# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_t
_audit_block_doi                 10.5517/cc77nmq
_database_code_depnum_ccdc_archive 'CCDC 215903'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b922626e 2010
2 10.1002/chem.200305422 2004
_audit_update_record             
;
2003-07-22 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Cu Li N4 O3 Se4'
_chemical_formula_weight         596.52

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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0852(2)
_cell_length_b                   15.3528(5)
_cell_length_c                   12.8314(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.232(2)
_cell_angle_gamma                90.00
_cell_volume                     1592.75(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    10356
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    10.522
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8220
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         24.00
_reflns_number_total             2499
_reflns_number_gt                2297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Kappa CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Slightly pseudo merohedral twinning; BASF = 0.03 with matrix
1 0 0 0 1 0 0 0 -1. The O-H distances were refined with the
restraint DFIX 0.85 0.02 O H
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0149P)²+6.5611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'mixed, refined at O1, O2, O3'
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2499
_refine_ls_number_parameters     219
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li -0.2599(12) 0.9677(6) 0.0902(7) 0.031(2) Uani 1 1 d . . .
Cu1 Cu -0.5000 1.0000 0.5000 0.0224(2) Uani 1 2 d S . .
Cu2 Cu 0.0000 1.0000 0.5000 0.0220(2) Uani 1 2 d S . .
Se1 Se -0.36988(7) 0.96748(3) 0.34585(4) 0.03003(19) Uani 1 1 d . . .
Se2 Se -0.50424(7) 1.14754(3) 0.46537(4) 0.02585(17) Uani 1 1 d . . .
Se3 Se 0.14252(7) 0.98531(3) 0.34632(4) 0.02490(17) Uani 1 1 d . . .
Se4 Se -0.01819(7) 1.14924(3) 0.48268(4) 0.02740(18) Uani 1 1 d . . .
N1 N -0.2853(6) 1.0802(3) 0.1861(3) 0.0275(11) Uani 1 1 d . . .
N2 N -0.3723(6) 1.2317(3) 0.2938(3) 0.0270(10) Uani 1 1 d . . .
N3 N 0.2093(6) 1.1129(3) 0.1994(3) 0.0296(11) Uani 1 1 d . . .
N4 N 0.0857(6) 1.2513(3) 0.3174(4) 0.0297(11) Uani 1 1 d . . .
C1 C -0.3499(6) 1.0776(3) 0.2819(4) 0.0220(11) Uani 1 1 d . . .
C2 C -0.3983(6) 1.1535(3) 0.3353(4) 0.0208(11) Uani 1 1 d . . .
C3 C -0.2621(8) 1.1605(4) 0.1457(4) 0.0356(14) Uani 1 1 d . . .
H3 H -0.2158 1.1656 0.0789 0.043 Uiso 1 1 calc . . .
C4 C -0.3036(8) 1.2345(4) 0.1983(4) 0.0343(14) Uani 1 1 d . . .
H4 H -0.2837 1.2889 0.1672 0.041 Uiso 1 1 calc . . .
C5 C 0.1437(6) 1.1004(3) 0.2930(4) 0.0214(11) Uani 1 1 d . . .
C6 C 0.0803(6) 1.1695(3) 0.3525(4) 0.0212(11) Uani 1 1 d . . .
C7 C 0.2151(8) 1.1962(4) 0.1654(5) 0.0396(15) Uani 1 1 d . . .
H7 H 0.2623 1.2080 0.1001 0.048 Uiso 1 1 calc . . .
C8 C 0.1544(8) 1.2637(4) 0.2231(5) 0.0351(14) Uani 1 1 d . . .
H8 H 0.1607 1.3206 0.1962 0.042 Uiso 1 1 calc . . .
O1 O -0.0674(5) 0.9013(3) 0.1396(3) 0.0324(9) Uani 1 1 d D . .
H1A H -0.089(9) 0.850(2) 0.157(6) 0.06(2) Uiso 1 1 d D . .
H1B H -0.034(11) 0.928(6) 0.194(5) 0.11(4) Uiso 1 1 d D . .
O2 O -0.2243(5) 1.0171(3) -0.0485(3) 0.0337(10) Uani 1 1 d D . .
H2A H -0.221(11) 0.977(4) -0.095(5) 0.09(3) Uiso 1 1 d D . .
H2B H -0.140(5) 1.045(4) -0.068(5) 0.038(18) Uiso 1 1 d D . .
O3 O -0.4543(6) 0.8996(3) 0.0732(4) 0.0397(10) Uani 1 1 d D . .
H3A H -0.544(6) 0.926(5) 0.062(7) 0.09(3) Uiso 1 1 d D . .
H3B H -0.468(10) 0.855(3) 0.111(5) 0.08(3) Uiso 1 1 d 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
Li1 O3 1.900(11) . ?
Li1 O2 1.957(10) . ?
Li1 O1 1.964(11) . ?
Li1 N1 2.131(10) . ?
Cu1 Se1 2.2990(5) . ?
Cu1 Se1 2.2990(5) 3_476 ?
Cu1 Se2 2.3086(5) 3_476 ?
Cu1 Se2 2.3086(5) . ?
Cu2 Se3 2.2991(5) 3_576 ?
Cu2 Se3 2.2991(5) . ?
Cu2 Se4 2.3066(5) . ?
Cu2 Se4 2.3066(5) 3_576 ?
Se1 C1 1.887(5) . ?
Se2 C2 1.882(5) . ?
Se3 C5 1.895(5) . ?
Se4 C6 1.879(5) . ?
N1 C1 1.338(7) . ?
N1 C3 1.351(7) . ?
N2 C2 1.330(7) . ?
N2 C4 1.347(7) . ?
N3 C5 1.329(7) . ?
N3 C7 1.352(8) . ?
N4 C6 1.334(7) . ?
N4 C8 1.347(7) . ?
C1 C2 1.408(7) . ?
C3 C4 1.364(8) . ?
C5 C6 1.405(7) . ?
C7 C8 1.366(9) . ?

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
O3 Li1 O2 103.5(5) . . ?
O3 Li1 O1 113.9(5) . . ?
O2 Li1 O1 112.1(5) . . ?
O3 Li1 N1 115.5(5) . . ?
O2 Li1 N1 103.1(4) . . ?
O1 Li1 N1 108.2(5) . . ?
Se1 Cu1 Se1 180.0 . 3_476 ?
Se1 Cu1 Se2 86.903(18) . 3_476 ?
Se1 Cu1 Se2 93.097(18) 3_476 3_476 ?
Se1 Cu1 Se2 93.097(18) . . ?
Se1 Cu1 Se2 86.903(18) 3_476 . ?
Se2 Cu1 Se2 180.0 3_476 . ?
Se3 Cu2 Se3 180.000(1) 3_576 . ?
Se3 Cu2 Se4 87.319(18) 3_576 . ?
Se3 Cu2 Se4 92.681(18) . . ?
Se3 Cu2 Se4 92.681(18) 3_576 3_576 ?
Se3 Cu2 Se4 87.319(18) . 3_576 ?
Se4 Cu2 Se4 180.00(3) . 3_576 ?
C1 Se1 Cu1 102.70(15) . . ?
C2 Se2 Cu1 102.24(15) . . ?
C5 Se3 Cu2 102.80(16) . . ?
C6 Se4 Cu2 102.91(15) . . ?
C1 N1 C3 115.8(4) . . ?
C1 N1 Li1 123.1(4) . . ?
C3 N1 Li1 120.2(4) . . ?
C2 N2 C4 117.3(5) . . ?
C5 N3 C7 116.2(5) . . ?
