# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ye943P21c
_database_code_depnum_ccdc_archive 'CCDC 2034482'
loop_
_audit_author_name
_audit_author_address
'Youngmee Kim'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Cl2 N12 Re6 S8'
_chemical_formula_weight         1853.07

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'
S S 0.1246 0.1234 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   11.0944(6)
_cell_length_b                   16.4078(10)
_cell_length_c                   20.5808(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.941(3)
_cell_angle_gamma                90
_cell_volume                     3690.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    20.234
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_process_details   '(SADABS V2012/1 Bruker Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94398
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.597
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             6454
_reflns_number_gt                5269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+154.0154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6454
_refine_ls_number_parameters     413
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.224
_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_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 0.31946(5) 0.13512(3) 0.34807(3) 0.01966(13) Uani 1 1 d . . . . .
Re2 Re 0.14116(5) 0.03160(3) 0.34067(3) 0.01876(13) Uani 1 1 d . . . . .
Re3 Re 0.03312(4) 0.10065(3) 0.23362(2) 0.01642(12) Uani 1 1 d . . . . .
Re4 Re 0.21094(5) 0.20449(3) 0.24125(3) 0.01728(12) Uani 1 1 d . . . . .
Re5 Re 0.25610(5) 0.04967(3) 0.24228(3) 0.01710(12) Uani 1 1 d . . . . .
Re6 Re 0.09741(5) 0.18659(3) 0.33978(3) 0.01743(12) Uani 1 1 d . . . . .
S1 S 0.3523(3) -0.0107(2) 0.34569(16) 0.0192(7) Uani 1 1 d . . . . .
S2 S 0.2037(3) 0.1169(2) 0.43699(16) 0.0217(7) Uani 1 1 d . . . . .
S3 S -0.0654(3) 0.0865(2) 0.32953(16) 0.0193(7) Uani 1 1 d . . . . .
S4 S 0.0846(3) -0.04346(19) 0.23859(16) 0.0173(7) Uani 1 1 d . . . . .
S5 S 0.0002(3) 0.24687(19) 0.23717(15) 0.0160(6) Uani 1 1 d . . . . .
S6 S 0.1492(3) 0.11896(19) 0.14524(15) 0.0173(7) Uani 1 1 d . . . . .
S7 S 0.4181(3) 0.1508(2) 0.25197(17) 0.0210(7) Uani 1 1 d . . . . .
S8 S 0.2683(3) 0.2788(2) 0.34370(16) 0.0190(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3481(3) 0.3293(2) 0.52556(17) 0.0277(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3348(4) 0.7806(3) 0.3144(2) 0.0479(11) Uani 1 1 d . . . . .
C1 C 0.6203(10) 0.1936(15) 0.4995(9) 0.075(7) Uani 1 1 d D . . . .
H1 H 0.6585 0.2310 0.5311 0.090 Uiso 1 1 calc R U . A 1
C2 C 0.674(3) 0.129(2) 0.4784(18) 0.042(8) Uiso 0.5 1 d . . P B 1
H2 H 0.7468 0.1020 0.4967 0.050 Uiso 0.5 1 calc R U P B 1
C3 C 0.592(3) 0.111(2) 0.4227(17) 0.031(7) Uiso 0.5 1 d . . P B 1
H3 H 0.6072 0.0714 0.3924 0.037 Uiso 0.5 1 calc R U P B 1
C2* C 0.690(2) 0.1616(16) 0.4562(11) 0.017(5) Uiso 0.5 1 d D . P B 2
H2* H 0.7755 0.1575 0.4622 0.020 Uiso 0.5 1 calc R U P B 2
C3* C 0.604(3) 0.1359(19) 0.4003(16) 0.023(6) Uiso 0.5 1 d . . P B 2
H3* H 0.6214 0.1112 0.3618 0.028 Uiso 0.5 1 calc R U P B 2
C4 C 0.0795(15) -0.2022(10) 0.4186(9) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.0952 -0.2586 0.4196 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0059(19) -0.1625(11) 0.4488(9) 0.048(5) Uani 1 1 d . . . . .
H5 H -0.0609 -0.1851 0.4739 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0091(17) -0.0812(12) 0.4330(9) 0.049(5) Uani 1 1 d . . . . .
H6 H -0.0367 -0.0378 0.4459 0.059 Uiso 1 1 calc R U . . .
C7 C -0.3173(15) 0.0876(11) 0.1055(9) 0.048(5) Uani 1 1 d . . . . .
H7 H -0.3954 0.1094 0.0902 0.057 Uiso 1 1 calc R U . . .
C8 C -0.2675(15) 0.0181(12) 0.0830(10) 0.051(5) Uani 1 1 d . . . . .
H8 H -0.3036 -0.0177 0.0495 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1526(15) 0.0133(11) 0.1212(9) 0.045(5) Uani 1 1 d . . . . .
H9 H -0.0963 -0.0284 0.1172 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3446(17) 0.3797(11) 0.1180(9) 0.046(4) Uani 1 1 d . . . . .
H10 H 0.3883 0.3927 0.0841 0.055 Uiso 1 1 calc R U . . .
C11 C 0.300(2) 0.4329(12) 0.1574(13) 0.076(8) Uani 1 1 d . . . . .
H11 H 0.3060 0.4900 0.1557 0.092 Uiso 1 1 calc R U . . .
C12 C 0.2442(19) 0.3875(12) 0.2018(11) 0.056(5) Uani 1 1 d . U . . .
H12 H 0.2066 0.4082 0.2358 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4390(15) -0.1412(10) 0.1561(10) 0.045(5) Uani 1 1 d . . . . .
H13 H 0.4676 -0.1952 0.1567 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4505(18) -0.0848(11) 0.1100(9) 0.049(5) Uani 1 1 d . . . . .
H14 H 0.4884 -0.0908 0.0728 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3933(15) -0.0155(9) 0.1299(7) 0.033(4) Uani 1 1 d . . . . .
H15 H 0.3864 0.0344 0.1071 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0055(16) 0.3660(11) 0.4728(8) 0.040(4) Uani 1 1 d . . . . .
H16 H 0.0156 0.4021 0.5083 0.049 Uiso 1 1 calc R U . . .
C17 C -0.1190(16) 0.3548(11) 0.4360(8) 0.044(4) Uani 1 1 d . . . . .
H17 H -0.1917 0.3817 0.4410 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1053(13) 0.2958(10) 0.3899(7) 0.031(4) Uani 1 1 d . . . . .
H18 H -0.1690 0.2755 0.3579 0.037 Uiso 1 1 calc R U . . .
N1 N 0.4892(12) 0.1546(9) 0.4138(7) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.5045(10) 0.1976(8) 0.4691(6) 0.037(3) Uani 1 1 d D . . . .
H2A H 0.4469 0.2246 0.4835 0.044 Uiso 1 1 calc R U . . .
N3 N 0.0954(10) -0.0733(7) 0.3977(6) 0.027(3) Uani 1 1 d . . . . .
