# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_225_0m
_database_code_depnum_ccdc_archive 'CCDC 2329169'
loop_
_audit_author_name
_audit_author_address
'GUO-JUN YUAN'
;Nanjing Xiaozhuang university
China
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Na O10 Re'
_chemical_formula_sum            'C12 H24 Na O10 Re'
_chemical_formula_weight         537.50
_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'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.679(7)
_cell_length_b                   11.127(3)
_cell_length_c                   12.959(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.868(3)
_cell_angle_gamma                90
_cell_volume                     3676.1(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.2917.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2672
_reflns_number_total             3251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O6A-C12A
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O6A) = Uanis(O6)
4. Others
 Fixed Sof: H11C(0.5) H11D(0.5) H11A(0.5) H11B(0.5) O6(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) O6A(0.5) C12A(0.5) H12C(0.5) H12D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11C,H11D),
 C11(H11A,H11B), C12(H12A,H12B), C12A(H12C,H12D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.63263(2) 0.23996(2) 0.66274(2) 0.03408(14) Uani 1 1 d . . . . .
Na1 Na 0.7500 0.2500 0.5000 0.0455(11) Uani 1 2 d S T P . .
Na2 Na 0.5000 0.3453(3) 0.7500 0.0421(9) Uani 1 2 d S T P . .
O1 O 0.6786(4) 0.2555(5) 0.3141(6) 0.082(3) Uani 1 1 d . . . . .
O2 O 0.70653(19) 0.0529(5) 0.4279(4) 0.0564(13) Uani 1 1 d . . . . .
O3 O 0.7571(2) 0.0572(5) 0.6276(4) 0.0686(16) Uani 1 1 d . . . . .
O4 O 0.5342(2) 0.1304(5) 0.8413(4) 0.0605(15) Uani 1 1 d . . . . .
O5 O 0.5535(2) 0.3503(7) 0.9463(5) 0.0730(19) Uani 1 1 d . . . . .
O7 O 0.57697(18) 0.3281(5) 0.6643(4) 0.0552(14) Uani 1 1 d . . . . .
O8 O 0.6665(3) 0.2371(4) 0.7857(5) 0.0573(16) Uani 1 1 d . . . . .
O9 O 0.6152(2) 0.0969(5) 0.6241(4) 0.0677(15) Uani 1 1 d . . . . .
O10 O 0.67203(19) 0.3023(5) 0.5789(4) 0.0527(13) Uani 1 1 d . . . . .
C1 C 0.6970(4) 0.3331(10) 0.2391(6) 0.078(3) Uani 1 1 d . . . . .
H1A H 0.7292 0.3016 0.2175 0.094 Uiso 1 1 calc R . . . .
H1B H 0.6711 0.3386 0.1783 0.094 Uiso 1 1 calc R . . . .
C2 C 0.6632(4) 0.1437(11) 0.2803(7) 0.083(3) Uani 1 1 d . . . . .
H2A H 0.6885 0.1120 0.2374 0.100 Uiso 1 1 calc R . . . .
H2B H 0.6296 0.1495 0.2374 0.100 Uiso 1 1 calc R . . . .
C3 C 0.6585(3) 0.0614(8) 0.3650(6) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.6317 0.0898 0.4059 0.073 Uiso 1 1 calc R . . . .
H3B H 0.6481 -0.0173 0.3376 0.073 Uiso 1 1 calc R . . . .
C4 C 0.7075(3) -0.0483(7) 0.4943(6) 0.057(2) Uani 1 1 d . . . . .
H4A H 0.7053 -0.1216 0.4534 0.069 Uiso 1 1 calc R . . . .
H4B H 0.6778 -0.0458 0.5338 0.069 Uiso 1 1 calc R . . . .
C5 C 0.7571(3) -0.0468(9) 0.5658(7) 0.069(2) Uani 1 1 d . . . . .
H5A H 0.7595 -0.1180 0.6094 0.083 Uiso 1 1 calc R . . . .
H5B H 0.7869 -0.0459 0.5264 0.083 Uiso 1 1 calc R . . . .
C6 C 0.7940(4) 0.0531(9) 0.7159(6) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.8268 0.0214 0.6970 0.090 Uiso 1 1 calc R . . . .
H6B H 0.7817 -0.0010 0.7664 0.090 Uiso 1 1 calc R . . . .
C7 C 0.5040(3) 0.0279(7) 0.8083(7) 0.075(3) Uani 1 1 d . . . . .
