# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_toba021-3-mo(2)
_database_code_depnum_ccdc_archive 'CCDC 2516707'
loop_
_audit_author_name
_audit_author_address
'Nicolas Claiser'
;Universite de Lorraine
France
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C8 H14 Br O4 Ru), C16 H36 N'
_chemical_formula_sum            'C32 H64 Br2 N O8 Ru2'
_chemical_formula_weight         952.80
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.18040(10)
_cell_length_b                   12.57170(10)
_cell_length_c                   14.13050(10)
_cell_angle_alpha                98.2620(10)
_cell_angle_beta                 95.2130(10)
_cell_angle_gamma                109.9310(10)
_cell_volume                     1990.19(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    149058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.4380
_cell_measurement_theta_min      2.4430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.728
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       "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                32305
_reflns_number_total             40844
_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       
'CrysAlisPro system (CCD 40.82a 64-bit (release 26-06-2020))'
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         40844
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+0.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3-H3B
 1 with sigma of 0.1
 C4B-H4BB
 1 with sigma of 0.05
 C10-H10A
 1 with sigma of 0.02
3. Others
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H3B)=1-FVAR(1)
 Sof(H3AA)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C18A)=
 Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3AA,H3AB), C19(H19A,H19B), C18(H18A,H18B),
 C19A(H19C,H19D), C18A(H18C,H18D)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C20(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru1A Ru 0.10142(2) 0.53175(2) 1.00347(2) 0.01022(1) Uani 1 1 d . . . . .
Ru1B Ru 0.52838(2) -0.07537(2) 0.51486(2) 0.01015(1) Uani 1 1 d . . . . .
Br1B Br 0.59898(2) -0.24735(2) 0.54558(2) 0.01397(1) Uani 1 1 d . . . . .
Br1A Br 0.33512(2) 0.60125(2) 1.01864(2) 0.01550(1) Uani 1 1 d . . . . .
O1A O 0.08935(5) 0.62582(5) 0.90041(4) 0.01441(8) Uani 1 1 d . . . . .
O2A O -0.10702(5) 0.56629(5) 0.89508(4) 0.01382(8) Uani 1 1 d . . . . .
O3A O 0.08257(5) 0.39353(5) 0.90129(4) 0.01489(9) Uani 1 1 d . . . . .
O4A O -0.11400(5) 0.32957(5) 0.89594(4) 0.01444(8) Uani 1 1 d . . . . .
O1B O 0.56372(5) -0.00710(5) 0.65783(4) 0.01413(8) Uani 1 1 d . . . . .
O2B O 0.50730(5) 0.13886(5) 0.62965(4) 0.01412(8) Uani 1 1 d . . . . .
O3B O 0.69560(5) 0.01784(5) 0.49788(4) 0.01369(8) Uani 1 1 d . . . . .
O4B O 0.64008(5) 0.16337(5) 0.46661(4) 0.01366(8) Uani 1 1 d . . . . .
N1 N 0.48537(6) 0.51963(5) 0.74787(5) 0.01279(9) Uani 1 1 d . . . . .
C1A C -0.01144(6) 0.62703(6) 0.86983(5) 0.01326(10) Uani 1 1 d . . . . .
C1B C 0.54380(6) 0.08421(6) 0.68679(5) 0.01330(10) Uani 1 1 d . . . . .
C2A C -0.01801(7) 0.70518(7) 0.79981(6) 0.01745(12) Uani 1 1 d . . . . .
H2AA H -0.0946(14) 0.7108(13) 0.7955(11) 0.021 Uiso 1 1 d . U . . .
H2AB H -0.0103(13) 0.6689(13) 0.7361(11) 0.021 Uiso 1 1 d . U . . .
C2B C 0.56532(8) 0.13124(8) 0.79366(6) 0.01807(12) Uani 1 1 d . . . . .
H2BA H 0.5120(14) 0.1741(13) 0.8052(11) 0.022 Uiso 1 1 d . U . . .
H2BB H 0.6438(14) 0.1879(13) 0.8062(11) 0.022 Uiso 1 1 d . U . . .
C3A C 0.07719(9) 0.82498(8) 0.83016(8) 0.02248(15) Uani 1 1 d . . . . .
H3AC H 0.1541(15) 0.8179(14) 0.8324(12) 0.027 Uiso 1 1 d . U . . .
H3AD H 0.0675(14) 0.8698(14) 0.7821(12) 0.027 Uiso 1 1 d . U . . .
C3B C 0.54660(9) 0.03866(9) 0.85597(7) 0.02322(16) Uani 1 1 d . . . . .
H3BA H 0.6005(15) -0.0017(14) 0.8438(12) 0.028 Uiso 1 1 d . U . . .
H3BB H 0.5694(15) 0.0784(14) 0.9242(12) 0.028 Uiso 1 1 d . U . . .
C4A C 0.06717(15) 0.88695(10) 0.92770(11) 0.0370(3) Uani 1 1 d . . . . .
H4AA H -0.012(2) 0.8917(19) 0.9273(15) 0.056 Uiso 1 1 d . U . . .
H4AB H 0.132(2) 0.9632(19) 0.9449(15) 0.056 Uiso 1 1 d . U . . .
H4AC H 0.0805(19) 0.8481(19) 0.9800(16) 0.056 Uiso 1 1 d . U . . .
C4B C 0.41988(13) -0.04643(14) 0.83844(10) 0.0378(3) Uani 1 1 d D . . . .
H4BA H 0.4001(19) -0.0905(19) 0.7703(16) 0.057 Uiso 1 1 d . U . . .
H4BB H 0.366(2) -0.0130(19) 0.8490(16) 0.057 Uiso 1 1 d D U . . .
H4BC H 0.410(2) -0.0983(19) 0.8799(16) 0.057 Uiso 1 1 d . U . . .
C5A C -0.01990(7) 0.31842(6) 0.87186(6) 0.01455(11) Uani 1 1 d . . . . .
C5B C 0.71617(6) 0.11541(6) 0.47364(5) 0.01256(10) Uani 1 1 d . . . . .
C6B C 0.83609(6) 0.17547(7) 0.44689(6) 0.01482(11) Uani 1 1 d . . . . .
H6BA H 0.8517(13) 0.2573(12) 0.4551(10) 0.018 Uiso 1 1 d . U . . .
H6BB H 0.8303(13) 0.1504(12) 0.3794(10) 0.018 Uiso 1 1 d . U . . .
C7B C 0.93848(7) 0.15318(8) 0.49926(7) 0.01912(13) Uani 1 1 d . . . . .
H7BA H 0.9225(14) 0.0727(14) 0.4969(11) 0.023 Uiso 1 1 d . U . . .
H7BB H 0.9470(14) 0.1816(13) 0.5713(11) 0.023 Uiso 1 1 d . U . . .
C8B C 1.05293(8) 0.20863(10) 0.45991(8) 0.02450(17) Uani 1 1 d . . . . .
H8BA H 1.0438(16) 0.1741(16) 0.3912(13) 0.037 Uiso 1 1 d . U . . .
H8BB H 1.1176(16) 0.2002(15) 0.4921(13) 0.037 Uiso 1 1 d . U . . .
H8BC H 1.0701(16) 0.2889(16) 0.4669(13) 0.037 Uiso 1 1 d . U . . .
C1 C 0.56020(7) 0.60749(7) 0.83587(6) 0.01515(11) Uani 1 1 d . . . . .
H1A H 0.508060 0.620253 0.880554 0.018 Uiso 1 1 calc R U . . .
H1B H 0.611344 0.574701 0.867941 0.018 Uiso 1 1 calc R U . . .
C5 C 0.56028(7) 0.49353(7) 0.67392(5) 0.01397(10) Uani 1 1 d . . . . .
H5A H 0.5063(13) 0.4456(12) 0.6198(10) 0.017 Uiso 1 1 d . U . . .
H5B H 0.5970(13) 0.5638(12) 0.6549(10) 0.017 Uiso 1 1 d . U . . .
C6 C 0.64957(7) 0.44275(7) 0.70798(6) 0.01689(12) Uani 1 1 d . . . . .
H6A H 0.6118(13) 0.3694(13) 0.7192(11) 0.020 Uiso 1 1 d . U . . .
H6B H 0.6995(13) 0.4881(13) 0.7688(11) 0.020 Uiso 1 1 d . U . . .
C7 C 0.72679(8) 0.43560(8) 0.62919(7) 0.01943(13) Uani 1 1 d . . . . .
H7A H 0.6773(14) 0.3927(13) 0.5678(11) 0.023 Uiso 1 1 d . U . . .
H7B H 0.7681(14) 0.5128(14) 0.6186(11) 0.023 Uiso 1 1 d . U . . .
C8 C 0.81384(9) 0.37881(10) 0.65637(8) 0.02466(17) Uani 1 1 d . . . . .
H8A H 0.8671(16) 0.3816(16) 0.6098(13) 0.037 Uiso 1 1 d . U . . .
H8B H 0.7747(16) 0.2982(16) 0.6621(13) 0.037 Uiso 1 1 d . U . . .
H8C H 0.8645(16) 0.4186(15) 0.7185(13) 0.037 Uiso 1 1 d . U . . .
C9 C 0.41936(7) 0.41356(6) 0.78745(6) 0.01443(10) Uani 1 1 d . . . . .
H9A H 0.4784(13) 0.3896(12) 0.8180(10) 0.017 Uiso 1 1 d . U . . .
H9B H 0.3790(13) 0.4385(12) 0.8341(10) 0.017 Uiso 1 1 d . U . . .
C10 C 0.33402(8) 0.31333(7) 0.71315(6) 0.01794(12) Uani 1 1 d D . . . .
H10A H 0.3765(13) 0.2911(13) 0.6671(10) 0.022 Uiso 1 1 d D U . . .
H10B H 0.2749(14) 0.3339(13) 0.6808(11) 0.022 Uiso 1 1 d . U . . .
C11 C 0.27393(8) 0.21498(8) 0.76389(7) 0.01960(14) Uani 1 1 d . . . . .
H11A H 0.3331(14) 0.1955(13) 0.7980(11) 0.024 Uiso 1 1 d . U . . .
H11B H 0.2313(14) 0.2406(13) 0.8106(11) 0.024 Uiso 1 1 d . U . . .
C12 C 0.19147(10) 0.10901(8) 0.69289(10) 0.0287(2) Uani 1 1 d . . . . .
H12A H 0.2311(17) 0.0825(17) 0.6446(14) 0.043 Uiso 1 1 d . U . . .
H12B H 0.1251(18) 0.1261(17) 0.6593(14) 0.043 Uiso 1 1 d . U . . .
H12C H 0.1556(17) 0.0427(17) 0.7259(14) 0.043 Uiso 1 1 d . U . . .
C13 C 0.40107(7) 0.56380(7) 0.69489(6) 0.01472(11) Uani 1 1 d . . . . .
H13A H 0.3584(13) 0.5016(12) 0.6410(10) 0.018 Uiso 1 1 d . U . . .
H13B H 0.4500(13) 0.6252(13) 0.6679(10) 0.018 Uiso 1 1 d . U . . .
C14 C 0.31712(9) 0.59848(9) 0.75440(7) 0.02116(14) Uani 1 1 d . . . . .
H14A H 0.3580(14) 0.6604(14) 0.8012(11) 0.025 Uiso 1 1 d . U . . .
H14B H 0.2733(14) 0.5401(14) 0.7836(11) 0.025 Uiso 1 1 d . U . . .
C15 C 0.23028(9) 0.62931(9) 0.68837(8) 0.02238(15) Uani 1 1 d . . . . .
H15A H 0.1916(14) 0.6745(14) 0.7293(12) 0.027 Uiso 1 1 d . U . . .
H15B H 0.2736(14) 0.6800(14) 0.6513(12) 0.027 Uiso 1 1 d . U . . .
C16 C 0.13784(11) 0.52542(12) 0.62242(12) 0.0359(3) Uani 1 1 d . . . . .
H16A H 0.1723(19) 0.4841(19) 0.5769(15) 0.054 Uiso 1 1 d . U . . .
H16B H 0.080(2) 0.5471(19) 0.5856(15) 0.054 Uiso 1 1 d . U . . .
H16C H 0.096(2) 0.4752(19) 0.6600(15) 0.054 Uiso 1 1 d . U . . .
C2 C 0.63631(8) 0.72334(7) 0.81601(6) 0.01959(13) Uani 1 1 d . . . . .
H2A H 0.586770 0.757806 0.784046 0.024 Uiso 1 1 calc R U . . .
H2B H 0.691425 0.712838 0.773442 0.024 Uiso 1 1 calc R U . . .
C3 C 0.70433(14) 0.80300(10) 0.91086(8) 0.0396(3) Uani 1 1 d D . . . .
H3AA H 0.759796 0.770449 0.936406 0.047 Uiso 0.601(4) 1 calc R U P A 1
H3AB H 0.750803 0.875920 0.894866 0.047 Uiso 1 1 calc R U . A 1
C4 C 0.64426(18) 0.82805(16) 0.98718(14) 0.0285(4) Uani 0.601(4) 1 d . . P A 1
H4A H 0.594898 0.868424 0.966680 0.043 Uiso 0.601(4) 1 calc R U P A 1
H4B H 0.700763 0.875201 1.042196 0.043 Uiso 0.601(4) 1 calc R U P A 1
H4C H 0.596337 0.757537 1.004465 0.043 Uiso 0.601(4) 1 calc R U P A 1
C17 C 0.7545(3) 0.7654(2) 0.98354(18) 0.0265(6) Uani 0.399(4) 1 d . . P A 2
H17A H 0.812353 0.736399 0.960213 0.052(14) Uiso 0.399(4) 1 calc R . P A 2
H17B H 0.694419 0.705184 1.004451 0.040(12) Uiso 0.399(4) 1 calc R . P A 2
H17C H 0.791814 0.828263 1.036917 0.047(13) Uiso 0.399(4) 1 calc R . P A 2
H3B H 0.639(4) 0.823(4) 0.942(4) 0.029(11) Uiso 0.399(4) 1 d D . P A 2
C19 C -0.14733(8) 0.11580(8) 0.77958(8) 0.01886(19) Uani 0.876(3) 1 d . . P B 1
H19A H -0.195572 0.141873 0.736864 0.023 Uiso 0.876(3) 1 calc R U P B 1
H19B H -0.184684 0.102785 0.836768 0.023 Uiso 0.876(3) 1 calc R U P B 1
C18 C -0.02539(9) 0.20863(9) 0.80883(9) 0.01669(17) Uani 0.876(3) 1 d . . P B 1
H18A H 0.025401 0.176949 0.842818 0.020 Uiso 0.876(3) 1 calc R U P B 1
H18B H 0.006686 0.227706 0.750506 0.020 Uiso 0.876(3) 1 calc R U P B 1
C20 C -0.14124(9) 0.00295(7) 0.72847(7) 0.02177(15) Uani 1 1 d . . . . .
