# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lit96nd
_database_code_depnum_ccdc_archive 'CCDC 2011586'
loop_
_audit_author_name
_audit_author_address
'Dmitry Piryazev'
;Institute of inorganic chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 Cs N10 Nd O7 Re6 S8'
_chemical_formula_sum            'C18 H30 Cs N10 Nd O7 Re6 S8'
_chemical_formula_weight         2152.23
_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'
Cs Cs -0.3680 2.1192 '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'
Nd Nd -0.1943 3.0179 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.7133(7)
_cell_length_b                   18.9023(11)
_cell_length_c                   21.6443(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4383.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.908
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.8114.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3834
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0590
1.00 0.00 1.00 0.0610
2.00 1.00 1.00 0.0610
-2.00 -1.00 -1.00 0.0550
0.00 1.00 -1.00 0.0840
0.00 -1.00 1.00 0.0310
-1.00 -1.00 -2.00 0.0450
1.00 1.00 2.00 0.0720
1.00 2.00 1.00 0.0920
-1.00 -2.00 -1.00 0.0450
0.00 1.00 0.00 0.1040
0.00 -1.00 0.00 0.0390
0.00 1.00 1.00 0.0920
0.00 -1.00 -1.00 0.0350
-1.00 2.00 1.00 0.0950
1.00 -2.00 -1.00 0.0320
0.00 1.00 -2.00 0.0720
0.00 -1.00 2.00 0.0430
-1.00 1.00 2.00 0.0850
1.00 -1.00 -2.00 0.0400
1.00 1.00 -2.00 0.0710

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24302
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         30.871
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3218
_reflns_number_total             3343
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.175
_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)+(0.0068P)²+50.6371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cs1(0.25) O1M(0.75) H1MA(0.75) H1MB(0.75) O1(0.04)
3.a Rotating group:
 O1M(H1MA,H1MB)
3.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB)
3.c X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB)
;
_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
Re1 Re 0.19017(2) 0.30991(2) 0.43994(2) 0.00590(4) Uani 1 1 d . . . . .
Re2 Re 0.39940(2) 0.29754(2) 0.5000 0.00602(4) Uani 1 2 d S T P . .
Nd1 Nd 0.0000 0.5000 0.2500 0.00470(6) Uani 1 4 d S T P . .
Cs1 Cs 0.5000 0.5000 0.40998(4) 0.02764(16) Uani 0.5 2 d S T P . .
S1 S 0.11206(8) 0.20617(4) 0.38883(4) 0.01047(15) Uani 1 1 d . . . . .
S2 S 0.00130(11) 0.31653(6) 0.5000 0.0096(2) Uani 1 2 d S T P . .
S3 S 0.27748(11) 0.40514(6) 0.5000 0.0105(2) Uani 1 2 d S T P . .
O1A O 0.1707(3) 0.43269(15) 0.20926(13) 0.0175(6) Uani 1 1 d . . . . .
O1M O 0.4005(6) 0.4474(4) 0.2959(3) 0.0636(18) Uani 0.75 1 d . . P . .
H1MA H 0.4487 0.4609 0.2633 0.095 Uiso 0.75 1 d R U P . .
H1MB H 0.4049 0.3994 0.2946 0.095 Uiso 0.75 1 d R U P . .
N1 N 0.0819(3) 0.42107(17) 0.33813(15) 0.0152(6) Uani 1 1 d . . . . .
N2 N 0.6638(4) 0.3823(3) 0.5000 0.0184(9) Uani 1 2 d S T P . .
N1A N 0.2020(4) 0.4400(2) 0.10703(18) 0.0294(9) Uani 1 1 d . . . . .
H1AA H 0.1748 0.4839 0.1059 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.2271 0.4192 0.0729 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1202(3) 0.38033(18) 0.37279(16) 0.0112(6) Uani 1 1 d . . . . .
C2 C 0.5711(5) 0.3514(3) 0.5000 0.0123(9) Uani 1 2 d S T P . .
C1A C 0.2052(4) 0.4055(2) 0.1598(2) 0.0201(8) Uani 1 1 d . . . . .
C2A C 0.2542(7) 0.3307(3) 0.1584(3) 0.0466(16) Uani 1 1 d . . . . .
H2AA H 0.2223 0.3074 0.1206 0.056 Uiso 1 1 calc R U . . .
H2AB H 0.3463 0.3326 0.1550 0.056 Uiso 1 1 calc R U . . .
C3A C 0.2228(8) 0.2867(3) 0.2108(3) 0.059(2) Uani 1 1 d . . . . .
H3AA H 0.1308 0.2826 0.2129 0.071 Uiso 1 1 calc R U . . .
H3AB H 0.2507 0.3111 0.2488 0.071 Uiso 1 1 calc R U . . .
O1 O 0.0000 0.5000 0.0000 0.068(19) Uani 0.16 4 d S T P . .


_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
Re1 Re1 2.6001(3) 10_556 ?
Re1 Re1 2.6024(3) 6 ?
Re1 Re2 2.6018(2) . ?
Re1 Re2 2.5953(2) 13_556 ?
Re1 S1 2.4093(9) 6 ?
Re1 S1 2.4019(8) . ?
Re1 S2 2.4083(10) . ?
Re1 S3 2.4095(10) . ?
Re1 C1 2.109(3) . ?
Re2 Re1 2.5952(2) 13_556 ?
Re2 Re1 2.6017(2) 10_556 ?
Re2 Re1 2.5952(2) 6 ?
Re2 Cs1 4.4277(5) 10_556 ?
Re2 Cs1 4.4277(5) 9_666 ?
Re2 S1 2.4104(9) 13_556 ?
Re2 S1 2.4104(9) 6 ?
Re2 S2 2.4042(12) 13_556 ?
Re2 S3 2.4173(12) . ?
Re2 C2 2.102(5) . ?
Re2 C2 2.102(5) 10_556 ?
Nd1 O1A 2.396(3) 2_565 ?
Nd1 O1A 2.396(3) . ?
Nd1 O1A 2.396(3) 3_565 ?
Nd1 O1A 2.396(3) 4 ?
Nd1 N1 2.576(3) 2_565 ?
Nd1 N1 2.576(3) 3_565 ?
Nd1 N1 2.576(3) 4 ?
Nd1 N1 2.576(3) . ?
Cs1 S1 4.1034(9) 5 ?
Cs1 S1 4.1034(9) 6 ?
Cs1 S3 3.5629(11) . ?
Cs1 S3 3.5629(11) 9_666 ?
Cs1 O1M 2.868(7) 2_665 ?
