# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu-ru2
_audit_block_doi                 10.5517/ccdc.csd.cc25gcdf
_database_code_depnum_ccdc_archive 'CCDC 2009804'
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 Cu2 N14 O10 Ru2, F5.14 P, Cl, 2(F6 P)'
_chemical_formula_sum            'C70 H54 Cl Cu2 F17.14 N14 O10 P3 Ru2'
_chemical_formula_weight         2034.53
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.0186(3)
_cell_length_b                   18.7680(2)
_cell_length_c                   34.7051(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.1800(10)
_cell_angle_gamma                90
_cell_volume                     18850.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33210
_cell_measurement_temperature    214.00(12)
_cell_measurement_theta_max      76.1860
_cell_measurement_theta_min      2.5440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8114
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65130
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.327
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      214.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   0.50    1.25    --  -46.62  52.00  68.00   52
  2  ω    -57.00 -32.00   0.50    8.20    -- -102.00  52.00  68.00   50
  3  ω    -56.00 -30.00   0.50    8.20    -- -102.00  61.00  90.00   52
  4  ω    -72.00 -47.00   0.50    1.25    --  -46.62 -52.00 -76.00   50
  5  ω    -73.00 -48.00   0.50    1.25    --  -46.62 -37.00-120.00   50
  6  ω    -22.00  26.00   0.50    1.25    --  -46.62  19.00-120.00   96
  7  ω    -25.00  59.00   0.50    1.25    --   46.62 -52.00 -76.00  168
  8  ω     34.00  61.00   0.50    8.20    --  106.69 -52.00 -76.00   54
  9  ω     35.00  68.00   0.50    8.20    --  106.69 -61.00 -30.00   66
 10  ω     35.00  70.00   0.50    8.20    --  106.69 -61.00  30.00   70
 11  ω     36.00  73.00   0.50    8.20    --  106.69 -61.00  60.00   74
 12  ω     34.00 107.00   0.50    8.20    --  106.69 -94.00  30.00  146
 13  ω     35.00  96.00   0.50    8.20    --  106.69 -77.00-120.00  122
 14  ω     70.00 108.00   0.50    8.20    --  106.69 -94.00-150.00   76
 15  ω     35.00  65.00   0.50    8.20    --  106.69 -94.00-150.00   60
 16  ω     35.00  72.00   0.50    8.20    --  106.69 -61.00-120.00   74
 17  ω     36.00 119.00   0.50    1.25    --   46.62  52.00  68.00  166
 18  ω    111.00 136.00   0.50    8.20    --  106.69  52.00  68.00   50
 19  ω     88.00 170.00   0.50    8.20    --  106.69  77.00 -30.00  164
 20  ω     34.00  59.00   0.50    8.20    --  106.69 -61.00 150.00   50
 21  ω   -118.00 -86.00   0.50    1.25    --  -46.62-125.00   0.00   64
 22  ω   -150.00 -97.00   0.50    8.20    -- -102.00 -52.00 -76.00  106
 23  ω    -69.00 -29.00   0.50    8.20    -- -102.00  61.00-120.00   80
 24  ω    -59.00 -34.00   0.50    8.20    -- -102.00  61.00-180.00   50
 25  ω    -64.00 -39.00   0.50    8.20    -- -102.00 125.00 -90.00   50
 26  ω   -117.00 -80.00   0.50    8.20    -- -102.00 125.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406119000
_diffrn_orient_matrix_UB_12      0.0523462000
_diffrn_orient_matrix_UB_13      0.0072091000
_diffrn_orient_matrix_UB_21      -0.0055376000
_diffrn_orient_matrix_UB_22      -0.0034050000
_diffrn_orient_matrix_UB_23      0.0437713000
_diffrn_orient_matrix_UB_31      0.0339749000
_diffrn_orient_matrix_UB_32      -0.0631244000
_diffrn_orient_matrix_UB_33      0.0036093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16601
_reflns_number_total             19040
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.589
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         19040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1551P)²+115.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F18)=Sof(F17)=Sof(F21)=Sof(F23)=1-FVAR(1)
 Sof(F22)=Sof(F13)=Sof(F24)=Sof(F20)=Sof(F19)=Sof(F03H)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C6(H6), C42(H42), C35(H35), C19(H19), C48(H48), C52(H52),
 C41(H41), C58(H58), C51(H51), C24(H24), C56(H56), C59(H59), C39(H39), C61(H61),
  C47(H47), C40(H40), C36(H36), C13(H13), C29(H29), C10(H10), C7(H7), C45(H45),
 C57(H57), C32(H32), C27(H27), C8(H8), C16(H16), C68(H68), C26(H26), C25(H25),
 C64(H64), C9(H9), C15(H15), C14(H14), C46(H46), C30(H30), C63(H63), C62(H62),
 C31(H31), C65(H65)
3.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25110(2) 0.51318(2) 0.12122(2) 0.04747(15) Uani 1 1 d . . . . .
Ru2 Ru 0.50563(2) 0.26674(3) 0.36548(2) 0.04991(15) Uani 1 1 d . . . . .
Cu2 Cu 0.27679(2) 0.56587(4) 0.37427(2) 0.03454(18) Uani 1 1 d . . . . .
Cu1 Cu 0.22749(2) 0.44770(4) 0.36850(2) 0.03379(18) Uani 1 1 d . . . . .
P1 P 0.25225(7) 0.25661(11) 0.25106(6) 0.0639(4) Uiso 1 1 d . . . . .
Cl1 Cl 0.36420(9) 0.88788(19) 0.50785(7) 0.1038(8) Uani 1 1 d . . . . .
P2 P 0.37475(9) 0.36485(19) 0.49895(7) 0.0956(8) Uani 1 1 d . . . . .
O1 O 0.22132(13) 0.4731(2) 0.31361(10) 0.0405(8) Uani 1 1 d . . . . .
O2 O 0.28114(13) 0.5495(2) 0.31844(10) 0.0414(8) Uani 1 1 d . . . . .
P3 P 0.44220(13) 0.5621(2) 0.31229(12) 0.1148(10) Uani 1 1 d . . . . .
O6 O 0.17504(13) 0.5125(2) 0.37672(12) 0.0437(8) Uani 1 1 d . . . . .
O3 O 0.28851(12) 0.4069(2) 0.36083(10) 0.0398(8) Uani 1 1 d . . . . .
O8 O 0.24013(16) 0.4429(2) 0.42459(10) 0.0461(9) Uani 1 1 d . . . . .
O7 O 0.26392(16) 0.5574(2) 0.42904(10) 0.0468(9) Uani 1 1 d . . . . .
O5 O 0.21616(13) 0.6101(2) 0.36291(11) 0.0419(8) Uani 1 1 d . . . . .
O4 O 0.32906(14) 0.5018(2) 0.38412(12) 0.0456(9) Uani 1 1 d . . . . .
N2 N 0.25114(18) 0.5154(2) 0.17820(13) 0.0430(10) Uani 1 1 d . . . . .
N8 N 0.2510(2) 0.4906(2) 0.56416(14) 0.0515(13) Uani 1 1 d . . . . .
O9 O 0.18571(17) 0.3553(2) 0.36513(15) 0.0606(11) Uani 1 1 d . . . . .
O10 O 0.31558(17) 0.6611(2) 0.38012(15) 0.0590(11) Uani 1 1 d . . . . .
N11 N 0.06047(16) 0.7052(3) 0.36659(16) 0.0498(11) Uani 1 1 d . . . . .
N9 N 0.2617(2) 0.5945(3) 0.61253(13) 0.0524(13) Uani 1 1 d . . . . .
N7 N 0.23988(19) 0.3804(3) 0.60729(13) 0.0473(11) Uani 1 1 d . . . . .
N5 N 0.44926(15) 0.3251(3) 0.36538(15) 0.0456(11) Uani 1 1 d . . . . .
N6 N 0.46327(18) 0.2126(3) 0.32464(16) 0.0512(12) Uani 1 1 d . . . . .
N3 N 0.3209(2) 0.5313(3) 0.13669(14) 0.0519(12) Uani 1 1 d . . . . .
C3 C 0.2106(2) 0.5010(3) 0.23404(15) 0.0449(12) Uani 1 1 d . . . . .
H3 H 0.183652 0.490296 0.245731 0.054 Uiso 1 1 calc R . . . .
N10 N 0.04211(17) 0.8168(3) 0.32368(16) 0.0514(12) Uani 1 1 d . . . . .
N1 N 0.1816(2) 0.4979(3) 0.12812(14) 0.0529(13) Uani 1 1 d . . . . .
C2 C 0.2514(2) 0.5144(3) 0.25631(15) 0.0421(12) Uani 1 1 d . . . . .
C1 C 0.25154(19) 0.5122(3) 0.29986(15) 0.0391(11) Uani 1 1 d . . . . .
C18 C 0.36937(19) 0.3988(3) 0.36922(17) 0.0441(12) Uani 1 1 d . . . . .
N12 N -0.00961(17) 0.6938(3) 0.40746(17) 0.0558(13) Uani 1 1 d . . . . .
C4 C 0.2107(2) 0.5038(3) 0.19456(16) 0.0469(13) Uani 1 1 d . . . . .
C37 C 0.2440(2) 0.4292(3) 0.54376(14) 0.0473(13) Uani 1 1 d . . . . .
N4 N 0.52692(17) 0.3435(3) 0.40525(16) 0.0551(13) Uani 1 1 d . . . . .
C54 C 0.0944(2) 0.7219(3) 0.34256(18) 0.0477(13) Uani 1 1 d . . . . .
C17 C 0.32526(19) 0.4391(3) 0.37196(16) 0.0417(12) Uani 1 1 d . . . . .
F4 F 0.3440(2) 0.3920(5) 0.46154(19) 0.119(2) Uani 1 1 d . . . . .
C20 C 0.4085(2) 0.4200(3) 0.39147(17) 0.0472(12) Uani 1 1 d . . . . .
H20 H 0.407698 0.459619 0.407527 0.057 Uiso 1 1 calc R . . . .
C49 C 0.17944(19) 0.5775(3) 0.36932(16) 0.0422(11) Uani 1 1 d . . . . .
C23 C 0.4196(2) 0.2398(3) 0.31916(19) 0.0490(13) Uani 1 1 d . . . . .
C50 C 0.13669(19) 0.6214(3) 0.36762(17) 0.0442(12) Uani 1 1 d . . . . .
C33 C 0.2523(2) 0.4988(3) 0.44300(15) 0.0437(12) Uani 1 1 d . . . . .
C5 C 0.2913(2) 0.5266(3) 0.19928(15) 0.0436(12) Uani 1 1 d . . . . .
C12 C 0.3308(2) 0.5354(3) 0.17537(17) 0.0509(14) Uani 1 1 d . . . . .
C22 C 0.41119(19) 0.3036(3) 0.34288(18) 0.0472(13) Uani 1 1 d . . . . .
C6 C 0.2918(2) 0.5283(3) 0.23918(16) 0.0447(12) Uani 1 1 d . . . . .
H6 H 0.318865 0.538624 0.254142 0.054 Uiso 1 1 calc R . . . .
F2 F 0.3294(2) 0.3257(4) 0.5123(2) 0.117(2) Uani 1 1 d . . . . .
C53 C 0.0632(2) 0.6487(3) 0.39049(19) 0.0510(14) Uani 1 1 d . . . . .
F3 F 0.3604(3) 0.4369(5) 0.5202(2) 0.133(3) Uani 1 1 d . . . . .
C42 C 0.2361(2) 0.3261(3) 0.63183(17) 0.0518(14) Uani 1 1 d . . . . .
H42 H 0.238881 0.335183 0.658243 0.062 Uiso 1 1 calc R . . . .
C35 C 0.2431(2) 0.4314(3) 0.50397(16) 0.0503(14) Uani 1 1 d . . . . .
H35 H 0.236834 0.390564 0.489376 0.060 Uiso 1 1 calc R . . . .
C21 C 0.4486(2) 0.3815(3) 0.38940(18) 0.0473(13) Uani 1 1 d . . . . .
C44 C 0.2642(3) 0.6133(3) 0.57469(17) 0.0595(17) Uani 1 1 d . . . . .
C19 C 0.3704(2) 0.3405(3) 0.34456(18) 0.0470(12) Uani 1 1 d . . . . .
H19 H 0.344038 0.326705 0.329533 0.056 Uiso 1 1 calc R . . . .
C48 C 0.2637(3) 0.6474(3) 0.63918(18) 0.0544(15) Uani 1 1 d . . . . .
H48 H 0.261477 0.635425 0.664978 0.065 Uiso 1 1 calc R . . . .
C52 C 0.1336(2) 0.6804(3) 0.34330(17) 0.0474(13) Uani 1 1 d . . . . .
H52 H 0.157421 0.691541 0.327863 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2282(3) 0.2574(4) 0.61943(19) 0.0560(15) Uani 1 1 d . . . . .
H41 H 0.225655 0.220854 0.637214 0.067 Uiso 1 1 calc R . . . .
C55 C 0.0836(2) 0.7843(3) 0.31875(19) 0.0498(13) Uani 1 1 d . . . . .
C58 C 0.0573(2) 0.9026(4) 0.2765(2) 0.0602(16) Uani 1 1 d . . . . .
H58 H 0.047775 0.942714 0.262355 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2586(3) 0.5537(3) 0.54712(16) 0.0522(15) Uani 1 1 d . . . . .
C60 C 0.0229(2) 0.6416(4) 0.4134(2) 0.0564(15) Uani 1 1 d . . . . .
C51 C 0.1013(2) 0.6052(3) 0.39075(18) 0.0502(13) Uani 1 1 d . . . . .
H51 H 0.103332 0.564970 0.406437 0.060 Uiso 1 1 calc R . . . .
C43 C 0.2367(2) 0.3666(3) 0.56827(15) 0.0480(13) Uani 1 1 d . . . . .
C34 C 0.2518(2) 0.4958(3) 0.48606(16) 0.0473(13) Uani 1 1 d . . . . .
C11 C 0.1710(2) 0.4939(3) 0.16635(17) 0.0515(14) Uani 1 1 d . . . . .
F5 F 0.4179(2) 0.4052(7) 0.4843(2) 0.171(4) Uani 1 1 d . . . . .
C24 C 0.3865(2) 0.2100(4) 0.2940(2) 0.0558(15) Uani 1 1 d . . . . .
H24 H 0.356776 0.228937 0.291262 0.067 Uiso 1 1 calc R . . . .
C56 C 0.1129(2) 0.8126(4) 0.2926(2) 0.0588(16) Uani 1 1 d . . . . .
H56 H 0.141619 0.792022 0.289863 0.071 Uiso 1 1 calc R . . . .
C59 C 0.0296(2) 0.8747(4) 0.3032(2) 0.0555(15) Uani 1 1 d . . . . .
H59 H 0.001525 0.896628 0.307043 0.067 Uiso 1 1 calc R . . . .
C39 C 0.2281(3) 0.2987(3) 0.55449(17) 0.0570(16) Uani 1 1 d . . . . .
H39 H 0.224902 0.290428 0.528016 0.068 Uiso 1 1 calc R . . . .
C61 C 0.0172(3) 0.5862(5) 0.4394(2) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.039449 0.550780 0.443004 0.088 Uiso 1 1 calc R . . . .
C47 C 0.2689(3) 0.7177(4) 0.6298(2) 0.0629(18) Uani 1 1 d . . . . .
H47 H 0.270216 0.752563 0.648954 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4934(2) 0.3937(4) 0.4116(2) 0.0543(15) Uani 1 1 d . . . . .
C40 C 0.2242(3) 0.2431(4) 0.5800(2) 0.0633(18) Uani 1 1 d . . . . .
H40 H 0.218932 0.196894 0.571053 0.076 Uiso 1 1 calc R . . . .
C36 C 0.2600(3) 0.5568(3) 0.50750(17) 0.0564(16) Uani 1 1 d . . . . .
H36 H 0.266489 0.599571 0.495450 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3762(3) 0.5481(4) 0.1910(2) 0.0628(17) Uani 1 1 d . . . . .
H13 H 0.382516 0.551643 0.217556 0.075 Uiso 1 1 calc R . . . .
C29 C 0.5019(3) 0.4503(5) 0.4360(2) 0.0679(19) Uani 1 1 d . . . . .
H29 H 0.478862 0.483535 0.439691 0.081 Uiso 1 1 calc R . . . .
C10 C 0.1466(3) 0.4910(4) 0.1011(2) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.153434 0.492951 0.075359 0.087 Uiso 1 1 calc R . . . .
C7 C 0.1262(3) 0.4841(4) 0.1758(2) 0.0642(18) Uani 1 1 d . . . . .
H7 H 0.119610 0.481959 0.201627 0.077 Uiso 1 1 calc R . . . .
N14 N 0.3568(3) 0.7487(4) 0.3550(3) 0.085(2) Uani 1 1 d . . . . .
C45 C 0.2693(3) 0.6822(4) 0.5637(2) 0.072(2) Uani 1 1 d . . . . .
H45 H 0.270780 0.693363 0.537663 0.087 Uiso 1 1 calc R . . . .
C57 C 0.0989(3) 0.8719(4) 0.2707(2) 0.0630(17) Uani 1 1 d . . . . .
H57 H 0.117558 0.890214 0.252447 0.076 Uiso 1 1 calc R . . . .
F6 F 0.3891(3) 0.2987(6) 0.4767(4) 0.195(5) Uani 1 1 d . . . . .
C32 C 0.5682(2) 0.3512(5) 0.4250(2) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.590733 0.316815 0.421909 0.084 Uiso 1 1 calc R . . . .
C27 C 0.4734(2) 0.1542(4) 0.3045(2) 0.0615(17) Uani 1 1 d . . . . .
H27 H 0.502682 0.134327 0.308574 0.074 Uiso 1 1 calc R . . . .
C8 C 0.0907(3) 0.4775(5) 0.1467(3) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.060405 0.470764 0.152931 0.094 Uiso 1 1 calc R . . . .
C16 C 0.3549(3) 0.5391(4) 0.1127(2) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.347806 0.536631 0.086156 0.084 Uiso 1 1 calc R . . . .
C68 C 0.3343(3) 0.6863(4) 0.3531(3) 0.0654(18) Uani 1 1 d . . . . .
H68 H 0.333056 0.661077 0.330024 0.078 Uiso 1 1 calc R . . . .
C26 C 0.4421(3) 0.1227(4) 0.2779(3) 0.071(2) Uani 1 1 d . . . . .
H26 H 0.450330 0.083093 0.263785 0.085 Uiso 1 1 calc R . . . .
C25 C 0.3980(3) 0.1513(4) 0.2726(2) 0.0667(18) Uani 1 1 d . . . . .
H25 H 0.376288 0.131008 0.254879 0.080 Uiso 1 1 calc R . . . .
C64 C -0.0470(2) 0.6920(5) 0.4279(2) 0.070(2) Uani 1 1 d . . . . .
H64 H -0.069365 0.727192 0.423832 0.084 Uiso 1 1 calc R . . . .
F1 F 0.4037(3) 0.3482(7) 0.5378(3) 0.179(4) Uani 1 1 d . . . . .
C9 C 0.1011(4) 0.4810(5) 0.1089(3) 0.085(3) Uani 1 1 d . . . . .
H9 H 0.078014 0.476837 0.088959 0.102 Uiso 1 1 calc R . . . .
C15 C 0.4007(3) 0.5507(5) 0.1268(3) 0.082(3) Uani 1 1 d . . . . .
H15 H 0.423791 0.555303 0.109778 0.099 Uiso 1 1 calc R . . . .
C14 C 0.4113(3) 0.5553(5) 0.1663(3) 0.078(2) Uani 1 1 d . . . . .
H14 H 0.441565 0.563097 0.176130 0.093 Uiso 1 1 calc R . . . .
C46 C 0.2723(3) 0.7362(4) 0.5913(2) 0.070(2) Uani 1 1 d . . . . .
H46 H 0.276486 0.783409 0.584236 0.084 Uiso 1 1 calc R . . . .
C30 C 0.5452(3) 0.4571(6) 0.4551(3) 0.082(2) Uani 1 1 d . . . . .
H30 H 0.551759 0.495339 0.471649 0.099 Uiso 1 1 calc R . . . .
C63 C -0.0532(3) 0.6403(5) 0.4545(3) 0.082(3) Uani 1 1 d . . . . .
H63 H -0.078559 0.642040 0.469412 0.099 Uiso 1 1 calc R . . . .
C62 C -0.0214(3) 0.5847(5) 0.4595(3) 0.082(3) Uani 1 1 d . . . . .
H62 H -0.026451 0.547230 0.476176 0.098 Uiso 1 1 calc R . . . .
F8 F 0.4138(4) 0.4944(7) 0.3001(3) 0.198(6) Uani 1 1 d . . . . .
F9 F 0.4705(5) 0.6308(5) 0.3213(3) 0.189(4) Uani 1 1 d . . . . .
N13 N 0.1382(4) 0.2775(6) 0.3326(4) 0.129(4) Uani 1 1 d . . . . .
F22 F 0.2836(6) 0.2291(9) 0.2189(5) 0.137(5) Uiso 0.570(9) 1 d . . P A 1
C31 C 0.5787(3) 0.4070(6) 0.4493(3) 0.090(3) Uani 1 1 d . . . . .
H31 H 0.608001 0.411031 0.461759 0.108 Uiso 1 1 calc R . . . .
F7 F 0.4128(4) 0.5730(6) 0.3478(3) 0.180(4) Uani 1 1 d . . . . .
C65 C 0.1635(3) 0.3393(5) 0.3344(3) 0.089(3) Uani 1 1 d . . . . .
H65 H 0.164009 0.368877 0.312970 0.106 Uiso 1 1 calc R . . . .
F13 F 0.2145(5) 0.2023(8) 0.2481(4) 0.132(5) Uiso 0.570(9) 1 d . . P A 1
F24 F 0.2779(4) 0.1886(6) 0.2746(3) 0.107(4) Uiso 0.570(9) 1 d . . P A 1
F11 F 0.4764(4) 0.5173(7) 0.3392(4) 0.199(5) Uani 1 1 d . . . . .
F12 F 0.4755(5) 0.5440(6) 0.2783(4) 0.211(6) Uani 1 1 d . . . . .
F20 F 0.2905(6) 0.3187(9) 0.2471(5) 0.151(6) Uiso 0.570(9) 1 d . . P A 1
C70 C 0.3587(5) 0.7888(6) 0.3896(4) 0.128(5) Uani 1 1 d . . . . .
H70A H 0.345261 0.761769 0.409358 0.192 Uiso 1 1 calc GR . . . .
H70B H 0.341856 0.832426 0.385227 0.192 Uiso 1 1 calc GR . . . .
H70C H 0.390340 0.799442 0.397538 0.192 Uiso 1 1 calc GR . . . .
F19 F 0.2287(5) 0.3156(8) 0.2264(4) 0.130(5) Uiso 0.570(9) 1 d . . P A 1
F10 F 0.4091(5) 0.6033(13) 0.2831(4) 0.316(11) Uani 1 1 d . . . . .
C69 C 0.3755(5) 0.7783(7) 0.3203(5) 0.137(5) Uani 1 1 d . . . . .
H69A H 0.379551 0.740754 0.302051 0.206 Uiso 1 1 calc GR . . . .
H69B H 0.404759 0.800505 0.327135 0.206 Uiso 1 1 calc GR . . . .
H69C H 0.354408 0.813109 0.308870 0.206 Uiso 1 1 calc GR . . . .
F03H F 0.2782(4) 0.2789(7) 0.2897(4) 0.115(4) Uiso 0.570(9) 1 d . . P A 1
C66 C 0.1113(7) 0.2654(12) 0.2918(6) 0.207(11) Uani 1 1 d . . . . .
H66A H 0.117411 0.304255 0.274980 0.311 Uiso 1 1 calc GR . . . .
H66B H 0.078719 0.262812 0.294917 0.311 Uiso 1 1 calc GR . . . .
H66C H 0.121385 0.221603 0.280848 0.311 Uiso 1 1 calc GR . . . .
C67 C 0.1375(7) 0.2316(8) 0.3683(7) 0.200(10) Uani 1 1 d . . . . .
H67A H 0.153062 0.187484 0.364129 0.300 Uiso 1 1 calc GR . . . .
H67B H 0.106021 0.222086 0.373566 0.300 Uiso 1 1 calc GR . . . .
H67C H 0.152789 0.256092 0.389877 0.300 Uiso 1 1 calc GR . . . .
F18 F 0.2292(7) 0.2808(11) 0.2860(6) 0.135(6) Uiso 0.430(9) 1 d . . P A 2
F17 F 0.2145(5) 0.3169(8) 0.2585(5) 0.104(4) Uiso 0.430(9) 1 d . . P A 2
F21 F 0.2283(7) 0.2395(11) 0.2084(6) 0.142(7) Uiso 0.430(9) 1 d . . P A 2
F23 F 0.2906(6) 0.1989(10) 0.2377(5) 0.109(5) Uiso 0.430(9) 1 d . . P A 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
Ru1 N2 1.978(4) . ?
Ru1 N8 1.981(5) 6_565 ?
Ru1 N9 2.070(5) 6_565 ?
Ru1 N7 2.075(5) 6_565 ?
Ru1 N3 2.086(6) . ?
Ru1 N1 2.069(6) . ?
Ru2 N11 1.965(5) 3_545 ?
Ru2 N5 1.968(4) . ?
Ru2 N6 2.073(6) . ?
Ru2 N10 2.081(5) 3_545 ?
Ru2 N12 2.070(6) 3_545 ?
Ru2 N4 2.058(6) . ?
Cu2 Cu1 2.6389(11) . ?
Cu2 O2 1.975(4) . ?
Cu2 O7 1.970(4) . ?
Cu2 O5 1.959(4) . ?
Cu2 O4 1.947(4) . ?
Cu2 O10 2.115(5) . ?
Cu1 O1 1.959(3) . ?
Cu1 O6 1.986(4) . ?
Cu1 O3 1.965(3) . ?
Cu1 O8 1.956(4) . ?
Cu1 O9 2.114(5) . ?
P1 F22 1.577(17) . ?
P1 F13 1.493(15) . ?
P1 F24 1.661(12) . ?
P1 F20 1.622(17) . ?
P1 F19 1.529(15) . ?
P1 F03H 1.547(13) . ?
P1 F18 1.50(2) . ?
P1 F17 1.609(16) . ?
P1 F21 1.62(2) . ?
P1 F23 1.644(17) . ?
P2 F4 1.604(7) . ?
P2 F2 1.606(7) . ?
P2 F3 1.611(8) . ?
P2 F5 1.580(9) . ?
P2 F6 1.535(9) . ?
P2 F1 1.567(9) . ?
O1 C1 1.263(7) . ?
O2 C1 1.251(7) . ?
P3 F8 1.554(10) . ?
P3 F9 1.550(11) . ?
P3 F7 1.562(10) . ?
P3 F11 1.558(10) . ?
P3 F12 1.615(12) . ?
P3 F10 1.553(15) . ?
O6 C49 1.254(7) . ?
O3 C17 1.261(7) . ?
O8 C33 1.265(7) . ?
O7 C33 1.257(7) . ?
O5 C49 1.263(7) . ?
O4 C17 1.252(7) . ?
N2 C4 1.358(8) . ?
N2 C5 1.347(8) . ?
N8 C37 1.360(7) . ?
N8 C38 1.349(7) . ?
O9 C65 1.241(11) . ?
O10 C68 1.213(10) . ?
N11 C54 1.372(8) . ?
N11 C53 1.344(8) . ?
N9 C44 1.367(7) . ?
N9 C48 1.355(8) . ?
N7 C42 1.338(7) . ?
N7 C43 1.375(7) . ?
N5 C22 1.367(8) . ?
N5 C21 1.348(8) . ?
N6 C23 1.367(8) . ?
N6 C27 1.344(9) . ?
N3 C12 1.354(8) . ?
N3 C16 1.344(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(8) . ?
C3 C4 1.371(8) . ?
N10 C55 1.372(7) . ?
N10 C59 1.335(8) . ?
N1 C11 1.385(8) . ?
N1 C10 1.336(9) . ?
C2 C1 1.511(7) . ?
C2 C6 1.376(8) . ?
C18 C17 1.496(7) . ?
C18 C20 1.384(8) . ?
C18 C19 1.391(8) . ?
N12 C60 1.366(8) . ?
N12 C64 1.339(9) . ?
C4 C11 1.469(9) . ?
C37 C35 1.380(7) . ?
C37 C43 1.473(8) . ?
N4 C28 1.383(8) . ?
N4 C32 1.343(9) . ?
C54 C52 1.377(8) . ?
C54 C55 1.453(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(8) . ?
C49 C50 1.487(7) . ?
C23 C22 1.482(9) . ?
C23 C24 1.371(9) . ?
C50 C52 1.391(8) . ?
C50 C51 1.382(8) . ?
C33 C34 1.497(7) . ?
C5 C12 1.471(8) . ?
C5 C6 1.384(7) . ?
C12 C13 1.408(10) . ?
C22 C19 1.377(8) . ?
C6 H6 0.9300 . ?
C53 C60 1.467(9) . ?
C53 C51 1.374(8) . ?
C42 H42 0.9300 . ?
C42 C41 1.372(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.391(9) . ?
C21 C28 1.481(8) . ?
C44 C38 1.474(8) . ?
C44 C45 1.360(9) . ?
C19 H19 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.370(10) . ?
C52 H52 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.390(10) . ?
C55 C56 1.391(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(10) . ?