H7A H 0.4704 0.0308 0.8353 0.090 Uiso 1 1 calc R . . . .
H7B H 0.5221 -0.0446 0.8337 0.090 Uiso 1 1 calc R . . . .
C8 C 0.5416(5) 0.1386(11) 0.9519(8) 0.093(4) Uani 1 1 d . . . . .
H8A H 0.5569 0.0649 0.9818 0.112 Uiso 1 1 calc R . . . .
H8B H 0.5082 0.1516 0.9781 0.112 Uiso 1 1 calc R . . . .
C9 C 0.5777(5) 0.2427(10) 0.9800(9) 0.084(4) Uani 1 1 d . . . . .
H9A H 0.5870 0.2452 1.0548 0.101 Uiso 1 1 calc R . . . .
H9B H 0.6097 0.2324 0.9480 0.101 Uiso 1 1 calc R . . . .
C10 C 0.5899(4) 0.4476(12) 0.9586(8) 0.098(4) Uani 1 1 d . . . . .
H10A H 0.6038 0.4558 1.0312 0.117 Uiso 1 1 calc R . . . .
H10B H 0.6190 0.4318 0.9191 0.117 Uiso 1 1 calc R . . . .
C11 C 0.5641(4) 0.5558(12) 0.9228(9) 0.099(3) Uani 1 1 d . U . . .
H11C H 0.5396 0.5775 0.9712 0.119 Uiso 0.5 1 calc R . . A 2
H11D H 0.5902 0.6192 0.9250 0.119 Uiso 0.5 1 calc R . . A 2
H11A H 0.5324 0.5678 0.9555 0.119 Uiso 0.5 1 calc R . . B 1
H11B H 0.5870 0.6246 0.9378 0.119 Uiso 0.5 1 calc R . . B 1
O6 O 0.5524(9) 0.540(3) 0.818(3) 0.087(4) Uani 0.5 1 d . U . C 1
C12 C 0.5302(10) 0.641(3) 0.766(3) 0.111(8) Uani 0.5 1 d . U . C 1
H12A H 0.5468 0.6519 0.7028 0.133 Uiso 0.5 1 calc R . . C 1
H12B H 0.5391 0.7108 0.8093 0.133 Uiso 0.5 1 calc R . . C 1
O6A O 0.5377(9) 0.553(3) 0.826(3) 0.087(4) Uani 0.5 1 d D U . C 2
C12A C 0.5018(13) 0.650(2) 0.8021(17) 0.096(7) Uani 0.5 1 d D U . C 2
H12C H 0.4682 0.6341 0.8264 0.115 Uiso 0.5 1 calc R . . C 2
H12D H 0.5158 0.7251 0.8313 0.115 Uiso 0.5 1 calc R . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O7 1.735(4) . ?
Re1 O8 1.721(6) . ?
Re1 O9 1.712(5) . ?
Re1 O10 1.717(5) . ?
Na1 O1 2.848(9) 7_656 ?
Na1 O1 2.848(9) . ?
Na1 O2 2.584(5) . ?
Na1 O2 2.585(5) 7_656 ?
Na1 O3 2.702(6) 7_656 ?
Na1 O3 2.702(6) . ?
Na1 O10 2.425(5) 7_656 ?
Na1 O10 2.425(5) . ?
Na2 O4 2.764(6) 2_656 ?
Na2 O4 2.764(6) . ?
Na2 O5 2.744(6) . ?
Na2 O5 2.744(6) 2_656 ?
Na2 O7 2.388(4) . ?
Na2 O7 2.388(4) 2_656 ?
Na2 O6 2.64(3) 2_656 ?
Na2 O6 2.64(3) . ?
Na2 O6A 2.65(3) . ?
Na2 O6A 2.65(3) 2_656 ?
O1 C1 1.422(12) . ?
O1 C2 1.363(11) . ?
O2 C3 1.398(8) . ?
O2 C4 1.416(9) . ?
O3 C5 1.408(10) . ?
O3 C6 1.396(8) . ?
O4 C7 1.417(10) . ?
O4 C8 1.426(11) . ?
O5 C9 1.395(12) . ?
O5 C10 1.426(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C6 1.403(13) 7_656 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.446(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.483(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C1 1.403(13) 7_656 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.500(17) 2_656 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.502(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.425(14) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 O6 1.37(3) . ?
C11 O6A 1.35(3) . ?
O6 C12 1.40(3) . ?
C12 C12 1.56(5) 2_656 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O6A C12A 1.429(19) . ?
