# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 2324049'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 Cl2 O P Ru, C H2 Cl2'
_chemical_formula_sum            'C35 H41 Cl4 O P Ru'
_chemical_formula_weight         751.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.0658(2)
_cell_length_b                   15.2520(4)
_cell_length_c                   11.7038(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.3460(10)
_cell_angle_gamma                90
_cell_volume                     1684.71(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.8693.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22525
_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         29.000
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8 '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7187
_reflns_number_total             8409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.019
_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)+(0.0186P)²+0.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(4)
 0.02(4)
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. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C32') \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C29') = Uanis(C29)
Uanis(C30') = Uanis(C30)
Uanis(C32') = Uanis(C32)
Uanis(C34') = Uanis(C34)
Uanis(C31) = Uanis(C31')
Uanis(C33) = Uanis(C33')
4. Others
 Sof(H27A)=Sof(C29')=Sof(C30')=Sof(H30')=Sof(C31')=Sof(H31')=Sof(C32')=
 Sof(H32')=Sof(C33')=Sof(H33')=Sof(C34')=Sof(H34')=1-FVAR(1)
 Sof(H27)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C27(H27A)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C1S(H1SA,H1SB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C30'(H30'), C31'(H31'), C32'(H32'), C33'(H33'), C34'(H34')
5.d Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34), C29'(C30',C31',C32',C33',C34')
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.2682(5) 0.3566(3) 0.2215(5) 0.0198(11) Uani 1 1 d . . . . .
Ru1 Ru 0.32400(4) 0.47466(2) 0.33933(3) 0.01455(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42989(13) 0.58554(9) 0.49081(12) 0.0239(3) Uani 1 1 d . . . . .
P1 P 0.18252(14) 0.58498(8) 0.22745(12) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.2528(4) 0.6404(2) 0.1457(3) 0.0211(8) Uani 1 1 d . . . . .
C2 C 0.3301(5) 0.4214(3) 0.1707(5) 0.0215(11) Uani 1 1 d . . . . .
H2 H 0.2787 0.4430 0.0914 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.15215(13) 0.45246(7) 0.43544(12) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.4669(5) 0.4554(3) 0.2343(5) 0.0218(13) Uani 1 1 d . . . . .
H3 H 0.5076 0.4978 0.1968 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5424(5) 0.4260(3) 0.3536(5) 0.0195(11) Uani 1 1 d . . . . .
C5 C 0.4780(5) 0.3615(3) 0.4049(5) 0.0204(11) Uani 1 1 d . . . . .
H5 H 0.5266 0.3420 0.4858 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3448(5) 0.3258(3) 0.3396(5) 0.0209(11) Uani 1 1 d . . . . .
C7 C 0.2856(6) 0.2558(3) 0.4012(5) 0.0265(13) Uani 1 1 d . . . . .
H7A H 0.3633 0.2164 0.4488 0.032 Uiso 1 1 calc R U . . .
H7B H 0.2460 0.2841 0.4584 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1708(6) 0.2021(4) 0.3088(6) 0.0347(15) Uani 1 1 d . . . . .
H8A H 0.1249 0.1632 0.3517 0.042 Uiso 1 1 calc R U . . .
H8B H 0.2135 0.1650 0.2613 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0602(6) 0.2629(4) 0.2229(6) 0.0336(15) Uani 1 1 d . . . . .
H9A H -0.0195 0.2278 0.1686 0.040 Uiso 1 1 calc R U . . .
H9B H 0.0225 0.3029 0.2708 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1269(6) 0.3160(4) 0.1468(5) 0.0275(13) Uani 1 1 d . . . . .
H10A H 0.1408 0.2775 0.0839 0.033 Uiso 1 1 calc R U . . .
H10B H 0.0607 0.3633 0.1045 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6966(5) 0.4537(3) 0.4198(5) 0.0252(13) Uani 1 1 d . . . . .
C12 C 0.7413(6) 0.4460(4) 0.5577(5) 0.0366(16) Uani 1 1 d . . . . .
H12A H 0.8398 0.4654 0.5953 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7331 0.3848 0.5799 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6798 0.4828 0.5867 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7828(6) 0.3879(4) 0.3726(6) 0.0349(16) Uani 1 1 d . . . . .
H13A H 0.8837 0.4026 0.4072 0.052 Uiso 1 1 calc R U . . .
H13B H 0.7513 0.3911 0.2835 0.052 Uiso 1 1 calc R U . . .
H13C H 0.7679 0.3284 0.3973 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7288(6) 0.5463(4) 0.3876(6) 0.0302(14) Uani 1 1 d . . . . .
H14A H 0.6726 0.5886 0.4146 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7047 0.5511 0.2992 0.045 Uiso 1 1 calc R U . . .
H14C H 0.8299 0.5588 0.4283 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0293(5) 0.5432(3) 0.1040(5) 0.0185(11) Uani 1 1 d . . . . .
C16 C 0.0242(6) 0.5402(3) -0.0155(5) 0.0236(12) Uani 1 1 d . . . . .
H16 H 0.1016 0.5615 -0.0362 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0932(6) 0.5063(4) -0.1045(5) 0.0325(14) Uani 1 1 d . . . . .
H17 H -0.0951 0.5034 -0.1861 0.039 Uiso 1 1 calc R U . . .
C18 C -0.2082(5) 0.4765(5) -0.0773(5) 0.0334(12) Uani 1 1 d . . . . .
H18 H -0.2897 0.4546 -0.1399 0.040 Uiso 1 1 calc R U . . .
C19 C -0.2034(5) 0.4788(5) 0.0421(5) 0.0319(12) Uani 1 1 d . . . . .
H19 H -0.2814 0.4578 0.0621 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0845(6) 0.5120(3) 0.1330(5) 0.0250(13) Uani 1 1 d . . . . .
H20 H -0.0812 0.5132 0.2151 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0952(5) 0.6689(3) 0.2877(5) 0.0220(12) Uani 1 1 d . . . . .
C22 C 0.0249(6) 0.7344(4) 0.2067(5) 0.0290(13) Uani 1 1 d . . . . .
H22 H 0.0303 0.7357 0.1272 0.035 Uiso 1 1 calc R U . . .
C23 C -0.0532(6) 0.7979(4) 0.2403(6) 0.0357(15) Uani 1 1 d . . . . .
H23 H -0.1000 0.8428 0.1845 0.043 Uiso 1 1 calc R U . . .
C24 C -0.0626(6) 0.7957(4) 0.3543(6) 0.0343(15) Uani 1 1 d . . . . .
H24 H -0.1176 0.8383 0.3771 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0078(6) 0.7316(4) 0.4360(6) 0.0311(14) Uani 1 1 d . . . . .
H25 H 0.0016 0.7307 0.5152 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0883(6) 0.6677(3) 0.4038(5) 0.0261(13) Uani 1 1 d . . . . .
H26 H 0.1375 0.6241 0.4608 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3933(6) 0.6804(3) 0.1947(5) 0.0222(12) Uani 1 1 d . . . . .
H27 H 0.4595 0.6387 0.2533 0.027 Uiso 0.58(3) 1 calc R U P A 1
H27A H 0.4589 0.6388 0.2538 0.027 Uiso 0.42(3) 1 calc R U P A 2
C28 C 0.3878(7) 0.7651(4) 0.2602(6) 0.0358(15) Uani 1 1 d . . . . .
H28A H 0.3147 0.8034 0.2061 0.054 Uiso 1 1 calc R U . . .
H28B H 0.4800 0.7944 0.2835 0.054 Uiso 1 1 calc R U . . .
H28C H 0.3651 0.7522 0.3334 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4422(15) 0.6942(10) 0.0866(10) 0.0237(12) Uani 0.58(3) 1 d G U P A 1
C30 C 0.5877(14) 0.6911(10) 0.1122(9) 0.029(3) Uani 0.58(3) 1 d G U P A 1
H30 H 0.6502 0.6836 0.1937 0.035 Uiso 0.58(3) 1 calc R U P A 1
C31 C 0.6418(11) 0.6989(9) 0.0183(13) 0.036(3) Uani 0.58(3) 1 d G U P A 1
H31 H 0.7412 0.6968 0.0358 0.043 Uiso 0.58(3) 1 calc R U P A 1
C32 C 0.5504(15) 0.7099(9) -0.1010(10) 0.038(3) Uani 0.58(3) 1 d G . P A 1
H32 H 0.5874 0.7153 -0.1651 0.046 Uiso 0.58(3) 1 calc R U P A 1
C33 C 0.4049(13) 0.7130(11) -0.1266(8) 0.034(3) Uani 0.58(3) 1 d G U P A 1
H33 H 0.3424 0.7205 -0.2081 0.041 Uiso 0.58(3) 1 calc R U P A 1
C34 C 0.3508(11) 0.7051(11) -0.0327(12) 0.030(3) Uani 0.58(3) 1 d G U P A 1
H34 H 0.2514 0.7073 -0.0502 0.036 Uiso 0.58(3) 1 calc R U P A 1
C29' C 0.443(2) 0.6934(14) 0.0898(13) 0.0237(12) Uani 0.42(3) 1 d G . P A 2
C30' C 0.579(2) 0.6734(14) 0.0913(16) 0.029(3) Uani 0.42(3) 1 d G . P A 2
H30' H 0.6470 0.6497 0.1628 0.035 Uiso 0.42(3) 1 calc R U P A 2
C31' C 0.6142(18) 0.6879(12) -0.012(2) 0.036(3) Uani 0.42(3) 1 d G . P A 2
H31' H 0.7067 0.6743 -0.0107 0.043 Uiso 0.42(3) 1 calc R U P A 2
C32' C 0.514(2) 0.7225(12) -0.1164(14) 0.038(3) Uani 0.42(3) 1 d G U P A 2
H32' H 0.5386 0.7325 -0.1868 0.046 Uiso 0.42(3) 1 calc R U P A 2
C33' C 0.3790(17) 0.7425(14) -0.1179(13) 0.034(3) Uani 0.42(3) 1 d G . P A 2
H33' H 0.3107 0.7661 -0.1895 0.041 Uiso 0.42(3) 1 calc R U P A 2
C34' C 0.3435(16) 0.7279(14) -0.0149(17) 0.030(3) Uani 0.42(3) 1 d G . P A 2
H34' H 0.2510 0.7416 -0.0159 0.036 Uiso 0.42(3) 1 calc R U P A 2
Cl1S Cl 0.38609(18) 0.43885(12) 0.86172(18) 0.0508(5) Uani 1 1 d . . . . .
C1S C 0.3259(6) 0.5144(4) 0.7417(6) 0.0406(16) Uani 1 1 d . . . . .
H1SA H 0.3240 0.4861 0.6650 0.049 Uiso 1 1 calc R U . . .
H1SB H 0.3924 0.5645 0.7579 0.049 Uiso 1 1 calc R U . . .
Cl2S Cl 0.15335(17) 0.55360(12) 0.72407(16) 0.0448(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 Ru1 2.219(5) . ?
C1 C2 1.406(7) . ?
C1 C6 1.409(7) . ?
C1 C10 1.518(7) . ?
Ru1 Cl1 2.4135(13) . ?
Ru1 P1 2.2972(13) . ?
Ru1 C2 2.155(5) . ?
Ru1 Cl2 2.3927(12) . ?
Ru1 C3 2.213(5) . ?
Ru1 C4 2.270(5) . ?
Ru1 C5 2.268(5) . ?
Ru1 C6 2.280(5) . ?
P1 O1 1.613(4) . ?
P1 C15 1.823(5) . ?
P1 C21 1.827(5) . ?
O1 C27 1.462(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(7) . ?
C4 C5 1.421(7) . ?
C4 C11 1.533(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(7) . ?
C6 C7 1.521(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(8) . ?
C11 C13 1.548(7) . ?
C11 C14 1.526(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 1.383(7) . ?
C15 C20 1.387(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(7) . ?
C21 C26 1.385(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(7) . ?
C26 H26 0.9500 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28 1.513(7) . ?
C27 C29 1.523(11) . ?
C27 C29' 1.494(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C29' C30' 1.3900 . ?
C29' C34' 1.3900 . ?
