# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ortho_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc287vq3
_database_code_depnum_ccdc_archive 'CCDC 2092925'
loop_
_audit_author_name
_audit_author_address
'Hyeonglim Seo'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_audit_creation_date             2021-05-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H16 N20 O12 Re4'
_chemical_formula_sum            'C36 H16 N20 O12 Re4'
_chemical_formula_weight         1665.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.9283(7)
_cell_length_b                   18.5408(7)
_cell_length_c                   30.9067(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11419.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    8.519
_exptl_absorpt_correction_T_max  0.2565
_exptl_absorpt_correction_T_min  0.1889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.7365.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58915
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.307
_diffrn_reflns_theta_max         23.307
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5800
_reflns_number_total             8226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.730
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     672
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+780.6629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) = Uanis(C7A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3C(H3C), C6C(H6C), C6B(H6B), C4C(H4C), C4(H4), C5C(H5C), C3A(H3A), C6A(H6A),
 C5A(H5A), C5(H5), C3(H3), C6(H6), C5B(H5B), C4B(H4B), C4A(H4A), C3B(H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re2 Re 0.44467(4) 0.40283(5) 0.73944(4) 0.0530(3) Uani 1 1 d . . . . .
Re4 Re 0.81936(5) 0.27795(6) 0.60256(4) 0.0541(3) Uani 1 1 d . . . . .
Re1 Re 0.68212(5) 0.18702(6) 0.77777(4) 0.0644(4) Uani 1 1 d . . . . .
Re3 Re 0.51666(6) 0.32254(7) 0.54568(5) 0.0725(4) Uani 1 1 d . . . . .
N3 N 0.5395(8) 0.3489(10) 0.7594(7) 0.049(4) Uani 1 1 d . . . . .
O6 O 0.3681(7) 0.2591(8) 0.7439(6) 0.062(5) Uani 1 1 d . . . . .
N1C N 0.7766(8) 0.2692(9) 0.6663(7) 0.045(4) Uani 1 1 d . . . . .
O4 O 0.3122(8) 0.4730(7) 0.7158(6) 0.060(4) Uani 1 1 d . U . . .
N3C N 0.7287(8) 0.2469(9) 0.7265(7) 0.048(4) Uani 1 1 d . . . . .
N5B N 0.5049(9) 0.2214(11) 0.5775(7) 0.055(4) Uani 1 1 d . . . . .
N4C N 0.7257(8) 0.3202(10) 0.7216(7) 0.047(4) Uani 1 1 d . . . . .
N1 N 0.6104(9) 0.2733(11) 0.7735(7) 0.059(5) Uani 1 1 d . . . . .
N2C N 0.7616(9) 0.2164(10) 0.6921(7) 0.053(4) Uani 1 1 d . . . . .
O3 O 0.6263(9) 0.0870(9) 0.7090(7) 0.076(6) Uani 1 1 d . . . . .
N5A N 0.5089(9) 0.4971(11) 0.7267(8) 0.059(4) Uani 1 1 d . . . . .
N1B N 0.6129(9) 0.2871(10) 0.5659(7) 0.055(4) Uani 1 1 d . . . . .
N4 N 0.5817(8) 0.3866(11) 0.7873(7) 0.056(5) Uani 1 1 d . . . . .
N2A N 0.4754(9) 0.3413(10) 0.6419(8) 0.055(5) Uani 1 1 d . . . . .
N2B N 0.6769(10) 0.3127(12) 0.5653(7) 0.063(5) Uani 1 1 d . . . . .
C1C C 0.7552(10) 0.3317(11) 0.6845(8) 0.044(4) Uani 1 1 d . . . . .
N1A N 0.4812(9) 0.3881(10) 0.6741(7) 0.055(4) Uani 1 1 d . . . . .
N5C N 0.7919(9) 0.3896(10) 0.6205(7) 0.052(4) Uani 1 1 d . . . . .
