani 0.3333 1 d . U P C 3
C42A C 0.753(6) 0.764(6) 0.377(2) 0.091(3) Uani 0.3333 1 d . U P C 3
H42C H 0.717227 0.742969 0.342490 0.109 Uiso 0.3333 1 calc R U P C 3
H42D H 0.680744 0.782046 0.397761 0.109 Uiso 0.3333 1 calc R U P C 3
Cl5 Cl 0.7943(14) 0.5715(14) 0.3727(6) 0.096(3) Uani 0.3333 1 d . U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Ru1 105.5(2) . 3_666 ?
N1 Ru1 N2 87.9(3) . . ?
N1 Ru1 N3 150.3(4) . . ?
N2 Ru1 Ru1 103.4(2) . 3_666 ?
N3 Ru1 Ru1 103.5(3) . 3_666 ?
N3 Ru1 N2 91.8(3) . . ?
N4 Ru1 Ru1 105.9(3) . 3_666 ?
N4 Ru1 N1 78.5(3) . . ?
N4 Ru1 N2 150.0(4) . . ?
N4 Ru1 N3 87.4(4) . . ?
C1 N1 Ru1 116.8(7) . . ?
C4 N1 Ru1 131.7(7) . . ?
C4 N1 C1 111.2(8) . . ?
C12 N2 Ru1 126.3(6) . . ?
C15 N2 Ru1 124.7(6) . . ?
C15 N2 C12 107.6(8) . . ?
C27 N3 Ru1 123.8(7) . . ?
C27 N3 C30 109.3(8) . . ?
C30 N3 Ru1 126.3(7) . . ?
C38 N4 Ru1 132.7(7) . . ?
C38 N4 C41 110.0(9) . . ?
C41 N4 Ru1 117.2(7) . . ?
N1 C1 C2 106.3(9) . . ?
N1 C1 C41 113.1(9) . . ?
C41 C1 C2 139.8(10) . . ?
C3 C2 C1 107.5(10) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.3(9) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C3 106.4(9) . . ?
N1 C4 C5 122.2(9) . . ?
C5 C4 C3 131.2(10) . . ?
C4 C5 C6 117.1(9) . . ?
C4 C5 C12 124.3(9) . . ?
C12 C5 C6 118.4(9) . . ?
C7 C6 C5 121.5(10) . . ?
C11 C6 C5 121.1(9) . . ?
C11 C6 C7 117.3(10) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(11) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(11) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(10) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(11) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 120.9(10) . . ?
C10 C11 H11 119.5 . . ?
N2 C12 C5 124.1(9) . . ?
N2 C12 C13 106.7(8) . . ?
C13 C12 C5 128.9(9) . . ?
C12 C13 H13 125.3 . . ?
C14 C13 C12 109.4(9) . . ?
C14 C13 H13 125.3 . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.7(9) . . ?
C15 C14 H14 126.2 . . ?
N2 C15 C14 108.5(8) . . ?
N2 C15 C16 124.0(9) . . ?
C14 C15 C16 127.4(9) . . ?
C15 C16 C17 118.0(9) . . ?
C15 C16 C27 124.8(9) . . ?
C27 C16 C17 116.8(8) . . ?
C18 C17 C16 120.4(10) . . ?
C26 C17 C16 122.1(10) . . ?
C26 C17 C18 117.5(10) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(10) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(10) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C25 117.6(10) . . ?
C19 C20 C21 122.9(12) . . ?
C19 C20 C21A 121.5(17) . . ?
C25 C20 C21 119.1(13) . . ?
C25 C20 C21A 120.1(17) . . ?
C20 C25 H25 119.4 . . ?
C26 C25 C20 121.3(11) . . ?
C26 C25 H25 119.4 . . ?
C17 C26 C25 121.2(11) . . ?
C17 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N3 C27 C16 125.3(9) . . ?
N3 C27 C28 108.8(9) . . ?
C28 C27 C16 126.0(9) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 C27 107.3(9) . . ?
C29 C28 H28 126.3 . . ?
C28 C29 H29 125.7 . . ?
C28 C29 C30 108.6(9) . . ?
C30 C29 H29 125.7 . . ?