C30' H30' 0.9500 . ?
C30' C31' 1.3900 . ?
C31' H31' 0.9500 . ?
C31' C32' 1.3900 . ?
C32' H32' 0.9500 . ?
C32' C33' 1.3900 . ?
C33' H33' 0.9500 . ?
C33' C34' 1.3900 . ?
C34' H34' 0.9500 . ?
Cl1S C1S 1.755(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl2S 1.780(6) . ?

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
C2 C1 Ru1 68.8(3) . . ?
C2 C1 C6 118.5(5) . . ?
C2 C1 C10 120.5(5) . . ?
C6 C1 Ru1 74.1(3) . . ?
C6 C1 C10 120.8(5) . . ?
C10 C1 Ru1 132.3(4) . . ?
C1 Ru1 Cl1 167.73(13) . . ?
C1 Ru1 P1 105.50(14) . . ?
C1 Ru1 Cl2 96.27(14) . . ?
C1 Ru1 C4 79.06(18) . . ?
C1 Ru1 C5 65.68(18) . . ?
C1 Ru1 C6 36.46(19) . . ?
P1 Ru1 Cl1 86.18(5) . . ?
P1 Ru1 Cl2 88.02(5) . . ?
C2 Ru1 C1 37.46(19) . . ?
C2 Ru1 Cl1 142.29(15) . . ?
C2 Ru1 P1 87.90(14) . . ?
C2 Ru1 Cl2 129.24(14) . . ?
C2 Ru1 C3 37.83(18) . . ?
C2 Ru1 C4 67.00(19) . . ?
C2 Ru1 C5 77.83(19) . . ?
C2 Ru1 C6 66.03(19) . . ?
Cl2 Ru1 Cl1 87.74(4) . . ?
C3 Ru1 C1 67.67(18) . . ?
C3 Ru1 Cl1 107.14(14) . . ?
C3 Ru1 P1 100.03(13) . . ?
C3 Ru1 Cl2 163.40(13) . . ?
C3 Ru1 C4 36.67(18) . . ?
C3 Ru1 C5 65.63(18) . . ?
C3 Ru1 C6 77.96(18) . . ?
C4 Ru1 Cl1 90.33(14) . . ?
C4 Ru1 P1 132.36(14) . . ?
C4 Ru1 Cl2 139.36(14) . . ?
C4 Ru1 C6 65.69(17) . . ?
C5 Ru1 Cl1 102.09(13) . . ?
C5 Ru1 P1 164.93(14) . . ?
C5 Ru1 Cl2 104.72(13) . . ?
C5 Ru1 C4 36.50(17) . . ?
C5 Ru1 C6 35.90(17) . . ?
C6 Ru1 Cl1 132.85(15) . . ?
C6 Ru1 P1 140.22(14) . . ?
C6 Ru1 Cl2 86.55(13) . . ?
O1 P1 Ru1 114.18(14) . . ?
O1 P1 C15 97.9(2) . . ?
O1 P1 C21 103.3(2) . . ?
C15 P1 Ru1 112.45(16) . . ?
C15 P1 C21 99.4(2) . . ?
C21 P1 Ru1 125.4(2) . . ?
C27 O1 P1 123.3(3) . . ?
C1 C2 Ru1 73.7(3) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(5) . . ?
Ru1 C2 H2 125.8 . . ?
C3 C2 Ru1 73.3(3) . . ?
C3 C2 H2 119.0 . . ?
Ru1 C3 H3 129.4 . . ?
C2 C3 Ru1 68.9(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 Ru1 73.9(3) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 Ru1 69.4(3) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C11 121.0(5) . . ?
C5 C4 Ru1 71.6(3) . . ?
C5 C4 C11 120.5(5) . . ?
C11 C4 Ru1 137.0(4) . . ?
Ru1 C5 H5 129.1 . . ?
C4 C5 Ru1 71.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 Ru1 72.5(3) . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 Ru1 69.4(3) . . ?
C1 C6 C7 121.9(5) . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 Ru1 71.6(3) . . ?
C5 C6 C7 118.2(5) . . ?
C7 C6 Ru1 130.4(4) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.6(5) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 110.0(5) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.9(5) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C1 C10 C9 113.3(5) . . ?
C1 C10 H10A 108.9 . . ?
C1 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C4 C11 C13 103.6(4) . . ?
C12 C11 C4 112.9(4) . . ?
C12 C11 C13 109.4(5) . . ?
C12 C11 C14 108.9(5) . . ?
C14 C11 C4 113.2(4) . . ?
C14 C11 C13 108.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 122.5(4) . . ?
C16 C15 C20 119.5(5) . . ?
C20 C15 P1 118.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P1 116.1(4) . . ?
C26 C21 P1 124.4(4) . . ?
C26 C21 C22 119.4(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.1(5) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
O1 C27 H27 109.1 . . ?
O1 C27 H27A 108.8 . . ?
O1 C27 C28 110.7(4) . . ?
O1 C27 C29 106.3(6) . . ?
O1 C27 C29' 106.8(9) . . ?
C28 C27 H27 109.1 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 C29 112.5(7) . . ?
C29 C27 H27 109.1 . . ?
C29' C27 H27A 108.8 . . ?
C29' C27 C28 112.7(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 115.9(9) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 C27 124.0(9) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30' C29' C27 124.7(13) . . ?
C30' C29' C34' 120.0 . . ?
C34' C29' C27 115.3(13) . . ?
C29' C30' H30' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32' 120.0 . . ?
C32' C33' H33' 120.0 . . ?
C34' C33' C32' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C29' C34' H34' 120.0 . . ?
C33' C34' C29' 120.0 . . ?
C33' C34' H34' 120.0 . . ?
Cl1S C1S H1SA 109.4 . . ?
Cl1S C1S H1SB 109.3 . . ?
Cl1S C1S Cl2S 111.4(4) . . ?
H1SA C1S H1SB 108.0 . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?

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
C1 C2 C3 Ru1 -57.9(4) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C1 C6 C7 C8 21.6(7) . . . . ?
Ru1 C1 C2 C3 57.7(4) . . . . ?
Ru1 C1 C6 C5 -52.7(4) . . . . ?
Ru1 C1 C6 C7 125.6(5) . . . . ?
Ru1 C1 C10 C9 -79.0(6) . . . . ?
Ru1 P1 O1 C27 -52.2(4) . . . . ?
Ru1 P1 C15 C16 -100.7(4) . . . . ?
Ru1 P1 C15 C20 78.0(4) . . . . ?
Ru1 P1 C21 C22 174.3(3) . . . . ?
Ru1 P1 C21 C26 -9.8(6) . . . . ?
Ru1 C2 C3 C4 55.8(4) . . . . ?
Ru1 C3 C4 C5 54.5(4) . . . . ?
Ru1 C3 C4 C11 -133.3(5) . . . . ?
Ru1 C4 C5 C6 54.8(5) . . . . ?
Ru1 C4 C11 C12 65.6(7) . . . . ?
Ru1 C4 C11 C13 -176.1(4) . . . . ?
Ru1 C4 C11 C14 -58.7(7) . . . . ?
Ru1 C5 C6 C1 51.7(4) . . . . ?
Ru1 C5 C6 C7 -126.7(4) . . . . ?
Ru1 C6 C7 C8 110.7(5) . . . . ?
P1 O1 C27 C28 -79.1(5) . . . . ?
P1 O1 C27 C29 158.5(6) . . . . ?
P1 O1 C27 C29' 157.9(9) . . . . ?
P1 C15 C16 C17 178.7(4) . . . . ?
P1 C15 C20 C19 -179.5(5) . . . . ?
P1 C21 C22 C23 175.5(4) . . . . ?
P1 C21 C26 C25 -174.4(4) . . . . ?
O1 P1 C15 C16 19.6(5) . . . . ?
O1 P1 C15 C20 -161.6(4) . . . . ?
O1 P1 C21 C22 41.1(5) . . . . ?
O1 P1 C21 C26 -143.0(4) . . . . ?
O1 C27 C29 C30 -150.5(7) . . . . ?
O1 C27 C29 C34 26.4(11) . . . . ?
O1 C27 C29' C30' -135.3(12) . . . . ?
O1 C27 C29' C34' 44.6(13) . . . . ?
C2 C1 C6 Ru1 54.4(4) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
C2 C1 C6 C7 -180.0(5) . . . . ?
C2 C1 C10 C9 -167.2(5) . . . . ?
C2 C3 C4 Ru1 -53.4(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C4 C11 173.2(4) . . . . ?
C3 C4 C5 Ru1 -53.4(4) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C3 C4 C11 C12 158.1(5) . . . . ?
C3 C4 C11 C13 -83.6(6) . . . . ?
C3 C4 C11 C14 33.8(7) . . . . ?
C4 C5 C6 C1 -2.8(8) . . . . ?
C4 C5 C6 Ru1 -54.5(4) . . . . ?
C4 C5 C6 C7 178.8(5) . . . . ?
C5 C4 C11 C12 -29.9(7) . . . . ?
C5 C4 C11 C13 88.4(6) . . . . ?
C5 C4 C11 C14 -154.2(5) . . . . ?
C5 C6 C7 C8 -160.1(5) . . . . ?
C6 C1 C2 Ru1 -57.0(4) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C6 C1 C10 C9 17.5(7) . . . . ?
C6 C7 C8 C9 -51.1(6) . . . . ?
C7 C8 C9 C10 65.4(7) . . . . ?
C8 C9 C10 C1 -47.0(7) . . . . ?
C10 C1 C2 Ru1 127.5(5) . . . . ?
C10 C1 C2 C3 -174.8(5) . . . . ?
C10 C1 C6 Ru1 -130.2(5) . . . . ?
C10 C1 C6 C5 177.2(5) . . . . ?
C10 C1 C6 C7 -4.5(7) . . . . ?
C11 C4 C5 Ru1 134.3(5) . . . . ?
C11 C4 C5 C6 -170.9(5) . . . . ?
C15 P1 O1 C27 -171.2(4) . . . . ?
C15 P1 C21 C22 -59.4(5) . . . . ?
C15 P1 C21 C26 116.5(5) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C15 C20 C19 -0.8(8) . . . . ?
C16 C17 C18 C19 -1.6(10) . . . . ?
C17 C18 C19 C20 0.8(11) . . . . ?
C18 C19 C20 C15 0.4(10) . . . . ?
C20 C15 C16 C17 0.0(8) . . . . ?
C21 P1 O1 C27 87.2(4) . . . . ?
C21 P1 C15 C16 124.6(4) . . . . ?
C21 P1 C15 C20 -56.7(4) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C22 C21 C26 C25 1.4(8) . . . . ?
C22 C23 C24 C25 1.4(9) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C24 C25 C26 C21 -0.8(8) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
C27 C29 C30 C31 177.0(12) . . . . ?
C27 C29 C34 C33 -176.8(13) . . . . ?
C27 C29' C30' C31' 179.9(18) . . . . ?
C27 C29' C34' C33' -179.9(16) . . . . ?
C28 C27 C29 C30 88.2(9) . . . . ?
C28 C27 C29 C34 -94.8(10) . . . . ?
C28 C27 C29' C30' 102.9(13) . . . . ?
C28 C27 C29' C34' -77.2(13) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29' C30' C31' C32' 0.0 . . . . ?
C30' C29' C34' C33' 0.0 . . . . ?
C30' C31' C32' C33' 0.0 . . . . ?
C31' C32' C33' C34' 0.0 . . . . ?
C32' C33' C34' C29' 0.0 . . . . ?
C34' C29' C30' C31' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(4)
2 0.02(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8hMe
_database_code_depnum_ccdc_archive 'CCDC 2324050'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_vrf_PLAT341_8hMe                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0172 Ang.  
RESPONSE: The best available crystal was small, of low relective power and
suffered from a disorder. 