H20A H -0.104938 0.015421 0.671513 0.033 Uiso 0.876(3) 1 calc R U P B 1
H20B H -0.219645 -0.053441 0.710512 0.033 Uiso 0.876(3) 1 calc R U P B 1
H20C H -0.095324 -0.024155 0.771223 0.033 Uiso 0.876(3) 1 calc R U P B 1
H20D H -0.088922 0.014336 0.680911 0.033 Uiso 0.124(3) 1 calc R U P B 2
H20E H -0.217757 -0.001462 0.700239 0.033 Uiso 0.124(3) 1 calc R U P B 2
H20F H -0.147907 -0.067400 0.750593 0.033 Uiso 0.124(3) 1 calc R U P B 2
C19A C -0.0909(7) 0.1063(6) 0.8160(5) 0.0194(14) Uani 0.124(3) 1 d . . P B 2
H19C H -0.151885 0.104879 0.855986 0.023 Uiso 0.124(3) 1 calc R U P B 2
H19D H -0.025661 0.098150 0.855182 0.023 Uiso 0.124(3) 1 calc R U P B 2
C18A C -0.0484(7) 0.2214(6) 0.7820(6) 0.0150(11) Uani 0.124(3) 1 d . . P B 2
H18C H -0.109312 0.225679 0.735125 0.018 Uiso 0.124(3) 1 calc R U P B 2
H18D H 0.021608 0.229465 0.751744 0.018 Uiso 0.124(3) 1 calc R U P B 2


_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
Ru1A Ru1A 2.31074(11) 2_567 ?
Ru1A Br1A 2.65556(10) . ?
Ru1A O1A 2.0287(6) . ?
Ru1A O2A 2.0313(6) 2_567 ?
Ru1A O3A 2.0257(6) . ?
Ru1A O4A 2.0370(6) 2_567 ?
Ru1B Ru1B 2.30540(11) 2_656 ?
Ru1B Br1B 2.65929(9) . ?
Ru1B O1B 2.0237(6) . ?
Ru1B O2B 2.0321(6) 2_656 ?
Ru1B O3B 2.0302(6) . ?
Ru1B O4B 2.0337(6) 2_656 ?
O1A C1A 1.2697(9) . ?
O2A C1A 1.2702(9) . ?
O3A C5A 1.2695(9) . ?
O4A C5A 1.2711(9) . ?
O1B C1B 1.2716(9) . ?
O2B C1B 1.2744(9) . ?
O3B C5B 1.2695(9) . ?
O4B C5B 1.2702(9) . ?
N1 C1 1.5199(10) . ?
N1 C5 1.5203(10) . ?
N1 C9 1.5175(10) . ?
N1 C13 1.5138(10) . ?
C1A C2A 1.5064(11) . ?
C1B C2B 1.5048(11) . ?
C2A H2AA 0.956(16) . ?
C2A H2AB 0.977(15) . ?
C2A C3A 1.5265(12) . ?
C2B H2BA 0.986(15) . ?
C2B H2BB 0.960(15) . ?
C2B C3B 1.5272(13) . ?
C3A H3AC 0.969(17) . ?
C3A H3AD 0.966(16) . ?
C3A C4A 1.5193(17) . ?
C3B H3BA 0.970(17) . ?
C3B H3BB 0.987(16) . ?
C3B C4B 1.5221(17) . ?
C4A H4AA 0.98(2) . ?
C4A H4AB 0.99(2) . ?
C4A H4AC 0.97(2) . ?
C4B H4BA 1.00(2) . ?
C4B H4BB 0.90(2) . ?
C4B H4BC 0.92(2) . ?
C5A C18 1.5086(12) . ?
C5A C18A 1.551(7) . ?
C5B C6B 1.5090(10) . ?
C6B H6BA 0.968(14) . ?
C6B H6BB 0.948(14) . ?
C6B C7B 1.5205(11) . ?
C7B H7BA 0.957(16) . ?
C7B H7BB 1.013(15) . ?
C7B C8B 1.5259(13) . ?
C8B H8BA 0.985(18) . ?
C8B H8BB 0.919(19) . ?
C8B H8BC 0.946(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5178(11) . ?
C5 H5A 0.941(14) . ?
C5 H5B 0.934(15) . ?
C5 C6 1.5128(11) . ?
C6 H6A 0.923(15) . ?
C6 H6B 0.980(15) . ?
C6 C7 1.5335(12) . ?
C7 H7A 0.978(15) . ?
C7 H7B 0.969(16) . ?
C7 C8 1.5174(14) . ?
C8 H8A 0.961(18) . ?
C8 H8B 0.980(19) . ?
C8 H8C 0.983(18) . ?
C9 H9A 0.961(15) . ?
C9 H9B 0.938(14) . ?
C9 C10 1.5162(11) . ?
C10 H10A 0.936(12) . ?
C10 H10B 0.947(15) . ?
C10 C11 1.5204(12) . ?
C11 H11A 0.950(16) . ?
C11 H11B 0.962(15) . ?
C11 C12 1.5201(15) . ?
C12 H12A 0.957(19) . ?
C12 H12B 1.00(2) . ?
C12 H12C 1.002(19) . ?
C13 H13A 0.970(15) . ?
C13 H13B 0.954(15) . ?
C13 C14 1.5157(12) . ?
C14 H14A 0.905(16) . ?
C14 H14B 0.924(16) . ?
C14 C15 1.5309(13) . ?
C15 H15A 1.008(16) . ?
C15 H15B 0.936(16) . ?
C15 C16 1.5162(17) . ?
C16 H16A 0.98(2) . ?
C16 H16B 0.97(2) . ?
C16 H16C 0.93(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5272(14) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 C4 1.414(2) . ?
C3 C17 1.369(3) . ?
C3 H3B 1.03(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.5188(13) . ?
C19 C20 1.5253(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C20 C19A 1.566(7) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C18A 1.525(11) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?

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
Ru1A Ru1A Br1A 177.478(4) 2_567 . ?
O1A Ru1A Ru1A 89.520(16) . 2_567 ?
O1A Ru1A Br1A 92.929(16) . . ?
O1A Ru1A O2A 177.84(2) . 2_567 ?
O1A Ru1A O4A 87.81(3) . 2_567 ?
O2A Ru1A Ru1A 88.476(16) 2_567 2_567 ?
O2A Ru1A Br1A 89.084(16) 2_567 . ?
O2A Ru1A O4A 92.95(2) 2_567 2_567 ?
O3A Ru1A Ru1A 89.342(16) . 2_567 ?
O3A Ru1A Br1A 91.213(16) . . ?
O3A Ru1A O1A 91.13(3) . . ?
O3A Ru1A O2A 88.03(2) . 2_567 ?
O3A Ru1A O4A 177.77(2) . 2_567 ?
O4A Ru1A Ru1A 88.683(16) 2_567 2_567 ?
O4A Ru1A Br1A 90.805(16) 2_567 . ?
Ru1B Ru1B Br1B 178.212(4) 2_656 . ?
O1B Ru1B Ru1B 89.385(16) . 2_656 ?
O1B Ru1B Br1B 91.529(16) . . ?
O1B Ru1B O2B 178.09(2) . 2_656 ?
O1B Ru1B O3B 90.63(2) . . ?
O1B Ru1B O4B 88.41(2) . 2_656 ?
O2B Ru1B Ru1B 88.766(16) 2_656 2_656 ?
O2B Ru1B Br1B 90.307(16) 2_656 . ?
O2B Ru1B O4B 92.04(2) 2_656 2_656 ?
O3B Ru1B Ru1B 89.115(16) . 2_656 ?
O3B Ru1B Br1B 89.339(16) . . ?
O3B Ru1B O2B 88.86(2) . 2_656 ?
O3B Ru1B O4B 177.94(2) . 2_656 ?
O4B Ru1B Ru1B 89.056(16) 2_656 2_656 ?
O4B Ru1B Br1B 92.505(16) 2_656 . ?
C1A O1A Ru1A 118.57(5) . . ?
C1A O2A Ru1A 119.53(5) . 2_567 ?
C5A O3A Ru1A 118.89(5) . . ?
C5A O4A Ru1A 119.01(5) . 2_567 ?
C1B O1B Ru1B 119.19(5) . . ?
C1B O2B Ru1B 119.34(5) . 2_656 ?
C5B O3B Ru1B 118.93(5) . . ?
C5B O4B Ru1B 118.84(5) . 2_656 ?
C1 N1 C5 111.95(6) . . ?
C9 N1 C1 105.06(6) . . ?
C9 N1 C5 111.68(6) . . ?
C13 N1 C1 111.46(6) . . ?
C13 N1 C5 105.42(6) . . ?
C13 N1 C9 111.42(6) . . ?
O1A C1A O2A 123.74(7) . . ?
O1A C1A C2A 118.13(7) . . ?
O2A C1A C2A 118.13(7) . . ?
O1B C1B O2B 123.24(7) . . ?
O1B C1B C2B 118.71(7) . . ?
O2B C1B C2B 118.04(7) . . ?
C1A C2A H2AA 108.4(9) . . ?
C1A C2A H2AB 108.0(9) . . ?
C1A C2A C3A 112.40(7) . . ?
H2AA C2A H2AB 107.6(13) . . ?
C3A C2A H2AA 109.9(9) . . ?
C3A C2A H2AB 110.3(9) . . ?
C1B C2B H2BA 107.0(9) . . ?
C1B C2B H2BB 105.2(9) . . ?
C1B C2B C3B 113.59(7) . . ?
H2BA C2B H2BB 106.0(13) . . ?
C3B C2B H2BA 110.9(9) . . ?
C3B C2B H2BB 113.7(9) . . ?
C2A C3A H3AC 108.9(10) . . ?
C2A C3A H3AD 107.6(10) . . ?
H3AC C3A H3AD 109.9(14) . . ?
C4A C3A C2A 112.59(9) . . ?
C4A C3A H3AC 109.7(10) . . ?
C4A C3A H3AD 108.1(10) . . ?
C2B C3B H3BA 109.3(10) . . ?
C2B C3B H3BB 107.3(10) . . ?
H3BA C3B H3BB 106.5(14) . . ?
C4B C3B C2B 112.66(9) . . ?
C4B C3B H3BA 110.2(10) . . ?
C4B C3B H3BB 110.7(10) . . ?
C3A C4A H4AA 110.5(13) . . ?
C3A C4A H4AB 109.4(12) . . ?
C3A C4A H4AC 112.1(13) . . ?
H4AA C4A H4AB 113.3(18) . . ?
H4AA C4A H4AC 108.0(18) . . ?
H4AB C4A H4AC 103.3(18) . . ?
C3B C4B H4BA 109.8(13) . . ?
C3B C4B H4BB 113.6(15) . . ?
C3B C4B H4BC 110.7(14) . . ?
H4BA C4B H4BB 108.8(19) . . ?
H4BA C4B H4BC 108.3(18) . . ?
H4BB C4B H4BC 105.3(19) . . ?
O3A C5A O4A 123.78(7) . . ?
O3A C5A C18 116.06(7) . . ?
O3A C5A C18A 123.3(3) . . ?
O4A C5A C18 120.08(7) . . ?
O4A C5A C18A 110.8(3) . . ?
O3B C5B O4B 123.84(7) . . ?
O3B C5B C6B 118.16(6) . . ?
O4B C5B C6B 117.93(6) . . ?
C5B C6B H6BA 109.3(9) . . ?
C5B C6B H6BB 106.4(9) . . ?
C5B C6B C7B 115.79(7) . . ?
H6BA C6B H6BB 105.1(12) . . ?
C7B C6B H6BA 110.5(9) . . ?
C7B C6B H6BB 109.1(9) . . ?
C6B C7B H7BA 112.2(9) . . ?
C6B C7B H7BB 109.8(9) . . ?
C6B C7B C8B 111.26(7) . . ?
H7BA C7B H7BB 101.2(13) . . ?
C8B C7B H7BA 110.6(10) . . ?
C8B C7B H7BB 111.4(9) . . ?
C7B C8B H8BA 109.3(11) . . ?
C7B C8B H8BB 113.7(11) . . ?
C7B C8B H8BC 109.4(11) . . ?
H8BA C8B H8BB 108.2(15) . . ?
H8BA C8B H8BC 110.2(15) . . ?
H8BB C8B H8BC 106.1(16) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 115.85(6) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C5 H5A 105.6(9) . . ?
N1 C5 H5B 104.6(9) . . ?
H5A C5 H5B 106.0(12) . . ?
C6 C5 N1 116.03(6) . . ?
C6 C5 H5A 112.4(9) . . ?
C6 C5 H5B 111.4(9) . . ?
C5 C6 H6A 110.5(10) . . ?
C5 C6 H6B 112.2(9) . . ?
C5 C6 C7 109.00(7) . . ?
H6A C6 H6B 106.7(12) . . ?
C7 C6 H6A 108.5(9) . . ?
C7 C6 H6B 109.8(9) . . ?
C6 C7 H7A 110.2(9) . . ?
C6 C7 H7B 108.6(9) . . ?
H7A C7 H7B 106.2(13) . . ?
C8 C7 C6 111.70(8) . . ?
C8 C7 H7A 109.4(9) . . ?
C8 C7 H7B 110.6(9) . . ?
C7 C8 H8A 111.2(11) . . ?
C7 C8 H8B 112.6(11) . . ?
C7 C8 H8C 112.0(11) . . ?
H8A C8 H8B 108.4(15) . . ?
H8A C8 H8C 105.4(15) . . ?
H8B C8 H8C 106.9(15) . . ?
N1 C9 H9A 106.4(9) . . ?
N1 C9 H9B 105.6(9) . . ?
H9A C9 H9B 109.8(12) . . ?
C10 C9 N1 115.40(6) . . ?
C10 C9 H9A 109.1(9) . . ?
C10 C9 H9B 110.4(9) . . ?
C9 C10 H10A 108.4(9) . . ?
C9 C10 H10B 111.6(9) . . ?
C9 C10 C11 109.11(7) . . ?
H10A C10 H10B 108.2(13) . . ?
C11 C10 H10A 111.2(9) . . ?
C11 C10 H10B 108.3(9) . . ?
C10 C11 H11A 108.6(10) . . ?
C10 C11 H11B 109.1(9) . . ?
H11A C11 H11B 107.7(13) . . ?
C12 C11 C10 111.99(8) . . ?
C12 C11 H11A 109.0(9) . . ?
C12 C11 H11B 110.4(9) . . ?
C11 C12 H12A 112.3(12) . . ?
C11 C12 H12B 110.4(11) . . ?
C11 C12 H12C 112.0(11) . . ?
H12A C12 H12B 108.0(16) . . ?
H12A C12 H12C 106.4(16) . . ?
H12B C12 H12C 107.4(16) . . ?
N1 C13 H13A 104.4(9) . . ?
N1 C13 H13B 105.2(9) . . ?
N1 C13 C14 115.77(7) . . ?
H13A C13 H13B 106.4(12) . . ?
C14 C13 H13A 111.3(9) . . ?
C14 C13 H13B 113.0(9) . . ?
C13 C14 H14A 110.1(10) . . ?
C13 C14 H14B 112.6(10) . . ?
C13 C14 C15 109.22(7) . . ?