N3 C30 C29 105.9(9) . . ?
N3 C30 C31 126.8(9) . . ?
C31 C30 C29 127.2(9) . . ?
C30 C31 C32 119.6(10) . . ?
C30 C31 C38 121.9(9) . . ?
C38 C31 C32 118.4(10) . . ?
C33 C32 C31 121.3(10) . . ?
C33 C32 C37 119.9(10) . . ?
C37 C32 C31 118.8(9) . . ?
C32 C33 C34 119.5(11) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(11) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.9(10) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(11) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 118.8(9) . . ?
N4 C38 C31 122.2(10) . . ?
N4 C38 C39 107.3(9) . . ?
C31 C38 C39 130.1(10) . . ?
C38 C39 H39 126.3 . . ?
C40 C39 C38 107.3(10) . . ?
C40 C39 H39 126.3 . . ?
C39 C40 H40 125.8 . . ?
C39 C40 C41 108.3(10) . . ?
C41 C40 H40 125.8 . . ?
N4 C41 C1 113.5(9) . . ?
N4 C41 C40 106.9(9) . . ?
C1 C41 C40 138.9(10) . . ?
C22 C21 C20 107(2) . . ?
C22 C21 C23 111(2) . . ?
C22 C21 C24 109(2) . . ?
C23 C21 C20 112(2) . . ?
C24 C21 C20 110.2(19) . . ?
C24 C21 C23 108(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21A C22A 116(3) . . ?
C20 C21A C23A 106(3) . . ?
C20 C21A C24A 116(3) . . ?
C22A C21A C23A 108(4) . . ?
C22A C21A C24A 103(3) . . ?
C23A C21A C24A 108(3) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Cl3 C42 H42A 109.4 . . ?
Cl3 C42 H42B 109.4 . . ?
Cl4 C42 Cl3 111(2) . . ?
Cl4 C42 H42A 109.4 . . ?
Cl4 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
Cl1 C42A H42C 109.8 . . ?
Cl1 C42A H42D 109.8 . . ?
Cl2 C42A Cl1 109(4) . . ?
Cl2 C42A H42C 109.8 . . ?
Cl2 C42A H42D 109.8 . . ?
H42C C42A H42D 108.2 . . ?
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 Ru1 2.1842(18) 3_666 ?
Ru1 N1 1.980(8) . ?
Ru1 N2 2.000(8) . ?
Ru1 N3 1.991(8) . ?
Ru1 N4 1.969(9) . ?
N1 C1 1.386(13) . ?
N1 C4 1.356(13) . ?
N2 C12 1.399(12) . ?
N2 C15 1.377(12) . ?
N3 C27 1.386(13) . ?
N3 C30 1.393(13) . ?
N4 C38 1.365(13) . ?
N4 C41 1.382(13) . ?
C1 C2 1.423(15) . ?
C1 C41 1.401(14) . ?
C2 C3 1.386(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(15) . ?
C4 C5 1.408(14) . ?
C5 C6 1.494(14) . ?
C5 C12 1.413(14) . ?
C6 C7 1.397(14) . ?
C6 C11 1.394(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.411(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.344(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(14) . ?
C15 C16 1.424(13) . ?
C16 C17 1.494(13) . ?
C16 C27 1.428(15) . ?
C17 C18 1.403(15) . ?
C17 C26 1.382(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(16) . ?
C20 C25 1.409(17) . ?
C20 C21 1.57(4) . ?
C20 C21A 1.50(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.450(14) . ?
C30 C31 1.409(16) . ?
C31 C32 1.490(14) . ?
C31 C38 1.414(15) . ?
C32 C33 1.385(15) . ?
C32 C37 1.401(15) . ?
C33 C34 1.386(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(17) . ?
C35 C36 1.394(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(15) . ?
C38 C39 1.420(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(15) . ?
C21 C22 1.527(18) . ?
C21 C23 1.53(2) . ?
C21 C24 1.531(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21A C22A 1.53(2) . ?
C21A C23A 1.53(2) . ?
C21A C24A 1.53(2) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
Cl3 C42 1.81(4) . ?
Cl4 C42 1.45(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Cl1 C42A 1.70(6) . ?