;
_audit_creation_date             2024-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H19 Br N2 O2'
_chemical_formula_sum            'C15 H19 Br N2 O2'
_chemical_formula_weight         339.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.049(3)
_cell_length_b                   11.480(5)
_cell_length_c                   19.450(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.623(4)
_cell_angle_gamma                90
_cell_volume                     1556.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    220
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.3359
_exptl_absorpt_correction_T_min  0.2161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.6433.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24861
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      220.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                3457
_reflns_number_total             6497
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+3.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C12 \\sim C15'-C12
 with sigma of 0.02
 C15"-C12A \\sim C15A-C12A
 with sigma of 0.02
 C14"-C12A \\sim C14A-C12A
 with sigma of 0.02
 C13A-C12A \\sim C13"-C12A
 with sigma of 0.02
 C13-C12 \\sim C13'-C12
 with sigma of 0.02
 C14'-C12 \\sim C14-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C15") \\sim Ueq, Uanis(C14") \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C14') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) = Uanis(C15')
Uanis(C13A) = Uanis(C13")
Uanis(C14") = Uanis(C14A)
Uanis(C15") = Uanis(C15A)
Uanis(C14) = Uanis(C14')
Uanis(C13') = Uanis(C13)
4. Others
 Sof(C13")=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14")=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15")=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(1)
 Sof(C13')=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C15')=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(C14')=Sof(H14J)=Sof(H14K)=Sof(H14L)=1-FVAR(2)
 Sof(C15)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C14)=Sof(H14G)=Sof(H14H)=Sof(H14I)=
 Sof(C13)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2)
5.a Riding coordinates:
 N4A(H4AA), N2(H2)
5.b Ternary CH refined with riding coordinates:
 C1A(H1A), C1(H1)
5.c Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C9(H9A,H9B)
5.d Me refined with riding coordinates:
 C15'(H15J,H15K,H15L)
5.e Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C7A(H7A), C4(H4), C5(H5), C7(H7)
5.f Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C13A(H13A,H13B,H13C), C13"(H13D,H13E,H13F), C14"(H14A,
 H14B,H14C), C14A(H14D,H14E,H14F), C15"(H15A,H15B,H15C), C15A(H15D,H15E,H15F),
 C15(H15G,H15H,H15I), C10(H10D,H10E,H10F), C14(H14G,H14H,H14I), C13(H13G,H13H,
 H13I), C13'(H13J,H13K,H13L), C14'(H14J,H14K,H14L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1A Br -0.0290(2) 0.56561(12) 0.27215(10) 0.0858(6) Uani 1 1 d . . . . .
O1A O 0.0491(9) 1.1491(8) 0.2140(4) 0.057(2) Uani 1 1 d . . . . .
C1A C 0.0382(12) 1.0987(11) 0.3965(5) 0.045(3) Uani 1 1 d . . . . .
H1A H -0.0360 1.1487 0.4243 0.054 Uiso 1 1 calc R U . . .
O2A O 0.1341(11) 1.1281(12) 0.5344(4) 0.096(3) Uani 1 1 d . . . . .
C2A C 0.0329(12) 1.0958(11) 0.2694(6) 0.045(3) Uani 1 1 d . . . . .
C3A C 0.0135(13) 0.9677(10) 0.2701(5) 0.035(3) Uani 1 1 d . . . . .
N3A N 0.0313(12) 1.1543(9) 0.3293(5) 0.048(2) Uani 1 1 d . . . . .
C4A C 0.0282(13) 0.9033(12) 0.2109(6) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.0491 0.9415 0.1700 0.057 Uiso 1 1 calc R U . . .
N4A N 0.2329(10) 1.0963(7) 0.4327(4) 0.040(2) Uani 1 1 d . . . . .
H4AA H 0.3408 1.0865 0.4116 0.049 Uiso 1 1 d R U . . .
C5A C 0.0124(14) 0.7828(13) 0.2115(6) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.0186 0.7389 0.1711 0.064 Uiso 1 1 calc R U . . .
C6A C -0.0121(15) 0.7302(9) 0.2718(7) 0.042(3) Uani 1 1 d . . . . .
C7A C -0.0302(13) 0.7891(11) 0.3306(6) 0.042(3) Uani 1 1 d . . . . .
H7A H -0.0515 0.7487 0.3708 0.051 Uiso 1 1 calc R U . . .
C8A C -0.0170(13) 0.9111(10) 0.3312(5) 0.031(2) Uani 1 1 d . . . . .
C9A C -0.0586(15) 0.9809(10) 0.3911(5) 0.040(3) Uani 1 1 d . . . . .
H9AA H -0.0169 0.9372 0.4340 0.047 Uiso 1 1 calc R U . . .
H9AB H -0.1977 0.9922 0.3871 0.047 Uiso 1 1 calc R U . . .
C10A C 0.0600(19) 1.2818(11) 0.3307(8) 0.077(4) Uani 1 1 d . . . . .
H10A H -0.0417 1.3187 0.3513 0.116 Uiso 1 1 calc R U . . .
H10B H 0.0575 1.3103 0.2836 0.116 Uiso 1 1 calc R U . . .
H10C H 0.1830 1.3001 0.3581 0.116 Uiso 1 1 calc R U . . .
C11A C 0.2698(14) 1.1127(10) 0.5016(6) 0.052(3) Uani 1 1 d . . . . .
C12A C 0.4756(15) 1.1124(12) 0.5376(6) 0.058(3) Uani 1 1 d D . . . .
C13A C 0.626(2) 1.082(2) 0.4967(10) 0.066(5) Uani 0.658(13) 1 d D U P A 1
H13A H 0.6105 1.0021 0.4812 0.099 Uiso 0.658(13) 1 calc R U P A 1
H13B H 0.7508 1.0915 0.5252 0.099 Uiso 0.658(13) 1 calc R U P A 1
H13C H 0.6181 1.1333 0.4566 0.099 Uiso 0.658(13) 1 calc R U P A 1
C13" C 0.583(5) 1.008(3) 0.519(2) 0.066(5) Uani 0.342(13) 1 d D . P A 2
H13D H 0.5209 0.9381 0.5333 0.099 Uiso 0.342(13) 1 calc R U P A 2
H13E H 0.7136 1.0112 0.5437 0.099 Uiso 0.342(13) 1 calc R U P A 2
H13F H 0.5844 1.0062 0.4697 0.099 Uiso 0.342(13) 1 calc R U P A 2
C14" C 0.503(7) 1.165(5) 0.6083(17) 0.089(7) Uani 0.342(13) 1 d D U P A 2
H14A H 0.3939 1.2138 0.6134 0.133 Uiso 0.342(13) 1 calc R U P A 2
H14B H 0.6191 1.2119 0.6145 0.133 Uiso 0.342(13) 1 calc R U P A 2
H14C H 0.5149 1.1036 0.6429 0.133 Uiso 0.342(13) 1 calc R U P A 2
C14A C 0.480(3) 1.036(2) 0.6022(10) 0.089(7) Uani 0.658(13) 1 d D . P A 1
H14D H 0.3853 1.0639 0.6298 0.133 Uiso 0.658(13) 1 calc R U P A 1
H14E H 0.6062 1.0388 0.6296 0.133 Uiso 0.658(13) 1 calc R U P A 1
H14F H 0.4496 0.9560 0.5880 0.133 Uiso 0.658(13) 1 calc R U P A 1
C15" C 0.597(6) 1.201(4) 0.496(2) 0.082(6) Uani 0.342(13) 1 d D U P A 2
H15A H 0.6003 1.1718 0.4494 0.122 Uiso 0.342(13) 1 calc R U P A 2
H15B H 0.7266 1.2082 0.5205 0.122 Uiso 0.342(13) 1 calc R U P A 2
H15C H 0.5358 1.2773 0.4930 0.122 Uiso 0.342(13) 1 calc R U P A 2
C15A C 0.502(3) 1.236(2) 0.5716(13) 0.082(6) Uani 0.658(13) 1 d D . P A 1
H15D H 0.4942 1.2944 0.5354 0.122 Uiso 0.658(13) 1 calc R U P A 1
H15E H 0.6259 1.2400 0.6007 0.122 Uiso 0.658(13) 1 calc R U P A 1
H15F H 0.4013 1.2490 0.5997 0.122 Uiso 0.658(13) 1 calc R U P A 1
Br1 Br 0.4890(2) 0.63126(14) 0.11236(8) 0.0807(5) Uani 1 1 d . . . . .
O1 O 0.5059(9) 1.1073(8) 0.3253(4) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.4154(11) 1.3648(7) 0.0468(4) 0.057(2) Uani 1 1 d . . . . .
N1 N 0.5365(14) 1.2031(11) 0.2250(6) 0.055(3) Uani 1 1 d . . . . .
N2 N 0.3191(11) 1.2362(8) 0.1212(5) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.2371 1.2062 0.1503 0.057 Uiso 1 1 d R U . . .
C15 C -0.007(3) 1.4069(17) 0.1077(10) 0.081(6) Uani 0.894(17) 1 d D U P B 1
H15G H -0.1398 1.4297 0.0928 0.121 Uiso 0.894(17) 1 calc R U P B 1
H15H H 0.0685 1.4754 0.1224 0.121 Uiso 0.894(17) 1 calc R U P B 1
H15I H -0.0012 1.3526 0.1461 0.121 Uiso 0.894(17) 1 calc R U P B 1
C10 C 0.537(2) 1.3164(13) 0.2602(7) 0.077(5) Uani 1 1 d . . . . .
H10D H 0.4138 1.3540 0.2473 0.116 Uiso 1 1 calc R U . . .
H10E H 0.6374 1.3651 0.2463 0.116 Uiso 1 1 calc R U . . .
H10F H 0.5610 1.3049 0.3101 0.116 Uiso 1 1 calc R U . . .
C8 C 0.5307(13) 0.9861(11) 0.1542(6) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.0725(14) 1.3481(9) 0.0464(5) 0.038(3) Uani 1 1 d D . . . .
C2 C 0.5157(12) 1.1038(12) 0.2610(6) 0.052(4) Uani 1 1 d . . . . .
C1 C 0.5173(15) 1.2064(11) 0.1486(6) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.5998 1.2703 0.1360 0.053 Uiso 1 1 calc R U . . .
C14 C 0.061(2) 1.4268(15) -0.0165(8) 0.063(5) Uani 0.894(17) 1 d D . P B 1
H14G H 0.1183 1.3881 -0.0526 0.094 Uiso 0.894(17) 1 calc R U P B 1
H14H H 0.1289 1.4988 -0.0035 0.094 Uiso 0.894(17) 1 calc R U P B 1
H14I H -0.0727 1.4440 -0.0337 0.094 Uiso 0.894(17) 1 calc R U P B 1
C13 C -0.039(2) 1.2376(12) 0.0284(10) 0.067(5) Uani 0.894(17) 1 d D . P B 1
H13G H -0.0225 1.1860 0.0683 0.101 Uiso 0.894(17) 1 calc R U P B 1
H13H H 0.0087 1.1996 -0.0103 0.101 Uiso 0.894(17) 1 calc R U P B 1
H13I H -0.1735 1.2559 0.0154 0.101 Uiso 0.894(17) 1 calc R U P B 1
C9 C 0.5868(14) 1.0944(10) 0.1194(5) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.5357 1.0901 0.0698 0.060 Uiso 1 1 calc R U . . .
H9B H 0.7271 1.0971 0.1237 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4870(14) 0.8885(14) 0.2595(7) 0.055(4) Uani 1 1 d . . . . .
H4 H 0.4737 0.8917 0.3068 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2836(15) 1.3185(9) 0.0710(5) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.4837(15) 0.7817(13) 0.2270(7) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.4731 0.7130 0.2525 0.066 Uiso 1 1 calc R U . . .