N4 N 0.1353(11) -0.1463(7) 0.3879(6) 0.028(3) Uani 1 1 d . . . . .
H4A H 0.1913 -0.1569 0.3643 0.034 Uiso 1 1 calc R U . . .
N5 N -0.1305(11) 0.0736(7) 0.1638(6) 0.028(3) Uani 1 1 d . . . . .
N6 N -0.2326(10) 0.1177(8) 0.1534(7) 0.034(3) Uani 1 1 d . . . . .
H6A H -0.2430 0.1616 0.1755 0.041 Uiso 1 1 calc R U . . .
N7 N 0.2546(11) 0.3090(7) 0.1861(6) 0.030(3) Uani 1 1 d . . . . .
N8 N 0.3153(13) 0.3052(8) 0.1357(7) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.3333 0.2603 0.1170 0.047 Uiso 1 1 calc R U . . .
N9 N 0.3505(10) -0.0291(7) 0.1846(6) 0.025(3) Uani 1 1 d . . . . .
N10 N 0.3794(10) -0.1075(7) 0.2016(7) 0.029(3) Uani 1 1 d . . . . .
H10A H 0.3623 -0.1322 0.2363 0.035 Uiso 1 1 calc R U . . .
N11 N 0.0095(10) 0.2722(7) 0.3970(6) 0.025(3) Uani 1 1 d . . . . .
N12 N 0.0709(11) 0.3146(7) 0.4478(6) 0.026(3) Uani 1 1 d . . . . .
H12A H 0.1489 0.3099 0.4627 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 2.144(12) . ?
Re1 S1 2.422(3) . ?
Re1 S8 2.422(3) . ?
Re1 S2 2.429(3) . ?
Re1 S7 2.433(3) . ?
Re1 Re4 2.5815(7) . ?
Re1 Re6 2.5818(7) . ?
Re1 Re5 2.5829(7) . ?
Re1 Re2 2.5919(8) . ?
Re2 N3 2.192(12) . ?
Re2 S4 2.423(3) . ?
Re2 S2 2.428(3) . ?
Re2 S1 2.428(3) . ?
Re2 S3 2.436(3) . ?
Re2 Re3 2.5813(7) . ?
Re2 Re6 2.5884(7) . ?
Re2 Re5 2.5896(7) . ?
Re3 N5 2.158(11) . ?
Re3 S6 2.422(3) . ?
Re3 S3 2.427(3) . ?
Re3 S5 2.430(3) . ?
Re3 S4 2.431(3) . ?
Re3 Re5 2.5882(7) . ?
Re3 Re4 2.5908(7) . ?
Re3 Re6 2.5948(7) . ?
Re4 N7 2.157(12) . ?
Re4 S8 2.424(3) . ?
Re4 S6 2.424(3) . ?
Re4 S5 2.427(3) . ?
Re4 S7 2.435(3) . ?
Re4 Re6 2.5821(7) . ?
Re4 Re5 2.5885(7) . ?
Re5 N9 2.146(11) . ?
Re5 S1 2.422(3) . ?
Re5 S6 2.423(3) . ?
Re5 S7 2.428(3) . ?
Re5 S4 2.431(3) . ?
Re6 N11 2.169(11) . ?
Re6 S5 2.411(3) . ?
Re6 S8 2.416(3) . ?
Re6 S3 2.424(3) . ?
Re6 S2 2.426(3) . ?
C1 C2 1.33(4) . ?
C1 N2 1.330(2) . ?
C1 C2* 1.380(2) . ?
C1 H1 0.9400 . ?
C2 C3 1.36(5) . ?
C2 H2 0.9400 . ?
C3 N1 1.33(3) . ?
C3 H3 0.9400 . ?
C2* C3* 1.43(4) . ?
C2* H2* 0.9400 . ?
C3* N1 1.38(3) . ?
C3* H3* 0.9400 . ?
C4 N4 1.33(2) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.39(2) . ?
C5 H5 0.9400 . ?
C6 N3 1.30(2) . ?
C6 H6 0.9400 . ?
C7 N6 1.33(2) . ?
C7 C8 1.38(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9400 . ?
C9 N5 1.316(19) . ?
C9 H9 0.9400 . ?
C10 N8 1.33(2) . ?
C10 C11 1.34(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.41(3) . ?
C11 H11 0.9400 . ?
C12 N7 1.34(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.35(3) . ?
C13 N10 1.35(2) . ?
C13 H13 0.9400 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9400 . ?
C15 N9 1.315(18) . ?
C15 H15 0.9400 . ?
C16 N12 1.36(2) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9400 . ?
C18 N11 1.315(17) . ?
C18 H18 0.9400 . ?
N1 N2 1.326(18) . ?
N2 H2A 0.8700 . ?
N3 N4 1.305(16) . ?
N4 H4A 0.8700 . ?
N5 N6 1.331(16) . ?
N6 H6A 0.8700 . ?
N7 N8 1.333(17) . ?
N8 H8A 0.8700 . ?
N9 N10 1.357(16) . ?
N10 H10A 0.8700 . ?
N11 N12 1.340(16) . ?
N12 H12A 0.8700 . ?

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 S1 92.4(4) . . ?
N1 Re1 S8 93.0(4) . . ?
S1 Re1 S8 174.61(11) . . ?
N1 Re1 S2 93.7(4) . . ?
S1 Re1 S2 89.69(11) . . ?
S8 Re1 S2 89.82(11) . . ?
N1 Re1 S7 91.6(4) . . ?
S1 Re1 S7 89.85(11) . . ?
S8 Re1 S7 90.14(11) . . ?
S2 Re1 S7 174.72(11) . . ?
N1 Re1 Re4 134.5(4) . . ?
S1 Re1 Re4 117.90(8) . . ?
S8 Re1 Re4 57.83(8) . . ?
S2 Re1 Re4 117.80(8) . . ?
S7 Re1 Re4 58.01(8) . . ?
N1 Re1 Re6 135.8(4) . . ?
S1 Re1 Re6 117.84(8) . . ?
S8 Re1 Re6 57.63(7) . . ?
S2 Re1 Re6 57.82(8) . . ?
S7 Re1 Re6 118.00(8) . . ?
Re4 Re1 Re6 60.01(2) . . ?
N1 Re1 Re5 133.9(4) . . ?
S1 Re1 Re5 57.77(8) . . ?
S8 Re1 Re5 117.97(8) . . ?
S2 Re1 Re5 117.77(9) . . ?
S7 Re1 Re5 57.81(8) . . ?
Re4 Re1 Re5 60.16(2) . . ?
Re6 Re1 Re5 90.24(2) . . ?
N1 Re1 Re2 135.5(4) . . ?
S1 Re1 Re2 57.82(8) . . ?
S8 Re1 Re2 117.65(8) . . ?
S2 Re1 Re2 57.73(8) . . ?
S7 Re1 Re2 117.84(8) . . ?
Re4 Re1 Re2 89.99(2) . . ?
Re6 Re1 Re2 60.04(2) . . ?
Re5 Re1 Re2 60.06(2) . . ?