C12A C12A 1.34(4) 2_656 ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?

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
O8 Re1 O7 108.9(3) . . ?
O9 Re1 O7 110.0(3) . . ?
O9 Re1 O8 109.8(3) . . ?
O9 Re1 O10 110.1(3) . . ?
O10 Re1 O7 109.1(2) . . ?
O10 Re1 O8 108.8(3) . . ?
O1 Na1 O1 180.0 . 7_656 ?
O2 Na1 O1 60.39(16) 7_656 7_656 ?
O2 Na1 O1 60.39(16) . . ?
O2 Na1 O1 119.61(16) . 7_656 ?
O2 Na1 O1 119.61(16) 7_656 . ?
O2 Na1 O2 180.0 . 7_656 ?
O2 Na1 O3 117.23(16) 7_656 . ?
O2 Na1 O3 117.23(16) . 7_656 ?
O2 Na1 O3 62.77(16) . . ?
O2 Na1 O3 62.77(16) 7_656 7_656 ?
O3 Na1 O1 121.65(17) . . ?
O3 Na1 O1 58.35(17) . 7_656 ?
O3 Na1 O1 58.35(17) 7_656 . ?
O3 Na1 O1 121.65(17) 7_656 7_656 ?
O3 Na1 O3 180.0 . 7_656 ?
O10 Na1 O1 97.4(2) 7_656 . ?
O10 Na1 O1 82.6(2) 7_656 7_656 ?
O10 Na1 O1 82.6(2) . . ?
O10 Na1 O1 97.4(2) . 7_656 ?
O10 Na1 O2 90.77(18) . . ?
O10 Na1 O2 90.77(18) 7_656 7_656 ?
O10 Na1 O2 89.23(18) 7_656 . ?
O10 Na1 O2 89.23(18) . 7_656 ?
O10 Na1 O3 86.07(18) 7_656 7_656 ?
O10 Na1 O3 93.93(18) 7_656 . ?
O10 Na1 O3 86.07(18) . . ?
O10 Na1 O3 93.93(18) . 7_656 ?
O10 Na1 O10 180.0 . 7_656 ?
O4 Na2 O4 60.2(3) . 2_656 ?
O5 Na2 O4 61.5(2) 2_656 2_656 ?
O5 Na2 O4 120.8(2) 2_656 . ?
O5 Na2 O4 61.5(2) . . ?
O5 Na2 O4 120.8(2) . 2_656 ?
O5 Na2 O5 177.7(4) 2_656 . ?
O7 Na2 O4 88.30(19) . 2_656 ?
O7 Na2 O4 83.73(17) 2_656 2_656 ?
O7 Na2 O4 88.30(19) 2_656 . ?
O7 Na2 O4 83.73(17) . . ?
O7 Na2 O5 94.69(17) 2_656 2_656 ?
O7 Na2 O5 94.69(17) . . ?
O7 Na2 O5 85.50(17) 2_656 . ?
O7 Na2 O5 85.50(17) . 2_656 ?
O7 Na2 O7 170.8(3) . 2_656 ?
O7 Na2 O6 78.6(6) 2_656 2_656 ?
O7 Na2 O6 78.6(6) . . ?
O7 Na2 O6 109.2(6) . 2_656 ?
O7 Na2 O6 109.2(6) 2_656 . ?
O7 Na2 O6A 87.5(6) 2_656 2_656 ?
O7 Na2 O6A 100.6(6) . 2_656 ?
O7 Na2 O6A 87.5(6) . . ?
O7 Na2 O6A 100.6(6) 2_656 . ?
O6 Na2 O4 116.4(6) . . ?
O6 Na2 O4 116.4(6) 2_656 2_656 ?
O6 Na2 O4 166.9(6) . 2_656 ?
O6 Na2 O4 166.9(6) 2_656 . ?
O6 Na2 O5 59.8(7) 2_656 2_656 ?
O6 Na2 O5 118.0(7) 2_656 . ?
O6 Na2 O5 59.8(7) . . ?
O6 Na2 O5 118.0(7) . 2_656 ?
O6 Na2 O6 69.9(11) . 2_656 ?
O6A Na2 O4 120.8(6) 2_656 2_656 ?
O6A Na2 O4 175.5(7) 2_656 . ?
O6A Na2 O4 120.8(6) . . ?
O6A Na2 O4 175.5(7) . 2_656 ?
O6A Na2 O5 116.6(7) . 2_656 ?
O6A Na2 O5 116.6(7) 2_656 . ?