Cs1 O1M 2.868(7) . ?
Cs1 H1MA 3.3057 . ?
Cs1 H1MB 3.3004 . ?
Cs1 N2 3.439(4) . ?
Cs1 N2 3.439(4) 9_666 ?
S1 Re1 2.4094(9) 6 ?
S1 Re2 2.4104(9) 13_556 ?
S1 Cs1 4.1034(9) 5_445 ?
S2 Re1 2.4083(10) 10_556 ?
S2 Re2 2.4042(12) 13_556 ?
S3 Re1 2.4095(10) 10_556 ?
S3 Cs1 3.5629(11) 10_556 ?
S3 Cs1 3.5629(11) 9_666 ?
O1A C1A 1.244(5) . ?
O1M H1MA 0.9102 . ?
O1M H1MB 0.9096 . ?
N1 C1 1.151(5) . ?
N2 Cs1 3.439(4) 10_556 ?
N2 Cs1 3.439(4) 9_666 ?
N2 C2 1.153(7) 10_556 ?
N2 C2 1.153(7) . ?
N1A Cs1 3.408(4) 3_565 ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C1A 1.316(6) . ?
C2 Cs1 3.502(4) 9_666 ?
C2 Cs1 3.502(4) 10_556 ?
C2 C2 0.000(14) 10_556 ?
C1A C2A 1.509(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.445(7) . ?
C3A C3A 1.505(10) 6 ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?

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
Re1 Re1 Re1 89.998(1) 10_556 6 ?
Re1 Re1 Re2 60.021(4) 10_556 . ?
Re2 Re1 Re1 59.938(4) 13_556 10_556 ?
Re2 Re1 Re1 59.826(6) . 6 ?
Re2 Re1 Re1 60.073(7) 13_556 6 ?
Re2 Re1 Re2 89.879(7) 13_556 . ?
S1 Re1 Re1 117.42(2) . 10_556 ?
S1 Re1 Re1 117.33(2) 6 10_556 ?
S1 Re1 Re1 57.39(2) . 6 ?
S1 Re1 Re1 57.12(2) 6 6 ?
S1 Re1 Re2 117.16(2) 6 13_556 ?
S1 Re1 Re2 117.19(2) . . ?
S1 Re1 Re2 57.35(2) 6 . ?
S1 Re1 Re2 57.52(2) . 13_556 ?
S1 Re1 S1 89.54(4) . 6 ?
S1 Re1 S2 89.90(3) . . ?
S1 Re1 S3 173.56(3) . . ?
S2 Re1 Re1 117.33(3) . 6 ?
S2 Re1 Re1 57.329(16) . 10_556 ?
S2 Re1 Re2 57.29(3) . 13_556 ?
S2 Re1 Re2 117.308(17) . . ?
S2 Re1 S1 173.33(3) . 6 ?
S2 Re1 S3 89.78(3) . . ?
S3 Re1 Re1 57.348(15) . 10_556 ?
S3 Re1 Re1 117.32(3) . 6 ?
S3 Re1 Re2 117.252(16) . 13_556 ?
S3 Re1 Re2 57.53(3) . . ?
S3 Re1 S1 90.03(3) . 6 ?
C1 Re1 Re1 136.43(9) . 6 ?
C1 Re1 Re1 133.57(9) . 10_556 ?
C1 Re1 Re2 135.03(10) . . ?
C1 Re1 Re2 135.05(10) . 13_556 ?
C1 Re1 S1 94.25(10) . . ?
C1 Re1 S1 94.35(10) . 6 ?
C1 Re1 S2 92.32(10) . . ?
C1 Re1 S3 92.19(10) . . ?
Re1 Re2 Re1 90.118(7) 6 10_556 ?
Re1 Re2 Re1 60.123(8) 6 13_556 ?
Re1 Re2 Re1 90.120(7) 13_556 . ?
Re1 Re2 Re1 60.098(6) 6 . ?
Re1 Re2 Re1 59.957(8) 10_556 . ?
Re1 Re2 Re1 60.097(6) 13_556 10_556 ?
Re1 Re2 Cs1 123.089(11) 13_556 10_556 ?
Re1 Re2 Cs1 170.688(8) 6 10_556 ?
Re1 Re2 Cs1 170.688(8) 6 9_666 ?
Re1 Re2 Cs1 110.604(7) . 10_556 ?
Re1 Re2 Cs1 123.089(11) 13_556 9_666 ?
Re1 Re2 Cs1 84.960(7) 10_556 9_666 ?
Re1 Re2 Cs1 84.960(7) 10_556 10_556 ?
Re1 Re2 Cs1 110.604(7) . 9_666 ?
Cs1 Re2 Cs1 0.00(2) 9_666 10_556 ?
S1 Re2 Re1 57.21(2) 13_556 13_556 ?
S1 Re2 Re1 117.23(2) 13_556 . ?
S1 Re2 Re1 117.23(2) 6 10_556 ?
S1 Re2 Re1 57.21(2) 6 6 ?
S1 Re2 Re1 57.31(2) 6 . ?
S1 Re2 Re1 117.29(2) 6 13_556 ?
S1 Re2 Re1 117.29(2) 13_556 6 ?
S1 Re2 Re1 57.31(2) 13_556 10_556 ?
S1 Re2 Cs1 66.31(2) 13_556 9_666 ?
S1 Re2 Cs1 118.48(2) 6 9_666 ?
S1 Re2 Cs1 66.31(2) 13_556 10_556 ?
S1 Re2 Cs1 118.48(2) 6 10_556 ?
S1 Re2 S1 173.28(4) 6 13_556 ?
S1 Re2 S3 89.82(2) 13_556 . ?
S1 Re2 S3 89.82(2) 6 . ?
S2 Re2 Re1 57.44(2) 13_556 6 ?
S2 Re2 Re1 117.50(2) 13_556 10_556 ?
S2 Re2 Re1 57.44(2) 13_556 13_556 ?
S2 Re2 Re1 117.51(2) 13_556 . ?
S2 Re2 Cs1 131.87(2) 13_556 9_666 ?
S2 Re2 Cs1 131.87(2) 13_556 10_556 ?
S2 Re2 S1 89.80(2) 13_556 13_556 ?
S2 Re2 S1 89.80(2) 13_556 6 ?
S2 Re2 S3 173.56(4) 13_556 . ?
S3 Re2 Re1 57.24(2) . . ?
S3 Re2 Re1 117.30(2) . 13_556 ?
S3 Re2 Re1 57.24(2) . 10_556 ?