N4A N 0.5453(11) 0.4290(10) 0.6209(8) 0.066(5) Uani 1 1 d . . . . .
N3A N 0.5135(10) 0.3661(10) 0.6108(8) 0.059(4) Uani 1 1 d . . . . .
C2C C 0.7634(10) 0.3977(11) 0.6604(9) 0.047(5) Uani 1 1 d . . . . .
N4B N 0.6757(10) 0.2088(11) 0.6015(7) 0.062(5) Uani 1 1 d . . . . .
N5 N 0.7205(10) 0.2715(13) 0.8192(8) 0.069(5) Uani 1 1 d . . . . .
N3B N 0.7134(10) 0.2625(12) 0.5859(8) 0.063(5) Uani 1 1 d . . . . .
C2A C 0.5377(11) 0.5003(12) 0.6868(9) 0.055(5) Uani 1 1 d . . . . .
N2 N 0.5540(11) 0.2759(12) 0.7513(9) 0.078(7) Uani 1 1 d . . . . .
O2 O 0.8024(9) 0.0834(12) 0.7907(9) 0.109(9) Uani 1 1 d . . . . .
C3C C 0.7454(11) 0.4622(12) 0.6767(9) 0.055(5) Uani 1 1 d . . . . .
H3C H 0.727093 0.465907 0.704963 0.066 Uiso 1 1 calc R U . . .
C1 C 0.6261(10) 0.3306(14) 0.7957(9) 0.055(5) Uani 1 1 d . . . . .
C6C C 0.7998(12) 0.4475(11) 0.5972(9) 0.054(5) Uani 1 1 d . . . . .
H6C H 0.818234 0.441336 0.569065 0.065 Uiso 1 1 calc R U . . .
O10 O 0.9654(8) 0.2911(8) 0.6358(7) 0.074(6) Uani 1 1 d . . . . .
O8 O 0.3691(10) 0.3605(14) 0.5285(9) 0.114(9) Uani 1 1 d . . . . .
O11 O 0.8665(12) 0.3126(13) 0.5119(8) 0.107(8) Uani 1 1 d . . . . .
C2 C 0.6862(13) 0.3380(18) 0.8219(10) 0.075(7) Uani 1 1 d . . . . .
C6B C 0.4390(12) 0.1855(14) 0.5845(9) 0.063(6) Uani 1 1 d . . . . .
H6B H 0.400645 0.208267 0.572364 0.075 Uiso 1 1 calc R U . . .
C1B C 0.6158(12) 0.2269(15) 0.5887(10) 0.070(8) Uani 1 1 d . . . . .
C4C C 0.7544(12) 0.5230(12) 0.6513(9) 0.058(6) Uani 1 1 d . . . . .
H4C H 0.740583 0.568562 0.662209 0.069 Uiso 1 1 calc R U . . .
C7A C 0.3632(12) 0.4492(12) 0.7220(10) 0.060(4) Uani 1 1 d . . . . .
C9 C 0.6472(12) 0.1242(14) 0.7370(12) 0.071(6) Uani 1 1 d . . . . .
C2B C 0.5517(12) 0.1852(14) 0.5959(9) 0.061(6) Uani 1 1 d . . . . .
O9 O 0.5665(12) 0.4660(14) 0.5085(11) 0.137(11) Uani 1 1 d . . . . .
C4 C 0.7664(15) 0.396(2) 0.8671(12) 0.102(11) Uani 1 1 d . . . . .
H4 H 0.781929 0.437534 0.882072 0.122 Uiso 1 1 calc R U . . .
O1 O 0.6025(12) 0.1038(14) 0.8457(11) 0.142(11) Uani 1 1 d . . . . .
C5C C 0.7832(13) 0.5191(13) 0.6099(10) 0.065(7) Uani 1 1 d . . . . .
H5C H 0.790959 0.560092 0.592193 0.078 Uiso 1 1 calc R U . . .