O6A Na2 O5 61.1(7) . . ?
O6A Na2 O5 61.1(7) 2_656 2_656 ?
O6A Na2 O6A 58.6(12) . 2_656 ?
C1 O1 Na1 111.0(6) . . ?
C2 O1 Na1 112.7(6) . . ?
C2 O1 C1 116.2(8) . . ?
C3 O2 Na1 117.8(5) . . ?
C3 O2 C4 111.0(6) . . ?
C4 O2 Na1 118.7(4) . . ?
C5 O3 Na1 108.0(5) . . ?
C6 O3 Na1 121.2(5) . . ?
C6 O3 C5 113.1(7) . . ?
C7 O4 Na2 115.6(4) . . ?
C7 O4 C8 110.9(8) . . ?
C8 O4 Na2 111.8(6) . . ?
C9 O5 Na2 115.3(6) . . ?
C9 O5 C10 110.8(8) . . ?
C10 O5 Na2 111.6(6) . . ?
Re1 O7 Na2 141.2(3) . . ?
Re1 O10 Na1 138.5(3) . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C6 C1 O1 108.3(8) 7_656 . ?
C6 C1 H1A 110.0 7_656 . ?
C6 C1 H1B 110.0 7_656 . ?
O1 C2 H2A 109.1 . . ?
O1 C2 H2B 109.1 . . ?
O1 C2 C3 112.4(8) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O2 C3 C2 109.7(7) . . ?
O2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
O2 C4 C5 108.8(7) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
O3 C5 C4 107.9(7) . . ?
O3 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O3 C6 C1 111.9(8) . 7_656 ?
O3 C6 H6A 109.2 . . ?
O3 C6 H6B 109.2 . . ?
C1 C6 H6A 109.2 7_656 . ?
C1 C6 H6B 109.2 7_656 . ?
H6A C6 H6B 107.9 . . ?
O4 C7 C7 107.9(6) . 2_656 ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C7 C7 H7A 110.1 2_656 . ?
C7 C7 H7B 110.1 2_656 . ?
H7A C7 H7B 108.4 . . ?
O4 C8 H8A 110.3 . . ?
O4 C8 H8B 110.3 . . ?
O4 C8 C9 107.3(9) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
O5 C9 C8 110.3(10) . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 H10A 109.8 . . ?
O5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 O5 109.4(8) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11C 108.2 . . ?
C10 C11 H11D 108.2 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11C C11 H11D 107.4 . . ?
H11A C11 H11B 108.9 . . ?
O6 C11 C10 104.7(15) . . ?
O6 C11 H11A 110.8 . . ?
O6 C11 H11B 110.8 . . ?
O6A C11 C10 116.2(15) . . ?
O6A C11 H11C 108.2 . . ?
O6A C11 H11D 108.2 . . ?
C11 O6 Na2 118.5(18) . . ?
C11 O6 C12 114(3) . . ?
C12 O6 Na2 109.8(19) . . ?
O6 C12 C12 117(2) . 2_656 ?
O6 C12 H12A 107.9 . . ?
O6 C12 H12B 107.9 . . ?
C12 C12 H12A 107.9 2_656 . ?
C12 C12 H12B 107.9 2_656 . ?
H12A C12 H12B 107.2 . . ?
C11 O6A Na2 119.2(18) . . ?
C11 O6A C12A 115(2) . . ?
C12A O6A Na2 112.4(19) . . ?
O6A C12A H12C 111.7 . . ?
O6A C12A H12D 111.7 . . ?
C12A C12A O6A 101(2) 2_656 . ?
C12A C12A H12C 111.7 2_656 . ?
C12A C12A H12D 111.7 2_656 . ?
H12C C12A H12D 109.4 . . ?

