# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_e3409a_a
_database_code_depnum_ccdc_archive 'CCDC 1813047'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 Re6 S8, 2(C8 H16 N4)'
_chemical_formula_sum            'C22 H32 N14 Re6 S8'
_chemical_formula_weight         1866.29

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'
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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7460(3)
_cell_length_b                   17.8776(6)
_cell_length_c                   11.2185(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.7330(10)
_cell_angle_gamma                90
_cell_volume                     1924.85(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    140000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    19.264
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_T_max  0.402
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144959
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         30.088
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5223
_reflns_number_gt                4854
_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-2014/6 (Sheldrick, 2014)'
_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)+(0.0126P)²+3.0049P] 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         5223
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0363
_refine_ls_wR_factor_gt          0.0351
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.004
_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
C1 C 0.7730(3) 0.76206(16) 0.7681(3) 0.0169(6) Uani 1 1 d . . . . .
N1 N 0.8917(3) 0.72768(14) 0.8355(3) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.9735 0.7458 0.8501 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8703(4) 0.65431(17) 0.8840(4) 0.0241(7) Uani 1 1 d . . . . .
H2A H 0.8956 0.6558 0.9804 0.029 Uiso 1 1 calc R U . . .
H2B H 0.9245 0.6145 0.8672 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7145(4) 0.64331(18) 0.7998(4) 0.0249(7) Uani 1 1 d . . . . .
H3A H 0.6949 0.6083 0.7250 0.030 Uiso 1 1 calc R U . . .
H3B H 0.6701 0.6243 0.8544 0.030 Uiso 1 1 calc R U . . .
N2 N 0.6669(3) 0.71932(15) 0.7511(3) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.5795 0.7342 0.7156 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7537(3) 0.84018(17) 0.7181(3) 0.0207(7) Uani 1 1 d . . . . .
H4A H 0.7083 0.8690 0.7631 0.025 Uiso 1 1 calc R U . . .
H4B H 0.6890 0.8396 0.6215 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8862(3) 0.88155(16) 0.7380(3) 0.0203(6) Uani 1 1 d . . . . .
H5A H 0.8679 0.9360 0.7324 0.024 Uiso 1 1 calc R U . . .
H5B H 0.9603 0.8707 0.8289 0.024 Uiso 1 1 calc R U . . .
C6 C 0.9381(3) 0.86133(16) 0.6393(3) 0.0184(6) Uani 1 1 d . . . . .
N3 N 1.0441(3) 0.81748(14) 0.6622(3) 0.0196(6) Uani 1 1 d . . . . .
H3 H 1.0896 0.7917 0.7361 0.023 Uiso 1 1 calc R U . . .
C7 C 1.0774(4) 0.81674(18) 0.5495(3) 0.0233(7) Uani 1 1 d . . . . .
H7A H 1.0903 0.7651 0.5254 0.028 Uiso 1 1 calc R U . . .
H7B H 1.1622 0.8463 0.5689 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9472(4) 0.8532(3) 0.4391(4) 0.0398(10) Uani 1 1 d . . . . .
H8A H 0.9722 0.8924 0.3913 0.048 Uiso 1 1 calc R U . . .
H8B H 0.8863 0.8157 0.3742 0.048 Uiso 1 1 calc R U . . .
N4 N 0.8810(3) 0.88538(18) 0.5164(3) 0.0302(7) Uani 1 1 d . . . . .
H4 H 0.8111 0.9172 0.4839 0.036 Uiso 1 1 calc R U . . .
Re1 Re 1.13941(2) 0.56749(2) 0.52717(2) 0.01018(3) Uani 1 1 d . . . . .
Re2 Re 1.06035(2) 0.49385(2) 0.68116(2) 0.01036(3) Uani 1 1 d . . . . .
Re3 Re 0.88402(2) 0.57761(2) 0.49100(2) 0.01029(3) Uani 1 1 d . . . . .
S1 S 1.07732(8) 0.62799(4) 0.68451(7) 0.01346(14) Uani 1 1 d . . . . .
S2 S 0.96520(8) 0.63951(4) 0.34792(7) 0.01415(14) Uani 1 1 d . . . . .
S3 S 0.70774(8) 0.51496(4) 0.29949(8) 0.01485(14) Uani 1 1 d . . . . .
S4 S 0.81928(9) 0.50363(4) 0.63307(8) 0.01494(15) Uani 1 1 d . . . . .
C9 C 1.2972(3) 0.64672(16) 0.5601(3) 0.0165(6) Uani 1 1 d . . . . .
N5 N 1.3801(3) 0.69205(16) 0.5785(3) 0.0284(7) Uani 1 1 d . . . . .
C10 C 1.1316(4) 0.49058(15) 0.8890(3) 0.0192(7) Uani 1 1 d . . . . .
N6 N 1.1802(4) 0.49420(16) 1.0045(3) 0.0299(7) Uani 1 1 d . . . . .
C11 C 0.7534(3) 0.66870(15) 0.4797(3) 0.0148(6) Uani 1 1 d . . . . .
N7 N 0.6799(3) 0.71798(14) 0.4657(3) 0.0217(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.308(4) . ?
C1 N2 1.313(4) . ?
C1 C4 1.484(4) . ?
N1 C2 1.477(4) . ?
N1 H1 0.8800 . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.468(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 H2 0.8800 . ?
C4 C5 1.529(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.492(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.304(4) . ?
C6 N3 1.310(4) . ?
N3 C7 1.460(4) . ?
N3 H3 0.8800 . ?
C7 C8 1.535(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.464(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 H4 0.8800 . ?
Re1 C9 2.111(3) . ?
Re1 S4 2.4007(7) 3_766 ?
Re1 S3 2.4038(7) 3_766 ?
Re1 S1 2.4062(7) . ?
Re1 S2 2.4123(7) . ?
Re2 C10 2.102(3) . ?
Re2 S4 2.4032(8) . ?
Re2 S1 2.4040(7) . ?
Re2 S2 2.4052(7) 3_766 ?
Re2 S3 2.4075(8) 3_766 ?
Re2 Re3 2.59751(16) . ?
Re2 Re3 2.59973(16) 3_766 ?
Re2 Re1 2.59989(17) 3_766 ?
Re3 C11 2.116(3) . ?
Re3 S4 2.4024(7) . ?
Re3 S1 2.4045(7) . ?
Re3 S3 2.4077(8) . ?
Re3 S2 2.4128(7) . ?
Re3 Re2 2.59972(16) 3_766 ?
Re3 Re1 2.60543(17) 3_766 ?
S2 Re2 2.4053(7) 3_766 ?
S3 Re1 2.4038(7) 3_766 ?
S3 Re2 2.4075(8) 3_766 ?
S4 Re1 2.4007(7) 3_766 ?
C9 N5 1.152(4) . ?
C10 N6 1.161(4) . ?
C11 N7 1.146(4) . ?

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 C1 N2 111.6(3) . . ?
N1 C1 C4 126.5(3) . . ?
N2 C1 C4 121.9(3) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 H1 124.5 . . ?
C2 N1 H1 124.5 . . ?
N1 C2 C3 101.4(3) . . ?
N1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
N1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
N2 C3 C2 102.3(2) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 H2 124.7 . . ?
C3 N2 H2 124.7 . . ?
C1 C4 C5 115.9(3) . . ?
C1 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C1 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 114.1(3) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N4 C6 N3 111.1(3) . . ?
N4 C6 C5 123.3(3) . . ?
N3 C6 C5 125.6(3) . . ?
C6 N3 C7 111.4(3) . . ?
C6 N3 H3 124.3 . . ?
C7 N3 H3 124.3 . . ?
N3 C7 C8 101.9(3) . . ?
N3 C7 H7A 111.4 . . ?
C8 C7 H7A 111.4 . . ?
N3 C7 H7B 111.4 . . ?
C8 C7 H7B 111.4 . . ?
H7A C7 H7B 109.3 . . ?
N4 C8 C7 101.4(3) . . ?
N4 C8 H8A 111.5 . . ?
C7 C8 H8A 111.5 . . ?
N4 C8 H8B 111.5 . . ?
C7 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C6 N4 C8 111.9(3) . . ?
C6 N4 H4 124.0 . . ?
C8 N4 H4 124.0 . . ?
C9 Re1 S4 94.70(8) . 3_766 ?
C9 Re1 S3 93.85(8) . 3_766 ?
S4 Re1 S3 89.53(3) 3_766 3_766 ?
C9 Re1 S1 92.05(8) . . ?
S4 Re1 S1 173.24(2) 3_766 . ?
S3 Re1 S1 89.79(2) 3_766 . ?
C9 Re1 S2 92.80(8) . . ?
S4 Re1 S2 89.66(3) 3_766 . ?