N3 Re2 S4 90.9(3) . . ?
N3 Re2 S2 94.3(3) . . ?
S4 Re2 S2 174.75(11) . . ?
N3 Re2 S1 93.7(3) . . ?
S4 Re2 S1 89.73(11) . . ?
S2 Re2 S1 89.56(11) . . ?
N3 Re2 S3 92.3(3) . . ?
S4 Re2 S3 90.44(11) . . ?
S2 Re2 S3 89.73(11) . . ?
S1 Re2 S3 174.06(11) . . ?
N3 Re2 Re3 133.3(3) . . ?
S4 Re2 Re3 58.02(8) . . ?
S2 Re2 Re3 117.97(8) . . ?
S1 Re2 Re3 117.65(8) . . ?
S3 Re2 Re3 57.77(8) . . ?
N3 Re2 Re6 135.6(3) . . ?
S4 Re2 Re6 118.24(8) . . ?
S2 Re2 Re6 57.74(8) . . ?
S1 Re2 Re6 117.34(8) . . ?
S3 Re2 Re6 57.58(8) . . ?
Re3 Re2 Re6 60.26(2) . . ?
N3 Re2 Re5 134.4(3) . . ?
S4 Re2 Re5 57.92(8) . . ?
S2 Re2 Re5 117.55(9) . . ?
S1 Re2 Re5 57.61(8) . . ?
S3 Re2 Re5 117.80(8) . . ?
Re3 Re2 Re5 60.07(2) . . ?
Re6 Re2 Re5 89.94(2) . . ?
N3 Re2 Re1 136.7(3) . . ?
S4 Re2 Re1 117.70(8) . . ?
S2 Re2 Re1 57.77(8) . . ?
S1 Re2 Re1 57.57(8) . . ?
S3 Re2 Re1 117.34(8) . . ?
Re3 Re2 Re1 89.98(2) . . ?
Re6 Re2 Re1 59.79(2) . . ?
Re5 Re2 Re1 59.80(2) . . ?
N5 Re3 S6 91.2(4) . . ?
N5 Re3 S3 94.4(4) . . ?
S6 Re3 S3 174.40(11) . . ?
N5 Re3 S5 96.3(3) . . ?
S6 Re3 S5 90.13(11) . . ?
S3 Re3 S5 88.80(11) . . ?
N5 Re3 S4 89.5(3) . . ?
S6 Re3 S4 90.04(11) . . ?
S3 Re3 S4 90.46(11) . . ?
S5 Re3 S4 174.13(11) . . ?
N5 Re3 Re2 133.7(3) . . ?
S6 Re3 Re2 117.82(8) . . ?
S3 Re3 Re2 58.11(8) . . ?
S5 Re3 Re2 117.24(8) . . ?
S4 Re3 Re2 57.72(8) . . ?
N5 Re3 Re5 131.6(3) . . ?
S6 Re3 Re5 57.72(8) . . ?
S3 Re3 Re5 118.19(8) . . ?
S5 Re3 Re5 117.63(8) . . ?
S4 Re3 Re5 57.85(7) . . ?
Re2 Re3 Re5 60.12(2) . . ?
N5 Re3 Re4 136.1(3) . . ?
S6 Re3 Re4 57.72(8) . . ?
S3 Re3 Re4 117.31(8) . . ?
S5 Re3 Re4 57.70(7) . . ?
S4 Re3 Re4 117.79(8) . . ?
Re2 Re3 Re4 90.02(2) . . ?
Re5 Re3 Re4 59.97(2) . . ?
N5 Re3 Re6 138.6(3) . . ?
S6 Re3 Re6 117.42(8) . . ?
S3 Re3 Re6 57.60(8) . . ?
S5 Re3 Re6 57.25(7) . . ?
S4 Re3 Re6 117.69(8) . . ?
Re2 Re3 Re6 60.01(2) . . ?
Re5 Re3 Re6 89.83(2) . . ?
Re4 Re3 Re6 59.73(2) . . ?
N7 Re4 S8 90.5(4) . . ?
N7 Re4 S6 95.1(4) . . ?
S8 Re4 S6 174.39(11) . . ?
N7 Re4 S5 93.2(3) . . ?
S8 Re4 S5 89.59(10) . . ?
S6 Re4 S5 90.16(11) . . ?
N7 Re4 S7 92.4(3) . . ?
S8 Re4 S7 90.06(11) . . ?
S6 Re4 S7 89.64(11) . . ?
S5 Re4 S7 174.39(11) . . ?
N7 Re4 Re1 133.2(3) . . ?
S8 Re4 Re1 57.78(8) . . ?
S6 Re4 Re1 117.62(8) . . ?
S5 Re4 Re1 117.43(8) . . ?
S7 Re4 Re1 57.94(8) . . ?
N7 Re4 Re6 133.5(3) . . ?
S8 Re4 Re6 57.61(8) . . ?
S6 Re4 Re6 117.83(8) . . ?
S5 Re4 Re6 57.46(8) . . ?
S7 Re4 Re6 117.92(9) . . ?
Re1 Re4 Re6 60.00(2) . . ?
N7 Re4 Re5 136.4(3) . . ?
S8 Re4 Re5 117.71(8) . . ?
S6 Re4 Re5 57.70(8) . . ?
S5 Re4 Re5 117.74(8) . . ?
S7 Re4 Re5 57.71(8) . . ?
Re1 Re4 Re5 59.95(2) . . ?
Re6 Re4 Re5 90.11(2) . . ?
N7 Re4 Re3 136.8(3) . . ?
S8 Re4 Re3 117.80(8) . . ?
S6 Re4 Re3 57.65(8) . . ?
S5 Re4 Re3 57.82(7) . . ?
S7 Re4 Re3 117.66(8) . . ?
Re1 Re4 Re3 90.00(2) . . ?
Re6 Re4 Re3 60.21(2) . . ?
Re5 Re4 Re3 59.964(19) . . ?
N9 Re5 S1 93.2(3) . . ?
N9 Re5 S6 92.5(3) . . ?
S1 Re5 S6 174.30(11) . . ?
N9 Re5 S7 91.8(3) . . ?
S1 Re5 S7 89.97(12) . . ?
S6 Re5 S7 89.83(11) . . ?
N9 Re5 S4 93.3(3) . . ?
S1 Re5 S4 89.68(11) . . ?
S6 Re5 S4 90.01(11) . . ?
S7 Re5 S4 174.83(11) . . ?
N9 Re5 Re1 134.9(3) . . ?
S1 Re5 Re1 57.77(8) . . ?
S6 Re5 Re1 117.61(8) . . ?
S7 Re5 Re1 58.00(8) . . ?
S4 Re5 Re1 117.72(8) . . ?
N9 Re5 Re3 135.1(3) . . ?
S1 Re5 Re3 117.63(8) . . ?
S6 Re5 Re3 57.70(8) . . ?
S7 Re5 Re3 118.02(8) . . ?
S4 Re5 Re3 57.82(7) . . ?
Re1 Re5 Re3 90.03(2) . . ?