C9A C 0.3975(10) 0.3164(12) 0.7419(9) 0.050(6) Uani 1 1 d . . . . .
C3A C 0.5787(14) 0.5611(14) 0.6768(12) 0.081(8) Uani 1 1 d . . . . .
H3A H 0.601409 0.562991 0.649827 0.097 Uiso 1 1 calc R U . . .
C8 C 0.7560(14) 0.1229(17) 0.7855(11) 0.080(7) Uani 1 1 d . . . . .
C7C C 0.9099(12) 0.2878(12) 0.6218(10) 0.062(6) Uani 1 1 d . . . . .
C8C C 0.8470(15) 0.2973(16) 0.5460(11) 0.078(7) Uani 1 1 d . . . . .
C6A C 0.5151(11) 0.5515(13) 0.7541(9) 0.056(5) Uani 1 1 d . U . . .
H6A H 0.491914 0.549436 0.780907 0.068 Uiso 1 1 calc R U . . .
O7 O 0.5229(13) 0.2595(19) 0.4560(9) 0.147(12) Uani 1 1 d . . . . .
C7B C 0.5184(16) 0.288(2) 0.4904(11) 0.095(9) Uani 1 1 d . . . . .
C5A C 0.5551(12) 0.6127(15) 0.7448(11) 0.078(7) Uani 1 1 d . . . . .
H5A H 0.560609 0.650368 0.765345 0.093 Uiso 1 1 calc R U . . .
C5 C 0.8013(16) 0.3320(19) 0.8655(10) 0.085(8) Uani 1 1 d . . . . .
H5 H 0.842673 0.329030 0.880631 0.102 Uiso 1 1 calc R U . . .
C1A C 0.5241(12) 0.4407(14) 0.6599(10) 0.063(6) Uani 1 1 d . . . . .
C8B C 0.5457(16) 0.412(2) 0.5219(12) 0.094(8) Uani 1 1 d . . . . .
C7 C 0.6336(13) 0.1393(19) 0.8220(12) 0.093(8) Uani 1 1 d . . . . .
C3 C 0.7065(14) 0.3939(19) 0.8445(10) 0.084(8) Uani 1 1 d . . . . .
H3 H 0.678328 0.435180 0.845482 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7787(13) 0.2691(18) 0.8422(9) 0.076(7) Uani 1 1 d . . . . .
H6 H 0.804536 0.226005 0.842835 0.092 Uiso 1 1 calc R U . . .
C5B C 0.4289(16) 0.1234(18) 0.6065(11) 0.090(10) Uani 1 1 d . . . . .
H5B H 0.384924 0.104680 0.610311 0.108 Uiso 1 1 calc R U . . .
C11 C 0.4245(15) 0.3462(19) 0.5330(12) 0.093(9) Uani 1 1 d . . . . .
C4B C 0.4854(14) 0.0869(17) 0.6239(11) 0.083(9) Uani 1 1 d . . . . .
H4B H 0.478462 0.043190 0.639312 0.100 Uiso 1 1 calc R U . . .
C4A C 0.5856(14) 0.6158(16) 0.7051(11) 0.084(8) Uani 1 1 d . . . . .
H4A H 0.611824 0.656652 0.697467 0.101 Uiso 1 1 calc R U . . .
C3B C 0.5469(16) 0.1113(18) 0.6193(13) 0.112(13) Uani 1 1 d . . . . .
H3B H 0.585182 0.085893 0.629469 0.135 Uiso 1 1 calc R U . . .
O12 O 0.8463(8) 0.1190(10) 0.5830(6) 0.069(5) Uani 1 1 d . . . . .
O5 O 0.4179(8) 0.4435(10) 0.8336(7) 0.067(5) Uani 1 1 d . . . . .
C9C C 0.8367(12) 0.1832(15) 0.5904(9) 0.059(6) Uani 1 1 d . . . . .