S3 Re1 S2 173.35(2) 3_766 . ?
S1 Re1 S2 90.25(2) . . ?
C9 Re1 Re3 133.69(8) . . ?
S4 Re1 Re3 117.31(2) 3_766 . ?
S3 Re1 Re3 117.338(19) 3_766 . ?
S1 Re1 Re3 57.342(18) . . ?
S2 Re1 Re3 57.491(18) . . ?
C9 Re1 Re2 135.56(8) . 3_766 ?
S4 Re1 Re2 57.28(2) 3_766 3_766 ?
S3 Re1 Re2 117.128(18) 3_766 3_766 ?
S1 Re1 Re2 117.371(19) . 3_766 ?
S2 Re1 Re2 57.209(17) . 3_766 ?
Re3 Re1 Re2 60.074(5) . 3_766 ?
C9 Re1 Re2 134.46(8) . . ?
S4 Re1 Re2 117.076(17) 3_766 . ?
S3 Re1 Re2 57.359(19) 3_766 . ?
S1 Re1 Re2 57.241(16) . . ?
S2 Re1 Re2 117.459(18) . . ?
Re3 Re1 Re2 60.018(4) . . ?
Re2 Re1 Re2 89.959(6) 3_766 . ?
C9 Re1 Re3 136.36(8) . 3_766 ?
S4 Re1 Re3 57.181(16) 3_766 3_766 ?
S3 Re1 Re3 57.288(17) 3_766 3_766 ?
S1 Re1 Re3 117.130(16) . 3_766 ?
S2 Re1 Re3 117.049(17) . 3_766 ?
Re3 Re1 Re3 89.945(5) . 3_766 ?
Re2 Re1 Re3 59.871(4) 3_766 3_766 ?
Re2 Re1 Re3 59.926(4) . 3_766 ?
C10 Re2 S4 93.96(10) . . ?
C10 Re2 S1 91.33(8) . . ?
S4 Re2 S1 89.86(2) . . ?
C10 Re2 S2 94.89(8) . 3_766 ?
S4 Re2 S2 89.76(2) . 3_766 ?
S1 Re2 S2 173.78(2) . 3_766 ?
C10 Re2 S3 93.00(10) . 3_766 ?
S4 Re2 S3 173.04(3) . 3_766 ?
S1 Re2 S3 89.75(2) . 3_766 ?
S2 Re2 S3 89.87(2) 3_766 3_766 ?
C10 Re2 Re3 133.96(9) . . ?
S4 Re2 Re3 57.267(17) . . ?
S1 Re2 Re3 57.313(18) . . ?
S2 Re2 Re3 117.610(18) 3_766 . ?
S3 Re2 Re3 117.058(18) 3_766 . ?
C10 Re2 Re3 136.01(9) . 3_766 ?
S4 Re2 Re3 116.994(18) . 3_766 ?
S1 Re2 Re3 117.430(17) . 3_766 ?
S2 Re2 Re3 57.484(17) 3_766 3_766 ?
S3 Re2 Re3 57.328(18) 3_766 3_766 ?
Re3 Re2 Re3 89.986(5) . 3_766 ?
C10 Re2 Re1 136.62(8) . 3_766 ?
S4 Re2 Re1 57.189(18) . 3_766 ?
S1 Re2 Re1 117.451(18) . 3_766 ?
S2 Re2 Re1 57.469(18) 3_766 3_766 ?
S3 Re2 Re1 117.133(18) 3_766 3_766 ?
Re3 Re2 Re1 60.171(5) . 3_766 ?
Re3 Re2 Re1 59.845(5) 3_766 3_766 ?
C10 Re2 Re1 133.32(8) . . ?
S4 Re2 Re1 117.097(18) . . ?
S1 Re2 Re1 57.324(17) . . ?
S2 Re2 Re1 117.597(17) 3_766 . ?
S3 Re2 Re1 57.223(18) 3_766 . ?
Re3 Re2 Re1 59.873(5) . . ?
Re3 Re2 Re1 60.142(5) 3_766 . ?
Re1 Re2 Re1 90.042(5) 3_766 . ?
C11 Re3 S4 94.67(8) . . ?
C11 Re3 S1 92.65(8) . . ?
S4 Re3 S1 89.86(3) . . ?
C11 Re3 S3 94.02(8) . . ?
S4 Re3 S3 89.39(3) . . ?
S1 Re3 S3 173.33(2) . . ?
C11 Re3 S2 92.04(8) . . ?
S4 Re3 S2 173.28(2) . . ?
S1 Re3 S2 90.28(2) . . ?
S3 Re3 S2 89.69(3) . . ?
C11 Re3 Re1 133.60(8) . . ?
S4 Re3 Re1 117.36(2) . . ?
S1 Re3 Re1 57.406(17) . . ?
S3 Re3 Re1 117.357(19) . . ?
S2 Re3 Re1 57.475(18) . . ?
C11 Re3 Re2 135.41(8) . . ?
S4 Re3 Re2 57.30(2) . . ?
S1 Re3 Re2 57.293(16) . . ?
S3 Re3 Re2 117.070(17) . . ?
S2 Re3 Re2 117.534(19) . . ?
Re1 Re3 Re2 60.109(5) . . ?
C11 Re3 Re2 134.55(8) . 3_766 ?
S4 Re3 Re2 117.020(17) . 3_766 ?
S1 Re3 Re2 117.440(18) . 3_766 ?
S3 Re3 Re2 57.318(19) . 3_766 ?
S2 Re3 Re2 57.206(16) . 3_766 ?
Re1 Re3 Re2 60.080(4) . 3_766 ?
Re2 Re3 Re2 90.015(5) . 3_766 ?
C11 Re3 Re1 136.34(8) . 3_766 ?
S4 Re3 Re1 57.119(16) . 3_766 ?
S1 Re3 Re1 117.219(17) . 3_766 ?
S3 Re3 Re1 57.141(17) . 3_766 ?
S2 Re3 Re1 117.109(16) . 3_766 ?
Re1 Re3 Re1 90.055(5) . 3_766 ?
Re2 Re3 Re1 59.960(4) . 3_766 ?
Re2 Re3 Re1 59.932(4) 3_766 3_766 ?
Re2 S1 Re3 65.394(18) . . ?
Re2 S1 Re1 65.435(17) . . ?
Re3 S1 Re1 65.252(18) . . ?
Re2 S2 Re1 65.321(17) 3_766 . ?
Re2 S2 Re3 65.310(17) 3_766 . ?
Re1 S2 Re3 65.034(18) . . ?
Re1 S3 Re2 65.42(2) 3_766 3_766 ?
Re1 S3 Re3 65.57(2) 3_766 . ?
Re2 S3 Re3 65.35(2) 3_766 . ?
Re1 S4 Re3 65.700(19) 3_766 . ?
Re1 S4 Re2 65.531(19) 3_766 . ?
Re3 S4 Re2 65.44(2) . . ?
N5 C9 Re1 177.4(3) . . ?
N6 C10 Re2 173.3(3) . . ?
N7 C11 Re3 176.1(3) . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.177

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e4096a
_database_code_depnum_ccdc_archive 'CCDC 1813048'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H32 N14 Re6 Se8'
_chemical_formula_weight         2241.49

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'
Se Se -0.0929 2.2259 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7572(4)
_cell_length_b                   18.2885(8)
_cell_length_c                   11.3229(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.0480(10)
_cell_angle_gamma                90
_cell_volume                     1983.95(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    61000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.752
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    25.608
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_T_max  0.318
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            61065
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         30.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5521
_reflns_number_gt                4766
_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-2014 (Sheldrick 2014)'
_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)+(0.0165P)²+1.9795P] 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         5521
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0391
_refine_ls_wR_factor_gt          0.0369
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.006
_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
C1 C 0.9309(3) 0.14194(16) 0.6396(3) 0.0179(6) Uani 1 1 d . . . . .
N1 N 0.8755(3) 0.11832(17) 0.5174(3) 0.0297(7) Uani 1 1 d . . . . .
H1 H 0.8038 0.0883 0.4827 0.036 Uiso 1 1 calc R U . . .
C2 C 0.9475(4) 0.1480(3) 0.4460(4) 0.0424(11) Uani 1 1 d . . . . .
H2A H 0.8888 0.1843 0.3791 0.051 Uiso 1 1 calc R U . . .
H2B H 0.9738 0.1087 0.4014 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0761(4) 0.18373(18) 0.5554(3) 0.0226(7) Uani 1 1 d . . . . .
H3A H 1.1614 0.1548 0.5765 0.027 Uiso 1 1 calc R U . . .
H3B H 1.0893 0.2341 0.5312 0.027 Uiso 1 1 calc R U . . .
N2 N 1.0400(3) 0.18331(14) 0.6655(3) 0.0200(6) Uani 1 1 d . . . . .