N9 Re5 Re4 134.3(3) . . ?
S1 Re5 Re4 117.63(8) . . ?
S6 Re5 Re4 57.74(8) . . ?
S7 Re5 Re4 57.97(8) . . ?
S4 Re5 Re4 117.85(8) . . ?
Re1 Re5 Re4 59.89(2) . . ?
Re3 Re5 Re4 60.062(19) . . ?
N9 Re5 Re2 135.8(3) . . ?
S1 Re5 Re2 57.85(8) . . ?
S6 Re5 Re2 117.47(8) . . ?
S7 Re5 Re2 118.12(8) . . ?
S4 Re5 Re2 57.59(8) . . ?
Re1 Re5 Re2 60.14(2) . . ?
Re3 Re5 Re2 59.81(2) . . ?
Re4 Re5 Re2 89.89(2) . . ?
N11 Re6 S5 92.0(3) . . ?
N11 Re6 S8 90.0(3) . . ?
S5 Re6 S8 90.13(11) . . ?
N11 Re6 S3 95.0(3) . . ?
S5 Re6 S3 89.30(11) . . ?
S8 Re6 S3 174.92(11) . . ?
N11 Re6 S2 93.3(3) . . ?
S5 Re6 S2 174.70(11) . . ?
S8 Re6 S2 90.04(12) . . ?
S3 Re6 S2 90.07(11) . . ?
N11 Re6 Re1 133.6(3) . . ?
S5 Re6 Re1 117.99(8) . . ?
S8 Re6 Re1 57.86(8) . . ?
S3 Re6 Re1 118.19(8) . . ?
S2 Re6 Re1 57.93(8) . . ?
N11 Re6 Re4 132.7(3) . . ?
S5 Re6 Re4 58.03(8) . . ?
S8 Re6 Re4 57.90(8) . . ?
S3 Re6 Re4 117.77(8) . . ?
S2 Re6 Re4 117.89(8) . . ?
Re1 Re6 Re4 59.99(2) . . ?
N11 Re6 Re2 137.2(3) . . ?
S5 Re6 Re2 117.65(8) . . ?
S8 Re6 Re2 118.01(8) . . ?
S3 Re6 Re2 58.05(8) . . ?
S2 Re6 Re2 57.81(8) . . ?
Re1 Re6 Re2 60.17(2) . . ?
Re4 Re6 Re2 90.06(2) . . ?
N11 Re6 Re3 136.4(3) . . ?
S5 Re6 Re3 57.93(7) . . ?
S8 Re6 Re3 117.93(8) . . ?
S3 Re6 Re3 57.72(8) . . ?
S2 Re6 Re3 117.52(8) . . ?
Re1 Re6 Re3 89.90(2) . . ?
Re4 Re6 Re3 60.06(2) . . ?
Re2 Re6 Re3 59.74(2) . . ?
Re1 S1 Re5 64.46(8) . . ?
Re1 S1 Re2 64.61(8) . . ?
Re5 S1 Re2 64.54(8) . . ?
Re6 S2 Re2 64.45(8) . . ?
Re6 S2 Re1 64.25(8) . . ?
Re2 S2 Re1 64.50(8) . . ?
Re6 S3 Re3 64.68(8) . . ?
Re6 S3 Re2 64.37(8) . . ?
Re3 S3 Re2 64.12(8) . . ?
Re2 S4 Re3 64.26(8) . . ?
Re2 S4 Re5 64.48(8) . . ?
Re3 S4 Re5 64.33(8) . . ?
Re6 S5 Re4 64.51(8) . . ?
Re6 S5 Re3 64.82(8) . . ?
Re4 S5 Re3 64.48(8) . . ?
Re3 S6 Re5 64.58(8) . . ?
Re3 S6 Re4 64.64(8) . . ?
Re5 S6 Re4 64.56(8) . . ?
Re5 S7 Re1 64.19(8) . . ?
Re5 S7 Re4 64.31(8) . . ?
Re1 S7 Re4 64.04(8) . . ?
Re6 S8 Re1 64.50(8) . . ?
Re6 S8 Re4 64.49(8) . . ?
Re1 S8 Re4 64.38(8) . . ?
C2 C1 N2 110(2) . . ?
N2 C1 C2* 108.4(16) . . ?
C2 C1 H1 125.2 . . ?
N2 C1 H1 125.2 . . ?
C1 C2 C3 100(3) . . ?
C1 C2 H2 130.0 . . ?
C3 C2 H2 130.0 . . ?
N1 C3 C2 116(3) . . ?
N1 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C1 C2* C3* 105(2) . . ?
C1 C2* H2* 127.4 . . ?
C3* C2* H2* 127.4 . . ?
N1 C3* C2* 106(2) . . ?
N1 C3* H3* 126.8 . . ?
C2* C3* H3* 126.8 . . ?
N4 C4 C5 107.5(15) . . ?
N4 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
C4 C5 C6 103.1(17) . . ?
C4 C5 H5 128.4 . . ?
C6 C5 H5 128.4 . . ?
N3 C6 C5 110.8(17) . . ?
N3 C6 H6 124.6 . . ?
C5 C6 H6 124.6 . . ?
N6 C7 C8 106.4(14) . . ?
N6 C7 H7 126.8 . . ?
C8 C7 H7 126.8 . . ?
C9 C8 C7 103.9(15) . . ?
C9 C8 H8 128.1 . . ?
C7 C8 H8 128.1 . . ?
N5 C9 C8 112.6(16) . . ?
N5 C9 H9 123.7 . . ?
C8 C9 H9 123.7 . . ?
N8 C10 C11 107.5(16) . . ?
N8 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
C10 C11 C12 107.2(18) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
N7 C12 C11 106.8(18) . . ?
N7 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C14 C13 N10 108.9(14) . . ?
C14 C13 H13 125.6 . . ?
N10 C13 H13 125.6 . . ?
C13 C14 C15 104.4(15) . . ?
C13 C14 H14 127.8 . . ?
C15 C14 H14 127.8 . . ?
N9 C15 C14 111.3(14) . . ?
N9 C15 H15 124.4 . . ?
C14 C15 H15 124.4 . . ?
N12 C16 C17 106.5(15) . . ?
N12 C16 H16 126.8 . . ?
C17 C16 H16 126.8 . . ?
C16 C17 C18 105.9(15) . . ?
C16 C17 H17 127.1 . . ?
C18 C17 H17 127.1 . . ?
N11 C18 C17 110.5(14) . . ?
N11 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
N2 N1 C3 100.7(17) . . ?
N2 N1 C3* 107.8(16) . . ?
N2 N1 Re1 126.1(10) . . ?
C3 N1 Re1 130.3(17) . . ?
C3* N1 Re1 125.4(15) . . ?
N1 N2 C1 110.4(13) . . ?
N1 N2 H2A 124.8 . . ?
C1 N2 H2A 124.8 . . ?
C6 N3 N4 107.3(13) . . ?
C6 N3 Re2 129.5(11) . . ?
N4 N3 Re2 121.4(9) . . ?