C58 C57 1.365(10) . ?
C38 C36 1.380(8) . ?
C60 C61 1.394(10) . ?
C51 H51 0.9300 . ?
C43 C39 1.377(9) . ?
C34 C36 1.377(9) . ?
C11 C7 1.376(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.391(10) . ?
C59 H59 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.360(11) . ?
C47 H47 0.9300 . ?
C47 C46 1.391(10) . ?
C28 C29 1.368(10) . ?
C40 H40 0.9300 . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.384(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(10) . ?
N14 C68 1.340(10) . ?
N14 C70 1.413(15) . ?
N14 C69 1.467(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.394(10) . ?
C57 H57 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.365(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.381(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(14) . ?
C16 H16 0.9300 . ?
C16 C15 1.399(14) . ?
C68 H68 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.386(11) . ?
C25 H25 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.360(12) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.387(13) . ?
C14 H14 0.9300 . ?
C46 H46 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.377(14) . ?
C63 H63 0.9300 . ?
C63 C62 1.396(12) . ?
C62 H62 0.9300 . ?
N13 C65 1.371(13) . ?
N13 C66 1.58(2) . ?
N13 C67 1.51(2) . ?
C31 H31 0.9300 . ?
C65 H65 0.9300 . ?
F24 F03H 1.773(17) . ?
F20 F03H 1.71(2) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
F18 F17 1.22(2) . ?

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
N2 Ru1 N8 179.2(2) . 6_565 ?
N2 Ru1 N9 100.19(18) . 6_565 ?
N2 Ru1 N7 101.61(18) . 6_565 ?
N2 Ru1 N3 79.0(2) . . ?
N2 Ru1 N1 79.4(2) . . ?
N8 Ru1 N9 79.00(19) 6_565 6_565 ?
N8 Ru1 N7 79.20(18) 6_565 6_565 ?
N8 Ru1 N3 101.2(2) 6_565 . ?
N8 Ru1 N1 100.4(2) 6_565 . ?
N9 Ru1 N7 158.20(18) 6_565 6_565 ?
N9 Ru1 N3 92.6(2) 6_565 . ?
N7 Ru1 N3 92.0(2) 6_565 . ?
N1 Ru1 N9 92.2(2) . 6_565 ?
N1 Ru1 N7 91.3(2) . 6_565 ?
N1 Ru1 N3 158.42(19) . . ?
N11 Ru2 N5 177.5(2) 3_545 . ?
N11 Ru2 N6 99.5(2) 3_545 . ?
N11 Ru2 N10 80.0(2) 3_545 3_545 ?
N11 Ru2 N12 79.1(2) 3_545 3_545 ?
N11 Ru2 N4 101.3(2) 3_545 . ?
N5 Ru2 N6 79.6(2) . . ?
N5 Ru2 N10 102.3(2) . 3_545 ?
N5 Ru2 N12 98.6(2) . 3_545 ?
N5 Ru2 N4 79.7(2) . . ?
N6 Ru2 N10 92.9(2) . 3_545 ?
N12 Ru2 N6 90.6(2) 3_545 . ?
N12 Ru2 N10 159.17(19) 3_545 3_545 ?
N4 Ru2 N6 159.3(2) . . ?
N4 Ru2 N10 90.5(2) . 3_545 ?
N4 Ru2 N12 93.4(2) . 3_545 ?
O2 Cu2 Cu1 82.43(12) . . ?
O2 Cu2 O10 98.85(18) . . ?
O7 Cu2 Cu1 82.26(13) . . ?
O7 Cu2 O2 164.63(17) . . ?
O7 Cu2 O10 96.47(19) . . ?
O5 Cu2 Cu1 82.36(12) . . ?
O5 Cu2 O2 89.37(16) . . ?
O5 Cu2 O7 89.88(17) . . ?
O5 Cu2 O10 97.17(18) . . ?
O4 Cu2 Cu1 84.56(13) . . ?
O4 Cu2 O2 88.38(17) . . ?
O4 Cu2 O7 88.88(18) . . ?
O4 Cu2 O5 166.91(18) . . ?
O4 Cu2 O10 95.91(18) . . ?
O10 Cu2 Cu1 178.64(15) . . ?
O1 Cu1 Cu2 83.08(12) . . ?
O1 Cu1 O6 88.49(16) . . ?
O1 Cu1 O3 89.00(16) . . ?
O1 Cu1 O9 97.74(19) . . ?
O6 Cu1 Cu2 83.74(12) . . ?
O6 Cu1 O9 93.91(18) . . ?
O3 Cu1 Cu2 81.31(12) . . ?
O3 Cu1 O6 165.03(17) . . ?
O3 Cu1 O9 101.05(18) . . ?
O8 Cu1 Cu2 84.36(13) . . ?
O8 Cu1 O1 167.34(17) . . ?
O8 Cu1 O6 88.58(17) . . ?
O8 Cu1 O3 90.66(17) . . ?
O8 Cu1 O9 94.7(2) . . ?
O9 Cu1 Cu2 177.50(14) . . ?
F22 P1 F24 80.5(7) . . ?
F22 P1 F20 75.0(8) . . ?
F13 P1 F22 100.7(8) . . ?
F13 P1 F24 79.0(7) . . ?
F13 P1 F20 170.8(8) . . ?
F13 P1 F19 99.2(8) . . ?
F13 P1 F03H 123.6(8) . . ?
F20 P1 F24 107.9(7) . . ?
F19 P1 F22 95.8(9) . . ?
F19 P1 F24 175.4(7) . . ?
F19 P1 F20 73.4(8) . . ?
F19 P1 F03H 117.3(7) . . ?
F03H P1 F22 115.6(8) . . ?
F03H P1 F24 67.0(6) . . ?
F03H P1 F20 65.5(7) . . ?
F18 P1 F17 46.2(9) . . ?
F18 P1 F21 127.8(11) . . ?
F18 P1 F23 141.2(10) . . ?
F17 P1 F21 91.9(10) . . ?
F17 P1 F23 172.6(9) . . ?
F21 P1 F23 82.3(10) . . ?
F4 P2 F2 87.7(4) . . ?
F4 P2 F3 87.6(4) . . ?
F2 P2 F3 90.4(4) . . ?
F5 P2 F4 89.7(5) . . ?
F5 P2 F2 177.4(5) . . ?
F5 P2 F3 89.0(5) . . ?
F6 P2 F4 90.3(6) . . ?
F6 P2 F2 91.9(5) . . ?
F6 P2 F3 176.8(7) . . ?
F6 P2 F5 88.6(6) . . ?
F6 P2 F1 97.1(7) . . ?
F1 P2 F4 172.5(6) . . ?
F1 P2 F2 93.4(5) . . ?
F1 P2 F3 85.0(6) . . ?
F1 P2 F5 89.1(5) . . ?
C1 O1 Cu1 119.5(3) . . ?
C1 O2 Cu2 120.1(3) . . ?
F8 P3 F7 90.8(6) . . ?
F8 P3 F11 91.4(8) . . ?
F8 P3 F12 87.9(6) . . ?
F9 P3 F8 175.9(7) . . ?
F9 P3 F7 92.4(7) . . ?
F9 P3 F11 91.3(7) . . ?
F9 P3 F12 89.2(7) . . ?
F9 P3 F10 90.6(10) . . ?
F7 P3 F12 173.8(8) . . ?
F11 P3 F7 87.7(7) . . ?
F11 P3 F12 86.3(8) . . ?
F10 P3 F8 86.5(9) . . ?
F10 P3 F7 95.8(8) . . ?
F10 P3 F11 176.0(9) . . ?
F10 P3 F12 90.1(9) . . ?
C49 O6 Cu1 118.4(3) . . ?
C17 O3 Cu1 121.5(3) . . ?
C33 O8 Cu1 119.3(3) . . ?
C33 O7 Cu2 121.2(3) . . ?
C49 O5 Cu2 121.0(3) . . ?
C17 O4 Cu2 118.2(3) . . ?
C4 N2 Ru1 118.5(4) . . ?
C5 N2 Ru1 118.9(4) . . ?
C5 N2 C4 122.6(5) . . ?
C37 N8 Ru1 118.6(4) . 6_566 ?
C38 N8 Ru1 118.8(4) . 6_566 ?
C38 N8 C37 122.6(5) . . ?
C65 O9 Cu1 120.4(6) . . ?
C68 O10 Cu2 121.4(5) . . ?
C54 N11 Ru2 118.0(4) . 3_455 ?
C53 N11 Ru2 119.2(4) . 3_455 ?
C53 N11 C54 122.9(5) . . ?
C44 N9 Ru1 114.3(4) . 6_566 ?
C48 N9 Ru1 128.0(4) . 6_566 ?
C48 N9 C44 117.6(5) . . ?
C42 N7 Ru1 127.1(4) . 6_566 ?
C42 N7 C43 118.8(5) . . ?
C43 N7 Ru1 114.1(4) . 6_566 ?
C22 N5 Ru2 118.3(4) . . ?
C21 N5 Ru2 119.0(4) . . ?
C21 N5 C22 122.5(5) . . ?
C23 N6 Ru2 114.2(4) . . ?
C27 N6 Ru2 127.9(5) . . ?
C27 N6 C23 117.9(6) . . ?
C12 N3 Ru1 113.3(4) . . ?
C16 N3 Ru1 126.9(5) . . ?
C16 N3 C12 119.8(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(6) . . ?
C55 N10 Ru2 112.5(4) . 3_455 ?
C59 N10 Ru2 127.3(4) . 3_455 ?
C59 N10 C55 120.2(6) . . ?
C11 N1 Ru1 113.9(4) . . ?
C10 N1 Ru1 129.0(6) . . ?
C10 N1 C11 117.2(7) . . ?
C3 C2 C1 119.4(5) . . ?
C6 C2 C3 120.8(5) . . ?
C6 C2 C1 119.8(5) . . ?
O1 C1 C2 116.3(5) . . ?
O2 C1 O1 126.9(5) . . ?
O2 C1 C2 116.8(5) . . ?
C20 C18 C17 119.4(5) . . ?
C20 C18 C19 121.1(5) . . ?
C19 C18 C17 119.5(5) . . ?
C60 N12 Ru2 113.6(4) . 3_455 ?
C64 N12 Ru2 127.8(5) . 3_455 ?
C64 N12 C60 118.6(6) . . ?
N2 C4 C3 119.2(6) . . ?
N2 C4 C11 113.7(5) . . ?
C3 C4 C11 127.1(6) . . ?
N8 C37 C35 119.1(5) . . ?
N8 C37 C43 113.4(4) . . ?
C35 C37 C43 127.5(5) . . ?
C28 N4 Ru2 113.8(4) . . ?
C32 N4 Ru2 129.0(5) . . ?
C32 N4 C28 117.1(6) . . ?
N11 C54 C52 119.1(5) . . ?
N11 C54 C55 113.4(5) . . ?
C52 C54 C55 127.5(6) . . ?
O3 C17 C18 116.5(5) . . ?
O4 C17 O3 127.2(5) . . ?
O4 C17 C18 116.2(5) . . ?
C18 C20 H20 120.6 . . ?
C21 C20 C18 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
O6 C49 O5 127.4(5) . . ?
O6 C49 C50 116.8(5) . . ?
O5 C49 C50 115.8(5) . . ?
N6 C23 C22 114.4(5) . . ?
N6 C23 C24 122.4(6) . . ?
C24 C23 C22 123.2(5) . . ?
C52 C50 C49 118.9(5) . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 C52 120.6(5) . . ?
O8 C33 C34 116.8(5) . . ?
O7 C33 O8 127.1(5) . . ?
O7 C33 C34 116.1(5) . . ?
N2 C5 C12 112.9(5) . . ?
N2 C5 C6 119.4(5) . . ?
C6 C5 C12 127.6(6) . . ?
N3 C12 C5 115.8(6) . . ?
N3 C12 C13 121.0(6) . . ?
C13 C12 C5 123.2(6) . . ?
N5 C22 C23 113.4(5) . . ?
N5 C22 C19 119.3(5) . . ?
C19 C22 C23 127.3(6) . . ?
C2 C6 C5 118.8(5) . . ?
C2 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N11 C53 C60 113.1(5) . . ?
N11 C53 C51 119.0(6) . . ?
C51 C53 C60 128.0(6) . . ?
N7 C42 H42 118.8 . . ?
N7 C42 C41 122.3(6) . . ?
C41 C42 H42 118.8 . . ?
C37 C35 H35 120.5 . . ?
C37 C35 C34 118.9(5) . . ?
C34 C35 H35 120.5 . . ?
N5 C21 C20 119.7(5) . . ?
N5 C21 C28 113.1(5) . . ?
C20 C21 C28 127.2(6) . . ?
N9 C44 C38 114.6(5) . . ?
C45 C44 N9 122.1(6) . . ?
C45 C44 C38 123.3(6) . . ?
C18 C19 H19 120.7 . . ?
C22 C19 C18 118.6(6) . . ?
C22 C19 H19 120.7 . . ?
N9 C48 H48 118.5 . . ?
N9 C48 C47 123.0(6) . . ?
C47 C48 H48 118.5 . . ?
C54 C52 C50 118.6(5) . . ?
C54 C52 H52 120.7 . . ?
C50 C52 H52 120.7 . . ?
C42 C41 H41 120.3 . . ?
C42 C41 C40 119.4(6) . . ?
C40 C41 H41 120.3 . . ?
N10 C55 C54 116.2(5) . . ?
N10 C55 C56 119.6(6) . . ?
C56 C55 C54 124.2(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(6) . . ?
N8 C38 C44 113.3(5) . . ?
N8 C38 C36 119.5(5) . . ?
C36 C38 C44 127.2(5) . . ?
N12 C60 C53 115.0(6) . . ?
N12 C60 C61 121.2(6) . . ?
C61 C60 C53 123.8(6) . . ?
C50 C51 H51 120.1 . . ?
C53 C51 C50 119.7(6) . . ?
C53 C51 H51 120.1 . . ?
N7 C43 C37 114.6(5) . . ?
N7 C43 C39 120.9(5) . . ?
C39 C43 C37 124.5(5) . . ?
C35 C34 C33 119.6(5) . . ?
C36 C34 C33 119.7(5) . . ?
C36 C34 C35 120.7(5) . . ?
N1 C11 C4 114.4(6) . . ?
C7 C11 N1 121.0(6) . . ?
C7 C11 C4 124.5(6) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(6) . . ?
C25 C24 H24 120.6 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(6) . . ?
C57 C56 H56 120.2 . . ?
N10 C59 C58 121.2(6) . . ?
N10 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C43 C39 H39 120.0 . . ?
C43 C39 C40 119.9(6) . . ?
C40 C39 H39 120.0 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.3(7) . . ?
C62 C61 H61 120.4 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 118.9(6) . . ?
C46 C47 H47 120.5 . . ?
N4 C28 C21 114.3(6) . . ?
C29 C28 N4 122.1(6) . . ?
C29 C28 C21 123.6(6) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 C41 118.7(6) . . ?
C39 C40 H40 120.7 . . ?
C38 C36 H36 120.5 . . ?
C34 C36 C38 119.1(6) . . ?
C34 C36 H36 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 118.9(8) . . ?
C30 C29 H29 120.5 . . ?
N1 C10 H10 117.8 . . ?
N1 C10 C9 124.4(8) . . ?
C9 C10 H10 117.8 . . ?
C11 C7 H7 120.0 . . ?
C11 C7 C8 119.9(8) . . ?
C8 C7 H7 120.0 . . ?
C68 N14 C70 119.7(10) . . ?
C68 N14 C69 119.9(9) . . ?
C70 N14 C69 120.1(10) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C58 C57 C56 118.9(7) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
N4 C32 H32 118.4 . . ?
N4 C32 C31 123.2(8) . . ?
C31 C32 H32 118.4 . . ?
N6 C27 H27 118.7 . . ?
N6 C27 C26 122.7(6) . . ?
C26 C27 H27 118.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(9) . . ?
C9 C8 H8 120.4 . . ?
N3 C16 H16 119.3 . . ?
N3 C16 C15 121.4(7) . . ?
C15 C16 H16 119.3 . . ?
O10 C68 N14 123.2(8) . . ?
O10 C68 H68 118.4 . . ?
N14 C68 H68 118.4 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.5(7) . . ?
C25 C26 H26 120.8 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N12 C64 H64 119.0 . . ?
N12 C64 C63 122.0(7) . . ?
C63 C64 H64 119.0 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 H9 120.9 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.2 . . ?
C13 C14 C15 119.0(9) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C47 C46 C45 118.4(7) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(8) . . ?
C31 C30 H30 120.3 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.8(7) . . ?
C62 C63 H63 120.1 . . ?
C61 C62 C63 118.8(8) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C65 N13 C66 113.1(14) . . ?
C65 N13 C67 118.9(12) . . ?
C67 N13 C66 128.0(13) . . ?
C32 C31 C30 119.2(7) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O9 C65 N13 119.2(12) . . ?
O9 C65 H65 120.4 . . ?
N13 C65 H65 120.4 . . ?
P1 F24 F03H 53.4(5) . . ?
P1 F20 F03H 55.1(7) . . ?
N14 C70 H70A 109.5 . . ?
N14 C70 H70B 109.5 . . ?
N14 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N14 C69 H69A 109.5 . . ?
N14 C69 H69B 109.5 . . ?
N14 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P1 F03H F24 59.6(6) . . ?
P1 F03H F20 59.4(7) . . ?
F20 F03H F24 99.1(9) . . ?
N13 C66 H66A 109.5 . . ?
N13 C66 H66B 109.5 . . ?
N13 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N13 C67 H67A 109.5 . . ?
N13 C67 H67B 109.5 . . ?
N13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F17 F18 P1 71.7(13) . . ?
F18 F17 P1 62.1(12) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.309 0.250 1016 272 ' '
2 0.000 0.691 -0.250 1015 277 ' '
3 0.132 0.641 0.122 16 0 ' '
4 0.132 0.359 0.622 16 0 ' '
5 0.139 0.885 0.369 7 0 ' '
6 0.139 0.115 0.869 7 0 ' '
7 0.500 0.809 0.250 1016 272 ' '
8 0.500 0.191 0.750 1015 277 ' '
9 0.361 0.385 0.131 7 0 ' '
10 0.368 0.141 0.378 16 0 ' '
11 0.361 0.615 0.631 7 0 ' '
12 0.368 0.859 0.878 16 0 ' '
13 0.632 0.141 0.122 16 0 ' '
14 0.632 0.859 0.622 16 0 ' '
15 0.639 0.385 0.369 7 0 ' '
16 0.639 0.615 0.869 7 0 ' '
17 0.861 0.885 0.131 7 0 ' '
18 0.868 0.641 0.378 16 0 ' '
19 0.861 0.115 0.631 7 0 ' '
20 0.868 0.359 0.878 16 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_tb-ru
_database_code_depnum_ccdc_archive 'CCDC 2024244'
loop_
_audit_author_name
_audit_author_address
'Debiao Huo'
;Guangzhou University
China
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Tb-Ru
_chemical_formula_moiety         'C65 H40 N14 O16 Ru2 Tb1.5, C3 H7 N O'
_chemical_formula_sum            'C68 H47 N15 O17.10 Ru2 Tb1.50'
_chemical_formula_weight         1788.32
_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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.0025(7)
_cell_length_b                   8.5547(3)
_cell_length_c                   42.0897(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.273(3)
_cell_angle_gamma                90
_cell_volume                     8908.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11774
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.7660
_cell_measurement_theta_min      2.2320
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3529
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            42061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  87.00   0.75    9.00    --   11.74  77.00 150.00  136
  2  ω    -13.00  70.25   0.75    9.00    --   11.74  37.00  90.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240406000
_diffrn_orient_matrix_UB_12      0.0104576000
_diffrn_orient_matrix_UB_13      -0.0068590000
_diffrn_orient_matrix_UB_21      0.0139842000
_diffrn_orient_matrix_UB_22      0.0211657000
_diffrn_orient_matrix_UB_23      0.0152701000
_diffrn_orient_matrix_UB_31      0.0068768000
_diffrn_orient_matrix_UB_32      -0.0794823000
_diffrn_orient_matrix_UB_33      0.0031925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13679
_reflns_number_total             19232
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         19232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+8.2179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C51(H51), C54(H54), C6(H6), C56(H56), C38(H38), C57(H57), C40(H40),
 C43(H43), C21(H21), C59(H59), C8(H8), C35(H35), C26(H26), C42(H42), C41(H41),
 C27(H27), C9(H9), C48(H48), C58(H58), C32(H32), C68(H68), C64(H64), C19(H19),
 C13(H13), C25(H25), C61(H61), C24(H24), C11(H11), C45(H45), C31(H31), C16(H16),
  C63(H63), C14(H14), C10(H10), C47(H47), C15(H15), C29(H29), C30(H30),
 C62(H62), C46(H46)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.02144(2) 0.67858(3) 0.72900(2) 0.02076(8) Uani 1 1 d . . . . .
Tb2 Tb 0.500000 0.500000 0.500000 0.03956(14) Uani 1 2 d S T P A .
Ru2 Ru 0.30314(2) -0.05017(6) 0.34796(2) 0.03054(13) Uani 1 1 d . . . . .
Ru1 Ru 0.22647(2) 0.46430(6) 0.61525(2) 0.03246(14) Uani 1 1 d . . . . .
O12 O -0.00126(15) 0.9981(4) 0.72570(9) 0.0253(9) Uani 1 1 d . . . . .
O1 O 0.02528(16) 0.4818(4) 0.70846(9) 0.0258(9) Uani 1 1 d . . . . .
O13 O 0.02136(17) 0.8301(5) 0.69012(10) 0.0330(10) Uani 1 1 d . . . . .
O2 O 0.07149(15) 0.2816(4) 0.73327(10) 0.0276(9) Uani 1 1 d . . . . .
O9 O -0.09898(17) 0.8117(5) 0.69760(11) 0.0365(11) Uani 1 1 d . . . . .
N2 N 0.18017(19) 0.4499(5) 0.64968(12) 0.0271(12) Uani 1 1 d . . . . .
O10 O -0.06831(18) 0.6239(5) 0.67076(11) 0.0380(11) Uani 1 1 d . . . . .
N8 N 0.3646(2) 0.0444(6) 0.37579(12) 0.0339(13) Uani 1 1 d . . . . .
N10 N 0.2770(2) 0.1346(5) 0.31750(12) 0.0282(12) Uani 1 1 d . . . . .
N4 N 0.2988(2) 0.5517(6) 0.63818(13) 0.0332(13) Uani 1 1 d . . . . .
N13 N -0.1035(2) 0.7267(7) 0.67239(14) 0.0383(14) Uani 1 1 d . . . . .
N7 N 0.2660(2) 0.0205(6) 0.38609(13) 0.0339(13) Uani 1 1 d . . . . .
N5 N 0.2705(2) 0.4668(6) 0.57990(13) 0.0343(13) Uani 1 1 d . . . . .
C49 C 0.0965(2) -0.3419(7) 0.27024(14) 0.0252(13) Uani 1 1 d . . . . .
C1 C 0.0653(2) 0.3915(7) 0.71325(13) 0.0220(13) Uani 1 1 d . . . . .
C3 C 0.1085(2) 0.5540(7) 0.67423(14) 0.0257(13) Uani 1 1 d . . . . .
H3 H 0.084248 0.634289 0.676431 0.031 Uiso 1 1 calc R . . . .
N9 N 0.3651(2) -0.0928(6) 0.32132(12) 0.0343(13) Uani 1 1 d . . . . .
C50 C 0.1484(2) -0.2708(6) 0.28806(14) 0.0241(13) Uani 1 1 d . . . . .
N12 N 0.3032(2) -0.2689(6) 0.36820(13) 0.0388(14) Uani 1 1 d . . . . .
N11 N 0.23930(19) -0.1425(6) 0.32167(11) 0.0276(12) Uani 1 1 d . . . . .
C51 C 0.1628(2) -0.1179(7) 0.28188(14) 0.0262(13) Uani 1 1 d . . . . .
H51 H 0.141365 -0.058143 0.266559 0.031 Uiso 1 1 calc R . . . .
N3 N 0.1892(2) 0.6800(6) 0.61130(13) 0.0355(13) Uani 1 1 d . . . . .
O11 O -0.1418(2) 0.7471(6) 0.65081(13) 0.0569(15) Uani 1 1 d . . . . .
C55 C 0.2316(2) 0.1020(7) 0.29594(14) 0.0253(13) Uani 1 1 d . . . . .
C2 C 0.1080(2) 0.4152(6) 0.69218(13) 0.0214(12) Uani 1 1 d . . . . .
N1 N 0.2475(2) 0.2446(6) 0.63360(13) 0.0356(13) Uani 1 1 d . . . . .
N6 N 0.1717(2) 0.3773(6) 0.57825(14) 0.0377(14) Uani 1 1 d . . . . .
C65 C 0.0227(2) 0.9640(7) 0.70265(15) 0.0300(14) Uani 1 1 d . . . . .
C54 C 0.1787(2) -0.3568(7) 0.31158(15) 0.0269(14) Uani 1 1 d . . . . .
H54 H 0.168815 -0.458645 0.315895 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1459(3) 0.5677(7) 0.65334(15) 0.0321(15) Uani 1 1 d . . . . .
C7 C 0.1519(3) 0.7026(7) 0.63237(16) 0.0346(16) Uani 1 1 d . . . . .
C6 C 0.1452(2) 0.2968(7) 0.68907(14) 0.0253(13) Uani 1 1 d . . . . .
H6 H 0.145845 0.206254 0.701356 0.030 Uiso 1 1 calc R . . . .
C52 C 0.2093(2) -0.0561(7) 0.29880(14) 0.0257(13) Uani 1 1 d . . . . .
C56 C 0.2094(2) 0.2133(7) 0.27410(15) 0.0301(14) Uani 1 1 d . . . . .
H56 H 0.177794 0.190836 0.260351 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1811(2) 0.3173(7) 0.66720(15) 0.0286(14) Uani 1 1 d . . . . .
C38 C 0.4566(3) 0.1252(8) 0.38393(16) 0.0392(17) Uani 1 1 d . . . . .
H38 H 0.490391 0.130274 0.377197 0.047 Uiso 1 1 calc R . . . .
O17 O 1.0436(3) 0.2343(8) 0.62475(18) 0.090(2) Uani 1 1 d . . . . .
C60 C 0.2593(3) -0.3579(7) 0.35648(15) 0.0341(15) Uani 1 1 d . . . . .
C37 C 0.4141(3) 0.0497(8) 0.36550(16) 0.0357(16) Uani 1 1 d . . . . .
C57 C 0.2337(3) 0.3572(7) 0.27254(16) 0.0348(15) Uani 1 1 d . . . . .
H57 H 0.218789 0.432514 0.257963 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2217(3) 0.2049(6) 0.65938(16) 0.0330(15) Uani 1 1 d . . . . .
C22 C 0.3227(3) 0.5154(7) 0.58604(15) 0.0334(15) Uani 1 1 d . . . . .
C36 C 0.3567(3) 0.0996(8) 0.40476(16) 0.0351(15) Uani 1 1 d . . . . .
C40 C 0.2852(3) 0.1039(8) 0.44118(16) 0.0382(16) Uani 1 1 d . . . . .
H40 H 0.309891 0.139251 0.458333 0.046 Uiso 1 1 calc R . . . .
C43 C 0.2141(3) 0.0017(8) 0.39048(18) 0.0396(17) Uani 1 1 d . . . . .
H43 H 0.189316 -0.031882 0.373191 0.048 Uiso 1 1 calc R . . . .
C39 C 0.3011(3) 0.0749(7) 0.41186(16) 0.0337(15) Uani 1 1 d . . . . .
C53 C 0.2240(2) -0.2895(7) 0.32875(14) 0.0289(14) Uani 1 1 d . . . . .
C23 C 0.3380(3) 0.5701(8) 0.61874(16) 0.0372(16) Uani 1 1 d . . . . .
C21 C 0.3551(3) 0.5016(8) 0.56226(17) 0.0447(18) Uani 1 1 d . . . . .
H21 H 0.390992 0.533907 0.566342 0.054 Uiso 1 1 calc R . . . .
C59 C 0.3010(3) 0.2744(7) 0.31598(16) 0.0359(16) Uani 1 1 d . . . . .
H59 H 0.331828 0.297179 0.330404 0.043 Uiso 1 1 calc R . . . .
C8 C 0.1229(3) 0.8395(7) 0.63283(17) 0.0437(18) Uani 1 1 d . . . . .
H8 H 0.098446 0.851243 0.647342 0.052 Uiso 1 1 calc R . . . .
C34 C 0.4478(3) 0.1946(9) 0.41318(17) 0.0454(18) Uani 1 1 d . . . . .
C35 C 0.3984(3) 0.1793(8) 0.42361(16) 0.0385(16) Uani 1 1 d . . . . .
H35 H 0.392825 0.221961 0.443193 0.046 Uiso 1 1 calc R . . . .
C28 C 0.1922(3) 0.3585(8) 0.54952(18) 0.0427(18) Uani 1 1 d . . . . .
C26 C 0.3614(3) 0.6495(8) 0.68254(18) 0.0480(19) Uani 1 1 d . . . . .
H26 H 0.368752 0.673590 0.704277 0.058 Uiso 1 1 calc R . . . .
C44 C 0.4141(3) -0.0284(8) 0.33486(16) 0.0372(16) Uani 1 1 d . . . . .
C42 C 0.1960(3) 0.0294(9) 0.41897(19) 0.0477(19) Uani 1 1 d . . . . .