H14A C14 H14B 108.2(14) . . ?
C15 C14 H14A 109.2(10) . . ?
C15 C14 H14B 107.5(10) . . ?
C14 C15 H15A 109.1(9) . . ?
C14 C15 H15B 108.1(10) . . ?
H15A C15 H15B 105.4(14) . . ?
C16 C15 C14 113.45(9) . . ?
C16 C15 H15A 110.6(10) . . ?
C16 C15 H15B 109.8(10) . . ?
C15 C16 H16A 112.6(13) . . ?
C15 C16 H16B 111.5(13) . . ?
C15 C16 H16C 109.0(13) . . ?
H16A C16 H16B 108.4(17) . . ?
H16A C16 H16C 108.8(18) . . ?
H16B C16 H16C 106.4(18) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.95(8) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3AA 107.1 . . ?
C2 C3 H3AB 107.1 . . ?
C2 C3 H3B 102(3) . . ?
H3AA C3 H3AB 106.8 . . ?
C4 C3 C2 120.85(14) . . ?
C4 C3 H3AA 107.1 . . ?
C4 C3 H3AB 107.1 . . ?
C17 C3 C2 122.58(15) . . ?
C17 C3 H3B 102(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.67(8) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C5A C18 C19 115.84(8) . . ?
C5A C18 H18A 108.3 . . ?
C5A C18 H18B 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19A C20 H20D 109.5 . . ?
C19A C20 H20E 109.5 . . ?
C19A C20 H20F 109.5 . . ?
C20 C19A H19C 109.3 . . ?
C20 C19A H19D 109.3 . . ?
H19C C19A H19D 108.0 . . ?
C18A C19A C20 111.4(5) . . ?
C18A C19A H19C 109.3 . . ?
C18A C19A H19D 109.3 . . ?
C5A C18A H18C 110.1 . . ?
C5A C18A H18D 110.1 . . ?
C19A C18A C5A 107.9(6) . . ?
C19A C18A H18C 110.1 . . ?
C19A C18A H18D 110.1 . . ?
H18C C18A H18D 108.4 . . ?

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
Ru1A O1A C1A O2A -5.09(10) . . . . ?
Ru1A O1A C1A C2A 174.75(6) . . . . ?
Ru1A O2A C1A O1A 4.17(10) 2_567 . . . ?
Ru1A O2A C1A C2A -175.67(5) 2_567 . . . ?
Ru1A O3A C5A O4A 6.86(11) . . . . ?
Ru1A O3A C5A C18 -170.03(7) . . . . ?
Ru1A O3A C5A C18A 168.8(4) . . . . ?
Ru1A O4A C5A O3A -5.64(11) 2_567 . . . ?
Ru1A O4A C5A C18 171.13(8) 2_567 . . . ?
Ru1A O4A C5A C18A -169.5(3) 2_567 . . . ?
Ru1B O1B C1B O2B -3.31(10) . . . . ?
Ru1B O1B C1B C2B 177.32(6) . . . . ?
Ru1B O2B C1B O1B 2.75(10) 2_656 . . . ?
Ru1B O2B C1B C2B -177.88(6) 2_656 . . . ?
Ru1B O3B C5B O4B 5.88(10) . . . . ?
Ru1B O3B C5B C6B -171.03(5) . . . . ?
Ru1B O4B C5B O3B -4.76(10) 2_656 . . . ?
Ru1B O4B C5B C6B 172.15(5) 2_656 . . . ?
O1A C1A C2A C3A -44.66(11) . . . . ?
O2A C1A C2A C3A 135.18(8) . . . . ?
O3A C5A C18 C19 175.91(10) . . . . ?
O3A C5A C18A C19A 117.8(5) . . . . ?
O4A C5A C18 C19 -1.11(16) . . . . ?
O4A C5A C18A C19A -78.2(6) . . . . ?
O1B C1B C2B C3B -30.15(11) . . . . ?
O2B C1B C2B C3B 150.44(8) . . . . ?
O3B C5B C6B C7B -31.89(10) . . . . ?
O4B C5B C6B C7B 151.02(8) . . . . ?
N1 C1 C2 C3 178.93(10) . . . . ?
N1 C5 C6 C7 -173.24(7) . . . . ?
N1 C9 C10 C11 -179.20(7) . . . . ?
N1 C13 C14 C15 -174.35(7) . . . . ?
C1A C2A C3A C4A -61.02(12) . . . . ?
C1B C2B C3B C4B -62.75(12) . . . . ?
C5B C6B C7B C8B 174.60(8) . . . . ?
C1 N1 C5 C6 61.11(8) . . . . ?
C1 N1 C9 C10 177.93(7) . . . . ?
C1 N1 C13 C14 -57.21(9) . . . . ?
C1 C2 C3 C4 -56.48(18) . . . . ?
C1 C2 C3 C17 40.5(2) . . . . ?
C5 N1 C1 C2 58.55(9) . . . . ?
C5 N1 C9 C10 -60.50(9) . . . . ?
C5 N1 C13 C14 -178.89(7) . . . . ?
C5 C6 C7 C8 -176.68(7) . . . . ?
C9 N1 C1 C2 179.94(7) . . . . ?
C9 N1 C5 C6 -56.38(8) . . . . ?
C9 N1 C13 C14 59.79(9) . . . . ?
C9 C10 C11 C12 -177.08(8) . . . . ?
C13 N1 C1 C2 -59.26(9) . . . . ?
C13 N1 C5 C6 -177.53(6) . . . . ?
C13 N1 C9 C10 57.10(9) . . . . ?
C13 C14 C15 C16 73.21(12) . . . . ?
C20 C19 C18 C5A -171.90(10) . . . . ?
C20 C19A C18A C5A 170.7(5) . . . . ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2519322'
loop_
_audit_author_name
_audit_author_address
'Laura Canadillas-Delgado'
;Institue Laue Langevin
France
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C32 H64 Br2 N1 O8 Ru2'
_chemical_formula_weight         952.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.1649(18)
_cell_length_b                   12.5424(19)
_cell_length_c                   14.114(2)
_cell_angle_alpha                98.537(16)
_cell_angle_beta                 95.070(14)
_cell_angle_gamma                109.360(10)
_cell_volume                     1987.2(6)
_cell_formula_units_Z            2

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?


_cell_measurement_reflns_used    1589
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      61.71
_cell_measurement_temperature    2
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             113.62

_exptl_absorpt_coefficient_mu    0.3413
_exptl_crystal_description       prism
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_crystal_mosaicity         ?
_exptl_crystal_mosaic_method     ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.599
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
_exptl_special_details           ?

#=======================================================================

# 7. EXPERIMENTAL DATA


_diffrn_ambient_temperature      2
_diffrn_source                   'neutron source'
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_diffrn_source_power             55000
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           neutron
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     0.950
_diffrn_radiation_monochromator  'copper 331'
_diffrn_measurement_details      ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  
'D19 position-sensitive detector diffractometer'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 2.03
_diffrn_measurement_method       'omega step-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            32546
_diffrn_reflns_theta_min         4.62
_diffrn_reflns_theta_max         61.11
_diffrn_reflns_theta_full        24.76
_diffrn_measured_fraction_theta_max 0.7
_diffrn_measured_fraction_theta_full 0.92
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          neutron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             18384
_reflns_number_gt                15027
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_gt          0.1188
_refine_ls_R_factor_all          0.1174
_refine_ls_wR_factor_ref         0.1245
_refine_ls_goodness_of_fit_ref   3.0625
_refine_ls_goodness_of_fit_gt    3.2483
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         18384
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     3
_refine_ls_number_constraints    14
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.03F²)
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0077
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
H -3.739 International_Tables_Vol_C
Br 6.795 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
Ru 7.030 International_Tables_Vol_C

_computing_data_collection       'NOMAD software from ILL'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    
'Superflip software included in JANA2020 package'
_computing_structure_refinement  'JANA2020 Package version 2.1'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
C3 . H3b . 1 0.01
C3 . H3c . 1.1 0.01
C3 . H3d . 1.1 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1a Ru 0.10160(8) 0.53190(8) 1.00318(6) Uani 0.0053(2) 2 1 d . . .
Ru1b Ru 0.52844(8) -0.07589(8) 0.51478(6) Uani 0.0055(2) 2 1 d . . .
Br1b Br 0.59935(9) -0.24851(9) 0.54568(7) Uani 0.0069(2) 2 1 d . . .
Br1a Br 0.33501(9) 0.60132(9) 1.01824(7) Uani 0.0075(2) 2 1 d . . .
O1a O 0.08836(11) 0.62484(11) 0.89893(8) Uani 0.0079(3) 2 1 d . . .
O2a O -0.10832(11) 0.56531(11) 0.89407(8) Uani 0.0079(3) 2 1 d . . .
O3a O 0.08334(11) 0.39205(11) 0.90194(8) Uani 0.0083(3) 2 1 d . . .
O4a O -0.11357(11) 0.32791(11) 0.89693(8) Uani 0.0078(3) 2 1 d . . .
O1b O 0.56313(11) -0.00787(11) 0.65814(8) Uani 0.0083(3) 2 1 d . . .
O2b O 0.50670(11) 0.13871(11) 0.63048(8) Uani 0.0081(3) 2 1 d . . .
O3b O 0.69576(11) 0.01728(11) 0.49810(8) Uani 0.0077(3) 2 1 d . . .
O4b O 0.63974(10) 0.16331(11) 0.46691(9) Uani 0.0078(3) 2 1 d . . .
N1 N 0.48606(7) 0.51906(7) 0.74780(5) Uani 0.00745(18) 2 1 d . . .
C1a C -0.01262(9) 0.62604(9) 0.86860(7) Uani 0.0074(2) 2 1 d . . .
C1b C 0.54293(9) 0.08360(9) 0.68759(7) Uani 0.0073(2) 2 1 d . . .
C2a C -0.02008(10) 0.70436(10) 0.79827(8) Uani 0.0091(3) 2 1 d . . .
C2b C 0.56339(10) 0.12940(10) 0.79505(7) Uani 0.0090(3) 2 1 d . . .
C3a C 0.07494(11) 0.82502(10) 0.82993(8) Uani 0.0107(3) 2 1 d . . .
C3b C 0.54400(11) 0.03562(11) 0.85674(8) Uani 0.0115(3) 2 1 d . . .
C4a C 0.06450(13) 0.88634(12) 0.92867(10) Uani 0.0161(3) 2 1 d . . .
C4b C 0.41717(13) -0.05117(15) 0.83668(11) Uani 0.0193(4) 2 1 d . . .
C5a C -0.01925(9) 0.31636(9) 0.87342(7) Uani 0.0074(2) 2 1 d . . .
C5b C 0.71658(9) 0.11478(9) 0.47356(7) Uani 0.0071(2) 2 1 d . . .
C6a C -0.02569(10) 0.20592(10) 0.80937(8) Uani 0.0091(3) 2 1 d . . .
C6b C 0.83620(9) 0.17444(10) 0.44659(8) Uani 0.0085(3) 2 1 d . . .
C7a C -0.14808(10) 0.11376(10) 0.77979(8) Uani 0.0100(3) 2 1 d . . .
C7b C 0.93918(10) 0.15183(11) 0.49945(8) Uani 0.0100(3) 2 1 d . . .
C8a C -0.14330(11) 0.00031(11) 0.72803(9) Uani 0.0117(3) 2 1 d . . .
C8b C 1.05369(11) 0.20784(12) 0.46052(9) Uani 0.0125(3) 2 1 d . . .
C1 C 0.56099(10) 0.60690(10) 0.83575(7) Uani 0.0086(3) 2 1 d . . .
C2 C 0.63612(10) 0.72328(10) 0.81564(8) Uani 0.0101(3) 2 1 d . . .
C3 C 0.70934(17) 0.80036(14) 0.91035(10) Uani 0.0230(4) 2 1 d . . .
C41 C 0.64512(18) 0.82720(17) 0.98886(13) Uani 0.0150(5) 2 0.725(5) d . . .
C5 C 0.56069(10) 0.49190(10) 0.67353(8) Uani 0.0084(3) 2 1 d . . .
C6 C 0.65040(10) 0.44058(11) 0.70781(8) Uani 0.0099(3) 2 1 d . . .
C7 C 0.72816(10) 0.43346(11) 0.62916(8) Uani 0.0103(3) 2 1 d . . .
C8 C 0.81583(11) 0.37621(11) 0.65687(9) Uani 0.0125(3) 2 1 d . . .
C9 C 0.41966(10) 0.41322(10) 0.78755(7) Uani 0.0081(3) 2 1 d . . .
C10 C 0.33350(11) 0.31351(10) 0.71323(8) Uani 0.0103(3) 2 1 d . . .
C11 C 0.27328(10) 0.21494(10) 0.76422(8) Uani 0.0104(3) 2 1 d . . .
C12 C 0.18963(11) 0.10926(11) 0.69273(9) Uani 0.0129(3) 2 1 d . . .
C13 C 0.40176(10) 0.56384(10) 0.69436(8) Uani 0.0084(3) 2 1 d . . .
C14 C 0.31762(11) 0.59907(11) 0.75411(8) Uani 0.0106(3) 2 1 d . . .
C15 C 0.23069(11) 0.63100(11) 0.68823(8) Uani 0.0109(3) 2 1 d . . .
C16 C 0.13789(12) 0.52698(13) 0.62136(10) Uani 0.0155(3) 2 1 d . . .
H2a1 H -0.1091(3) 0.7084(3) 0.7921(3) Uani 0.0257(9) 2 1 d . . .
H2a2 H -0.0096(3) 0.6640(3) 0.7273(2) Uani 0.0257(9) 2 1 d . . .
H2b1 H 0.5072(3) 0.1802(3) 0.8093(2) Uani 0.0272(10) 2 1 d . . .
H2b2 H 0.6545(3) 0.1924(3) 0.8142(2) Uani 0.0237(8) 2 1 d . . .
H3a1 H 0.1625(3) 0.8187(3) 0.8316(3) Uani 0.0274(9) 2 1 d . . .
H3a2 H 0.0667(4) 0.8768(3) 0.7745(3) Uani 0.0297(11) 2 1 d . . .
H3b1 H 0.6046(3) -0.0107(3) 0.8431(3) Uani 0.0270(10) 2 1 d . . .
H3b2 H 0.5671(3) 0.0788(3) 0.9335(2) Uani 0.0298(10) 2 1 d . . .
H4a1 H -0.0224(4) 0.8956(5) 0.9293(4) Uani 0.0426(16) 2 1 d . . .
H4a2 H 0.1306(4) 0.9725(4) 0.9484(3) Uani 0.0411(14) 2 1 d . . .
H4a3 H 0.0773(5) 0.8396(4) 0.9851(3) Uani 0.0395(15) 2 1 d . . .
H4b1 H 0.3955(4) -0.0990(4) 0.7625(3) Uani 0.0419(14) 2 1 d . . .
H4b2 H 0.3544(4) -0.0066(5) 0.8483(5) Uani 0.0469(18) 2 1 d . . .