C6 N4 C8 116.8(5) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 Se1 117.4(4) . . ?
C2 C1 Se1 120.4(4) . . ?
N2 C2 C1 120.5(5) . . ?
N2 C2 Se2 118.2(4) . . ?
C1 C2 Se2 121.3(4) . . ?
N1 C3 C4 122.3(5) . . ?
N2 C4 C3 121.8(5) . . ?
N3 C5 C6 122.0(5) . . ?
N3 C5 Se3 117.6(4) . . ?
C6 C5 Se3 120.4(4) . . ?
N4 C6 C5 120.9(5) . . ?
N4 C6 Se4 118.1(4) . . ?
C5 C6 Se4 121.0(4) . . ?
N3 C7 C8 122.0(5) . . ?
N4 C8 C7 122.0(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_klk07
_audit_block_doi                 10.5517/cc66xq0
_database_code_depnum_ccdc_archive 'CCDC 185402'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/om020431l 2002
_audit_update_record             
;
2002-05-08 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;

_chemical_formula_sum            'C36.50 H31 B Cl F4 N3 O P Re'
_chemical_formula_weight         867.07

_exptl_crystal_colour            red


_diffrn_radiation_type           Mo-Ka
_diffrn_measurement_device       'Nonius KappaCCD'
_ccdc_temp_data_collection       173



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.620(3)
_cell_length_b                   12.110(2)
_cell_length_c                   21.411(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.79(3)
_cell_angle_gamma                90.00
_cell_volume                     3414.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15163
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_type   Scalepack
_exptl_absorpt_correction_T_min  0.3543
_exptl_absorpt_correction_T_max  0.3999
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13210
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7810
_reflns_number_gt                6635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0206P)²+4.6237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7810
_refine_ls_number_parameters     451
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.663312(9) 0.223260(10) 0.557481(6) 0.02286(5) Uani 1 1 d . . .
P1 P 0.79833(6) 0.12844(6) 0.52642(4) 0.02218(16) Uani 1 1 d . . .
N1 N 0.66838(18) 0.0302(2) 0.64471(12) 0.0242(5) Uani 1 1 d . . .
C1 C 0.6205(2) -0.0404(3) 0.67130(14) 0.0251(6) Uani 1 1 d . . .
F1 F 0.7004(2) 0.5484(3) 0.31898(16) 0.0979(12) Uani 1 1 d . . .
B1 B 0.6177(4) 0.5474(4) 0.3423(2) 0.0478(11) Uani 1 1 d . . .
N2 N 0.68175(18) 0.1234(2) 0.62884(12) 0.0252(5) Uani 1 1 d . . .
F2 F 0.6257(3) 0.6105(3) 0.39434(19) 0.1193(14) Uani 1 1 d . . .
N3 N 0.5718(2) 0.1535(2) 0.49748(13) 0.0314(6) Uani 1 1 d . . .
O3 O 0.50717(19) 0.1137(2) 0.45559(13) 0.0494(7) Uani 1 1 d . . .
F3 F 0.5353(2) 0.5874(3) 0.29518(18) 0.1042(12) Uani 1 1 d . . .
F4 F 0.5942(2) 0.4410(2) 0.35779(14) 0.0695(7) Uani 1 1 d . . .
C11 C 0.6664(2) -0.1518(3) 0.68471(14) 0.0284(7) Uani 1 1 d . . .
C12 C 0.6068(3) -0.2468(3) 0.67431(18) 0.0375(8) Uani 1 1 d . . .
H12A H 0.5350 -0.2406 0.6601 0.045 Uiso 1 1 calc R . .
C13 C 0.6514(3) -0.3499(3) 0.68454(19) 0.0478(10) Uani 1 1 d . . .
H13A H 0.6102 -0.4143 0.6776 0.057 Uiso 1 1 calc R . .
C14 C 0.7561(3) -0.3594(3) 0.70489(18) 0.0467(10) Uani 1 1 d . . .
H14A H 0.7866 -0.4305 0.7108 0.056 Uiso 1 1 calc R . .
C15 C 0.8159(3) -0.2667(3) 0.71655(18) 0.0424(9) Uani 1 1 d . . .
H15A H 0.8876 -0.2738 0.7316 0.051 Uiso 1 1 calc R . .
C16 C 0.7718(3) -0.1623(3) 0.70629(15) 0.0335(7) Uani 1 1 d . . .
H16A H 0.8134 -0.0983 0.7140 0.040 Uiso 1 1 calc R . .
C21 C 0.5255(2) -0.0056(3) 0.68732(15) 0.0267(6) Uani 1 1 d . . .
C22 C 0.4893(3) -0.0627(3) 0.73318(19) 0.0417(9) Uani 1 1 d . . .
H22A H 0.5252 -0.1255 0.7539 0.050 Uiso 1 1 calc R . .
C23 C 0.4012(3) -0.0288(4) 0.7491(2) 0.0515(11) Uani 1 1 d . . .
H23A H 0.3775 -0.0684 0.7806 0.062 Uiso 1 1 calc R . .
C24 C 0.3481(3) 0.0619(3) 0.71935(19) 0.0422(9) Uani 1 1 d . . .
H24A H 0.2869 0.0837 0.7294 0.051 Uiso 1 1 calc R . .
C25 C 0.3845(3) 0.1202(3) 0.67524(18) 0.0403(8) Uani 1 1 d . . .
H25A H 0.3493 0.1842 0.6556 0.048 Uiso 1 1 calc R . .
C26 C 0.4722(2) 0.0869(3) 0.65898(17) 0.0347(8) Uani 1 1 d . . .
H26A H 0.4960 0.1279 0.6280 0.042 Uiso 1 1 calc R . .
C41 C 0.6492(3) 0.4048(3) 0.5197(2) 0.0465(10) Uani 1 1 d . . .
H41A H 0.6318 0.4286 0.4735 0.056 Uiso 1 1 calc R . .
C42 C 0.7473(3) 0.3904(3) 0.5599(2) 0.0508(11) Uani 1 1 d . . .
H42A H 0.8121 0.4020 0.5470 0.061 Uiso 1 1 calc R . .
C43 C 0.7394(3) 0.3667(3) 0.6233(2) 0.0438(9) Uani 1 1 d . . .
H43A H 0.7971 0.3601 0.6627 0.053 Uiso 1 1 calc R . .
C44 C 0.6349(3) 0.3662(3) 0.62164(18) 0.0374(8) Uani 1 1 d . . .
H44A H 0.6059 0.3590 0.6599 0.045 Uiso 1 1 calc R . .
C45 C 0.5799(3) 0.3889(3) 0.55849(18) 0.0378(8) Uani 1 1 d . . .
H45A H 0.5048 0.4000 0.5440 0.045 Uiso 1 1 calc R . .
C51 C 0.7907(2) -0.0211(2) 0.53339(15) 0.0258(6) Uani 1 1 d . . .
C52 C 0.8697(3) -0.0832(3) 0.57075(16) 0.0335(7) Uani 1 1 d . . .
H52A H 0.9294 -0.0474 0.5950 0.040 Uiso 1 1 calc R . .
C53 C 0.8620(3) -0.1973(3) 0.57297(19) 0.0415(9) Uani 1 1 d . . .
H53A H 0.9166 -0.2393 0.5985 0.050 Uiso 1 1 calc R . .
C54 C 0.7760(3) -0.2495(3) 0.5384(2) 0.0444(10) Uani 1 1 d . . .
H54A H 0.7708 -0.3276 0.5402 0.053 Uiso 1 1 calc R . .
C55 C 0.6973(3) -0.1890(3) 0.5010(2) 0.0488(10) Uani 1 1 d . . .