C13' C -0.075(14) 1.273(11) 0.073(7) 0.067(5) Uani 0.106(17) 1 d D U P B 2
H13J H -0.0783 1.2914 0.1217 0.101 Uiso 0.106(17) 1 calc R U P B 2
H13K H -0.0414 1.1918 0.0689 0.101 Uiso 0.106(17) 1 calc R U P B 2
H13L H -0.1998 1.2879 0.0463 0.101 Uiso 0.106(17) 1 calc R U P B 2
C15' C 0.03(3) 1.445(13) 0.097(9) 0.081(6) Uani 0.106(17) 1 d D . P B 2
H15J H 0.1055 1.5125 0.0923 0.121 Uiso 0.106(17) 1 calc R U P B 2
H15K H -0.1081 1.4662 0.0861 0.121 Uiso 0.106(17) 1 calc R U P B 2
H15L H 0.0522 1.4161 0.1445 0.121 Uiso 0.106(17) 1 calc R U P B 2
C14' C 0.026(16) 1.321(12) -0.030(2) 0.063(5) Uani 0.106(17) 1 d D U P B 2
H14J H 0.0432 1.2383 -0.0378 0.094 Uiso 0.106(17) 1 calc R U P B 2
H14K H 0.1109 1.3648 -0.0557 0.094 Uiso 0.106(17) 1 calc R U P B 2
H14L H -0.1061 1.3423 -0.0472 0.094 Uiso 0.106(17) 1 calc R U P B 2
C3 C 0.5090(15) 0.9897(12) 0.2248(7) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.5202(14) 0.8772(12) 0.1208(7) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.5297 0.8731 0.0731 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4960(13) 0.7760(12) 0.1570(7) 0.049(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1A C6A 1.893(11) . ?
O1A C2A 1.258(12) . ?
C1A H1A 0.9900 . ?
C1A N3A 1.450(13) . ?
C1A N4A 1.445(11) . ?
C1A C9A 1.511(15) . ?
O2A C11A 1.239(11) . ?
C2A C3A 1.477(16) . ?
C2A N3A 1.346(14) . ?
C3A C4A 1.386(15) . ?
C3A C8A 1.398(14) . ?
N3A C10A 1.477(15) . ?
C4A H4A 0.9400 . ?
C4A C5A 1.388(17) . ?
N4A H4AA 0.9230 . ?
N4A C11A 1.341(12) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.353(16) . ?
C6A C7A 1.351(15) . ?
C7A H7A 0.9400 . ?
C7A C8A 1.404(15) . ?
C8A C9A 1.479(14) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C11A C12A 1.513(14) . ?
C12A C13A 1.461(18) . ?
C12A C13" 1.49(3) . ?
C12A C14" 1.49(3) . ?
C12A C14A 1.53(2) . ?
C12A C15" 1.62(3) . ?
C12A C15A 1.56(2) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C13" H13D 0.9700 . ?
C13" H13E 0.9700 . ?
C13" H13F 0.9700 . ?
C14" H14A 0.9700 . ?
C14" H14B 0.9700 . ?
C14" H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C15" H15A 0.9700 . ?
C15" H15B 0.9700 . ?
C15" H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
Br1 C6 1.873(13) . ?
O1 C2 1.263(12) . ?
O2 C11 1.224(12) . ?
N1 C10 1.470(17) . ?
N1 C2 1.357(15) . ?
N1 C1 1.473(15) . ?
N2 H2 0.9334 . ?
N2 C1 1.459(13) . ?
N2 C11 1.355(13) . ?
C15 H15G 0.9700 . ?
C15 H15H 0.9700 . ?
C15 H15I 0.9700 . ?
C15 C12 1.547(17) . ?
C10 H10D 0.9700 . ?
C10 H10E 0.9700 . ?
C10 H10F 0.9700 . ?
C8 C9 1.497(15) . ?
C8 C3 1.405(16) . ?
C8 C7 1.406(16) . ?
C12 C14 1.513(16) . ?
C12 C13 1.505(16) . ?
C12 C11 1.531(14) . ?
C12 C13' 1.50(3) . ?
C12 C15' 1.55(3) . ?
C12 C14' 1.52(3) . ?
C2 C3 1.485(18) . ?
C1 H1 0.9900 . ?
C1 C9 1.515(16) . ?
C14 H14G 0.9700 . ?
C14 H14H 0.9700 . ?
C14 H14I 0.9700 . ?
C13 H13G 0.9700 . ?
C13 H13H 0.9700 . ?
C13 H13I 0.9700 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C4 H4 0.9400 . ?
C4 C5 1.378(18) . ?
C4 C3 1.363(18) . ?
C5 H5 0.9400 . ?
C5 C6 1.379(16) . ?
C13' H13J 0.9700 . ?
C13' H13K 0.9700 . ?
C13' H13L 0.9700 . ?
C15' H15J 0.9700 . ?
C15' H15K 0.9700 . ?
C15' H15L 0.9700 . ?
C14' H14J 0.9700 . ?
C14' H14K 0.9700 . ?
C14' H14L 0.9700 . ?
C7 H7 0.9400 . ?
C7 C6 1.382(17) . ?

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
N3A C1A H1A 106.7 . . ?
N3A C1A C9A 112.2(9) . . ?
N4A C1A H1A 106.7 . . ?
N4A C1A N3A 110.4(8) . . ?
N4A C1A C9A 113.8(9) . . ?
C9A C1A H1A 106.7 . . ?
O1A C2A C3A 120.8(11) . . ?
O1A C2A N3A 120.8(11) . . ?
N3A C2A C3A 118.4(10) . . ?
C4A C3A C2A 120.3(10) . . ?
C4A C3A C8A 119.9(10) . . ?
C8A C3A C2A 119.8(10) . . ?
C1A N3A C10A 115.7(10) . . ?
C2A N3A C1A 123.9(10) . . ?
C2A N3A C10A 119.5(10) . . ?
C3A C4A H4A 119.7 . . ?
C3A C4A C5A 120.6(11) . . ?
C5A C4A H4A 119.7 . . ?
C1A N4A H4AA 124.9 . . ?
C11A N4A C1A 120.7(8) . . ?
C11A N4A H4AA 114.3 . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A C4A 118.3(11) . . ?
C6A C5A H5A 120.9 . . ?
C5A C6A Br1A 117.7(10) . . ?
C7A C6A Br1A 118.8(9) . . ?
C7A C6A C5A 123.4(11) . . ?
C6A C7A H7A 120.3 . . ?
C6A C7A C8A 119.4(10) . . ?
C8A C7A H7A 120.3 . . ?
C3A C8A C7A 118.4(10) . . ?
C3A C8A C9A 119.4(10) . . ?
C7A C8A C9A 121.7(10) . . ?
C1A C9A H9AA 108.9 . . ?
C1A C9A H9AB 108.9 . . ?
C8A C9A C1A 113.5(9) . . ?
C8A C9A H9AA 108.9 . . ?
C8A C9A H9AB 108.9 . . ?
H9AA C9A H9AB 107.7 . . ?
N3A C10A H10A 109.5 . . ?
N3A C10A H10B 109.5 . . ?
N3A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O2A C11A N4A 119.1(9) . . ?
O2A C11A C12A 121.6(9) . . ?
N4A C11A C12A 119.4(9) . . ?
C11A C12A C14A 106.2(12) . . ?
C11A C12A C15" 107.9(18) . . ?
C11A C12A C15A 103.7(12) . . ?
C13A C12A C11A 118.3(11) . . ?
C13A C12A C14A 112.7(15) . . ?
C13A C12A C15A 113.3(15) . . ?
C13" C12A C11A 112.3(18) . . ?
C13" C12A C15" 94(2) . . ?
C14" C12A C11A 114(2) . . ?
C14" C12A C13" 123(3) . . ?
C14" C12A C15" 101(3) . . ?
C14A C12A C15A 100.8(15) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C13" H13D 109.5 . . ?
C12A C13" H13E 109.5 . . ?
C12A C13" H13F 109.5 . . ?
H13D C13" H13E 109.5 . . ?
H13D C13" H13F 109.5 . . ?
H13E C13" H13F 109.5 . . ?
C12A C14" H14A 109.5 . . ?
C12A C14" H14B 109.5 . . ?
C12A C14" H14C 109.5 . . ?
H14A C14" H14B 109.5 . . ?
H14A C14" H14C 109.5 . . ?
H14B C14" H14C 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15" H15A 109.5 . . ?
C12A C15" H15B 109.5 . . ?
C12A C15" H15C 109.5 . . ?
H15A C15" H15B 109.5 . . ?
H15A C15" H15C 109.5 . . ?
H15B C15" H15C 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C10 N1 C1 116.1(11) . . ?
C2 N1 C10 119.8(11) . . ?
C2 N1 C1 122.8(11) . . ?
C1 N2 H2 109.8 . . ?
C11 N2 H2 129.1 . . ?
C11 N2 C1 119.3(9) . . ?
H15G C15 H15H 109.5 . . ?
H15G C15 H15I 109.5 . . ?
H15H C15 H15I 109.5 . . ?
C12 C15 H15G 109.5 . . ?
C12 C15 H15H 109.5 . . ?
C12 C15 H15I 109.5 . . ?
N1 C10 H10D 109.5 . . ?
N1 C10 H10E 109.5 . . ?
N1 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C3 C8 C9 119.5(11) . . ?
C3 C8 C7 118.2(11) . . ?
C7 C8 C9 121.9(10) . . ?
C14 C12 C15 112.3(12) . . ?
C14 C12 C11 108.5(9) . . ?
C13 C12 C15 108.1(12) . . ?
C13 C12 C14 110.6(12) . . ?
C13 C12 C11 109.4(10) . . ?
C11 C12 C15 107.8(11) . . ?
C11 C12 C15' 104(9) . . ?
C13' C12 C11 117(5) . . ?
C13' C12 C15' 88(10) . . ?
C13' C12 C14' 100(8) . . ?
C14' C12 C11 109(4) . . ?
C14' C12 C15' 138(10) . . ?
O1 C2 N1 120.7(12) . . ?
O1 C2 C3 119.7(11) . . ?
N1 C2 C3 119.6(11) . . ?
N1 C1 H1 107.5 . . ?
N1 C1 C9 111.7(10) . . ?
N2 C1 N1 108.2(9) . . ?
N2 C1 H1 107.5 . . ?
N2 C1 C9 114.1(10) . . ?
C9 C1 H1 107.5 . . ?
C12 C14 H14G 109.5 . . ?
C12 C14 H14H 109.5 . . ?
C12 C14 H14I 109.5 . . ?
H14G C14 H14H 109.5 . . ?
H14G C14 H14I 109.5 . . ?
H14H C14 H14I 109.5 . . ?
C12 C13 H13G 109.5 . . ?
C12 C13 H13H 109.5 . . ?
C12 C13 H13I 109.5 . . ?
H13G C13 H13H 109.5 . . ?
H13G C13 H13I 109.5 . . ?
H13H C13 H13I 109.5 . . ?
C8 C9 C1 114.4(9) . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C1 C9 H9A 108.7 . . ?
C1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(13) . . ?
O2 C11 N2 120.7(9) . . ?
O2 C11 C12 122.8(10) . . ?
N2 C11 C12 116.5(9) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(13) . . ?
C6 C5 H5 120.2 . . ?
C12 C13' H13J 109.5 . . ?
C12 C13' H13K 109.5 . . ?
C12 C13' H13L 109.5 . . ?
H13J C13' H13K 109.5 . . ?
H13J C13' H13L 109.5 . . ?
H13K C13' H13L 109.5 . . ?
C12 C15' H15J 109.5 . . ?
C12 C15' H15K 109.5 . . ?
C12 C15' H15L 109.5 . . ?
H15J C15' H15K 109.5 . . ?
H15J C15' H15L 109.5 . . ?
H15K C15' H15L 109.5 . . ?
C12 C14' H14J 109.5 . . ?
C12 C14' H14K 109.5 . . ?
C12 C14' H14L 109.5 . . ?
H14J C14' H14K 109.5 . . ?
H14J C14' H14L 109.5 . . ?
H14K C14' H14L 109.5 . . ?
C8 C3 C2 119.2(12) . . ?
C4 C3 C8 119.7(13) . . ?
C4 C3 C2 121.0(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.9(12) . . ?
C6 C7 H7 119.6 . . ?
C5 C6 Br1 119.9(11) . . ?
C5 C6 C7 119.7(13) . . ?
C7 C6 Br1 120.4(10) . . ?

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
Br1A C6A C7A C8A 179.7(7) . . . . ?
O1A C2A C3A C4A 5.2(14) . . . . ?
O1A C2A C3A C8A -175.8(8) . . . . ?
O1A C2A N3A C1A -171.7(8) . . . . ?
O1A C2A N3A C10A -3.5(13) . . . . ?