H4b3 H 0.4033(4) -0.1124(4) 0.8863(3) Uani 0.0392(14) 2 1 d . . .
H6a1 H 0.0340(3) 0.1725(3) 0.8492(3) Uani 0.0266(9) 2 1 d . . .
H6a2 H 0.0163(3) 0.2305(3) 0.7460(2) Uani 0.0281(10) 2 1 d . . .
H6b1 H 0.8518(3) 0.2668(3) 0.4563(3) Uani 0.0238(8) 2 1 d . . .
H6b2 H 0.8284(3) 0.1445(3) 0.3676(2) Uani 0.0246(9) 2 1 d . . .
H7a1 H -0.2033(3) 0.1440(3) 0.7323(3) Uani 0.0276(9) 2 1 d . . .
H7a2 H -0.1910(3) 0.1004(3) 0.8438(2) Uani 0.0262(9) 2 1 d . . .
H7b1 H 0.9186(3) 0.0583(3) 0.4920(3) Uani 0.0285(10) 2 1 d . . .
H7b2 H 0.9486(3) 0.1862(4) 0.5771(2) Uani 0.0287(10) 2 1 d . . .
H8a1 H -0.1032(4) 0.0108(3) 0.6624(3) Uani 0.0331(12) 2 1 d . . .
H8a2 H -0.2322(3) -0.0652(3) 0.7047(3) Uani 0.0312(10) 2 1 d . . .
H8a3 H -0.0914(4) -0.0340(3) 0.7745(3) Uani 0.0324(12) 2 1 d . . .
H8b1 H 1.0468(3) 0.1730(4) 0.3839(3) Uani 0.0313(11) 2 1 d . . .
H8b2 H 1.1288(3) 0.1944(4) 0.4984(3) Uani 0.0342(13) 2 1 d . . .
H8b3 H 1.0748(4) 0.3000(3) 0.4669(4) Uani 0.0346(12) 2 1 d . . .
H1a H 0.4985(3) 0.6166(3) 0.8848(2) Uani 0.0225(8) 2 1 d . . .
H1b H 0.6161(3) 0.5655(3) 0.8702(2) Uani 0.0220(8) 2 1 d . . .
H2a H 0.5823(3) 0.7659(3) 0.7822(3) Uani 0.0313(11) 2 1 d . . .
H2b H 0.6966(3) 0.7138(3) 0.7651(3) Uani 0.0321(11) 2 1 d . . .
H41a H 0.7024(5) 0.8860(5) 1.0524(4) Uani 0.0363(16) 2 0.725(5) d . . .
H41b H 0.5900(6) 0.7509(5) 1.0136(4) Uani 0.0356(17) 2 0.725(5) d . . .
H41c H 0.5885(6) 0.8702(6) 0.9625(5) Uani 0.043(2) 2 0.725(5) d . . .
H5a H 0.4990(3) 0.4329(3) 0.6110(2) Uani 0.0220(8) 2 1 d . . .
H5b H 0.6045(3) 0.5737(3) 0.6495(2) Uani 0.0218(8) 2 1 d . . .
H6a H 0.6052(3) 0.3534(3) 0.7210(3) Uani 0.0272(10) 2 1 d . . .
H6b H 0.7066(3) 0.4914(3) 0.7760(2) Uani 0.0269(10) 2 1 d . . .
H7a H 0.6720(3) 0.3849(3) 0.5605(2) Uani 0.0266(10) 2 1 d . . .
H7b H 0.7760(3) 0.5211(3) 0.6171(3) Uani 0.0280(10) 2 1 d . . .
H8a H 0.8745(4) 0.3751(4) 0.6032(3) Uani 0.0332(13) 2 1 d . . .
H8b H 0.7698(4) 0.2876(3) 0.6629(4) Uani 0.0348(13) 2 1 d . . .
H8c H 0.8701(4) 0.4206(4) 0.7272(3) Uani 0.0336(12) 2 1 d . . .
H9a H 0.3746(3) 0.4435(3) 0.8439(2) Uani 0.0216(8) 2 1 d . . .
H9b H 0.4878(3) 0.3871(3) 0.8244(2) Uani 0.0221(8) 2 1 d . . .
H10a H 0.3781(4) 0.2832(3) 0.6561(2) Uani 0.0306(10) 2 1 d . . .
H10b H 0.2647(3) 0.3392(3) 0.6767(3) Uani 0.0303(10) 2 1 d . . .
H11a H 0.2262(3) 0.2448(3) 0.8186(2) Uani 0.0293(10) 2 1 d . . .
H11b H 0.3407(3) 0.1914(3) 0.8043(3) Uani 0.0308(11) 2 1 d . . .
H12a H 0.2371(4) 0.0802(4) 0.6387(3) Uani 0.0382(13) 2 1 d . . .
H12b H 0.1192(4) 0.1291(4) 0.6537(3) Uani 0.0348(12) 2 1 d . . .
H12c H 0.1481(4) 0.0387(4) 0.7294(3) Uani 0.0374(13) 2 1 d . . .
H13a H 0.3538(3) 0.4950(3) 0.63188(19) Uani 0.0212(7) 2 1 d . . .
H13b H 0.4568(3) 0.6365(3) 0.6646(2) Uani 0.0221(8) 2 1 d . . .
H14a H 0.3656(3) 0.6727(3) 0.8121(2) Uani 0.0284(10) 2 1 d . . .
H14b H 0.2672(3) 0.5299(3) 0.7907(3) Uani 0.0280(11) 2 1 d . . .
H15a H 0.1869(3) 0.6765(3) 0.7348(3) Uani 0.0303(11) 2 1 d . . .
H15b H 0.2805(3) 0.6917(3) 0.6449(3) Uani 0.0277(10) 2 1 d . . .
H16a H 0.1761(4) 0.4840(4) 0.5675(3) Uani 0.0412(14) 2 1 d . . .
H16b H 0.0711(3) 0.5505(4) 0.5807(3) Uani 0.0338(12) 2 1 d . . .
H16c H 0.0923(4) 0.4635(4) 0.6623(4) Uani 0.0440(16) 2 1 d . . .
H3b H 0.7727(5) 0.7552(5) 0.9383(4) Uani 0.0327(16) 2 0.725(5) d . . .
C42 C 0.7525(4) 0.7638(4) 0.9837(3) Uani 0.0130(12) 2 0.275(5) d . . .
H3c H 0.7677(4) 0.8810(4) 0.8923(3) Uani 0.0400(13) 2 1 d . . .
H3d H 0.6329(9) 0.8204(14) 0.9346(9) Uani 0.0327(16) 2 0.2754 d . . .
H42a H 0.7987(13) 0.8332(11) 1.0484(10) Uani 0.031(4) 2 0.2754 d . . .
H42b H 0.6944(12) 0.6919(13) 1.0108(11) Uani 0.036(4) 2 0.2754 d . . .
H42c H 0.8161(12) 0.7318(14) 0.9521(11) Uani 0.033(4) 2 0.2754 d . . .


loop_
_atom_site_anharmonic_ADP_atom_site_label
_atom_site_anharmonic_ADP_tens_elem
_atom_site_anharmonic_ADP_coeff
? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1a Ru1a . 2_567 2.3208(15) ?
Ru1a O1a . . 2.0350(18) ?
Ru1a O2a . 2_567 2.0412(18) ?
Ru1a O3a . . 2.0271(17) ?
Ru1a O4a . 2_567 2.0392(17) ?
Ru1b Ru1b . 2_656 2.3097(17) ?
Ru1b O1b . . 2.0243(16) ?
Ru1b O2b . 2_656 2.0370(16) ?
Ru1b O3b . . 2.0380(16) ?
Ru1b O4b . 2_656 2.0360(16) ?
O1a C1a . . 1.2704(18) ?
O2a C1a . . 1.2774(16) ?
O3a C5a . . 1.2779(15) ?
O4a C5a . . 1.2692(19) ?
O1b C1b . . 1.270(2) ?
O2b C1b . . 1.2751(19) ?
O3b C5b . . 1.2710(18) ?
O4b C5b . . 1.277(2) ?
N1 C1 . . 1.5211(13) ?
N1 C5 . . 1.5187(15) ?
N1 C9 . . 1.5231(14) ?
N1 C13 . . 1.5189(16) ?
C1a C2a . . 1.5137(18) ?
C1b C2b . . 1.5073(15) ?
C2a C3a . . 1.5408(16) ?
C2b C3b . . 1.5341(19) ?
C3a C4a . . 1.5256(19) ?
C3b C4b . . 1.5373(19) ?
C5a C6a . . 1.5118(17) ?
C5b C6b . . 1.5109(16) ?
C6a C7a . . 1.5274(15) ?
C6b C7b . . 1.5295(19) ?
C7a C8a . . 1.5216(19) ?
C7b C8b . . 1.5288(18) ?
C1 C2 . . 1.5268(17) ?
C2 C3 . . 1.5329(17) ?
C3 C41 . . 1.472(3) ?
C3 C42 . . 1.328(6) ?
C41 H3d . . 0.753(13) ?
C5 C6 . . 1.518(2) ?
C6 C7 . . 1.5320(18) ?
C7 C8 . . 1.524(2) ?
C9 C10 . . 1.5199(15) ?
C10 C11 . . 1.5296(18) ?
C11 C12 . . 1.5290(16) ?
C13 C14 . . 1.5152(19) ?
C14 C15 . . 1.537(2) ?
C15 C16 . . 1.5287(17) ?
H3b C42 . . 0.713(8) ?
H3b H42c . . 0.710(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1a Ru1a O1a 2_567 . . 89.66(6) ?
Ru1a Ru1a O2a 2_567 . 2_567 88.32(6) ?
Ru1a Ru1a O3a 2_567 . . 89.06(5) ?
Ru1a Ru1a O4a 2_567 . 2_567 88.96(6) ?
O1a Ru1a O2a . . 2_567 177.80(6) ?
O1a Ru1a O3a . . . 91.38(6) ?
O1a Ru1a O4a . . 2_567 87.67(7) ?
O2a Ru1a O3a 2_567 . . 87.73(7) ?
O2a Ru1a O4a 2_567 . 2_567 93.14(6) ?
O3a Ru1a O4a . . 2_567 177.81(8) ?
Ru1b Ru1b O1b 2_656 . . 89.54(6) ?
Ru1b Ru1b O2b 2_656 . 2_656 88.42(6) ?
Ru1b Ru1b O3b 2_656 . . 88.81(6) ?
Ru1b Ru1b O4b 2_656 . 2_656 89.28(6) ?
O1b Ru1b O2b . . 2_656 177.89(9) ?
O1b Ru1b O3b . . . 90.50(6) ?
O1b Ru1b O4b . . 2_656 88.49(6) ?
O2b Ru1b O3b 2_656 . . 88.94(6) ?
O2b Ru1b O4b 2_656 . 2_656 92.01(6) ?
O3b Ru1b O4b . . 2_656 177.84(8) ?
Ru1a O1a C1a . . . 118.47(10) ?
Ru1a O2a C1a 2_567 . . 119.41(11) ?
Ru1a O3a C5a . . . 118.85(11) ?
Ru1a O4a C5a 2_567 . . 118.60(8) ?
Ru1b O1b C1b . . . 119.25(10) ?
Ru1b O2b C1b 2_656 . . 119.65(10) ?
Ru1b O3b C5b . . . 119.44(11) ?
Ru1b O4b C5b 2_656 . . 118.96(10) ?
C1 N1 C5 . . . 111.82(8) ?
C1 N1 C9 . . . 105.26(7) ?
C1 N1 C13 . . . 111.70(9) ?
C5 N1 C9 . . . 111.80(9) ?
C5 N1 C13 . . . 105.13(8) ?
C9 N1 C13 . . . 111.29(8) ?
O1a C1a O2a . . . 123.95(13) ?
O1a C1a C2a . . . 118.08(10) ?
O2a C1a C2a . . . 117.97(12) ?
O1b C1b O2b . . . 123.07(11) ?
O1b C1b C2b . . . 118.39(11) ?
O2b C1b C2b . . . 118.54(12) ?
C1a C2a C3a . . . 111.91(9) ?
C1b C2b C3b . . . 113.75(10) ?
C2a C3a C4a . . . 112.70(10) ?
C2b C3b C4b . . . 112.84(11) ?
O3a C5a O4a . . . 124.17(12) ?
O3a C5a C6a . . . 116.64(12) ?
O4a C5a C6a . . . 119.18(9) ?
O3b C5b O4b . . . 123.24(11) ?
O3b C5b C6b . . . 118.74(12) ?
O4b C5b C6b . . . 117.97(11) ?
C5a C6a C7a . . . 116.18(10) ?
C5b C6b C7b . . . 115.65(10) ?
C6a C7a C8a . . . 112.13(11) ?
C6b C7b C8b . . . 111.14(11) ?
N1 C1 C2 . . . 115.89(9) ?
C1 C2 C3 . . . 109.66(10) ?
C2 C3 C41 . . . 117.48(15) ?
C2 C3 C42 . . . 125.2(2) ?
C41 C3 C42 . . . 76.7(3) ?
C3 C41 H3d . . . 47.3(10) ?
N1 C5 C6 . . . 115.88(9) ?
C5 C6 C7 . . . 108.91(10) ?
C6 C7 C8 . . . 111.46(11) ?
N1 C9 C10 . . . 115.50(9) ?
C9 C10 C11 . . .. 109.23(9) ?
C10 C11 C12 . . . 111.97(10) ?
N1 C13 C14 . . . 115.47(9) ?
C13 C14 C15 . . . 109.35(10) ?
C14 C15 C16 . . . 113.50(12) ?
C42 H3b H42c . . . 99.1(16) ?
C3 C42 H3b . . . 61.7(7) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6b O2a . . 1_655 1.101(3) 2.490(3) 3.513(2) 154.0(3) ?
C12 H12a O3b . . 2_656 1.087(5) 2.476(5) 3.547(2) 167.9(3) ?
C42 H3b C2 . . . 0.713(8) 2.182(6) 2.541(5) 112.5(7) ?