H55A H 0.6377 -0.2254 0.4773 0.059 Uiso 1 1 calc R . .
C56 C 0.7043(3) -0.0747(3) 0.4979(2) 0.0423(9) Uani 1 1 d . . .
H56A H 0.6501 -0.0334 0.4715 0.051 Uiso 1 1 calc R . .
C61 C 0.9213(2) 0.1671(3) 0.57865(14) 0.0245(6) Uani 1 1 d . . .
C62 C 0.9377(3) 0.1549(3) 0.64569(16) 0.0327(7) Uani 1 1 d . . .
H62A H 0.8848 0.1281 0.6632 0.039 Uiso 1 1 calc R . .
C63 C 1.0314(3) 0.1820(3) 0.68634(17) 0.0387(8) Uani 1 1 d . . .
H63A H 1.0430 0.1725 0.7317 0.046 Uiso 1 1 calc R . .
C64 C 1.1080(3) 0.2228(3) 0.66101(19) 0.0421(9) Uani 1 1 d . . .
H64A H 1.1718 0.2418 0.6891 0.051 Uiso 1 1 calc R . .
C65 C 1.0921(3) 0.2359(3) 0.5955(2) 0.0428(9) Uani 1 1 d . . .
H65A H 1.1448 0.2643 0.5784 0.051 Uiso 1 1 calc R . .
C66 C 0.9986(3) 0.2076(3) 0.55386(17) 0.0339(8) Uani 1 1 d . . .
H66A H 0.9881 0.2162 0.5085 0.041 Uiso 1 1 calc R . .
C71 C 0.8061(2) 0.1515(3) 0.44388(14) 0.0244(6) Uani 1 1 d . . .
C72 C 0.7665(3) 0.2454(3) 0.41065(18) 0.0438(9) Uani 1 1 d . . .
H72A H 0.7301 0.2964 0.4299 0.053 Uiso 1 1 calc R . .
C73 C 0.7789(4) 0.2666(4) 0.3497(2) 0.0564(12) Uani 1 1 d . . .
H73A H 0.7519 0.3323 0.3276 0.068 Uiso 1 1 calc R . .
C74 C 0.8304(3) 0.1922(3) 0.32094(16) 0.0401(9) Uani 1 1 d . . .
H74A H 0.8410 0.2076 0.2796 0.048 Uiso 1 1 calc R . .
C75 C 0.8661(3) 0.0966(3) 0.35213(16) 0.0347(8) Uani 1 1 d . . .
H75A H 0.8992 0.0441 0.3316 0.042 Uiso 1 1 calc R . .
C76 C 0.8547(3) 0.0750(3) 0.41371(16) 0.0327(7) Uani 1 1 d . . .
H76A H 0.8799 0.0081 0.4350 0.039 Uiso 1 1 calc R . .
C100 C 1.0713(8) 0.5158(10) 0.5499(5) 0.107(6) Uani 0.50 1 d PD . .
H10A H 1.1234 0.4645 0.5703 0.129 Uiso 0.50 1 d PR . .
H10B H 1.1027 0.5859 0.5471 0.129 Uiso 0.50 1 d PR . .
Cl1 Cl 0.9828(3) 0.5299(3) 0.5978(2) 0.1045(11) Uani 0.50 1 d PD . .
Cl2 Cl 1.0133(4) 0.4694(3) 0.4731(2) 0.1241(14) Uani 0.50 1 d PD . .


_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 N3 1.761(3) . ?
Re1 N2 1.914(3) . ?
Re1 C44 2.303(3) . ?
Re1 C45 2.308(3) . ?
Re1 C43 2.309(4) . ?
Re1 C42 2.319(4) . ?
Re1 C41 2.334(3) . ?
Re1 P1 2.4015(9) . ?
P1 C71 1.819(3) . ?
P1 C51 1.822(3) . ?
P1 C61 1.822(3) . ?
N1 N2 1.206(4) . ?
N1 C1 1.292(4) . ?
C1 C21 1.482(4) . ?
C1 C11 1.485(4) . ?
F1 B1 1.344(5) . ?
B1 F2 1.332(6) . ?
B1 F4 1.388(5) . ?
B1 F3 1.391(6) . ?
N3 O3 1.187(4) . ?
C11 C12 1.392(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.381(5) . ?
C13 C14 1.386(6) . ?
C14 C15 1.372(6) . ?
C15 C16 1.393(5) . ?
C21 C26 1.388(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.378(6) . ?
C24 C25 1.370(5) . ?
C25 C26 1.386(5) . ?
C41 C42 1.403(6) . ?
C41 C45 1.420(5) . ?
C42 C43 1.417(6) . ?
C43 C44 1.415(5) . ?
C44 C45 1.396(5) . ?
C51 C52 1.387(5) . ?
C51 C56 1.389(5) . ?
C52 C53 1.387(5) . ?
C53 C54 1.371(6) . ?
C54 C55 1.374(6) . ?
C55 C56 1.390(5) . ?
C61 C66 1.384(4) . ?
C61 C62 1.403(4) . ?
C62 C63 1.389(5) . ?
C63 C64 1.384(6) . ?
C64 C65 1.374(6) . ?
C65 C66 1.397(5) . ?
C71 C72 1.377(5) . ?
C71 C76 1.390(4) . ?
C72 C73 1.383(5) . ?
C73 C74 1.379(5) . ?
C74 C75 1.363(5) . ?
C75 C76 1.392(4) . ?
C100 Cl2 1.145(11) 3_766 ?
C100 Cl2 1.727(11) . ?
C100 Cl1 1.780(10) . ?
Cl1 Cl2 1.533(6) 3_766 ?
Cl2 C100 1.145(11) 3_766 ?
Cl2 Cl2 1.491(9) 3_766 ?
Cl2 Cl1 1.533(6) 3_766 ?

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
N3 Re1 N2 101.76(12) . . ?
N3 Re1 C44 126.90(13) . . ?
N2 Re1 C44 90.35(12) . . ?
N3 Re1 C45 99.52(13) . . ?
N2 Re1 C45 120.41(12) . . ?
C44 Re1 C45 35.24(13) . . ?
N3 Re1 C43 158.44(13) . . ?
N2 Re1 C43 92.36(13) . . ?
C44 Re1 C43 35.73(13) . . ?
C45 Re1 C43 59.04(14) . . ?
N3 Re1 C42 133.50(15) . . ?
N2 Re1 C42 124.74(15) . . ?
C44 Re1 C42 59.18(13) . . ?
C45 Re1 C42 58.81(14) . . ?
C43 Re1 C42 35.66(15) . . ?
N3 Re1 C41 102.64(15) . . ?
N2 Re1 C41 148.67(12) . . ?
C44 Re1 C41 59.15(13) . . ?
C45 Re1 C41 35.63(12) . . ?
C43 Re1 C41 59.13(15) . . ?
C42 Re1 C41 35.10(15) . . ?
N3 Re1 P1 91.03(9) . . ?
N2 Re1 P1 88.02(8) . . ?
C44 Re1 P1 141.42(10) . . ?
C45 Re1 P1 146.26(9) . . ?
C43 Re1 P1 105.82(10) . . ?
C42 Re1 P1 90.89(9) . . ?
C41 Re1 P1 110.83(10) . . ?
C71 P1 C51 104.52(14) . . ?
C71 P1 C61 106.51(14) . . ?
C51 P1 C61 105.51(14) . . ?
C71 P1 Re1 115.76(10) . . ?
C51 P1 Re1 112.89(10) . . ?
C61 P1 Re1 110.88(10) . . ?
N2 N1 C1 150.8(3) . . ?