C1A N4A C11A O2A 1.2(17) . . . . ?
C1A N4A C11A C12A -178.6(10) . . . . ?
O2A C11A C12A C13A 174.1(16) . . . . ?
O2A C11A C12A C13" 129(2) . . . . ?
O2A C11A C12A C14" -17(3) . . . . ?
O2A C11A C12A C14A 46.2(19) . . . . ?
O2A C11A C12A C15" -129(2) . . . . ?
O2A C11A C12A C15A -59.5(18) . . . . ?
C2A C3A C4A C5A 179.2(9) . . . . ?
C2A C3A C8A C7A -178.5(8) . . . . ?
C2A C3A C8A C9A 9.2(14) . . . . ?
C3A C2A N3A C1A 8.8(13) . . . . ?
C3A C2A N3A C10A 177.0(9) . . . . ?
C3A C4A C5A C6A -1.9(15) . . . . ?
C3A C8A C9A C1A -32.0(13) . . . . ?
N3A C1A N4A C11A 142.3(10) . . . . ?
N3A C1A C9A C8A 41.2(12) . . . . ?
N3A C2A C3A C4A -175.3(9) . . . . ?
N3A C2A C3A C8A 3.7(13) . . . . ?
C4A C3A C8A C7A 0.6(14) . . . . ?
C4A C3A C8A C9A -171.8(9) . . . . ?
C4A C5A C6A Br1A -179.0(8) . . . . ?
C4A C5A C6A C7A 3.0(16) . . . . ?
N4A C1A N3A C2A 96.4(11) . . . . ?
N4A C1A N3A C10A -72.2(11) . . . . ?
N4A C1A C9A C8A -84.9(11) . . . . ?
N4A C11A C12A C13A -6(2) . . . . ?
N4A C11A C12A C13" -51(2) . . . . ?
N4A C11A C12A C14" 163(3) . . . . ?
N4A C11A C12A C14A -133.9(14) . . . . ?
N4A C11A C12A C15" 51(2) . . . . ?
N4A C11A C12A C15A 120.4(14) . . . . ?
C5A C6A C7A C8A -2.2(16) . . . . ?
C6A C7A C8A C3A 0.4(14) . . . . ?
C6A C7A C8A C9A 172.6(9) . . . . ?
C7A C8A C9A C1A 155.9(9) . . . . ?
C8A C3A C4A C5A 0.2(15) . . . . ?
C9A C1A N3A C2A -31.6(12) . . . . ?
C9A C1A N3A C10A 159.8(9) . . . . ?
C9A C1A N4A C11A -90.6(12) . . . . ?
O1 C2 C3 C8 -176.5(8) . . . . ?
O1 C2 C3 C4 1.8(14) . . . . ?
N1 C2 C3 C8 2.1(14) . . . . ?
N1 C2 C3 C4 -179.6(10) . . . . ?
N1 C1 C9 C8 40.9(12) . . . . ?
N2 C1 C9 C8 -82.2(11) . . . . ?
C15 C12 C11 O2 -114.1(13) . . . . ?
C15 C12 C11 N2 66.7(13) . . . . ?
C10 N1 C2 O1 -3.3(16) . . . . ?
C10 N1 C2 C3 178.1(10) . . . . ?
C10 N1 C1 N2 -73.7(12) . . . . ?
C10 N1 C1 C9 159.9(10) . . . . ?
C8 C7 C6 Br1 -178.3(8) . . . . ?
C8 C7 C6 C5 -0.6(15) . . . . ?
C2 N1 C1 N2 93.2(13) . . . . ?
C2 N1 C1 C9 -33.2(14) . . . . ?
C1 N1 C2 O1 -169.8(9) . . . . ?
C1 N1 C2 C3 11.7(15) . . . . ?
C1 N2 C11 O2 2.6(15) . . . . ?
C1 N2 C11 C12 -178.1(9) . . . . ?
C14 C12 C11 O2 7.8(15) . . . . ?
C14 C12 C11 N2 -171.4(11) . . . . ?
C13 C12 C11 O2 128.5(12) . . . . ?
C13 C12 C11 N2 -50.7(14) . . . . ?
C9 C8 C3 C2 8.4(14) . . . . ?
C9 C8 C3 C4 -170.0(10) . . . . ?
C9 C8 C7 C6 170.4(9) . . . . ?
C4 C5 C6 Br1 -179.4(8) . . . . ?
C4 C5 C6 C7 2.9(15) . . . . ?
C11 N2 C1 N1 133.6(10) . . . . ?
C11 N2 C1 C9 -101.4(11) . . . . ?
C5 C4 C3 C8 -0.6(16) . . . . ?
C5 C4 C3 C2 -178.9(10) . . . . ?
C13' C12 C11 O2 172(7) . . . . ?
C13' C12 C11 N2 -8(7) . . . . ?
C15' C12 C11 O2 -93(8) . . . . ?
C15' C12 C11 N2 88(8) . . . . ?
C14' C12 C11 O2 60(6) . . . . ?
C14' C12 C11 N2 -119(6) . . . . ?
C3 C8 C9 C1 -30.6(13) . . . . ?
C3 C8 C7 C6 -2.2(15) . . . . ?
C3 C4 C5 C6 -2.3(16) . . . . ?
C7 C8 C9 C1 156.9(10) . . . . ?
C7 C8 C3 C2 -178.8(9) . . . . ?
C7 C8 C3 C4 2.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2324051'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 Cl3 Ru, C14 H20 Ru, Cl'
_chemical_formula_sum            'C28 H40 Cl4 Ru2'
_chemical_formula_weight         720.54
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.2863(4)
_cell_length_b                   18.7694(5)
_cell_length_c                   12.3374(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.047(2)
_cell_angle_gamma                90
_cell_volume                     2841.06(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.0969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.6208.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30298
_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         26.999
_diffrn_reflns_theta_min         1.660
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4856
_reflns_number_total             6200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.182
_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)+(0.0192P)²+33.7994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C27'-C25' \\sim C27-C25
 with sigma of 0.02
 C24-C15 \\sim C21'-C20'
 with sigma of 0.02
 C23-C24 \\sim C21'-C22'
 with sigma of 0.02
 C24'-C23' \\sim C21-C22
 with sigma of 0.02
 C21-C20 \\sim C15'-C24'
 with sigma of 0.02
 C23-C22 \\sim C23'-C22'
 with sigma of 0.02
 C25'-C26' \\sim C25-C28
 with sigma of 0.02
 C25-C26 \\sim C25'-C28'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C23') \\sim Ueq, Uanis(C22') \\sim Ueq, Uanis(C21')
\\sim Ueq, Uanis(C24') \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19') \\sim Ueq, Uanis(C18') \\sim Ueq, Uanis(C17') \\sim Ueq,
Uanis(C16') \\sim Ueq, Uanis(C15') \\sim Ueq, Uanis(C20') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C27') = Uanis(C27)
Uanis(Ru1') = Uanis(Ru1)
Uanis(Cl3') = Uanis(Cl3)
Uanis(C25') = Uanis(C25)
Uanis(C26) = Uanis(C28')
Uanis(C28) = Uanis(C26')
Uanis(C24) = Uanis(C21')
Uanis(C17') = Uanis(C15)
Uanis(C15') = Uanis(C19)
Uanis(C20') = Uanis(C18)
Uanis(C19') = Uanis(C17)
Uanis(C16') = Uanis(C20)
Uanis(C24') = Uanis(C21)
Uanis(C18') = Uanis(C16)
Uanis(C22) = Uanis(C23')
Uanis(C22') = Uanis(C23)
4. Others
 Sof(Ru1')=Sof(Cl3')=Sof(H5B)=1-FVAR(1)
 Sof(Ru1)=Sof(Cl3)=Sof(H5A)=FVAR(1)
 Sof(C20')=Sof(C15')=Sof(C16')=Sof(H16')=Sof(C17')=Sof(C18')=Sof(H18')=
 Sof(C19')=Sof(H19')=Sof(C21')=Sof(H21C)=Sof(H21D)=Sof(C22')=Sof(H22C)=
 Sof(H22D)=Sof(C23')=Sof(H23C)=Sof(H23D)=Sof(C24')=Sof(H24C)=Sof(H24D)=
 Sof(C25')=Sof(C26')=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27')=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=Sof(C28')=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(2)
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(C26)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C5(H5B), C5(H5A), C18'(H18'), C19'(H19')
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C21(H21A,H21B),
 C21'(H21C,H21D), C22(H22A,H22B), C22'(H22C,H22D), C23(H23A,H23B), C23'(H23C,
 H23D), C24(H24A,H24B), C24'(H24C,H24D)
5.c Me refined with riding coordinates:
 C27'(H27D,H27E,H27F)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C19(H19), C16(H16), C17(H17), C16'(H16')
5.e Fitted hexagon refined as free rotating group:
 C19(C20,C15,C16,C17,C18), C20'(C15',C16',C17',C18',C19')
5.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C26'(H26A,H26B,
 H26C), C26(H26D,H26E,H26F), C27(H27A,H27B,H27C), C28'(H28A,H28B,H28C),
 C28(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34331(7) 0.67267(8) 0.57856(8) 0.0303(3) Uani 0.912(5) 1 d . . P A 1
Cl1 Cl 0.33722(17) 0.62882(11) 0.38887(18) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.3771(8) 0.6205(6) 0.7366(8) 0.049(2) Uani 1 1 d . . . . .
Ru1' Ru 0.3551(8) 0.6454(8) 0.5623(9) 0.0303(3) Uani 0.088(5) 1 d . . P A 2
Cl2 Cl 0.15973(17) 0.61851(11) 0.56387(18) 0.0379(5) Uani 1 1 d . . . . .
C2 C 0.3739(8) 0.6960(6) 0.7479(8) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.3264 0.7167 0.7974 0.062 Uiso 1 1 calc R U . A 1
Cl3 Cl 0.2565(2) 0.77888(13) 0.5088(2) 0.0394(6) Uani 0.912(5) 1 d . . P A 1
C3 C 0.4387(8) 0.7399(5) 0.6880(9) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.4360 0.7901 0.6972 0.060 Uiso 1 1 calc R U . A 1
Cl3' Cl 0.266(3) 0.7658(16) 0.555(3) 0.0394(6) Uani 0.088(5) 1 d . . P A 2
C4 C 0.5104(8) 0.7089(6) 0.6113(9) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.5090(8) 0.6365(6) 0.5998(9) 0.051(3) Uani 1 1 d . . . . .
H5B H 0.5562 0.6149 0.5448 0.062 Uiso 0.088(5) 1 calc R U P A 2
H5A H 0.5434 0.6160 0.5349 0.062 Uiso 0.912(5) 1 calc R U P A 1
C6 C 0.4480(9) 0.5908(5) 0.6609(9) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.4547(10) 0.5105(5) 0.6471(10) 0.061(3) Uani 1 1 d . . . . .
H7A H 0.4178 0.4972 0.5768 0.074 Uiso 1 1 calc R U . . .
H7B H 0.5322 0.4966 0.6447 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4043(10) 0.4696(6) 0.7356(11) 0.068(3) Uani 1 1 d . . . . .
H8A H 0.4532 0.4715 0.8019 0.082 Uiso 1 1 calc R U . . .
H8B H 0.3967 0.4191 0.7135 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2909(9) 0.4993(5) 0.7616(10) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.2419 0.4974 0.6953 0.073 Uiso 1 1 calc R U . . .
H9B H 0.2591 0.4690 0.8174 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2979(10) 0.5752(6) 0.8022(9) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.3232 0.5752 0.8797 0.070 Uiso 1 1 calc R U . . .
H10B H 0.2245 0.5969 0.7964 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5880(9) 0.7576(5) 0.5488(10) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.5403(11) 0.8312(6) 0.5299(13) 0.088(5) Uani 1 1 d . . . . .
H12A H 0.4716 0.8274 0.4862 0.133 Uiso 1 1 calc R U . . .
H12B H 0.5917 0.8606 0.4915 0.133 Uiso 1 1 calc R U . . .
H12C H 0.5267 0.8533 0.5999 0.133 Uiso 1 1 calc R U . . .