H2 H 1.0858 0.2078 0.7398 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8757(3) 0.12291(17) 0.7351(3) 0.0208(7) Uani 1 1 d . . . . .
H4A H 0.9498 0.1317 0.8263 0.025 Uiso 1 1 calc R U . . .
H4B H 0.8531 0.0701 0.7269 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7456(3) 0.16620(17) 0.7144(3) 0.0209(7) Uani 1 1 d . . . . .
H5A H 0.6834 0.1692 0.6179 0.025 Uiso 1 1 calc R U . . .
H5B H 0.6956 0.1380 0.7542 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7683(3) 0.24178(16) 0.7696(3) 0.0178(6) Uani 1 1 d . . . . .
N3 N 0.6637(3) 0.28434(15) 0.7533(3) 0.0226(6) Uani 1 1 d . . . . .
H3 H 0.5754 0.2711 0.7144 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7143(3) 0.35698(18) 0.8088(4) 0.0258(7) Uani 1 1 d . . . . .
H7A H 0.6702 0.3739 0.8640 0.031 Uiso 1 1 calc R U . . .
H7B H 0.6964 0.3933 0.7380 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8711(3) 0.34376(17) 0.8930(4) 0.0247(7) Uani 1 1 d . . . . .
H8A H 0.9272 0.3825 0.8789 0.030 Uiso 1 1 calc R U . . .
H8B H 0.8963 0.3409 0.9886 0.030 Uiso 1 1 calc R U . . .
N4 N 0.8896(3) 0.27275(14) 0.8417(3) 0.0204(6) Uani 1 1 d . . . . .
H4 H 0.9708 0.2537 0.8573 0.024 Uiso 1 1 calc R U . . .
Re1 Re 1.06317(2) 0.50590(2) 0.68223(2) 0.01082(3) Uani 1 1 d . . . . .
Re2 Re 0.88003(2) 0.42451(2) 0.49074(2) 0.01063(3) Uani 1 1 d . . . . .
Re3 Re 0.86154(2) 0.56825(2) 0.47373(2) 0.01050(3) Uani 1 1 d . . . . .
Se1 Se 0.81241(3) 0.49875(2) 0.63941(3) 0.01617(7) Uani 1 1 d . . . . .
Se2 Se 1.04339(3) 0.64295(2) 0.65988(3) 0.01459(6) Uani 1 1 d . . . . .
Se3 Se 0.69135(3) 0.48770(2) 0.29216(3) 0.01547(7) Uani 1 1 d . . . . .
Se4 Se 0.92224(3) 0.63139(2) 0.30905(3) 0.01418(6) Uani 1 1 d . . . . .
C9 C 1.1366(3) 0.50914(16) 0.8893(3) 0.0180(7) Uani 1 1 d . . . . .
N5 N 1.1847(4) 0.50608(16) 1.0026(3) 0.0329(8) Uani 1 1 d . . . . .
C10 C 0.7476(3) 0.33698(16) 0.4805(3) 0.0152(6) Uani 1 1 d . . . . .
N6 N 0.6738(3) 0.28872(15) 0.4670(3) 0.0222(6) Uani 1 1 d . . . . .
C11 C 0.7058(3) 0.64740(16) 0.4410(3) 0.0155(6) Uani 1 1 d . . . . .
N7 N 0.6234(3) 0.69146(16) 0.4213(3) 0.0280(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.306(4) . ?
C1 N2 1.312(4) . ?
C1 C4 1.492(4) . ?
N1 C2 1.454(5) . ?
N1 H1 0.8800 . ?
C2 C3 1.523(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.465(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 H2 0.8800 . ?
C4 C5 1.530(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.491(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.310(4) . ?
C6 N4 1.312(4) . ?
N3 C7 1.464(4) . ?
N3 H3 0.8800 . ?
C7 C8 1.533(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.473(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 H4 0.8800 . ?
Re1 C9 2.107(4) . ?
Re1 Se4 2.5150(3) 3_766 ?
Re1 Se1 2.5177(3) . ?
Re1 Se2 2.5184(3) . ?
Re1 Se3 2.5248(3) 3_766 ?
Re1 Re2 2.62930(17) . ?
Re1 Re3 2.62965(17) 3_766 ?
Re1 Re2 2.63011(17) 3_766 ?
Re1 Re3 2.63076(17) . ?
Re2 C10 2.111(3) . ?
Re2 Se1 2.5139(3) . ?
Re2 Se4 2.5146(3) 3_766 ?
Re2 Se3 2.5220(3) . ?
Re2 Se2 2.5273(3) 3_766 ?
Re2 Re3 2.62502(17) 3_766 ?
Re2 Re1 2.63012(17) 3_766 ?
Re2 Re3 2.63671(19) . ?
Re3 C11 2.115(3) . ?
Re3 Se1 2.5130(3) . ?
Re3 Se3 2.5150(3) . ?
Re3 Se4 2.5188(3) . ?
Re3 Se2 2.5271(3) . ?
Re3 Re2 2.62498(19) 3_766 ?
Re3 Re1 2.62963(17) 3_766 ?
Se2 Re2 2.5272(3) 3_766 ?
Se3 Re1 2.5249(3) 3_766 ?
Se4 Re2 2.5145(3) 3_766 ?
Se4 Re1 2.5150(3) 3_766 ?
C9 N5 1.146(5) . ?
C10 N6 1.150(4) . ?
C11 N7 1.143(4) . ?

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 C1 N2 111.0(3) . . ?
N1 C1 C4 123.4(3) . . ?
N2 C1 C4 125.6(3) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 H1 124.3 . . ?
C2 N1 H1 124.3 . . ?
N1 C2 C3 103.0(3) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 101.2(3) . . ?
N2 C3 H3A 111.5 . . ?
C2 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
C1 N2 C3 111.7(3) . . ?
C1 N2 H2 124.2 . . ?
C3 N2 H2 124.2 . . ?
C1 C4 C5 114.0(3) . . ?
C1 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C1 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N3 C6 N4 112.2(3) . . ?
N3 C6 C5 121.7(3) . . ?
N4 C6 C5 126.0(3) . . ?
C6 N3 C7 110.5(3) . . ?
C6 N3 H3 124.7 . . ?
C7 N3 H3 124.7 . . ?
N3 C7 C8 102.3(2) . . ?
N3 C7 H7A 111.3 . . ?
C8 C7 H7A 111.3 . . ?
N3 C7 H7B 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
N4 C8 C7 101.6(3) . . ?
N4 C8 H8A 111.4 . . ?
C7 C8 H8A 111.4 . . ?
N4 C8 H8B 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C6 N4 C8 110.6(3) . . ?
C6 N4 H4 124.7 . . ?
C8 N4 H4 124.7 . . ?
C9 Re1 Se4 89.96(8) . 3_766 ?
C9 Re1 Se1 92.43(9) . . ?
Se4 Re1 Se1 89.885(10) 3_766 . ?
C9 Re1 Se2 93.19(8) . . ?
Se4 Re1 Se2 176.851(11) 3_766 . ?
Se1 Re1 Se2 89.898(10) . . ?
C9 Re1 Se3 91.58(9) . 3_766 ?
Se4 Re1 Se3 89.907(10) 3_766 3_766 ?
Se1 Re1 Se3 175.978(11) . 3_766 ?
Se2 Re1 Se3 90.090(10) . 3_766 ?
C9 Re1 Re2 134.00(9) . . ?
Se4 Re1 Re2 58.473(7) 3_766 . ?
Se1 Re1 Re2 58.427(8) . . ?
Se2 Re1 Re2 118.896(8) . . ?
Se3 Re1 Re2 118.244(8) 3_766 . ?
C9 Re1 Re3 133.44(8) . 3_766 ?
Se4 Re1 Re3 58.577(8) 3_766 3_766 ?
Se1 Re1 Re3 118.301(9) . 3_766 ?
Se2 Re1 Re3 118.916(8) . 3_766 ?
Se3 Re1 Re3 58.367(8) 3_766 3_766 ?
Re2 Re1 Re3 59.888(5) . 3_766 ?
C9 Re1 Re2 135.93(9) . 3_766 ?
Se4 Re1 Re2 118.740(8) 3_766 3_766 ?
Se1 Re1 Re2 118.234(9) . 3_766 ?
Se2 Re1 Re2 58.748(8) . 3_766 ?
Se3 Re1 Re2 58.540(8) 3_766 3_766 ?
Re2 Re1 Re2 90.030(5) . 3_766 ?
Re3 Re1 Re2 60.175(5) 3_766 3_766 ?
C9 Re1 Re3 136.49(8) . . ?
Se4 Re1 Re3 118.633(8) 3_766 . ?
Se1 Re1 Re3 58.384(8) . . ?