N1 C1 C21 118.9(3) . . ?
N1 C1 C11 116.9(3) . . ?
C21 C1 C11 124.3(3) . . ?
F2 B1 F1 114.1(5) . . ?
F2 B1 F4 107.9(4) . . ?
F1 B1 F4 111.3(4) . . ?
F2 B1 F3 106.6(4) . . ?
F1 B1 F3 108.9(4) . . ?
F4 B1 F3 107.7(4) . . ?
N1 N2 Re1 144.8(2) . . ?
O3 N3 Re1 175.3(3) . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 C1 121.3(3) . . ?
C16 C11 C1 119.6(3) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 C14 120.1(4) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 120.1(3) . . ?
C15 C16 C11 120.0(3) . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 C1 121.3(3) . . ?
C22 C21 C1 120.7(3) . . ?
C23 C22 C21 120.6(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 120.9(3) . . ?
C42 C41 C45 107.2(3) . . ?
C42 C41 Re1 71.9(2) . . ?
C45 C41 Re1 71.21(19) . . ?
C41 C42 C43 108.6(3) . . ?
C41 C42 Re1 73.0(2) . . ?
C43 C42 Re1 71.8(2) . . ?
C44 C43 C42 107.4(4) . . ?
C44 C43 Re1 71.9(2) . . ?
C42 C43 Re1 72.6(2) . . ?
C45 C44 C43 108.1(3) . . ?
C45 C44 Re1 72.59(19) . . ?
C43 C44 Re1 72.36(19) . . ?
C44 C45 C41 108.7(3) . . ?
C44 C45 Re1 72.17(19) . . ?
C41 C45 Re1 73.16(19) . . ?
C52 C51 C56 119.1(3) . . ?
C52 C51 P1 122.3(2) . . ?
C56 C51 P1 118.6(3) . . ?
C51 C52 C53 120.4(3) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C55 120.0(4) . . ?
C54 C55 C56 120.4(4) . . ?
C51 C56 C55 119.9(3) . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 P1 121.7(2) . . ?
C62 C61 P1 118.8(2) . . ?
C63 C62 C61 119.8(3) . . ?
C64 C63 C62 120.2(3) . . ?
C65 C64 C63 120.3(3) . . ?
C64 C65 C66 120.2(4) . . ?
C61 C66 C65 120.1(3) . . ?
C72 C71 C76 118.7(3) . . ?
C72 C71 P1 121.1(2) . . ?
C76 C71 P1 120.1(2) . . ?
C71 C72 C73 121.0(3) . . ?
C74 C73 C72 119.9(4) . . ?
C75 C74 C73 119.7(3) . . ?
C74 C75 C76 120.8(3) . . ?
C71 C76 C75 119.8(3) . . ?
Cl2 C100 Cl2 58.4(7) 3_766 . ?
Cl2 C100 Cl1 58.5(5) 3_766 . ?
Cl2 C100 Cl1 111.6(7) . . ?
Cl2 Cl1 C100 39.6(4) 3_766 . ?
C100 Cl2 Cl2 80.7(7) 3_766 3_766 ?
C100 Cl2 Cl1 81.9(7) 3_766 3_766 ?
Cl2 Cl2 Cl1 147.2(5) 3_766 3_766 ?
C100 Cl2 C100 121.6(7) 3_766 . ?
Cl2 Cl2 C100 40.9(4) 3_766 . ?
Cl1 Cl2 C100 144.9(5) 3_766 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_185402-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1694602'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jnucmat.2010.08.042 2010
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_database_code_ICSD              185402
_chemical_name_systematic        
;
Gadolinium Thorium Zirconium Aluminium Oxide (1.85/0.15/1.85/0.15/7)
;
_chemical_formula_sum            'Al0.15 Gd1.85 O7 Th0.15 Zr1.85'
_cell_length_a                   10.592
_cell_length_b                   10.592
_cell_length_c                   10.592
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1188.32
_cell_formula_units_Z            8
_symmetry_space_group_name_H-M   'F d -3 m Z'
_symmetry_Int_Tables_number      227
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-z, y+3/4, x+3/4'
2 'z+3/4, -y, x+3/4'
3 'z+3/4, y+3/4, -x'
4 '-z, -y, -x'
5 'y+3/4, x+3/4, -z'
6 '-y, x+3/4, z+3/4'
7 'y+3/4, -x, z+3/4'
8 '-y, -x, -z'
9 'x+3/4, -z, y+3/4'
10 'x+3/4, z+3/4, -y'
11 '-x, z+3/4, y+3/4'
12 '-x, -z, -y'
13 '-z, x+3/4, y+3/4'
14 'z+3/4, x+3/4, -y'
15 'z+3/4, -x, y+3/4'
16 '-z, -x, -y'
17 'y+3/4, -z, x+3/4'
18 '-y, z+3/4, x+3/4'
19 'y+3/4, z+3/4, -x'
20 '-y, -z, -x'
21 'x+3/4, y+3/4, -z'
22 'x+3/4, -y, z+3/4'
23 '-x, y+3/4, z+3/4'
24 '-x, -y, -z'
25 'z, -y+1/4, -x+1/4'
26 '-z+1/4, y, -x+1/4'
27 '-z+1/4, -y+1/4, x'
28 'z, y, x'
29 '-y+1/4, -x+1/4, z'
30 'y, -x+1/4, -z+1/4'
31 '-y+1/4, x, -z+1/4'
32 'y, x, z'
33 '-x+1/4, z, -y+1/4'
34 '-x+1/4, -z+1/4, y'
35 'x, -z+1/4, -y+1/4'
36 'x, z, y'
37 'z, -x+1/4, -y+1/4'
38 '-z+1/4, -x+1/4, y'
39 '-z+1/4, x, -y+1/4'
40 'z, x, y'
41 '-y+1/4, z, -x+1/4'
42 'y, -z+1/4, -x+1/4'
43 '-y+1/4, -z+1/4, x'
44 'y, z, x'
45 '-x+1/4, -y+1/4, z'
46 '-x+1/4, y, -z+1/4'
47 'x, -y+1/4, -z+1/4'
48 'x, y, z'
49 '-z, y+1/4, x+1/4'
50 '-z+1/2, y+3/4, x+1/4'
51 '-z+1/2, y+1/4, x+3/4'
52 'z+3/4, -y+1/2, x+1/4'
53 'z+1/4, -y, x+1/4'
54 'z+1/4, -y+1/2, x+3/4'
55 'z+3/4, y+1/4, -x+1/2'
56 'z+1/4, y+3/4, -x+1/2'
57 'z+1/4, y+1/4, -x'
58 '-z, -y+1/2, -x+1/2'
59 '-z+1/2, -y, -x+1/2'
60 '-z+1/2, -y+1/2, -x'
61 'y+3/4, x+1/4, -z+1/2'
62 'y+1/4, x+3/4, -z+1/2'
63 'y+1/4, x+1/4, -z'
64 '-y, x+1/4, z+1/4'
65 '-y+1/2, x+3/4, z+1/4'
66 '-y+1/2, x+1/4, z+3/4'
67 'y+3/4, -x+1/2, z+1/4'
68 'y+1/4, -x, z+1/4'
69 'y+1/4, -x+1/2, z+3/4'
70 '-y, -x+1/2, -z+1/2'
71 '-y+1/2, -x, -z+1/2'
72 '-y+1/2, -x+1/2, -z'
73 'x+3/4, -z+1/2, y+1/4'
74 'x+1/4, -z, y+1/4'
75 'x+1/4, -z+1/2, y+3/4'
76 'x+3/4, z+1/4, -y+1/2'
77 'x+1/4, z+3/4, -y+1/2'
78 'x+1/4, z+1/4, -y'
79 '-x, z+1/4, y+1/4'
80 '-x+1/2, z+3/4, y+1/4'
81 '-x+1/2, z+1/4, y+3/4'