C41 H3d C2 . . . 0.753(13) 1.935(14) 2.569(2) 141.8(18) ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
  114    0    0    1    0
 0.148079 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ru1a      6  2     1.000000 0.101596 0.531899 1.003181
 0.005600 0.006493 0.004169 0.002449 0.001172 0.000769      0111111111
Ru1b      6  2     1.000000 0.528439-0.075889 0.514783
 0.005797 0.006282 0.004701 0.002395 0.001074 0.001346      0111111111
Br1b      3  2     1.000000 0.599350-0.248510 0.545680
 0.007277 0.007832 0.005936 0.002731 0.001361 0.002122      0111111111
Br1a      3  2     1.000000 0.335013 0.601320 1.018237
 0.006826 0.009383 0.006151 0.002705 0.001492 0.001460      0111111111
O1a       5  2     1.000000 0.088362 0.624837 0.898933
 0.006525 0.009650 0.008014 0.002539 0.001742 0.003285      0111111111
O2a       5  2     1.000000-0.108320 0.565312 0.894065
 0.006273 0.009855 0.007836 0.002331 0.001408 0.003640      0111111111
O3a       5  2     1.000000 0.083344 0.392051 0.901938
 0.007270 0.009082 0.007367 0.002551 0.000847-0.000921      0111111111
O4a       5  2     1.000000-0.113571 0.327912 0.896929
 0.007020 0.008614 0.007280 0.002605 0.001389 0.000024      0111111111
O1b       5  2     1.000000 0.563133-0.007869 0.658144
 0.010824 0.009557 0.005662 0.004968 0.001031 0.001954      0111111111
O2b       5  2     1.000000 0.506705 0.138708 0.630484
 0.010062 0.008062 0.006271 0.003699 0.000857 0.000846      0111111111
O3b       5  2     1.000000 0.695760 0.017283 0.498105
 0.006912 0.009253 0.007773 0.003264 0.001901 0.002746      0111111111
O4b       5  2     1.000000 0.639745 0.163315 0.466909
 0.005896 0.007938 0.009936 0.002126 0.002100 0.002695      0111111111
N1        4  2     1.000000 0.486056 0.519060 0.747797
 0.007604 0.008010 0.006726 0.002578 0.001307 0.001557      0111111111
C1a       1  2     1.000000-0.012622 0.626038 0.868603
 0.007123 0.008118 0.006899 0.002188 0.001129 0.002689      0111111111
C1b       1  2     1.000000 0.542930 0.083604 0.687586
 0.007309 0.009499 0.004619 0.002601 0.000964 0.001020      0111111111
C2a       1  2     1.000000-0.020080 0.704359 0.798272
 0.008739 0.009921 0.008406 0.002524 0.000514 0.003200      0111111111
C2b       1  2     1.000000 0.563386 0.129397 0.795046
 0.009756 0.010177 0.006342 0.003476 0.000654-0.000070      0111111111
C3a       1  2     1.000000 0.074944 0.825017 0.829928
 0.012161 0.008704 0.011162 0.002404 0.003407 0.003403      0111111111
C3b       1  2     1.000000 0.543995 0.035623 0.856738
 0.011536 0.014923 0.007370 0.003012 0.001865 0.003810      0111111111
C4a       1  2     1.000000 0.064503 0.886339 0.928666
 0.019104 0.012485 0.014036 0.003644 0.002085-0.001126      0111111111
C4b       1  2     1.000000 0.417166-0.051171 0.836684
 0.014548 0.023240 0.016060-0.000408 0.002072 0.008104      0111111111
C5a       1  2     1.000000-0.019247 0.316359 0.873424
 0.007709 0.008034 0.006261 0.002920 0.000857 0.000336      0111111111
C5b       1  2     1.000000 0.716576 0.114778 0.473556
 0.005801 0.008173 0.007790 0.002281 0.001933 0.002392      0111111111
C6a       1  2     1.000000-0.025693 0.205921 0.809374
 0.007566 0.009004 0.009246 0.001976 0.001651-0.001268      0111111111
C6b       1  2     1.000000 0.836202 0.174441 0.446594
 0.006875 0.009823 0.009087 0.002536 0.002008 0.003103      0111111111
C7a       1  2     1.000000-0.148082 0.113759 0.779792
 0.008358 0.009073 0.011473 0.002645 0.001112-0.000392      0111111111
C7b       1  2     1.000000 0.939176 0.151830 0.499447
 0.008265 0.013654 0.008869 0.004151 0.001437 0.003622      0111111111
C8a       1  2     1.000000-0.143301 0.000314 0.728030
 0.012175 0.009647 0.011930 0.003484 0.000771-0.000549      0111111111
C8b       1  2     1.000000 1.053693 0.207835 0.460517
 0.007688 0.015804 0.014081 0.003451 0.002452 0.003693      0111111111
C1        1  2     1.000000 0.560985 0.606899 0.835748
 0.009887 0.008863 0.006213 0.002306 0.001288 0.001045      0111111111
C2        1  2     1.000000 0.636121 0.723278 0.815635
 0.011405 0.009888 0.006925 0.001189 0.001190 0.001436      0111111111
C3        1  2     1.000000 0.709341 0.800363 0.910350
 0.033493 0.012562 0.009616-0.007591-0.000370 0.000345      0111111111
C41       1  2     0.724576 0.645124 0.827200 0.988861
 0.020050 0.012867 0.010745 0.004345 0.003460 0.000675      1111111111
C5        1  2     1.000000 0.560692 0.491899 0.673526
 0.008428 0.009380 0.007837 0.003586 0.001647 0.001604      0111111111
C6        1  2     1.000000 0.650400 0.440580 0.707811
 0.009277 0.012570 0.008711 0.004961 0.001899 0.002060      0111111111
C7        1  2     1.000000 0.728158 0.433464 0.629162
 0.009232 0.013187 0.009425 0.004754 0.002500 0.002525      0111111111
C8        1  2     1.000000 0.815832 0.376213 0.656871
 0.010975 0.015649 0.011867 0.006877 0.001401 0.000780      0111111111
C9        1  2     1.000000 0.419661 0.413221 0.787554
 0.008302 0.008707 0.006810 0.002237 0.000758 0.001495      0111111111
C10       1  2     1.000000 0.333504 0.313511 0.713230
 0.011291 0.009668 0.008044 0.001295 0.001102 0.002005      0111111111
C11       1  2     1.000000 0.273279 0.214944 0.764219
 0.009752 0.010295 0.010629 0.002251 0.001945 0.003505      0111111111
C12       1  2     1.000000 0.189627 0.109264 0.692726
 0.012076 0.010072 0.014861 0.002027 0.003421 0.000785      0111111111
C13       1  2     1.000000 0.401756 0.563844 0.694360
 0.009364 0.009600 0.007938 0.004725 0.002445 0.003151      0111111111
C14       1  2     1.000000 0.317620 0.599070 0.754115
 0.011662 0.014641 0.008199 0.007363 0.003248 0.003013      0111111111
C15       1  2     1.000000 0.230689 0.631002 0.688230
 0.010586 0.012848 0.010943 0.005801 0.002102 0.003316      0111111111
C16       1  2     1.000000 0.137886 0.526979 0.621356
 0.010807 0.015652 0.018514 0.003664-0.001424 0.002658      0111111111
H2a1      2  2     1.000000-0.109052 0.708431 0.792065
 0.017199 0.030639 0.031863 0.010011 0.002430 0.011072      0111111111
H2a2      2  2     1.000000-0.009598 0.663983 0.727264
 0.034945 0.026094 0.014731 0.008960 0.005620 0.002989      0111111111
H2b1      2  2     1.000000 0.507179 0.180249 0.809271
 0.031680 0.029629 0.026398 0.020624 0.005294 0.000404      0111111111
H2b2      2  2     1.000000 0.654456 0.192428 0.814225
 0.017976 0.022505 0.021758-0.002652-0.000709 0.001940      0111111111
H3a1      2  2     1.000000 0.162452 0.818650 0.831618
 0.015864 0.028236 0.035856 0.005364 0.006675 0.002747      0111111111
H3a2      2  2     1.000000 0.066741 0.876759 0.774533
 0.042355 0.022969 0.023597 0.008294 0.003450 0.012342      0111111111
H3b1      2  2     1.000000 0.604555-0.010734 0.843105
 0.029053 0.026328 0.031166 0.014920 0.006276 0.009467      0111111111
H3b2      2  2     1.000000 0.567092 0.078811 0.933513
 0.036530 0.034620 0.011701 0.006880-0.000533 0.000192      0111111111
H4a1      2  2     1.000000-0.022436 0.895634 0.929296
 0.037844 0.050594 0.044771 0.025487 0.013132-0.002310      0111111111
H4a2      2  2     1.000000 0.130620 0.972513 0.948357
 0.046432 0.020320 0.041345-0.003371 0.006097-0.005408      0111111111
H4a3      2  2     1.000000 0.077267 0.839587 0.985134
 0.066342 0.034106 0.018971 0.018126 0.004684 0.007410      0111111111
H4b1      2  2     1.000000 0.395473-0.099006 0.762476
 0.036649 0.042232 0.026418-0.009655 0.000268 0.001732      0111111111
H4b2      2  2     1.000000 0.354423-0.006615 0.848329
 0.021299 0.052244 0.068412 0.011960 0.009188 0.015513      0111111111
H4b3      2  2     1.000000 0.403326-0.112429 0.886266
 0.040947 0.037845 0.033992 0.000551 0.005661 0.022719      0111111111
H6a1      2  2     1.000000 0.033989 0.172514 0.849155
 0.021027 0.021958 0.035013 0.010782-0.007305-0.000848      0111111111
H6a2      2  2     1.000000 0.016298 0.230464 0.746011
 0.035307 0.025787 0.019672 0.004526 0.014929 0.001136      0111111111
H6b1      2  2     1.000000 0.851800 0.266778 0.456273
 0.017528 0.017451 0.037077 0.005217 0.005894 0.007902      0111111111
H6b2      2  2     1.000000 0.828421 0.144505 0.367627
 0.022556 0.034657 0.014807 0.008797 0.002177 0.002685      0111111111
H7a1      2  2     1.000000-0.203331 0.143986 0.732340
 0.022734 0.027093 0.032616 0.011903-0.006652 0.003842      0111111111
H7a2      2  2     1.000000-0.191005 0.100427 0.843837
 0.025589 0.025141 0.024552 0.004438 0.012118 0.000028      0111111111
H7b1      2  2     1.000000 0.918580 0.058281 0.492015
 0.024405 0.021565 0.042309 0.009451 0.004120 0.012135      0111111111
H7b2      2  2     1.000000 0.948632 0.186201 0.577125
 0.026944 0.042339 0.015527 0.012381 0.000651 0.001956      0111111111
H8a1      2  2     1.000000-0.103216 0.010811 0.662429
 0.045375 0.030308 0.024396 0.012607 0.017236 0.001603      0111111111
H8a2      2  2     1.000000-0.232211-0.065154 0.704716
 0.021340 0.022411 0.038542-0.000705-0.001134-0.005461      0111111111
H8a3      2  2     1.000000-0.091441-0.034012 0.774458
 0.037804 0.029467 0.033928 0.019529-0.003889 0.005694      0111111111
H8b1      2  2     1.000000 1.046774 0.173031 0.383923
 0.026812 0.042135 0.022460 0.010375 0.008071-0.000321      0111111111
H8b2      2  2     1.000000 1.128842 0.194364 0.498383
 0.019744 0.050218 0.037485 0.016349 0.000465 0.015718      0111111111
H8b3      2  2     1.000000 1.074769 0.299976 0.466926
 0.029924 0.021146 0.051101 0.005379 0.011054 0.007177      0111111111
H1a       2  2     1.000000 0.498539 0.616624 0.884808
 0.023986 0.025257 0.017041 0.006772 0.009236 0.000856      0111111111
H1b       2  2     1.000000 0.616071 0.565457 0.870233
 0.024777 0.020404 0.020975 0.009617-0.004071 0.004498      0111111111
H2a       2  2     1.000000 0.582285 0.765919 0.782236
 0.029561 0.023547 0.040530 0.008527-0.005327 0.012927      0111111111
H2b       2  2     1.000000 0.696600 0.713804 0.765062
 0.031712 0.028194 0.031426 0.002569 0.019813-0.000343      0111111111
H41a      2  2     0.724576 0.702406 0.886021 1.052417
 0.035036 0.032731 0.027169 0.000317 0.002812-0.009345      0111111111
H41b      2  2     0.724576 0.590032 0.750950 1.013595
 0.040267 0.026001 0.032506-0.001904 0.018478 0.005166      0111111111
H41c      2  2     0.724576 0.588482 0.870190 0.962450
 0.054467 0.053699 0.041571 0.043669 0.015419 0.011312      0111111111
H5a       2  2     1.000000 0.498975 0.432905 0.610995
 0.019488 0.024276 0.017488 0.006325-0.003072-0.003617      0111111111
H5b       2  2     1.000000 0.604472 0.573694 0.649511
 0.020723 0.020162 0.027734 0.006699 0.010245 0.011259      0111111111
H6a       2  2     1.000000 0.605243 0.353382 0.721034
 0.028047 0.021280 0.038496 0.010595 0.013805 0.014832      0111111111
H6b       2  2     1.000000 0.706561 0.491407 0.775994
 0.027303 0.037098 0.015595 0.016307-0.004393-0.004424      0111111111
H7a       2  2     1.000000 0.672029 0.384877 0.560496
 0.024839 0.038181 0.015967 0.013479 0.000489-0.001793      0111111111
H7b       2  2     1.000000 0.776028 0.521052 0.617119
 0.029156 0.022841 0.036351 0.009119 0.013730 0.013362      0111111111
H8a       2  2     1.000000 0.874520 0.375059 0.603187
 0.032372 0.048184 0.029754 0.023759 0.016868 0.010456      0111111111
H8b       2  2     1.000000 0.769781 0.287639 0.662909
 0.033302 0.022331 0.050743 0.010669 0.005646 0.011437      0111111111
H8c       2  2     1.000000 0.870100 0.420610 0.727180
 0.035276 0.041536 0.023595 0.020811-0.007876-0.005402      0111111111
H9a       2  2     1.000000 0.374649 0.443487 0.843943
 0.024042 0.021797 0.019336 0.007658 0.009135 0.002401      0111111111
H9b       2  2     1.000000 0.487793 0.387058 0.824411
 0.019520 0.023402 0.025589 0.008771-0.000148 0.010552      0111111111
H10a      2  2     1.000000 0.378057 0.283173 0.656122
 0.036952 0.027349 0.020589 0.002089 0.015350-0.002136      0111111111
H10b      2  2     1.000000 0.264748 0.339239 0.676746
 0.029184 0.024438 0.033707 0.006806-0.010723 0.009989      0111111111
H11a      2  2     1.000000 0.226239 0.244774 0.818613
 0.027195 0.033182 0.022895 0.005219 0.012769-0.001879      0111111111
H11b      2  2     1.000000 0.340694 0.191398 0.804269
 0.027552 0.029554 0.037361 0.010822-0.004576 0.016377      0111111111
H12a      2  2     1.000000 0.237130 0.080216 0.638747
 0.038138 0.033081 0.039587 0.011540 0.016186-0.008358      0111111111
H12b      2  2     1.000000 0.119222 0.129063 0.653679
 0.033053 0.034022 0.033467 0.012987-0.010778 0.000609      0111111111
H12c      2  2     1.000000 0.148082 0.038681 0.729403
 0.044357 0.022934 0.037751-0.001437 0.010648 0.012238      0111111111
H13a      2  2     1.000000 0.353841 0.495036 0.631884
 0.021385 0.022256 0.016797 0.007506-0.002350-0.003056      0111111111
H13b      2  2     1.000000 0.456775 0.636489 0.664625
 0.024297 0.021230 0.026072 0.009636 0.010239 0.013309      0111111111