C8A C 0.4275(11) 0.4236(15) 0.7977(11) 0.066(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
Re2 N3 2.226(19) . ?
Re2 N5A 2.20(2) . ?
Re2 N1A 2.16(2) . ?
Re2 C7A 1.91(2) . ?
Re2 C9A 1.86(2) . ?
Re2 C8A 1.87(3) . ?
Re4 N1C 2.15(2) . ?
Re4 N5C 2.212(18) . ?
Re4 N3B 2.192(19) . ?
Re4 C7C 1.91(3) . ?
Re4 C8C 1.87(3) . ?
Re4 C9C 1.83(3) . ?
Re1 N3C 2.15(2) . ?
Re1 N1 2.15(2) . ?
Re1 N5 2.16(2) . ?
Re1 C9 1.85(3) . ?
Re1 C8 1.91(3) . ?
Re1 C7 1.89(3) . ?
Re3 N5B 2.13(2) . ?
Re3 N1B 2.121(19) . ?
Re3 N3A 2.17(2) . ?
Re3 C7B 1.83(3) . ?
Re3 C8B 1.90(4) . ?
Re3 C11 1.93(3) . ?
N3 N4 1.39(3) . ?
N3 N2 1.41(3) . ?
O6 C9A 1.21(2) . ?
N1C N2C 1.30(3) . ?
N1C C1C 1.36(3) . ?
O4 C7A 1.13(3) . ?
N3C N4C 1.37(2) . ?
N3C N2C 1.37(3) . ?
N5B C6B 1.49(3) . ?
N5B C2B 1.28(3) . ?
N4C C1C 1.31(3) . ?
N1 N2 1.32(3) . ?
N1 C1 1.30(3) . ?
O3 C9 1.18(3) . ?
N5A C2A 1.36(3) . ?
N5A C6A 1.32(3) . ?
N1B N2B 1.36(3) . ?
N1B C1B 1.32(3) . ?
N4 C1 1.39(3) . ?
N2A N1A 1.32(3) . ?
N2A N3A 1.31(3) . ?
N2B N3B 1.34(3) . ?
C1C C2C 1.44(3) . ?
N1A C1A 1.37(3) . ?
N5C C2C 1.37(3) . ?
N5C C6C 1.30(3) . ?
N4A N3A 1.36(3) . ?
N4A C1A 1.30(3) . ?
C2C C3C 1.35(3) . ?
N4B N3B 1.34(3) . ?
N4B C1B 1.30(3) . ?
N5 C2 1.41(4) . ?
N5 C6 1.36(3) . ?
C2A C3A 1.42(3) . ?
C2A C1A 1.41(4) . ?
O2 C8 1.19(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.38(3) . ?
C1 C2 1.45(3) . ?
C6C H6C 0.9500 . ?
C6C C5C 1.42(3) . ?
O10 C7C 1.19(3) . ?
O8 C11 1.14(3) . ?
O11 C8C 1.16(3) . ?
C2 C3 1.31(4) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.35(4) . ?
C1B C2B 1.51(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.41(4) . ?
C2B C3B 1.55(4) . ?
O9 C8B 1.17(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(4) . ?
C4 C3 1.38(4) . ?
O1 C7 1.17(3) . ?
C5C H5C 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.34(4) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.42(3) . ?
O7 C7B 1.19(4) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.37(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.44(4) . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.42(4) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.32(4) . ?
C4A H4A 0.9500 . ?
C3B H3B 0.9500 . ?
O12 C9C 1.23(3) . ?
O5 C8A 1.19(3) . ?

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
N5A Re2 N3 85.0(6) . . ?
N1A Re2 N3 85.2(7) . . ?
N1A Re2 N5A 74.8(8) . . ?
C7A Re2 N3 179.7(11) . . ?
C7A Re2 N5A 94.9(9) . . ?
C7A Re2 N1A 94.5(10) . . ?