82 '-x, -z+1/2, -y+1/2'
83 '-x+1/2, -z, -y+1/2'
84 '-x+1/2, -z+1/2, -y'
85 '-z, x+1/4, y+1/4'
86 '-z+1/2, x+3/4, y+1/4'
87 '-z+1/2, x+1/4, y+3/4'
88 'z+3/4, x+1/4, -y+1/2'
89 'z+1/4, x+3/4, -y+1/2'
90 'z+1/4, x+1/4, -y'
91 'z+3/4, -x+1/2, y+1/4'
92 'z+1/4, -x, y+1/4'
93 'z+1/4, -x+1/2, y+3/4'
94 '-z, -x+1/2, -y+1/2'
95 '-z+1/2, -x, -y+1/2'
96 '-z+1/2, -x+1/2, -y'
97 'y+3/4, -z+1/2, x+1/4'
98 'y+1/4, -z, x+1/4'
99 'y+1/4, -z+1/2, x+3/4'
100 '-y, z+1/4, x+1/4'
101 '-y+1/2, z+3/4, x+1/4'
102 '-y+1/2, z+1/4, x+3/4'
103 'y+3/4, z+1/4, -x+1/2'
104 'y+1/4, z+3/4, -x+1/2'
105 'y+1/4, z+1/4, -x'
106 '-y, -z+1/2, -x+1/2'
107 '-y+1/2, -z, -x+1/2'
108 '-y+1/2, -z+1/2, -x'
109 'x+3/4, y+1/4, -z+1/2'
110 'x+1/4, y+3/4, -z+1/2'
111 'x+1/4, y+1/4, -z'
112 'x+3/4, -y+1/2, z+1/4'
113 'x+1/4, -y, z+1/4'
114 'x+1/4, -y+1/2, z+3/4'
115 '-x, y+1/4, z+1/4'
116 '-x+1/2, y+3/4, z+1/4'
117 '-x+1/2, y+1/4, z+3/4'
118 '-x, -y+1/2, -z+1/2'
119 '-x+1/2, -y, -z+1/2'
120 '-x+1/2, -y+1/2, -z'
121 'z, -y+3/4, -x+3/4'
122 'z+1/2, -y+1/4, -x+3/4'
123 'z+1/2, -y+3/4, -x+1/4'
124 '-z+1/4, y+1/2, -x+3/4'
125 '-z+3/4, y, -x+3/4'
126 '-z+3/4, y+1/2, -x+1/4'
127 '-z+1/4, -y+3/4, x+1/2'
128 '-z+3/4, -y+1/4, x+1/2'
129 '-z+3/4, -y+3/4, x'
130 'z, y+1/2, x+1/2'
131 'z+1/2, y, x+1/2'
132 'z+1/2, y+1/2, x'
133 '-y+1/4, -x+3/4, z+1/2'
134 '-y+3/4, -x+1/4, z+1/2'
135 '-y+3/4, -x+3/4, z'
136 'y, -x+3/4, -z+3/4'
137 'y+1/2, -x+1/4, -z+3/4'
138 'y+1/2, -x+3/4, -z+1/4'
139 '-y+1/4, x+1/2, -z+3/4'
140 '-y+3/4, x, -z+3/4'
141 '-y+3/4, x+1/2, -z+1/4'
142 'y, x+1/2, z+1/2'
143 'y+1/2, x, z+1/2'
144 'y+1/2, x+1/2, z'
145 '-x+1/4, z+1/2, -y+3/4'
146 '-x+3/4, z, -y+3/4'
147 '-x+3/4, z+1/2, -y+1/4'
148 '-x+1/4, -z+3/4, y+1/2'
149 '-x+3/4, -z+1/4, y+1/2'
150 '-x+3/4, -z+3/4, y'
151 'x, -z+3/4, -y+3/4'
152 'x+1/2, -z+1/4, -y+3/4'
153 'x+1/2, -z+3/4, -y+1/4'
154 'x, z+1/2, y+1/2'
155 'x+1/2, z, y+1/2'
156 'x+1/2, z+1/2, y'
157 'z, -x+3/4, -y+3/4'
158 'z+1/2, -x+1/4, -y+3/4'
159 'z+1/2, -x+3/4, -y+1/4'
160 '-z+1/4, -x+3/4, y+1/2'
161 '-z+3/4, -x+1/4, y+1/2'
162 '-z+3/4, -x+3/4, y'
163 '-z+1/4, x+1/2, -y+3/4'
164 '-z+3/4, x, -y+3/4'
165 '-z+3/4, x+1/2, -y+1/4'
166 'z, x+1/2, y+1/2'
167 'z+1/2, x, y+1/2'
168 'z+1/2, x+1/2, y'
169 '-y+1/4, z+1/2, -x+3/4'
170 '-y+3/4, z, -x+3/4'
171 '-y+3/4, z+1/2, -x+1/4'
172 'y, -z+3/4, -x+3/4'
173 'y+1/2, -z+1/4, -x+3/4'
174 'y+1/2, -z+3/4, -x+1/4'
175 '-y+1/4, -z+3/4, x+1/2'
176 '-y+3/4, -z+1/4, x+1/2'
177 '-y+3/4, -z+3/4, x'
178 'y, z+1/2, x+1/2'
179 'y+1/2, z, x+1/2'
180 'y+1/2, z+1/2, x'
181 '-x+1/4, -y+3/4, z+1/2'
182 '-x+3/4, -y+1/4, z+1/2'
183 '-x+3/4, -y+3/4, z'
184 '-x+1/4, y+1/2, -z+3/4'
185 '-x+3/4, y, -z+3/4'
186 '-x+3/4, y+1/2, -z+1/4'
187 'x, -y+3/4, -z+3/4'
188 'x+1/2, -y+1/4, -z+3/4'
189 'x+1/2, -y+3/4, -z+1/4'
190 'x, y+1/2, z+1/2'
191 'x+1/2, y, z+1/2'
192 'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Gd1 Gd3+ 0.5 0.5 0.5
Th1 Th4+ 0.5 0.5 0.5
Zr1 Zr4+ 0 0 0
Al1 Al3+ 0 0 0
O1 O2- 0.346 0.125 0.125
O2 O2- 0.125 0.125 0.125

#End of data_185402-ICSD


####################################################################### 
# 
# 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_klk12
_database_code_depnum_ccdc_archive 'CCDC 2159502'
loop_
_audit_author_name
_audit_author_address
'Frank Hampel'
;Friedrich Alexander Universitat Erlangen Nurnberg
Germany
;
_audit_update_record             
;
2022-03-16 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H29 N3 O P Re, C H2 Cl2'
_chemical_formula_sum            'C37 H31 Cl2 N3 O P Re'
_chemical_formula_weight         821.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.4775(2)
_cell_length_b                   18.2342(5)
_cell_length_c                   34.1669(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6527.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_correction_T_min  0.5039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10292
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3439
_reflns_number_total             5709
_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       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      0.973
_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)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All Cl(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,
  H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C15) = Uanis(C11)
Uanis(C12) = Uanis(C11) = Uanis(C15) = Uanis(C14) = Uanis(C13)
3.a Riding coordinates:
 Cl11(H11,H12,H13,H14,H15,H22,H23,H24,H25,H26,H32,H33,H34,H35,H36,H42,H43,H44,
 H45,H46,H52,H53,H54,H55,H56,H63,H64,H65,H66)
3.b Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 1.21430(3) 0.15365(2) 0.61221(2) 0.01937(9) Uani 1 1 d . . . . .