N3 N4 C4 111.2(13) . . ?
N3 N4 H4A 124.4 . . ?
C4 N4 H4A 124.4 . . ?
C9 N5 N6 104.2(12) . . ?
C9 N5 Re3 129.6(11) . . ?
N6 N5 Re3 126.1(9) . . ?
N5 N6 C7 112.9(14) . . ?
N5 N6 H6A 123.5 . . ?
C7 N6 H6A 123.5 . . ?
N8 N7 C12 108.0(14) . . ?
N8 N7 Re4 124.1(9) . . ?
C12 N7 Re4 127.1(12) . . ?
N7 N8 C10 110.4(14) . . ?
N7 N8 H8A 124.8 . . ?
C10 N8 H8A 124.8 . . ?
C15 N9 N10 106.1(12) . . ?
C15 N9 Re5 130.9(10) . . ?
N10 N9 Re5 123.1(9) . . ?
C13 N10 N9 109.4(13) . . ?
C13 N10 H10A 125.3 . . ?
N9 N10 H10A 125.3 . . ?
C18 N11 N12 106.6(12) . . ?
C18 N11 Re6 130.4(10) . . ?
N12 N11 Re6 123.0(9) . . ?
N11 N12 C16 110.6(12) . . ?
N11 N12 H12A 124.7 . . ?
C16 N12 H12A 124.7 . . ?

_refine_diff_density_max         1.742
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.316

_shelxl_version_number           2013-4

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

data_ye958P-1
_database_code_depnum_ccdc_archive 'CCDC 2034483'
loop_
_audit_author_name
_audit_author_address
'Youngmee Kim'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H80 I8 N20 O8 Pb3 Re6 S8'
_chemical_formula_weight         4003.71

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5488(5)
_cell_length_b                   11.2290(5)
_cell_length_c                   19.1582(10)
_cell_angle_alpha                90.416(3)
_cell_angle_beta                 93.892(3)
_cell_angle_gamma                97.737(2)
_cell_volume                     2243.18(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.23

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.964
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    16.654
_shelx_estimated_absorpt_T_min   0.082
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_process_details   '(SADABS V2012/1 Bruker Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72160
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11031
_reflns_number_gt                9121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

# start Validation Reply Form
_vrf_PLAT971_ye958P-1            
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Re1             3.83 eA-3  
RESPONSE: Data were not of the highest quality.
;
_vrf_PLAT972_ye958P-1            
;
PROBLEM: Check Calcd Resid. Dens.  0.53A   From I4             -4.79 eA-3  
RESPONSE: Data were not of the highest quality.
;
# end Validation Reply Form

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+35.4914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11031
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_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 -0.06014(3) 0.62611(3) 0.45444(2) 0.01194(9) Uani 1 1 d . . . . .
Re2 Re 0.16458(3) 0.56485(3) 0.48597(2) 0.01204(9) Uani 1 1 d . . . . .
Re3 Re 0.00925(3) 0.58314(3) 0.58316(2) 0.01193(9) Uani 1 1 d . . . . .
S1 S 0.0885(2) 0.5999(2) 0.36741(13) 0.0145(4) Uani 1 1 d . . . . .
S2 S 0.1053(2) 0.75574(19) 0.52203(13) 0.0149(4) Uani 1 1 d . . . . .
S3 S -0.2000(2) 0.6338(2) 0.54860(13) 0.0150(4) Uani 1 1 d . . . . .
S4 S -0.2179(2) 0.4791(2) 0.39353(12) 0.0139(4) Uani 1 1 d . . . . .
Pb1 Pb 1.09386(4) 0.17646(4) -0.03416(3) 0.03143(12) Uani 1 1 d . . . . .
Pb2 Pb 1.0000 0.5000 0.0000 0.03022(15) Uani 1 2 d S . P . .
I1 I 1.03238(10) 0.37342(8) -0.14990(5) 0.0418(2) Uani 1 1 d . . . . .
I2 I 1.26310(8) 0.40598(8) 0.05375(5) 0.03739(19) Uani 1 1 d . . . . .
I3 I 1.28998(10) 0.07994(10) -0.11032(6) 0.0508(2) Uani 1 1 d . . . . .
I4 I 1.13490(12) 0.01197(9) 0.09389(6) 0.0544(3) Uani 1 1 d . . . . .
N11 N -0.1279(7) 0.7727(7) 0.3972(5) 0.0166(16) Uani 1 1 d . . . . .
N12 N -0.1628(8) 0.8702(7) 0.4280(5) 0.0197(17) Uani 1 1 d . . . . .
H12A H -0.1573 0.8849 0.4733 0.024 Uiso 1 1 calc R U . . .
C11 C -0.1506(11) 0.7837(10) 0.3284(6) 0.027(2) Uani 1 1 d . . . . .
H11 H -0.1353 0.7276 0.2937 0.032 Uiso 1 1 calc R U . . .
C12 C -0.2080(12) 0.9424(10) 0.3782(7) 0.032(3) Uani 1 1 d . . . . .
H12 H -0.2394 1.0165 0.3861 0.038 Uiso 1 1 calc R U . . .
C13 C -0.2002(12) 0.8902(11) 0.3159(7) 0.033(3) Uani 1 1 d . . . . .
H13 H -0.2243 0.9204 0.2715 0.039 Uiso 1 1 calc R U . . .
N21 N 0.3578(8) 0.6402(7) 0.4680(4) 0.0187(17) Uani 1 1 d . . . . .
N22 N 0.4254(8) 0.7313(8) 0.5071(5) 0.0245(19) Uani 1 1 d . . . . .
H22A H 0.3982 0.7632 0.5445 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4293(10) 0.6181(10) 0.4181(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 0.4051 0.5582 0.3827 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5390(11) 0.7661(11) 0.4812(7) 0.031(3) Uani 1 1 d . . . . .
H22 H 0.6027 0.8287 0.4992 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5458(10) 0.6933(11) 0.4231(7) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.6145 0.6945 0.3934 0.035 Uiso 1 1 calc R U . . .
N31 N 0.0210(7) 0.6787(7) 0.6812(5) 0.0174(16) Uani 1 1 d . . . . .
N32 N -0.0709(9) 0.6615(8) 0.7282(5) 0.0253(19) Uani 1 1 d . . . . .
H32A H -0.1434 0.6127 0.7219 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1122(11) 0.7609(10) 0.7095(6) 0.026(2) Uani 1 1 d . . . . .
H31 H 0.1877 0.7914 0.6875 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0832(12) 0.7969(11) 0.7755(7) 0.033(3) Uani 1 1 d . . . . .
H32 H 0.1328 0.8542 0.8065 0.040 Uiso 1 1 calc R U . . .
C33 C -0.0340(12) 0.7305(11) 0.7859(6) 0.030(3) Uani 1 1 d . . . . .
H33 H -0.0805 0.7329 0.8265 0.036 Uiso 1 1 calc R U . . .