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

data_224_0m
_database_code_depnum_ccdc_archive 'CCDC 2329172'
loop_
_audit_author_name
_audit_author_address
'GUO-JUN YUAN'
;Nanjing Xiaozhuang university
China
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O4 Re, 0.25(H16 N4), 4(C5 H10 O2.5)'
_chemical_formula_sum            'C20 H44 N O14 Re'
_chemical_formula_weight         708.76
_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'
O O 0.0106 0.0060 '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'
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      tetragonal
_space_group_IT_number           84
_space_group_name_H-M_alt        'P 42/m'
_space_group_name_Hall           '-P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                   9.100(3)
_cell_length_b                   9.100(3)
_cell_length_c                   17.743(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1469.2(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.84
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3776
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.5064.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                724
_reflns_number_total             1347
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1347
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.017
_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)+(0.0980P)²+7.1859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H,H) groups
2. Restrained distances
 O1-C2
 1.45 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C3-O2
 1.45 with sigma of 0.02
 O2-C4
 1.45 with sigma of 0.02
 C4-O2
 1.45 with sigma of 0.02
 C4-C5
 1.5 with sigma of 0.02
 C5-O3
 1.45 with sigma of 0.02
 O1-C1
 1.45 with sigma of 0.02
 C3A-C2A
 1.5 with sigma of 0.02
 C2A-O1A
 1.45 with sigma of 0.02
 C2A-C1A
 2.45 with sigma of 0.02
 O1A-C1A
 1.45 with sigma of 0.02
 O1A_$1-C1A
 2.38 with sigma of 0.02
 O1A_$1-C2A_$1
 1.45 with sigma of 0.02
 C2A_$1-C3A_$1
 1.5 with sigma of 0.02
 C3A_$1-O2A_$1
 1.455 with sigma of 0.02
 C5A_$1-O3A
 1.45 with sigma of 0.02
 C5A-O3A
 1.45 with sigma of 0.02
 O2A-C3A
 1.45 with sigma of 0.02
 C4A-C5A
 1.5 with sigma of 0.02
 C5A_$1-C5A
 2.36 with sigma of 0.02
 O3-C4
 2.45 with sigma of 0.02
 C5-O2
 2.38 with sigma of 0.02
 C4-C3
 2.38 with sigma of 0.02
 N1-H1E
 0.82 with sigma of 0.02
 N1-H1C
 0.82 with sigma of 0.02
 N1-H1F
 0.82 with sigma of 0.02
 H1D-N1
 0.82 with sigma of 0.02
 H1E-H1C
 1.32 with sigma of 0.02
 H1E-H1F
 1.32 with sigma of 0.02
 H1E-H1D
 1.32 with sigma of 0.02
 H1C-H1F
 1.32 with sigma of 0.02
 H1C-H1D
 1.32 with sigma of 0.02
 H1F-H1D
 1.32 with sigma of 0.02
3. Rigid bond restraints
 O1, O2, O3, C1, C2, C3, C4, C5, O1A, O2A, O3A, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim O1A
\\sim O2A \\sim O3A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O4(0.25) O5(0.75) H1C(0.25) H1D(0.25) H1E(0.25) H1F(0.25) O1(0.5)
 O2(0.5) O3(0.25) C1(0.5) H1B(0.5) H1A(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) O1A(0.5)
 O2A(0.5) O3A(0.25) C1A(0.5) H1AA(0.5) H1AB(0.5) C2A(0.5) H2AB(0.5) H2AA(0.5)
 C3A(0.5) H3AB(0.5) H3AA(0.5) C4A(0.5) H4AB(0.5) H4AA(0.5) C5A(0.5) H5AA(0.5)
 H5AB(0.5)
6.a Riding coordinates:
 N1(H1C,H1D,H1E,H1F)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1A), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1A(H1AA,
 H1AB), C2A(H2AB,H2AA), C3A(H3AB,H3AA), C4A(H4AB,H4AA), C5A(H5AA,H5AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.0000 0.0000 0.2500 0.1354(10) Uani 1 4 d S T P . .
O4 O 1.0000 0.0000 0.349(3) 0.177(15) Uani 0.5 2 d S TU P . .
O5 O 0.813(3) 0.046(3) 0.2337(11) 0.211(9) Uani 0.75 1 d . U . . .
N1 N 0.5000 0.5000 0.5000 0.086(5) Uani 1 4 d DS TU P . .
H1C H 0.5081 0.5859 0.5000 0.103 Uiso 0.5 2 d DRS T P . .
H1D H 0.5704 0.4497 0.5000 0.103 Uiso 0.5 2 d DRS T P . .
H1E H 0.4214 0.4638 0.5000 0.103 Uiso 0.5 2 d DRS T P . .
H1F H 0.5000 0.5000 0.4450 0.103 Uiso 0.5 2 d DRS T P . .