P1 P 1.06303(17) 0.20188(10) 0.56756(4) 0.0197(4) Uani 1 1 d . . . . .
O1 O 1.4037(4) 0.1549(3) 0.54808(12) 0.0378(13) Uani 1 1 d . . . . .
N1 N 1.3278(5) 0.1597(3) 0.57446(14) 0.0257(14) Uani 1 1 d . . . . .
N10 N 1.2181(6) 0.2575(3) 0.63840(13) 0.0213(13) Uani 1 1 d . . . . .
C11 C 1.0816(7) 0.0912(4) 0.65425(18) 0.0316(9) Uani 1 1 d . . . . .
N11 N 1.1080(5) 0.2950(3) 0.64790(13) 0.0186(14) Uani 1 1 d . . . . .
C12 C 1.1862(7) 0.1122(4) 0.67695(19) 0.0316(9) Uani 1 1 d . . . . .
C13 C 1.2978(7) 0.0808(4) 0.66171(18) 0.0316(9) Uani 1 1 d . . . . .
C14 C 1.2605(7) 0.0377(4) 0.62736(18) 0.0316(9) Uani 1 1 d . . . . .
C15 C 1.1249(7) 0.0431(4) 0.62359(17) 0.0316(9) Uani 1 1 d . . . . .
C21 C 1.0837(6) 0.1638(4) 0.51828(17) 0.0199(16) Uani 1 1 d . . . . .
C22 C 1.0687(7) 0.2068(4) 0.48522(18) 0.0310(19) Uani 1 1 d . . . . .
C23 C 1.0813(8) 0.1750(4) 0.44811(19) 0.039(2) Uani 1 1 d . . . . .
C24 C 1.1071(7) 0.1022(4) 0.44402(19) 0.037(2) Uani 1 1 d . . . . .
C25 C 1.1254(7) 0.0586(4) 0.47684(19) 0.0323(19) Uani 1 1 d . . . . .
C26 C 1.1130(7) 0.0894(4) 0.51405(18) 0.0305(19) Uani 1 1 d . . . . .
C31 C 0.8971(6) 0.1811(3) 0.57968(17) 0.0161(16) Uani 1 1 d . . . . .
C32 C 0.8191(6) 0.1443(4) 0.55356(18) 0.0237(18) Uani 1 1 d . . . . .
C33 C 0.6975(7) 0.1209(4) 0.5650(2) 0.0305(18) Uani 1 1 d . . . . .
C34 C 0.6553(7) 0.1346(4) 0.6026(2) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.7321(7) 0.1731(4) 0.62855(18) 0.0272(19) Uani 1 1 d . . . . .
C36 C 0.8518(7) 0.1978(4) 0.61714(18) 0.0264(17) Uani 1 1 d . . . . .
C41 C 1.0704(7) 0.3006(4) 0.55824(16) 0.0202(17) Uani 1 1 d . . . . .
C42 C 0.9640(6) 0.3434(4) 0.55225(17) 0.0272(18) Uani 1 1 d . . . . .
C43 C 0.9764(7) 0.4183(4) 0.54382(18) 0.033(2) Uani 1 1 d . . . . .
C44 C 1.0984(8) 0.4489(4) 0.54083(18) 0.034(2) Uani 1 1 d . . . . .
C45 C 1.2052(7) 0.4061(4) 0.54675(18) 0.0316(19) Uani 1 1 d . . . . .
C46 C 1.1923(7) 0.3314(4) 0.55527(17) 0.0251(18) Uani 1 1 d . . . . .
C50 C 1.1423(7) 0.3552(4) 0.66722(16) 0.0221(17) Uani 1 1 d . . . . .
C51 C 1.0421(7) 0.4072(4) 0.68052(18) 0.0227(18) Uani 1 1 d . . . . .
C52 C 0.9349(7) 0.4203(4) 0.65700(19) 0.034(2) Uani 1 1 d . . . . .
C53 C 0.8430(7) 0.4697(4) 0.6686(2) 0.047(2) Uani 1 1 d . . . . .
C54 C 0.8576(8) 0.5082(4) 0.7039(2) 0.041(2) Uani 1 1 d . . . . .
C55 C 0.9629(8) 0.4953(4) 0.7267(2) 0.040(2) Uani 1 1 d . . . . .
C56 C 1.0552(7) 0.4449(4) 0.71578(17) 0.0293(19) Uani 1 1 d . . . . .
C61 C 1.3201(6) 0.2963(4) 0.65140(17) 0.0219(18) Uani 1 1 d . . . . .
C62 C 1.2745(7) 0.3594(4) 0.67052(16) 0.0170(16) Uani 1 1 d . . . . .
C63 C 1.3649(7) 0.4103(4) 0.68614(17) 0.0234(17) Uani 1 1 d . . . . .
C64 C 1.4930(7) 0.3964(4) 0.68115(19) 0.0295(19) Uani 1 1 d . . . . .
C65 C 1.5362(6) 0.3327(4) 0.66146(19) 0.0285(19) Uani 1 1 d . . . . .
C66 C 1.4508(7) 0.2823(4) 0.64676(16) 0.0251(18) Uani 1 1 d . . . . .
C100 C 0.9190(7) 0.2627(4) 0.7418(2) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.976129 0.278372 0.720251 0.057 Uiso 1 1 calc R U . . .
H10B H 0.941787 0.291422 0.765328 0.057 Uiso 1 1 calc R U . . .
Cl10 Cl 0.7628(2) 0.28214(17) 0.72896(6) 0.0872(9) Uani 1 1 d . . . . .
Cl11 Cl 0.9446(3) 0.17070(12) 0.75118(7) 0.0863(9) Uani 1 1 d . . . . .
H11 H 0.990613 0.104283 0.659047 0.104 Uiso 1 1 d R U . . .
H12 H 1.182513 0.144463 0.699147 0.104 Uiso 1 1 d R U . . .
H13 H 1.384263 0.085353 0.673287 0.104 Uiso 1 1 d R U . . .
H14 H 1.316383 0.005943 0.612267 0.104 Uiso 1 1 d R U . . .
H15 H 1.071253 0.017583 0.605337 0.104 Uiso 1 1 d R U . . .
H22 H 1.054673 0.259654 0.488087 0.104 Uiso 1 1 d R U . . .
H23 H 1.068173 0.205423 0.424697 0.104 Uiso 1 1 d R U . . .
H24 H 1.113543 0.080163 0.417567 0.104 Uiso 1 1 d R U . . .
H25 H 1.150523 0.007053 0.473677 0.104 Uiso 1 1 d R U . . .
H26 H 1.125043 0.058043 0.537357 0.104 Uiso 1 1 d R U . . .
H32 H 0.848883 0.135203 0.527107 0.104 Uiso 1 1 d R U . . .
H33 H 0.645013 0.093513 0.546257 0.104 Uiso 1 1 d R U . . .
H34 H 0.570123 0.118483 0.610477 0.104 Uiso 1 1 d R U . . .
H35 H 0.702733 0.181304 0.655597 0.104 Uiso 1 1 d R U . . .
H36 H 0.906013 0.227433 0.635337 0.104 Uiso 1 1 d R U . . .
H42 H 0.879573 0.320034 0.554237 0.104 Uiso 1 1 d R U . . .
H43 H 0.899403 0.448434 0.541147 0.104 Uiso 1 1 d R U . . .
H44 H 1.109543 0.500064 0.533857 0.104 Uiso 1 1 d R U . . .