C9A Re2 N3 91.8(7) . . ?
C9A Re2 N5A 170.1(9) . . ?
C9A Re2 N1A 95.7(10) . . ?
C9A Re2 C7A 88.3(9) . . ?
C9A Re2 C8A 92.6(11) . . ?
C8A Re2 N3 88.9(9) . . ?
C8A Re2 N5A 96.6(10) . . ?
C8A Re2 N1A 170.0(9) . . ?
C8A Re2 C7A 91.3(12) . . ?
N1C Re4 N5C 75.1(7) . . ?
N1C Re4 N3B 79.8(8) . . ?
N3B Re4 N5C 86.7(7) . . ?
C7C Re4 N1C 95.5(10) . . ?
C7C Re4 N5C 93.8(8) . . ?
C7C Re4 N3B 175.0(11) . . ?
C8C Re4 N1C 171.1(10) . . ?
C8C Re4 N5C 97.3(11) . . ?
C8C Re4 N3B 95.1(12) . . ?
C8C Re4 C7C 89.7(13) . . ?
C9C Re4 N1C 101.0(9) . . ?
C9C Re4 N5C 175.6(9) . . ?
C9C Re4 N3B 90.5(9) . . ?
C9C Re4 C7C 88.7(10) . . ?
C9C Re4 C8C 86.3(12) . . ?
N3C Re1 N1 81.8(7) . . ?
N3C Re1 N5 84.8(7) . . ?
N1 Re1 N5 74.5(8) . . ?
C9 Re1 N3C 89.2(10) . . ?
C9 Re1 N1 100.1(10) . . ?
C9 Re1 N5 172.4(11) . . ?
C9 Re1 C8 89.1(13) . . ?
C9 Re1 C7 90.3(15) . . ?
C8 Re1 N3C 94.6(9) . . ?
C8 Re1 N1 170.1(11) . . ?
C8 Re1 N5 96.0(11) . . ?
C7 Re1 N3C 174.6(10) . . ?
C7 Re1 N1 93.0(11) . . ?
C7 Re1 N5 95.3(13) . . ?
C7 Re1 C8 90.7(12) . . ?
N5B Re3 N3A 84.1(7) . . ?
N1B Re3 N5B 72.0(7) . . ?
N1B Re3 N3A 82.5(7) . . ?
C7B Re3 N5B 97.1(13) . . ?
C7B Re3 N1B 98.5(11) . . ?
C7B Re3 N3A 178.6(12) . . ?
C7B Re3 C8B 86.5(17) . . ?
C7B Re3 C11 84.7(14) . . ?
C8B Re3 N5B 168.0(11) . . ?
C8B Re3 N1B 96.2(11) . . ?
C8B Re3 N3A 92.5(13) . . ?
C8B Re3 C11 90.8(14) . . ?
C11 Re3 N5B 100.9(12) . . ?
C11 Re3 N1B 172.5(12) . . ?
C11 Re3 N3A 94.4(12) . . ?
N4 N3 Re2 117.3(14) . . ?
N4 N3 N2 118.0(19) . . ?
N2 N3 Re2 123.9(14) . . ?
N2C N1C Re4 135.3(14) . . ?
N2C N1C C1C 108(2) . . ?
C1C N1C Re4 116.1(16) . . ?
N4C N3C Re1 125.3(15) . . ?
N4C N3C N2C 110.1(19) . . ?
N2C N3C Re1 124.5(14) . . ?
C6B N5B Re3 123.9(16) . . ?
C2B N5B Re3 125.9(17) . . ?
C2B N5B C6B 110(2) . . ?
C1C N4C N3C 104.0(18) . . ?
N2 N1 Re1 128.9(17) . . ?
C1 N1 Re1 114.5(16) . . ?
C1 N1 N2 117(2) . . ?
N1C N2C N3C 106.0(17) . . ?