S3 Re2 Re1 117.30(2) . 6 ?
S3 Re2 Cs1 53.43(2) . 10_556 ?
S3 Re2 Cs1 53.43(2) . 9_666 ?
C2 Re2 Re1 134.64(10) 10_556 13_556 ?
C2 Re2 Re1 134.64(10) 10_556 6 ?
C2 Re2 Re1 134.64(10) . 13_556 ?
C2 Re2 Re1 134.64(10) . 6 ?
C2 Re2 Re1 135.24(10) . . ?
C2 Re2 Re1 135.25(10) . 10_556 ?
C2 Re2 Re1 135.25(10) 10_556 10_556 ?
C2 Re2 Re1 135.24(10) 10_556 . ?
C2 Re2 Cs1 50.82(11) 10_556 10_556 ?
C2 Re2 Cs1 50.82(11) 10_556 9_666 ?
C2 Re2 Cs1 50.82(11) . 9_666 ?
C2 Re2 Cs1 50.82(11) . 10_556 ?
C2 Re2 S1 93.36(2) 10_556 13_556 ?
C2 Re2 S1 93.36(2) . 6 ?
C2 Re2 S1 93.36(2) 10_556 6 ?
C2 Re2 S1 93.36(2) . 13_556 ?
C2 Re2 S2 92.72(14) . 13_556 ?
C2 Re2 S2 92.72(14) 10_556 13_556 ?
C2 Re2 S3 93.73(14) . . ?
C2 Re2 S3 93.73(14) 10_556 . ?
C2 Re2 C2 0.0(3) 10_556 . ?
O1A Nd1 O1A 136.82(14) 2_565 . ?
O1A Nd1 O1A 136.82(14) 3_565 4 ?
O1A Nd1 O1A 80.48(14) 3_565 . ?
O1A Nd1 O1A 115.87(14) 3_565 2_565 ?
O1A Nd1 O1A 80.48(14) 4 2_565 ?
O1A Nd1 O1A 115.87(14) 4 . ?
O1A Nd1 N1 71.34(10) 4 . ?
O1A Nd1 N1 72.84(10) 3_565 3_565 ?
O1A Nd1 N1 77.00(10) 3_565 . ?
O1A Nd1 N1 147.15(10) . 2_565 ?
O1A Nd1 N1 147.15(10) 4 3_565 ?
O1A Nd1 N1 77.00(10) . 3_565 ?
O1A Nd1 N1 147.15(10) 2_565 . ?
O1A Nd1 N1 72.84(10) 4 4 ?
O1A Nd1 N1 77.00(10) 2_565 4 ?
O1A Nd1 N1 72.84(10) . . ?
O1A Nd1 N1 71.34(10) 2_565 3_565 ?
O1A Nd1 N1 71.34(10) . 4 ?
O1A Nd1 N1 71.34(10) 3_565 2_565 ?
O1A Nd1 N1 147.15(10) 3_565 4 ?
O1A Nd1 N1 72.84(10) 2_565 2_565 ?
O1A Nd1 N1 77.00(10) 4 2_565 ?
N1 Nd1 N1 84.44(15) . 2_565 ?
N1 Nd1 N1 109.20(15) 2_565 3_565 ?
N1 Nd1 N1 140.17(15) 4 2_565 ?
N1 Nd1 N1 84.44(15) 4 3_565 ?
N1 Nd1 N1 109.20(15) . 4 ?
N1 Nd1 N1 140.17(15) . 3_565 ?
S1 Cs1 S1 167.19(3) 6 5 ?
S1 Cs1 H1MA 68.4 6 . ?
S1 Cs1 H1MA 98.8 5 . ?
S1 Cs1 H1MB 43.8 6 . ?
S1 Cs1 H1MB 123.6 5 . ?
S3 Cs1 S1 137.28(2) . 5 ?
S3 Cs1 S1 52.216(19) . 6 ?
S3 Cs1 S1 137.28(2) 9_666 6 ?
S3 Cs1 S1 52.215(19) 9_666 5 ?
S3 Cs1 S3 113.70(3) . 9_666 ?
S3 Cs1 H1MA 107.5 . . ?
S3 Cs1 H1MA 138.5 9_666 . ?
S3 Cs1 H1MB 85.3 . . ?
S3 Cs1 H1MB 155.6 9_666 . ?
O1M Cs1 S1 109.98(15) 2_665 6 ?
O1M Cs1 S1 57.73(15) 2_665 5 ?
O1M Cs1 S1 57.73(15) . 6 ?
O1M Cs1 S1 109.98(15) . 5 ?
O1M Cs1 S3 153.39(15) 2_665 . ?
O1M Cs1 S3 92.74(15) 2_665 9_666 ?
O1M Cs1 S3 153.39(15) . 9_666 ?
O1M Cs1 S3 92.74(15) . . ?
O1M Cs1 O1M 61.1(3) 2_665 . ?
O1M Cs1 H1MA 46.5 2_665 . ?
O1M Cs1 H1MA 14.9 . . ?
O1M Cs1 H1MB 14.9 . . ?
O1M Cs1 H1MB 70.3 2_665 . ?
O1M Cs1 N2 121.48(14) . 9_666 ?
O1M Cs1 N2 121.48(14) 2_665 . ?
O1M Cs1 N2 116.97(15) . . ?
O1M Cs1 N2 116.97(15) 2_665 9_666 ?
H1MA Cs1 H1MB 24.9 . . ?
N2 Cs1 S1 121.89(8) 9_666 6 ?
N2 Cs1 S1 66.30(7) . 6 ?
N2 Cs1 S1 66.30(7) 9_666 5 ?
N2 Cs1 S1 121.89(8) . 5 ?
N2 Cs1 S3 72.91(7) . . ?
N2 Cs1 S3 72.91(7) 9_666 9_666 ?
N2 Cs1 S3 70.99(8) 9_666 . ?
N2 Cs1 S3 70.99(8) . 9_666 ?
N2 Cs1 H1MA 119.0 . . ?
N2 Cs1 H1MA 127.1 9_666 . ?
N2 Cs1 H1MB 130.1 9_666 . ?
N2 Cs1 H1MB 102.3 . . ?
N2 Cs1 N2 110.99(10) 9_666 . ?
Re1 S1 Re1 65.49(2) . 6 ?
Re1 S1 Re2 65.34(2) 6 13_556 ?
Re1 S1 Re2 65.27(2) . 13_556 ?
Re1 S1 Cs1 94.95(3) 6 5_445 ?
Re1 S1 Cs1 145.68(3) . 5_445 ?