Cl2 C42A 1.44(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
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 N1 C1 C2 178.1(7) . . . . ?
Ru1 N1 C1 C41 6.0(11) . . . . ?
Ru1 N1 C4 C3 -179.3(7) . . . . ?
Ru1 N1 C4 C5 -2.7(15) . . . . ?
Ru1 N2 C12 C5 19.2(14) . . . . ?
Ru1 N2 C12 C13 -165.8(7) . . . . ?
Ru1 N2 C15 C14 164.8(7) . . . . ?
Ru1 N2 C15 C16 -16.8(15) . . . . ?
Ru1 N3 C27 C16 13.1(14) . . . . ?
Ru1 N3 C27 C28 -167.2(7) . . . . ?
Ru1 N3 C30 C29 167.4(7) . . . . ?
Ru1 N3 C30 C31 -14.9(16) . . . . ?
Ru1 N4 C38 C31 5.8(15) . . . . ?
Ru1 N4 C38 C39 179.8(8) . . . . ?
Ru1 N4 C41 C1 -7.7(11) . . . . ?
Ru1 N4 C41 C40 179.5(7) . . . . ?
N1 C1 C2 C3 0.4(11) . . . . ?
N1 C1 C41 N4 1.0(12) . . . . ?
N1 C1 C41 C40 170.4(12) . . . . ?
N1 C4 C5 C6 178.9(9) . . . . ?
N1 C4 C5 C12 -5.9(16) . . . . ?
N2 C12 C13 C14 0.4(12) . . . . ?
N2 C15 C16 C17 -174.5(10) . . . . ?
N2 C15 C16 C27 -2.1(17) . . . . ?
N3 C27 C28 C29 -2.9(12) . . . . ?
N3 C30 C31 C32 -174.5(10) . . . . ?
N3 C30 C31 C38 0.3(17) . . . . ?
N4 C38 C39 C40 -1.8(12) . . . . ?
C1 N1 C4 C3 -5.3(11) . . . . ?
C1 N1 C4 C5 171.2(9) . . . . ?
C1 C2 C3 C4 -3.6(12) . . . . ?
C2 C1 C41 N4 -167.2(12) . . . . ?
C2 C1 C41 C40 2(2) . . . . ?
C2 C3 C4 N1 5.5(12) . . . . ?
C2 C3 C4 C5 -170.7(11) . . . . ?
C3 C4 C5 C6 -5.5(17) . . . . ?
C3 C4 C5 C12 169.7(11) . . . . ?
C4 N1 C1 C2 3.2(11) . . . . ?
C4 N1 C1 C41 -168.9(8) . . . . ?
C4 C5 C6 C7 -63.4(14) . . . . ?
C4 C5 C6 C11 113.4(12) . . . . ?
C4 C5 C12 N2 -2.8(16) . . . . ?
C4 C5 C12 C13 -176.6(11) . . . . ?
C5 C6 C7 C8 178.4(11) . . . . ?
C5 C6 C11 C10 -176.8(10) . . . . ?
C5 C12 C13 C14 175.1(10) . . . . ?
C6 C5 C12 N2 172.3(9) . . . . ?
C6 C5 C12 C13 -1.5(16) . . . . ?
C6 C7 C8 C9 -1.7(18) . . . . ?
C7 C6 C11 C10 0.1(16) . . . . ?
C7 C8 C9 C10 0.3(19) . . . . ?
C8 C9 C10 C11 1.3(18) . . . . ?
C9 C10 C11 C6 -1.5(18) . . . . ?
C11 C6 C7 C8 1.5(16) . . . . ?
C12 N2 C15 C14 -2.5(12) . . . . ?
C12 N2 C15 C16 175.9(10) . . . . ?
C12 C5 C6 C7 121.1(11) . . . . ?
C12 C5 C6 C11 -62.1(14) . . . . ?
C12 C13 C14 C15 -1.9(12) . . . . ?
C13 C14 C15 N2 2.8(12) . . . . ?
C13 C14 C15 C16 -175.5(11) . . . . ?
C14 C15 C16 C17 3.5(17) . . . . ?
C14 C15 C16 C27 176.0(11) . . . . ?