Se2 Re1 Re3 58.734(7) . . ?
Se3 Re1 Re3 118.387(8) 3_766 . ?
Re2 Re1 Re3 60.168(5) . . ?
Re3 Re1 Re3 90.052(5) 3_766 . ?
Re2 Re1 Re3 59.863(5) 3_766 . ?
C10 Re2 Se1 93.03(8) . . ?
C10 Re2 Se4 90.81(8) . 3_766 ?
Se1 Re2 Se4 89.979(11) . 3_766 ?
C10 Re2 Se3 92.82(8) . . ?
Se1 Re2 Se3 89.364(11) . . ?
Se4 Re2 Se3 176.340(10) 3_766 . ?
C10 Re2 Se2 90.67(8) . 3_766 ?
Se1 Re2 Se2 176.271(10) . 3_766 ?
Se4 Re2 Se2 90.472(11) 3_766 3_766 ?
Se3 Re2 Se2 89.952(11) . 3_766 ?
C10 Re2 Re3 133.47(8) . 3_766 ?
Se1 Re2 Re3 118.613(9) . 3_766 ?
Se4 Re2 Re3 58.644(8) 3_766 3_766 ?
Se3 Re2 Re3 118.711(8) . 3_766 ?
Se2 Re2 Re3 58.707(8) 3_766 3_766 ?
C10 Re2 Re1 135.11(8) . . ?
Se1 Re2 Re1 58.565(8) . . ?
Se4 Re2 Re1 58.490(8) 3_766 . ?
Se3 Re2 Re1 118.245(8) . . ?
Se2 Re2 Re1 118.750(8) 3_766 . ?
Re3 Re2 Re1 60.062(4) 3_766 . ?
C10 Re2 Re1 134.88(8) . 3_766 ?
Se1 Re2 Re1 118.245(9) . 3_766 ?
Se4 Re2 Re1 118.709(9) 3_766 3_766 ?
Se3 Re2 Re1 58.645(8) . 3_766 ?
Se2 Re2 Re1 58.418(8) 3_766 3_766 ?
Re3 Re2 Re1 60.082(4) 3_766 3_766 ?
Re1 Re2 Re1 89.971(6) . 3_766 ?
C10 Re2 Re3 136.51(8) . . ?
Se1 Re2 Re3 58.348(8) . . ?
Se4 Re2 Re3 118.426(8) 3_766 . ?
Se3 Re2 Re3 58.307(7) . . ?
Se2 Re2 Re3 118.316(8) 3_766 . ?
Re3 Re2 Re3 90.023(4) 3_766 . ?
Re1 Re2 Re3 59.944(4) . . ?
Re1 Re2 Re3 59.905(5) 3_766 . ?
C11 Re3 Se1 93.34(8) . . ?
C11 Re3 Se3 91.93(8) . . ?
Se1 Re3 Se3 89.541(11) . . ?
C11 Re3 Se4 90.45(8) . . ?
Se1 Re3 Se4 176.201(10) . . ?
Se3 Re3 Se4 90.045(11) . . ?
C11 Re3 Se2 91.55(8) . . ?
Se1 Re3 Se2 89.806(11) . . ?
Se3 Re3 Se2 176.492(10) . . ?
Se4 Re3 Se2 90.380(10) . . ?
C11 Re3 Re2 133.74(8) . 3_766 ?
Se1 Re3 Re2 118.599(8) . 3_766 ?
Se3 Re3 Re2 118.772(8) . 3_766 ?
Se4 Re3 Re2 58.486(7) . 3_766 ?
Se2 Re3 Re2 58.714(8) . 3_766 ?
C11 Re3 Re1 134.16(8) . 3_766 ?
Se1 Re3 Re1 118.298(8) . 3_766 ?
Se3 Re3 Re1 58.732(8) . 3_766 ?
Se4 Re3 Re1 58.437(8) . 3_766 ?
Se2 Re3 Re1 118.746(8) . 3_766 ?
Re2 Re3 Re1 60.051(4) 3_766 3_766 ?
C11 Re3 Re1 135.87(8) . . ?
Se1 Re3 Re1 58.556(8) . . ?
Se3 Re3 Re1 118.446(8) . . ?
Se4 Re3 Re1 118.526(8) . . ?
Se2 Re3 Re1 58.412(8) . . ?
Re2 Re3 Re1 60.056(4) 3_766 . ?
Re1 Re3 Re1 89.949(6) 3_766 . ?
C11 Re3 Re2 136.27(8) . . ?
Se1 Re3 Re2 58.382(8) . . ?
Se3 Re3 Re2 58.563(7) . . ?
Se4 Re3 Re2 118.349(8) . . ?
Se2 Re3 Re2 118.294(8) . . ?
Re2 Re3 Re2 89.980(5) 3_766 . ?
Re1 Re3 Re2 59.923(4) 3_766 . ?
Re1 Re3 Re2 59.889(4) . . ?
Re3 Se1 Re2 63.271(9) . . ?
Re3 Se1 Re1 63.060(8) . . ?
Re2 Se1 Re1 63.008(8) . . ?
Re1 Se2 Re3 62.854(8) . . ?
Re1 Se2 Re2 62.834(7) . 3_766 ?
Re3 Se2 Re2 62.578(8) . 3_766 ?
Re3 Se3 Re2 63.130(8) . . ?
Re3 Se3 Re1 62.901(8) . 3_766 ?
Re2 Se3 Re1 62.818(8) . 3_766 ?
Re2 Se4 Re1 63.038(7) 3_766 3_766 ?
Re2 Se4 Re3 62.869(8) 3_766 . ?
Re1 Se4 Re3 62.987(7) 3_766 . ?
N5 C9 Re1 173.9(3) . . ?
N6 C10 Re2 175.8(3) . . ?
N7 C11 Re3 177.9(3) . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.229

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3404b_a
_database_code_depnum_ccdc_archive 'CCDC 1813050'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 Re6 Se8, 2(C14 H20 N4 O2)'
_chemical_formula_sum            'C34 H40 N14 O4 Re6 Se8'
_chemical_formula_weight         2457.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7148(6)
_cell_length_b                   11.3369(5)
_cell_length_c                   12.3039(5)
_cell_angle_alpha                104.098(2)
_cell_angle_beta                 107.653(2)
_cell_angle_gamma                109.245(2)
_cell_volume                     1242.73(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    20.463
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            8941
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         28.072
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5744
_reflns_number_gt                4049
_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-2014/6 (Sheldrick, 2014)'
_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)+(0.0640P)²+0.8407P] 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         5744
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
C1 C 0.6174(13) 0.5270(11) 0.2388(9) 0.019(3) Uani 1 1 d . . . . .
N1 N 0.7163(11) 0.4923(10) 0.3020(8) 0.024(2) Uani 1 1 d . . . . .
H1C H 0.6849 0.4262 0.3268 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8724(13) 0.5558(13) 0.3329(11) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.9110 0.4874 0.3294 0.036 Uiso 1 1 calc R U . . .
H2B H 0.9256 0.6263 0.4174 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8920(13) 0.6187(13) 0.2391(10) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.9981 0.6767 0.2679 0.036 Uiso 1 1 calc R U . . .
O1 O 0.8410(11) 0.5204(8) 0.1217(7) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.8362 0.4471 0.1280 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8126(14) 0.7062(11) 0.2291(10) 0.027(3) Uani 1 1 d . . . . .
H4A H 0.8578 0.7854 0.3075 0.032 Uiso 1 1 calc R U . . .
H4B H 0.8176 0.7392 0.1623 0.032 Uiso 1 1 calc R U . . .
N2 N 0.6589(12) 0.6231(9) 0.2016(9) 0.025(2) Uani 1 1 d . . . . .
H2C H 0.5917 0.6411 0.1567 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4658(13) 0.4546(10) 0.2167(9) 0.017(2) Uani 1 1 d . . . . .
C6 C 0.4325(13) 0.4014(10) 0.3016(9) 0.022(3) Uani 1 1 d . . . . .
H6 H 0.5083 0.4135 0.3741 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2884(13) 0.3314(10) 0.2790(9) 0.018(2) Uani 1 1 d . . . . .
H7 H 0.2659 0.2935 0.3354 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1759(14) 0.3156(11) 0.1746(10) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.2106(15) 0.3739(13) 0.0947(11) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.1346 0.3667 0.0250 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3546(13) 0.4429(12) 0.1146(10) 0.025(3) Uani 1 1 d . . . . .
H10 H 0.3766 0.4817 0.0585 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0258(13) 0.2402(11) 0.1529(9) 0.021(3) Uani 1 1 d . . . . .
N3 N -0.0131(10) 0.2588(9) 0.2462(8) 0.021(2) Uani 1 1 d . . . . .