Re2 S1 Cs1 81.15(3) 13_556 5_445 ?
Re1 S2 Re1 65.34(3) 10_556 . ?
Re2 S2 Re1 65.27(3) 13_556 . ?
Re2 S2 Re1 65.27(3) 13_556 10_556 ?
Re1 S3 Re1 65.31(3) . 10_556 ?
Re1 S3 Re2 65.23(3) . . ?
Re1 S3 Re2 65.23(3) 10_556 . ?
Re1 S3 Cs1 158.56(5) . 9_666 ?
Re1 S3 Cs1 158.56(5) . 10_556 ?
Re1 S3 Cs1 158.56(5) 10_556 . ?
Re1 S3 Cs1 109.917(18) . . ?
Re1 S3 Cs1 109.918(18) 10_556 9_666 ?
Re1 S3 Cs1 109.918(18) 10_556 10_556 ?
Re2 S3 Cs1 93.55(3) . 10_556 ?
Re2 S3 Cs1 93.55(3) . 9_666 ?
Re2 S3 Cs1 93.55(3) . . ?
Cs1 S3 Cs1 66.30(3) 10_556 . ?
Cs1 S3 Cs1 0.00(2) 10_556 9_666 ?
Cs1 S3 Cs1 66.30(3) 9_666 . ?
C1A O1A Nd1 139.7(3) . . ?
Cs1 O1M H1MA 111.0 . . ?
Cs1 O1M H1MB 110.7 . . ?
H1MA O1M H1MB 103.0 . . ?
C1 N1 Nd1 172.7(3) . . ?
Cs1 N2 Cs1 0.00(2) 10_556 9_666 ?
Cs1 N2 Cs1 69.01(10) 9_666 . ?
Cs1 N2 Cs1 69.01(10) 10_556 . ?
C2 N2 Cs1 83.5(3) . 9_666 ?
C2 N2 Cs1 83.5(3) 10_556 10_556 ?
C2 N2 Cs1 83.5(3) . . ?
C2 N2 Cs1 83.5(3) 10_556 9_666 ?
C2 N2 Cs1 83.5(3) 10_556 . ?
C2 N2 Cs1 83.5(3) . 10_556 ?
C2 N2 C2 0.0(5) 10_556 . ?
Cs1 N1A H1AA 89.7 3_565 . ?
Cs1 N1A H1AB 76.8 3_565 . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A Cs1 103.5(3) . 3_565 ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
N1 C1 Re1 177.0(3) . . ?
Re2 C2 Cs1 101.44(15) . 10_556 ?
Re2 C2 Cs1 101.44(15) . 9_666 ?
Cs1 C2 Cs1 0.00(2) 9_666 10_556 ?
N2 C2 Re2 178.6(5) . . ?
N2 C2 Cs1 77.4(3) . 9_666 ?
N2 C2 Cs1 77.4(3) . 10_556 ?
C2 C2 Re2 0(10) 10_556 . ?
C2 C2 Cs1 0(10) 10_556 9_666 ?
C2 C2 Cs1 0(10) 10_556 10_556 ?
C2 C2 N2 0(3) 10_556 . ?
O1A C1A N1A 122.3(4) . . ?
O1A C1A C2A 120.5(4) . . ?
N1A C1A C2A 117.2(4) . . ?
C1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
C3A C2A C1A 116.3(4) . . ?
C3A C2A H2AA 108.2 . . ?
C3A C2A H2AB 108.2 . . ?
C2A C3A C3A 116.1(5) . 6 ?
C2A C3A H3AA 108.3 . . ?
C2A C3A H3AB 108.3 . . ?
C3A C3A H3AA 108.3 6 . ?
C3A C3A H3AB 108.3 6 . ?
H3AA C3A H3AB 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1A C1A N1A 47.1(7) . . . . ?
Nd1 O1A C1A C2A -133.4(4) . . . . ?
Cs1 N2 C2 Cs1 0.0 10_556 . . 9_666 ?
Cs1 N2 C2 Cs1 -69.52(8) . . . 9_666 ?
Cs1 N2 C2 Cs1 -69.52(8) . . . 10_556 ?
Cs1 N2 C2 Cs1 0.0 9_666 . . 10_556 ?
Cs1 N2 C2 C2 0.000(17) . . . 10_556 ?
Cs1 N2 C2 C2 0.000(16) 9_666 . . 10_556 ?
Cs1 N2 C2 C2 0.000(16) 10_556 . . 10_556 ?
Cs1 N1A C1A O1A 97.6(4) 3_565 . . . ?
Cs1 N1A C1A C2A -81.8(5) 3_565 . . . ?
O1A C1A C2A C3A 18.8(9) . . . . ?
N1A C1A C2A C3A -161.8(6) . . . . ?
C2 N2 C2 Cs1 0(100) 10_556 . . 10_556 ?
C2 N2 C2 Cs1 0(100) 10_556 . . 9_666 ?
C1A C2A C3A C3A -177.0(8) . . . 6 ?

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

data_qqq_a
_database_code_depnum_ccdc_archive 'CCDC 2011587'
loop_
_audit_author_name
_audit_author_address
'Dmitry Piryazev'
;Institute of inorganic chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 Cs N10 O7 Re6 Se8 Tb'
_chemical_formula_sum            'C18 H30 Cs N10 O7 Re6 Se8 Tb'
_chemical_formula_weight         2521.21
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      hexagonal
_space_group_IT_number           181
_space_group_name_H-M_alt        'P 64 2 2'
_space_group_name_Hall           'P 64 2c (0 0 -1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'

_cell_length_a                   10.8248(17)
_cell_length_b                   10.8248(17)
_cell_length_c                   32.123(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3259.7(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.302
_shelx_estimated_absorpt_T_min   0.065
_exptl_absorpt_coefficient_mu    25.813
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.4564.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0070
0.00 0.00 -1.00 0.0300
-2.00 0.00 1.00 0.1120
-2.00 1.00 1.00 0.0870
-2.00 2.00 1.00 0.0780
1.00 -2.00 -1.00 0.0850
-1.00 2.00 1.00 0.0950
1.00 -1.00 1.00 0.0880
2.00 0.00 1.00 0.1020
1.00 -2.00 1.00 0.0810

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2247
_reflns_number_total             2508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.567
_refine_diff_density_min         -3.466
_refine_diff_density_rms         0.418
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.102
_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)+(0.0324P)²+175.8010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(6)
 0.09(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
N1 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
N2 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
Uanis(O1M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: Cs1(0.25) O1M(0.5) H1MA(0.5) H1MB(0.5) C3AB(0.65) H3AA(0.65)
 H3AB(0.65) C2AB(0.65) H2AA(0.65) H2AB(0.65) C2AA(0.35) H2AC(0.35) H2AD(0.35)
 C3AA(0.35) H3AC(0.35) H3AD(0.35)
5.a Rotating group:
 O1M(H1MA,H1MB)
5.b Secondary CH2 refined with riding coordinates:
 C3AB(H3AA,H3AB), C2AB(H2AA,H2AB), C2AA(H2AC,H2AD), C3AA(H3AC,H3AD)
5.c X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB)
;
_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
Re1 Re 0.62181(8) 0.62178(8) 0.62570(2) 0.00909(19) Uani 1 1 d . . . . .