H14a      2  2     1.000000 0.365626 0.672673 0.812065
 0.029244 0.036342 0.019211 0.017135-0.001931-0.006428      0111111111
H14b      2  2     1.000000 0.267184 0.529949 0.790739
 0.028776 0.036299 0.030115 0.016541 0.016074 0.021239      0111111111
H15a      2  2     1.000000 0.186853 0.676543 0.734760
 0.030258 0.035568 0.029784 0.021454 0.004929-0.002588      0111111111
H15b      2  2     1.000000 0.280528 0.691679 0.644885
 0.022743 0.028183 0.034539 0.005877 0.006518 0.018478      0111111111
H16a      2  2     1.000000 0.176109 0.484002 0.567518
 0.033983 0.043531 0.038453 0.015337-0.000290-0.016262      0111111111
H16b      2  2     1.000000 0.071142 0.550455 0.580666
 0.026555 0.034847 0.038386 0.012060-0.007914 0.006757      0111111111
H16c      2  2     1.000000 0.092341 0.463464 0.662330
 0.036123 0.034477 0.050827-0.005037-0.000690 0.020891      0111111111
H3b       2  2     0.724576 0.772692 0.755211 0.938250
 0.027825 0.037641 0.030663 0.013246-0.007284 0.002816      0111000000
C42       1  2     0.275424 0.752513 0.763761 0.983659
 0.015592 0.013684 0.010206 0.004909 0.001186 0.004670      0111111111
H3c       2  2     1.000000 0.767713 0.880974 0.892331
 0.048144 0.024162 0.030211-0.010155 0.004183 0.006522      0111111111
H3d       2  2     0.275424 0.632926 0.820439 0.934623
 0.027825 0.037641 0.030663 0.013246-0.007284 0.002816      0111111111
H42a      2  2     0.275424 0.798706 0.833151 1.048371
 0.037334 0.018872 0.027344 0.003752-0.004496-0.000221      0111111111
H42b      2  2     0.275424 0.694441 0.691915 1.010791
 0.026937 0.033575 0.039587-0.008361 0.000685 0.029004      0111111111
H42c      2  2     0.275424 0.816098 0.731756 0.952082
 0.020456 0.042931 0.042729 0.022054 0.002003 0.003874      0111111111
--------------------------   s.u. block   --------------------------------------
 0.000299 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ru1a               0.000000 0.000080 0.000080 0.000061
 0.000304 0.000337 0.000256 0.000252 0.000226 0.000230
Ru1b               0.000000 0.000080 0.000081 0.000062
 0.000309 0.000335 0.000260 0.000249 0.000229 0.000230
Br1b               0.000000 0.000088 0.000088 0.000067
 0.000339 0.000372 0.000284 0.000275 0.000252 0.000254
Br1a               0.000000 0.000089 0.000091 0.000068
 0.000337 0.000385 0.000291 0.000279 0.000254 0.000261
O1a                0.000000 0.000105 0.000109 0.000084
 0.000400 0.000461 0.000361 0.000330 0.000309 0.000321
O2a                0.000000 0.000105 0.000110 0.000084
 0.000397 0.000463 0.000361 0.000331 0.000308 0.000322
O3a                0.000000 0.000107 0.000109 0.000083
 0.000410 0.000453 0.000356 0.000333 0.000309 0.000315
O4a                0.000000 0.000106 0.000107 0.000083
 0.000403 0.000448 0.000350 0.000327 0.000305 0.000310
O1b                0.000000 0.000111 0.000109 0.000081
 0.000443 0.000469 0.000337 0.000357 0.000315 0.000311
O2b                0.000000 0.000111 0.000107 0.000082
 0.000434 0.000445 0.000343 0.000343 0.000313 0.000303
O3b                0.000000 0.000105 0.000108 0.000083
 0.000398 0.000458 0.000359 0.000333 0.000306 0.000317
O4b                0.000000 0.000104 0.000107 0.000087
 0.000393 0.000441 0.000379 0.000323 0.000311 0.000322
N1                 0.000000 0.000066 0.000066 0.000051
 0.000257 0.000279 0.000219 0.000207 0.000191 0.000192
C1a                0.000000 0.000092 0.000092 0.000072
 0.000354 0.000392 0.000306 0.000287 0.000267 0.000268
C1b                0.000000 0.000091 0.000094 0.000068
 0.000353 0.000400 0.000288 0.000287 0.000256 0.000262
C2a                0.000000 0.000098 0.000100 0.000077
 0.000382 0.000423 0.000332 0.000306 0.000285 0.000293
C2b                0.000000 0.000099 0.000099 0.000073
 0.000386 0.000424 0.000315 0.000312 0.000280 0.000280
C3a                0.000000 0.000107 0.000102 0.000084
 0.000427 0.000427 0.000367 0.000328 0.000321 0.000311
C3b                0.000000 0.000107 0.000112 0.000080
 0.000425 0.000494 0.000334 0.000350 0.000308 0.000316
C4a                0.000000 0.000131 0.000120 0.000097
 0.000552 0.000512 0.000431 0.000405 0.000396 0.000367
C4b                0.000000 0.000132 0.000147 0.000109
 0.000535 0.000682 0.000484 0.000445 0.000407 0.000457
C5a                0.000000 0.000092 0.000092 0.000070
 0.000357 0.000385 0.000300 0.000289 0.000265 0.000265
C5b                0.000000 0.000090 0.000092 0.000073
 0.000333 0.000386 0.000309 0.000278 0.000258 0.000268
C6a                0.000000 0.000096 0.000097 0.000077
 0.000370 0.000407 0.000338 0.000298 0.000287 0.000291
C6b                0.000000 0.000094 0.000098 0.000077
 0.000362 0.000411 0.000333 0.000294 0.000279 0.000289
C7a                0.000000 0.000099 0.000100 0.000082
 0.000385 0.000421 0.000366 0.000308 0.000301 0.000305
C7b                0.000000 0.000099 0.000105 0.000079
 0.000382 0.000463 0.000341 0.000324 0.000290 0.000310
C8a                0.000000 0.000109 0.000105 0.000085
 0.000430 0.000440 0.000380 0.000333 0.000324 0.000319
C8b                0.000000 0.000105 0.000116 0.000092
 0.000400 0.000503 0.000408 0.000343 0.000323 0.000354
C1                 0.000000 0.000099 0.000097 0.000074
 0.000384 0.000407 0.000309 0.000305 0.000280 0.000276
C2                 0.000000 0.000104 0.000102 0.000077
 0.000414 0.000437 0.000325 0.000323 0.000297 0.000293
C3                 0.000000 0.000166 0.000136 0.000099
 0.000816 0.000594 0.000404 0.000494 0.000474 0.000384
C41                0.005210 0.000182 0.000166 0.000127
 0.000803 0.000730 0.000568 0.000572 0.000534 0.000482
C5                 0.000000 0.000098 0.000098 0.000076
 0.000375 0.000411 0.000321 0.000309 0.000283 0.000284
C6                 0.000000 0.000101 0.000105 0.000078
 0.000393 0.000448 0.000338 0.000329 0.000296 0.000304
C7                 0.000000 0.000102 0.000106 0.000080
 0.000398 0.000461 0.000349 0.000334 0.000304 0.000312
C8                 0.000000 0.000109 0.000114 0.000087
 0.000434 0.000501 0.000384 0.000367 0.000329 0.000342
C9                 0.000000 0.000096 0.000096 0.000074
 0.000368 0.000403 0.000311 0.000297 0.000276 0.000279
C10                0.000000 0.000105 0.000103 0.000080
 0.000413 0.000432 0.000334 0.000321 0.000304 0.000300
C11                0.000000 0.000103 0.000104 0.000084
 0.000399 0.000438 0.000358 0.000319 0.000309 0.000313
C12                0.000000 0.000114 0.000110 0.000094
 0.000447 0.000463 0.000422 0.000347 0.000356 0.000346
C13                0.000000 0.000099 0.000098 0.000076
 0.000385 0.000412 0.000321 0.000315 0.000290 0.000288
C14                0.000000 0.000107 0.000108 0.000079
 0.000428 0.000475 0.000334 0.000359 0.000310 0.000315
C15                0.000000 0.000107 0.000109 0.000084
 0.000420 0.000465 0.000366 0.000347 0.000317 0.000324
C16                0.000000 0.000119 0.000126 0.000104
 0.000458 0.000548 0.000486 0.000378 0.000373 0.000405
H2a1               0.000000 0.000269 0.000312 0.000260
 0.001126 0.001523 0.001388 0.001014 0.000966 0.001158
H2a2               0.000000 0.000323 0.000295 0.000208
 0.001572 0.001406 0.000911 0.001143 0.000980 0.000882
H2b1               0.000000 0.000320 0.000310 0.000242
 0.001529 0.001506 0.001224 0.001279 0.001089 0.001063
H2b2               0.000000 0.000265 0.000280 0.000221
 0.001090 0.001276 0.001058 0.000853 0.000847 0.000908
H3a1               0.000000 0.000277 0.000310 0.000280
 0.001118 0.001486 0.001533 0.000971 0.001040 0.001175
H3a2               0.000000 0.000362 0.000313 0.000253
 0.001864 0.001440 0.001205 0.001237 0.001210 0.001083
H3b1               0.000000 0.000316 0.000312 0.000266
 0.001445 0.001443 0.001389 0.001167 0.001132 0.001132
H3b2               0.000000 0.000348 0.000340 0.000206
 0.001696 0.001720 0.000861 0.001283 0.000970 0.000939
H4a1               0.000000 0.000428 0.000455 0.000363
 0.002167 0.002553 0.002198 0.001948 0.001761 0.001871
H4a2               0.000000 0.000445 0.000353 0.000349
 0.002382 0.001580 0.002003 0.001380 0.001758 0.001384
H4a3               0.000000 0.000482 0.000383 0.000263
 0.002915 0.002005 0.001175 0.001882 0.001523 0.001215
H4b1               0.000000 0.000413 0.000429 0.000302
 0.002045 0.002326 0.001458 0.001602 0.001374 0.001441
H4b2               0.000000 0.000386 0.000499 0.000463
 0.001692 0.002835 0.003343 0.001646 0.001815 0.002473
H4b3               0.000000 0.000405 0.000405 0.000326
 0.002107 0.002162 0.001772 0.001575 0.001539 0.001678
H6a1               0.000000 0.000282 0.000287 0.000260
 0.001215 0.001263 0.001447 0.000964 0.001005 0.001060
H6a2               0.000000 0.000337 0.000297 0.000230
 0.001631 0.001431 0.001067 0.001151 0.001139 0.000966
H6b1               0.000000 0.000262 0.000263 0.000266
 0.001089 0.001141 0.001494 0.000846 0.001001 0.001040
H6b2               0.000000 0.000281 0.000311 0.000202
 0.001226 0.001591 0.000894 0.001067 0.000847 0.000922
H7a1               0.000000 0.000293 0.000311 0.000263
 0.001284 0.001454 0.001420 0.001059 0.001029 0.001123
H7a2               0.000000 0.000303 0.000291 0.000242
 0.001337 0.001373 0.001182 0.001025 0.001065 0.000991
H7b1               0.000000 0.000303 0.000300 0.000302
 0.001349 0.001351 0.001774 0.001048 0.001193 0.001256
H7b2               0.000000 0.000316 0.000357 0.000219
 0.001424 0.001903 0.000963 0.001264 0.000926 0.001035
H8a1               0.000000 0.000398 0.000340 0.000264
 0.002074 0.001653 0.001282 0.001439 0.001400 0.001141
H8a2               0.000000 0.000309 0.000312 0.000298
 0.001337 0.001412 0.001672 0.000979 0.001152 0.001199
H8a3               0.000000 0.000362 0.000346 0.000290
 0.001813 0.001643 0.001567 0.001412 0.001306 0.001260
H8b1               0.000000 0.000332 0.000368 0.000255
 0.001493 0.001968 0.001193 0.001313 0.001097 0.001188
H8b2               0.000000 0.000313 0.000411 0.000309
 0.001350 0.002319 0.001752 0.001374 0.001151 0.001607
H8b3               0.000000 0.000359 0.000328 0.000358
 0.001675 0.001464 0.002256 0.001165 0.001555 0.001439
H1a                0.000000 0.000279 0.000273 0.000205
 0.001210 0.001283 0.000925 0.000959 0.000890 0.000854
H1b                0.000000 0.000273 0.000263 0.000211
 0.001204 0.001182 0.001002 0.000931 0.000861 0.000854
H2a                0.000000 0.000326 0.000322 0.000307
 0.001540 0.001465 0.001791 0.001140 0.001254 0.001315
H2b                0.000000 0.000347 0.000322 0.000283
 0.001622 0.001557 0.001507 0.001197 0.001381 0.001178
H41a               0.005210 0.000533 0.000512 0.000385
 0.002588 0.002564 0.001959 0.001874 0.001790 0.001742
H41b               0.005210 0.000555 0.000474 0.000427
 0.002770 0.002262 0.002216 0.001842 0.002149 0.001740
H41c               0.005210 0.000639 0.000634 0.000476
 0.003673 0.003661 0.002817 0.003294 0.002592 0.002559
H5a                0.000000 0.000261 0.000274 0.000198
 0.001088 0.001252 0.000913 0.000887 0.000791 0.000839
H5b                0.000000 0.000267 0.000265 0.000239
 0.001134 0.001185 0.001200 0.000902 0.000964 0.000970
H6a                0.000000 0.000313 0.000295 0.000290
 0.001416 0.001313 0.001636 0.001090 0.001262 0.001207
H6b                0.000000 0.000304 0.000329 0.000205
 0.001392 0.001677 0.000922 0.001220 0.000884 0.000956
H7a                0.000000 0.000298 0.000331 0.000209
 0.001327 0.001711 0.000937 0.001183 0.000888 0.000975
H7b                0.000000 0.000323 0.000305 0.000290
 0.001490 0.001381 0.001605 0.001121 0.001288 0.001218
H8a                0.000000 0.000356 0.000391 0.000287
 0.001703 0.002166 0.001462 0.001590 0.001349 0.001433
H8b                0.000000 0.000368 0.000338 0.000359
 0.001774 0.001510 0.002259 0.001272 0.001553 0.001496
H8c                0.000000 0.000362 0.000381 0.000253
 0.001808 0.002045 0.001247 0.001558 0.001153 0.001217
H9a                0.000000 0.000274 0.000262 0.000209
 0.001200 0.001194 0.000968 0.000930 0.000909 0.000854
H9b                0.000000 0.000256 0.000274 0.000227
 0.001095 0.001257 0.001129 0.000910 0.000872 0.000958
H10a               0.000000 0.000355 0.000312 0.000240
 0.001730 0.001506 0.001120 0.001210 0.001217 0.001016
H10b               0.000000 0.000319 0.000320 0.000283
 0.001486 0.001466 0.001507 0.001092 0.001149 0.001189
H11a               0.000000 0.000322 0.000326 0.000247
 0.001432 0.001635 0.001173 0.001165 0.001117 0.001084
H11b               0.000000 0.000317 0.000337 0.000297
 0.001454 0.001623 0.001666 0.001184 0.001179 0.001352
H12a               0.000000 0.000402 0.000369 0.000329
 0.002000 0.001817 0.001857 0.001497 0.001636 0.001459
H12b               0.000000 0.000363 0.000375 0.000298
 0.001773 0.001882 0.001610 0.001386 0.001294 0.001341
H12c               0.000000 0.000421 0.000355 0.000334
 0.002222 0.001637 0.001870 0.001389 0.001662 0.001433
H13a               0.000000 0.000263 0.000264 0.000194
 0.001122 0.001193 0.000889 0.000894 0.000788 0.000802
H13b               0.000000 0.000278 0.000269 0.000235