H3C H 0.0501 0.3248 0.3175 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1554(13) 0.1747(11) 0.2354(10) 0.024(3) Uani 1 1 d . . . . .
H12A H -0.1800 0.2257 0.2967 0.029 Uiso 1 1 calc R U . . .
H12B H -0.1547 0.0936 0.2519 0.029 Uiso 1 1 calc R U . . .
C13 C -0.2662(14) 0.1331(11) 0.1079(10) 0.028(3) Uani 1 1 d . . . . .
H13 H -0.3625 0.0668 0.0967 0.033 Uiso 1 1 calc R U . . .
O2 O -0.2773(11) 0.2521(8) 0.0951(8) 0.039(3) Uani 1 1 d . . . . .
H2 H -0.3541 0.2296 0.0336 0.058 Uiso 1 1 calc R U . . .
C14 C -0.2200(14) 0.0685(12) 0.0143(10) 0.032(3) Uani 1 1 d . . . . .
H14A H -0.2321 -0.0221 0.0140 0.039 Uiso 1 1 calc R U . . .
H14B H -0.2833 0.0567 -0.0689 0.039 Uiso 1 1 calc R U . . .
N4 N -0.0691(11) 0.1506(9) 0.0423(8) 0.023(2) Uani 1 1 d . . . . .
H4 H -0.0400 0.1398 -0.0175 0.027 Uiso 1 1 calc R U . . .
Re1 Re 0.33658(4) 0.00500(4) 0.39503(3) 0.01295(12) Uani 1 1 d . . . . .
Re2 Re 0.46359(5) 0.06701(4) 0.63509(3) 0.01308(12) Uani 1 1 d . . . . .
Re3 Re 0.61457(5) 0.17560(4) 0.52256(3) 0.01327(12) Uani 1 1 d . . . . .
Se1 Se 0.19914(12) -0.09591(10) 0.50841(9) 0.0170(2) Uani 1 1 d . . . . .
Se2 Se 0.49093(12) 0.11198(10) 0.29441(9) 0.0161(2) Uani 1 1 d . . . . .
Se3 Se 0.41658(12) 0.23643(10) 0.54955(9) 0.0165(2) Uani 1 1 d . . . . .
Se4 Se 0.72929(12) 0.22830(10) 0.75035(9) 0.0162(2) Uani 1 1 d . . . . .
C15 C 0.1474(13) -0.0032(10) 0.2673(9) 0.020(2) Uani 1 1 d . . . . .
N5 N 0.0423(11) -0.0205(10) 0.1909(8) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.4418(13) 0.1440(10) 0.7985(9) 0.020(2) Uani 1 1 d . . . . .
N6 N 0.4415(12) 0.1876(9) 0.8939(8) 0.030(3) Uani 1 1 d . . . . .
C17 C 0.7470(12) 0.3721(11) 0.5452(8) 0.017(2) Uani 1 1 d . . . . .
N7 N 0.8177(11) 0.4808(9) 0.5536(8) 0.028(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.282(14) . ?
C1 N1 1.345(15) . ?
C1 C5 1.459(16) . ?
N1 C2 1.465(15) . ?
N1 H1C 0.8800 . ?
C2 C3 1.528(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.401(13) . ?
C3 C4 1.508(18) . ?
C3 H3 1.0000 . ?
O1 H1 0.8400 . ?
C4 N2 1.483(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2C 0.8800 . ?
C5 C10 1.387(15) . ?
C5 C6 1.405(15) . ?
C6 C7 1.383(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(17) . ?
C8 C11 1.454(17) . ?
C9 C10 1.391(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N4 1.313(12) . ?
C11 N3 1.328(14) . ?
N3 C12 1.453(14) . ?
N3 H3C 0.8800 . ?
C12 C13 1.495(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.434(14) . ?
C13 C14 1.510(17) . ?
C13 H13 1.0000 . ?
O2 H2 0.8400 . ?
C14 N4 1.454(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N4 H4 0.8800 . ?
Re1 C15 2.112(12) . ?
Re1 Se3 2.5163(9) . ?
Re1 Se1 2.5172(12) . ?
Re1 Se2 2.5278(13) . ?
Re1 Se4 2.5283(10) 2_656 ?
Re1 Re2 2.6220(6) 2_656 ?
Re1 Re3 2.6248(6) 2_656 ?
Re1 Re3 2.6389(6) . ?
Re1 Re2 2.6439(5) . ?
Re2 C16 2.103(10) . ?
Re2 Se4 2.5131(12) . ?
Re2 Se1 2.5177(12) . ?
Re2 Se3 2.5202(11) . ?
Re2 Se2 2.5220(11) 2_656 ?
Re2 Re1 2.6220(6) 2_656 ?
Re2 Re3 2.6316(6) . ?
Re2 Re3 2.6318(5) 2_656 ?
Re3 C17 2.104(12) . ?
Re3 Se2 2.5067(10) . ?
Re3 Se4 2.5167(10) . ?
Re3 Se3 2.5232(12) . ?
Re3 Se1 2.5353(12) 2_656 ?
Re3 Re1 2.6249(6) 2_656 ?
Re3 Re2 2.6318(5) 2_656 ?
Se1 Re3 2.5353(12) 2_656 ?
Se2 Re2 2.5220(11) 2_656 ?
Se4 Re1 2.5284(10) 2_656 ?
C15 N5 1.145(14) . ?
C16 N6 1.159(13) . ?
C17 N7 1.175(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 119.4(12) . . ?
N2 C1 C5 122.2(11) . . ?
N1 C1 C5 118.4(10) . . ?
C1 N1 C2 125.1(10) . . ?
C1 N1 H1C 117.4 . . ?
C2 N1 H1C 117.4 . . ?
N1 C2 C3 107.7(10) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 108.6(10) . . ?
O1 C3 C2 112.0(10) . . ?
C4 C3 C2 110.7(11) . . ?
O1 C3 H3 108.5 . . ?
C4 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
C3 O1 H1 109.5 . . ?
N2 C4 C3 107.9(9) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C1 N2 C4 124.4(11) . . ?
C1 N2 H2C 117.8 . . ?
C4 N2 H2C 117.8 . . ?
C10 C5 C6 119.8(11) . . ?
C10 C5 C1 120.1(10) . . ?
C6 C5 C1 120.1(10) . . ?
C7 C6 C5 119.6(10) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.9(11) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.8(12) . . ?
C9 C8 C11 121.7(11) . . ?
C7 C8 C11 119.5(11) . . ?
C8 C9 C10 121.2(12) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 119.6(11) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N4 C11 N3 120.5(11) . . ?
N4 C11 C8 119.7(10) . . ?
N3 C11 C8 119.7(9) . . ?
C11 N3 C12 122.8(9) . . ?
C11 N3 H3C 118.6 . . ?
C12 N3 H3C 118.6 . . ?
N3 C12 C13 108.9(10) . . ?
N3 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O2 C13 C12 107.5(9) . . ?
O2 C13 C14 111.2(11) . . ?
C12 C13 C14 109.8(10) . . ?
O2 C13 H13 109.4 . . ?
C12 C13 H13 109.4 . . ?
C14 C13 H13 109.4 . . ?
C13 O2 H2 109.5 . . ?
N4 C14 C13 111.3(9) . . ?
N4 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C11 N4 C14 122.9(10) . . ?
C11 N4 H4 118.6 . . ?
C14 N4 H4 118.6 . . ?
C15 Re1 Se3 96.1(3) . . ?
C15 Re1 Se1 91.8(3) . . ?
Se3 Re1 Se1 89.01(4) . . ?
C15 Re1 Se2 92.1(3) . . ?
Se3 Re1 Se2 89.36(4) . . ?
Se1 Re1 Se2 175.98(4) . . ?
C15 Re1 Se4 87.7(3) . 2_656 ?
Se3 Re1 Se4 176.14(4) . 2_656 ?
Se1 Re1 Se4 90.72(4) . 2_656 ?
Se2 Re1 Se4 90.66(4) . 2_656 ?
C15 Re1 Re2 131.8(3) . 2_656 ?
Se3 Re1 Re2 118.57(3) . 2_656 ?
Se1 Re1 Re2 119.22(3) . 2_656 ?
Se2 Re1 Re2 58.61(3) . 2_656 ?
Se4 Re1 Re2 58.38(3) 2_656 2_656 ?
C15 Re1 Re3 131.9(3) . 2_656 ?
Se3 Re1 Re3 118.33(3) . 2_656 ?
Se1 Re1 Re3 59.04(3) . 2_656 ?
Se2 Re1 Re3 118.78(3) . 2_656 ?
Se4 Re1 Re3 58.43(3) 2_656 2_656 ?
Re2 Re1 Re3 60.207(16) 2_656 2_656 ?
C15 Re1 Re3 138.0(3) . . ?