C13 C 0.6945(10) 0.7631(8) 0.6188(11) 0.082(4) Uani 1 1 d . . . . .
H13A H 0.6788 0.7802 0.6913 0.123 Uiso 1 1 calc R U . . .
H13B H 0.7438 0.7965 0.5851 0.123 Uiso 1 1 calc R U . . .
H13C H 0.7289 0.7160 0.6246 0.123 Uiso 1 1 calc R U . . .
C14 C 0.6090(10) 0.7268(6) 0.4410(9) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.6455 0.6806 0.4508 0.095 Uiso 1 1 calc R U . . .
H14B H 0.6556 0.7592 0.4018 0.095 Uiso 1 1 calc R U . . .
H14C H 0.5396 0.7202 0.3991 0.095 Uiso 1 1 calc R U . . .
Ru2 Ru 0.15814(6) 0.57020(4) 0.37770(6) 0.0372(2) Uani 1 1 d . . . . .
C19 C 0.1330(7) 0.6062(5) 0.2085(7) 0.045(3) Uani 0.771(7) 1 d G . P B 1
H19 H 0.1830 0.6276 0.1622 0.054 Uiso 0.771(7) 1 calc R U P B 1
C20 C 0.0682(8) 0.6486(3) 0.2712(8) 0.045(3) Uani 0.771(7) 1 d DG . P B 1
C15 C -0.0049(7) 0.6172(4) 0.3389(7) 0.043(3) Uani 0.771(7) 1 d DG . P B 1
C16 C -0.0132(7) 0.5435(5) 0.3439(7) 0.046(3) Uani 0.771(7) 1 d G . P B 1
H16 H -0.0632 0.5220 0.3902 0.055 Uiso 0.771(7) 1 calc R U P B 1
C17 C 0.0516(8) 0.5011(3) 0.2812(8) 0.048(3) Uani 0.771(7) 1 d G . P B 1
H17 H 0.0459 0.4506 0.2847 0.057 Uiso 0.771(7) 1 calc R U P B 1
C18 C 0.1247(7) 0.5324(5) 0.2135(7) 0.054(3) Uani 0.771(7) 1 d G . P B 1
C20' C 0.119(3) 0.5009(13) 0.254(3) 0.054(3) Uani 0.229(7) 1 d DG U P B 2
C15' C 0.160(2) 0.5633(19) 0.211(2) 0.045(3) Uani 0.229(7) 1 d DG U P B 2
C16' C 0.120(3) 0.6289(13) 0.242(3) 0.045(3) Uani 0.229(7) 1 d G U P B 2
H16' H 0.1480 0.6716 0.2134 0.054 Uiso 0.229(7) 1 calc R U P B 2
C17' C 0.038(3) 0.6322(13) 0.316(3) 0.043(3) Uani 0.229(7) 1 d G U P B 2
C18' C -0.004(2) 0.5697(19) 0.358(2) 0.046(3) Uani 0.229(7) 1 d G U P B 2
H18' H -0.0480 0.5725 0.4235 0.055 Uiso 0.229(7) 1 calc R U P B 2
C19' C 0.037(3) 0.5041(14) 0.327(3) 0.048(3) Uani 0.229(7) 1 d G U P B 2
H19' H 0.0218 0.4611 0.3717 0.057 Uiso 0.229(7) 1 calc R U P B 2
C21 C 0.0820(11) 0.7308(7) 0.2630(12) 0.048(3) Uani 0.771(7) 1 d D . P B 1
H21A H 0.1514 0.7448 0.3016 0.058 Uiso 0.771(7) 1 calc R U P B 1
H21B H 0.0865 0.7442 0.1857 0.058 Uiso 0.771(7) 1 calc R U P B 1
C21' C 0.148(3) 0.4251(17) 0.214(4) 0.055(3) Uani 0.229(7) 1 d D U P B 2
H21C H 0.1317 0.3892 0.2692 0.066 Uiso 0.229(7) 1 calc R U P B 2
H21D H 0.1048 0.4138 0.1461 0.066 Uiso 0.229(7) 1 calc R U P B 2
C22 C -0.0089(13) 0.7706(8) 0.3097(12) 0.058(3) Uani 0.771(7) 1 d D . P B 1
H22A H -0.0744 0.7671 0.2595 0.070 Uiso 0.771(7) 1 calc R U P B 1
H22B H 0.0112 0.8215 0.3163 0.070 Uiso 0.771(7) 1 calc R U P B 1
C22' C 0.269(3) 0.423(3) 0.193(4) 0.056(4) Uani 0.229(7) 1 d D U P B 2
H22C H 0.2903 0.3747 0.1681 0.067 Uiso 0.229(7) 1 calc R U P B 2
H22D H 0.3137 0.4358 0.2584 0.067 Uiso 0.229(7) 1 calc R U P B 2
C23 C -0.0372(13) 0.7418(8) 0.4233(12) 0.056(4) Uani 0.771(7) 1 d D . P B 1
H23A H 0.0278 0.7440 0.4741 0.067 Uiso 0.771(7) 1 calc R U P B 1
H23B H -0.0955 0.7711 0.4532 0.067 Uiso 0.771(7) 1 calc R U P B 1
C23' C 0.279(4) 0.479(2) 0.100(4) 0.058(3) Uani 0.229(7) 1 d D U P B 2
H23C H 0.3541 0.4778 0.0749 0.070 Uiso 0.229(7) 1 calc R U P B 2
H23D H 0.2285 0.4665 0.0382 0.070 Uiso 0.229(7) 1 calc R U P B 2
C24 C -0.0748(11) 0.6660(8) 0.4096(12) 0.055(3) Uani 0.771(7) 1 d D . P B 1
H24A H -0.1502 0.6665 0.3771 0.066 Uiso 0.771(7) 1 calc R U P B 1
H24B H -0.0773 0.6443 0.4825 0.066 Uiso 0.771(7) 1 calc R U P B 1
C24' C 0.255(3) 0.553(2) 0.134(3) 0.048(3) Uani 0.229(7) 1 d D U P B 2
H24C H 0.2381 0.5819 0.0679 0.058 Uiso 0.229(7) 1 calc R U P B 2
H24D H 0.3220 0.5734 0.1702 0.058 Uiso 0.229(7) 1 calc R U P B 2
C25 C 0.1955(15) 0.4841(9) 0.1396(12) 0.069(4) Uani 0.771(7) 1 d D . P B 1
C25' C -0.022(4) 0.708(3) 0.335(4) 0.069(4) Uani 0.229(7) 1 d D . P B 2
C26' C 0.062(5) 0.764(3) 0.301(5) 0.074(4) Uani 0.229(7) 1 d D . P B 2
H26A H 0.0937 0.7879 0.3653 0.111 Uiso 0.229(7) 1 calc R U P B 2
H26B H 0.0263 0.7988 0.2519 0.111 Uiso 0.229(7) 1 calc R U P B 2
H26C H 0.1202 0.7398 0.2629 0.111 Uiso 0.229(7) 1 calc R U P B 2
C26 C 0.215(2) 0.4098(12) 0.185(2) 0.109(7) Uani 0.771(7) 1 d D U P B 1
H26D H 0.2539 0.4131 0.2562 0.163 Uiso 0.771(7) 1 calc R U P B 1
H26E H 0.2596 0.3827 0.1355 0.163 Uiso 0.771(7) 1 calc R U P B 1
H26F H 0.1454 0.3856 0.1918 0.163 Uiso 0.771(7) 1 calc R U P B 1
C27 C 0.138(2) 0.4777(15) 0.0304(19) 0.133(9) Uani 0.771(7) 1 d D U P B 1
H27A H 0.0732 0.4474 0.0357 0.200 Uiso 0.771(7) 1 calc R U P B 1
H27B H 0.1867 0.4564 -0.0207 0.200 Uiso 0.771(7) 1 calc R U P B 1
H27C H 0.1151 0.5251 0.0046 0.200 Uiso 0.771(7) 1 calc R U P B 1
C27' C -0.119(6) 0.709(5) 0.256(6) 0.133(9) Uani 0.229(7) 1 d D . P B 2
H27D H -0.0952 0.7070 0.1819 0.200 Uiso 0.229(7) 1 calc R U P B 2
H27E H -0.1662 0.6681 0.2694 0.200 Uiso 0.229(7) 1 calc R U P B 2
H27F H -0.1606 0.7532 0.2659 0.200 Uiso 0.229(7) 1 calc R U P B 2
C28' C -0.041(7) 0.711(5) 0.455(4) 0.109(7) Uani 0.229(7) 1 d D . P B 2
H28A H -0.0413 0.7605 0.4789 0.163 Uiso 0.229(7) 1 calc R U P B 2
H28B H 0.0168 0.6847 0.4951 0.163 Uiso 0.229(7) 1 calc R U P B 2
H28C H -0.1119 0.6890 0.4682 0.163 Uiso 0.229(7) 1 calc R U P B 2
C28 C 0.3100(13) 0.5179(10) 0.1300(15) 0.074(4) Uani 0.771(7) 1 d D U P B 1
H28D H 0.3020 0.5660 0.0999 0.111 Uiso 0.771(7) 1 calc R U P B 1
H28E H 0.3527 0.4886 0.0820 0.111 Uiso 0.771(7) 1 calc R U P B 1
H28F H 0.3474 0.5203 0.2020 0.111 Uiso 0.771(7) 1 calc R U P B 1
Cl4 Cl 0.2418(2) 0.46613(12) 0.4584(2) 0.0512(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.478(2) . ?
Ru1 C1 2.201(10) . ?
Ru1 Cl2 2.472(2) . ?
Ru1 C2 2.148(10) . ?
Ru1 Cl3 2.399(3) . ?
Ru1 C3 2.149(10) . ?
Ru1 C4 2.180(10) . ?
Ru1 C5 2.149(10) . ?
Ru1 C6 2.216(10) . ?
Cl1 Ru1' 2.162(12) . ?
Cl1 Ru2 2.457(2) . ?
C1 Ru1' 2.203(14) . ?
C1 C2 1.425(15) . ?
C1 C6 1.425(14) . ?
C1 C10 1.552(13) . ?
Ru1' Cl2 2.453(10) . ?
Ru1' C2 2.479(16) . ?
Ru1' C3 2.537(17) . ?
Ru1' Cl3' 2.51(3) . ?
Ru1' C4 2.304(15) . ?
Ru1' C5 1.931(14) . ?
Ru1' C6 1.919(15) . ?
Cl2 Ru2 2.468(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.449(14) . ?
C4 C5 1.367(15) . ?
C4 C11 1.555(14) . ?
C5 H5B 1.0000 . ?
C5 H5A 1.0000 . ?
C5 C6 1.388(15) . ?
C6 C7 1.519(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.550(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(15) . ?
C11 C13 1.532(17) . ?
C11 C14 1.486(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ru2 C19 2.200(8) . ?
Ru2 C20 2.227(8) . ?
Ru2 C15 2.218(8) . ?
Ru2 C16 2.183(8) . ?
Ru2 C17 2.156(9) . ?
Ru2 C18 2.165(8) . ?
Ru2 C20' 2.04(3) . ?
Ru2 C15' 2.06(3) . ?
Ru2 C16' 2.04(3) . ?
Ru2 C17' 2.00(3) . ?
Ru2 C18' 1.99(3) . ?
Ru2 C19' 2.01(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 C15 1.3900 . ?
C20 C21 1.556(14) . ?
C15 C16 1.3900 . ?
C15 C24 1.554(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 C25 1.579(17) . ?
C20' C15' 1.3900 . ?
C20' C19' 1.3900 . ?
C20' C21' 1.56(2) . ?
C15' C16' 1.3900 . ?
C15' C24' 1.55(2) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.3900 . ?
C17' C18' 1.3900 . ?
C17' C25' 1.63(6) . ?
C18' H18' 1.0000 . ?
C18' C19' 1.3900 . ?
C19' H19' 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.486(18) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C21' C22' 1.51(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.558(19) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C22' C23' 1.57(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(2) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C23' C24' 1.48(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25 C26 1.52(3) . ?
C25 C27 1.49(3) . ?
C25 C28 1.55(2) . ?
C25' C26' 1.55(3) . ?