O41 O 0.8909(9) 0.2915(8) 0.0344(5) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.7825(14) 0.2387(13) 0.0231(7) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.7730 0.1738 -0.0098 0.048 Uiso 1 1 calc R U . . .
N41 N 0.6790(11) 0.2603(10) 0.0503(6) 0.042(3) Uiso 1 1 d . . . . .
C42 C 0.6834(16) 0.3568(15) 0.1034(9) 0.054(4) Uiso 1 1 d . . . . .
H42A H 0.6904 0.3228 0.1503 0.081 Uiso 1 1 calc R U . . .
H42B H 0.6048 0.3945 0.0977 0.081 Uiso 1 1 calc R U . . .
H42C H 0.7579 0.4173 0.0976 0.081 Uiso 1 1 calc R U . . .
C43 C 0.5526(16) 0.1930(15) 0.0304(10) 0.057(4) Uiso 1 1 d . . . . .
H43A H 0.5596 0.1377 -0.0085 0.085 Uiso 1 1 calc R U . . .
H43B H 0.4927 0.2492 0.0160 0.085 Uiso 1 1 calc R U . . .
H43C H 0.5210 0.1471 0.0705 0.085 Uiso 1 1 calc R U . . .
O51 O 0.3996(8) 0.8337(9) 0.6341(5) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.4859(13) 0.7947(12) 0.6706(8) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.5253 0.7319 0.6515 0.052 Uiso 1 1 calc R U . . .
N51 N 0.5265(10) 0.8341(9) 0.7337(7) 0.038(3) Uani 1 1 d . . . . .
C52 C 0.4668(15) 0.9261(15) 0.7671(9) 0.056(4) Uani 1 1 d . . . . .
H52A H 0.4291 0.9751 0.7312 0.083 Uiso 1 1 calc R U . . .
H52B H 0.5314 0.9773 0.7970 0.083 Uiso 1 1 calc R U . . .
H52C H 0.3994 0.8882 0.7957 0.083 Uiso 1 1 calc R U . . .
C53 C 0.626(2) 0.7820(19) 0.7778(12) 0.083(7) Uani 1 1 d . . . . .
H53A H 0.6895 0.7563 0.7480 0.124 Uiso 1 1 calc R U . . .
H53B H 0.5855 0.7126 0.8027 0.124 Uiso 1 1 calc R U . . .
H53C H 0.6683 0.8427 0.8118 0.124 Uiso 1 1 calc R U . . .
O61 O 0.7965(10) -0.0602(9) 0.5564(6) 0.051(3) Uiso 1 1 d . . . . .
C61 C 0.8458(14) -0.0288(12) 0.6167(8) 0.042(3) Uiso 1 1 d . . . . .
H61 H 0.9207 -0.0606 0.6338 0.051 Uiso 1 1 calc R U . . .
N61 N 0.7970(10) 0.0464(9) 0.6566(6) 0.034(2) Uiso 1 1 d . . . . .
C62 C 0.6840(16) 0.1028(15) 0.6334(10) 0.056(4) Uiso 1 1 d . . . . .
H62A H 0.6787 0.1083 0.5823 0.085 Uiso 1 1 calc R U . . .
H62B H 0.6913 0.1835 0.6543 0.085 Uiso 1 1 calc R U . . .
H62C H 0.6065 0.0540 0.6482 0.085 Uiso 1 1 calc R U . . .
C63 C 0.8527(18) 0.0854(17) 0.7236(10) 0.065(5) Uiso 1 1 d . . . . .
H63A H 0.9323 0.0506 0.7332 0.098 Uiso 1 1 calc R U . . .
H63B H 0.7928 0.0594 0.7591 0.098 Uiso 1 1 calc R U . . .
H63C H 0.8716 0.1733 0.7248 0.098 Uiso 1 1 calc R U . . .
O71 O 0.3070(8) 0.4759(8) 0.2740(5) 0.036(2) Uiso 1 1 d . . . . .
C71 C 0.3061(14) 0.5596(13) 0.2343(8) 0.043(3) Uiso 1 1 d . . . . .
H71 H 0.2243 0.5803 0.2194 0.052 Uiso 1 1 calc R U . . .
N71 N 0.4059(13) 0.6248(12) 0.2095(8) 0.056(3) Uiso 1 1 d . . . . .
C72 C 0.527(2) 0.592(2) 0.2241(12) 0.079(6) Uiso 1 1 d . . . . .
H72A H 0.5223 0.5288 0.2590 0.119 Uiso 1 1 calc R U . . .
H72B H 0.5854 0.6624 0.2426 0.119 Uiso 1 1 calc R U . . .
H72C H 0.5586 0.5630 0.1812 0.119 Uiso 1 1 calc R U . . .
C73 C 0.390(2) 0.713(2) 0.1564(13) 0.091(7) Uiso 1 1 d . . . . .
H73A H 0.4130 0.6825 0.1115 0.137 Uiso 1 1 calc R U . . .
H73B H 0.4458 0.7877 0.1693 0.137 Uiso 1 1 calc R U . . .
H73C H 0.3005 0.7278 0.1523 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N11 2.159(8) . ?
Re1 S1 2.408(2) . ?
Re1 S2 2.413(2) . ?
Re1 S4 2.414(2) . ?
Re1 S3 2.414(2) . ?
Re1 Re2 2.5856(5) 2_566 ?
Re1 Re3 2.5875(5) 2_566 ?
Re1 Re2 2.5899(5) . ?
Re1 Re3 2.5916(5) . ?
Re2 N21 2.150(8) . ?
Re2 S3 2.406(2) 2_566 ?
Re2 S4 2.410(2) 2_566 ?
Re2 S1 2.410(2) . ?
Re2 S2 2.421(2) . ?
Re2 Re1 2.5856(5) 2_566 ?
Re2 Re3 2.5871(5) . ?
Re2 Re3 2.5875(5) 2_566 ?
Re3 N31 2.144(9) . ?
Re3 S1 2.403(2) 2_566 ?
Re3 S3 2.404(2) . ?
Re3 S4 2.412(2) 2_566 ?
Re3 S2 2.412(2) . ?
Re3 Re2 2.5876(5) 2_566 ?
Re3 Re1 2.5876(5) 2_566 ?
S1 Re3 2.403(2) 2_566 ?
S3 Re2 2.406(2) 2_566 ?
S4 Re2 2.409(2) 2_566 ?
S4 Re3 2.412(2) 2_566 ?
Pb1 I3 2.9281(11) . ?
Pb1 I4 3.1232(12) . ?
Pb1 I4 3.1345(12) 2_755 ?
Pb1 I1 3.2389(10) . ?
Pb1 I2 3.3101(9) . ?
Pb2 O41 2.577(9) . ?
Pb2 O41 2.577(9) 2_765 ?
Pb2 I2 3.2085(8) . ?
Pb2 I2 3.2086(8) 2_765 ?
Pb2 I1 3.2540(9) 2_765 ?
Pb2 I1 3.2540(9) . ?
I4 Pb1 3.1345(12) 2_755 ?
N11 C11 1.333(14) . ?
N11 N12 1.345(12) . ?