H42 H 0.159776 0.014626 0.420990 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2319(3) 0.0795(9) 0.44459(18) 0.0484(19) Uani 1 1 d . . . . .
H41 H 0.220310 0.096931 0.464316 0.058 Uiso 1 1 calc R . . . .
C27 C 0.3116(3) 0.5875(8) 0.66969(18) 0.0453(18) Uani 1 1 d . . . . .
H27 H 0.286043 0.569741 0.683286 0.054 Uiso 1 1 calc R . . . .
C9 C 0.1302(3) 0.9612(8) 0.61146(17) 0.0468(19) Uani 1 1 d . . . . .
H9 H 0.110800 1.054072 0.611343 0.056 Uiso 1 1 calc R . . . .
C48 C 0.3630(3) -0.1701(8) 0.29359(17) 0.0464(19) Uani 1 1 d . . . . .
H48 H 0.330079 -0.210986 0.284112 0.056 Uiso 1 1 calc R . . . .
C58 C 0.2807(3) 0.3869(8) 0.29311(16) 0.0394(17) Uani 1 1 d . . . . .
H58 H 0.298810 0.481055 0.291833 0.047 Uiso 1 1 calc R . . . .
C32 C 0.1196(3) 0.3385(7) 0.57854(19) 0.0429(18) Uani 1 1 d . . . . .
H32 H 0.104900 0.354509 0.597364 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2490(3) 0.4050(8) 0.55112(17) 0.0425(18) Uani 1 1 d . . . . .
C68 C 1.0045(4) 0.2534(10) 0.6379(2) 0.059(2) Uani 1 1 d . . . . .
H68 H 1.002815 0.345476 0.649445 0.070 Uiso 1 1 calc R . . . .
N15 N 0.9660(3) 0.1602(10) 0.63733(19) 0.078(2) Uani 1 1 d . . . . .
C64 C 0.3372(3) -0.3209(9) 0.39422(17) 0.051(2) Uani 1 1 d . . . . .
H64 H 0.368173 -0.263919 0.401580 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2811(3) 0.3896(9) 0.52712(18) 0.0482(19) Uani 1 1 d . . . . .
H19 H 0.266691 0.345478 0.507557 0.058 Uiso 1 1 calc R . . . .
C13 C 0.2340(3) 0.0685(8) 0.67580(19) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.215966 0.041157 0.692842 0.061 Uiso 1 1 calc R . . . .
C25 C 0.3998(3) 0.6751(9) 0.66254(18) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.433030 0.719285 0.670566 0.063 Uiso 1 1 calc R . . . .
C61 C 0.2479(3) -0.4958(8) 0.37112(18) 0.050(2) Uani 1 1 d . . . . .
H61 H 0.218527 -0.556701 0.362572 0.060 Uiso 1 1 calc R . . . .
C18 C 0.3348(3) 0.4394(9) 0.53191(17) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.3883(3) 0.6337(8) 0.63010(18) 0.0428(18) Uani 1 1 d . . . . .
H24 H 0.413852 0.648466 0.616367 0.051 Uiso 1 1 calc R . . . .
C11 C 0.1962(3) 0.7989(8) 0.59165(18) 0.0476(19) Uani 1 1 d . . . . .
H11 H 0.221915 0.788123 0.577889 0.057 Uiso 1 1 calc R . . . .
C45 C 0.4593(3) -0.0482(10) 0.31965(18) 0.055(2) Uani 1 1 d . . . . .
H45 H 0.492239 -0.006723 0.328942 0.066 Uiso 1 1 calc R . . . .
C31 C 0.0866(3) 0.2763(9) 0.5524(2) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.050899 0.249816 0.553649 0.067 Uiso 1 1 calc R . . . .
C16 C 0.2858(3) 0.1475(8) 0.62552(18) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.304034 0.174901 0.608583 0.058 Uiso 1 1 calc R . . . .
C63 C 0.3265(4) -0.4568(10) 0.4099(2) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.349880 -0.489977 0.427838 0.078 Uiso 1 1 calc R . . . .
C14 C 0.2737(3) -0.0286(9) 0.6667(2) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.283056 -0.120264 0.678063 0.087 Uiso 1 1 calc R . . . .
C10 C 0.1672(3) 0.9373(9) 0.59071(19) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.172718 1.014393 0.575953 0.062 Uiso 1 1 calc R . . . .
C47 C 0.4075(4) -0.1913(9) 0.27863(18) 0.059(2) Uani 1 1 d . . . . .
H47 H 0.404692 -0.249424 0.259792 0.070 Uiso 1 1 calc R . . . .
C15 C 0.2987(4) 0.0103(9) 0.6413(2) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.324528 -0.055943 0.634741 0.091 Uiso 1 1 calc R . . . .
C29 C 0.1611(3) 0.2964(9) 0.52323(19) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.175719 0.281939 0.504320 0.065 Uiso 1 1 calc R . . . .
C30 C 0.1079(3) 0.2547(10) 0.5246(2) 0.060(2) Uani 1 1 d . . . . .
H30 H 0.086792 0.212348 0.506658 0.072 Uiso 1 1 calc R . . . .
C62 C 0.2813(4) -0.5424(10) 0.3990(2) 0.065(2) Uani 1 1 d . . . . .
H62 H 0.272894 -0.631068 0.410080 0.078 Uiso 1 1 calc R . . . .
C46 C 0.4563(4) -0.1273(11) 0.2913(2) 0.072(3) Uani 1 1 d . . . . .
H46 H 0.486403 -0.137565 0.280810 0.087 Uiso 1 1 calc R . . . .
C66 C 0.9238(4) 0.1938(14) 0.6548(3) 0.109(4) Uani 1 1 d . . . . .
H66A H 0.892701 0.227641 0.640401 0.163 Uiso 1 1 calc GR . . . .
H66B H 0.934921 0.275159 0.670049 0.163 Uiso 1 1 calc GR . . . .
H66C H 0.914960 0.101630 0.665970 0.163 Uiso 1 1 calc GR . . . .
C67 C 0.9655(5) 0.0042(13) 0.6183(3) 0.104(4) Uani 1 1 d . . . . .
H67A H 0.942379 0.014672 0.598174 0.156 Uiso 1 1 calc GR . . . .
H67B H 0.952260 -0.078321 0.630582 0.156 Uiso 1 1 calc GR . . . .
H67C H 1.001518 -0.020188 0.614564 0.156 Uiso 1 1 calc GR . . . .
C17 C 0.3708(4) 0.4162(11) 0.5067(2) 0.066(3) Uani 1 1 d . . . . .
O4 O 0.3500(2) 0.3646(7) 0.48038(13) 0.0667(17) Uani 1 1 d . . . . .
C33 C 0.4936(3) 0.2831(12) 0.4325(2) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.5363(2) 0.2964(7) 0.42260(14) 0.0678(17) Uani 1 1 d . . . . .
O5 O 0.4766(4) 0.3853(13) 0.4521(2) 0.034(4) Uiso 0.466(19) 1 d . . . A 1
N14 N 0.4551(6) 0.7426(13) 0.4589(3) 0.101(4) Uani 1 1 d . . . . .
O16 O 0.4355(5) 0.8494(11) 0.4404(3) 0.193(6) Uani 1 1 d . . . . .
O3AA O 0.5093(7) 0.7267(18) 0.4617(4) 0.088(8) Uani 0.47(3) 1 d . . . A 2
O0AA O 0.4242(6) 0.673(2) 0.4718(4) 0.073(8) Uani 0.44(3) 1 d . . . A 2
O14 O 0.4768(7) 0.744(2) 0.4879(4) 0.192(12) Uani 0.66(3) 1 d . . . A 1
O15 O 0.4551(6) 0.601(2) 0.4486(3) 0.089(8) Uani 0.50(2) 1 d . . . A 1
O3 O 0.4194(3) 0.4560(11) 0.51453(17) 0.128(4) Uani 1 1 d . . . . .
O26 O 0.4880(4) 0.2992(13) 0.4641(3) 0.054(4) Uiso 0.57(2) 1 d . . . A 2
O8 O 0.06334(15) -0.2462(4) 0.25569(10) 0.0305(10) Uani 1 1 d . . . . .
O7 O 0.09057(16) -0.4871(4) 0.27300(10) 0.0293(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O12 2.456(4) 2_546 ?
Tb1 O12 2.786(4) . ?
Tb1 O1 2.288(4) . ?
Tb1 O13 2.451(4) . ?
Tb1 O2 2.331(4) 2_556 ?
Tb1 O9 2.463(4) . ?
Tb1 O10 2.603(4) . ?
Tb1 N13 2.940(6) . ?
Tb1 C65 2.961(6) . ?
Tb1 O8 2.325(4) 4_566 ?
Tb1 O7 2.374(4) 3_556 ?
Tb2 O5 2.243(9) 3_666 ?
Tb2 O5 2.243(9) . ?
Tb2 O3AA 2.554(15) . ?
Tb2 O3AA 2.554(15) 3_666 ?
Tb2 O14 2.21(2) . ?
Tb2 O14 2.21(2) 3_666 ?
Tb2 O15 2.449(13) . ?
Tb2 O15 2.449(13) 3_666 ?
Tb2 O3 2.220(6) 3_666 ?
Tb2 O3 2.220(6) . ?
Tb2 O26 2.280(9) 3_666 ?
Tb2 O26 2.280(9) . ?
Ru2 N8 1.966(5) . ?
Ru2 N10 2.080(5) . ?
Ru2 N7 2.057(5) . ?
Ru2 N9 2.071(5) . ?
Ru2 N12 2.056(5) . ?
Ru2 N11 1.972(5) . ?
Ru1 N2 1.985(5) . ?
Ru1 N4 2.065(6) . ?
Ru1 N5 1.973(5) . ?
Ru1 N3 2.063(5) . ?
Ru1 N1 2.071(5) . ?
Ru1 N6 2.059(6) . ?
O12 C65 1.247(7) . ?
O1 C1 1.257(7) . ?
O13 C65 1.260(7) . ?
O2 C1 1.257(7) . ?
O9 N13 1.278(7) . ?
N2 C4 1.346(7) . ?
N2 C5 1.352(7) . ?
O10 N13 1.252(7) . ?
N8 C37 1.372(8) . ?
N8 C36 1.348(8) . ?
N10 C55 1.376(7) . ?
N10 C59 1.344(7) . ?
N4 C23 1.373(8) . ?
N4 C27 1.354(9) . ?
N13 O11 1.235(7) . ?
N7 C43 1.348(8) . ?
N7 C39 1.374(8) . ?
N5 C22 1.358(8) . ?
N5 C20 1.359(8) . ?
C49 C50 1.528(8) . ?
C49 O8 1.260(7) . ?
C49 O7 1.259(6) . ?
C1 C2 1.496(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.409(8) . ?
C3 C4 1.377(8) . ?
N9 C44 1.389(8) . ?
N9 C48 1.336(8) . ?
C50 C51 1.392(8) . ?
C50 C54 1.371(8) . ?
N12 C60 1.368(8) . ?
N12 C64 1.361(8) . ?
N11 C52 1.352(7) . ?
N11 C53 1.359(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(8) . ?
N3 C7 1.390(8) . ?
N3 C11 1.338(8) . ?
C55 C52 1.474(8) . ?
C55 C56 1.383(8) . ?
C2 C6 1.394(8) . ?
N1 C12 1.382(8) . ?
N1 C16 1.348(8) . ?
N6 C28 1.389(8) . ?
N6 C32 1.347(8) . ?
C54 H54 0.9300 . ?
C54 C53 1.380(8) . ?
C4 C7 1.474(8) . ?
C7 C8 1.379(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(8) . ?
C5 C12 1.470(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.381(9) . ?
C38 C34 1.412(9) . ?
O17 C68 1.200(9) . ?
C60 C53 1.478(8) . ?
C60 C61 1.379(9) . ?
C37 C44 1.453(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(9) . ?
C12 C13 1.368(9) . ?
C22 C23 1.452(9) . ?
C22 C21 1.382(9) . ?
C36 C39 1.480(8) . ?
C36 C35 1.394(9) . ?
C40 H40 0.9300 . ?
C40 C39 1.372(9) . ?
C40 C41 1.377(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.362(10) . ?
C23 C24 1.389(9) . ?
C21 H21 0.9300 . ?
C21 C18 1.409(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.404(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(9) . ?
C34 C35 1.374(9) . ?
C34 C33 1.509(10) . ?
C35 H35 0.9300 . ?
C28 C20 1.467(9) . ?
C28 C29 1.365(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(10) . ?
C26 C25 1.383(10) . ?
C44 C45 1.387(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.369(10) . ?
C41 H41 0.9300 . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(9) . ?
C48 H48 0.9300 . ?
C48 C47 1.367(10) . ?
C58 H58 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.384(10) . ?
C20 C19 1.384(9) . ?
C68 H68 0.9300 . ?
C68 N15 1.248(10) . ?
N15 C66 1.399(11) . ?
N15 C67 1.555(12) . ?
C64 H64 0.9300 . ?
C64 C63 1.383(11) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.400(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.397(10) . ?
C18 C17 1.499(10) . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.386(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.364(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.365(10) . ?
C63 H63 0.9300 . ?
C63 C62 1.369(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(11) . ?
C10 H10 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.372(11) . ?
C15 H15 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.387(10) . ?
C30 H30 0.9300 . ?
C62 H62 0.9300 . ?
C46 H46 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C17 O4 1.236(9) . ?
C17 O3 1.259(10) . ?
C33 O6 1.208(9) . ?
C33 O5 1.313(12) . ?
C33 O26 1.363(13) . ?
N14 O16 1.252(11) . ?
N14 O3AA 1.35(2) . ?
N14 O0AA 1.170(17) . ?
N14 O14 1.264(17) . ?
N14 O15 1.285(18) . ?

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
O12 Tb1 O12 129.22(7) 2_546 . ?
O12 Tb1 O9 141.59(14) 2_546 . ?
O12 Tb1 O10 129.84(13) 2_546 . ?
O12 Tb1 N13 140.67(14) 2_546 . ?
O12 Tb1 N13 86.13(14) . . ?
O12 Tb1 C65 138.80(15) 2_546 . ?
O12 Tb1 C65 24.82(13) . . ?
O1 Tb1 O12 126.63(13) . . ?
O1 Tb1 O12 75.96(13) . 2_546 ?
O1 Tb1 O13 80.84(14) . . ?
O1 Tb1 O2 152.70(14) . 2_556 ?
O1 Tb1 O9 122.85(15) . . ?
O1 Tb1 O10 72.36(14) . . ?
O1 Tb1 N13 97.53(16) . . ?
O1 Tb1 C65 103.10(15) . . ?
O1 Tb1 O8 83.45(14) . 4_566 ?
O1 Tb1 O7 83.56(14) . 3_556 ?
O13 Tb1 O12 49.34(12) . . ?
O13 Tb1 O12 140.95(13) . 2_546 ?
O13 Tb1 O9 77.46(14) . . ?
O13 Tb1 O10 69.31(14) . . ?
O13 Tb1 N13 72.87(14) . . ?
O13 Tb1 C65 24.69(14) . . ?
O2 Tb1 O12 78.20(13) 2_556 2_546 ?
O2 Tb1 O12 77.41(12) 2_556 . ?
O2 Tb1 O13 125.71(14) 2_556 . ?
O2 Tb1 O9 74.49(15) 2_556 . ?
O2 Tb1 O10 119.76(14) 2_556 . ?
O2 Tb1 N13 96.84(16) 2_556 . ?
O2 Tb1 C65 102.08(15) 2_556 . ?
O2 Tb1 O7 79.95(13) 2_556 3_556 ?
O9 Tb1 O12 69.75(13) . . ?
O9 Tb1 O10 50.55(14) . . ?
O9 Tb1 N13 25.45(15) . . ?
O9 Tb1 C65 74.04(15) . . ?
O10 Tb1 O12 100.92(12) . . ?
O10 Tb1 N13 25.16(14) . . ?
O10 Tb1 C65 86.39(16) . . ?
N13 Tb1 C65 80.52(16) . . ?
O8 Tb1 O12 67.73(12) 4_566 . ?
O8 Tb1 O12 71.85(13) 4_566 2_546 ?
O8 Tb1 O13 74.68(14) 4_566 . ?
O8 Tb1 O2 96.80(14) 4_566 2_556 ?
O8 Tb1 O9 137.48(14) 4_566 . ?
O8 Tb1 O10 139.06(15) 4_566 . ?
O8 Tb1 N13 146.92(14) 4_566 . ?
O8 Tb1 C65 67.20(15) 4_566 . ?
O8 Tb1 O7 142.88(14) 4_566 3_556 ?
O7 Tb1 O12 71.30(13) 3_556 2_546 ?
O7 Tb1 O12 144.21(12) 3_556 . ?
O7 Tb1 O13 136.62(14) 3_556 . ?
O7 Tb1 O9 77.70(14) 3_556 . ?
O7 Tb1 O10 67.41(14) 3_556 . ?
O7 Tb1 N13 69.42(14) 3_556 . ?
O7 Tb1 C65 149.86(16) 3_556 . ?
O5 Tb2 O5 180.0 . 3_666 ?
O5 Tb2 O3AA 101.5(5) . 3_666 ?
O5 Tb2 O3AA 78.5(5) 3_666 3_666 ?
O5 Tb2 O15 131.8(6) . 3_666 ?
O5 Tb2 O15 48.2(5) . . ?
O5 Tb2 O15 131.8(6) 3_666 . ?
O5 Tb2 O15 48.2(5) 3_666 3_666 ?
O5 Tb2 O26 156.7(3) . 3_666 ?
O5 Tb2 O26 23.3(3) 3_666 3_666 ?
O14 Tb2 O5 79.6(5) 3_666 . ?
O14 Tb2 O5 100.4(5) 3_666 3_666 ?
O14 Tb2 O5 79.6(5) . 3_666 ?
O14 Tb2 O5 100.4(5) . . ?
O14 Tb2 O3AA 145.0(6) . 3_666 ?
O14 Tb2 O3AA 35.0(6) 3_666 3_666 ?
O14 Tb2 O14 180.0 . 3_666 ?
O14 Tb2 O15 127.6(6) . 3_666 ?
O14 Tb2 O15 52.4(6) 3_666 3_666 ?
O14 Tb2 O15 127.6(6) 3_666 . ?
O14 Tb2 O15 52.4(6) . . ?
O14 Tb2 O3 90.3(6) . . ?
O14 Tb2 O3 90.3(6) 3_666 3_666 ?
O14 Tb2 O3 89.7(6) . 3_666 ?
O14 Tb2 O3 89.7(6) 3_666 . ?
O14 Tb2 O26 123.7(5) 3_666 3_666 ?
O14 Tb2 O26 56.3(5) . 3_666 ?
O15 Tb2 O3AA 41.0(5) 3_666 3_666 ?
O15 Tb2 O3AA 139.0(5) . 3_666 ?
O15 Tb2 O15 180.0(8) 3_666 . ?
O3 Tb2 O5 92.5(3) 3_666 3_666 ?
O3 Tb2 O5 87.5(3) 3_666 . ?
O3 Tb2 O5 87.5(3) . 3_666 ?
O3 Tb2 O5 92.5(3) . . ?
O3 Tb2 O3AA 118.1(5) . . ?
O3 Tb2 O3AA 61.9(5) . 3_666 ?
O3 Tb2 O3AA 61.9(5) 3_666 . ?
O3 Tb2 O3AA 118.1(5) 3_666 3_666 ?
O3 Tb2 O15 90.9(4) 3_666 . ?
O3 Tb2 O15 89.1(4) 3_666 3_666 ?
O3 Tb2 O15 89.1(4) . . ?
O3 Tb2 O15 90.9(4) . 3_666 ?
O3 Tb2 O3 180.0 3_666 . ?
O3 Tb2 O26 91.0(3) 3_666 3_666 ?
O3 Tb2 O26 89.0(3) 3_666 . ?
O3 Tb2 O26 91.0(3) . . ?
O3 Tb2 O26 89.0(3) . 3_666 ?
O26 Tb2 O3AA 99.7(5) . . ?
O26 Tb2 O3AA 80.3(5) 3_666 . ?
O26 Tb2 O26 180.0 3_666 . ?
N8 Ru2 N10 101.7(2) . . ?
N8 Ru2 N7 79.4(2) . . ?
N8 Ru2 N9 79.3(2) . . ?
N8 Ru2 N12 100.0(2) . . ?
N8 Ru2 N11 177.2(2) . . ?
N7 Ru2 N10 97.0(2) . . ?
N7 Ru2 N9 158.6(2) . . ?
N9 Ru2 N10 89.6(2) . . ?
N12 Ru2 N10 158.2(2) . . ?
N12 Ru2 N7 85.3(2) . . ?
N12 Ru2 N9 96.2(2) . . ?
N11 Ru2 N10 78.6(2) . . ?
N11 Ru2 N7 97.8(2) . . ?
N11 Ru2 N9 103.5(2) . . ?
N11 Ru2 N12 79.6(2) . . ?
N2 Ru1 N4 104.2(2) . . ?
N2 Ru1 N3 79.06(19) . . ?
N2 Ru1 N1 79.33(19) . . ?
N2 Ru1 N6 97.8(2) . . ?
N4 Ru1 N1 89.8(2) . . ?
N5 Ru1 N2 176.5(2) . . ?
N5 Ru1 N4 78.6(2) . . ?
N5 Ru1 N3 102.9(2) . . ?
N5 Ru1 N1 98.7(2) . . ?
N5 Ru1 N6 79.4(2) . . ?
N3 Ru1 N4 93.9(2) . . ?
N3 Ru1 N1 158.3(2) . . ?
N6 Ru1 N4 158.0(2) . . ?
N6 Ru1 N3 91.1(2) . . ?
N6 Ru1 N1 93.4(2) . . ?
Tb1 O12 Tb1 126.97(15) 2_556 . ?
C65 O12 Tb1 131.9(4) . 2_556 ?
C65 O12 Tb1 85.4(3) . . ?
C1 O1 Tb1 146.0(4) . . ?
C65 O13 Tb1 100.9(4) . . ?
C1 O2 Tb1 135.4(3) . 2_546 ?
N13 O9 Tb1 98.7(3) . . ?
C4 N2 Ru1 119.0(4) . . ?
C4 N2 C5 121.8(5) . . ?
C5 N2 Ru1 119.0(4) . . ?
N13 O10 Tb1 92.7(4) . . ?
C37 N8 Ru2 119.3(4) . . ?
C36 N8 Ru2 118.7(4) . . ?
C36 N8 C37 121.9(5) . . ?
C55 N10 Ru2 114.1(4) . . ?
C59 N10 Ru2 127.1(4) . . ?
C59 N10 C55 118.7(5) . . ?
C23 N4 Ru1 114.6(4) . . ?
C27 N4 Ru1 127.4(5) . . ?
C27 N4 C23 118.0(6) . . ?
O9 N13 Tb1 55.9(3) . . ?
O10 N13 Tb1 62.2(3) . . ?
O10 N13 O9 117.8(5) . . ?
O11 N13 Tb1 173.3(5) . . ?
O11 N13 O9 119.7(6) . . ?
O11 N13 O10 122.4(6) . . ?
C43 N7 Ru2 128.6(5) . . ?
C43 N7 C39 116.8(6) . . ?
C39 N7 Ru2 114.0(4) . . ?
C22 N5 Ru1 119.0(4) . . ?
C22 N5 C20 122.2(5) . . ?
C20 N5 Ru1 118.4(4) . . ?
O8 C49 C50 115.7(5) . . ?
O7 C49 C50 116.8(5) . . ?
O7 C49 O8 127.5(5) . . ?
O1 C1 C2 116.1(5) . . ?
O2 C1 O1 125.9(5) . . ?
O2 C1 C2 118.0(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C4 C3 C2 118.3(5) . . ?
C44 N9 Ru2 113.1(4) . . ?
C48 N9 Ru2 128.5(5) . . ?
C48 N9 C44 118.4(6) . . ?
C51 C50 C49 120.4(5) . . ?
C54 C50 C49 118.9(5) . . ?
C54 C50 C51 120.6(5) . . ?
C60 N12 Ru2 113.9(4) . . ?
C64 N12 Ru2 126.4(5) . . ?
C64 N12 C60 119.0(6) . . ?
C52 N11 Ru2 120.1(4) . . ?
C52 N11 C53 121.2(5) . . ?
C53 N11 Ru2 118.5(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.1(5) . . ?
C52 C51 H51 120.5 . . ?
C7 N3 Ru1 114.2(4) . . ?
C11 N3 Ru1 129.2(4) . . ?
C11 N3 C7 116.6(5) . . ?
N10 C55 C52 114.7(5) . . ?
N10 C55 C56 120.9(5) . . ?
C56 C55 C52 124.4(5) . . ?
C3 C2 C1 119.7(5) . . ?
C6 C2 C1 120.0(5) . . ?
C6 C2 C3 120.3(5) . . ?
C12 N1 Ru1 113.2(4) . . ?
C16 N1 Ru1 128.1(5) . . ?
C16 N1 C12 118.4(5) . . ?
C28 N6 Ru1 114.3(4) . . ?
C32 N6 Ru1 128.4(5) . . ?
C32 N6 C28 117.3(6) . . ?
O12 C65 Tb1 69.7(3) . . ?
O12 C65 O13 123.4(6) . . ?
O13 C65 Tb1 54.4(3) . . ?
C50 C54 H54 120.6 . . ?
C50 C54 C53 118.8(6) . . ?
C53 C54 H54 120.6 . . ?
N2 C4 C3 120.7(5) . . ?
N2 C4 C7 113.3(5) . . ?
C3 C4 C7 125.9(6) . . ?
N3 C7 C4 114.2(5) . . ?
C8 C7 N3 122.0(6) . . ?
C8 C7 C4 123.8(6) . . ?
C2 C6 H6 120.8 . . ?
C5 C6 C2 118.4(5) . . ?
C5 C6 H6 120.8 . . ?
N11 C52 C51 119.9(5) . . ?
N11 C52 C55 112.5(5) . . ?
C51 C52 C55 127.6(5) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(6) . . ?
C57 C56 H56 119.7 . . ?
N2 C5 C6 120.4(5) . . ?
N2 C5 C12 112.7(5) . . ?
C6 C5 C12 126.9(6) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C34 118.8(6) . . ?
C34 C38 H38 120.6 . . ?
N12 C60 C53 114.9(5) . . ?
N12 C60 C61 121.4(6) . . ?
C61 C60 C53 123.6(6) . . ?
N8 C37 C38 119.7(6) . . ?
N8 C37 C44 112.3(6) . . ?
C38 C37 C44 128.1(6) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 C56 118.4(6) . . ?
C58 C57 H57 120.8 . . ?
N1 C12 C5 115.5(5) . . ?
C13 C12 N1 120.7(6) . . ?
C13 C12 C5 123.8(6) . . ?
N5 C22 C23 113.3(5) . . ?
N5 C22 C21 119.0(6) . . ?
C21 C22 C23 127.7(6) . . ?
N8 C36 C39 113.3(6) . . ?
N8 C36 C35 119.5(6) . . ?
C35 C36 C39 127.0(6) . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4(6) . . ?
C41 C40 H40 120.8 . . ?
N7 C43 H43 118.4 . . ?
N7 C43 C42 123.2(7) . . ?
C42 C43 H43 118.4 . . ?
N7 C39 C36 113.6(5) . . ?
C40 C39 N7 122.5(6) . . ?
C40 C39 C36 123.9(6) . . ?
N11 C53 C54 120.4(5) . . ?
N11 C53 C60 112.7(5) . . ?
C54 C53 C60 126.9(6) . . ?
N4 C23 C22 114.4(6) . . ?
N4 C23 C24 121.8(6) . . ?
C24 C23 C22 123.7(6) . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C18 121.1(6) . . ?
C18 C21 H21 119.5 . . ?
N10 C59 H59 119.3 . . ?
N10 C59 C58 121.5(6) . . ?
C58 C59 H59 119.3 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C38 C34 C33 118.6(6) . . ?
C35 C34 C38 119.9(6) . . ?
C35 C34 C33 121.5(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
N6 C28 C20 113.9(6) . . ?
C29 C28 N6 120.8(6) . . ?
C29 C28 C20 125.3(7) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(7) . . ?
N9 C44 C37 115.8(6) . . ?
C45 C44 N9 119.4(6) . . ?
C45 C44 C37 124.7(6) . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 119.0(6) . . ?
C41 C42 H42 120.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
N4 C27 C26 122.7(7) . . ?
N4 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.2(6) . . ?
C10 C9 H9 121.4 . . ?
N9 C48 H48 118.8 . . ?
N9 C48 C47 122.4(7) . . ?
C47 C48 H48 118.8 . . ?
C57 C58 C59 119.8(6) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
N6 C32 H32 118.2 . . ?
N6 C32 C31 123.6(7) . . ?
C31 C32 H32 118.2 . . ?
N5 C20 C28 113.7(6) . . ?
N5 C20 C19 119.5(6) . . ?
C19 C20 C28 126.8(7) . . ?
O17 C68 H68 117.2 . . ?
O17 C68 N15 125.5(9) . . ?
N15 C68 H68 117.2 . . ?
C68 N15 C66 119.8(9) . . ?
C68 N15 C67 120.5(8) . . ?
C66 N15 C67 119.7(9) . . ?
N12 C64 H64 119.4 . . ?
N12 C64 C63 121.2(7) . . ?
C63 C64 H64 119.4 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.3(7) . . ?