Se3 Re1 Re3 58.55(3) . . ?
Se1 Re1 Re3 118.09(3) . . ?
Se2 Re1 Re3 58.00(3) . . ?
Se4 Re1 Re3 118.39(3) 2_656 . ?
Re2 Re1 Re3 60.032(15) 2_656 . ?
Re3 Re1 Re3 89.945(18) 2_656 . ?
C15 Re1 Re2 138.1(3) . . ?
Se3 Re1 Re2 58.41(3) . . ?
Se1 Re1 Re2 58.33(3) . . ?
Se2 Re1 Re2 117.75(3) . . ?
Se4 Re1 Re2 118.35(3) 2_656 . ?
Re2 Re1 Re2 89.991(17) 2_656 . ?
Re3 Re1 Re2 59.933(14) 2_656 . ?
Re3 Re1 Re2 59.755(16) . . ?
C16 Re2 Se4 87.0(3) . . ?
C16 Re2 Se1 96.1(3) . . ?
Se4 Re2 Se1 176.76(4) . . ?
C16 Re2 Se3 95.5(3) . . ?
Se4 Re2 Se3 89.84(4) . . ?
Se1 Re2 Se3 88.91(4) . . ?
C16 Re2 Se2 88.5(3) . 2_656 ?
Se4 Re2 Se2 91.14(4) . 2_656 ?
Se1 Re2 Se2 89.89(4) . 2_656 ?
Se3 Re2 Se2 175.84(3) . 2_656 ?
C16 Re2 Re1 129.3(3) . 2_656 ?
Se4 Re2 Re1 58.95(3) . 2_656 ?
Se1 Re2 Re1 119.23(3) . 2_656 ?
Se3 Re2 Re1 118.54(3) . 2_656 ?
Se2 Re2 Re1 58.83(3) 2_656 2_656 ?
C16 Re2 Re3 134.1(3) . . ?
Se4 Re2 Re3 58.52(3) . . ?
Se1 Re2 Re3 118.34(3) . . ?
Se3 Re2 Re3 58.60(3) . . ?
Se2 Re2 Re3 118.74(3) 2_656 . ?
Re1 Re2 Re3 59.951(16) 2_656 . ?
C16 Re2 Re3 135.4(3) . 2_656 ?
Se4 Re2 Re3 119.23(3) . 2_656 ?
Se1 Re2 Re3 58.94(3) . 2_656 ?
Se3 Re2 Re3 117.93(3) . 2_656 ?
Se2 Re2 Re3 58.16(2) 2_656 2_656 ?
Re1 Re2 Re3 60.304(15) 2_656 2_656 ?
Re3 Re2 Re3 89.955(17) . 2_656 ?
C16 Re2 Re1 140.7(3) . . ?
Se4 Re2 Re1 118.54(3) . . ?
Se1 Re2 Re1 58.31(3) . . ?
Se3 Re2 Re1 58.26(2) . . ?
Se2 Re2 Re1 117.83(3) 2_656 . ?
Re1 Re2 Re1 90.009(17) 2_656 . ?
Re3 Re2 Re1 60.029(16) . . ?
Re3 Re2 Re1 59.674(14) 2_656 . ?
C17 Re3 Se2 90.7(3) . . ?
C17 Re3 Se4 92.1(3) . . ?
Se2 Re3 Se4 177.11(4) . . ?
C17 Re3 Se3 93.6(3) . . ?
Se2 Re3 Se3 89.68(4) . . ?
Se4 Re3 Se3 89.69(4) . . ?
C17 Re3 Se1 90.7(3) . 2_656 ?
Se2 Re3 Se1 89.83(4) . 2_656 ?
Se4 Re3 Se1 90.57(4) . 2_656 ?
Se3 Re3 Se1 175.63(4) . 2_656 ?
C17 Re3 Re1 134.3(3) . 2_656 ?
Se2 Re3 Re1 119.11(3) . 2_656 ?
Se4 Re3 Re1 58.87(3) . 2_656 ?
Se3 Re3 Re1 118.32(3) . 2_656 ?
Se1 Re3 Re1 58.36(3) 2_656 2_656 ?
C17 Re3 Re2 136.5(3) . . ?
Se2 Re3 Re2 118.99(3) . . ?
Se4 Re3 Re2 58.39(3) . . ?
Se3 Re3 Re2 58.49(3) . . ?
Se1 Re3 Re2 118.18(3) 2_656 . ?
Re1 Re3 Re2 59.843(16) 2_656 . ?
C17 Re3 Re2 133.5(3) . 2_656 ?
Se2 Re3 Re2 58.73(3) . 2_656 ?
Se4 Re3 Re2 119.24(3) . 2_656 ?
Se3 Re3 Re2 117.95(3) . 2_656 ?
Se1 Re3 Re2 58.28(3) 2_656 2_656 ?
Re1 Re3 Re2 60.392(14) 2_656 2_656 ?
Re2 Re3 Re2 90.046(17) . 2_656 ?
C17 Re3 Re1 135.7(3) . . ?
Se2 Re3 Re1 58.78(3) . . ?
Se4 Re3 Re1 118.60(3) . . ?
Se3 Re3 Re1 58.30(3) . . ?
Se1 Re3 Re1 117.93(3) 2_656 . ?
Re1 Re3 Re1 90.056(18) 2_656 . ?
Re2 Re3 Re1 60.217(15) . . ?
Re2 Re3 Re1 59.664(15) 2_656 . ?
Re1 Se1 Re2 63.35(3) . . ?
Re1 Se1 Re3 62.60(3) . 2_656 ?
Re2 Se1 Re3 62.77(3) . 2_656 ?
Re3 Se2 Re2 63.11(3) . 2_656 ?
Re3 Se2 Re1 63.22(3) . . ?
Re2 Se2 Re1 62.56(3) 2_656 . ?
Re1 Se3 Re2 63.33(3) . . ?
Re1 Se3 Re3 63.15(3) . . ?
Re2 Se3 Re3 62.91(3) . . ?
Re2 Se4 Re3 63.09(3) . . ?
Re2 Se4 Re1 62.67(3) . 2_656 ?
Re3 Se4 Re1 62.70(2) . 2_656 ?
N5 C15 Re1 173.0(9) . . ?
N6 C16 Re2 174.2(11) . . ?
N7 C17 Re3 177.6(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C N7 0.88 2.52 3.005(14) 115.1 .
C2 H2A N7 0.99 2.68 3.395(17) 129.5 2_766
C2 H2B Se1 0.99 3.16 3.829(12) 126.4 1_665
C3 H3 Se1 1.00 2.97 3.664(12) 127.6 1_665
C3 H3 Se4 1.00 2.86 3.798(12) 156.3 2_766
N2 H2C N6 0.88 2.28 3.021(14) 141.8 2_666
N3 H3C N7 0.88 2.06 2.902(12) 159.1 2_666
C12 H12B Se1 0.99 3.12 3.597(12) 111.0 2_556
C14 H14B Se2 0.99 2.68 3.557(11) 148.2 2
N4 H4 N5 0.88 2.22 3.035(13) 154.1 2
N1 H1C N7 0.88 2.52 3.005(14) 115.1 .
C2 H2A N7 0.99 2.68 3.395(17) 129.5 2_766
C2 H2B Se1 0.99 3.16 3.829(12) 126.4 1_665
C3 H3 Se1 1.00 2.97 3.664(12) 127.6 1_665
C3 H3 Se4 1.00 2.86 3.798(12) 156.3 2_766
O1 H1 O2 0.84 2.01 2.772(12) 151.5 1_655
N2 H2C N6 0.88 2.28 3.021(14) 141.8 2_666
N3 H3C N7 0.88 2.06 2.902(12) 159.1 2_666
C12 H12B Se1 0.99 3.12 3.597(12) 111.0 2_556
O2 H2 N6 0.84 2.15 2.980(14) 172.1 1_454
C14 H14B Se2 0.99 2.68 3.557(11) 148.2 2
N4 H4 N5 0.88 2.22 3.035(13) 154.1 2

_refine_diff_density_max         1.760
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.379

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3410a_a
_database_code_depnum_ccdc_archive 'CCDC 1813049'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 Re6 S8, 2(C14 H20 N4 O2)'
_chemical_formula_sum            'C34 H40 N14 O4 Re6 S8'
_chemical_formula_weight         2082.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      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                   10.2728(4)
_cell_length_b                   11.2485(4)
_cell_length_c                   12.1798(5)
_cell_angle_alpha                104.230(2)
_cell_angle_beta                 107.332(2)
_cell_angle_gamma                107.185(2)
_cell_volume                     1194.45(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    15.545
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24080
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         30.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             6447
_reflns_number_gt                5515
_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-2014/6 (Sheldrick, 2014)'
_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)+(0.0200P)²] 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         6447
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_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
C1 C -0.1545(6) 0.0341(5) 0.3430(4) 0.0139(10) Uani 1 1 d . . . . .