N12 C12 1.360(14) . ?
N12 H12A 0.8800 . ?
C11 C13 1.384(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.338(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N21 C21 1.299(14) . ?
N21 N22 1.354(12) . ?
N22 C22 1.339(14) . ?
N22 H22A 0.8800 . ?
C21 C23 1.391(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N31 C31 1.324(13) . ?
N31 N32 1.364(12) . ?
N32 C33 1.349(14) . ?
N32 H32A 0.8800 . ?
C31 C32 1.392(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O41 C41 1.220(16) . ?
C41 N41 1.292(17) . ?
C41 H41 0.9500 . ?
N41 C43 1.466(19) . ?
N41 C42 1.48(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O51 C51 1.238(17) . ?
C51 N51 1.308(18) . ?
C51 H51 0.9500 . ?
N51 C52 1.447(18) . ?
N51 C53 1.49(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O61 C61 1.263(17) . ?
C61 N61 1.312(17) . ?
C61 H61 0.9500 . ?
N61 C63 1.42(2) . ?
N61 C62 1.468(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O71 C71 1.214(16) . ?
C71 N71 1.317(19) . ?
C71 H71 0.9500 . ?
N71 C72 1.39(2) . ?
N71 C73 1.44(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Re1 S1 91.1(2) . . ?
N11 Re1 S2 93.6(2) . . ?
S1 Re1 S2 90.08(8) . . ?
N11 Re1 S4 92.4(2) . . ?
S1 Re1 S4 89.83(8) . . ?
S2 Re1 S4 173.99(8) . . ?
N11 Re1 S3 95.4(2) . . ?
S1 Re1 S3 173.52(8) . . ?
S2 Re1 S3 89.49(8) . . ?
S4 Re1 S3 89.92(8) . . ?
N11 Re1 Re2 136.0(2) . 2_566 ?
S1 Re1 Re2 117.36(5) . 2_566 ?
S2 Re1 Re2 117.45(6) . 2_566 ?
S4 Re1 Re2 57.50(6) . 2_566 ?
S3 Re1 Re2 57.41(5) . 2_566 ?
N11 Re1 Re3 133.0(2) . 2_566 ?
S1 Re1 Re3 57.38(5) . 2_566 ?
S2 Re1 Re3 117.68(6) . 2_566 ?
S4 Re1 Re3 57.55(5) . 2_566 ?
S3 Re1 Re3 117.38(5) . 2_566 ?
Re2 Re1 Re3 60.013(14) 2_566 2_566 ?
N11 Re1 Re2 134.1(2) . . ?
S1 Re1 Re2 57.53(6) . . ?
S2 Re1 Re2 57.75(5) . . ?
S4 Re1 Re2 117.48(5) . . ?
S3 Re1 Re2 117.13(6) . . ?
Re2 Re1 Re2 89.901(15) 2_566 . ?
Re3 Re1 Re2 59.969(13) 2_566 . ?
N11 Re1 Re3 137.0(2) . . ?
S1 Re1 Re3 117.40(6) . . ?
S2 Re1 Re3 57.50(6) . . ?
S4 Re1 Re3 117.45(6) . . ?
S3 Re1 Re3 57.26(6) . . ?
Re2 Re1 Re3 59.974(14) 2_566 . ?
Re3 Re1 Re3 89.979(16) 2_566 . ?
Re2 Re1 Re3 59.906(14) . . ?
N21 Re2 S3 92.6(2) . 2_566 ?
N21 Re2 S4 93.5(2) . 2_566 ?
S3 Re2 S4 90.22(8) 2_566 2_566 ?
N21 Re2 S1 92.5(2) . . ?
S3 Re2 S1 89.49(8) 2_566 . ?
S4 Re2 S1 174.00(7) 2_566 . ?
N21 Re2 S2 93.6(2) . . ?
S3 Re2 S2 173.86(7) 2_566 . ?
S4 Re2 S2 89.81(8) 2_566 . ?
S1 Re2 S2 89.84(8) . . ?
N21 Re2 Re1 135.0(2) . 2_566 ?
S3 Re2 Re1 57.72(6) 2_566 2_566 ?
S4 Re2 Re1 57.66(5) 2_566 2_566 ?
S1 Re2 Re1 117.45(5) . 2_566 ?
S2 Re2 Re1 117.48(6) . 2_566 ?
N21 Re2 Re3 135.7(2) . . ?
S3 Re2 Re3 117.71(6) 2_566 . ?
S4 Re2 Re3 57.61(5) 2_566 . ?
S1 Re2 Re3 117.48(6) . . ?
S2 Re2 Re3 57.48(6) . . ?
Re1 Re2 Re3 60.031(13) 2_566 . ?
N21 Re2 Re3 134.2(2) . 2_566 ?
S3 Re2 Re3 57.40(5) 2_566 2_566 ?
S4 Re2 Re3 117.76(5) 2_566 2_566 ?
S1 Re2 Re3 57.36(5) . 2_566 ?
S2 Re2 Re3 117.40(6) . 2_566 ?
Re1 Re2 Re3 60.127(14) 2_566 2_566 ?
Re3 Re2 Re3 90.079(16) . 2_566 ?
N21 Re2 Re1 134.9(2) . . ?
S3 Re2 Re1 117.35(6) 2_566 . ?
S4 Re2 Re1 117.66(5) 2_566 . ?
S1 Re2 Re1 57.44(5) . . ?
S2 Re2 Re1 57.46(5) . . ?
Re1 Re2 Re1 90.100(15) 2_566 . ?
Re3 Re2 Re1 60.079(14) . . ?
Re3 Re2 Re1 59.970(13) 2_566 . ?
N31 Re3 S1 92.5(2) . 2_566 ?
N31 Re3 S3 93.5(2) . . ?
S1 Re3 S3 89.71(8) 2_566 . ?
N31 Re3 S4 92.5(2) . 2_566 ?
S1 Re3 S4 89.97(8) 2_566 2_566 ?
S3 Re3 S4 174.05(8) . 2_566 ?
N31 Re3 S2 93.4(2) . . ?
S1 Re3 S2 174.04(8) 2_566 . ?
S3 Re3 S2 89.76(8) . . ?
S4 Re3 S2 89.94(8) 2_566 . ?
N31 Re3 Re2 135.0(2) . . ?
S1 Re3 Re2 117.47(6) 2_566 . ?
S3 Re3 Re2 117.64(6) . . ?
S4 Re3 Re2 57.50(6) 2_566 . ?
S2 Re3 Re2 57.79(6) . . ?
N31 Re3 Re2 135.1(2) . 2_566 ?
S1 Re3 Re2 57.61(6) 2_566 2_566 ?
S3 Re3 Re2 57.50(5) . 2_566 ?
S4 Re3 Re2 117.63(6) 2_566 2_566 ?
S2 Re3 Re2 117.40(6) . 2_566 ?
Re2 Re3 Re2 89.920(15) . 2_566 ?
N31 Re3 Re1 134.2(2) . 2_566 ?
S1 Re3 Re1 57.55(6) 2_566 2_566 ?