Re2 Re 0.40091(5) 0.59909(5) 0.6667 0.0096(2) Uani 1 2 d S T P . .
Se1 Se 0.63819(19) 0.8284(2) 0.66687(6) 0.0129(4) Uani 1 1 d . . . . .
Se2 Se 0.4050(2) 0.5946(2) 0.58792(6) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.759(2) 0.760(2) 0.5811(6) 0.013(3) Uani 1 1 d . U . . .
N1 N 0.8468(17) 0.8461(17) 0.5580(5) 0.011(3) Uani 1 1 d . U . . .
C2 C 0.2899(17) 0.7101(17) 0.6667 0.026(6) Uani 1 2 d S TU P . .
N2 N 0.2278(12) 0.7722(12) 0.6667 0.022(5) Uani 1 2 d S TU P . .
Tb1 Tb 1.0000 1.0000 0.5000 0.0054(3) Uani 1 4 d S T P . .
O1A O 0.9018(17) 1.1330(17) 0.5262(4) 0.017(3) Uani 1 1 d . . . . .
N1A N 0.856(3) 1.117(2) 0.5945(7) 0.034(5) Uani 1 1 d . . . . .
H1AA H 0.8434 1.0301 0.5958 0.041 Uiso 1 1 calc R U . . .
H1AB H 0.8479 1.1581 0.6171 0.041 Uiso 1 1 calc R U . . .
C1A C 0.889(3) 1.186(3) 0.5587(8) 0.029(6) Uani 1 1 d . . . . .
Cs1 Cs 0.5000 1.0000 0.5986(4) 0.096(3) Uani 0.5 2 d S T P . .
O1M O 0.557(5) 0.905(5) 0.5258(15) 0.052(12) Uani 0.5 1 d . U P . .
H1MA H 0.6082 0.9803 0.5064 0.077 Uiso 0.5 1 d R U P A .
H1MB H 0.4732 0.8435 0.5105 0.077 Uiso 0.5 1 d R U P . .
C3AB C 1.008(6) 1.434(5) 0.5255(14) 0.032(9) Uiso 0.65 1 d . . P A 1
H3AA H 1.1054 1.4586 0.5341 0.038 Uiso 0.65 1 calc R U P A 1
H3AB H 0.9897 1.3911 0.4973 0.038 Uiso 0.65 1 calc R U P A 1
C2AB C 0.895(5) 1.325(4) 0.5573(13) 0.027(8) Uiso 0.65 1 d . . P A 1
H2AA H 0.9183 1.3683 0.5854 0.032 Uiso 0.65 1 calc R U P A 1
H2AB H 0.7996 1.3099 0.5497 0.032 Uiso 0.65 1 calc R U P A 1
C2AA C 0.962(7) 1.356(7) 0.5654(19) 0.017(13) Uiso 0.35 1 d . . P A 2
H2AC H 0.9152 1.3776 0.5885 0.021 Uiso 0.35 1 calc R U P A 2
H2AD H 1.0646 1.3981 0.5720 0.021 Uiso 0.35 1 calc R U P A 2
C3AA C 0.943(10) 1.414(9) 0.526(3) 0.034(18) Uiso 0.35 1 d . . P A 2
H3AC H 0.8444 1.3956 0.5234 0.040 Uiso 0.35 1 calc R U P A 2
H3AD H 0.9624 1.3678 0.5019 0.040 Uiso 0.35 1 calc R U 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
Re1 Re1 2.6321(13) 9_556 yes
Re1 Re1 2.6369(15) 4_665 yes
Re1 Re2 2.6311(11) . yes
Re1 Re2 2.6307(11) 4_665 yes
Re1 Se1 2.527(2) . yes
Re1 Se1 2.520(2) 9_556 yes
Re1 Se2 2.523(2) 4_665 yes
Re1 Se2 2.525(2) . yes
Re1 C1 2.068(19) . ?
Re2 Re1 2.6306(11) 4_665 yes
Re2 Re1 2.6311(11) 10_666 yes
Re2 Re1 2.6307(11) 9_556 yes
Re2 Se1 2.5264(19) 10_666 yes
Re2 Se1 2.5264(19) . yes
Re2 Se2 2.5308(18) . yes
Re2 Se2 2.5309(18) 10_666 yes
Re2 C2 2.08(3) . ?
Re2 Cs1 4.484(6) 9_456 ?
Re2 Cs1 4.484(6) . ?
Se1 Re1 2.520(2) 9_556 yes
Se1 Cs1 3.643(7) . ?
Se2 Re1 2.523(2) 4_665 yes
Se2 Cs1 3.990(2) . ?
C1 N1 1.20(2) . ?
N1 Tb1 2.497(15) . yes
C2 N2 1.16(4) . ?
C2 Cs1 3.558(10) 9_456 ?
C2 Cs1 3.558(10) . ?
N2 Cs1 3.503(8) 9_456 ?
N2 Cs1 3.503(8) . ?
Tb1 N1 2.497(15) 4_775 yes
Tb1 N1 2.497(15) 11_656 yes
Tb1 N1 2.497(15) 7_676 yes
Tb1 O1A 2.332(14) . yes
Tb1 O1A 2.333(14) 4_775 yes
Tb1 O1A 2.332(14) 7_676 yes
Tb1 O1A 2.332(14) 11_656 yes
O1A C1A 1.23(3) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C1A 1.32(3) . ?
N1A Cs1 3.41(2) . ?
C1A Cs1 3.86(3) . ?
C1A C2AB 1.48(5) . ?
C1A C2AA 1.62(7) . ?
Cs1 Se1 3.643(7) 4_675 ?
Cs1 C2 3.558(10) 4_675 ?
Cs1 N2 3.503(8) 4_675 ?
Cs1 N1A 3.41(2) 4_675 ?
Cs1 C1A 3.86(3) 4_675 ?