C25' C27' 1.49(3) . ?
C25' C28' 1.51(3) . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?

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
C1 Ru1 Cl1 133.1(3) . . ?
C1 Ru1 Cl2 90.6(3) . . ?
C1 Ru1 Cl3 138.3(3) . . ?
C1 Ru1 C6 37.6(4) . . ?
Cl2 Ru1 Cl1 79.20(7) . . ?
C2 Ru1 Cl1 168.9(3) . . ?
C2 Ru1 C1 38.2(4) . . ?
C2 Ru1 Cl2 105.5(3) . . ?
C2 Ru1 Cl3 103.3(3) . . ?
C2 Ru1 C3 37.6(4) . . ?
C2 Ru1 C4 69.0(4) . . ?
C2 Ru1 C5 80.2(4) . . ?
C2 Ru1 C6 68.2(4) . . ?
Cl3 Ru1 Cl1 86.95(9) . . ?
Cl3 Ru1 Cl2 85.92(9) . . ?
C3 Ru1 Cl1 140.9(3) . . ?
C3 Ru1 C1 68.5(4) . . ?
C3 Ru1 Cl2 138.8(3) . . ?
C3 Ru1 Cl3 87.4(3) . . ?
C3 Ru1 C4 39.1(4) . . ?
C3 Ru1 C5 68.2(4) . . ?
C3 Ru1 C6 80.5(4) . . ?
C4 Ru1 Cl1 105.0(3) . . ?
C4 Ru1 C1 81.0(4) . . ?
C4 Ru1 Cl2 171.3(3) . . ?
C4 Ru1 Cl3 101.8(3) . . ?
C4 Ru1 C6 67.3(4) . . ?
C5 Ru1 Cl1 89.5(3) . . ?
C5 Ru1 C1 67.6(4) . . ?
C5 Ru1 Cl2 137.2(3) . . ?
C5 Ru1 Cl3 135.0(3) . . ?
C5 Ru1 C4 36.8(4) . . ?
C5 Ru1 C6 37.0(4) . . ?
C6 Ru1 Cl1 101.0(3) . . ?
C6 Ru1 Cl2 104.7(3) . . ?
C6 Ru1 Cl3 167.7(3) . . ?
Ru1' Cl1 Ru2 99.4(3) . . ?
Ru2 Cl1 Ru1 100.58(7) . . ?
C2 C1 Ru1 68.9(6) . . ?
C2 C1 Ru1' 83.2(8) . . ?
C2 C1 C10 118.3(9) . . ?
C6 C1 Ru1 71.7(6) . . ?
C6 C1 Ru1' 59.4(7) . . ?
C6 C1 C2 118.3(9) . . ?
C6 C1 C10 123.3(10) . . ?
C10 C1 Ru1 127.7(7) . . ?
C10 C1 Ru1' 125.2(8) . . ?
Cl1 Ru1' C1 159.5(9) . . ?
Cl1 Ru1' Cl2 86.0(4) . . ?
Cl1 Ru1' C2 165.7(7) . . ?
Cl1 Ru1' C3 136.2(5) . . ?
Cl1 Ru1' Cl3' 94.1(8) . . ?
Cl1 Ru1' C4 111.9(5) . . ?
C1 Ru1' Cl2 91.0(4) . . ?
C1 Ru1' C2 34.8(4) . . ?
C1 Ru1' C3 61.7(5) . . ?
C1 Ru1' Cl3' 104.9(11) . . ?
C1 Ru1' C4 78.2(5) . . ?
Cl2 Ru1' C2 96.6(5) . . ?
Cl2 Ru1' C3 120.2(6) . . ?
Cl2 Ru1' Cl3' 76.2(9) . . ?
C2 Ru1' C3 32.0(4) . . ?
C2 Ru1' Cl3' 73.0(10) . . ?
Cl3' Ru1' C3 63.5(10) . . ?
C4 Ru1' Cl2 154.3(8) . . ?
C4 Ru1' C2 61.6(5) . . ?
C4 Ru1' C3 34.4(4) . . ?
C4 Ru1' Cl3' 84.0(10) . . ?
C5 Ru1' Cl1 105.7(6) . . ?
C5 Ru1' C1 71.3(5) . . ?
C5 Ru1' Cl2 157.9(7) . . ?
C5 Ru1' C2 76.7(5) . . ?
C5 Ru1' C3 63.5(5) . . ?
C5 Ru1' Cl3' 120.3(11) . . ?
C5 Ru1' C4 36.3(4) . . ?
C6 Ru1' Cl1 125.2(8) . . ?
C6 Ru1' C1 39.7(5) . . ?
C6 Ru1' Cl2 115.7(6) . . ?
C6 Ru1' C2 66.2(5) . . ?
C6 Ru1' C3 77.2(5) . . ?
C6 Ru1' Cl3' 138.3(12) . . ?
C6 Ru1' C4 69.7(5) . . ?
C6 Ru1' C5 42.3(5) . . ?
Ru1' Cl2 Ru2 91.6(3) . . ?
Ru2 Cl2 Ru1 100.45(7) . . ?
Ru1 C2 H2 128.9 . . ?
C1 C2 Ru1 72.9(6) . . ?
C1 C2 Ru1' 62.0(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 Ru1 71.2(6) . . ?
C3 C2 C1 121.3(9) . . ?
C3 C2 Ru1' 76.3(6) . . ?
C3 C2 H2 119.4 . . ?
Ru1 C3 H3 129.5 . . ?
C2 C3 Ru1 71.2(6) . . ?
C2 C3 Ru1' 71.7(6) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(9) . . ?
C4 C3 Ru1 71.6(6) . . ?
C4 C3 Ru1' 63.9(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Ru1 69.3(5) . . ?
C3 C4 Ru1' 81.7(7) . . ?
C3 C4 C11 119.9(9) . . ?
C5 C4 Ru1 70.4(6) . . ?
C5 C4 Ru1' 56.8(7) . . ?
C5 C4 C3 117.6(9) . . ?
C5 C4 C11 122.5(9) . . ?
C11 C4 Ru1 133.4(8) . . ?
C11 C4 Ru1' 134.1(8) . . ?
Ru1 C5 H5A 117.4 . . ?
Ru1' C5 H5B 117.9 . . ?
C4 C5 Ru1 72.8(6) . . ?
C4 C5 Ru1' 86.9(8) . . ?
C4 C5 H5B 117.9 . . ?
C4 C5 H5A 117.4 . . ?
C4 C5 C6 124.2(10) . . ?
C6 C5 Ru1 74.1(6) . . ?
C6 C5 Ru1' 68.4(7) . . ?
C6 C5 H5B 117.9 . . ?
C6 C5 H5A 117.4 . . ?
C1 C6 Ru1 70.6(6) . . ?
C1 C6 Ru1' 80.9(7) . . ?
C1 C6 C7 120.0(10) . . ?
C5 C6 Ru1 68.9(6) . . ?
C5 C6 C1 118.8(9) . . ?
C5 C6 Ru1' 69.3(7) . . ?
C5 C6 C7 121.2(10) . . ?
C7 C6 Ru1 132.1(8) . . ?
C7 C6 Ru1' 119.5(9) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.6(10) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 112.2(9) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.8(9) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C1 C10 H10A 109.3 . . ?
C1 C10 H10B 109.3 . . ?
C9 C10 C1 111.7(9) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C4 111.8(9) . . ?
C12 C11 C13 109.7(11) . . ?
C13 C11 C4 106.7(9) . . ?
C14 C11 C4 110.8(9) . . ?
C14 C11 C12 107.6(11) . . ?
C14 C11 C13 110.3(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 Ru2 C20 36.59(13) . . ?
C19 Ru2 C15 66.03(19) . . ?
C15 Ru2 C20 36.45(13) . . ?
C16 Ru2 C19 78.72(19) . . ?
C16 Ru2 C20 66.18(19) . . ?
C16 Ru2 C15 36.81(13) . . ?
C17 Ru2 C19 67.1(2) . . ?
C17 Ru2 C20 78.72(19) . . ?
C17 Ru2 C15 66.8(2) . . ?
C17 Ru2 C16 37.36(14) . . ?
C17 Ru2 C18 37.53(14) . . ?
C18 Ru2 C19 37.12(13) . . ?
C18 Ru2 C20 66.5(2) . . ?
C18 Ru2 C15 78.72(19) . . ?
C18 Ru2 C16 67.2(2) . . ?
C20' Ru2 C15' 39.6(5) . . ?
C16' Ru2 C20' 72.3(8) . . ?
C16' Ru2 C15' 39.7(5) . . ?
C17' Ru2 C20' 86.8(8) . . ?
C17' Ru2 C15' 72.8(8) . . ?
C17' Ru2 C16' 40.3(5) . . ?
C17' Ru2 C19' 73.8(8) . . ?
C18' Ru2 C20' 73.3(8) . . ?
C18' Ru2 C15' 86.8(8) . . ?
C18' Ru2 C16' 73.5(8) . . ?
C18' Ru2 C17' 40.8(6) . . ?
C18' Ru2 C19' 40.7(6) . . ?
C19' Ru2 C20' 40.1(5) . . ?
C19' Ru2 C15' 72.6(8) . . ?
C19' Ru2 C16' 86.8(8) . . ?
Ru2 C19 H19 129.6 . . ?
C20 C19 Ru2 72.7(3) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 Ru2 70.1(3) . . ?
C18 C19 H19 120.0 . . ?
C19 C20 Ru2 70.7(3) . . ?
C19 C20 C21 117.6(8) . . ?
C15 C20 Ru2 71.4(3) . . ?
C15 C20 C19 120.0 . . ?
C15 C20 C21 122.4(8) . . ?
C21 C20 Ru2 129.9(8) . . ?
C20 C15 Ru2 72.1(3) . . ?
C20 C15 C24 118.8(8) . . ?
C16 C15 Ru2 70.2(3) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C24 121.2(8) . . ?
C24 C15 Ru2 129.3(8) . . ?
Ru2 C16 H16 129.1 . . ?
C15 C16 Ru2 73.0(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 Ru2 70.3(3) . . ?
C17 C16 H16 120.0 . . ?
Ru2 C17 H17 128.2 . . ?
C16 C17 Ru2 72.4(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 Ru2 71.6(3) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 Ru2 72.8(3) . . ?
C19 C18 C25 120.2(9) . . ?
C17 C18 Ru2 70.9(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C25 119.8(9) . . ?
C25 C18 Ru2 130.2(8) . . ?
C15' C20' Ru2 70.7(10) . . ?
C15' C20' C19' 120.0 . . ?
C15' C20' C21' 124(3) . . ?
C19' C20' Ru2 68.6(10) . . ?
C19' C20' C21' 116(3) . . ?
C21' C20' Ru2 140(3) . . ?
C20' C15' Ru2 69.7(10) . . ?
C20' C15' C16' 120.0 . . ?
C20' C15' C24' 115(3) . . ?
C16' C15' Ru2 69.3(10) . . ?
C16' C15' C24' 124(3) . . ?
C24' C15' Ru2 132(3) . . ?
Ru2 C16' H16' 133.8 . . ?
C15' C16' Ru2 71.0(10) . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' Ru2 68.5(10) . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C16' C17' Ru2 71.2(10) . . ?
C16' C17' C25' 119(3) . . ?
C18' C17' Ru2 69.1(10) . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' C25' 120(3) . . ?
C25' C17' Ru2 142(3) . . ?
Ru2 C18' H18' 119.1 . . ?
C17' C18' Ru2 70.1(10) . . ?
C17' C18' H18' 119.1 . . ?
C17' C18' C19' 120.0 . . ?
C19' C18' Ru2 70.5(10) . . ?
C19' C18' H18' 119.1 . . ?
Ru2 C19' H19' 119.0 . . ?
C20' C19' Ru2 71.3(10) . . ?
C20' C19' H19' 119.0 . . ?
C18' C19' Ru2 68.8(10) . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' H19' 119.0 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.7(11) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20' C21' H21C 109.9 . . ?
C20' C21' H21D 109.9 . . ?
H21C C21' H21D 108.3 . . ?
C22' C21' C20' 109(3) . . ?