C24 C25 H25 120.3 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.9(7) . . ?
C62 C61 H61 120.6 . . ?
C21 C18 C17 121.1(6) . . ?
C19 C18 C21 117.4(6) . . ?
C19 C18 C17 121.3(7) . . ?
C23 C24 C25 119.0(7) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N3 C11 H11 118.2 . . ?
N3 C11 C10 123.5(6) . . ?
C10 C11 H11 118.2 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C32 C31 H31 120.9 . . ?
C30 C31 C32 118.2(7) . . ?
C30 C31 H31 120.9 . . ?
N1 C16 H16 118.8 . . ?
N1 C16 C15 122.3(7) . . ?
C15 C16 H16 118.8 . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.8(7) . . ?
C62 C63 H63 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.3(7) . . ?
C46 C47 H47 119.8 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(7) . . ?
C14 C15 H15 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(7) . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(8) . . ?
C63 C62 H62 120.2 . . ?
C45 C46 C47 118.1(8) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O4 C17 C18 117.6(7) . . ?
O4 C17 O3 126.6(7) . . ?
O3 C17 C18 115.7(7) . . ?
O6 C33 C34 120.2(8) . . ?
O6 C33 O5 122.3(8) . . ?
O6 C33 O26 123.1(8) . . ?
O5 C33 C34 112.6(7) . . ?
O26 C33 C34 113.6(7) . . ?
C33 O5 Tb2 142.2(8) . . ?
O16 N14 Tb2 179.2(14) . . ?
O16 N14 O3AA 115.2(16) . . ?
O16 N14 O14 131.9(15) . . ?
O16 N14 O15 119.7(13) . . ?
O3AA N14 Tb2 64.3(8) . . ?
O0AA N14 Tb2 64.6(9) . . ?
O0AA N14 O16 115.9(16) . . ?
O0AA N14 O3AA 128.9(13) . . ?
O14 N14 Tb2 48.6(10) . . ?
O14 N14 O15 108.3(14) . . ?
O15 N14 Tb2 59.8(7) . . ?
N14 O3AA Tb2 87.2(9) . . ?
N14 O0AA Tb2 91.0(9) . . ?
N14 O14 Tb2 106.0(13) . . ?
N14 O15 Tb2 93.3(8) . . ?
C17 O3 Tb2 148.6(6) . . ?
C33 O26 Tb2 134.5(8) . . ?
C49 O8 Tb1 152.5(4) . 4_565 ?
C49 O7 Tb1 140.6(4) . 3_556 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 -0.044 0.007 3240 892 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.872
_exptl_crystal_recrystallization_method 'solvothermal methods'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_liu-jiale-zr-c_sq
_database_code_depnum_ccdc_archive 'CCDC 2178964'
loop_
_audit_author_name
_audit_author_address
'Debiao Huo'
;Guangzhou University
China
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Zr-Ru
_chemical_formula_moiety         'C32 H24 N6 O8 Ru Zr, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H38 N8 O10 Ru Zr'
_chemical_formula_weight         959.05
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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                   12.13920(10)
_cell_length_b                   13.41670(10)
_cell_length_c                   14.45070(10)
_cell_angle_alpha                110.6760(10)
_cell_angle_beta                 90.0700(10)
_cell_angle_gamma                104.8810(10)
_cell_volume                     2117.10(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14629
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.0520
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.725
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  29.00   0.50    0.21    --   45.75 -30.00  15.00   56
  2  ω    -14.00  13.00   0.50    0.21    --   45.75 -99.00  30.00   54
  3  ω     17.00  74.00   0.50    0.21    --   45.75 -99.00  30.00  114
  4  ω     37.00  85.00   0.50    0.85    --  106.06 -94.00 120.00   96
  5  ω     60.00 111.00   0.50    0.85    --  106.06-125.00  90.00  102
  6  ω     41.00  67.00   0.50    0.85    --  106.06 -94.00  30.00   52
  7  ω     47.00  93.00   0.50    0.85    --  106.06 -94.00 -30.00   92
  8  ω     73.00  98.00   0.50    0.85    --  106.06 -94.00-120.00   50
  9  ω     64.00  90.00   0.50    0.85    --  106.06-125.00-150.00   52
 10  ω     39.00  72.00   0.50    0.85    --  106.06 -61.00-150.00   66
 11  ω     34.00  73.00   0.50    0.85    --  106.06 -61.00-180.00   78
 12  ω     41.00  93.00   0.50    0.21    --   45.75-125.00-150.00  104
 13  ω     33.00  59.00   0.50    0.85    --  106.06 -77.00 -30.00   52
 14  ω     40.00  96.00   0.50    0.85    --  106.06 -94.00   0.00  112
 15  ω     35.00 110.00   0.50    0.85    --  106.06-125.00 120.00  150
 16  ω     33.00  72.00   0.50    0.85    --  106.06 -61.00 150.00   78
 17  ω     33.00 121.00   0.50    0.21    --   45.75  30.00 175.00  176
 18  ω     91.00 177.00   0.50    0.85    --  106.06  30.00 175.00  172
 19  ω    136.00 177.00   0.50    0.85    --  106.06  45.00  60.00   82
 20  ω    112.00 178.00   0.50    0.85    --  106.06  30.00 120.00  132
 21  ω     94.00 119.00   0.50    0.85    --  106.06  45.00  60.00   50
 22  ω     92.00 177.00   0.50    0.85    --  106.06  45.00  90.00  170
 23  ω     38.00  91.00   0.50    0.85    --  106.06 -94.00 -60.00  106
 24  ω    -21.00  19.00   0.50    0.21    --   45.75 -37.00-120.00   80
 25  ω   -107.00 -78.00   0.50    0.21    --  -45.75-125.00 -90.00   58
 26  ω   -119.00 -31.00   0.50    0.21    --  -45.75 -30.00  15.00  176
 27  ω    -99.00 -74.00   0.50    0.21    --  -45.75-125.00 150.00   50
 28  ω   -174.00 -89.00   0.50    0.85    -- -102.00 -30.00  15.00  170
 29  ω    -61.00 -35.00   0.50    0.85    -- -102.00  61.00   0.00   52
 30  ω    -60.00 -35.00   0.50    0.85    -- -102.00  61.00  30.00   50
 31  ω    -67.00 -41.00   0.50    0.85    -- -102.00 141.00-102.56   52
 32  ω    -71.00 -29.00   0.50    0.85    -- -102.00 125.00-180.00   84
 33  ω    -87.00 -49.00   0.50    0.85    -- -102.00  77.00-150.00   76
 34  ω   -108.00 -79.00   0.50    0.85    -- -102.00 125.00-180.00   58
 35  ω   -109.00 -58.00   0.50    0.85    -- -102.00 116.00-126.17  102
 36  ω   -123.00 -95.00   0.50    0.85    -- -102.00 141.00-102.56   56
 37  ω   -124.00 -92.00   0.50    0.85    -- -102.00 142.00 109.02   64
 38  ω   -106.00 -32.00   0.50    0.85    -- -102.00 109.00 122.91  148
 39  ω    -55.00 -30.00   0.50    0.85    -- -102.00  61.00 150.00   50
 40  ω    -31.00  29.00   0.50    0.21    --  -45.75  30.00 175.00  120
 41  ω   -174.00 -96.00   0.50    0.85    -- -102.00 -45.00 -90.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0945020000
_diffrn_orient_matrix_UB_12      -0.0993029000
_diffrn_orient_matrix_UB_13      0.0046058000
_diffrn_orient_matrix_UB_21      0.0763045000
_diffrn_orient_matrix_UB_22      -0.0771416000
_diffrn_orient_matrix_UB_23      -0.0453207000
_diffrn_orient_matrix_UB_31      0.0516683000
_diffrn_orient_matrix_UB_32      0.0219566000
_diffrn_orient_matrix_UB_33      0.1050920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7554
_reflns_number_total             8543
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.0622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O8(H8), O5(H5), O7(H7), O6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C25(H25), C8(H8A), C6(H6A), C10(H10), C23(H23), C9(H9), C31(H31),
 C3(H3), C20(H20), C28(H28), C29(H29), C16(H16), C17(H17), C30(H30), C33(H33),
 C15(H15), C19(H19), C18(H18), C36(H36), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.72004(2) 0.73520(2) 0.27564(2) 0.02184(8) Uani 1 1 d . . . . .
Zr1 Zr 0.15201(2) 0.33491(2) 0.37521(2) 0.02605(8) Uani 1 1 d . . . . .
O8 O 0.19248(17) 0.41279(17) 0.27849(14) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.146268 0.406927 0.221462 0.033 Uiso 1 1 d R U . . .
O5 O 0.10469(17) 0.25965(16) 0.47122(14) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.159149 0.280771 0.518913 0.031 Uiso 1 1 d R U . . .
O7 O -0.01103(16) 0.31249(18) 0.33507(15) 0.0244(4) Uani 1 1 d . . . . .
H7 H -0.042279 0.334328 0.287628 0.037 Uiso 1 1 d R U . . .
O6 O 0.1761(2) 0.48145(16) 0.47892(15) 0.0268(4) Uani 1 1 d . . . . .
H6 H 0.126571 0.519678 0.497691 0.040 Uiso 1 1 d R U . . .
O2 O 1.1398(2) 1.18040(19) 0.25988(17) 0.0333(5) Uani 1 1 d . . . . .
O4 O 0.3253(2) 0.3425(2) 0.40012(18) 0.0327(5) Uani 1 1 d . . . . .
N5 N 0.6288(2) 0.6116(2) 0.31194(18) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.4840(2) 0.2954(2) 0.4222(2) 0.0439(6) Uani 1 1 d . . . . .
N6 N 0.8432(2) 0.6583(2) 0.28734(18) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.8193(2) 0.8590(2) 0.24448(18) 0.0245(5) Uani 1 1 d . . . . .
N4 N 0.5582(2) 0.7571(2) 0.2693(2) 0.0273(5) Uani 1 1 d . . . . .
O10 O 0.1397(3) 0.8185(3) 0.15945(19) 0.0470(6) Uani 1 1 d . . . . .
N3 N 0.7638(2) 0.8575(2) 0.41653(18) 0.0232(5) Uani 1 1 d . . . . .
O1 O 1.0982(3) 1.0885(2) 0.09802(19) 0.0521(8) Uani 1 1 d . . . . .
N2 N 0.7128(2) 0.6640(2) 0.12308(19) 0.0317(6) Uani 1 1 d . . . . .
O9 O 0.3282(3) 0.9377(3) 0.7601(2) 0.0572(8) Uani 1 1 d . . . . .
N7 N 0.2931(3) 0.8296(3) 0.5960(2) 0.0389(7) Uani 1 1 d . . . . .
C5 C 0.8749(3) 0.9529(2) 0.3204(2) 0.0237(6) Uani 1 1 d . . . . .
C26 C 0.6826(3) 0.5437(2) 0.3323(2) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.8398(2) 0.9533(2) 0.4181(2) 0.0232(6) Uani 1 1 d . . . . .
C22 C 0.5157(3) 0.6004(3) 0.3196(2) 0.0253(6) Uani 1 1 d . . . . .
C11 C 0.7237(3) 0.8526(3) 0.5018(2) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.670972 0.787994 0.500586 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6208(3) 0.4604(3) 0.3624(2) 0.0280(6) Uani 1 1 d . . . . .
H25 H 0.656819 0.413855 0.377447 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8788(3) 1.0438(3) 0.5067(2) 0.0268(6) Uani 1 1 d . . . . .
H8A H 0.931811 1.107859 0.507064 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9586(3) 1.0345(3) 0.3028(2) 0.0269(6) Uani 1 1 d . . . . .
H6A H 0.998463 1.097852 0.355277 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7584(3) 0.9410(3) 0.5917(2) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.729038 0.935788 0.649761 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4752(3) 0.6824(3) 0.2934(2) 0.0267(6) Uani 1 1 d . . . . .
C27 C 0.8045(3) 0.5680(3) 0.3147(2) 0.0271(6) Uani 1 1 d . . . . .
C23 C 0.4504(3) 0.5178(3) 0.3485(2) 0.0267(6) Uani 1 1 d . . . . .
H23 H 0.372462 0.509621 0.353600 0.032 Uiso 1 1 calc R U . . .
C2 C 0.9819(3) 1.0200(3) 0.2055(2) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.5036(3) 0.4470(3) 0.3699(2) 0.0280(6) Uani 1 1 d . . . . .
C9 C 0.8373(3) 1.0369(3) 0.5939(2) 0.0292(6) Uani 1 1 d . . . . .
H9 H 0.862253 1.096484 0.653674 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8392(3) 0.8440(3) 0.1489(2) 0.0305(7) Uani 1 1 d . . . . .
C31 C 0.9509(3) 0.6811(3) 0.2623(3) 0.0326(7) Uani 1 1 d . . . . .
H31 H 0.977402 0.741565 0.243071 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9189(3) 0.9255(3) 0.1274(2) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.930306 0.917291 0.061773 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3615(3) 0.6841(3) 0.2897(3) 0.0346(7) Uani 1 1 d . . . . .
H20 H 0.305840 0.633060 0.306516 0.042 Uiso 1 1 calc R U . . .
C1 C 1.0794(3) 1.1028(3) 0.1838(2) 0.0328(7) Uani 1 1 d . . . . .
C28 C 0.8749(3) 0.5030(3) 0.3194(2) 0.0324(7) Uani 1 1 d . . . . .
H28 H 0.847813 0.443001 0.339285 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4348(3) 0.3534(3) 0.3998(2) 0.0311(7) Uani 1 1 d . . . . .
C12 C 0.7759(3) 0.7328(3) 0.0788(2) 0.0368(8) Uani 1 1 d . . . . .
C29 C 0.9856(3) 0.5282(3) 0.2944(3) 0.0389(8) Uani 1 1 d . . . . .
H29 H 1.034190 0.485851 0.297722 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6573(4) 0.5596(3) 0.0657(3) 0.0425(9) Uani 1 1 d . . . . .
H16 H 0.615658 0.512554 0.095397 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5279(3) 0.8337(3) 0.2425(3) 0.0403(8) Uani 1 1 d . . . . .
H17 H 0.584203 0.885133 0.226805 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0233(3) 0.6174(3) 0.2643(3) 0.0404(8) Uani 1 1 d . . . . .
H30 H 1.096940 0.634314 0.245467 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2696(4) 0.8580(3) 0.6897(3) 0.0425(8) Uani 1 1 d . . . . .
H33 H 0.203610 0.814469 0.703544 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2197(4) 0.7318(3) 0.5191(3) 0.0455(9) Uani 1 1 d . . . . .
H34A H 0.260507 0.676705 0.494515 0.068 Uiso 1 1 calc R U . . .
H34B H 0.197506 0.751549 0.465608 0.068 Uiso 1 1 calc R U . . .
H34C H 0.152488 0.702610 0.546552 0.068 Uiso 1 1 calc R U . . .
N8 N 0.1308(5) 0.7508(4) -0.0086(3) 0.0712(13) Uani 1 1 d . . . . .
C15 C 0.6602(5) 0.5199(4) -0.0362(3) 0.0631(15) Uani 1 1 d . . . . .
H15 H 0.621939 0.446790 -0.074369 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3947(4) 0.8900(4) 0.5660(3) 0.0481(9) Uani 1 1 d . . . . .
H35A H 0.443132 0.943622 0.623970 0.072 Uiso 1 1 calc R U . . .
H35B H 0.372618 0.927249 0.526220 0.072 Uiso 1 1 calc R U . . .
H35C H 0.435466 0.839279 0.527843 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3317(3) 0.7624(3) 0.2609(3) 0.0457(9) Uani 1 1 d . . . . .
H19 H 0.255741 0.763908 0.257233 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4159(4) 0.8380(4) 0.2378(4) 0.0527(11) Uani 1 1 d . . . . .
H18 H 0.397326 0.891728 0.219036 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1424(4) 0.8302(4) 0.0790(3) 0.0450(9) Uani 1 1 d . . . . .
H36 H 0.153685 0.901830 0.080070 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7791(4) 0.6977(4) -0.0223(3) 0.0572(13) Uani 1 1 d . . . . .
H13 H 0.820136 0.745662 -0.051363 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7201(5) 0.5895(4) -0.0807(3) 0.0721(18) Uani 1 1 d . . . . .
H14 H 0.721075 0.564433 -0.149402 0.087 Uiso 1 1 calc R U . . .
C38 C 0.1357(9) 0.7736(6) -0.1005(4) 0.110(3) Uani 1 1 d . . . . .
H38A H 0.064299 0.734813 -0.141425 0.165 Uiso 1 1 calc R U . . .
H38B H 0.196749 0.749296 -0.135645 0.165 Uiso 1 1 calc R U . . .
H38C H 0.149312 0.851818 -0.084809 0.165 Uiso 1 1 calc R U . . .
C37 C 0.1151(11) 0.6365(5) -0.0191(5) 0.136(4) Uani 1 1 d . . . . .
H37A H 0.133391 0.633338 0.044313 0.204 Uiso 1 1 calc R U . . .
H37B H 0.164688 0.605125 -0.065515 0.204 Uiso 1 1 calc R U . . .
H37C H 0.036876 0.595282 -0.042937 0.204 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 1.981(2) . ?
Ru1 N6 2.060(3) . ?
Ru1 N1 1.979(2) . ?
Ru1 N4 2.066(3) . ?
Ru1 N3 2.076(2) . ?
Ru1 N2 2.062(3) . ?
Zr1 O8 2.0139(18) . ?
Zr1 O5 1.9920(17) . ?
Zr1 O7 1.978(2) . ?
Zr1 O6 1.955(2) . ?
Zr1 O2 2.121(2) 1_445 ?
Zr1 O4 2.104(2) . ?
O8 H8 0.9646 . ?
O5 H5 0.8701 . ?
O7 H7 0.9477 . ?
O6 H6 0.8706 . ?
O2 C1 1.276(4) . ?
O4 C32 1.299(4) . ?
N5 C26 1.356(4) . ?
N5 C22 1.352(4) . ?
O3 C32 1.219(4) . ?
N6 C27 1.375(4) . ?
N6 C31 1.344(4) . ?
N1 C5 1.353(4) . ?
N1 C4 1.354(4) . ?
N4 C21 1.368(4) . ?
N4 C17 1.347(4) . ?
O10 C36 1.226(5) . ?
N3 C7 1.370(4) . ?
N3 C11 1.342(4) . ?
O1 C1 1.217(4) . ?
N2 C12 1.379(4) . ?
N2 C16 1.341(4) . ?
O9 C33 1.235(5) . ?
N7 C33 1.324(5) . ?
N7 C34 1.455(5) . ?
N7 C35 1.450(5) . ?
C5 C7 1.473(4) . ?
C5 C6 1.386(4) . ?
C26 C25 1.384(4) . ?
C26 C27 1.474(4) . ?
C7 C8 1.393(4) . ?
C22 C21 1.472(4) . ?
C22 C23 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.397(5) . ?
C8 H8A 0.9300 . ?
C8 C9 1.382(4) . ?
C6 H6A 0.9300 . ?
C6 C2 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(5) . ?
C21 C20 1.387(5) . ?
C27 C28 1.386(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C2 C3 1.399(5) . ?
C2 C1 1.518(4) . ?
C24 C32 1.519(4) . ?
C9 H9 0.9300 . ?
C4 C3 1.388(5) . ?
C4 C12 1.478(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.380(5) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.382(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(5) . ?
C12 C13 1.372(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N8 C36 1.314(6) . ?
N8 C38 1.463(6) . ?
N8 C37 1.448(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.376(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.376(6) . ?
C18 H18 0.9300 . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N6 79.04(10) . . ?
N5 Ru1 N4 79.01(10) . . ?
N5 Ru1 N3 99.19(10) . . ?
N5 Ru1 N2 102.75(10) . . ?
N6 Ru1 N4 157.77(10) . . ?
N6 Ru1 N3 95.41(10) . . ?
N6 Ru1 N2 88.87(11) . . ?
N1 Ru1 N5 176.49(10) . . ?
N1 Ru1 N6 98.02(10) . . ?
N1 Ru1 N4 104.03(10) . . ?
N1 Ru1 N3 79.09(10) . . ?
N1 Ru1 N2 79.01(10) . . ?
N4 Ru1 N3 91.51(10) . . ?
N2 Ru1 N4 92.56(11) . . ?
N2 Ru1 N3 158.06(10) . . ?
O8 Zr1 O2 90.21(9) . 1_445 ?
O8 Zr1 O4 90.27(8) . . ?
O5 Zr1 O8 177.21(8) . . ?
O5 Zr1 O2 90.78(8) . 1_445 ?
O5 Zr1 O4 92.41(9) . . ?
O7 Zr1 O8 87.76(8) . . ?
O7 Zr1 O5 89.68(8) . . ?
O7 Zr1 O2 87.10(9) . 1_445 ?
O7 Zr1 O4 172.59(9) . . ?
O6 Zr1 O8 87.18(9) . . ?
O6 Zr1 O5 92.00(8) . . ?
O6 Zr1 O7 96.70(9) . . ?
O6 Zr1 O2 175.30(9) . 1_445 ?
O6 Zr1 O4 90.33(10) . . ?
O4 Zr1 O2 85.77(10) . 1_445 ?
Zr1 O8 H8 128.9 . . ?
Zr1 O5 H5 110.6 . . ?
Zr1 O7 H7 128.4 . . ?
Zr1 O6 H6 127.9 . . ?
C1 O2 Zr1 146.2(2) . 1_665 ?
C32 O4 Zr1 168.2(2) . . ?
C26 N5 Ru1 119.0(2) . . ?
C22 N5 Ru1 118.9(2) . . ?
C22 N5 C26 122.0(3) . . ?
C27 N6 Ru1 114.4(2) . . ?
C31 N6 Ru1 126.8(2) . . ?
C31 N6 C27 118.5(3) . . ?
C5 N1 Ru1 118.74(19) . . ?
C5 N1 C4 121.5(3) . . ?
C4 N1 Ru1 119.4(2) . . ?
C21 N4 Ru1 114.2(2) . . ?
C17 N4 Ru1 127.1(2) . . ?
C17 N4 C21 118.7(3) . . ?
C7 N3 Ru1 113.69(19) . . ?
C11 N3 Ru1 127.4(2) . . ?
C11 N3 C7 118.9(3) . . ?
C12 N2 Ru1 114.4(2) . . ?
C16 N2 Ru1 126.8(2) . . ?
C16 N2 C12 118.8(3) . . ?
C33 N7 C34 120.6(3) . . ?
C33 N7 C35 122.2(3) . . ?
C35 N7 C34 117.1(3) . . ?
N1 C5 C7 112.9(2) . . ?
N1 C5 C6 120.6(3) . . ?
C6 C5 C7 126.5(3) . . ?
N5 C26 C25 119.5(3) . . ?
N5 C26 C27 112.7(3) . . ?
C25 C26 C27 127.8(3) . . ?
N3 C7 C5 115.1(3) . . ?
N3 C7 C8 121.3(3) . . ?
C8 C7 C5 123.6(3) . . ?
N5 C22 C21 112.9(3) . . ?
N5 C22 C23 120.4(3) . . ?
C23 C22 C21 126.7(3) . . ?
N3 C11 H11 119.0 . . ?
N3 C11 C10 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C5 C6 C2 118.9(3) . . ?
C2 C6 H6A 120.5 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
N4 C21 C22 115.0(3) . . ?
N4 C21 C20 121.1(3) . . ?
C20 C21 C22 123.9(3) . . ?
N6 C27 C26 114.7(3) . . ?
N6 C27 C28 121.5(3) . . ?
C28 C27 C26 123.7(3) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C6 C2 C3 119.7(3) . . ?
C6 C2 C1 120.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C25 C24 C32 119.3(3) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 C32 120.5(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N1 C4 C3 119.9(3) . . ?
N1 C4 C12 112.5(3) . . ?
C3 C4 C12 127.3(3) . . ?
N6 C31 H31 119.0 . . ?
N6 C31 C30 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
O2 C1 C2 115.6(3) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 119.4(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
O4 C32 C24 115.8(3) . . ?
O3 C32 O4 124.8(3) . . ?
O3 C32 C24 119.4(3) . . ?
N2 C12 C4 114.6(3) . . ?
C13 C12 N2 121.3(3) . . ?
C13 C12 C4 124.1(3) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
N2 C16 H16 119.1 . . ?
N2 C16 C15 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
N4 C17 H17 119.0 . . ?
N4 C17 C18 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O9 C33 N7 125.2(4) . . ?
O9 C33 H33 117.4 . . ?
N7 C33 H33 117.4 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 N8 C38 121.7(5) . . ?
C36 N8 C37 121.8(4) . . ?
C37 N8 C38 116.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
O10 C36 N8 126.0(4) . . ?
O10 C36 H36 117.0 . . ?
N8 C36 H36 117.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N5 C26 C25 176.9(2) . . . . ?
Ru1 N5 C26 C27 -5.3(3) . . . . ?
Ru1 N5 C22 C21 3.2(3) . . . . ?
Ru1 N5 C22 C23 -177.5(2) . . . . ?
Ru1 N6 C27 C26 -1.0(3) . . . . ?
Ru1 N6 C27 C28 175.7(2) . . . . ?
Ru1 N6 C31 C30 -173.7(3) . . . . ?
Ru1 N1 C5 C7 -7.6(3) . . . . ?
Ru1 N1 C5 C6 169.9(2) . . . . ?
Ru1 N1 C4 C3 -172.5(3) . . . . ?
Ru1 N1 C4 C12 2.7(4) . . . . ?
Ru1 N4 C21 C22 0.2(3) . . . . ?
Ru1 N4 C21 C20 -178.1(3) . . . . ?
Ru1 N4 C17 C18 177.7(3) . . . . ?
Ru1 N3 C7 C5 1.0(3) . . . . ?
Ru1 N3 C7 C8 -179.8(2) . . . . ?
Ru1 N3 C11 C10 -179.0(2) . . . . ?
Ru1 N2 C12 C4 1.3(4) . . . . ?
Ru1 N2 C12 C13 -179.5(4) . . . . ?
Ru1 N2 C16 C15 -178.7(4) . . . . ?
Zr1 O2 C1 O1 104.6(5) 1_665 . . . ?
Zr1 O2 C1 C2 -79.3(5) 1_665 . . . ?
Zr1 O4 C32 O3 -145.1(9) . . . . ?
Zr1 O4 C32 C24 35.7(13) . . . . ?
N5 C26 C25 C24 0.8(4) . . . . ?
N5 C26 C27 N6 4.0(4) . . . . ?
N5 C26 C27 C28 -172.7(3) . . . . ?
N5 C22 C21 N4 -2.1(4) . . . . ?
N5 C22 C21 C20 176.1(3) . . . . ?
N5 C22 C23 C24 0.3(5) . . . . ?
N6 C27 C28 C29 -1.2(5) . . . . ?
N6 C31 C30 C29 -1.1(6) . . . . ?
N1 C5 C7 N3 4.0(4) . . . . ?
N1 C5 C7 C8 -175.2(3) . . . . ?
N1 C5 C6 C2 2.1(5) . . . . ?
N1 C4 C3 C2 3.2(5) . . . . ?
N1 C4 C12 N2 -2.5(5) . . . . ?
N1 C4 C12 C13 178.3(4) . . . . ?
N4 C21 C20 C19 0.3(5) . . . . ?
N4 C17 C18 C19 0.0(7) . . . . ?
N3 C7 C8 C9 -1.5(5) . . . . ?
N3 C11 C10 C9 -0.4(5) . . . . ?
N2 C12 C13 C14 -1.9(8) . . . . ?
N2 C16 C15 C14 -1.0(9) . . . . ?
C5 N1 C4 C3 0.6(5) . . . . ?
C5 N1 C4 C12 175.8(3) . . . . ?
C5 C7 C8 C9 177.7(3) . . . . ?
C5 C6 C2 C3 1.6(5) . . . . ?
C5 C6 C2 C1 -175.0(3) . . . . ?
C26 N5 C22 C21 -179.6(3) . . . . ?
C26 N5 C22 C23 -0.2(4) . . . . ?
C26 C25 C24 C23 -0.8(5) . . . . ?
C26 C25 C24 C32 178.1(3) . . . . ?
C26 C27 C28 C29 175.2(3) . . . . ?
C7 N3 C11 C10 -1.1(5) . . . . ?
C7 C5 C6 C2 179.2(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C22 N5 C26 C25 -0.3(4) . . . . ?
C22 N5 C26 C27 177.4(3) . . . . ?
C22 C21 C20 C19 -177.8(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C32 -178.6(3) . . . . ?
C11 N3 C7 C5 -177.2(3) . . . . ?
C11 N3 C7 C8 2.1(4) . . . . ?
C11 C10 C9 C8 0.9(5) . . . . ?
C25 C26 C27 N6 -178.5(3) . . . . ?
C25 C26 C27 C28 4.9(5) . . . . ?
C25 C24 C32 O4 -176.5(3) . . . . ?
C25 C24 C32 O3 4.2(5) . . . . ?
C6 C5 C7 N3 -173.3(3) . . . . ?
C6 C5 C7 C8 7.5(5) . . . . ?
C6 C2 C3 C4 -4.2(5) . . . . ?
C6 C2 C1 O2 3.6(5) . . . . ?
C6 C2 C1 O1 180.0(4) . . . . ?
C21 N4 C17 C18 -0.7(6) . . . . ?
C21 C22 C23 C24 179.6(3) . . . . ?
C21 C20 C19 C18 -0.9(6) . . . . ?