Cs1 O1M 2.75(5) . ?
Cs1 O1M 2.75(5) 4_675 ?
Cs1 H1MA 3.2325 . ?
Cs1 H1MB 3.2375 . ?
O1M H1MA 0.9532 . ?
O1M H1MB 0.9545 . ?
C3AB C3AB 1.53(8) 4_785 ?
C3AB H3AA 0.9900 . ?
C3AB H3AB 0.9900 . ?
C3AB C2AB 1.57(6) . ?
C2AB H2AA 0.9900 . ?
C2AB H2AB 0.9900 . ?
C2AA H2AC 0.9900 . ?
C2AA H2AD 0.9900 . ?
C2AA C3AA 1.48(11) . ?
C3AA C3AA 1.64(17) 4_785 ?
C3AA H3AC 0.9900 . ?
C3AA H3AD 0.9900 . ?

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
Re1 Re1 Re1 90.0 9_556 4_665 ?
Re2 Re1 Re1 59.93(3) 4_665 4_665 ?
Re2 Re1 Re1 59.99(3) 4_665 9_556 ?
Re2 Re1 Re1 59.92(3) . 4_665 ?
Re2 Re1 Re1 59.98(3) . 9_556 ?
Re2 Re1 Re2 89.84(4) 4_665 . ?
Se1 Re1 Re1 118.52(6) . 4_665 ?
Se1 Re1 Re1 58.43(5) . 9_556 ?
Se1 Re1 Re1 58.70(5) 9_556 9_556 ?
Se1 Re1 Re1 118.63(6) 9_556 4_665 ?
Se1 Re1 Re2 58.70(5) 9_556 4_665 ?
Se1 Re1 Re2 58.61(5) . . ?
Se1 Re1 Re2 118.66(5) 9_556 . ?
Se1 Re1 Re2 118.41(5) . 4_665 ?
Se1 Re1 Se1 89.91(7) 9_556 . ?
Se1 Re1 Se2 90.09(7) 9_556 4_665 ?
Se1 Re1 Se2 176.62(7) 9_556 . ?
Se2 Re1 Re1 118.71(6) . 9_556 ?
Se2 Re1 Re1 58.56(6) 4_665 4_665 ?
Se2 Re1 Re1 58.46(6) . 4_665 ?
Se2 Re1 Re1 118.76(6) 4_665 9_556 ?
Se2 Re1 Re2 118.47(6) 4_665 . ?
Se2 Re1 Re2 58.74(5) . . ?
Se2 Re1 Re2 58.78(5) 4_665 4_665 ?
Se2 Re1 Re2 118.38(6) . 4_665 ?
Se2 Re1 Se1 90.25(7) . . ?
Se2 Re1 Se1 176.49(7) 4_665 . ?
Se2 Re1 Se2 89.54(8) 4_665 . ?
C1 Re1 Re1 136.2(5) . 4_665 ?
C1 Re1 Re1 133.8(5) . 9_556 ?
C1 Re1 Re2 134.8(7) . . ?
C1 Re1 Re2 135.3(7) . 4_665 ?
C1 Re1 Se1 90.8(6) . . ?
C1 Re1 Se1 91.0(6) . 9_556 ?
C1 Re1 Se2 92.7(6) . 4_665 ?
C1 Re1 Se2 92.4(6) . . ?
Re1 Re2 Re1 60.03(3) 9_556 . ?
Re1 Re2 Re1 90.15(5) 10_666 . ?
Re1 Re2 Re1 90.17(5) 9_556 4_665 ?
Re1 Re2 Re1 60.15(3) 9_556 10_666 ?
Re1 Re2 Re1 60.03(3) 4_665 10_666 ?
Re1 Re2 Re1 60.15(3) 4_665 . ?
Re1 Re2 Cs1 84.23(7) . . ?
Re1 Re2 Cs1 84.23(7) 10_666 9_456 ?
Re1 Re2 Cs1 120.28(13) 9_556 9_456 ?
Re1 Re2 Cs1 112.76(5) 4_665 9_456 ?
Re1 Re2 Cs1 172.68(3) 10_666 . ?
Re1 Re2 Cs1 172.68(3) . 9_456 ?
Re1 Re2 Cs1 120.28(13) 4_665 . ?
Re1 Re2 Cs1 112.76(6) 9_556 . ?
Se1 Re2 Re1 118.77(6) . 4_665 ?
Se1 Re2 Re1 58.46(5) 10_666 4_665 ?
Se1 Re2 Re1 118.77(6) 10_666 9_556 ?
Se1 Re2 Re1 58.63(5) 10_666 10_666 ?
Se1 Re2 Re1 118.60(6) 10_666 . ?
Se1 Re2 Re1 58.63(5) . . ?
Se1 Re2 Re1 58.46(5) . 9_556 ?
Se1 Re2 Re1 118.60(6) . 10_666 ?
Se1 Re2 Se1 176.60(10) 10_666 . ?
Se1 Re2 Se2 89.75(7) 10_666 . ?
Se1 Re2 Se2 90.14(7) . . ?
Se1 Re2 Se2 90.14(7) 10_666 10_666 ?
Se1 Re2 Se2 89.75(7) . 10_666 ?
Se1 Re2 Cs1 54.32(7) . . ?
Se1 Re2 Cs1 128.37(8) 10_666 . ?
Se1 Re2 Cs1 54.32(7) 10_666 9_456 ?
Se1 Re2 Cs1 128.37(8) . 9_456 ?
Se2 Re2 Re1 118.56(6) . 9_556 ?
Se2 Re2 Re1 58.48(5) . 4_665 ?
Se2 Re2 Re1 118.50(6) 10_666 . ?
Se2 Re2 Re1 58.54(5) 10_666 10_666 ?
Se2 Re2 Re1 118.50(6) . 10_666 ?
Se2 Re2 Re1 58.48(5) 10_666 9_556 ?
Se2 Re2 Re1 58.54(5) . . ?
Se2 Re2 Re1 118.56(6) 10_666 4_665 ?
Se2 Re2 Se2 176.37(10) 10_666 . ?
Se2 Re2 Cs1 120.44(14) 10_666 . ?
Se2 Re2 Cs1 62.18(14) . . ?
Se2 Re2 Cs1 120.44(14) . 9_456 ?
Se2 Re2 Cs1 62.18(14) 10_666 9_456 ?
C2 Re2 Re1 134.93(2) . . ?
C2 Re2 Re1 134.92(2) . 4_665 ?
C2 Re2 Re1 134.92(2) . 9_556 ?
C2 Re2 Re1 134.93(2) . 10_666 ?