C22' C21' H21C 109.9 . . ?
C22' C21' H21D 109.9 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.5(12) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21' C22' H22C 111.2 . . ?
C21' C22' H22D 111.2 . . ?
C21' C22' C23' 103(4) . . ?
H22C C22' H22D 109.1 . . ?
C23' C22' H22C 111.2 . . ?
C23' C22' H22D 111.2 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 C22 108.0(13) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C22' C23' H23C 108.8 . . ?
C22' C23' H23D 108.8 . . ?
H23C C23' H23D 107.7 . . ?
C24' C23' C22' 114(4) . . ?
C24' C23' H23C 108.8 . . ?
C24' C23' H23D 108.8 . . ?
C15 C24 H24A 108.2 . . ?
C15 C24 H24B 108.2 . . ?
C23 C24 C15 116.4(11) . . ?
C23 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C15' C24' H24C 108.1 . . ?
C15' C24' H24D 108.1 . . ?
C23' C24' C15' 117(3) . . ?
C23' C24' H24C 108.1 . . ?
C23' C24' H24D 108.1 . . ?
H24C C24' H24D 107.3 . . ?
C26 C25 C18 113.5(14) . . ?
C26 C25 C28 106.0(17) . . ?
C27 C25 C18 108.4(16) . . ?
C27 C25 C26 108.5(17) . . ?
C27 C25 C28 110.7(16) . . ?
C28 C25 C18 109.7(12) . . ?
C26' C25' C17' 104(4) . . ?
C27' C25' C17' 106(5) . . ?
C27' C25' C26' 110(5) . . ?
C27' C25' C28' 118(6) . . ?
C28' C25' C17' 106(5) . . ?
C28' C25' C26' 112(5) . . ?
C25' C26' H26A 109.5 . . ?
C25' C26' H26B 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26A C26' H26B 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
C25' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25' C28' H28A 109.5 . . ?
C25' C28' H28B 109.5 . . ?
C25' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?

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 C1 C2 C3 -54.5(10) . . . . ?
Ru1 C1 C6 C5 51.1(9) . . . . ?
Ru1 C1 C6 C7 -128.2(10) . . . . ?
Ru1 C1 C10 C9 81.7(12) . . . . ?
Ru1 C2 C3 C4 -54.6(9) . . . . ?
Ru1 C3 C4 C5 -53.0(9) . . . . ?
Ru1 C3 C4 C11 129.1(9) . . . . ?
Ru1 C4 C5 C6 -56.1(10) . . . . ?
Ru1 C4 C11 C12 58.5(14) . . . . ?
Ru1 C4 C11 C13 178.5(9) . . . . ?
Ru1 C4 C11 C14 -61.4(13) . . . . ?
Ru1 C5 C6 C1 -51.9(9) . . . . ?
Ru1 C5 C6 C7 127.3(10) . . . . ?
Ru1 C6 C7 C8 -104.4(12) . . . . ?
C1 C2 C3 Ru1 55.3(10) . . . . ?
C1 C2 C3 Ru1' 44.4(10) . . . . ?
C1 C2 C3 C4 0.7(16) . . . . ?
C1 C6 C7 C8 -14.1(16) . . . . ?
Ru1' C1 C2 C3 -50.4(11) . . . . ?
Ru1' C1 C6 C5 60.3(9) . . . . ?
Ru1' C1 C6 C7 -119.0(11) . . . . ?
Ru1' C1 C10 C9 63.4(14) . . . . ?
Ru1' C2 C3 C4 -43.7(10) . . . . ?
Ru1' C3 C4 C5 -45.5(9) . . . . ?
Ru1' C3 C4 C11 136.6(10) . . . . ?
Ru1' C4 C5 C6 -61.2(10) . . . . ?
Ru1' C4 C11 C12 78.4(14) . . . . ?
Ru1' C4 C11 C13 -161.7(10) . . . . ?
Ru1' C4 C11 C14 -41.6(15) . . . . ?
Ru1' C5 C6 C1 -66.5(10) . . . . ?
Ru1' C5 C6 C7 112.8(12) . . . . ?
Ru1' C6 C7 C8 -110.9(11) . . . . ?
C2 C1 C6 Ru1 -52.4(9) . . . . ?
C2 C1 C6 Ru1' -61.6(10) . . . . ?
C2 C1 C6 C5 -1.4(16) . . . . ?
C2 C1 C6 C7 179.4(10) . . . . ?
C2 C1 C10 C9 165.9(10) . . . . ?
C2 C3 C4 Ru1 54.4(9) . . . . ?
C2 C3 C4 Ru1' 46.9(10) . . . . ?
C2 C3 C4 C5 1.4(16) . . . . ?
C2 C3 C4 C11 -176.5(10) . . . . ?
C3 C4 C5 Ru1 52.5(9) . . . . ?
C3 C4 C5 Ru1' 57.5(10) . . . . ?
C3 C4 C5 C6 -3.7(17) . . . . ?
C3 C4 C11 C12 -30.4(15) . . . . ?
C3 C4 C11 C13 89.5(12) . . . . ?
C3 C4 C11 C14 -150.4(10) . . . . ?
C4 C5 C6 Ru1 55.6(10) . . . . ?
C4 C5 C6 C1 3.7(17) . . . . ?
C4 C5 C6 Ru1' 70.2(12) . . . . ?
C4 C5 C6 C7 -177.1(11) . . . . ?
C5 C4 C11 C12 151.8(12) . . . . ?
C5 C4 C11 C13 -88.3(13) . . . . ?
C5 C4 C11 C14 31.8(15) . . . . ?
C5 C6 C7 C8 166.7(11) . . . . ?
C6 C1 C2 Ru1 53.8(9) . . . . ?
C6 C1 C2 Ru1' 49.7(9) . . . . ?
C6 C1 C2 C3 -0.7(16) . . . . ?
C6 C1 C10 C9 -10.2(15) . . . . ?
C6 C7 C8 C9 46.3(14) . . . . ?
C7 C8 C9 C10 -62.2(14) . . . . ?
C8 C9 C10 C1 41.7(13) . . . . ?
C10 C1 C2 Ru1 -122.5(9) . . . . ?
C10 C1 C2 Ru1' -126.6(10) . . . . ?
C10 C1 C2 C3 -177.0(10) . . . . ?
C10 C1 C6 Ru1 123.6(10) . . . . ?
C10 C1 C6 Ru1' 114.4(10) . . . . ?
C10 C1 C6 C5 174.7(10) . . . . ?
C10 C1 C6 C7 -4.5(16) . . . . ?
C11 C4 C5 Ru1 -129.7(10) . . . . ?
C11 C4 C5 Ru1' -124.6(10) . . . . ?
C11 C4 C5 C6 174.2(10) . . . . ?
Ru2 C19 C20 C15 -53.7(3) . . . . ?
Ru2 C19 C20 C21 125.7(9) . . . . ?
Ru2 C19 C18 C17 55.0(3) . . . . ?
Ru2 C19 C18 C25 -127.0(10) . . . . ?
Ru2 C20 C15 C16 -53.4(3) . . . . ?
Ru2 C20 C15 C24 125.6(9) . . . . ?
Ru2 C20 C21 C22 -107.7(12) . . . . ?
Ru2 C15 C16 C17 -54.2(3) . . . . ?
Ru2 C15 C24 C23 73.4(15) . . . . ?
Ru2 C16 C17 C18 -55.5(3) . . . . ?
Ru2 C17 C18 C19 -55.9(3) . . . . ?
Ru2 C17 C18 C25 126.1(10) . . . . ?
Ru2 C18 C25 C26 62.9(18) . . . . ?
Ru2 C18 C25 C27 -176.4(13) . . . . ?
Ru2 C18 C25 C28 -55.4(16) . . . . ?
Ru2 C20' C15' C16' -49.6(9) . . . . ?
Ru2 C20' C15' C24' 128(3) . . . . ?
Ru2 C20' C19' C18' 50.5(9) . . . . ?
Ru2 C20' C21' C22' -60(6) . . . . ?
Ru2 C15' C16' C17' -49.8(9) . . . . ?
Ru2 C15' C24' C23' 94(5) . . . . ?
Ru2 C16' C17' C18' -50.9(9) . . . . ?
Ru2 C16' C17' C25' 140(3) . . . . ?
Ru2 C17' C18' C19' -51.8(9) . . . . ?
Ru2 C17' C25' C26' 73(5) . . . . ?
Ru2 C17' C25' C27' -172(5) . . . . ?
Ru2 C17' C25' C28' -46(6) . . . . ?
Ru2 C18' C19' C20' -51.6(9) . . . . ?
C19 C20 C15 Ru2 53.4(3) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C20 C15 C24 178.9(10) . . . . ?
C19 C20 C21 C22 165.1(10) . . . . ?
C19 C18 C25 C26 155.4(13) . . . . ?
C19 C18 C25 C27 -83.9(16) . . . . ?
C19 C18 C25 C28 37.1(16) . . . . ?
C20 C19 C18 Ru2 -55.0(3) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C19 C18 C25 178.0(11) . . . . ?
C20 C15 C16 Ru2 54.2(3) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C15 C24 C23 -16.4(16) . . . . ?
C20 C21 C22 C23 47.1(17) . . . . ?
C15 C20 C21 C22 -15.5(15) . . . . ?
C15 C16 C17 Ru2 55.5(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C24 C23 162.5(10) . . . . ?
C16 C17 C18 Ru2 55.9(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C25 -178.0(11) . . . . ?
C17 C18 C25 C26 -26.5(18) . . . . ?
C17 C18 C25 C27 94.1(15) . . . . ?
C17 C18 C25 C28 -144.9(11) . . . . ?
C18 C19 C20 Ru2 53.7(3) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C21 179.4(10) . . . . ?
C20' C15' C16' Ru2 49.8(9) . . . . ?
C20' C15' C16' C17' 0.0 . . . . ?
C20' C15' C24' C23' 9(5) . . . . ?
C20' C21' C22' C23' -62(5) . . . . ?
C15' C20' C19' Ru2 -50.5(9) . . . . ?
C15' C20' C19' C18' 0.0 . . . . ?
C15' C20' C21' C22' 40(5) . . . . ?
C15' C16' C17' Ru2 50.9(9) . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C15' C16' C17' C25' -170(3) . . . . ?
C16' C15' C24' C23' -173(3) . . . . ?
C16' C17' C18' Ru2 51.8(9) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C16' C17' C25' C26' -24(5) . . . . ?
C16' C17' C25' C27' 92(5) . . . . ?
C16' C17' C25' C28' -142(4) . . . . ?
C17' C18' C19' Ru2 51.6(9) . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C17' C25' C26' 167(3) . . . . ?
C18' C17' C25' C27' -78(5) . . . . ?
C18' C17' C25' C28' 49(5) . . . . ?
C19' C20' C15' Ru2 49.6(9) . . . . ?
C19' C20' C15' C16' 0.0 . . . . ?
C19' C20' C15' C24' 178(3) . . . . ?
C19' C20' C21' C22' -147(3) . . . . ?
C21 C20 C15 Ru2 -126.0(9) . . . . ?
C21 C20 C15 C16 -179.4(10) . . . . ?
C21 C20 C15 C24 -0.4(12) . . . . ?
C21 C22 C23 C24 -62.6(17) . . . . ?
C21' C20' C15' Ru2 -138(3) . . . . ?
C21' C20' C15' C16' 172(4) . . . . ?
C21' C20' C15' C24' -10(4) . . . . ?
C21' C20' C19' Ru2 137(3) . . . . ?
C21' C20' C19' C18' -173(3) . . . . ?
C21' C22' C23' C24' 65(5) . . . . ?
C22 C23 C24 C15 45.7(17) . . . . ?
C22' C23' C24' C15' -38(6) . . . . ?
C24 C15 C16 Ru2 -124.7(9) . . . . ?
C24 C15 C16 C17 -178.9(10) . . . . ?
C24' C15' C16' Ru2 -128(3) . . . . ?
C24' C15' C16' C17' -177(4) . . . . ?
C25' C17' C18' Ru2 -139(3) . . . . ?
C25' C17' C18' C19' 169(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