C2A N5A Re2 116.3(16) . . ?
C6A N5A Re2 123.1(18) . . ?
C6A N5A C2A 120(2) . . ?
N2B N1B Re3 137.4(17) . . ?
C1B N1B Re3 117.3(17) . . ?
C1B N1B N2B 105(2) . . ?
C1 N4 N3 97.2(18) . . ?
N3A N2A N1A 105.8(19) . . ?
N3B N2B N1B 105(2) . . ?
N1C C1C C2C 118(2) . . ?
N4C C1C N1C 111(2) . . ?
N4C C1C C2C 130(2) . . ?
N2A N1A Re2 139.0(16) . . ?
N2A N1A C1A 106(2) . . ?
C1A N1A Re2 114.7(18) . . ?
C2C N5C Re4 115.6(15) . . ?
C6C N5C Re4 127.1(18) . . ?
C6C N5C C2C 117(2) . . ?
C1A N4A N3A 102(2) . . ?
N2A N3A Re3 124.6(16) . . ?
N2A N3A N4A 114(2) . . ?
N4A N3A Re3 121.2(17) . . ?
N5C C2C C1C 114.8(19) . . ?
C3C C2C C1C 122(2) . . ?
C3C C2C N5C 123(2) . . ?
C1B N4B N3B 102(2) . . ?
C2 N5 Re1 119.8(17) . . ?
C6 N5 Re1 126(2) . . ?
C6 N5 C2 114(3) . . ?
N2B N3B Re4 122.9(16) . . ?
N4B N3B Re4 123.7(16) . . ?
N4B N3B N2B 112.5(19) . . ?
N5A C2A C3A 118(3) . . ?
N5A C2A C1A 115(2) . . ?
C1A C2A C3A 127(3) . . ?
N1 N2 N3 96.9(19) . . ?
C2C C3C H3C 120.7 . . ?
C2C C3C C4C 119(3) . . ?
C4C C3C H3C 120.7 . . ?
N1 C1 N4 111(2) . . ?
N1 C1 C2 125(2) . . ?
N4 C1 C2 124(2) . . ?
N5C C6C H6C 117.0 . . ?
N5C C6C C5C 126(3) . . ?
C5C C6C H6C 117.0 . . ?
N5 C2 C1 106(2) . . ?
C3 C2 N5 125(3) . . ?
C3 C2 C1 129(3) . . ?
N5B C6B H6B 117.1 . . ?
C5B C6B N5B 126(3) . . ?
C5B C6B H6B 117.1 . . ?
N1B C1B C2B 118(2) . . ?
N4B C1B N1B 115(2) . . ?
N4B C1B C2B 127(3) . . ?
C3C C4C H4C 119.1 . . ?
C3C C4C C5C 122(2) . . ?
C5C C4C H4C 119.1 . . ?
O4 C7A Re2 172(3) . . ?
O3 C9 Re1 176(3) . . ?
N5B C2B C1B 106(2) . . ?
N5B C2B C3B 129(2) . . ?
C1B C2B C3B 125(2) . . ?
C5 C4 H4 123.4 . . ?
C5 C4 C3 113(3) . . ?
C3 C4 H4 123.4 . . ?
C6C C5C H5C 123.4 . . ?
C4C C5C C6C 113(2) . . ?
C4C C5C H5C 123.4 . . ?
O6 C9A Re2 178.4(19) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 121(3) . . ?
C4A C3A H3A 119.5 . . ?
O2 C8 Re1 179(3) . . ?
O10 C7C Re4 176(3) . . ?
O11 C8C Re4 176(3) . . ?
N5A C6A H6A 118.8 . . ?
N5A C6A C5A 122(3) . . ?
C5A C6A H6A 118.8 . . ?
O7 C7B Re3 173(3) . . ?
C6A C5A H5A 121.2 . . ?
C4A C5A C6A 118(3) . . ?