C27 N6 C31 C30 -0.7(5) . . . . ?
C27 C26 C25 C24 -176.5(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C23 C22 C21 N4 178.6(3) . . . . ?
C23 C22 C21 C20 -3.2(5) . . . . ?
C23 C24 C32 O4 2.4(5) . . . . ?
C23 C24 C32 O3 -176.9(3) . . . . ?
C4 N1 C5 C7 179.3(3) . . . . ?
C4 N1 C5 C6 -3.3(5) . . . . ?
C4 C12 C13 C14 177.2(5) . . . . ?
C31 N6 C27 C26 -174.9(3) . . . . ?
C31 N6 C27 C28 1.9(4) . . . . ?
C3 C2 C1 O2 -173.0(3) . . . . ?
C3 C2 C1 O1 3.4(5) . . . . ?
C3 C4 C12 N2 172.2(4) . . . . ?
C3 C4 C12 C13 -6.9(7) . . . . ?
C20 C19 C18 C17 0.8(7) . . . . ?
C1 C2 C3 C4 172.4(3) . . . . ?
C28 C29 C30 C31 1.7(6) . . . . ?
C12 N2 C16 C15 -1.0(7) . . . . ?
C12 C4 C3 C2 -171.3(4) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C16 N2 C12 C4 -176.6(4) . . . . ?
C16 N2 C12 C13 2.5(6) . . . . ?
C16 C15 C14 C13 1.6(10) . . . . ?
C17 N4 C21 C22 178.7(3) . . . . ?
C17 N4 C21 C20 0.5(5) . . . . ?
C34 N7 C33 O9 178.2(4) . . . . ?
C35 N7 C33 O9 1.2(6) . . . . ?
C38 N8 C36 O10 -179.8(6) . . . . ?
C37 N8 C36 O10 -1.3(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 299 82 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.203
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_hf-mof-a_sq
_database_code_depnum_ccdc_archive 'CCDC 2178965'
loop_
_audit_author_name
_audit_author_address
'Debiao Huo'
;Guangzhou University
China
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Hf-Ru
_chemical_formula_moiety         'C32 H24 Hf N6 O8 Ru, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H40 Hf N8 O10 Ru'
_chemical_formula_weight         1048.34
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1240(2)
_cell_length_b                   13.4385(2)
_cell_length_c                   14.4263(2)
_cell_angle_alpha                110.702(2)
_cell_angle_beta                 90.1030(10)
_cell_angle_gamma                104.9950(10)
_cell_volume                     2112.48(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16766
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0370
_cell_measurement_theta_min      3.2690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.813
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -47.00   0.50    0.12    --  -45.62 -33.00-140.00   92
  2  ω    -35.00  29.00   0.50    0.12    --  -45.62  33.00  17.00  128
  3  ω      6.00  33.00   0.50    0.12    --   45.62 -33.00-140.00   54
  4  ω     75.00 100.00   0.50    0.12    --   45.62  33.00  17.00   50
  5  ω   -169.00 -89.00   0.50    0.24    -- -102.00 -33.00-140.00  160
  6  ω     92.00 175.00   0.50    0.24    --  106.06  33.00  17.00  166
  7  ω    -67.00  26.00   0.50    0.12    --  -45.62  77.00-120.00  186
  8  ω    -24.00  30.00   0.50    0.12    --  -45.62  19.00 150.00  108
  9  ω     23.00  92.00   0.50    0.12    --   45.62-125.00  60.00  138
 10  ω     32.00  96.00   0.50    0.12    --   45.62  57.00 -30.00  128
 11  ω    -30.00  26.00   0.50    0.12    --   45.62 -19.00 150.00  112
 12  ω    -73.00 -30.00   0.50    0.24    -- -102.00  77.00 120.00   86
 13  ω    -60.00 -32.00   0.50    0.24    -- -102.00 125.00-150.00   56
 14  ω    -60.00 -35.00   0.50    0.24    -- -102.00  61.00 -60.00   50
 15  ω   -112.00 -79.00   0.50    0.24    -- -102.00 125.00-180.00   66
 16  ω   -106.00 -64.00   0.50    0.24    -- -102.00 125.00-150.00   84
 17  ω    -85.00 -35.00   0.50    0.24    -- -102.00 125.00 150.00  100
 18  ω    -69.00 -44.00   0.50    0.24    -- -102.00  61.00-180.00   50
 19  ω    -68.00 -30.00   0.50    0.24    -- -102.00  77.00-180.00   76
 20  ω    -68.00 -30.00   0.50    0.24    -- -102.00  61.00-120.00   76
 21  ω    -73.00 -29.00   0.50    0.24    -- -102.00 125.00  30.00   88
 22  ω     46.00  71.00   0.50    0.24    --  106.06 -61.00-180.00   50
 23  ω     75.00 112.00   0.50    0.24    --  106.06-125.00 150.00   74
 24  ω     37.00  63.00   0.50    0.24    --  106.06 -61.00 -60.00   52
 25  ω     55.00  96.00   0.50    0.24    --  106.06 -94.00   0.00   82
 26  ω     42.00  95.00   0.50    0.24    --  106.06 -94.00  30.00  106
 27  ω     91.00 172.00   0.50    0.24    --  106.06  15.00 120.00  162
 28  ω     62.00  93.00   0.50    0.24    --  106.06 -94.00 -30.00   62
 29  ω     33.00  58.00   0.50    0.24    --  106.06 -94.00 -30.00   50
 30  ω    100.00 162.00   0.50    0.24    --  106.06  30.00 150.00  124
 31  ω     39.00  66.00   0.50    0.24    --  106.06 -61.00-120.00   54
 32  ω     61.00 103.00   0.50    0.24    --  106.06-125.00-180.00   84
 33  ω     89.00 177.00   0.50    0.24    --  106.06  15.00 -30.00  176
 34  ω     51.00 107.00   0.50    0.24    --  106.06-103.00  99.00  112
 35  ω     72.00 105.00   0.50    0.24    --  106.06 -94.00-120.00   66
 36  ω     35.00  66.00   0.50    0.24    --  106.06-125.00  90.00   62
 37  ω     86.00 111.00   0.50    0.24    --  106.06-125.00  90.00   50
 38  ω     90.00 175.00   0.50    0.24    --  106.06  15.00  90.00  170
 39  ω     47.00  90.00   0.50    0.24    --  106.06 -94.00 -60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0986661000
_diffrn_orient_matrix_UB_12      -0.0826691000
_diffrn_orient_matrix_UB_13      0.0241183000
_diffrn_orient_matrix_UB_21      -0.0880480000
_diffrn_orient_matrix_UB_22      0.0413147000
_diffrn_orient_matrix_UB_23      -0.0426972000
_diffrn_orient_matrix_UB_31      -0.0017997000
_diffrn_orient_matrix_UB_32      -0.0879110000
_diffrn_orient_matrix_UB_33      -0.1037687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7761
_reflns_number_total             8500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+4.8885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O8(H8), O6(H6), O5(H5), O7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6A), C9(H9), C8(H8A), C25(H25), C23(H23), C17(H17), C11(H11),
 C28(H28), C3(H3), C20(H20), C19(H19), C35(H35), C12(H12), C18(H18), C31(H31),
 C29(H29), C38(H38), C30(H30), C15(H15), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C)
;
_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
Hf1 Hf 0.15255(2) 0.33444(2) 0.37442(2) 0.02715(8) Uani 1 1 d . . . . .
Ru1 Ru 0.72014(2) 0.73535(2) 0.27588(2) 0.02336(8) Uani 1 1 d . . . . .
O8 O 0.1914(2) 0.4108(2) 0.27688(19) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.202307 0.481333 0.287721 0.033 Uiso 1 1 d R U . . .
O6 O -0.0100(2) 0.3120(2) 0.3353(2) 0.0244(5) Uani 1 1 d . . . . .
H6 H -0.054550 0.357299 0.361744 0.037 Uiso 1 1 d R U . . .
O5 O 0.1071(2) 0.2601(2) 0.47142(18) 0.0201(5) Uani 1 1 d . . . . .
H5 H 0.069016 0.295754 0.514142 0.030 Uiso 1 1 d R U . . .
O7 O 0.1773(3) 0.4811(2) 0.4776(2) 0.0266(6) Uani 1 1 d . . . . .
H7 H 0.126751 0.525852 0.493965 0.040 Uiso 1 1 d R U . . .
O4 O 0.3252(3) 0.3426(2) 0.3995(2) 0.0334(6) Uani 1 1 d . . . . .
O2 O 1.1397(3) 1.1807(2) 0.2603(2) 0.0334(7) Uani 1 1 d . . . . .
N5 N 0.6286(3) 0.6125(3) 0.3124(2) 0.0232(6) Uani 1 1 d . . . . .
N3 N 0.7636(3) 0.8577(3) 0.4170(2) 0.0237(6) Uani 1 1 d . . . . .
O3 O 0.4834(3) 0.2958(3) 0.4223(3) 0.0438(8) Uani 1 1 d . . . . .
N2 N 0.8196(3) 0.8588(3) 0.2444(2) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.8435(3) 0.6586(3) 0.2883(2) 0.0262(7) Uani 1 1 d . . . . .
N6 N 0.5578(3) 0.7571(3) 0.2690(3) 0.0295(7) Uani 1 1 d . . . . .
O10 O 0.1398(3) 0.8192(3) 0.1590(3) 0.0480(8) Uani 1 1 d . . . . .
O1 O 1.0985(3) 1.0887(3) 0.0983(2) 0.0504(10) Uani 1 1 d . . . . .
O9 O 0.3277(4) 0.9377(3) 0.7598(3) 0.0550(10) Uani 1 1 d . . . . .
N1 N 0.7130(3) 0.6637(3) 0.1228(3) 0.0326(8) Uani 1 1 d . . . . .
N7 N 0.2925(3) 0.8298(3) 0.5959(3) 0.0386(9) Uani 1 1 d . . . . .
C7 C 0.8398(3) 0.9539(3) 0.4187(3) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.6823(3) 0.5443(3) 0.3326(3) 0.0263(8) Uani 1 1 d . . . . .
C27 C 0.4749(4) 0.6823(3) 0.2927(3) 0.0283(8) Uani 1 1 d . . . . .
C5 C 0.8751(3) 0.9531(3) 0.3215(3) 0.0249(8) Uani 1 1 d . . . . .
C10 C 0.8371(4) 1.0377(3) 0.5944(3) 0.0302(8) Uani 1 1 d . . . . .
H10 H 0.862119 1.097077 0.654501 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5155(3) 0.6010(3) 0.3198(3) 0.0252(8) Uani 1 1 d . . . . .
C24 C 0.5032(4) 0.4474(3) 0.3697(3) 0.0280(8) Uani 1 1 d . . . . .
C6 C 0.9585(4) 1.0346(3) 0.3032(3) 0.0271(8) Uani 1 1 d . . . . .
H6A H 0.998116 1.098506 0.355551 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8041(3) 0.5682(3) 0.3152(3) 0.0268(8) Uani 1 1 d . . . . .
C9 C 0.7578(4) 0.9418(3) 0.5916(3) 0.0295(8) Uani 1 1 d . . . . .
H9 H 0.727477 0.936893 0.649522 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7237(3) 0.8532(3) 0.5022(3) 0.0267(8) Uani 1 1 d . . . . .
H8A H 0.671351 0.788434 0.501209 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4502(3) 0.5183(3) 0.3490(3) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.372322 0.510334 0.354709 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6198(4) 0.4607(3) 0.3626(3) 0.0278(8) Uani 1 1 d . . . . .
H23 H 0.655702 0.414169 0.377819 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8401(4) 0.8438(3) 0.1494(3) 0.0304(9) Uani 1 1 d . . . . .
C17 C 0.9510(4) 0.6809(4) 0.2635(3) 0.0335(9) Uani 1 1 d . . . . .
H17 H 0.978046 0.741410 0.244449 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9821(4) 1.0198(3) 0.2057(3) 0.0294(8) Uani 1 1 d . . . . .
C11 C 0.8789(3) 1.0444(3) 0.5072(3) 0.0269(8) Uani 1 1 d . . . . .
H11 H 0.932208 1.108306 0.507669 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3614(4) 0.6844(3) 0.2892(4) 0.0336(9) Uani 1 1 d . . . . .
H28 H 0.305423 0.633382 0.305890 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9193(4) 0.9253(3) 0.1272(3) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.930362 0.917113 0.061410 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8739(4) 0.5040(4) 0.3206(3) 0.0335(9) Uani 1 1 d . . . . .
H20 H 0.846245 0.444371 0.340836 0.040 Uiso 1 1 calc R U . . .
C1 C 1.0798(4) 1.1033(4) 0.1839(3) 0.0329(9) Uani 1 1 d . . . . .
C32 C 0.4333(4) 0.3539(3) 0.3996(3) 0.0309(9) Uani 1 1 d . . . . .
C19 C 0.9854(4) 0.5283(4) 0.2959(4) 0.0408(11) Uani 1 1 d . . . . .
H19 H 1.033826 0.486048 0.299797 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2696(5) 0.8590(4) 0.6906(4) 0.0412(11) Uani 1 1 d . . . . .
H35 H 0.203821 0.815480 0.704943 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6573(5) 0.5594(4) 0.0655(3) 0.0457(13) Uani 1 1 d . . . . .
H12 H 0.615400 0.512762 0.095444 0.055 Uiso 1 1 calc R U . . .
N8 N 0.1299(6) 0.7508(5) -0.0089(4) 0.0711(17) Uani 1 1 d . . . . .
C18 C 1.0232(4) 0.6170(4) 0.2652(4) 0.0412(11) Uani 1 1 d . . . . .
H18 H 1.096791 0.633400 0.245834 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7757(4) 0.7325(4) 0.0791(3) 0.0396(11) Uani 1 1 d . . . . .
C31 C 0.5281(4) 0.8331(4) 0.2422(4) 0.0426(11) Uani 1 1 d . . . . .
H31 H 0.584894 0.884453 0.226549 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3320(4) 0.7624(4) 0.2607(5) 0.0473(13) Uani 1 1 d . . . . .
H29 H 0.255933 0.764077 0.257431 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1418(5) 0.8290(5) 0.0781(4) 0.0458(12) Uani 1 1 d . . . . .
H38 H 0.152925 0.900364 0.078742 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4159(5) 0.8378(4) 0.2369(5) 0.0534(14) Uani 1 1 d . . . . .
H30 H 0.397364 0.891174 0.217707 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3951(5) 0.8898(4) 0.5662(4) 0.0464(12) Uani 1 1 d . . . . .
H33A H 0.374247 0.931029 0.529908 0.070 Uiso 1 1 calc R U . . .
H33B H 0.433020 0.838348 0.524665 0.070 Uiso 1 1 calc R U . . .
H33C H 0.445918 0.939840 0.624450 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2196(5) 0.7314(4) 0.5185(4) 0.0453(12) Uani 1 1 d . . . . .
H34A H 0.261107 0.676940 0.494310 0.068 Uiso 1 1 calc R U . . .
H34B H 0.197507 0.750774 0.464624 0.068 Uiso 1 1 calc R U . . .
H34C H 0.152232 0.701771 0.545572 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7797(5) 0.6970(4) -0.0227(4) 0.0581(17) Uani 1 1 d . . . . .
H15 H 0.820788 0.744905 -0.051828 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6602(6) 0.5190(5) -0.0362(4) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.621483 0.445954 -0.074271 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7214(7) 0.5885(5) -0.0809(4) 0.077(3) Uani 1 1 d . . . . .
H14 H 0.723489 0.562775 -0.149551 0.092 Uiso 1 1 calc R U . . .
C37 C 0.1329(11) 0.7717(8) -0.1018(5) 0.113(4) Uani 1 1 d . . . . .
H37A H 0.142454 0.849047 -0.087165 0.169 Uiso 1 1 calc R U . . .
H37B H 0.062352 0.729248 -0.143364 0.169 Uiso 1 1 calc R U . . .
H37C H 0.196019 0.750492 -0.135758 0.169 Uiso 1 1 calc R U . . .
C36 C 0.1124(14) 0.6360(7) -0.0180(6) 0.142(6) Uani 1 1 d . . . . .
H36A H 0.169419 0.606863 -0.055944 0.213 Uiso 1 1 calc R U . . .
H36B H 0.037359 0.592933 -0.051197 0.213 Uiso 1 1 calc R U . . .
H36C H 0.118764 0.632785 0.047136 0.213 Uiso 1 1 calc R U . . .


_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
Hf1 O8 2.007(2) . ?
Hf1 O6 1.966(3) . ?
Hf1 O5 1.992(2) . ?
Hf1 O7 1.952(2) . ?
Hf1 O4 2.092(3) . ?
Hf1 O2 2.105(3) 1_445 ?
Ru1 N5 1.976(3) . ?
Ru1 N3 2.075(3) . ?
Ru1 N2 1.978(3) . ?
Ru1 N4 2.064(3) . ?
Ru1 N6 2.071(4) . ?
Ru1 N1 2.065(3) . ?
O8 H8 0.8782 . ?
O6 H6 0.9019 . ?
O5 H5 0.8543 . ?
O7 H7 0.9399 . ?
O4 C32 1.279(5) . ?
O2 C1 1.272(5) . ?
N5 C22 1.359(5) . ?
N5 C26 1.348(5) . ?
N3 C7 1.373(5) . ?
N3 C8 1.337(5) . ?
O3 C32 1.230(6) . ?
N2 C5 1.362(5) . ?
N2 C4 1.347(5) . ?
N4 C21 1.375(5) . ?
N4 C17 1.339(5) . ?
N6 C27 1.365(5) . ?
N6 C31 1.338(6) . ?
O10 C38 1.220(6) . ?
O1 C1 1.212(5) . ?
O9 C35 1.215(6) . ?
N1 C12 1.339(6) . ?
N1 C16 1.371(5) . ?
N7 C35 1.333(6) . ?
N7 C33 1.452(6) . ?
N7 C34 1.457(6) . ?
C7 C5 1.465(5) . ?
C7 C11 1.391(6) . ?
C22 C21 1.470(6) . ?
C22 C23 1.389(5) . ?
C27 C26 1.472(6) . ?
C27 C28 1.384(6) . ?
C5 C6 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(6) . ?
C10 C11 1.381(6) . ?
C26 C25 1.385(5) . ?
C24 C25 1.386(6) . ?
C24 C23 1.388(6) . ?
C24 C32 1.521(5) . ?
C6 H6A 0.9300 . ?
C6 C2 1.390(6) . ?
C21 C20 1.375(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(6) . ?
C8 H8A 0.9300 . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C4 C3 1.388(6) . ?
C4 C16 1.482(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(7) . ?
C2 C3 1.399(6) . ?
C2 C1 1.524(5) . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.376(7) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.385(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(7) . ?
C35 H35 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(7) . ?
N8 C38 1.300(7) . ?
N8 C37 1.461(8) . ?
N8 C36 1.459(9) . ?
C18 H18 0.9300 . ?
C16 C15 1.379(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(7) . ?
C38 H38 0.9300 . ?
C30 H30 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(8) . ?
C14 H14 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O8 Hf1 O4 90.69(11) . . ?
O8 Hf1 O2 90.16(11) . 1_445 ?
O6 Hf1 O8 87.58(11) . . ?
O6 Hf1 O5 90.04(11) . . ?
O6 Hf1 O4 172.97(12) . . ?
O6 Hf1 O2 87.24(12) . 1_445 ?
O5 Hf1 O8 177.43(10) . . ?
O5 Hf1 O4 91.79(11) . . ?
O5 Hf1 O2 90.68(11) . 1_445 ?
O7 Hf1 O8 87.21(11) . . ?
O7 Hf1 O6 96.57(12) . . ?
O7 Hf1 O5 92.12(11) . . ?
O7 Hf1 O4 90.14(12) . . ?
O7 Hf1 O2 175.26(11) . 1_445 ?
O4 Hf1 O2 85.96(12) . 1_445 ?
N5 Ru1 N3 99.03(12) . . ?
N5 Ru1 N2 176.62(13) . . ?
N5 Ru1 N4 79.06(13) . . ?
N5 Ru1 N6 78.99(14) . . ?
N5 Ru1 N1 102.82(13) . . ?
N2 Ru1 N3 79.26(13) . . ?
N2 Ru1 N4 98.15(14) . . ?
N2 Ru1 N6 103.90(14) . . ?
N2 Ru1 N1 78.93(13) . . ?
N4 Ru1 N3 95.43(13) . . ?
N4 Ru1 N6 157.77(13) . . ?
N4 Ru1 N1 88.96(15) . . ?
N6 Ru1 N3 91.42(14) . . ?
N1 Ru1 N3 158.15(13) . . ?
N1 Ru1 N6 92.50(15) . . ?
Hf1 O8 H8 127.8 . . ?
Hf1 O6 H6 128.2 . . ?
Hf1 O5 H5 109.5 . . ?
Hf1 O7 H7 128.4 . . ?
C32 O4 Hf1 168.2(3) . . ?
C1 O2 Hf1 146.5(3) . 1_665 ?
C22 N5 Ru1 119.0(3) . . ?
C26 N5 Ru1 119.1(3) . . ?
C26 N5 C22 121.9(3) . . ?
C7 N3 Ru1 113.7(3) . . ?
C8 N3 Ru1 127.6(3) . . ?
C8 N3 C7 118.7(3) . . ?
C5 N2 Ru1 118.2(3) . . ?
C4 N2 Ru1 119.7(3) . . ?
C4 N2 C5 121.7(3) . . ?
C21 N4 Ru1 114.3(3) . . ?
C17 N4 Ru1 126.9(3) . . ?
C17 N4 C21 118.4(4) . . ?
C27 N6 Ru1 113.9(3) . . ?
C31 N6 Ru1 127.0(3) . . ?
C31 N6 C27 119.1(4) . . ?
C12 N1 Ru1 126.7(3) . . ?
C12 N1 C16 119.1(4) . . ?
C16 N1 Ru1 114.1(3) . . ?
C35 N7 C33 121.6(4) . . ?
C35 N7 C34 121.3(4) . . ?
C33 N7 C34 116.9(4) . . ?
N3 C7 C5 115.0(3) . . ?
N3 C7 C11 121.4(4) . . ?
C11 C7 C5 123.6(3) . . ?
N5 C22 C21 112.9(3) . . ?
N5 C22 C23 119.5(4) . . ?
C23 C22 C21 127.6(4) . . ?
N6 C27 C26 115.1(4) . . ?
N6 C27 C28 120.7(4) . . ?
C28 C27 C26 124.1(4) . . ?
N2 C5 C7 113.4(3) . . ?
N2 C5 C6 119.8(4) . . ?
C6 C5 C7 126.8(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(4) . . ?
N5 C26 C27 112.8(3) . . ?
N5 C26 C25 120.3(4) . . ?
C25 C26 C27 126.9(4) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 C32 120.1(4) . . ?
C23 C24 C32 119.5(4) . . ?
C5 C6 H6A 120.4 . . ?
C5 C6 C2 119.2(4) . . ?
C2 C6 H6A 120.4 . . ?
N4 C21 C22 114.6(4) . . ?
N4 C21 C20 121.4(4) . . ?
C20 C21 C22 123.9(4) . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
N3 C8 C9 122.0(4) . . ?
N3 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.4 . . ?
N2 C4 C3 120.4(4) . . ?
N2 C4 C16 112.2(3) . . ?
C3 C4 C16 127.3(4) . . ?
N4 C17 H17 118.9 . . ?
N4 C17 C18 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C6 C2 C3 119.9(4) . . ?
C6 C2 C1 120.5(4) . . ?
C3 C2 C1 119.5(4) . . ?
C7 C11 H11 120.6 . . ?
C10 C11 C7 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
O2 C1 C2 115.3(4) . . ?
O1 C1 O2 125.4(4) . . ?
O1 C1 C2 119.2(4) . . ?
O4 C32 C24 116.4(4) . . ?
O3 C32 O4 124.8(4) . . ?
O3 C32 C24 118.8(4) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19 120.8 . . ?
O9 C35 N7 125.4(5) . . ?
O9 C35 H35 117.3 . . ?
N7 C35 H35 117.3 . . ?
N1 C12 H12 118.9 . . ?
N1 C12 C13 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C38 N8 C37 122.8(6) . . ?
C38 N8 C36 120.7(5) . . ?
C36 N8 C37 116.6(6) . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N1 C16 C4 115.0(4) . . ?
N1 C16 C15 121.3(4) . . ?
C15 C16 C4 123.8(4) . . ?
N6 C31 H31 118.9 . . ?
N6 C31 C30 122.1(4) . . ?
C30 C31 H31 118.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
O10 C38 N8 127.2(5) . . ?
O10 C38 H38 116.4 . . ?
N8 C38 H38 116.4 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 118.9(5) . . ?
C29 C30 H30 120.5 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.8(5) . . ?
C14 C15 H15 120.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.2 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 O4 C32 O3 -145.9(12) . . . . ?
Hf1 O4 C32 C24 34.5(16) . . . . ?
Hf1 O2 C1 O1 103.6(6) 1_665 . . . ?
Hf1 O2 C1 C2 -80.6(6) 1_665 . . . ?
Ru1 N5 C22 C21 -5.0(4) . . . . ?
Ru1 N5 C22 C23 177.1(3) . . . . ?
Ru1 N5 C26 C27 3.3(4) . . . . ?
Ru1 N5 C26 C25 -177.5(3) . . . . ?
Ru1 N3 C7 C5 0.6(4) . . . . ?
Ru1 N3 C7 C11 -179.5(3) . . . . ?
Ru1 N3 C8 C9 -178.5(3) . . . . ?
Ru1 N2 C5 C7 -7.7(5) . . . . ?
Ru1 N2 C5 C6 170.3(3) . . . . ?
Ru1 N2 C4 C3 -173.0(3) . . . . ?
Ru1 N2 C4 C16 3.4(5) . . . . ?
Ru1 N4 C21 C22 -1.4(4) . . . . ?
Ru1 N4 C21 C20 175.9(3) . . . . ?
Ru1 N4 C17 C18 -173.2(4) . . . . ?
Ru1 N6 C27 C26 0.6(4) . . . . ?
Ru1 N6 C27 C28 -178.4(3) . . . . ?
Ru1 N6 C31 C30 177.8(4) . . . . ?
Ru1 N1 C12 C13 -178.5(5) . . . . ?
Ru1 N1 C16 C4 2.0(6) . . . . ?
Ru1 N1 C16 C15 180.0(5) . . . . ?
N5 C22 C21 N4 4.0(5) . . . . ?
N5 C22 C21 C20 -173.2(4) . . . . ?
N5 C22 C23 C24 1.1(6) . . . . ?
N5 C26 C25 C24 -0.5(6) . . . . ?
N3 C7 C5 N2 4.4(5) . . . . ?
N3 C7 C5 C6 -173.5(4) . . . . ?
N3 C7 C11 C10 -2.0(6) . . . . ?
N2 C5 C6 C2 1.6(6) . . . . ?
N2 C4 C3 C2 3.9(7) . . . . ?
N2 C4 C16 N1 -3.4(6) . . . . ?
N2 C4 C16 C15 178.6(5) . . . . ?
N4 C21 C20 C19 -1.8(7) . . . . ?
N4 C17 C18 C19 -1.7(8) . . . . ?
N6 C27 C26 N5 -2.4(5) . . . . ?
N6 C27 C26 C25 178.4(4) . . . . ?
N6 C27 C28 C29 0.4(7) . . . . ?
N6 C31 C30 C29 0.4(9) . . . . ?
N1 C12 C13 C14 -0.7(12) . . . . ?
N1 C16 C15 C14 -1.8(10) . . . . ?
C7 N3 C8 C9 -0.8(6) . . . . ?
C7 C5 C6 C2 179.3(4) . . . . ?
C22 N5 C26 C27 -179.0(3) . . . . ?
C22 N5 C26 C25 0.3(6) . . . . ?
C22 C21 C20 C19 175.2(4) . . . . ?
C27 N6 C31 C30 -0.6(8) . . . . ?
C27 C26 C25 C24 178.7(4) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C5 N2 C4 C3 -0.1(7) . . . . ?
C5 N2 C4 C16 176.3(4) . . . . ?
C5 C7 C11 C10 177.9(4) . . . . ?
C5 C6 C2 C3 2.2(6) . . . . ?
C5 C6 C2 C1 -175.0(4) . . . . ?
C10 C9 C8 N3 -1.3(6) . . . . ?
C26 N5 C22 C21 177.3(3) . . . . ?
C26 N5 C22 C23 -0.6(6) . . . . ?
C26 C27 C28 C29 -178.4(5) . . . . ?
C6 C2 C3 C4 -4.9(7) . . . . ?
C6 C2 C1 O2 4.1(6) . . . . ?
C6 C2 C1 O1 -179.8(5) . . . . ?
C21 N4 C17 C18 -0.7(6) . . . . ?
C21 C22 C23 C24 -176.4(4) . . . . ?
C21 C20 C19 C18 -0.6(7) . . . . ?
C9 C10 C11 C7 -0.1(6) . . . . ?
C8 N3 C7 C5 -177.4(4) . . . . ?
C8 N3 C7 C11 2.4(6) . . . . ?
C25 C24 C23 C22 -1.3(6) . . . . ?
C25 C24 C32 O4 3.2(6) . . . . ?
C25 C24 C32 O3 -176.5(4) . . . . ?
C23 C22 C21 N4 -178.3(4) . . . . ?
C23 C22 C21 C20 4.4(7) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C23 C24 C32 O4 -176.3(4) . . . . ?