 0.001237 0.001216 0.001159 0.000971 0.000996 0.000982
H14a               0.000000 0.000319 0.000336 0.000220
 0.001483 0.001690 0.001048 0.001279 0.000968 0.001035
H14b               0.000000 0.000317 0.000339 0.000270
 0.001475 0.001717 0.001405 0.001286 0.001229 0.001323
H15a               0.000000 0.000333 0.000342 0.000263
 0.001575 0.001714 0.001375 0.001376 0.001162 0.001210
H15b               0.000000 0.000298 0.000321 0.000283
 0.001321 0.001549 0.001554 0.001078 0.001130 0.001301
H16a               0.000000 0.000404 0.000429 0.000327
 0.001972 0.002285 0.001884 0.001651 0.001478 0.001665
H16b               0.000000 0.000336 0.000374 0.000310
 0.001560 0.001852 0.001774 0.001288 0.001246 0.001421
H16c               0.000000 0.000424 0.000429 0.000406
 0.002117 0.002208 0.002573 0.001554 0.001753 0.002014
H3b                0.005210 0.000484 0.000529 0.000427
 0.002118 0.002622 0.002194 0.001818 0.001617 0.001734
C42                0.005210 0.000444 0.000428 0.000344
 0.001893 0.001930 0.001553 0.001452 0.001328 0.001269
H3c                0.000000 0.000438 0.000361 0.000312
 0.002363 0.001718 0.001574 0.001471 0.001554 0.001305
H3d                0.000000 0.000869 0.001375 0.000923
 0.002118 0.002622 0.002194 0.001818 0.001617 0.001734
H42a               0.000000 0.001294 0.001111 0.000963
 0.006412 0.004820 0.004783 0.004040 0.004364 0.003789
H42b               0.000000 0.001201 0.001332 0.001149
 0.005541 0.006794 0.006770 0.004541 0.004676 0.006013
H42c               0.000000 0.001157 0.001391 0.001124
 0.005014 0.007270 0.006766 0.005083 0.004356 0.005408
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    2
Max1      1  1     1.000000 0.349953 0.190940 0.084853      000  0  0  0
     1.60     0.61
Max2      1  1     1.000000 0.623291 0.039808 0.178462      000  0  0  0
     0.97     0.44
Max3      1  1     1.000000 0.211705 0.184530 0.036614      000  0  0  0
     0.77     0.41
Max4      1  1     1.000000 0.545268 0.433848 0.282919      000  0  0  0
     0.76     0.35
Max5      1  1     1.000000 0.122997 0.181734 0.668691      000  0  0  0
     0.61     0.33
Max6      1  1     1.000000 0.234697 0.906135 0.292001      000  0  0  0
     0.44     0.32
Max7      1  1     1.000000 0.903344 0.821878 0.475130      000  0  0  0
     0.44     0.32
Max8      1  1     1.000000 0.765609 0.463030 0.289388      000  0  0  0
     0.70     0.31
Max9      1  1     1.000000 0.308414 0.566089 0.276079      000  0  0  0
     0.68     0.31
Max10     1  1     1.000000 0.331006 0.574816 0.396168      000  0  0  0
     0.73     0.31
Max11     1  1     1.000000 0.174408 0.586022 0.117562      000  0  0  0
     0.61     0.31
Max12     1  1     1.000000 0.173813 0.810795 0.577750      000  0  0  0
     0.57     0.30
Max13     1  1     1.000000 0.720269 0.809856 0.016745      000  0  0  0
     0.59     0.30
Max14     1  1     1.000000 0.242005 0.862452 0.226984      000  0  0  0
     0.45     0.30
Max15     1  1     1.000000 0.389293 0.055884 0.168413      000  0  0  0
     0.48     0.30
Max16     1  1     1.000000 0.220614 0.904589 0.465384      000  0  0  0
     0.51     0.29
Max17     1  1     1.000000 0.863852 0.098118 0.065612      000  0  0  0
     0.65     0.29
Max18     1  1     1.000000 0.131217 0.350688 0.221790      000  0  0  0
     0.50     0.29
Max19     1  1     1.000000 0.128961 0.914602 0.012880      000  0  0  0
     0.62     0.29
Max20     1  1     1.000000 0.402362 0.941166 0.124748      000  0  0  0
     0.57     0.28
Max21     1  1     1.000000 0.507761 0.576858 0.147956      000  0  0  0
     0.42     0.28
Max22     1  1     1.000000 0.154745 0.346469 0.132107      000  0  0  0
     0.46     0.28
Max23     1  1     1.000000 0.677328 0.970686 0.670132      000  0  0  0
     0.53     0.28
Max24     1  1     1.000000-0.003308 0.490349 0.407325      000  0  0  0
     0.45     0.27
Max25     1  1     1.000000 0.645666 0.779287 0.233727      000  0  0  0
     0.54     0.27
Max26     1  1     1.000000 0.369910 0.038492 0.676476      000  0  0  0
     0.39     0.27
Max27     1  1     1.000000 0.450607 0.105498 0.743589      000  0  0  0
     0.36     0.26
Max28     1  1     1.000000 0.661232 0.533372 0.285075      000  0  0  0
     0.45     0.26
Max29     1  1     1.000000 0.468536 0.441666 0.643980      000  0  0  0
     0.59     0.26
Max30     1  1     1.000000 0.830008 0.144603 0.140286      000  0  0  0
     0.61     0.26
Max31     1  1     1.000000 0.932068 0.174763 0.007632      000  0  0  0
     0.51     0.26
Max32     1  1     1.000000 0.133993 0.162827 0.456369      000  0  0  0
     0.39     0.26
Max33     1  1     1.000000 0.370865 0.448377 0.154640      000  0  0  0
     0.44     0.26
Max34     1  1     1.000000 0.985040 0.390519 0.098578      000  0  0  0
     0.43     0.26
Max35     1  1     1.000000 0.819516 0.693022 0.291155      000  0  0  0
     0.49     0.26
Max36     1  1     1.000000 0.369789 0.360880 0.097868      000  0  0  0
     0.50     0.26
Max37     1  1     1.000000 0.366511 0.877415 0.199981      000  0  0  0
     0.63     0.26
Max38     1  1     1.000000 0.272925 0.453329 0.210106      000  0  0  0
     0.54     0.26
Max39     1  1     1.000000 0.715412 0.711755 0.297391      000  0  0  0
     0.62     0.26
Max40     1  1     1.000000 0.829707 0.693030 0.302358      000  0  0  0
     0.49     0.25
Max41     1  1     1.000000 0.177204 0.233907 0.100714      000  0  0  0
     0.58     0.25
Max42     1  1     1.000000 0.115457 0.452691 0.200294      000  0  0  0
     0.50     0.25
Max43     1  1     1.000000 0.918979 0.482690 0.469189      000  0  0  0
     0.51     0.25
Max44     1  1     1.000000 0.346479 0.262529 0.545446      000  0  0  0
     0.56     0.25
Max45     1  1     1.000000 0.356897 0.545135 0.195568      000  0  0  0
     0.39     0.25
Max46     1  1     1.000000 0.944281 0.812084 0.183478      000  0  0  0
     0.55     0.25
Max47     1  1     1.000000 0.802774 0.273187 0.228260      000  0  0  0
     0.42     0.24
Max48     1  1     1.000000 0.222430 0.129582 0.582084      000  0  0  0
     0.43     0.24
Max49     1  1     1.000000 0.286837-0.002858 0.228486      000  0  0  0
     0.39     0.24
Max50     1  1     1.000000 0.882403 0.152390 0.590337      000  0  0  0
     0.49     0.24
Max51     1  1     1.000000 0.974177 0.607629 0.142346      000  0  0  0
     0.50     0.24
Max52     1  1     1.000000 0.719240 0.451640 0.161655      000  0  0  0
     0.39     0.24
Max53     1  1     1.000000 0.198450 0.309514 0.734129      000  0  0  0
     0.50     0.24
Max54     1  1     1.000000 0.277981 0.350191 0.682602      000  0  0  0
     0.46     0.24
Max55     1  1     1.000000 0.215397 0.992878 0.467812      000  0  0  0
     0.34     0.24
Max56     1  1     1.000000 0.965581 0.371465 0.104020      000  0  0  0
     0.43     0.24
Max57     1  1     1.000000 0.878921 0.311979 0.736249      000  0  0  0
     0.45     0.24
Max58     1  1     1.000000 0.492813 0.523537 0.652394      000  0  0  0
     0.52     0.24
Max59     1  1     1.000000 0.156777 0.077123 0.120256      000  0  0  0
     0.44     0.23
Max60     1  1     1.000000 0.041369 0.867971 0.464391      000  0  0  0
     0.42     0.23
Max61     1  1     1.000000 0.746932 0.904153 0.290669      000  0  0  0
     0.56     0.23
Max62     1  1     1.000000 0.900774 0.448985 0.746759      000  0  0  0
     0.55     0.23
Max63     1  1     1.000000 0.974402 0.787776 0.126265      000  0  0  0
     0.39     0.23
Max64     1  1     1.000000 0.083586 0.000424 0.384574      000  0  0  0
     0.47     0.23
Max65     1  1     1.000000 0.428096 0.814921 0.557805      000  0  0  0
     0.40     0.23
Max66     1  1     1.000000 0.508594 0.446009 0.567140      000  0  0  0
     0.60     0.23
Max67     1  1     1.000000 0.938794 0.243644 0.094639      000  0  0  0
     0.55     0.23
Max68     1  1     1.000000 0.081588 0.124635 0.035679      000  0  0  0
     0.44     0.23
Max69     1  1     1.000000 0.431302 0.219793 0.170188      000  0  0  0
     0.47     0.23
Max70     1  1     1.000000 0.730614 0.371979 0.461652      000  0  0  0
     0.40     0.23
Max71     1  1     1.000000 0.043025 0.804726 0.069135      000  0  0  0
     0.54     0.22
Max72     1  1     1.000000 0.433352 0.013408 0.554104      000  0  0  0
     0.41     0.22
Max73     1  1     1.000000 0.799985 0.141076 0.640516      000  0  0  0
     0.44     0.22
Max74     1  1     1.000000 0.117943 0.247341 0.187395      000  0  0  0
     0.34     0.22
Max75     1  1     1.000000 0.881499 0.158176 0.481926      000  0  0  0
     0.52     0.22
Max76     1  1     1.000000 0.613072 0.106329 0.080501      000  0  0  0
     0.42     0.22
Max77     1  1     1.000000 0.452611 0.255910 0.183029      000  0  0  0
     0.44     0.22
Max78     1  1     1.000000 0.918860 0.710291 0.044082      000  0  0  0
     0.42     0.22
Max79     1  1     1.000000 0.069242 0.983999 0.156053      000  0  0  0
     0.58     0.22
Max80     1  1     1.000000 0.852046 0.366672 0.667499      000  0  0  0
     0.49     0.22
Max81     1  1     1.000000 0.932605 0.000353 0.751901      000  0  0  0
     0.46     0.22
Max82     1  1     1.000000 0.924786 0.917777 0.752795      000  0  0  0
     0.42     0.22
Max83     1  1     1.000000 0.850701 0.881959 0.174850      000  0  0  0
     0.42     0.22
Max84     1  1     1.000000 0.841898 0.353235 0.084692      000  0  0  0
     0.41     0.22
Max85     1  1     1.000000 0.506346 0.362252 0.376737      000  0  0  0
     0.39     0.21
Max86     1  1     1.000000 0.153573-0.002307 0.729875      000  0  0  0
     0.43     0.21
Max87     1  1     1.000000 0.472277 0.989185 0.665424      000  0  0  0
     0.50     0.21
Max88     1  1     1.000000 0.730703 0.665573 0.381827      000  0  0  0
     0.35     0.21
Max89     1  1     1.000000 0.149428 0.112769 0.401956      000  0  0  0
     0.41     0.21
Max90     1  1     1.000000 0.976767 0.863892 0.197064      000  0  0  0
     0.52     0.21
Max91     1  1     1.000000 0.640035 0.330036 0.282656      000  0  0  0
     0.49     0.21
Max92     1  1     1.000000 0.474859 0.636677 0.218307      000  0  0  0
     0.36     0.21
Max93     1  1     1.000000 0.465775 0.601830 0.219364      000  0  0  0
     0.38     0.21
Max94     1  1     1.000000 0.176401 0.539204 0.030920      000  0  0  0
     0.59     0.21
Max95     1  1     1.000000 0.423267 0.871647 0.740671      000  0  0  0
     0.51     0.21
Max96     1  1     1.000000 0.337113 0.730811 0.579469      000  0  0  0
     0.50     0.21
Max97     1  1     1.000000 0.682499 0.823590 0.177969      000  0  0  0
     0.43     0.21
Max98     1  1     1.000000 0.916739 0.401832 0.393064      000  0  0  0
     0.39     0.21
Max99     1  1     1.000000 0.425667 0.153926 0.412314      000  0  0  0
     0.41     0.21
Max100    1  1     1.000000 0.608579 0.900423 0.092099      000  0  0  0
     0.54     0.21
Max101    1  1     1.000000 0.895781 0.747928 0.638859      000  0  0  0
     0.47     0.21
Max102    1  1     1.000000 0.681939 0.907184 0.561736      000  0  0  0
     0.47     0.21
Max103    1  1     1.000000 0.828716 0.307032 0.012499      000  0  0  0
     0.45     0.21
Max104    1  1     1.000000 0.343983 0.558270 0.129380      000  0  0  0
     0.30     0.21
Max105    1  1     1.000000 0.377086 0.202615 0.239470      000  0  0  0
     0.56     0.21
Max106    1  1     1.000000 0.436802 0.974791 0.744793      000  0  0  0
     0.60     0.21
Max107    1  1     1.000000 0.742015 0.588646 0.227434      000  0  0  0
     0.48     0.21
Max108    1  1     1.000000 0.607363 0.579658 0.226719      000  0  0  0
     0.62     0.21
Max109    1  1     1.000000 0.209915 0.217041 0.755162      000  0  0  0
     0.58     0.20
Max110    1  1     1.000000 0.707188 0.679660 0.013767      000  0  0  0
     0.42     0.20
Max111    1  1     1.000000 0.075230 0.828284 0.304893      000  0  0  0
     0.40     0.20
Max112    1  1     1.000000 0.249309 0.713025 0.288509      000  0  0  0
     0.37     0.20
Max113    1  1     1.000000 0.959759 0.510089 0.241023      000  0  0  0
     0.49     0.20
Max114    1  1     1.000000 0.187421 0.723050 0.199823      000  0  0  0
     0.48     0.20
Max115    1  1     1.000000 0.626138 0.396471 0.217902      000  0  0  0
     0.48     0.20
Max116    1  1     1.000000 0.900503 0.973752 0.222569      000  0  0  0
     0.41     0.20
Max117    1  1     1.000000 0.803360 0.596222 0.302453      000  0  0  0
     0.42     0.20
Max118    1  1     1.000000 0.809425 0.055033 0.637575      000  0  0  0
     0.41     0.20
Max119    1  1     1.000000 0.690149 0.025909 0.122340      000  0  0  0
     0.40     0.20
Max120    1  1     1.000000 0.670428 0.512557 0.667393      000  0  0  0
     0.54     0.20
Max121    1  1     1.000000 0.891974 0.896509 0.221021      000  0  0  0
     0.43     0.20