N1 N -0.2812(5) -0.0419(4) 0.2479(4) 0.0178(9) Uani 1 1 d . . . . .
H1A H -0.2853 -0.0481 0.1734 0.021 Uiso 1 1 calc R U . . .
C2 C -0.4161(6) -0.1170(6) 0.2600(5) 0.0243(12) Uani 1 1 d . . . . .
H2A H -0.4217 -0.2082 0.2526 0.029 Uiso 1 1 calc R U . . .
H2B H -0.5045 -0.1252 0.1923 0.029 Uiso 1 1 calc R U . . .
C3 C -0.4166(6) -0.0480(6) 0.3831(5) 0.0223(12) Uani 1 1 d . . . . .
H3 H -0.4965 -0.1124 0.3957 0.027 Uiso 1 1 calc R U . . .
O1 O -0.4480(5) 0.0663(4) 0.3870(4) 0.0345(10) Uani 1 1 d . . . . .
H1 H -0.3992 0.1109 0.3559 0.052 Uiso 1 1 calc R U . . .
C4 C -0.2693(6) -0.0151(6) 0.4849(5) 0.0242(12) Uani 1 1 d . . . . .
H4A H -0.2618 0.0433 0.5639 0.029 Uiso 1 1 calc R U . . .
H4B H -0.2639 -0.0986 0.4946 0.029 Uiso 1 1 calc R U . . .
N2 N -0.1444(5) 0.0527(4) 0.4562(4) 0.0184(9) Uani 1 1 d . . . . .
H2C H -0.0593 0.1082 0.5179 0.022 Uiso 1 1 calc R U . . .
C5 C -0.0196(5) 0.0938(5) 0.3216(4) 0.0143(10) Uani 1 1 d . . . . .
C6 C 0.0783(5) 0.2259(5) 0.3903(4) 0.0156(10) Uani 1 1 d . . . . .
H6 H 0.0559 0.2819 0.4476 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2093(6) 0.2751(5) 0.3744(4) 0.0181(11) Uani 1 1 d . . . . .
H7 H 0.2764 0.3658 0.4204 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2429(5) 0.1928(5) 0.2919(4) 0.0145(10) Uani 1 1 d . . . . .
C9 C 0.1434(6) 0.0640(5) 0.2218(5) 0.0192(11) Uani 1 1 d . . . . .
H9 H 0.1650 0.0092 0.1629 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0123(6) 0.0123(5) 0.2356(4) 0.0171(11) Uani 1 1 d . . . . .
H10 H -0.0556 -0.0776 0.1872 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3839(6) 0.2493(5) 0.2774(4) 0.0146(10) Uani 1 1 d . . . . .
N3 N 0.5044(5) 0.3356(4) 0.3730(4) 0.0199(10) Uani 1 1 d . . . . .
H3A H 0.5018 0.3529 0.4466 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6431(6) 0.4049(6) 0.3639(5) 0.0266(13) Uani 1 1 d . . . . .
H12A H 0.7280 0.4185 0.4377 0.032 Uiso 1 1 calc R U . . .
H12B H 0.6493 0.4941 0.3626 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6543(6) 0.3288(5) 0.2509(5) 0.0214(12) Uani 1 1 d . . . . .
H13 H 0.7361 0.3886 0.2366 0.026 Uiso 1 1 calc R U . . .
O2 O 0.6885(5) 0.2208(4) 0.2709(4) 0.0338(10) Uani 1 1 d . . . . .
H2 H 0.7083 0.1837 0.2129 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5084(6) 0.2776(6) 0.1388(5) 0.0265(13) Uani 1 1 d . . . . .
H14A H 0.4967 0.3532 0.1152 0.032 Uiso 1 1 calc R U . . .
H14B H 0.5101 0.2128 0.0681 0.032 Uiso 1 1 calc R U . . .
N4 N 0.3834(5) 0.2131(5) 0.1667(4) 0.0247(11) Uani 1 1 d . . . . .
H4C H 0.3041 0.1468 0.1065 0.030 Uiso 1 1 calc R U . . .
Re1 Re 0.83177(2) 0.47273(2) 0.87142(2) 0.01116(5) Uani 1 1 d . . . . .
Re2 Re 1.09992(2) 0.65800(2) 0.98696(2) 0.01139(5) Uani 1 1 d . . . . .
Re3 Re 0.94178(2) 0.59024(2) 1.11084(2) 0.01111(5) Uani 1 1 d . . . . .
S1 S 0.98926(14) 0.53693(13) 0.76706(10) 0.0146(3) Uani 1 1 d . . . . .
S2 S 0.69820(13) 0.41433(13) 0.99452(11) 0.0150(3) Uani 1 1 d . . . . .
S3 S 0.88288(14) 0.70421(12) 0.97207(11) 0.0153(3) Uani 1 1 d . . . . .
S4 S 1.19345(14) 0.75411(12) 1.20843(10) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.6403(6) 0.4319(5) 0.7164(4) 0.0169(11) Uani 1 1 d . . . . .
N5 N 0.5407(5) 0.4040(5) 0.6269(4) 0.0244(11) Uani 1 1 d . . . . .
C16 C 1.2120(6) 0.8390(5) 0.9688(4) 0.0169(11) Uani 1 1 d . . . . .
N6 N 1.2701(5) 0.9363(5) 0.9556(4) 0.0252(11) Uani 1 1 d . . . . .
C17 C 0.8838(6) 0.6945(5) 1.2460(4) 0.0164(11) Uani 1 1 d . . . . .
N7 N 0.8611(5) 0.7545(5) 1.3235(4) 0.0243(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.310(6) . ?
C1 N1 1.313(6) . ?
C1 C5 1.480(7) . ?
N1 C2 1.465(6) . ?
N1 H1A 0.8800 . ?
C2 C3 1.512(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.407(6) . ?
C3 C4 1.514(7) . ?
C3 H3 1.0000 . ?
O1 H1 0.8400 . ?
C4 N2 1.472(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2C 0.8800 . ?
C5 C6 1.387(7) . ?
C5 C10 1.399(6) . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(7) . ?
C8 C11 1.482(6) . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.306(6) . ?
C11 N4 1.307(6) . ?
N3 C12 1.460(7) . ?
N3 H3A 0.8800 . ?
C12 C13 1.488(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.416(6) . ?
C13 C14 1.525(7) . ?
C13 H13 1.0000 . ?
O2 H2 0.8400 . ?
C14 N4 1.457(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N4 H4C 0.8800 . ?
Re1 C15 2.115(5) . ?
Re1 S2 2.3957(12) . ?
Re1 S1 2.3960(12) . ?
Re1 S4 2.4007(12) 2_767 ?
Re1 S3 2.4079(12) . ?
Re1 Re3 2.5903(3) 2_767 ?
Re1 Re2 2.6011(3) 2_767 ?
Re1 Re2 2.6015(3) . ?
Re1 Re3 2.6051(3) . ?
Re2 C16 2.123(5) . ?
Re2 S3 2.4010(12) . ?
Re2 S4 2.4035(11) . ?
Re2 S1 2.4080(11) . ?
Re2 S2 2.4129(12) 2_767 ?
Re2 Re3 2.5987(3) 2_767 ?
Re2 Re1 2.6011(3) 2_767 ?
Re2 Re3 2.6060(3) . ?
Re3 C17 2.118(5) . ?
Re3 S2 2.4016(13) . ?
Re3 S4 2.4022(13) . ?
Re3 S1 2.4036(12) 2_767 ?
Re3 S3 2.4043(12) . ?
Re3 Re1 2.5903(3) 2_767 ?
Re3 Re2 2.5987(3) 2_767 ?
S1 Re3 2.4036(12) 2_767 ?
S2 Re2 2.4129(12) 2_767 ?
S4 Re1 2.4007(12) 2_767 ?
C15 N5 1.145(6) . ?
C16 N6 1.157(7) . ?
C17 N7 1.146(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 120.9(5) . . ?
N2 C1 C5 119.6(4) . . ?
N1 C1 C5 119.4(4) . . ?
C1 N1 C2 123.1(4) . . ?
C1 N1 H1A 118.4 . . ?
C2 N1 H1A 118.4 . . ?
N1 C2 C3 110.9(4) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C2 112.4(4) . . ?
O1 C3 C4 111.8(5) . . ?
C2 C3 C4 108.9(4) . . ?
O1 C3 H3 107.9 . . ?
C2 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C3 O1 H1 109.5 . . ?
N2 C4 C3 110.8(4) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C1 N2 C4 122.9(4) . . ?
C1 N2 H2C 118.5 . . ?