C23 C24 C32 O3 4.0(6) . . . . ?
C4 N2 C5 C7 179.3(4) . . . . ?
C4 N2 C5 C6 -2.7(6) . . . . ?
C4 C16 C15 C14 176.0(7) . . . . ?
C17 N4 C21 C22 -174.8(4) . . . . ?
C17 N4 C21 C20 2.5(6) . . . . ?
C11 C7 C5 N2 -175.5(4) . . . . ?
C11 C7 C5 C6 6.7(7) . . . . ?
C11 C10 C9 C8 1.7(6) . . . . ?
C28 C27 C26 N5 176.5(4) . . . . ?
C28 C27 C26 C25 -2.7(7) . . . . ?
C28 C29 C30 C31 0.2(9) . . . . ?
C3 C4 C16 N1 172.7(5) . . . . ?
C3 C4 C16 C15 -5.3(9) . . . . ?
C3 C2 C1 O2 -173.1(4) . . . . ?
C3 C2 C1 O1 3.0(7) . . . . ?
C20 C19 C18 C17 2.3(7) . . . . ?
C1 C2 C3 C4 172.4(4) . . . . ?
C32 C24 C25 C26 -178.5(4) . . . . ?
C32 C24 C23 C22 178.2(4) . . . . ?
C12 N1 C16 C4 -176.2(5) . . . . ?
C12 N1 C16 C15 1.8(8) . . . . ?
C12 C13 C14 C15 0.7(13) . . . . ?
C16 N1 C12 C13 -0.6(9) . . . . ?
C16 C4 C3 C2 -171.9(5) . . . . ?
C16 C15 C14 C13 0.5(13) . . . . ?
C31 N6 C27 C26 179.1(4) . . . . ?
C31 N6 C27 C28 0.1(6) . . . . ?
C33 N7 C35 O9 2.2(8) . . . . ?
C34 N7 C35 O9 177.8(5) . . . . ?
C37 N8 C38 O10 179.6(8) . . . . ?
C36 N8 C38 O10 -0.2(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 303 80 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.779
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_eu-ru
_database_code_depnum_ccdc_archive 'CCDC 2024242'
loop_
_audit_author_name
_audit_author_address
'Debiao Huo'
;Guangzhou University
China
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Eu-Ru
_chemical_formula_moiety         'C65 H40 Eu1.5 N14 O16 Ru2'
_chemical_formula_sum            'C65 H40 Eu1.50 N14 O16 Ru2'
_chemical_formula_weight         1707.07
_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'
Eu Eu -0.1578 3.6682 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.0292(8)
_cell_length_b                   8.5212(3)
_cell_length_c                   42.1166(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.382(3)
_cell_angle_gamma                90
_cell_volume                     8886.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12634
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9750
_cell_measurement_theta_min      2.2280
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3362
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            47326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.610
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  80.25   0.75    7.00    --   11.74  57.00  90.00  107
  2  ω    -21.00  80.25   0.75    7.00    --   11.74  77.00-180.00  135
  3  ω    -20.00  -1.25   0.75    7.00    --   11.74 -99.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269365000
_diffrn_orient_matrix_UB_12      0.0036169000
_diffrn_orient_matrix_UB_13      0.0080001000
_diffrn_orient_matrix_UB_21      0.0097319000
_diffrn_orient_matrix_UB_22      -0.0161678000
_diffrn_orient_matrix_UB_23      -0.0146660000
_diffrn_orient_matrix_UB_31      0.0007035000
_diffrn_orient_matrix_UB_32      0.0815256000
_diffrn_orient_matrix_UB_33      -0.0032895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14821
_reflns_number_total             21263
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.295
_refine_diff_density_min         -2.646
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         21263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+19.8428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1646
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O14)
Uanis(O9) = Uanis(O16)
Uanis(O6) = Uanis(O7)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C61(H61), C64(H64), C52(H52), C49(H49), C53(H53), C35(H35), C6(H6),
 C38(H38), C50(H50), C13(H13), C17(H17), C46(H46), C16(H16), C18(H18), C51(H51),
  C8(H8), C44(H44), C48(H48), C47(H47), C30(H30), C19(H19), C58(H58), C22(H22),
 C28(H28), C41(H41), C20(H20), C42(H42), C55(H55), C14(H14), C57(H57), C23(H23),
  C15(H15), C10(H10), C11(H11), C56(H56), C9(H9), C43(H43), C25(H25), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 1.02156(2) 0.81665(4) 0.27142(2) 0.01547(9) Uani 1 1 d . . . . .
Eu2 Eu 0.500000 1.000000 0.500000 0.02832(13) Uani 1 2 d S T P A .
Ru2 Ru 0.30414(2) 0.44874(6) 0.34723(2) 0.02138(13) Uani 1 1 d . . . . .
Ru1 Ru 0.77390(2) 1.03528(6) 0.38524(2) 0.02407(13) Uani 1 1 d . . . . .
O15 O 1.00155(16) 0.5010(5) 0.27420(10) 0.0211(10) Uani 1 1 d . . . . .
O8 O 0.97434(17) 1.0174(5) 0.29180(10) 0.0226(10) Uani 1 1 d . . . . .
O2 O 0.06463(17) 0.2512(5) 0.25523(11) 0.0260(10) Uani 1 1 d . . . . .
O1 O 0.09118(17) 0.0123(5) 0.27311(10) 0.0226(10) Uani 1 1 d . . . . .
O7 O 0.9266(2) 1.2124(8) 0.26652(13) 0.0510(12) Uani 1 1 d . . . . .
O16 O 1.1002(3) 0.6847(8) 0.30356(17) 0.0674(14) Uani 1 1 d . . . . .
O14 O 0.9776(2) 0.6628(8) 0.31056(14) 0.0615(14) Uani 1 1 d . . . . .
O2AA O 1.06846(19) 0.8725(6) 0.32949(11) 0.0294(11) Uani 1 1 d . . . . .
N5 N 0.3659(2) 0.5447(6) 0.37510(12) 0.0212(12) Uani 1 1 d . . . . .
N12 N 0.8193(2) 1.0465(6) 0.35076(13) 0.0235(12) Uani 1 1 d . . . . .
N4 N 0.2666(2) 0.5190(6) 0.38560(13) 0.0221(12) Uani 1 1 d . . . . .
N3 N 0.2783(2) 0.6329(7) 0.31658(12) 0.0232(12) Uani 1 1 d . . . . .
N14 N 1.1041(2) 0.7742(7) 0.32838(14) 0.0281(14) Uani 1 1 d . . . . .
C66 C 0.0969(2) 0.1570(8) 0.26996(15) 0.0192(14) Uani 1 1 d . . . . .
O4 O 0.5368(2) 0.7958(7) 0.42211(13) 0.0496(16) Uani 1 1 d . . . . .
N1 N 0.3046(2) 0.2289(6) 0.36757(13) 0.0257(13) Uani 1 1 d . . . . .
N6 N 0.3658(2) 0.4075(7) 0.32078(12) 0.0261(13) Uani 1 1 d . . . . .
N10 N 0.7015(2) 0.9488(6) 0.36240(13) 0.0261(13) Uani 1 1 d . . . . .
N13 N 0.8118(2) 0.8180(6) 0.38923(13) 0.0250(12) Uani 1 1 d . . . . .
N2 N 0.24034(19) 0.3554(6) 0.32096(12) 0.0185(11) Uani 1 1 d . . . . .
C1 C 0.9343(2) 1.1041(7) 0.28733(14) 0.0148(12) Uani 1 1 d . . . . .
O18 O 1.1421(2) 0.7537(6) 0.35014(12) 0.0425(14) Uani 1 1 d . . . . .
N8 N 0.7300(2) 1.0362(6) 0.42073(13) 0.0241(12) Uani 1 1 d . . . . .
O5 O 0.6517(2) 1.1374(7) 0.52004(12) 0.0451(15) Uani 1 1 d . . . . .
C3 C 0.8913(2) 0.9436(7) 0.32613(15) 0.0217(14) Uani 1 1 d . . . . .
H3 H 0.915320 0.862836 0.323711 0.026 Uiso 1 1 calc R . . . .
N9 N 0.8290(2) 1.1214(7) 0.42243(13) 0.0271(13) Uani 1 1 d . . . . .
C61 C 0.1633(2) 0.3795(8) 0.28117(15) 0.0207(14) Uani 1 1 d . . . . .
H61 H 0.142206 0.439353 0.265648 0.025 Uiso 1 1 calc R . . . .
C4 C 0.8544(3) 0.9303(8) 0.34738(15) 0.0233(14) Uani 1 1 d . . . . .
C62 C 0.1487(2) 0.2276(8) 0.28759(14) 0.0192(13) Uani 1 1 d . . . . .
C72 C 0.9760(2) 0.5316(8) 0.29729(15) 0.0211(14) Uani 1 1 d . . . . .
C60 C 0.2105(2) 0.4412(7) 0.29859(14) 0.0189(13) Uani 1 1 d . . . . .
C54 C 0.2321(2) 0.6006(7) 0.29536(14) 0.0181(13) Uani 1 1 d . . . . .
N11 N 0.7521(2) 1.2543(7) 0.36665(14) 0.0290(14) Uani 1 1 d . . . . .
C64 C 0.1802(2) 0.1403(7) 0.31135(15) 0.0204(14) Uani 1 1 d . . . . .
H64 H 0.170683 0.037699 0.315599 0.025 Uiso 1 1 calc R . . . .
C45 C 0.3027(3) 0.5748(7) 0.41084(15) 0.0223(14) Uani 1 1 d . . . . .
C37 C 0.3572(2) 0.6010(8) 0.40403(15) 0.0247(15) Uani 1 1 d . . . . .
C2 C 0.8914(2) 1.0830(7) 0.30825(14) 0.0172(13) Uani 1 1 d . . . . .
C65 C 0.2254(3) 0.2076(7) 0.32839(15) 0.0226(14) Uani 1 1 d . . . . .
C5 C 0.8186(2) 1.1810(8) 0.33319(15) 0.0226(14) Uani 1 1 d . . . . .
C7 C 0.7783(3) 1.2943(8) 0.34084(16) 0.0246(15) Uani 1 1 d . . . . .
C52 C 0.2346(3) 0.8555(8) 0.27214(16) 0.0258(15) Uani 1 1 d . . . . .
H52 H 0.220278 0.930489 0.257252 0.031 Uiso 1 1 calc R . . . .
C49 C 0.2148(3) 0.4985(9) 0.38974(17) 0.0307(17) Uani 1 1 d . . . . .
H49 H 0.190287 0.462595 0.372527 0.037 Uiso 1 1 calc R . . . .
C53 C 0.2097(3) 0.7117(7) 0.27385(15) 0.0228(14) Uani 1 1 d . . . . .
H53 H 0.177613 0.690144 0.260403 0.027 Uiso 1 1 calc R . . . .
C36 C 0.4147(3) 0.5502(9) 0.36516(16) 0.0290(16) Uani 1 1 d . . . . .
C35 C 0.4565(3) 0.6266(9) 0.38355(16) 0.0291(16) Uani 1 1 d . . . . .
H35 H 0.490027 0.633502 0.376608 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8537(2) 1.1999(7) 0.31133(15) 0.0214(14) Uani 1 1 d . . . . .
H6 H 0.852361 1.289869 0.298722 0.026 Uiso 1 1 calc R . . . .
C38 C 0.3991(3) 0.6794(9) 0.42310(15) 0.0289(16) Uani 1 1 d . . . . .
H38 H 0.393800 0.721977 0.442737 0.035 Uiso 1 1 calc R . . . .
C12 C 0.8483(3) 0.7985(8) 0.36830(17) 0.0281(16) Uani 1 1 d . . . . .
C50 C 0.3018(3) 0.7750(7) 0.31505(16) 0.0258(15) Uani 1 1 d . . . . .
H50 H 0.332738 0.798391 0.329321 0.031 Uiso 1 1 calc R . . . .
C59 C 0.2608(3) 0.1414(8) 0.35621(15) 0.0248(15) Uani 1 1 d . . . . .
C39 C 0.4487(3) 0.6931(9) 0.41237(16) 0.0314(17) Uani 1 1 d . . . . .
C29 C 0.6667(3) 1.0633(9) 0.46818(17) 0.0343(19) Uani 1 1 d . . . . .
C13 C 0.8768(3) 0.6604(8) 0.36780(17) 0.0313(17) Uani 1 1 d . . . . .
H13 H 0.901061 0.648231 0.353208 0.038 Uiso 1 1 calc R . . . .
C17 C 0.6886(3) 0.9118(9) 0.33087(17) 0.0335(18) Uani 1 1 d . . . . .
H17 H 0.714219 0.928851 0.317306 0.040 Uiso 1 1 calc R . . . .
C46 C 0.2860(3) 0.6017(9) 0.44040(16) 0.0295(16) Uani 1 1 d . . . . .
H46 H 0.310614 0.636155 0.457671 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6779(3) 0.9846(8) 0.41473(16) 0.0260(15) Uani 1 1 d . . . . .
C21 C 0.6625(3) 0.9293(8) 0.38194(16) 0.0269(16) Uani 1 1 d . . . . .
C16 C 0.8037(3) 0.6999(8) 0.40919(17) 0.0321(17) Uani 1 1 d . . . . .
H16 H 0.778026 0.711829 0.422916 0.038 Uiso 1 1 calc R . . . .
C27 C 0.7510(3) 1.0975(8) 0.44938(16) 0.0267(15) Uani 1 1 d . . . . .
O6 O 0.5821(2) 1.0461(8) 0.48631(13) 0.0510(12) Uani 1 1 d . . . . .
C40 C 0.4151(3) 0.4716(8) 0.33414(16) 0.0291(16) Uani 1 1 d . . . . .
C18 C 0.6394(3) 0.8502(9) 0.31811(17) 0.0363(18) Uani 1 1 d . . . . .
H18 H 0.631978 0.826099 0.296379 0.044 Uiso 1 1 calc R . . . .
C51 C 0.2811(3) 0.8852(8) 0.29294(16) 0.0288(16) Uani 1 1 d . . . . .
H51 H 0.298680 0.980913 0.292004 0.035 Uiso 1 1 calc R . . . .
C26 C 0.8081(3) 1.1441(9) 0.45032(16) 0.0298(17) Uani 1 1 d . . . . .
C8 C 0.7650(3) 1.4290(9) 0.32387(18) 0.0375(19) Uani 1 1 d . . . . .
H8 H 0.782362 1.454082 0.306444 0.045 Uiso 1 1 calc R . . . .
C44 C 0.3645(3) 0.3283(9) 0.29312(17) 0.0371(18) Uani 1 1 d . . . . .
H44 H 0.331945 0.284314 0.283769 0.045 Uiso 1 1 calc R . . . .
C48 C 0.1965(3) 0.5284(8) 0.41835(18) 0.0329(17) Uani 1 1 d . . . . .
H48 H 0.160223 0.515906 0.420214 0.039 Uiso 1 1 calc R . . . .
C47 C 0.2325(3) 0.5769(9) 0.44409(17) 0.0314(17) Uani 1 1 d . . . . .
H47 H 0.221214 0.593135 0.463908 0.038 Uiso 1 1 calc R . . . .
C30 C 0.6451(3) 0.9986(9) 0.43883(17) 0.0364(19) Uani 1 1 d . . . . .
H30 H 0.609317 0.965171 0.435225 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6010(3) 0.8245(9) 0.33813(17) 0.0362(18) Uani 1 1 d . . . . .
H19 H 0.568002 0.778308 0.330288 0.043 Uiso 1 1 calc R . . . .
C58 C 0.2490(3) 0.0040(8) 0.37115(17) 0.0341(17) Uani 1 1 d . . . . .
H58 H 0.219272 -0.056033 0.362739 0.041 Uiso 1 1 calc R . . . .
C22 C 0.8806(3) 1.1600(8) 0.42130(18) 0.0316(17) Uani 1 1 d . . . . .
H22 H 0.894787 1.145117 0.402321 0.038 Uiso 1 1 calc R . . . .
C28 C 0.7193(3) 1.1112(9) 0.47333(17) 0.0321(17) Uani 1 1 d . . . . .
H28 H 0.733774 1.153222 0.493105 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4939(3) 0.7866(11) 0.43152(19) 0.048(2) Uani 1 1 d . . . . .
C41 C 0.4605(3) 0.4573(11) 0.31927(18) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.492939 0.502697 0.328321 0.054 Uiso 1 1 calc R . . . .
C20 C 0.6127(3) 0.8693(9) 0.37042(18) 0.0352(18) Uani 1 1 d . . . . .
H20 H 0.586731 0.858293 0.383971 0.042 Uiso 1 1 calc R . . . .
C42 C 0.4572(3) 0.3749(11) 0.29077(18) 0.046(2) Uani 1 1 d . . . . .
H42 H 0.487379 0.364305 0.280435 0.055 Uiso 1 1 calc R . . . .
C55 C 0.3373(3) 0.1786(10) 0.39339(17) 0.0387(19) Uani 1 1 d . . . . .
H55 H 0.367719 0.237750 0.400963 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8697(3) 0.5373(9) 0.38911(19) 0.0401(19) Uani 1 1 d . . . . .
H14 H 0.889023 0.444056 0.389314 0.048 Uiso 1 1 calc R . . . .
C57 C 0.2820(3) -0.0435(9) 0.39883(19) 0.042(2) Uani 1 1 d . . . . .
H57 H 0.273232 -0.131592 0.410044 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9133(3) 1.2218(10) 0.4478(2) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.949087 1.246345 0.446461 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8322(3) 0.5628(9) 0.40979(18) 0.0365(18) Uani 1 1 d . . . . .
H15 H 0.826305 0.484974 0.424367 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6310(3) 1.0821(11) 0.49424(19) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.7005(4) 1.4894(10) 0.3577(2) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.673710 1.553897 0.363713 0.068 Uiso 1 1 calc R . . . .
C11 C 0.7148(3) 1.3531(9) 0.37427(18) 0.0372(19) Uani 1 1 d . . . . .
H11 H 0.697509 1.328718 0.391741 0.045 Uiso 1 1 calc R . . . .
C56 C 0.3277(4) 0.0415(11) 0.40942(19) 0.049(2) Uani 1 1 d . . . . .
H56 H 0.351831 0.007869 0.427015 0.059 Uiso 1 1 calc R . . . .
C9 C 0.7256(3) 1.5287(9) 0.3326(2) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.716760 1.621114 0.321369 0.062 Uiso 1 1 calc R . . . .
O3 O 0.4833(2) 0.8405(8) 0.45722(14) 0.0615(14) Uani 1 1 d . . . . .
C43 C 0.4092(4) 0.3095(10) 0.27802(19) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.406689 0.251981 0.259092 0.057 Uiso 1 1 calc R . . . .
C25 C 0.8393(3) 1.2056(11) 0.47735(19) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.824586 1.219177 0.496212 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8930(3) 1.2470(12) 0.4760(2) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.914411 1.290278 0.493783 0.063 Uiso 1 1 calc R . . . .
N7 N 0.5461(7) 0.7542(13) 0.5418(3) 0.116(5) Uani 1 1 d . . . . .
O9 O 0.5640(3) 0.6482(8) 0.56079(17) 0.0674(14) Uani 1 1 d . . . . .
O10 O 0.4916(9) 0.775(2) 0.5373(4) 0.092(9) Uani 0.52(3) 1 d . . . A 2
O12 O 0.5761(7) 0.8310(17) 0.5274(5) 0.083(9) Uani 0.52(3) 1 d . . . A 2
O11 O 0.5285(7) 0.7324(18) 0.5107(5) 0.132(12) Uani 0.65(3) 1 d . . . A 1
O13 O 0.5453(6) 0.8960(19) 0.5514(3) 0.060(7) Uani 0.47(2) 1 d . . . A 1


_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
Eu1 O15 2.484(4) 2_755 ?
Eu1 O15 2.741(4) . ?
Eu1 O8 2.314(4) . ?
Eu1 O2 2.349(4) 2_655 ?
Eu1 O1 2.405(4) 1_665 ?
Eu1 O7 2.373(5) 2_745 ?
Eu1 O16 2.488(6) . ?
Eu1 O14 2.485(6) . ?
Eu1 O2AA 2.598(5) . ?
Eu1 N14 2.951(6) . ?
Eu1 C72 2.958(6) . ?
Eu2 O6 2.247(5) 3_676 ?
Eu2 O6 2.247(5) . ?
Eu2 O3 2.247(5) . ?
Eu2 O3 2.247(5) 3_676 ?
Eu2 O10 2.507(17) . ?
Eu2 O10 2.507(17) 3_676 ?
Eu2 O12 2.528(14) . ?
Eu2 O12 2.528(14) 3_676 ?
Eu2 O11 2.412(15) . ?
Eu2 O11 2.412(15) 3_676 ?
Eu2 O13 2.459(13) 3_676 ?
Eu2 O13 2.460(13) . ?
Ru2 N5 1.976(5) . ?
Ru2 N4 2.073(5) . ?
Ru2 N3 2.075(5) . ?
Ru2 N1 2.059(6) . ?
Ru2 N6 2.060(5) . ?
Ru2 N2 1.973(5) . ?
Ru1 N12 1.972(5) . ?
Ru1 N10 2.060(6) . ?
Ru1 N13 2.076(5) . ?
Ru1 N8 1.980(5) . ?
Ru1 N9 2.065(6) . ?
Ru1 N11 2.067(6) . ?
O15 C72 1.267(7) . ?
O8 C1 1.237(7) . ?
O2 C66 1.238(7) . ?
O1 C66 1.251(7) . ?
O7 C1 1.268(8) . ?
O16 N14 1.286(8) . ?
O14 C72 1.248(8) . ?
O2AA N14 1.229(7) . ?
N5 C37 1.356(8) . ?
N5 C36 1.350(8) . ?
N12 C4 1.346(8) . ?
N12 C5 1.363(8) . ?
N4 C45 1.376(8) . ?
N4 C49 1.345(8) . ?
N3 C54 1.381(7) . ?
N3 C50 1.352(8) . ?
N14 O18 1.234(7) . ?
C66 C62 1.522(8) . ?
O4 C33 1.200(8) . ?
N1 C59 1.356(8) . ?
N1 C55 1.332(8) . ?
N6 C40 1.392(8) . ?
N6 C44 1.343(9) . ?
N10 C17 1.357(9) . ?
N10 C21 1.375(8) . ?
N13 C12 1.369(8) . ?
N13 C16 1.346(8) . ?
N2 C60 1.332(8) . ?
N2 C65 1.363(8) . ?
C1 C2 1.496(8) . ?
N8 C31 1.364(8) . ?
N8 C27 1.349(8) . ?
O5 C32 1.227(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(8) . ?
C3 C2 1.406(9) . ?
N9 C26 1.367(8) . ?
N9 C22 1.340(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.382(9) . ?
C61 C60 1.400(8) . ?
C4 C12 1.449(9) . ?
C62 C64 1.395(9) . ?
C60 C54 1.476(9) . ?
C54 C53 1.373(9) . ?
N11 C7 1.392(8) . ?
N11 C11 1.329(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.374(9) . ?
C45 C37 1.451(8) . ?
C45 C46 1.389(9) . ?
C37 C38 1.395(9) . ?
C2 C6 1.391(9) . ?
C65 C59 1.474(9) . ?
C5 C7 1.466(9) . ?
C5 C6 1.371(8) . ?
C7 C8 1.367(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(9) . ?
C52 C51 1.374(9) . ?
C49 H49 0.9300 . ?
C49 C48 1.373(10) . ?
C53 H53 0.9300 . ?
C36 C35 1.372(9) . ?
C36 C40 1.470(9) . ?
C35 H35 0.9300 . ?
C35 C39 1.379(9) . ?
C6 H6 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.387(9) . ?
C12 C13 1.378(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.370(9) . ?
C59 C58 1.381(10) . ?
C39 C33 1.517(9) . ?
C29 C30 1.389(9) . ?
C29 C28 1.366(9) . ?
C29 C32 1.521(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(9) . ?
C31 C21 1.457(9) . ?
C31 C30 1.401(9) . ?
C21 C20 1.369(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.367(10) . ?
C27 C26 1.479(9) . ?
C27 C28 1.376(9) . ?
O6 C32 1.260(9) . ?
C40 C41 1.379(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(10) . ?
C51 H51 0.9300 . ?
C26 C25 1.385(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.375(11) . ?
C48 H48 0.9300 . ?
C48 C47 1.369(10) . ?
C47 H47 0.9300 . ?
C30 H30 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.402(10) . ?
C58 H58 0.9300 . ?
C58 C57 1.387(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(11) . ?
C28 H28 0.9300 . ?
C33 O3 1.240(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(10) . ?
C20 H20 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.361(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.387(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(10) . ?
C57 H57 0.9300 . ?
C57 C56 1.373(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(11) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.376(11) . ?
C10 C9 1.346(11) . ?
C11 H11 0.9300 . ?
C56 H56 0.9300 . ?
C9 H9 0.9300 . ?
C43 H43 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.399(10) . ?
C24 H24 0.9300 . ?
N7 O9 1.246(10) . ?
N7 O10 1.36(2) . ?
N7 O12 1.22(2) . ?
N7 O11 1.33(2) . ?
N7 O13 1.276(19) . ?

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
O15 Eu1 O15 129.06(8) 2_755 . ?
O15 Eu1 O16 141.53(19) 2_755 . ?
O15 Eu1 O14 140.46(18) 2_755 . ?
O15 Eu1 O2AA 129.39(15) 2_755 . ?
O15 Eu1 N14 139.71(14) 2_755 . ?
O15 Eu1 N14 87.45(14) . . ?
O15 Eu1 C72 25.32(15) . . ?
O15 Eu1 C72 138.19(15) 2_755 . ?
O8 Eu1 O15 75.25(14) . 2_755 ?
O8 Eu1 O15 127.09(14) . . ?
O8 Eu1 O2 82.51(15) . 2_655 ?
O8 Eu1 O1 83.31(15) . 1_665 ?
O8 Eu1 O7 152.31(18) . 2_745 ?
O8 Eu1 O16 122.6(2) . . ?
O8 Eu1 O14 81.07(18) . . ?
O8 Eu1 O2AA 72.58(15) . . ?
O8 Eu1 N14 97.12(17) . . ?
O8 Eu1 C72 103.01(16) . . ?
O2 Eu1 O15 71.73(15) 2_655 2_755 ?
O2 Eu1 O15 68.09(14) 2_655 . ?
O2 Eu1 O1 142.14(15) 2_655 1_665 ?
O2 Eu1 O7 98.25(18) 2_655 2_745 ?
O2 Eu1 O16 138.68(18) 2_655 . ?
O2 Eu1 O14 74.17(17) 2_655 . ?
O2 Eu1 O2AA 138.66(15) 2_655 . ?
O2 Eu1 N14 147.63(15) 2_655 . ?
O2 Eu1 C72 66.70(16) 2_655 . ?
O1 Eu1 O15 144.57(13) 1_665 . ?
O1 Eu1 O15 70.76(14) 1_665 2_755 ?
O1 Eu1 O16 77.58(18) 1_665 . ?
O1 Eu1 O14 137.31(16) 1_665 . ?
O1 Eu1 O2AA 67.61(15) 1_665 . ?
O1 Eu1 N14 69.07(14) 1_665 . ?
O1 Eu1 C72 151.04(15) 1_665 . ?
O7 Eu1 O15 77.44(18) 2_745 . ?
O7 Eu1 O15 78.72(16) 2_745 2_755 ?
O7 Eu1 O1 79.32(19) 2_745 1_665 ?
O7 Eu1 O16 74.4(2) 2_745 . ?
O7 Eu1 O14 126.0(2) 2_745 . ?
O7 Eu1 O2AA 119.09(17) 2_745 . ?
O7 Eu1 N14 96.60(18) 2_745 . ?
O7 Eu1 C72 102.6(2) 2_745 . ?
O16 Eu1 O15 70.64(17) . . ?
O16 Eu1 O2AA 50.0(2) . . ?
O16 Eu1 N14 25.6(2) . . ?
O16 Eu1 C72 75.27(19) . . ?
O14 Eu1 O15 49.66(16) . . ?
O14 Eu1 O16 78.0(2) . . ?
O14 Eu1 O2AA 69.83(16) . . ?
O14 Eu1 N14 73.81(17) . . ?
O14 Eu1 C72 24.58(17) . . ?
O2AA Eu1 O15 101.53(14) . . ?
O2AA Eu1 N14 24.55(15) . . ?
O2AA Eu1 C72 87.10(16) . . ?
N14 Eu1 C72 82.06(16) . . ?
O6 Eu2 O6 180.0 3_676 . ?
O6 Eu2 O3 88.28(19) . . ?
O6 Eu2 O3 88.28(19) 3_676 3_676 ?
O6 Eu2 O3 91.72(19) 3_676 . ?
O6 Eu2 O10 62.8(6) . 3_676 ?
O6 Eu2 O10 117.2(6) . . ?
O6 Eu2 O10 62.8(6) 3_676 . ?
O6 Eu2 O10 117.2(6) 3_676 3_676 ?
O6 Eu2 O12 63.9(5) . . ?
O6 Eu2 O12 116.1(5) 3_676 . ?
O6 Eu2 O12 63.9(5) 3_676 3_676 ?
O6 Eu2 O12 116.1(5) . 3_676 ?
O6 Eu2 O11 92.5(6) 3_676 . ?
O6 Eu2 O11 87.5(6) . . ?
O6 Eu2 O11 92.5(6) . 3_676 ?