C2 Re2 Se1 91.70(5) . . ?
C2 Re2 Se1 91.70(5) . 10_666 ?
C2 Re2 Se2 91.82(5) . . ?
C2 Re2 Se2 91.82(5) . 10_666 ?
C2 Re2 Cs1 50.87(6) . . ?
C2 Re2 Cs1 50.87(6) . 9_456 ?
Cs1 Re2 Cs1 101.75(12) 9_456 . ?
Re1 Se1 Re1 62.87(5) 9_556 . ?
Re1 Se1 Re2 62.84(5) 9_556 . ?
Re1 Se1 Cs1 105.75(15) . . ?
Re1 Se1 Cs1 154.22(7) 9_556 . ?
Re2 Se1 Re1 62.75(5) . . ?
Re2 Se1 Cs1 91.40(6) . . ?
Re1 Se2 Re1 62.98(5) 4_665 . ?
Re1 Se2 Re2 62.74(5) 4_665 . ?
Re1 Se2 Re2 62.71(5) . . ?
Re1 Se2 Cs1 96.72(11) . . ?
Re1 Se2 Cs1 145.74(18) 4_665 . ?
Re2 Se2 Cs1 83.69(18) . . ?
N1 C1 Re1 174.5(16) . . ?
C1 N1 Tb1 170.0(14) . . ?
Re2 C2 Cs1 102.1(5) . . ?
Re2 C2 Cs1 102.1(5) . 9_456 ?
N2 C2 Re2 180.0(14) . . ?
N2 C2 Cs1 77.9(5) . 9_456 ?
N2 C2 Cs1 77.9(5) . . ?
Cs1 C2 Cs1 155.7(10) 9_456 . ?
C2 N2 Cs1 83.2(4) . . ?
C2 N2 Cs1 83.2(4) . 9_456 ?
Cs1 N2 Cs1 166.3(7) 9_456 . ?
N1 Tb1 N1 83.4(7) 11_656 7_676 ?
N1 Tb1 N1 141.4(9) 4_775 11_656 ?
N1 Tb1 N1 83.4(7) 4_775 . ?
N1 Tb1 N1 109.4(8) 4_775 7_676 ?
N1 Tb1 N1 109.4(8) 11_656 . ?
N1 Tb1 N1 141.4(9) 7_676 . ?
O1A Tb1 N1 146.2(5) 4_775 7_676 ?
O1A Tb1 N1 77.7(6) 7_676 7_676 ?
O1A Tb1 N1 73.0(5) . 7_676 ?
O1A Tb1 N1 146.2(5) 11_656 . ?
O1A Tb1 N1 71.0(6) 11_656 7_676 ?
O1A Tb1 N1 146.2(5) . 11_656 ?
O1A Tb1 N1 77.7(6) . . ?
O1A Tb1 N1 73.0(5) 4_775 11_656 ?
O1A Tb1 N1 71.0(6) 4_775 . ?
O1A Tb1 N1 146.2(5) 7_676 4_775 ?
O1A Tb1 N1 71.0(6) . 4_775 ?
O1A Tb1 N1 73.0(5) 11_656 4_775 ?
O1A Tb1 N1 71.0(6) 7_676 11_656 ?
O1A Tb1 N1 77.7(6) 11_656 11_656 ?
O1A Tb1 N1 77.7(6) 4_775 4_775 ?
O1A Tb1 N1 73.0(5) 7_676 . ?
O1A Tb1 O1A 115.4(8) 7_676 4_775 ?
O1A Tb1 O1A 80.3(8) . 7_676 ?
O1A Tb1 O1A 137.7(7) . 4_775 ?
O1A Tb1 O1A 115.4(8) . 11_656 ?
O1A Tb1 O1A 80.3(8) 11_656 4_775 ?
O1A Tb1 O1A 137.7(7) 7_676 11_656 ?
C1A O1A Tb1 141.8(16) . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
C1A N1A Cs1 100.1(18) . . ?
Cs1 N1A H1AA 93.1 . . ?
Cs1 N1A H1AB 76.7 . . ?
O1A C1A N1A 122(2) . . ?
O1A C1A Cs1 112.8(17) . . ?
O1A C1A C2AB 119(3) . . ?
O1A C1A C2AA 123(3) . . ?
N1A C1A Cs1 60.3(16) . . ?
N1A C1A C2AB 118(3) . . ?
N1A C1A C2AA 112(3) . . ?
C2AB C1A Cs1 91(2) . . ?
C2AA C1A Cs1 110(3) . . ?
Se1 Cs1 Se1 106.0(3) . 4_675 ?
Se1 Cs1 C1A 81.2(4) . . ?
Se1 Cs1 C1A 123.5(4) 4_675 . ?
Se1 Cs1 C1A 81.2(4) 4_675 4_675 ?
Se1 Cs1 C1A 123.5(4) . 4_675 ?
Se1 Cs1 H1MA 147.1 4_675 . ?
Se1 Cs1 H1MA 105.3 . . ?
Se1 Cs1 H1MB 102.2 . . ?
Se1 Cs1 H1MB 147.2 4_675 . ?
C2 Cs1 Se1 54.9(4) 4_675 4_675 ?
C2 Cs1 Se1 80.6(5) 4_675 . ?
C2 Cs1 Se1 80.6(5) . 4_675 ?
C2 Cs1 Se1 54.9(4) . . ?
C2 Cs1 C2 104.2(3) . 4_675 ?
C2 Cs1 C1A 72.3(5) . 4_675 ?
C2 Cs1 C1A 72.3(5) 4_675 . ?
C2 Cs1 C1A 135.4(6) 4_675 4_675 ?
C2 Cs1 C1A 135.4(6) . . ?
C2 Cs1 H1MA 126.7 . . ?
C2 Cs1 H1MA 121.9 4_675 . ?
C2 Cs1 H1MB 148.1 4_675 . ?
C2 Cs1 H1MB 103.0 . . ?
N2 Cs1 Se1 71.4(4) 4_675 4_675 ?
N2 Cs1 Se1 64.4(3) 4_675 . ?
N2 Cs1 Se1 64.4(3) . 4_675 ?
N2 Cs1 Se1 71.4(4) . . ?
N2 Cs1 C2 100.3(3) 4_675 . ?
N2 Cs1 C2 19.0(6) . . ?
N2 Cs1 C2 19.0(6) 4_675 4_675 ?
N2 Cs1 C2 100.3(3) . 4_675 ?
N2 Cs1 N2 102.8(3) . 4_675 ?