Max122    1  1     1.000000 0.884873 0.486504 0.289406      000  0  0  0
     0.49     0.20
Max123    1  1     1.000000 0.253504 0.348900 0.055257      000  0  0  0
     0.40     0.20
Max124    1  1     1.000000 0.190957 0.635328 0.671667      000  0  0  0
     0.52     0.20
Max125    1  1     1.000000 0.984396 0.333441 0.321802      000  0  0  0
     0.43     0.20
Max126    1  1     1.000000 0.882811 0.271256 0.162659      000  0  0  0
     0.47     0.20
Max127    1  1     1.000000 0.923621 0.641979 0.304989      000  0  0  0
     0.48     0.20
Max128    1  1     1.000000 0.232840 0.806805 0.720301      000  0  0  0
     0.38     0.20
Max129    1  1     1.000000 0.735219 0.957869 0.192366      000  0  0  0
     0.49     0.19
Max130    1  1     1.000000 0.497987 0.962253 0.173410      000  0  0  0
     0.52     0.19
Max131    1  1     1.000000 0.748500 0.074170 0.204952      000  0  0  0
     0.50     0.19
Max132    1  1     1.000000 0.358886 0.560585 0.133076      000  0  0  0
     0.30     0.19
Max133    1  1     1.000000 0.285739 0.848137 0.077582      000  0  0  0
     0.43     0.19
Max134    1  1     1.000000 0.376877 0.901733 0.035404      000  0  0  0
     0.42     0.19
Max135    1  1     1.000000 0.500436 0.069138 0.679783      000  0  0  0
     0.44     0.19
Max136    1  1     1.000000 0.191287 0.884516 0.088698      000  0  0  0
     0.36     0.19
Max137    1  1     1.000000 0.148298 0.210953 0.196171      000  0  0  0
     0.38     0.19
Max138    1  1     1.000000 0.319347 0.562749 0.477177      000  0  0  0
     0.40     0.19
Max139    1  1     1.000000 0.647801 0.133779 0.486422      000  0  0  0
     0.40     0.19
Max140    1  1     1.000000 0.371434 0.135669 0.680027      000  0  0  0
     0.47     0.19
Max141    1  1     1.000000 0.220282 0.761292 0.369819      000  0  0  0
     0.38     0.19
Max142    1  1     1.000000 0.312673 0.780683 0.228981      000  0  0  0
     0.43     0.19
Max143    1  1     1.000000 0.451995 0.631789 0.497760      000  0  0  0
     0.42     0.19
Max144    1  1     1.000000 0.264302 0.076304 0.209874      000  0  0  0
     0.44     0.19
Max145    1  1     1.000000 0.564750 0.669965 0.376288      000  0  0  0
     0.48     0.19
Max146    1  1     1.000000 0.377447 0.610376 0.048114      000  0  0  0
     0.41     0.19
Max147    1  1     1.000000 0.431785 0.515311 0.581214      000  0  0  0
     0.41     0.19
Max148    1  1     1.000000 0.809148 0.395815 0.750677      000  0  0  0
     0.32     0.19
Max149    1  1     1.000000 0.930351 0.746743 0.738511      000  0  0  0
     0.37     0.19
Max150    1  1     1.000000 0.325084 0.809681 0.729015      000  0  0  0
     0.38     0.18
Max151    1  1     1.000000 0.105652 0.823837 0.654352      000  0  0  0
     0.49     0.18
Max152    1  1     1.000000 0.154502 0.012845 0.013576      000  0  0  0
     0.37     0.18
Max153    1  1     1.000000 0.533885 0.654822 0.172952      000  0  0  0
     0.33     0.18
Max154    1  1     1.000000 0.085162 0.794945 0.212511      000  0  0  0
     0.60     0.18
Max155    1  1     1.000000 0.816975 0.976869 0.133488      000  0  0  0
     0.38     0.18
Max156    1  1     1.000000 0.854429 0.400887 0.072651      000  0  0  0
     0.37     0.18
Max157    1  1     1.000000 0.953693 0.692804 0.211445      000  0  0  0
     0.47     0.18
Max158    1  1     1.000000 0.766676 0.649811 0.462528      000  0  0  0
     0.51     0.18
Max159    1  1     1.000000 0.517161 0.915193 0.219760      000  0  0  0
     0.38     0.18
Max160    1  1     1.000000 0.885242 0.095721 0.288630      000  0  0  0
     0.38     0.18
Max161    1  1     1.000000 0.552110 0.860472 0.391225      000  0  0  0
     0.42     0.18
Max162    1  1     1.000000 0.901430 0.088870 0.564985      000  0  0  0
     0.34     0.18
Max163    1  1     1.000000 0.458797 0.753940 0.179384      000  0  0  0
     0.40     0.18
Max164    1  1     1.000000 0.886063 0.258910 0.673348      000  0  0  0
     0.34     0.18
Max165    1  1     1.000000 0.402265 0.122827 0.005695      000  0  0  0
     0.60     0.18
Max166    1  1     1.000000 0.066765 0.308691 0.105691      000  0  0  0
     0.41     0.18
Max167    1  1     1.000000 0.794861 0.567827 0.015565      000  0  0  0
     0.22     0.18
Max168    1  1     1.000000 0.079251 0.702912 0.208676      000  0  0  0
     0.37     0.18
Max169    1  1     1.000000 0.211812 0.154047 0.154179      000  0  0  0
     0.40     0.18
Max170    1  1     1.000000 0.600984 0.302066 0.494197      000  0  0  0
     0.30     0.18
Max171    1  1     1.000000 0.213516 0.097115 0.049843      000  0  0  0
     0.45     0.18
Max172    1  1     1.000000 0.896627 0.837952 0.645070      000  0  0  0
     0.38     0.18
Max173    1  1     1.000000 0.273655 0.464205 0.136096      000  0  0  0
     0.32     0.18
Max174    1  1     1.000000 0.853444 0.742304 0.470266      000  0  0  0
     0.41     0.18
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Max425    1  1     1.000000 0.862419 0.818001 0.047495      000  0  0  0
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Max426    1  1     1.000000 0.285075 0.519500 0.051383      000  0  0  0
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Max427    1  1     1.000000-0.002423 0.272392 0.389387      000  0  0  0
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Max437    1  1     1.000000 0.533788 0.924658 0.127762      000  0  0  0
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Max438    1  1     1.000000 0.394553 0.274766 0.036134      000  0  0  0
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Max442    1  1     1.000000 0.480786 0.673476 0.012820      000  0  0  0
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Max445    1  1     1.000000 0.766342 0.458091 0.374249      000  0  0  0
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Max446    1  1     1.000000 0.470946 0.902353 0.474335      000  0  0  0
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Max449    1  1     1.000000 0.522396 0.169618 0.177723      000  0  0  0
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Max450    1  1     1.000000 0.976416 0.079487 0.162977      000  0  0  0
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Max452    1  1     1.000000 0.516047 0.309414 0.039303      000  0  0  0
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Max453    1  1     1.000000 0.943581 0.909066 0.496185      000  0  0  0
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Max454    1  1     1.000000 0.869857 0.493222 0.383779      000  0  0  0
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Max455    1  1     1.000000 0.710582 0.255374 0.494819      000  0  0  0
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Max463    1  1     1.000000 0.606204 0.644518 0.310047      000  0  0  0
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Max464    1  1     1.000000 0.543606 0.146938 0.189431      000  0  0  0
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Max465    1  1     1.000000 0.345892 0.940435 0.571379      000  0  0  0
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Max466    1  1     1.000000 0.553109 0.501175 0.092345      000  0  0  0
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Max467    1  1     1.000000 0.852904 0.827643 0.111681      000  0  0  0
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Max468    1  1     1.000000 0.162604 0.414297 0.464168      000  0  0  0
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Max469    1  1     1.000000 0.349015 0.727409 0.385133      000  0  0  0
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Max470    1  1     1.000000 0.618460 0.300263 0.012496      000  0  0  0
     0.19     0.05
Max471    1  1     1.000000 0.962345 0.700873 0.495552      000  0  0  0
     0.24     0.05
Max472    1  1     1.000000 0.641572 0.339234 0.137286      000  0  0  0
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Max473    1  1     1.000000 0.500497 0.587207 0.290846      000  0  0  0
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Max474    1  1     1.000000 0.476626 0.223873 0.672444      000  0  0  0
     0.15     0.05
Max475    1  1     1.000000 0.416358 0.438401 0.399900      000  0  0  0
     0.27     0.05
Max476    1  1     1.000000 0.029853 0.639529 0.461162      000  0  0  0
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Max477    1  1     1.000000 0.381432 0.007894 0.037072      000  0  0  0
     0.13     0.05
Max478    1  1     1.000000 0.992023 0.688810 0.392826      000  0  0  0
     0.17     0.05
Max479    1  1     1.000000 0.388012 0.820784 0.048768      000  0  0  0
     0.15     0.05
Max480    1  1     1.000000 0.284893 0.969829 0.638772      000  0  0  0
     0.14     0.04
Max481    1  1     1.000000 0.114226 0.763772 0.158327      000  0  0  0
     0.19     0.04
Max482    1  1     1.000000 0.432905 0.631448 0.361150      000  0  0  0
     0.18     0.04
Max483    1  1     1.000000 0.151883 0.416450 0.759566      000  0  0  0
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Max484    1  1     1.000000 0.334063 0.226951 0.640662      000  0  0  0
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Max485    1  1     1.000000 0.139435 0.408224 0.752312      000  0  0  0
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Max486    1  1     1.000000 0.994563 0.276744 0.226872      000  0  0  0
     0.14     0.03
Max487    1  1     1.000000 0.982847 0.962711 0.286701      000  0  0  0
     0.15     0.03
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 12.1649 12.5424 14.1138 98.5374 95.0699 109.3603
esdcell 0.0018 0.0019 0.0024 0.0155 0.0138 0.01
spgroup P-1 2 1
lattice P
symmetry x y z
symmetry -x -y -z
unitsnumb 2
atlist C32 H64 Br2 N O8 Ru2
formtab -62
atom C atradius 0.77 color 128073041 donor 0 acceptor 0
atom H atradius 0.46 color 255204204 donor 0 acceptor 0
atom Br atradius 1.14 color 126049002 donor 0 acceptor 0
atom N atradius 0.74 color 176185230 donor 1 acceptor 1
atom O atradius 0.74 color 254003000 donor 1 acceptor 1
atom Ru atradius 1.34 color 207183173 donor 0 acceptor 0
roundmethod 1 autrefkeys 1
end
*******************************************************************************
contour
end contour
dist
  angles 1
  selfirst Ru1a Ru1b Br1b Br1a O1a O2a O3a O4a O1b O2b O3b O4b N1 C1a C1b
  selfirst C2a C2b C3a C3b C4a C4b C5a C5b C6a C6b C7a C7b C8a C8b C1 C2
  selfirst C3 C41 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H2a1 H2a2 H2b1
  selfirst H2b2 H3a1 H3a2 H3b1 H3b2 H4a1 H4a2 H4a3 H4b1 H4b2 H4b3 H6a1 H6a2
  selfirst H6b1 H6b2 H7a1 H7a2 H7b1 H7b2 H8a1 H8a2 H8a3 H8b1 H8b2 H8b3 H1a
  selfirst H1b H2a H2b H41a H41b H41c H5a H5b H6a H6b H7a H7b H8a H8b H8c
  selfirst H9a H9b H10a H10b H11a H11b H12a H12b H12c H13a H13b H14a H14b
  selfirst H15a H15b H16a H16b H16c H3b C42 H3c H3d H42a H42b H42c
  selsecnd Ru1a Ru1b Br1b Br1a O1a O2a O3a O4a O1b O2b O3b O4b N1 C1a C1b
  selsecnd C2a C2b C3a C3b C4a C4b C5a C5b C6a C6b C7a C7b C8a C8b C1 C2
  selsecnd C3 C41 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H2a1 H2a2 H2b1
  selsecnd H2b2 H3a1 H3a2 H3b1 H3b2 H4a1 H4a2 H4a3 H4b1 H4b2 H4b3 H6a1 H6a2
  selsecnd H6b1 H6b2 H7a1 H7a2 H7b1 H7b2 H8a1 H8a2 H8a3 H8b1 H8b2 H8b3 H1a
  selsecnd H1b H2a H2b H41a H41b H41c H5a H5b H6a H6b H7a H7b H8a H8b H8c
  selsecnd H9a H9b H10a H10b H11a H11b H12a H12b H12c H13a H13b H14a H14b
  selsecnd H15a H15b H16a H16b H16c H3b C42 H3c H3d H42a H42b H42c
end dist
fourier
  addbord 0 maptype 6 positive 5 negative 50
end fourier
refine
  fsquare 0 wilsonmod 0
  sinlim 1 unstab 0.03
  restric C41 4 C42
  !restric H3d 12 C3
  restric H3d 12 H3b
  equation : ai[H3d] = ai[C42]
  equation : ai[H42a] = ai[C42]
  equation : ai[H42b] = ai[C42]
  equation : ai[H42c] = ai[C42]
  equation : ai[H41a] = ai[C41]
  equation : ai[H41b] = ai[C41]
  equation : ai[H41c] = ai[C41]
  !equation : ai[H3c] = ai[C41]
  equation : ai[H3b] = ai[C41]
  !distfix 1 0.01 C41 H41a;
  !distfix 1 0.01 C41 H41b;
  !distfix 1 0.01 C41 H41c;
  distfix 1 0.01 C3 H3b;
  distfix 1.1 0.01 C3 H3c;
  distfix 1.1 0.001 C3 H3d;
  !keep hydro tetrahed C42 1 3 C3 0.96 H42a H42b H42c
  !keep ADP riding C42 1.2 H42a H42b H42c
end refine
;


# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.799 Why?  
RESPONSE:
Due to the data collection strategy used. 
During the experiment, it was necessary to exclude regions of reciprocal space 
that are shadowed by the low-temperature device. In addition, strict geometrical
limits were imposed on the data collection to avoid potential collisions between
the goniometer and the low-temperature system. As a consequence, full coverage
of reciprocal space at high \q could not be achieved.Despite these experimental 
constraints, the collected dataset is sufficient for a reliable structure 
determination, and the refinement statistics indicate a stable and chemically 
reasonable model.
;
# end Validation Reply Form