O6 Eu2 O11 87.5(6) 3_676 3_676 ?
O6 Eu2 O13 88.1(4) 3_676 3_676 ?
O6 Eu2 O13 91.9(4) . 3_676 ?
O6 Eu2 O13 91.9(4) 3_676 . ?
O6 Eu2 O13 88.1(4) . . ?
O3 Eu2 O6 91.72(19) 3_676 . ?
O3 Eu2 O3 180.0 3_676 . ?
O3 Eu2 O10 89.0(4) 3_676 . ?
O3 Eu2 O10 91.0(4) 3_676 3_676 ?
O3 Eu2 O10 89.0(4) . 3_676 ?
O3 Eu2 O10 91.0(4) . . ?
O3 Eu2 O12 93.5(4) . . ?
O3 Eu2 O12 86.5(4) 3_676 . ?
O3 Eu2 O12 86.5(4) . 3_676 ?
O3 Eu2 O12 93.5(4) 3_676 3_676 ?
O3 Eu2 O11 114.0(5) . 3_676 ?
O3 Eu2 O11 66.0(5) . . ?
O3 Eu2 O11 66.0(5) 3_676 3_676 ?
O3 Eu2 O11 114.0(5) 3_676 . ?
O3 Eu2 O13 60.3(5) . 3_676 ?
O3 Eu2 O13 119.7(5) 3_676 3_676 ?
O3 Eu2 O13 60.3(5) 3_676 . ?
O3 Eu2 O13 119.8(5) . . ?
O10 Eu2 O10 180.0 3_676 . ?
O10 Eu2 O12 53.5(7) . . ?
O10 Eu2 O12 126.5(7) 3_676 . ?
O12 Eu2 O12 180.0 3_676 . ?
O11 Eu2 O10 37.8(6) 3_676 3_676 ?
O11 Eu2 O10 142.2(6) . 3_676 ?
O11 Eu2 O12 36.3(4) 3_676 3_676 ?
O11 Eu2 O12 143.7(4) . 3_676 ?
O11 Eu2 O11 180.0(8) . 3_676 ?
O11 Eu2 O13 126.2(6) 3_676 . ?
O11 Eu2 O13 53.8(6) 3_676 3_676 ?
O11 Eu2 O13 126.2(6) . 3_676 ?
O11 Eu2 O13 53.8(6) . . ?
O13 Eu2 O10 139.3(5) . 3_676 ?
O13 Eu2 O10 40.7(5) 3_676 3_676 ?
O13 Eu2 O12 34.2(5) 3_676 3_676 ?
O13 Eu2 O12 145.8(5) . 3_676 ?
O13 Eu2 O13 180.0 3_676 . ?
N5 Ru2 N4 79.7(2) . . ?
N5 Ru2 N3 101.7(2) . . ?
N5 Ru2 N1 99.9(2) . . ?
N5 Ru2 N6 79.0(2) . . ?
N4 Ru2 N3 97.5(2) . . ?
N1 Ru2 N4 85.1(2) . . ?
N1 Ru2 N3 158.3(2) . . ?
N1 Ru2 N6 96.3(2) . . ?
N6 Ru2 N4 158.6(2) . . ?
N6 Ru2 N3 89.0(2) . . ?
N2 Ru2 N5 177.3(2) . . ?
N2 Ru2 N4 97.6(2) . . ?
N2 Ru2 N3 78.6(2) . . ?
N2 Ru2 N1 79.7(2) . . ?
N2 Ru2 N6 103.7(2) . . ?
N12 Ru1 N10 103.6(2) . . ?
N12 Ru1 N13 78.3(2) . . ?
N12 Ru1 N8 176.7(2) . . ?
N12 Ru1 N9 98.6(2) . . ?
N12 Ru1 N11 80.0(2) . . ?
N10 Ru1 N13 94.6(2) . . ?
N10 Ru1 N9 157.8(2) . . ?
N10 Ru1 N11 88.9(2) . . ?
N8 Ru1 N10 78.8(2) . . ?
N8 Ru1 N13 103.9(2) . . ?
N8 Ru1 N9 79.0(2) . . ?
N8 Ru1 N11 97.9(2) . . ?
N9 Ru1 N13 90.5(2) . . ?
N9 Ru1 N11 94.4(2) . . ?
N11 Ru1 N13 158.2(2) . . ?
Eu1 O15 Eu1 127.64(17) 2_745 . ?
C72 O15 Eu1 86.9(4) . . ?
C72 O15 Eu1 129.6(4) . 2_745 ?
C1 O8 Eu1 146.2(4) . . ?
C66 O2 Eu1 151.5(4) . 2_645 ?
C66 O1 Eu1 140.7(4) . 1_445 ?
C1 O7 Eu1 134.1(4) . 2_755 ?
N14 O16 Eu1 97.7(5) . . ?
C72 O14 Eu1 99.5(4) . . ?
N14 O2AA Eu1 94.0(4) . . ?
C37 N5 Ru2 117.8(4) . . ?
C36 N5 Ru2 119.7(4) . . ?
C36 N5 C37 122.5(5) . . ?
C4 N12 Ru1 119.8(4) . . ?
C4 N12 C5 121.2(5) . . ?
C5 N12 Ru1 118.6(4) . . ?
C45 N4 Ru2 112.4(4) . . ?
C49 N4 Ru2 128.2(5) . . ?
C49 N4 C45 118.8(6) . . ?
C54 N3 Ru2 114.1(4) . . ?
C50 N3 Ru2 127.5(4) . . ?
C50 N3 C54 118.5(6) . . ?
O16 N14 Eu1 56.7(3) . . ?
O2AA N14 Eu1 61.4(3) . . ?
O2AA N14 O16 117.7(6) . . ?
O2AA N14 O18 123.6(6) . . ?
O18 N14 Eu1 173.8(5) . . ?
O18 N14 O16 118.6(6) . . ?
O2 C66 O1 128.0(6) . . ?
O2 C66 C62 115.8(6) . . ?
O1 C66 C62 116.1(6) . . ?
C59 N1 Ru2 113.4(4) . . ?
C55 N1 Ru2 126.7(5) . . ?
C55 N1 C59 118.7(6) . . ?
C40 N6 Ru2 113.9(4) . . ?
C44 N6 Ru2 129.0(5) . . ?
C44 N6 C40 117.1(6) . . ?
C17 N10 Ru1 127.4(5) . . ?
C17 N10 C21 118.0(6) . . ?
C21 N10 Ru1 114.6(5) . . ?
C12 N13 Ru1 113.3(4) . . ?
C16 N13 Ru1 127.5(5) . . ?
C16 N13 C12 119.2(6) . . ?
C60 N2 Ru2 120.0(4) . . ?
C60 N2 C65 121.7(5) . . ?
C65 N2 Ru2 118.1(4) . . ?
O8 C1 O7 125.2(6) . . ?
O8 C1 C2 118.3(5) . . ?
O7 C1 C2 116.4(5) . . ?
C31 N8 Ru1 118.7(4) . . ?
C27 N8 Ru1 119.3(4) . . ?
C27 N8 C31 121.9(5) . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.0(6) . . ?
C2 C3 H3 121.0 . . ?
C26 N9 Ru1 113.9(4) . . ?
C22 N9 Ru1 126.9(5) . . ?
C22 N9 C26 119.1(6) . . ?
C62 C61 H61 120.8 . . ?
C62 C61 C60 118.4(6) . . ?
C60 C61 H61 120.8 . . ?
N12 C4 C3 121.1(6) . . ?
N12 C4 C12 112.2(6) . . ?
C3 C4 C12 126.6(6) . . ?
C61 C62 C66 120.3(6) . . ?
C61 C62 C64 120.2(6) . . ?
C64 C62 C66 119.4(6) . . ?
O15 C72 Eu1 67.7(3) . . ?
O14 C72 Eu1 56.0(4) . . ?
O14 C72 O15 122.8(6) . . ?
N2 C60 C61 120.5(6) . . ?
N2 C60 C54 113.3(5) . . ?
C61 C60 C54 126.1(6) . . ?
N3 C54 C60 114.0(5) . . ?
C53 C54 N3 120.9(6) . . ?
C53 C54 C60 125.1(6) . . ?
C7 N11 Ru1 112.8(4) . . ?
C11 N11 Ru1 129.5(5) . . ?
C11 N11 C7 117.4(6) . . ?
C62 C64 H64 120.4 . . ?
C65 C64 C62 119.2(6) . . ?
C65 C64 H64 120.4 . . ?
N4 C45 C37 115.5(6) . . ?
N4 C45 C46 120.0(6) . . ?
C46 C45 C37 124.5(6) . . ?
N5 C37 C45 113.7(5) . . ?
N5 C37 C38 118.8(6) . . ?
C38 C37 C45 127.5(6) . . ?
C3 C2 C1 118.3(5) . . ?
C6 C2 C1 121.5(6) . . ?
C6 C2 C3 120.1(5) . . ?
N2 C65 C64 119.9(6) . . ?
N2 C65 C59 112.5(5) . . ?
C64 C65 C59 127.5(6) . . ?
N12 C5 C7 112.8(5) . . ?
N12 C5 C6 120.4(6) . . ?
C6 C5 C7 126.8(6) . . ?
N11 C7 C5 115.4(6) . . ?
C8 C7 N11 120.5(6) . . ?
C8 C7 C5 124.1(6) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.5(6) . . ?
N4 C49 H49 118.7 . . ?
N4 C49 C48 122.6(6) . . ?
C48 C49 H49 118.7 . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
N5 C36 C35 119.5(6) . . ?
N5 C36 C40 112.6(6) . . ?
C35 C36 C40 127.9(6) . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C39 119.8(6) . . ?
C39 C35 H35 120.1 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(6) . . ?
C39 C38 H38 120.4 . . ?
N13 C12 C4 115.9(6) . . ?
N13 C12 C13 120.6(6) . . ?
C13 C12 C4 123.5(6) . . ?
N3 C50 H50 119.3 . . ?
N3 C50 C51 121.5(6) . . ?
C51 C50 H50 119.3 . . ?
N1 C59 C65 115.6(6) . . ?
N1 C59 C58 121.4(6) . . ?
C58 C59 C65 122.9(6) . . ?
C35 C39 C38 120.1(6) . . ?
C35 C39 C33 119.5(6) . . ?
C38 C39 C33 120.4(6) . . ?
C30 C29 C32 119.4(6) . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 C32 120.5(6) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
N10 C17 H17 118.6 . . ?
N10 C17 C18 122.9(6) . . ?
C18 C17 H17 118.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(6) . . ?
C47 C46 H46 120.1 . . ?
N8 C31 C21 113.1(5) . . ?
N8 C31 C30 118.9(6) . . ?
C30 C31 C21 127.8(6) . . ?
N10 C21 C31 114.6(6) . . ?
C20 C21 N10 121.5(6) . . ?
C20 C21 C31 123.9(6) . . ?
N13 C16 H16 119.2 . . ?
N13 C16 C15 121.6(6) . . ?
C15 C16 H16 119.2 . . ?
N8 C27 C26 112.2(6) . . ?
N8 C27 C28 119.8(6) . . ?
C28 C27 C26 128.0(6) . . ?
C32 O6 Eu2 149.8(5) . . ?
N6 C40 C36 114.6(6) . . ?
C41 C40 N6 121.5(6) . . ?
C41 C40 C36 123.8(7) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(7) . . ?
C19 C18 H18 120.5 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.5(6) . . ?
C50 C51 H51 119.7 . . ?
N9 C26 C27 115.3(6) . . ?
N9 C26 C25 121.3(6) . . ?
C25 C26 C27 123.3(6) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
N6 C44 H44 118.6 . . ?
N6 C44 C43 122.8(7) . . ?
C43 C44 H44 118.6 . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.1(6) . . ?
C47 C48 H48 120.4 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.5(7) . . ?
C48 C47 H47 120.3 . . ?
C29 C30 C31 119.0(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(7) . . ?
C20 C19 H19 120.6 . . ?
C59 C58 H58 120.3 . . ?
C59 C58 C57 119.4(7) . . ?
C57 C58 H58 120.3 . . ?
N9 C22 H22 119.2 . . ?
N9 C22 C23 121.5(7) . . ?
C23 C22 H22 119.2 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O4 C33 C39 119.6(7) . . ?
O4 C33 O3 125.4(7) . . ?
O3 C33 C39 114.9(6) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(7) . . ?
C42 C41 H41 120.3 . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 H42 120.4 . . ?
N1 C55 H55 118.7 . . ?
N1 C55 C56 122.6(7) . . ?
C56 C55 H55 118.7 . . ?
C13 C14 H14 121.8 . . ?
C15 C14 C13 116.3(7) . . ?
C15 C14 H14 121.8 . . ?
C58 C57 H57 120.5 . . ?
C56 C57 C58 119.0(7) . . ?
C56 C57 H57 120.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.8 . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O5 C32 C29 117.6(7) . . ?
O5 C32 O6 126.6(7) . . ?
O6 C32 C29 115.7(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(7) . . ?
N11 C11 C10 123.5(7) . . ?
N11 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.7(7) . . ?
C57 C56 H56 120.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 H9 120.4 . . ?
C33 O3 Eu2 152.4(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0(7) . . ?
C42 C43 H43 120.0 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.5(7) . . ?
C24 C25 H25 120.3 . . ?
C23 C24 C25 118.2(8) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
O9 N7 Eu2 176.7(14) . . ?
O9 N7 O10 116.2(16) . . ?
O9 N7 O11 124.5(13) . . ?
O9 N7 O13 120.1(11) . . ?
O10 N7 Eu2 61.0(8) . . ?
O12 N7 Eu2 61.7(8) . . ?
O12 N7 O9 121.2(17) . . ?
O12 N7 O10 122.6(13) . . ?
O11 N7 Eu2 56.9(8) . . ?
O13 N7 Eu2 58.7(7) . . ?
O13 N7 O11 115.3(11) . . ?
N7 O10 Eu2 90.7(10) . . ?
N7 O12 Eu2 93.1(11) . . ?
N7 O11 Eu2 95.6(11) . . ?
N7 O13 Eu2 95.0(8) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.057 -0.006 3644 1292 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.130
_oxdiff_exptl_absorpt_empirical_full_min 0.928
_exptl_crystal_recrystallization_method 'solvothermal methods'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_yb-ru
_database_code_depnum_ccdc_archive 'CCDC 2024245'
loop_
_audit_author_name
_audit_author_address
'Debiao Huo'
;Guangzhou University
China
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Yb-Ru
_chemical_formula_moiety         'C65 H40 N14 O15.9 Ru2 Yb1.5, C3 H7 N O'
_chemical_formula_sum            'C68 H47 N15 O16.90 Ru2 Yb1.50'
_chemical_formula_weight         1806.34
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.7189(11)
_cell_length_b                   8.5682(3)
_cell_length_c                   41.983(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.345(5)
_cell_angle_gamma                90
_cell_volume                     8797.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11560
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7530
_cell_measurement_theta_min      2.5620
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    6.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3553
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            62139
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.731
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  94.00   1.00    1.00    --   40.98-125.00 120.00   64
  2  ω     29.00  55.00   1.00    1.00    --   40.98-125.00   0.00   26
  3  ω     23.00  52.00   1.00    1.00    --   40.98-125.00  30.00   29
  4  ω     35.00 131.00   1.00    2.00    --  106.95 -45.00  90.00   96
  5  ω     79.00 167.00   1.00    2.00    --  106.95  30.00  30.00   88
  6  ω    100.00 126.00   1.00    2.00    --  106.95 125.00  90.00   26
  7  ω     90.00 165.00   1.00    2.00    --  106.95  45.00  90.00   75
  8  ω    144.00 173.00   1.00    2.00    --  106.95 125.00 -30.00   29
  9  ω    153.00 178.00   1.00    2.00    --  106.95  61.00-120.00   25
 10  ω     85.00 150.00   1.00    2.00    --  106.95  30.00-180.00   65
 11  ω     82.00 134.00   1.00    2.00    --  106.95  61.00-120.00   52
 12  ω     44.00 117.00   1.00    2.00    --  106.95 -61.00 -30.00   73
 13  ω     66.00 101.00   1.00    2.00    --  106.95 -94.00 -60.00   35
 14  ω     34.00 105.00   1.00    2.00    --  106.95 -45.00-120.00   71
 15  ω     39.00 118.00   1.00    2.00    --  106.95-125.00 -60.00   79
 16  ω     82.00 117.00   1.00    2.00    --  106.95-125.00  90.00   35
 17  ω     44.00 107.00   1.00    2.00    --  106.95 -94.00 120.00   63
 18  ω     38.00  65.00   1.00    2.00    --  106.95-125.00  90.00   27
 19  ω    -93.00  -8.00   1.00    1.00    --  -40.98 125.00-150.00   85
 20  ω   -115.00 -37.00   1.00    1.00    --  -40.98 -37.00  60.00   78
 21  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -19.00 120.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519159000
_diffrn_orient_matrix_UB_12      -0.0834892000
_diffrn_orient_matrix_UB_13      0.0163120000
_diffrn_orient_matrix_UB_21      0.0059028000
_diffrn_orient_matrix_UB_22      -0.0811230000
_diffrn_orient_matrix_UB_23      -0.0320711000
_diffrn_orient_matrix_UB_31      0.0352278000
_diffrn_orient_matrix_UB_32      0.1368829000
_diffrn_orient_matrix_UB_33      -0.0090267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13338
_reflns_number_total             17439
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         17439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+13.2742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C64(H64), C51(H51), C45(H45), C5(H5), C48(H48), C62(H62), C53(H53),
 C26(H26), C25(H25), C35(H35), C61(H61), C13(H13), C19(H19), C8(H8), C22(H22),
 C38(H38), C27(H27), C43(H43), C24(H24), C40(H40), C59(H59), C63(H63), C32(H32),
  C16(H16), C46(H46), C47(H47), C56(H56), C11(H11), C15(H15), C29(H29),
 C31(H31), C14(H14), C42(H42), C57(H57), C58(H58), C41(H41), C10(H10), C9(H9),
 C30(H30), C68(H68)
2.b Idealised Me refined as rotating group:
 C67(H67a,H67b,H67c), C66(H66a,H66b,H66c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb -0.02150(2) 0.32366(4) 0.73008(2) 0.02137(9) Uani 1 1 d . . . . .
Yb2 Yb 0.500000 0.500000 0.500000 0.02997(13) Uani 1 2 d S T P B .
Ru1 Ru 0.22593(2) 0.54110(5) 0.61497(2) 0.02651(12) Uani 1 1 d . . . . .
Ru2 Ru 0.69607(2) -0.05268(6) 0.65223(2) 0.02502(11) Uani 1 1 d . . . . .
O12 O 0.00210(17) 0.4942(5) 0.77367(11) 0.0275(9) Uani 1 1 d . . . . .
O1 O 0.02465(18) 0.5115(5) 0.70950(11) 0.0269(9) Uani 1 1 d . . . . .
O8 O 0.93972(17) -0.2500(5) 0.74334(12) 0.0299(10) Uani 1 1 d . . . . .
O2 O 0.06891(18) 0.7183(5) 0.73274(11) 0.0274(10) Uani 1 1 d . . . . .
O9 O -0.09741(18) 0.1957(5) 0.69996(12) 0.0315(10) Uani 1 1 d . . . . .
O7 O 0.90968(17) -0.4903(5) 0.72763(12) 0.0271(9) Uani 1 1 d . . . . .
O13 O -0.01975(19) 0.6739(5) 0.80777(12) 0.0313(10) Uani 1 1 d . . . . .
N8 N 0.6343(2) 0.0441(6) 0.62372(13) 0.0258(11) Uani 1 1 d . . . . .
N2 N 0.1797(2) 0.5530(6) 0.64976(14) 0.0263(11) Uani 1 1 d . . . . .
N4 N 0.1703(2) 0.6278(6) 0.57754(15) 0.0310(12) Uani 1 1 d . . . . .
N1 N 0.1885(2) 0.3245(6) 0.61057(14) 0.0306(12) Uani 1 1 d . . . . .
O10 O -0.0688(2) 0.3753(6) 0.67177(13) 0.0404(12) Uani 1 1 d . . . . .
N10 N 0.7231(2) 0.1304(6) 0.68309(13) 0.0266(11) Uani 1 1 d . . . . .
N6 N 0.2990(2) 0.4527(6) 0.63834(14) 0.0271(12) Uani 1 1 d . . . . .
N7 N 0.6328(2) -0.0930(7) 0.67840(14) 0.0308(12) Uani 1 1 d . . . . .
N9 N 0.7348(2) 0.0169(6) 0.61426(14) 0.0286(12) Uani 1 1 d . . . . .
N12 N 0.6951(2) -0.2717(7) 0.63166(14) 0.0317(12) Uani 1 1 d . . . . .
O4 O 0.3498(2) 0.6347(7) 0.47971(13) 0.0479(15) Uani 1 1 d . . . . .
N11 N 0.7605(2) -0.1474(6) 0.67898(13) 0.0253(11) Uani 1 1 d . . . . .
N5 N 0.2706(2) 0.5419(6) 0.57937(14) 0.0267(11) Uani 1 1 d . . . . .
O6 O 0.4620(2) 0.2940(9) 0.57554(14) 0.0591(19) Uani 1 1 d . . . . .
N13 N -0.1037(2) 0.2723(7) 0.67463(15) 0.0335(13) Uani 1 1 d . . . . .
O11 O -0.1423(2) 0.2467(7) 0.65248(15) 0.0514(15) Uani 1 1 d . . . . .
N3 N 0.2473(2) 0.7598(7) 0.63401(15) 0.0313(13) Uani 1 1 d . . . . .
C52 C 0.7908(3) -0.0601(7) 0.70161(14) 0.0237(12) Uani 1 1 d . . . . .
C49 C 0.9056(3) -0.3452(7) 0.72962(16) 0.0261(13) Uani 1 1 d . . . . .
C3 C 0.1071(3) 0.4475(7) 0.67449(16) 0.0259(13) Uani 1 1 d . . . . .
H3 H 0.082616 0.367212 0.676622 0.031 Uiso 1 1 calc R . . . .
C64 C 0.6996(3) 0.2708(8) 0.68478(16) 0.0289(14) Uani 1 1 d . . . . .
H64 H 0.668414 0.293670 0.670324 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1452(3) 0.4344(7) 0.65352(17) 0.0273(14) Uani 1 1 d . . . . .
C50 C 0.8528(2) -0.2746(7) 0.71244(15) 0.0232(12) Uani 1 1 d . . . . .
C60 C 0.7693(2) 0.0976(7) 0.70478(14) 0.0223(12) Uani 1 1 d . . . . .
C1 C 0.0632(2) 0.6048(7) 0.71335(15) 0.0219(12) Uani 1 1 d . . . . .
C51 C 0.8387(2) -0.1225(7) 0.71844(15) 0.0238(12) Uani 1 1 d . . . . .
H51 H 0.860912 -0.062445 0.733511 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1066(3) 0.5846(7) 0.69232(14) 0.0214(12) Uani 1 1 d . . . . .
C45 C 0.7161(3) 0.1001(9) 0.55887(17) 0.0341(15) Uani 1 1 d . . . . .
H45 H 0.691450 0.137137 0.541677 0.041 Uiso 1 1 calc R . . . .
C6 C 0.1803(2) 0.6855(7) 0.66689(16) 0.0244(12) Uani 1 1 d . . . . .
C44 C 0.6995(3) 0.0711(8) 0.58829(16) 0.0282(14) Uani 1 1 d . . . . .
C5 C 0.1440(3) 0.7028(7) 0.68883(16) 0.0254(13) Uani 1 1 d . . . . .
H5 H 0.144491 0.793048 0.701179 0.030 Uiso 1 1 calc R . . . .
C55 C 0.7393(3) -0.3612(7) 0.64365(16) 0.0271(13) Uani 1 1 d . . . . .
C54 C 0.7750(3) -0.2937(7) 0.67148(15) 0.0244(12) Uani 1 1 d . . . . .
C7 C 0.2205(3) 0.7981(7) 0.65950(17) 0.0274(14) Uani 1 1 d . . . . .
C48 C 0.7871(3) -0.0043(9) 0.61030(19) 0.0351(15) Uani 1 1 d . . . . .
H48 H 0.811476 -0.038768 0.627870 0.042 Uiso 1 1 calc R . . . .
C28 C 0.1915(3) 0.6491(8) 0.54932(18) 0.0320(15) Uani 1 1 d . . . . .
C37 C 0.6433(3) 0.1004(8) 0.59496(15) 0.0273(13) Uani 1 1 d . . . . .
C62 C 0.7672(3) 0.3513(8) 0.72822(17) 0.0334(15) Uani 1 1 d . . . . .
H62 H 0.782291 0.425747 0.743046 0.040 Uiso 1 1 calc R . . . .
C65 C -0.0225(3) 0.5383(7) 0.79653(16) 0.0261(13) Uani 1 1 d . . . . .
C53 C 0.8213(3) -0.3613(7) 0.68902(16) 0.0262(13) Uani 1 1 d . . . . .
H53 H 0.830907 -0.463602 0.684965 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3394(3) 0.4360(7) 0.61907(17) 0.0294(14) Uani 1 1 d . . . . .
C26 C 0.3611(3) 0.3554(8) 0.68228(18) 0.0349(16) Uani 1 1 d . . . . .
H26 H 0.368106 0.329646 0.704010 0.042 Uiso 1 1 calc R . . . .
C21 C 0.3228(3) 0.4907(7) 0.58516(17) 0.0289(14) Uani 1 1 d . . . . .
C36 C 0.5851(3) 0.0515(8) 0.63374(17) 0.0298(14) Uani 1 1 d . . . . .
C25 C 0.4008(3) 0.3320(9) 0.66237(18) 0.0347(15) Uani 1 1 d . . . . .
H25 H 0.434500 0.289041 0.670551 0.042 Uiso 1 1 calc R . . . .
C35 C 0.5431(3) 0.1282(9) 0.61496(17) 0.0340(16) Uani 1 1 d . . . . .
H35 H 0.509210 0.136340 0.621991 0.041 Uiso 1 1 calc R . . . .
C12 C 0.1513(3) 0.3012(7) 0.63193(18) 0.0300(14) Uani 1 1 d . . . . .
C61 C 0.7915(3) 0.2070(8) 0.72658(16) 0.0271(13) Uani 1 1 d . . . . .
H61 H 0.823298 0.183776 0.740462 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1225(3) 0.1632(8) 0.6322(2) 0.0387(17) Uani 1 1 d . . . . .
H13 H 0.098201 0.148800 0.646931 0.046 Uiso 1 1 calc R . . . .
C20 C 0.2488(3) 0.6017(8) 0.55050(17) 0.0313(14) Uani 1 1 d . . . . .
C19 C 0.2815(3) 0.6152(9) 0.52645(19) 0.0370(17) Uani 1 1 d . . . . .
H19 H 0.267290 0.657201 0.506556 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2330(3) 0.9338(8) 0.6767(2) 0.0402(18) Uani 1 1 d . . . . .
H8 H 0.215555 0.958024 0.694283 0.048 Uiso 1 1 calc R . . . .
C34 C 0.5505(3) 0.1934(9) 0.58581(18) 0.0334(16) Uani 1 1 d . . . . .
C18 C 0.3352(3) 0.5660(10) 0.53218(18) 0.0379(17) Uani 1 1 d . . . . .
C39 C 0.5835(3) -0.0293(8) 0.66478(17) 0.0322(15) Uani 1 1 d . . . . .
C22 C 0.3557(3) 0.5030(8) 0.56172(17) 0.0328(15) Uani 1 1 d . . . . .
H22 H 0.391804 0.469056 0.565697 0.039 Uiso 1 1 calc R . . . .
C38 C 0.6021(3) 0.1781(8) 0.57517(16) 0.0305(14) Uani 1 1 d . . . . .
H38 H 0.608205 0.218926 0.555474 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3114(3) 0.4172(8) 0.66925(17) 0.0340(16) Uani 1 1 d . . . . .
H27 H 0.285343 0.434945 0.682753 0.041 Uiso 1 1 calc R . . . .
C43 C 0.6345(3) -0.1706(9) 0.70591(18) 0.0394(17) Uani 1 1 d . . . . .
H43 H 0.667777 -0.212303 0.715317 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3894(3) 0.3734(9) 0.63034(18) 0.0367(16) Uani 1 1 d . . . . .
H24 H 0.415327 0.359032 0.616626 0.044 Uiso 1 1 calc R . . . .
C40 C 0.5372(3) -0.0451(10) 0.6789(2) 0.044(2) Uani 1 1 d . . . . .
H40 H 0.504293 -0.001501 0.669553 0.053 Uiso 1 1 calc R . . . .
C59 C 0.6610(3) -0.3229(9) 0.60578(18) 0.0406(17) Uani 1 1 d . . . . .
H59 H 0.629803 -0.265194 0.598479 0.049 Uiso 1 1 calc R . . . .
C63 C 0.7197(3) 0.3825(9) 0.70711(18) 0.0356(15) Uani 1 1 d . . . . .
H63 H 0.701711 0.477391 0.708020 0.043 Uiso 1 1 calc R . . . .
C32 C 0.1175(3) 0.6671(9) 0.5783(2) 0.0383(17) Uani 1 1 d . . . . .
H32 H 0.102529 0.650550 0.597095 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1955(3) 0.2089(8) 0.59021(19) 0.0383(18) Uani 1 1 d . . . . .
H16 H 0.220171 0.222998 0.575727 0.046 Uiso 1 1 calc R . . . .