H45 H 1.291363 0.428364 0.545237 0.104 Uiso 1 1 d R U . . .
H46 H 1.267513 0.299674 0.559467 0.104 Uiso 1 1 d R U . . .
H52 H 0.927943 0.393924 0.631917 0.104 Uiso 1 1 d R U . . .
H53 H 0.766083 0.476854 0.652937 0.104 Uiso 1 1 d R U . . .
H54 H 0.794013 0.543974 0.712217 0.104 Uiso 1 1 d R U . . .
H55 H 0.971683 0.521683 0.751747 0.104 Uiso 1 1 d R U . . .
H56 H 1.129053 0.435264 0.732737 0.104 Uiso 1 1 d R U . . .
H63 H 1.339023 0.453434 0.700217 0.104 Uiso 1 1 d R U . . .
H64 H 1.555843 0.430624 0.692447 0.104 Uiso 1 1 d R U . . .
H65 H 1.626703 0.325764 0.657737 0.104 Uiso 1 1 d R U . . .
H66 H 1.481063 0.236423 0.634587 0.104 Uiso 1 1 d 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
Re1 P1 2.3692(17) . ?
Re1 N1 1.758(5) . ?
Re1 N10 2.095(5) . ?
Re1 C11 2.301(6) . ?
Re1 C12 2.356(6) . ?
Re1 C13 2.322(6) . ?
Re1 C14 2.231(7) . ?
Re1 C15 2.257(7) . ?
P1 C21 1.834(6) . ?
P1 C31 1.826(6) . ?
P1 C41 1.829(6) . ?
O1 N1 1.205(6) . ?
N10 N11 1.379(7) . ?
N10 C61 1.356(8) . ?
C11 C12 1.396(9) . ?
C11 C15 1.439(8) . ?
C11 H11 0.9968 . ?
N11 C50 1.330(7) . ?
C12 C13 1.403(9) . ?
C12 H12 0.9602 . ?
C13 C14 1.465(9) . ?
C13 H13 0.9924 . ?
C14 C15 1.429(9) . ?
C14 H14 0.9713 . ?
C15 H15 0.9600 . ?
C21 C22 1.383(8) . ?
C21 C26 1.400(8) . ?
C22 C23 1.401(8) . ?
C22 H22 0.9798 . ?
C23 C24 1.361(9) . ?
C23 H23 0.9833 . ?
C24 C25 1.389(9) . ?
C24 H24 0.9915 . ?
C25 C26 1.396(8) . ?
C25 H25 0.9814 . ?
C26 H26 0.9880 . ?
C31 C32 1.385(8) . ?
C31 C36 1.398(8) . ?
C32 C33 1.399(8) . ?
C32 H32 0.9704 . ?
C33 C34 1.382(8) . ?
C33 H33 0.9795 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9780 . ?
C35 C36 1.389(9) . ?
C35 H35 0.9853 . ?
C36 H36 1.0005 . ?
C41 C42 1.376(8) . ?
C41 C46 1.399(8) . ?
C42 C43 1.403(9) . ?
C42 H42 0.9837 . ?
C43 C44 1.398(9) . ?
C43 H43 0.9804 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9691 . ?
C45 C46 1.399(8) . ?
C45 H45 0.9913 . ?
C46 H46 0.9889 . ?
C50 C51 1.485(9) . ?
C50 C62 1.392(9) . ?
C51 C52 1.402(9) . ?
C51 C56 1.394(8) . ?
C52 C53 1.377(9) . ?
C52 H52 0.9851 . ?
C53 C54 1.404(9) . ?
C53 H53 0.9762 . ?
C54 C55 1.370(10) . ?
C54 H54 0.9750 . ?
C55 C56 1.385(9) . ?
C55 H55 0.9873 . ?
C56 H56 0.9823 . ?
C61 C62 1.408(9) . ?
C61 C66 1.402(8) . ?
C62 C63 1.430(9) . ?
C63 C64 1.376(9) . ?
C63 H63 0.9603 . ?
C64 C65 1.417(9) . ?
C64 H64 0.9853 . ?
C65 C66 1.378(9) . ?
C65 H65 0.9648 . ?
C66 H66 0.9862 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 Cl10 1.731(7) . ?
C100 Cl11 1.729(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 P1 87.53(15) . . ?
N1 Re1 N10 104.1(2) . . ?
N1 Re1 C11 153.9(3) . . ?
N1 Re1 C12 142.5(2) . . ?
N1 Re1 C13 108.4(2) . . ?
N1 Re1 C14 94.7(2) . . ?
N1 Re1 C15 117.6(2) . . ?
N10 Re1 P1 87.26(15) . . ?
N10 Re1 C11 101.1(2) . . ?
N10 Re1 C12 83.8(2) . . ?
N10 Re1 C13 101.5(2) . . ?
N10 Re1 C14 138.9(2) . . ?
N10 Re1 C15 137.9(2) . . ?
C11 Re1 P1 100.46(18) . . ?
C11 Re1 C12 34.9(2) . . ?
C11 Re1 C13 59.3(3) . . ?
C12 Re1 P1 129.79(18) . . ?
C13 Re1 P1 158.97(18) . . ?
C13 Re1 C12 34.9(2) . . ?
C14 Re1 P1 130.27(18) . . ?
C14 Re1 C11 61.1(2) . . ?
C14 Re1 C12 60.3(2) . . ?
C14 Re1 C13 37.5(2) . . ?
C14 Re1 C15 37.1(2) . . ?
C15 Re1 P1 99.49(17) . . ?
C15 Re1 C11 36.8(2) . . ?
C15 Re1 C12 60.0(2) . . ?
C15 Re1 C13 61.3(2) . . ?
C21 P1 Re1 111.8(2) . . ?
C31 P1 Re1 114.4(2) . . ?
C31 P1 C21 104.0(3) . . ?
C31 P1 C41 106.5(3) . . ?
C41 P1 Re1 116.7(2) . . ?
C41 P1 C21 102.0(3) . . ?
O1 N1 Re1 172.2(5) . . ?
N11 N10 Re1 122.2(4) . . ?
C61 N10 Re1 128.8(5) . . ?
C61 N10 N11 108.9(5) . . ?
Re1 C11 H11 124.2 . . ?
C12 C11 Re1 74.7(4) . . ?
C12 C11 C15 108.9(7) . . ?
C12 C11 H11 126.4 . . ?
C15 C11 Re1 69.9(4) . . ?
C15 C11 H11 124.6 . . ?
C50 N11 N10 107.5(5) . . ?
Re1 C12 H12 123.4 . . ?
C11 C12 Re1 70.4(4) . . ?
C11 C12 C13 109.6(6) . . ?
C11 C12 H12 125.1 . . ?
C13 C12 Re1 71.2(4) . . ?
C13 C12 H12 125.2 . . ?
Re1 C13 H13 125.9 . . ?
C12 C13 Re1 73.9(4) . . ?
C12 C13 C14 107.1(6) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 Re1 67.9(4) . . ?
C14 C13 H13 127.4 . . ?
Re1 C14 H14 124.9 . . ?
C13 C14 Re1 74.6(4) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 Re1 72.4(4) . . ?
C15 C14 C13 107.4(6) . . ?
C15 C14 H14 126.3 . . ?
Re1 C15 H15 124.3 . . ?
C11 C15 Re1 73.3(4) . . ?
C11 C15 H15 125.7 . . ?
C14 C15 Re1 70.4(4) . . ?
C14 C15 C11 106.8(6) . . ?
C14 C15 H15 127.4 . . ?
C22 C21 P1 121.5(5) . . ?
C22 C21 C26 119.3(6) . . ?