C4A C5A H5A 121.2 . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124(3) . . ?
C6 C5 H5 118.0 . . ?
N1A C1A C2A 119(3) . . ?
N4A C1A N1A 112(2) . . ?
N4A C1A C2A 128(2) . . ?
O9 C8B Re3 177(3) . . ?
O1 C7 Re1 172(4) . . ?
C2 C3 C4 124(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
N5 C6 C5 120(3) . . ?
N5 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6B C5B H5B 120.7 . . ?
C6B C5B C4B 119(3) . . ?
C4B C5B H5B 120.7 . . ?
O8 C11 Re3 175(3) . . ?
C5B C4B H4B 118.8 . . ?
C3B C4B C5B 122(3) . . ?
C3B C4B H4B 118.8 . . ?
C3A C4A C5A 120(3) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C2B C3B H3B 122.9 . . ?
C4B C3B C2B 114(3) . . ?
C4B C3B H3B 122.9 . . ?
O12 C9C Re4 178(2) . . ?
O5 C8A Re2 174(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re2 N3 N4 C1 171.4(14) . . . . ?
Re2 N3 N2 N1 -173.8(15) . . . . ?
Re2 N5A C2A C3A 178.8(18) . . . . ?
Re2 N5A C2A C1A -2(3) . . . . ?
Re2 N5A C6A C5A -178.1(18) . . . . ?
Re2 N1A C1A N4A 179.2(17) . . . . ?
Re2 N1A C1A C2A -4(3) . . . . ?
Re4 N1C N2C N3C -173.5(13) . . . . ?
Re4 N1C C1C N4C 175.3(13) . . . . ?
Re4 N1C C1C C2C -1(2) . . . . ?
Re4 N5C C2C C1C 0(2) . . . . ?
Re4 N5C C2C C3C 178.1(17) . . . . ?
Re4 N5C C6C C5C -178.2(18) . . . . ?
Re1 N3C N4C C1C -174.2(13) . . . . ?
Re1 N3C N2C N1C 173.7(12) . . . . ?
Re1 N1 N2 N3 -172.9(15) . . . . ?
Re1 N1 C1 N4 173.0(15) . . . . ?
Re1 N1 C1 C2 -1(3) . . . . ?
Re1 N5 C2 C1 4(3) . . . . ?
Re1 N5 C2 C3 -177(3) . . . . ?
Re1 N5 C6 C5 174(2) . . . . ?
Re3 N5B C6B C5B -176(2) . . . . ?
Re3 N5B C2B C1B -2(3) . . . . ?
Re3 N5B C2B C3B -180(3) . . . . ?
Re3 N1B N2B N3B 176.9(18) . . . . ?
Re3 N1B C1B N4B -178(2) . . . . ?
Re3 N1B C1B C2B 4(3) . . . . ?
N3 N4 C1 N1 3(2) . . . . ?
N3 N4 C1 C2 176(2) . . . . ?
N1C C1C C2C N5C 1(3) . . . . ?
N1C C1C C2C C3C -178(2) . . . . ?
N3C N4C C1C N1C 0(2) . . . . ?
N3C N4C C1C C2C 175(2) . . . . ?
N5B C6B C5B C4B -2(5) . . . . ?
N5B C2B C3B C4B -7(5) . . . . ?
N4C N3C N2C N1C -2(2) . . . . ?
N4C C1C C2C N5C -174(2) . . . . ?
N4C C1C C2C C3C 7(4) . . . . ?
N1 C1 C2 N5 -2(4) . . . . ?
N1 C1 C2 C3 179(3) . . . . ?
N2C N1C C1C N4C -1(2) . . . . ?
N2C N1C C1C C2C -176.9(18) . . . . ?
N2C N3C N4C C1C 1(2) . . . . ?
N5A C2A C3A C4A -4(4) . . . . ?
N5A C2A C1A N1A 4(3) . . . . ?