S3 Re3 Re1 117.54(6) . 2_566 ?
S4 Re3 Re1 57.60(5) 2_566 2_566 ?
S2 Re3 Re1 117.72(6) . 2_566 ?
Re2 Re3 Re1 59.957(13) . 2_566 ?
Re2 Re3 Re1 60.061(13) 2_566 2_566 ?
N31 Re3 Re1 135.7(2) . . ?
S1 Re3 Re1 117.48(6) 2_566 . ?
S3 Re3 Re1 57.66(6) . . ?
S4 Re3 Re1 117.49(6) 2_566 . ?
S2 Re3 Re1 57.53(6) . . ?
Re2 Re3 Re1 60.014(14) . . ?
Re2 Re3 Re1 59.897(14) 2_566 . ?
Re1 Re3 Re1 90.020(16) 2_566 . ?
Re3 S1 Re1 65.07(6) 2_566 . ?
Re3 S1 Re2 65.04(6) 2_566 . ?
Re1 S1 Re2 65.04(6) . . ?
Re3 S2 Re1 64.97(6) . . ?
Re3 S2 Re2 64.72(6) . . ?
Re1 S2 Re2 64.79(6) . . ?
Re3 S3 Re2 65.09(6) . 2_566 ?
Re3 S3 Re1 65.08(6) . . ?
Re2 S3 Re1 64.87(6) 2_566 . ?
Re2 S4 Re3 64.90(6) 2_566 2_566 ?
Re2 S4 Re1 64.83(6) 2_566 . ?
Re3 S4 Re1 64.84(6) 2_566 . ?
I3 Pb1 I4 92.55(3) . . ?
I3 Pb1 I4 95.64(3) . 2_755 ?
I4 Pb1 I4 89.78(3) . 2_755 ?
I3 Pb1 I1 95.82(3) . . ?
I4 Pb1 I1 171.01(3) . . ?
I4 Pb1 I1 92.67(3) 2_755 . ?
I3 Pb1 I2 102.11(3) . . ?
I4 Pb1 I2 89.62(3) . . ?
I4 Pb1 I2 162.24(3) 2_755 . ?
I1 Pb1 I2 85.41(2) . . ?
O41 Pb2 O41 180.0 . 2_765 ?
O41 Pb2 I2 85.5(2) . . ?
O41 Pb2 I2 94.5(2) 2_765 . ?
O41 Pb2 I2 94.5(2) . 2_765 ?
O41 Pb2 I2 85.5(2) 2_765 2_765 ?
I2 Pb2 I2 180.0 . 2_765 ?
O41 Pb2 I1 94.4(2) . 2_765 ?
O41 Pb2 I1 85.6(2) 2_765 2_765 ?
I2 Pb2 I1 93.17(2) . 2_765 ?
I2 Pb2 I1 86.83(2) 2_765 2_765 ?
O41 Pb2 I1 85.6(2) . . ?
O41 Pb2 I1 94.4(2) 2_765 . ?
I2 Pb2 I1 86.83(2) . . ?
I2 Pb2 I1 93.17(2) 2_765 . ?
I1 Pb2 I1 180.0 2_765 . ?
Pb1 I1 Pb2 75.02(2) . . ?
Pb2 I2 Pb1 74.653(19) . . ?
Pb1 I4 Pb1 90.22(3) . 2_755 ?
C11 N11 N12 107.0(8) . . ?
C11 N11 Re1 129.2(7) . . ?
N12 N11 Re1 123.6(7) . . ?
N11 N12 C12 109.5(9) . . ?
N11 N12 H12A 125.3 . . ?
C12 N12 H12A 125.3 . . ?
N11 C11 C13 108.9(10) . . ?
N11 C11 H11 125.6 . . ?
C13 C11 H11 125.6 . . ?
C13 C12 N12 107.5(10) . . ?
C13 C12 H12 126.3 . . ?
N12 C12 H12 126.3 . . ?
C12 C13 C11 107.1(10) . . ?
C12 C13 H13 126.4 . . ?
C11 C13 H13 126.4 . . ?
C21 N21 N22 106.4(9) . . ?
C21 N21 Re2 129.9(7) . . ?
N22 N21 Re2 123.6(7) . . ?
C22 N22 N21 110.8(9) . . ?
C22 N22 H22A 124.6 . . ?
N21 N22 H22A 124.6 . . ?
N21 C21 C23 111.5(11) . . ?
N21 C21 H21 124.2 . . ?
C23 C21 H21 124.2 . . ?
N22 C22 C23 106.9(10) . . ?
N22 C22 H22 126.6 . . ?
C23 C22 H22 126.6 . . ?
C22 C23 C21 104.4(10) . . ?
C22 C23 H23 127.8 . . ?
C21 C23 H23 127.8 . . ?
C31 N31 N32 106.2(9) . . ?
C31 N31 Re3 130.1(7) . . ?
N32 N31 Re3 123.6(6) . . ?
C33 N32 N31 109.9(9) . . ?
C33 N32 H32A 125.0 . . ?
N31 N32 H32A 125.0 . . ?
N31 C31 C32 111.3(10) . . ?
N31 C31 H31 124.4 . . ?
C32 C31 H31 124.4 . . ?
C33 C32 C31 104.5(10) . . ?
C33 C32 H32 127.8 . . ?
C31 C32 H32 127.8 . . ?
N32 C33 C32 108.1(10) . . ?
N32 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
C41 O41 Pb2 132.9(9) . . ?
O41 C41 N41 128.0(14) . . ?
O41 C41 H41 116.0 . . ?
N41 C41 H41 116.0 . . ?
C41 N41 C43 122.9(13) . . ?
C41 N41 C42 120.5(13) . . ?
C43 N41 C42 116.5(12) . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O51 C51 N51 124.6(12) . . ?
O51 C51 H51 117.7 . . ?
N51 C51 H51 117.7 . . ?
C51 N51 C52 120.4(12) . . ?
C51 N51 C53 123.6(13) . . ?
C52 N51 C53 115.8(14) . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 109.5 . . ?
N51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O61 C61 N61 122.2(14) . . ?
O61 C61 H61 118.9 . . ?
N61 C61 H61 118.9 . . ?
C61 N61 C63 123.1(13) . . ?
C61 N61 C62 122.4(13) . . ?
C63 N61 C62 114.3(13) . . ?
N61 C62 H62A 109.5 . . ?
N61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N61 C63 H63A 109.5 . . ?
N61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O71 C71 N71 127.3(14) . . ?
O71 C71 H71 116.4 . . ?
N71 C71 H71 116.4 . . ?
C71 N71 C72 119.1(16) . . ?
C71 N71 C73 121.2(16) . . ?
C72 N71 C73 118.4(17) . . ?
N71 C72 H72A 109.5 . . ?
N71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N71 C73 H73A 109.5 . . ?
N71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

_refine_diff_density_max         3.885
_refine_diff_density_min         -4.795
_refine_diff_density_rms         0.408

_shelxl_version_number           2013-4