N2 Cs1 C1A 152.5(5) 4_675 4_675 ?
N2 Cs1 C1A 61.8(4) . 4_675 ?
N2 Cs1 C1A 152.5(5) . . ?
N2 Cs1 C1A 61.8(4) 4_675 . ?
N2 Cs1 H1MA 114.4 4_675 . ?
N2 Cs1 H1MA 136.9 . . ?
N2 Cs1 H1MB 110.7 . . ?
N2 Cs1 H1MB 137.5 4_675 . ?
N1A Cs1 Se1 62.3(4) 4_675 4_675 ?
N1A Cs1 Se1 120.7(4) 4_675 . ?
N1A Cs1 Se1 120.7(4) . 4_675 ?
N1A Cs1 Se1 62.3(4) . . ?
N1A Cs1 C2 65.8(6) . 4_675 ?
N1A Cs1 C2 65.8(6) 4_675 . ?
N1A Cs1 C2 117.2(6) . . ?
N1A Cs1 C2 117.2(6) 4_675 4_675 ?
N1A Cs1 N2 133.1(5) . . ?
N1A Cs1 N2 133.1(5) 4_675 4_675 ?
N1A Cs1 N2 50.6(5) 4_675 . ?
N1A Cs1 N2 50.6(5) . 4_675 ?
N1A Cs1 N1A 175.6(8) 4_675 . ?
N1A Cs1 C1A 156.4(6) . 4_675 ?
N1A Cs1 C1A 19.7(5) 4_675 4_675 ?
N1A Cs1 C1A 19.7(5) . . ?
N1A Cs1 C1A 156.4(6) 4_675 . ?
N1A Cs1 H1MA 108.7 4_675 . ?
N1A Cs1 H1MA 67.0 . . ?
N1A Cs1 H1MB 89.0 4_675 . ?
N1A Cs1 H1MB 87.1 . . ?
C1A Cs1 C1A 141.2(8) 4_675 . ?
C1A Cs1 H1MA 52.7 . . ?
C1A Cs1 H1MA 89.8 4_675 . ?
C1A Cs1 H1MB 76.8 . . ?
C1A Cs1 H1MB 69.4 4_675 . ?
O1M Cs1 Se1 95.4(9) 4_675 4_675 ?
O1M Cs1 Se1 158.5(10) 4_675 . ?
O1M Cs1 Se1 95.4(9) . . ?
O1M Cs1 Se1 158.5(10) . 4_675 ?
O1M Cs1 C2 133.5(11) 4_675 . ?
O1M Cs1 C2 133.5(10) . 4_675 ?
O1M Cs1 C2 110.9(11) . . ?
O1M Cs1 C2 110.9(11) 4_675 4_675 ?
O1M Cs1 N2 122.4(10) 4_675 4_675 ?
O1M Cs1 N2 121.8(10) . 4_675 ?
O1M Cs1 N2 121.8(10) 4_675 . ?
O1M Cs1 N2 122.4(10) . . ?
O1M Cs1 N1A 104.7(10) . 4_675 ?
O1M Cs1 N1A 71.4(10) . . ?
O1M Cs1 N1A 71.4(10) 4_675 4_675 ?
O1M Cs1 N1A 104.7(10) 4_675 . ?
O1M Cs1 C1A 61.4(11) . . ?
O1M Cs1 C1A 61.4(11) 4_675 4_675 ?
O1M Cs1 C1A 85.0(11) . 4_675 ?
O1M Cs1 C1A 85.0(11) 4_675 . ?
O1M Cs1 O1M 63.3(19) 4_675 . ?
O1M Cs1 H1MA 15.8 . . ?
O1M Cs1 H1MA 53.2 4_675 . ?
O1M Cs1 H1MB 58.2 4_675 . ?
O1M Cs1 H1MB 15.8 . . ?
H1MA Cs1 H1MB 26.4 . . ?
Cs1 O1M H1MA 112.3 . . ?
Cs1 O1M H1MB 112.7 . . ?
H1MA O1M H1MB 101.5 . . ?
C3AB C3AB H3AA 110.3 4_785 . ?
C3AB C3AB H3AB 110.3 4_785 . ?
C3AB C3AB C2AB 107(4) 4_785 . ?
H3AA C3AB H3AB 108.6 . . ?
C2AB C3AB H3AA 110.3 . . ?
C2AB C3AB H3AB 110.3 . . ?
C1A C2AB C3AB 114(3) . . ?
C1A C2AB H2AA 108.8 . . ?
C1A C2AB H2AB 108.8 . . ?
C3AB C2AB H2AA 108.8 . . ?
C3AB C2AB H2AB 108.8 . . ?
H2AA C2AB H2AB 107.7 . . ?
C1A C2AA H2AC 110.6 . . ?
C1A C2AA H2AD 110.6 . . ?
H2AC C2AA H2AD 108.7 . . ?
C3AA C2AA C1A 106(5) . . ?
C3AA C2AA H2AC 110.6 . . ?
C3AA C2AA H2AD 110.6 . . ?
C2AA C3AA C3AA 107(6) . 4_785 ?
C2AA C3AA H3AC 110.2 . . ?
C2AA C3AA H3AD 110.2 . . ?
C3AA C3AA H3AC 110.2 4_785 . ?
C3AA C3AA H3AD 110.2 4_785 . ?
H3AC C3AA H3AD 108.5 . . ?

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
Tb1 O1A C1A N1A -43(5) . . . . ?
Tb1 O1A C1A Cs1 -111(2) . . . . ?
Tb1 O1A C1A C2AB 143(3) . . . . ?
Tb1 O1A C1A C2AA 114(4) . . . . ?
O1A C1A C2AB C3AB -38(5) . . . . ?
O1A C1A C2AA C3AA 41(7) . . . . ?
N1A C1A C2AB C3AB 148(3) . . . . ?
N1A C1A C2AA C3AA -159(5) . . . . ?
C1A C2AA C3AA C3AA -163(7) . . . 4_785 ?
Cs1 C2 N2 Cs1 180.000(1) . . . 9_456 ?
Cs1 C2 N2 Cs1 180.000(1) 9_456 . . . ?
Cs1 N1A C1A O1A -100(3) . . . . ?
Cs1 N1A C1A C2AB 74(3) . . . . ?
Cs1 N1A C1A C2AA 101(3) . . . . ?
Cs1 C1A C2AB C3AB -155(3) . . . . ?
Cs1 C1A C2AA C3AA -94(5) . . . . ?
C3AB C3AB C2AB C1A 176(4) 4_785 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(6)
2 0.09(6)