N5A C2A C1A N4A -179(2) . . . . ?
N5A C6A C5A C4A 3(4) . . . . ?
N1B N2B N3B Re4 -172.6(15) . . . . ?
N1B N2B N3B N4B -3(3) . . . . ?
N1B C1B C2B N5B -2(4) . . . . ?
N1B C1B C2B C3B 176(3) . . . . ?
N4 N3 N2 N1 -4(3) . . . . ?
N4 C1 C2 N5 -175(2) . . . . ?
N4 C1 C2 C3 6(5) . . . . ?
N2A N1A C1A N4A 0(3) . . . . ?
N2A N1A C1A C2A 177(2) . . . . ?
N2B N1B C1B N4B -3(3) . . . . ?
N2B N1B C1B C2B 179(2) . . . . ?
C1C N1C N2C N3C 1(2) . . . . ?
C1C C2C C3C C4C -179(2) . . . . ?
N1A N2A N3A Re3 -171.6(13) . . . . ?
N1A N2A N3A N4A 0(2) . . . . ?
N5C C2C C3C C4C 2(3) . . . . ?
N5C C6C C5C C4C -2(4) . . . . ?
N3A N2A N1A Re2 -178.9(17) . . . . ?
N3A N2A N1A C1A 0(2) . . . . ?
N3A N4A C1A N1A 0(3) . . . . ?
N3A N4A C1A C2A -177(2) . . . . ?
C2C N5C C6C C5C 2(4) . . . . ?
C2C C3C C4C C5C -2(4) . . . . ?
N4B C1B C2B N5B -179(3) . . . . ?
N4B C1B C2B C3B -2(5) . . . . ?
N5 C2 C3 C4 3(5) . . . . ?
N3B N4B C1B N1B 1(3) . . . . ?
N3B N4B C1B C2B 178(3) . . . . ?
C2A N5A C6A C5A -4(4) . . . . ?
C2A C3A C4A C5A 2(5) . . . . ?
N2 N3 N4 C1 1(3) . . . . ?
N2 N1 C1 N4 -6(3) . . . . ?
N2 N1 C1 C2 -180(3) . . . . ?
C3C C4C C5C C6C 2(4) . . . . ?
C1 N1 N2 N3 6(3) . . . . ?
C1 C2 C3 C4 -177(3) . . . . ?
C6C N5C C2C C1C 179(2) . . . . ?
C6C N5C C2C C3C -2(3) . . . . ?
C2 N5 C6 C5 -2(4) . . . . ?
C6B N5B C2B C1B -178(2) . . . . ?
C6B N5B C2B C3B 5(4) . . . . ?
C6B C5B C4B C3B 0(6) . . . . ?
C1B N1B N2B N3B 4(3) . . . . ?
C1B N4B N3B Re4 170.7(19) . . . . ?
C1B N4B N3B N2B 2(3) . . . . ?
C1B C2B C3B C4B 177(3) . . . . ?
C2B N5B C6B C5B -1(4) . . . . ?
C4 C5 C6 N5 1(5) . . . . ?
C3A C2A C1A N1A -177(2) . . . . ?
C3A C2A C1A N4A -1(5) . . . . ?
C6A N5A C2A C3A 5(3) . . . . ?
C6A N5A C2A C1A -177(2) . . . . ?
C6A C5A C4A C3A -2(5) . . . . ?
C5 C4 C3 C2 -3(5) . . . . ?
C1A N4A N3A Re3 171.8(16) . . . . ?
C1A N4A N3A N2A 0(3) . . . . ?
C1A C2A C3A C4A 178(3) . . . . ?
C3 C4 C5 C6 1(5) . . . . ?
C6 N5 C2 C1 180(2) . . . . ?
C6 N5 C2 C3 -1(4) . . . . ?
C5B C4B C3B C2B 3(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.013 0.000 1372 406 ' '
2 0.709 -0.187 0.500 1373 407 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