C4 N2 H2C 118.5 . . ?
C6 C5 C10 120.2(5) . . ?
C6 C5 C1 121.0(4) . . ?
C10 C5 C1 118.7(5) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 C11 121.3(4) . . ?
C7 C8 C11 118.8(5) . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 119.3(5) . . ?
C9 C10 H10 120.4 . . ?
C5 C10 H10 120.4 . . ?
N3 C11 N4 121.2(5) . . ?
N3 C11 C8 120.4(4) . . ?
N4 C11 C8 118.4(5) . . ?
C11 N3 C12 123.3(4) . . ?
C11 N3 H3A 118.3 . . ?
C12 N3 H3A 118.3 . . ?
N3 C12 C13 111.9(4) . . ?
N3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C12 108.0(4) . . ?
O2 C13 C14 110.6(5) . . ?
C12 C13 C14 110.4(4) . . ?
O2 C13 H13 109.3 . . ?
C12 C13 H13 109.3 . . ?
C14 C13 H13 109.3 . . ?
C13 O2 H2 109.5 . . ?
N4 C14 C13 110.3(4) . . ?
N4 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C11 N4 C14 122.9(5) . . ?
C11 N4 H4C 118.5 . . ?
C14 N4 H4C 118.5 . . ?
C15 Re1 S2 94.85(14) . . ?
C15 Re1 S1 91.32(14) . . ?
S2 Re1 S1 173.83(4) . . ?
C15 Re1 S4 90.11(14) . 2_767 ?
S2 Re1 S4 90.10(4) . 2_767 ?
S1 Re1 S4 90.05(4) . 2_767 ?
C15 Re1 S3 96.75(14) . . ?
S2 Re1 S3 89.31(4) . . ?
S1 Re1 S3 89.81(4) . . ?
S4 Re1 S3 173.14(4) 2_767 . ?
C15 Re1 Re3 131.40(12) . 2_767 ?
S2 Re1 Re3 117.79(3) . 2_767 ?
S1 Re1 Re3 57.48(3) . 2_767 ?
S4 Re1 Re3 57.39(3) 2_767 2_767 ?
S3 Re1 Re3 117.15(3) . 2_767 ?
C15 Re1 Re2 133.75(14) . 2_767 ?
S2 Re1 Re2 57.57(3) . 2_767 ?
S1 Re1 Re2 117.71(3) . 2_767 ?
S4 Re1 Re2 57.27(3) 2_767 2_767 ?
S3 Re1 Re2 117.01(3) . 2_767 ?
Re3 Re1 Re2 60.263(7) 2_767 2_767 ?
C15 Re1 Re2 135.84(14) . . ?
S2 Re1 Re2 117.27(3) . . ?
S1 Re1 Re2 57.43(3) . . ?
S4 Re1 Re2 117.42(3) 2_767 . ?
S3 Re1 Re2 57.12(3) . . ?
Re3 Re1 Re2 60.072(8) 2_767 . ?
Re2 Re1 Re2 90.205(9) 2_767 . ?
C15 Re1 Re3 138.53(12) . . ?
S2 Re1 Re3 57.22(3) . . ?
S1 Re1 Re3 117.47(3) . . ?
S4 Re1 Re3 117.12(3) 2_767 . ?
S3 Re1 Re3 57.16(3) . . ?
Re3 Re1 Re3 90.048(8) 2_767 . ?
Re2 Re1 Re3 59.889(7) 2_767 . ?
Re2 Re1 Re3 60.068(7) . . ?
C16 Re2 S3 93.02(13) . . ?
C16 Re2 S4 94.35(13) . . ?
S3 Re2 S4 89.58(4) . . ?
C16 Re2 S1 92.61(13) . . ?
S3 Re2 S1 89.69(4) . . ?
S4 Re2 S1 173.03(4) . . ?
C16 Re2 S2 94.35(13) . 2_767 ?
S3 Re2 S2 172.62(4) . 2_767 ?
S4 Re2 S2 89.62(4) . 2_767 ?
S1 Re2 S2 90.22(4) . 2_767 ?
C16 Re2 Re3 134.75(12) . 2_767 ?
S3 Re2 Re3 117.08(3) . 2_767 ?
S4 Re2 Re3 117.26(3) . 2_767 ?
S1 Re2 Re3 57.23(3) . 2_767 ?
S2 Re2 Re3 57.12(3) 2_767 2_767 ?
C16 Re2 Re1 136.09(13) . 2_767 ?
S3 Re2 Re1 116.85(3) . 2_767 ?
S4 Re2 Re1 57.17(3) . 2_767 ?
S1 Re2 Re1 117.31(3) . 2_767 ?
S2 Re2 Re1 56.93(3) 2_767 2_767 ?
Re3 Re2 Re1 60.132(7) 2_767 2_767 ?
C16 Re2 Re1 134.12(13) . . ?
S3 Re2 Re1 57.38(3) . . ?
S4 Re2 Re1 117.14(3) . . ?
S1 Re2 Re1 56.99(3) . . ?
S2 Re2 Re1 116.81(3) 2_767 . ?
Re3 Re2 Re1 59.751(8) 2_767 . ?
Re1 Re2 Re1 89.795(9) 2_767 . ?
C16 Re2 Re3 135.39(12) . . ?
S3 Re2 Re3 57.22(3) . . ?
S4 Re2 Re3 57.14(3) . . ?
S1 Re2 Re3 116.99(3) . . ?
S2 Re2 Re3 116.55(3) 2_767 . ?
Re3 Re2 Re3 89.843(8) 2_767 . ?
Re1 Re2 Re3 59.664(7) 2_767 . ?
Re1 Re2 Re3 60.035(8) . . ?
C17 Re3 S2 95.17(15) . . ?
C17 Re3 S4 91.56(15) . . ?
S2 Re3 S4 173.24(4) . . ?
C17 Re3 S1 90.92(13) . 2_767 ?
S2 Re3 S1 90.59(4) . 2_767 ?
S4 Re3 S1 89.83(4) . 2_767 ?
C17 Re3 S3 95.84(13) . . ?
S2 Re3 S3 89.26(4) . . ?
S4 Re3 S3 89.53(4) . . ?
S1 Re3 S3 173.22(4) 2_767 . ?
C17 Re3 Re1 131.97(13) . 2_767 ?
S2 Re3 Re1 117.66(3) . 2_767 ?
S4 Re3 Re1 57.33(3) . 2_767 ?
S1 Re3 Re1 57.20(3) 2_767 2_767 ?
S3 Re3 Re1 117.14(3) . 2_767 ?
C17 Re3 Re2 134.39(14) . 2_767 ?
S2 Re3 Re2 57.54(3) . 2_767 ?
S4 Re3 Re2 117.47(3) . 2_767 ?
S1 Re3 Re2 57.39(3) 2_767 2_767 ?
S3 Re3 Re2 117.24(3) . 2_767 ?
Re1 Re3 Re2 60.177(8) 2_767 2_767 ?
C17 Re3 Re1 138.07(13) . . ?
S2 Re3 Re1 57.00(3) . . ?
S4 Re3 Re1 117.05(3) . . ?
S1 Re3 Re1 117.32(3) 2_767 . ?
S3 Re3 Re1 57.29(3) . . ?
Re1 Re3 Re1 89.952(8) 2_767 . ?
Re2 Re3 Re1 59.979(8) 2_767 . ?
C17 Re3 Re2 135.31(14) . . ?
S2 Re3 Re2 116.88(3) . . ?
S4 Re3 Re2 57.19(3) . . ?
S1 Re3 Re2 117.24(3) 2_767 . ?
S3 Re3 Re2 57.10(3) . . ?
Re1 Re3 Re2 60.075(7) 2_767 . ?
Re2 Re3 Re2 90.158(8) 2_767 . ?
Re1 Re3 Re2 59.897(8) . . ?
Re1 S1 Re3 65.33(3) . 2_767 ?
Re1 S1 Re2 65.57(3) . . ?
Re3 S1 Re2 65.38(3) 2_767 . ?
Re1 S2 Re3 65.78(3) . . ?
Re1 S2 Re2 65.49(3) . 2_767 ?
Re3 S2 Re2 65.34(3) . 2_767 ?
Re2 S3 Re3 65.68(3) . . ?
Re2 S3 Re1 65.50(3) . . ?
Re3 S3 Re1 65.55(3) . . ?
Re1 S4 Re3 65.28(3) 2_767 . ?
Re1 S4 Re2 65.56(3) 2_767 . ?
Re3 S4 Re2 65.68(3) . . ?
N5 C15 Re1 174.6(4) . . ?
N6 C16 Re2 178.1(5) . . ?
N7 C17 Re3 176.0(5) . . ?

_refine_diff_density_max         2.166
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.274

_shelxl_version_number           2014/6