C15 N2 C12 C5 -173.7(9) . . . . ?
C15 N2 C12 C13 1.3(12) . . . . ?
C15 C16 C17 C18 57.9(14) . . . . ?
C15 C16 C17 C26 -122.5(11) . . . . ?
C15 C16 C27 N3 4.0(16) . . . . ?
C15 C16 C27 C28 -175.6(10) . . . . ?
C16 C17 C18 C19 177.5(9) . . . . ?
C16 C17 C26 C25 -175.1(11) . . . . ?
C16 C27 C28 C29 176.7(10) . . . . ?
C17 C16 C27 N3 176.5(10) . . . . ?
C17 C16 C27 C28 -3.1(15) . . . . ?
C17 C18 C19 C20 -1.9(15) . . . . ?
C18 C17 C26 C25 4.5(17) . . . . ?
C18 C19 C20 C25 3.4(16) . . . . ?
C18 C19 C20 C21 176.1(14) . . . . ?
C18 C19 C20 C21A -165.9(18) . . . . ?
C19 C20 C25 C26 -1.1(18) . . . . ?
C19 C20 C21 C22 132.1(16) . . . . ?
C19 C20 C21 C23 -106.3(18) . . . . ?
C19 C20 C21 C24 14(2) . . . . ?
C19 C20 C21A C22A 171(2) . . . . ?
C19 C20 C21A C23A -70(3) . . . . ?
C19 C20 C21A C24A 49(3) . . . . ?
C20 C25 C26 C17 -3.0(19) . . . . ?
C25 C20 C21 C22 -55(2) . . . . ?
C25 C20 C21 C23 66(2) . . . . ?
C25 C20 C21 C24 -173.6(15) . . . . ?
C25 C20 C21A C22A 2(4) . . . . ?
C25 C20 C21A C23A 121(2) . . . . ?
C25 C20 C21A C24A -120(3) . . . . ?
C26 C17 C18 C19 -2.1(15) . . . . ?
C27 N3 C30 C29 -3.7(11) . . . . ?
C27 N3 C30 C31 174.0(10) . . . . ?
C27 C16 C17 C18 -115.1(11) . . . . ?
C27 C16 C17 C26 64.4(14) . . . . ?
C27 C28 C29 C30 0.6(12) . . . . ?
C28 C29 C30 N3 1.8(11) . . . . ?
C28 C29 C30 C31 -175.9(10) . . . . ?
C29 C30 C31 C32 2.7(17) . . . . ?
C29 C30 C31 C38 177.5(10) . . . . ?
C30 N3 C27 C16 -175.5(9) . . . . ?
C30 N3 C27 C28 4.2(12) . . . . ?
C30 C31 C32 C33 49.8(18) . . . . ?
C30 C31 C32 C37 -129.3(12) . . . . ?
C30 C31 C38 N4 4.7(16) . . . . ?
C30 C31 C38 C39 -167.7(11) . . . . ?
C31 C32 C33 C34 177.1(15) . . . . ?
C31 C32 C37 C36 -178.1(13) . . . . ?
C31 C38 C39 C40 171.5(11) . . . . ?
C32 C31 C38 N4 179.6(10) . . . . ?
C32 C31 C38 C39 7.2(17) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C32 C37 C36 3(2) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C32 0(2) . . . . ?
C37 C32 C33 C34 -4(2) . . . . ?
C38 N4 C41 C1 169.4(9) . . . . ?
C38 N4 C41 C40 -3.3(11) . . . . ?
C38 C31 C32 C33 -125.2(14) . . . . ?
C38 C31 C32 C37 55.7(16) . . . . ?
C38 C39 C40 C41 -0.2(12) . . . . ?
C39 C40 C41 N4 2.1(12) . . . . ?
C39 C40 C41 C1 -167.7(12) . . . . ?
C41 N4 C38 C31 -170.7(9) . . . . ?
C41 N4 C38 C39 3.2(11) . . . . ?
C41 C1 C2 C3 169.1(12) . . . . ?
C21 C20 C25 C26 -174.0(15) . . . . ?
C21A C20 C25 C26 168.5(19) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.547(2)
2 0.453(2)