C26 C21 P1 119.2(5) . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.5(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.3 . . ?
C32 C31 P1 121.1(5) . . ?
C32 C31 C36 119.7(6) . . ?
C36 C31 P1 119.1(5) . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 121.4 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 119.6(6) . . ?
C35 C36 H36 120.9 . . ?
C42 C41 P1 123.3(6) . . ?
C42 C41 C46 120.0(6) . . ?
C46 C41 P1 116.6(6) . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 H42 121.3 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 119.3(7) . . ?
C44 C43 H43 121.5 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 120.3(7) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 120.2(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.7(7) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 121.5 . . ?
N11 C50 C51 119.2(7) . . ?
N11 C50 C62 110.8(6) . . ?
C62 C50 C51 130.0(7) . . ?
C52 C51 C50 119.9(6) . . ?
C56 C51 C50 120.7(6) . . ?
C56 C51 C52 119.4(7) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 121.2 . . ?
C52 C53 C54 119.9(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 119.3(7) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 121.6(7) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.4 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 119.4(7) . . ?
C55 C56 H56 120.7 . . ?
N10 C61 C62 108.1(6) . . ?
N10 C61 C66 129.6(7) . . ?
C66 C61 C62 122.2(7) . . ?
C50 C62 C61 104.7(6) . . ?
C50 C62 C63 136.6(7) . . ?
C61 C62 C63 118.7(7) . . ?
C62 C63 H63 122.1 . . ?
C64 C63 C62 118.7(6) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 121.4(7) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 118.9 . . ?
C66 C65 C64 120.8(6) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 H66 121.1 . . ?
C65 C66 C61 118.2(7) . . ?
C65 C66 H66 120.7 . . ?
H10A C100 H10B 107.8 . . ?
Cl10 C100 H10A 109.0 . . ?
Cl10 C100 H10B 109.0 . . ?
Cl11 C100 H10A 109.0 . . ?
Cl11 C100 H10B 109.0 . . ?
Cl11 C100 Cl10 113.1(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
Re1 P1 C21 C22 -141.3(5) . . . . ?
Re1 P1 C21 C26 39.9(6) . . . . ?
Re1 P1 C31 C32 -122.3(5) . . . . ?
Re1 P1 C31 C36 52.7(6) . . . . ?
Re1 P1 C41 C42 -143.7(5) . . . . ?
Re1 P1 C41 C46 39.7(5) . . . . ?
Re1 N10 N11 C50 174.2(4) . . . . ?
Re1 N10 C61 C62 -173.8(4) . . . . ?
Re1 N10 C61 C66 8.7(10) . . . . ?
Re1 C11 C12 C13 -60.7(5) . . . . ?
Re1 C11 C15 C14 62.8(5) . . . . ?
Re1 C12 C13 C14 -60.0(4) . . . . ?
Re1 C13 C14 C15 -65.5(5) . . . . ?
Re1 C14 C15 C11 -64.7(5) . . . . ?
P1 C21 C22 C23 -177.9(5) . . . . ?
P1 C21 C26 C25 178.0(5) . . . . ?
P1 C31 C32 C33 172.2(5) . . . . ?
P1 C31 C36 C35 -171.0(5) . . . . ?
P1 C41 C42 C43 -177.6(5) . . . . ?
P1 C41 C46 C45 177.7(4) . . . . ?
N10 N11 C50 C51 178.8(5) . . . . ?
N10 N11 C50 C62 0.7(7) . . . . ?
N10 C61 C62 C50 -0.8(7) . . . . ?
N10 C61 C62 C63 -178.6(5) . . . . ?
N10 C61 C66 C65 177.0(6) . . . . ?
C11 C12 C13 Re1 60.2(5) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
N11 N10 C61 C62 1.3(6) . . . . ?
N11 N10 C61 C66 -176.2(6) . . . . ?
N11 C50 C51 C52 -37.0(9) . . . . ?
N11 C50 C51 C56 144.8(6) . . . . ?
N11 C50 C62 C61 0.1(7) . . . . ?
N11 C50 C62 C63 177.2(6) . . . . ?
C12 C11 C15 Re1 -65.1(5) . . . . ?
C12 C11 C15 C14 -2.2(8) . . . . ?
C12 C13 C14 Re1 64.0(5) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 Re1 67.0(5) . . . . ?
C13 C14 C15 C11 2.3(7) . . . . ?
C15 C11 C12 Re1 62.0(5) . . . . ?
C15 C11 C12 C13 1.3(8) . . . . ?
C21 P1 C31 C32 0.0(6) . . . . ?
C21 P1 C31 C36 175.0(5) . . . . ?
C21 P1 C41 C42 94.2(5) . . . . ?
C21 P1 C41 C46 -82.5(5) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C22 C21 C26 C25 -0.8(10) . . . . ?
C22 C23 C24 C25 -2.0(12) . . . . ?
C23 C24 C25 C26 2.0(11) . . . . ?
C24 C25 C26 C21 -0.6(10) . . . . ?
C26 C21 C22 C23 0.9(10) . . . . ?
C31 P1 C21 C22 94.7(6) . . . . ?
C31 P1 C21 C26 -84.1(6) . . . . ?
C31 P1 C41 C42 -14.5(6) . . . . ?
C31 P1 C41 C46 168.8(4) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C32 C31 C36 C35 4.0(10) . . . . ?
C32 C33 C34 C35 1.7(11) . . . . ?
C33 C34 C35 C36 -0.4(11) . . . . ?
C34 C35 C36 C31 -2.5(10) . . . . ?
C36 C31 C32 C33 -2.7(10) . . . . ?
C41 P1 C21 C22 -15.9(6) . . . . ?
C41 P1 C21 C26 165.3(5) . . . . ?
C41 P1 C31 C32 107.3(5) . . . . ?
C41 P1 C31 C36 -77.8(5) . . . . ?
C41 C42 C43 C44 1.2(10) . . . . ?
C42 C41 C46 C45 0.9(9) . . . . ?
C42 C43 C44 C45 -1.0(10) . . . . ?
C43 C44 C45 C46 0.9(10) . . . . ?
C44 C45 C46 C41 -0.8(9) . . . . ?
C46 C41 C42 C43 -1.1(9) . . . . ?
C50 C51 C52 C53 -178.4(7) . . . . ?
C50 C51 C56 C55 177.4(6) . . . . ?
C50 C62 C63 C64 -175.5(7) . . . . ?
C51 C50 C62 C61 -177.8(6) . . . . ?
C51 C50 C62 C63 -0.6(12) . . . . ?
C51 C52 C53 C54 1.0(11) . . . . ?
C52 C51 C56 C55 -0.8(10) . . . . ?
C52 C53 C54 C55 -0.7(12) . . . . ?
C53 C54 C55 C56 -0.3(11) . . . . ?
C54 C55 C56 C51 1.1(11) . . . . ?
C56 C51 C52 C53 -0.2(11) . . . . ?
C61 N10 N11 C50 -1.3(6) . . . . ?
C61 C62 C63 C64 1.4(9) . . . . ?
C62 C50 C51 C52 140.7(7) . . . . ?
C62 C50 C51 C56 -37.5(10) . . . . ?
C62 C61 C66 C65 -0.2(9) . . . . ?
C62 C63 C64 C65 -0.8(10) . . . . ?
C63 C64 C65 C66 -0.3(10) . . . . ?
C64 C65 C66 C61 0.8(9) . . . . ?
C66 C61 C62 C50 176.9(6) . . . . ?
C66 C61 C62 C63 -0.9(9) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id 'KK III / 10'
_olex2_submission_special_instructions 'No special instructions were received'