C46 C 0.7703(3) 0.0730(9) 0.55544(18) 0.0371(16) Uani 1 1 d . . . . .
H46 H 0.782103 0.088947 0.535630 0.045 Uiso 1 1 calc R . . . .
C47 C 0.8070(3) 0.0221(9) 0.5817(2) 0.0424(18) Uani 1 1 d . . . . .
H47 H 0.843744 0.006294 0.579966 0.051 Uiso 1 1 calc R . . . .
C56 C 0.7504(3) -0.4983(8) 0.6289(2) 0.0386(16) Uani 1 1 d . . . . .
H56 H 0.780135 -0.559041 0.637415 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2854(3) 0.8576(8) 0.6257(2) 0.0399(19) Uani 1 1 d . . . . .
H11 H 0.303084 0.830668 0.608362 0.048 Uiso 1 1 calc R . . . .
C17 C 0.3710(3) 0.5836(10) 0.5055(2) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.1678(3) 0.0707(9) 0.5898(2) 0.0448(19) Uani 1 1 d . . . . .
H15 H 0.174232 -0.007606 0.575496 0.054 Uiso 1 1 calc R . . . .
C29 C 0.1602(3) 0.7083(9) 0.5228(2) 0.0400(17) Uani 1 1 d . . . . .
H29 H 0.174860 0.720682 0.503760 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0855(3) 0.7303(9) 0.5523(2) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.049685 0.759585 0.553681 0.055 Uiso 1 1 calc R . . . .
C14 C 0.1302(4) 0.0473(9) 0.6107(2) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.110369 -0.045209 0.610234 0.055 Uiso 1 1 calc R . . . .
C42 C 0.5892(4) -0.1923(11) 0.7212(2) 0.049(2) Uani 1 1 d . . . . .
H42 H 0.591600 -0.249130 0.740211 0.059 Uiso 1 1 calc R . . . .
C33 C 0.5063(3) 0.2830(12) 0.5656(2) 0.051(2) Uani 1 1 d . . . . .
C57 C 0.7170(4) -0.5456(9) 0.6012(2) 0.048(2) Uani 1 1 d . . . . .
H57 H 0.725199 -0.634986 0.590213 0.057 Uiso 1 1 calc R . . . .
C58 C 0.6708(4) -0.4562(11) 0.5900(2) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.646996 -0.487617 0.571954 0.064 Uiso 1 1 calc R . . . .
C41 C 0.5406(4) -0.1274(13) 0.7075(2) 0.062(3) Uani 1 1 d . . . . .
H41 H 0.509696 -0.138948 0.717499 0.075 Uiso 1 1 calc R . . . .
C10 C 0.2992(4) 0.9940(9) 0.6412(3) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.325751 1.058914 0.634824 0.071 Uiso 1 1 calc R . . . .
C9 C 0.2723(4) 1.0342(10) 0.6673(3) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.280533 1.127474 0.678218 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1063(3) 0.7503(12) 0.5241(2) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.084648 0.791324 0.506021 0.067 Uiso 1 1 calc R . . . .
N15 N -0.0337(6) 0.8478(17) 0.6384(3) 0.113(4) Uani 1 1 d . . . A 2
C67 C -0.0335(8) 0.997(2) 0.6195(6) 0.148(9) Uani 1 1 d . . . A 2
H67A H -0.067818 1.007913 0.605684 0.222 Uiso 1 1 calc GR . . A 2
H67B H -0.004370 0.993715 0.606656 0.222 Uiso 1 1 calc GR . . A 2
H67C H -0.028203 1.083557 0.634038 0.222 Uiso 1 1 calc GR . . A 2
C66 C -0.0734(7) 0.798(2) 0.6545(4) 0.147(9) Uani 1 1 d . . . A 2
H66A H -0.060881 0.803804 0.677258 0.221 Uiso 1 1 calc GR . . A 2
H66B H -0.082493 0.691869 0.648691 0.221 Uiso 1 1 calc GR . . A 2
H66C H -0.105130 0.862599 0.649271 0.221 Uiso 1 1 calc GR . . A 2
C68 C 0.0041(5) 0.7549(14) 0.6382(3) 0.066(3) Uani 1 1 d . . . A 2
H68 H 0.001295 0.659898 0.648525 0.079 Uiso 1 1 calc R . . A 2
O17 O 0.0419(4) 0.7749(11) 0.6265(2) 0.092(3) Uani 1 1 d . . . A 2
O3AA O 0.4250(4) 0.5776(13) 0.5175(2) 0.031(3) Uiso 0.56(3) 1 d . . . B 2
O0AA O 0.5248(8) 0.390(3) 0.5476(4) 0.035(6) Uani 0.44(5) 1 d . . . B 1
O1AA O 0.4263(7) 0.337(2) 0.4746(5) 0.073(7) Uani 0.45(3) 1 d . . . B 1
O5AA O 0.5095(8) 0.287(2) 0.4631(5) 0.067(8) Uani 0.38(2) 1 d . . . B 1
O14 O 0.4582(6) 0.3941(16) 0.4500(3) 0.043(5) Uani 0.41(2) 1 d . . . B 2
O15 O 0.4761(6) 0.234(2) 0.4903(4) 0.091(8) Uani 0.52(3) 1 d . . . B 2
N14 N 0.4575(5) 0.2599(13) 0.4602(3) 0.080(3) Uani 1 1 d . . . . .
O16 O 0.4371(6) 0.1457(11) 0.4420(3) 0.171(7) Uani 1 1 d . . . . .
O3 O 0.4129(4) 0.5082(14) 0.5090(2) 0.028(4) Uiso 0.50(3) 1 d . . . B 1
O5 O 0.5129(5) 0.307(3) 0.5352(5) 0.054(7) Uani 0.64(5) 1 d . . . 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
Yb1 O12 2.871(5) 2_546 ?
Yb1 O12 2.349(5) . ?
Yb1 O1 2.219(4) . ?
Yb1 O8 2.253(4) 2_656 ?
Yb1 O2 2.271(4) 2_546 ?
Yb1 O9 2.373(5) . ?
Yb1 O7 2.323(4) 1_465 ?
Yb1 O13 2.383(4) 2_546 ?
Yb1 O10 2.593(6) . ?
Yb1 N13 2.893(6) . ?
Yb1 C65 2.960(6) 2_546 ?
Yb2 O3AA 2.194(9) 3_666 ?
Yb2 O3AA 2.194(9) . ?
Yb2 O0AA 2.215(13) . ?
Yb2 O0AA 2.215(13) 3_666 ?
Yb2 O14 2.381(13) 3_666 ?
Yb2 O14 2.381(13) . ?
Yb2 O15 2.374(19) 3_666 ?
Yb2 O15 2.374(19) . ?
Yb2 O3 2.241(9) 3_666 ?
Yb2 O3 2.241(9) . ?
Yb2 O5 2.212(10) . ?
Yb2 O5 2.212(10) 3_666 ?
Ru1 N2 1.983(5) . ?
Ru1 N4 2.070(6) . ?
Ru1 N1 2.071(6) . ?
Ru1 N6 2.070(6) . ?
Ru1 N5 1.983(5) . ?
Ru1 N3 2.075(6) . ?
Ru2 N8 1.980(5) . ?
Ru2 N10 2.082(6) . ?
Ru2 N7 2.067(6) . ?
Ru2 N9 2.063(6) . ?
Ru2 N12 2.064(6) . ?
Ru2 N11 1.985(5) . ?
O12 C65 1.266(8) . ?
O1 C1 1.236(8) . ?
O8 C49 1.252(8) . ?
O2 C1 1.263(8) . ?
O9 N13 1.240(8) . ?
O7 C49 1.250(8) . ?
O13 C65 1.252(8) . ?
N8 C37 1.349(8) . ?
N8 C36 1.345(8) . ?
N2 C4 1.351(8) . ?
N2 C6 1.343(8) . ?
N4 C28 1.376(9) . ?
N4 C32 1.353(9) . ?
N1 C12 1.388(8) . ?
N1 C16 1.336(9) . ?
O10 N13 1.252(8) . ?
N10 C64 1.343(8) . ?
N10 C60 1.381(8) . ?
N6 C23 1.380(8) . ?
N6 C27 1.325(9) . ?
N7 C39 1.382(9) . ?
N7 C43 1.328(9) . ?
N9 C44 1.375(8) . ?
N9 C48 1.340(9) . ?
N12 C55 1.369(9) . ?
N12 C59 1.347(9) . ?
O4 C17 1.216(9) . ?
N11 C52 1.348(8) . ?
N11 C54 1.353(8) . ?
N5 C21 1.351(8) . ?
N5 C20 1.354(9) . ?
O6 C33 1.229(9) . ?
N13 O11 1.251(8) . ?
N3 C7 1.378(8) . ?
N3 C11 1.344(8) . ?
C52 C60 1.466(8) . ?
C52 C51 1.394(9) . ?
C49 C50 1.521(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C3 C2 1.394(8) . ?
C64 H64 0.9300 . ?
C64 C63 1.381(10) . ?
C4 C12 1.479(9) . ?
C50 C51 1.381(9) . ?
C50 C53 1.380(9) . ?
C60 C61 1.368(9) . ?
C1 C2 1.496(8) . ?
C51 H51 0.9300 . ?
C2 C5 1.393(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.380(9) . ?
C45 C46 1.389(10) . ?
C6 C5 1.385(8) . ?
C6 C7 1.450(8) . ?
C44 C37 1.476(9) . ?
C5 H5 0.9300 . ?
C55 C54 1.476(9) . ?
C55 C56 1.375(10) . ?
C54 C53 1.396(9) . ?
C7 C8 1.380(10) . ?
C48 H48 0.9300 . ?
C48 C47 1.383(11) . ?
C28 C20 1.466(9) . ?
C28 C29 1.360(11) . ?
C37 C38 1.387(9) . ?
C62 H62 0.9300 . ?
C62 C61 1.380(9) . ?
C62 C63 1.391(10) . ?
C53 H53 0.9300 . ?
C23 C21 1.498(10) . ?
C23 C24 1.368(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.392(10) . ?
C26 C27 1.377(11) . ?
C21 C22 1.369(9) . ?
C36 C35 1.376(9) . ?
C36 C39 1.481(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.381(10) . ?
C12 C13 1.380(9) . ?
C61 H61 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.374(10) . ?
C20 C19 1.387(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(11) . ?
C34 C38 1.418(9) . ?
C34 C33 1.495(10) . ?
C18 C22 1.380(10) . ?
C18 C17 1.532(9) . ?
C39 C40 1.369(10) . ?
C22 H22 0.9300 . ?
C38 H38 0.9300 . ?
C27 H27 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.382(11) . ?
C24 H24 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.383(11) . ?
C59 H59 0.9300 . ?
C59 C58 1.359(12) . ?
C63 H63 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.364(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(11) . ?
C47 H47 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.384(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.358(11) . ?
C17 O3AA 1.357(12) . ?
C17 O3 1.210(12) . ?
C15 H15 0.9300 . ?
C15 C14 1.383(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.368(12) . ?
C14 H14 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.371(12) . ?
C33 O0AA 1.31(2) . ?
C33 O5 1.327(18) . ?
C57 H57 0.9300 . ?
C57 C58 1.399(13) . ?
C58 H58 0.9300 . ?
C41 H41 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.402(12) . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
N15 C67 1.502(19) . ?
N15 C66 1.341(17) . ?
N15 C68 1.227(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C68 H68 0.9300 . ?
C68 O17 1.131(13) . ?
O1AA N14 1.24(2) . ?
O5AA N14 1.30(2) . ?
O14 N14 1.229(16) . ?
O15 N14 1.30(2) . ?
N14 O16 1.297(13) . ?

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
O12 Yb1 O12 129.04(9) . 2_546 ?
O12 Yb1 O9 142.21(15) . . ?
O12 Yb1 O13 140.58(15) . 2_546 ?
O12 Yb1 O10 131.03(16) . . ?
O12 Yb1 N13 84.82(15) 2_546 . ?
O12 Yb1 N13 141.98(16) . . ?
O12 Yb1 C65 138.14(17) . 2_546 ?
O12 Yb1 C65 25.02(15) 2_546 2_546 ?
O1 Yb1 O12 76.62(16) . . ?
O1 Yb1 O12 126.31(14) . 2_546 ?
O1 Yb1 O8 85.48(18) . 2_656 ?
O1 Yb1 O2 154.40(17) . 2_546 ?
O1 Yb1 O9 122.60(17) . . ?
O1 Yb1 O7 84.23(16) . 1_465 ?
O1 Yb1 O13 80.61(16) . 2_546 ?
O1 Yb1 O10 72.27(17) . . ?
O1 Yb1 N13 97.92(17) . . ?
O1 Yb1 C65 102.37(17) . 2_546 ?
O8 Yb1 O12 66.84(15) 2_656 2_546 ?
O8 Yb1 O12 71.63(16) 2_656 . ?
O8 Yb1 O2 93.64(18) 2_656 2_546 ?
O8 Yb1 O9 135.87(16) 2_656 . ?
O8 Yb1 O7 144.38(17) 2_656 1_465 ?
O8 Yb1 O13 74.90(17) 2_656 2_546 ?
O8 Yb1 O10 139.88(17) 2_656 . ?
O8 Yb1 N13 146.19(16) 2_656 . ?
O8 Yb1 C65 66.62(18) 2_656 2_546 ?
O2 Yb1 O12 78.83(16) 2_546 . ?
O2 Yb1 O12 75.75(14) 2_546 2_546 ?
O2 Yb1 O9 74.67(18) 2_546 . ?
O2 Yb1 O7 81.70(16) 2_546 1_465 ?
O2 Yb1 O13 123.90(16) 2_546 2_546 ?
O2 Yb1 O10 120.65(17) 2_546 . ?
O2 Yb1 N13 96.91(18) 2_546 . ?
O2 Yb1 C65 100.70(17) 2_546 2_546 ?
O9 Yb1 O12 69.04(14) . 2_546 ?
O9 Yb1 O13 77.17(16) . 2_546 ?
O9 Yb1 O10 50.40(16) . . ?
O9 Yb1 N13 24.80(17) . . ?
O9 Yb1 C65 73.91(17) . 2_546 ?
O7 Yb1 O12 143.08(14) 1_465 2_546 ?
O7 Yb1 O12 72.83(16) 1_465 . ?
O7 Yb1 O9 77.06(16) 1_465 . ?
O7 Yb1 O13 136.17(17) 1_465 2_546 ?
O7 Yb1 O10 67.31(17) 1_465 . ?
O7 Yb1 N13 69.18(16) 1_465 . ?
O7 Yb1 C65 148.99(18) 1_465 2_546 ?
O13 Yb1 O12 48.95(14) 2_546 2_546 ?
O13 Yb1 O10 68.92(17) 2_546 . ?
O13 Yb1 N13 72.55(16) 2_546 . ?
O13 Yb1 C65 24.15(17) 2_546 2_546 ?
O10 Yb1 O12 99.90(15) . 2_546 ?
O10 Yb1 N13 25.65(17) . . ?
O10 Yb1 C65 85.67(18) . 2_546 ?
N13 Yb1 C65 79.87(18) . 2_546 ?
O3AA Yb2 O14 97.6(5) . . ?
O3AA Yb2 O14 82.4(5) 3_666 . ?
O3AA Yb2 O15 81.5(5) 3_666 . ?
O3AA Yb2 O15 98.5(5) . . ?
O3AA Yb2 O5 92.8(4) 3_666 3_666 ?
O3AA Yb2 O5 87.2(4) 3_666 . ?
O3AA Yb2 O5 92.8(4) . . ?
O3AA Yb2 O5 87.2(4) . 3_666 ?
O0AA Yb2 O0AA 180.0(5) . 3_666 ?
O0AA Yb2 O14 131.5(9) 3_666 3_666 ?
O0AA Yb2 O14 48.5(9) . 3_666 ?
O0AA Yb2 O15 77.1(9) 3_666 3_666 ?
O0AA Yb2 O15 102.9(9) . 3_666 ?
O0AA Yb2 O3 90.4(5) 3_666 3_666 ?
O0AA Yb2 O3 89.6(5) 3_666 . ?
O0AA Yb2 O3 90.4(5) . . ?
O0AA Yb2 O3 89.6(5) . 3_666 ?
O14 Yb2 O14 180.0 3_666 . ?
O15 Yb2 O14 125.7(5) 3_666 . ?
O15 Yb2 O14 54.3(5) . . ?
O15 Yb2 O15 180.0(9) 3_666 . ?
O3 Yb2 O14 98.3(5) . 3_666 ?
O3 Yb2 O14 81.7(5) 3_666 3_666 ?
O3 Yb2 O15 99.4(5) . 3_666 ?
O3 Yb2 O15 80.6(5) 3_666 3_666 ?
O3 Yb2 O3 180.0(9) . 3_666 ?
O5 Yb2 O14 107.8(9) . . ?
O5 Yb2 O14 72.2(9) 3_666 . ?
O5 Yb2 O15 126.5(9) 3_666 . ?
O5 Yb2 O15 53.5(9) . . ?
O5 Yb2 O5 180.0 . 3_666 ?
N2 Ru1 N4 98.7(2) . . ?
N2 Ru1 N1 79.3(2) . . ?
N2 Ru1 N6 103.1(2) . . ?
N2 Ru1 N5 176.6(2) . . ?
N2 Ru1 N3 79.1(2) . . ?
N4 Ru1 N1 90.8(2) . . ?
N4 Ru1 N6 158.3(2) . . ?
N4 Ru1 N3 94.1(2) . . ?
N1 Ru1 N3 158.3(2) . . ?
N6 Ru1 N1 93.6(2) . . ?
N6 Ru1 N3 89.6(2) . . ?
N5 Ru1 N4 78.9(2) . . ?
N5 Ru1 N1 103.1(2) . . ?
N5 Ru1 N6 79.3(2) . . ?
N5 Ru1 N3 98.6(2) . . ?
N8 Ru2 N10 102.2(2) . . ?
N8 Ru2 N7 79.3(2) . . ?
N8 Ru2 N9 79.4(2) . . ?
N8 Ru2 N12 99.6(2) . . ?
N8 Ru2 N11 176.9(2) . . ?
N7 Ru2 N10 89.7(2) . . ?
N9 Ru2 N10 96.9(2) . . ?
N9 Ru2 N7 158.6(2) . . ?
N9 Ru2 N12 85.3(2) . . ?
N12 Ru2 N10 158.2(2) . . ?
N12 Ru2 N7 96.1(2) . . ?
N11 Ru2 N10 78.3(2) . . ?
N11 Ru2 N7 103.8(2) . . ?
N11 Ru2 N9 97.5(2) . . ?
N11 Ru2 N12 79.9(2) . . ?
Yb1 O12 Yb1 126.41(18) . 2_556 ?
C65 O12 Yb1 81.4(3) . 2_556 ?
C65 O12 Yb1 133.2(4) . . ?
C1 O1 Yb1 148.0(4) . . ?
C49 O8 Yb1 155.0(4) . 2_646 ?
C1 O2 Yb1 136.8(4) . 2_556 ?
N13 O9 Yb1 101.8(4) . . ?
C49 O7 Yb1 138.2(4) . 1_645 ?
C65 O13 Yb1 104.7(4) . 2_556 ?
C37 N8 Ru2 118.5(4) . . ?
C36 N8 Ru2 118.9(4) . . ?
C36 N8 C37 122.6(6) . . ?
C4 N2 Ru1 119.2(4) . . ?
C6 N2 Ru1 118.4(4) . . ?
C6 N2 C4 122.1(5) . . ?
C28 N4 Ru1 114.0(4) . . ?
C32 N4 Ru1 127.5(5) . . ?
C32 N4 C28 118.5(7) . . ?
C12 N1 Ru1 113.6(4) . . ?
C16 N1 Ru1 128.6(4) . . ?
C16 N1 C12 117.8(6) . . ?
N13 O10 Yb1 90.7(4) . . ?
C64 N10 Ru2 127.2(5) . . ?
C64 N10 C60 118.1(6) . . ?
C60 N10 Ru2 114.7(4) . . ?
C23 N6 Ru1 114.5(5) . . ?
C27 N6 Ru1 127.6(5) . . ?
C27 N6 C23 117.8(6) . . ?
C39 N7 Ru2 113.8(4) . . ?
C43 N7 Ru2 127.9(5) . . ?
C43 N7 C39 118.2(6) . . ?
C44 N9 Ru2 113.5(4) . . ?
C48 N9 Ru2 128.4(5) . . ?
C48 N9 C44 117.4(6) . . ?
C55 N12 Ru2 113.3(4) . . ?
C59 N12 Ru2 127.0(5) . . ?
C59 N12 C55 119.1(6) . . ?
C52 N11 Ru2 119.4(4) . . ?
C52 N11 C54 122.7(5) . . ?
C54 N11 Ru2 117.7(4) . . ?
C21 N5 Ru1 119.0(5) . . ?
C21 N5 C20 122.0(5) . . ?
C20 N5 Ru1 118.9(4) . . ?
O9 N13 Yb1 53.4(3) . . ?
O9 N13 O10 116.9(6) . . ?
O9 N13 O11 122.2(6) . . ?
O10 N13 Yb1 63.7(4) . . ?
O11 N13 Yb1 174.6(5) . . ?
O11 N13 O10 120.9(7) . . ?
C7 N3 Ru1 113.0(4) . . ?
C11 N3 Ru1 127.7(5) . . ?
C11 N3 C7 119.2(6) . . ?
N11 C52 C60 113.8(5) . . ?
N11 C52 C51 119.3(6) . . ?
C51 C52 C60 126.9(6) . . ?
O8 C49 C50 115.6(5) . . ?
O7 C49 O8 128.5(6) . . ?
O7 C49 C50 115.9(6) . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.1(6) . . ?
C2 C3 H3 121.0 . . ?
N10 C64 H64 118.6 . . ?
N10 C64 C63 122.7(7) . . ?
C63 C64 H64 118.6 . . ?
N2 C4 C3 120.9(6) . . ?
N2 C4 C12 112.8(5) . . ?
C3 C4 C12 126.3(6) . . ?
C51 C50 C49 120.7(6) . . ?
C53 C50 C49 118.7(6) . . ?
C53 C50 C51 120.5(6) . . ?
N10 C60 C52 113.8(5) . . ?
C61 C60 N10 121.0(6) . . ?
C61 C60 C52 125.2(6) . . ?
O1 C1 O2 126.5(5) . . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 C2 116.5(5) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 C52 119.2(6) . . ?
C50 C51 H51 120.4 . . ?
C3 C2 C1 118.6(5) . . ?
C5 C2 C3 119.9(5) . . ?
C5 C2 C1 121.4(5) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(7) . . ?
C46 C45 H45 120.6 . . ?
N2 C6 C5 119.3(5) . . ?
N2 C6 C7 113.7(5) . . ?
C5 C6 C7 127.0(6) . . ?
N9 C44 C45 122.2(6) . . ?
N9 C44 C37 114.4(6) . . ?
C45 C44 C37 123.3(6) . . ?
C2 C5 H5 120.1 . . ?
C6 C5 C2 119.7(6) . . ?
C6 C5 H5 120.1 . . ?
N12 C55 C54 115.1(6) . . ?
N12 C55 C56 120.9(6) . . ?
C56 C55 C54 123.9(6) . . ?
N11 C54 C55 113.6(5) . . ?
N11 C54 C53 119.1(6) . . ?
C53 C54 C55 127.3(6) . . ?
N3 C7 C6 115.4(6) . . ?
N3 C7 C8 120.8(6) . . ?
C8 C7 C6 123.8(6) . . ?
N9 C48 H48 118.1 . . ?
N9 C48 C47 123.9(7) . . ?
C47 C48 H48 118.0 . . ?
N4 C28 C20 114.9(6) . . ?
C29 C28 N4 120.8(6) . . ?
C29 C28 C20 124.3(6) . . ?
N8 C37 C44 113.1(6) . . ?
N8 C37 C38 120.3(6) . . ?
C38 C37 C44 126.6(6) . . ?
C61 C62 H62 120.9 . . ?
C61 C62 C63 118.2(7) . . ?
C63 C62 H62 120.9 . . ?
O12 C65 Yb1 73.6(3) . 2_556 ?
O13 C65 Yb1 51.2(3) . 2_556 ?
O13 C65 O12 123.8(6) . . ?
C50 C53 C54 119.2(6) . . ?
C50 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
N6 C23 C21 113.8(6) . . ?
C24 C23 N6 122.1(6) . . ?
C24 C23 C21 124.1(6) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C27 C26 C25 118.9(7) . . ?
N5 C21 C23 113.3(5) . . ?
N5 C21 C22 119.8(6) . . ?
C22 C21 C23 126.7(6) . . ?
N8 C36 C35 119.0(6) . . ?
N8 C36 C39 113.2(6) . . ?
C35 C36 C39 127.8(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.1(7) . . ?
C24 C25 H25 120.5 . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.0(6) . . ?
C34 C35 H35 119.5 . . ?
N1 C12 C4 114.9(5) . . ?
C13 C12 N1 121.3(6) . . ?
C13 C12 C4 123.9(6) . . ?
C60 C61 C62 120.8(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
N5 C20 C28 113.1(6) . . ?
N5 C20 C19 119.0(6) . . ?
C19 C20 C28 127.9(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.2 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(7) . . ?
C9 C8 H8 120.6 . . ?
C35 C34 C38 118.9(6) . . ?
C35 C34 C33 121.9(6) . . ?
C38 C34 C33 119.2(6) . . ?
C19 C18 C17 119.1(7) . . ?
C22 C18 C19 119.7(6) . . ?
C22 C18 C17 121.2(6) . . ?
N7 C39 C36 114.5(6) . . ?
C40 C39 N7 121.5(6) . . ?
C40 C39 C36 123.9(7) . . ?
C21 C22 C18 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
C37 C38 C34 118.1(6) . . ?
C37 C38 H38 120.9 . . ?
C34 C38 H38 120.9 . . ?
N6 C27 C26 122.9(6) . . ?
N6 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N7 C43 H43 118.5 . . ?
N7 C43 C42 123.0(7) . . ?
C42 C43 H43 118.5 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.5(8) . . ?
C41 C40 H40 120.8 . . ?
N12 C59 H59 119.0 . . ?
N12 C59 C58 122.1(8) . . ?
C58 C59 H59 119.0 . . ?
C64 C63 C62 119.1(7) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
N4 C32 H32 119.0 . . ?
N4 C32 C31 122.0(7) . . ?
C31 C32 H32 119.0 . . ?
N1 C16 H16 118.7 . . ?
N1 C16 C15 122.6(6) . . ?
C15 C16 H16 118.7 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(7) . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 117.7(7) . . ?
C48 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(7) . . ?
C57 C56 H56 120.1 . . ?
N3 C11 H11 118.4 . . ?
N3 C11 C10 123.2(7) . . ?
C10 C11 H11 118.4 . . ?
O4 C17 C18 117.7(6) . . ?
O4 C17 O3AA 128.3(8) . . ?
O3AA C17 C18 111.5(7) . . ?
O3 C17 O4 123.5(8) . . ?
O3 C17 C18 115.7(8) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(7) . . ?
C14 C15 H15 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(7) . . ?
C30 C29 H29 120.0 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.7(7) . . ?
C30 C31 H31 120.1 . . ?
C13 C14 C15 118.8(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C43 C42 H42 121.0 . . ?
C41 C42 C43 118.0(7) . . ?
C41 C42 H42 121.0 . . ?
O6 C33 C34 117.5(6) . . ?
O6 C33 O0AA 122.9(9) . . ?
O6 C33 O5 123.7(8) . . ?
O0AA C33 C34 113.4(9) . . ?
O5 C33 C34 116.2(8) . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.5(7) . . ?
C58 C57 H57 120.7 . . ?
C59 C58 C57 119.5(8) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(8) . . ?
C42 C41 H41 119.7 . . ?
C11 C10 H10 120.9 . . ?
C11 C10 C9 118.2(7) . . ?
C9 C10 H10 120.9 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(9) . . ?
C31 C30 H30 120.5 . . ?
C66 N15 C67 126.6(17) . . ?
C68 N15 C67 119.1(13) . . ?
C68 N15 C66 114.2(15) . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C68 H68 117.2 . . ?
O17 C68 N15 125.6(13) . . ?
O17 C68 H68 117.2 . . ?
C17 O3AA Yb2 136.0(8) . . ?
C33 O0AA Yb2 138.0(18) . . ?
N14 O1AA Yb2 92.3(10) . . ?
N14 O5AA Yb2 90.4(12) . . ?
N14 O14 Yb2 94.3(9) . . ?
N14 O15 Yb2 92.8(11) . . ?
O1AA N14 Yb2 61.2(9) . . ?
O1AA N14 O5AA 122.7(15) . . ?
O1AA N14 O16 118.2(15) . . ?
O5AA N14 Yb2 61.6(10) . . ?
O5AA N14 O16 119.0(16) . . ?
O14 N14 Yb2 59.4(7) . . ?
O14 N14 O15 118.6(14) . . ?
O14 N14 O16 121.6(12) . . ?
O15 N14 Yb2 59.2(10) . . ?
O16 N14 Yb2 178.8(12) . . ?
O16 N14 O15 119.7(14) . . ?
C17 O3 Yb2 145.2(8) . . ?
C33 O5 Yb2 137.1(17) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.053 -0.005 3151 993 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.475
_exptl_crystal_recrystallization_method 'solvothermal methods'
_exptl_crystal_preparation       Luminescent