O1 O 0.433(2) 0.190(2) 0.4232(12) 0.115(5) Uani 0.5 1 d D U . A 1
O2 O 0.655(2) 0.384(2) 0.3541(13) 0.116(5) Uani 0.5 1 d D U . A 1
O3 O 0.822(7) 0.382(6) 0.5000 0.119(7) Uani 0.5 2 d DS TU P A 1
C1 C 0.289(3) 0.180(4) 0.4577(18) 0.122(8) Uani 0.5 1 d D U . A 1
H1B H 0.2421 0.0905 0.4404 0.147 Uiso 0.5 1 calc R . . A 1
H1A H 0.2303 0.2620 0.4404 0.147 Uiso 0.5 1 calc R . . A 1
C2 C 0.455(3) 0.218(5) 0.3466(15) 0.118(6) Uani 0.5 1 d D U . A 1
H2A H 0.4104 0.3101 0.3307 0.142 Uiso 0.5 1 calc R . . A 1
H2B H 0.4215 0.1386 0.3147 0.142 Uiso 0.5 1 calc R . . A 1
C3 C 0.615(3) 0.227(3) 0.351(2) 0.128(6) Uani 0.5 1 d D U . A 1
H3A H 0.6591 0.1819 0.3065 0.154 Uiso 0.5 1 calc R . . A 1
H3B H 0.6510 0.1766 0.3951 0.154 Uiso 0.5 1 calc R . . A 1
C4 C 0.815(2) 0.390(3) 0.3637(10) 0.125(6) Uani 0.5 1 d D U . A 1
H4A H 0.8477 0.4901 0.3711 0.149 Uiso 0.5 1 calc R . . A 1
H4B H 0.8645 0.3495 0.3198 0.149 Uiso 0.5 1 calc R . . A 1
C5 C 0.848(3) 0.298(3) 0.4326(13) 0.124(7) Uani 0.5 1 d D U . A 1
H5A H 0.7853 0.2114 0.4327 0.149 Uiso 0.5 1 calc R . . A 1
H5B H 0.9492 0.2655 0.4313 0.149 Uiso 0.5 1 calc R . . A 1
O1A O 0.349(2) 0.264(2) 0.4257(11) 0.118(5) Uani 0.5 1 d D U . B 2
O2A O 0.630(3) 0.355(3) 0.3779(15) 0.136(6) Uani 0.5 1 d D U . B 2
O3A O 0.813(7) 0.405(6) 0.5000 0.129(8) Uani 0.5 2 d DS TU P B 2
C1A C 0.297(4) 0.133(3) 0.4635(11) 0.118(8) Uani 0.5 1 d D U . B 2
H1AA H 0.1971 0.1139 0.4467 0.142 Uiso 0.5 1 calc R . . B 2
H1AB H 0.3566 0.0507 0.4467 0.142 Uiso 0.5 1 calc R . . B 2
C2A C 0.410(3) 0.241(4) 0.3528(14) 0.125(6) Uani 0.5 1 d D U . B 2
H2AB H 0.3567 0.3083 0.3203 0.151 Uiso 0.5 1 calc R . . B 2
H2AA H 0.3785 0.1435 0.3386 0.151 Uiso 0.5 1 calc R . . B 2
C3A C 0.564(3) 0.251(3) 0.3265(17) 0.126(6) Uani 0.5 1 d D U . B 2
H3AB H 0.6129 0.1559 0.3298 0.151 Uiso 0.5 1 calc R . . B 2
H3AA H 0.5694 0.2855 0.2749 0.151 Uiso 0.5 1 calc R . . B 2
C4A C 0.773(4) 0.337(4) 0.3700(19) 0.139(6) Uani 0.5 1 d D U . B 2
H4AB H 0.8053 0.4114 0.3345 0.166 Uiso 0.5 1 calc R . . B 2
H4AA H 0.7862 0.2430 0.3453 0.166 Uiso 0.5 1 calc R . . B 2
C5A C 0.878(4) 0.341(5) 0.4337(6) 0.135(7) Uani 0.5 1 d D U . B 2
H5AA H 0.9091 0.2415 0.4452 0.161 Uiso 0.5 1 calc R . . B 2
H5AB H 0.9637 0.3970 0.4192 0.161 Uiso 0.5 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O4 1.76(5) 7_666 ?
Re1 O4 1.76(5) . ?
Re1 O5 1.77(3) . ?
Re1 O5 1.77(3) 8_646 ?
Re1 O5 1.77(3) 7_666 ?
Re1 O5 1.77(3) 2_755 ?
N1 H1C 0.7854 . ?
N1 H1D 0.7873 . ?
N1 H1E 0.7878 . ?
N1 H1F 0.9752 . ?
O1 C1 1.445(19) . ?
O1 C2 1.398(18) . ?
O2 C3 1.471(18) . ?
O2 C4 1.466(14) . ?
O3 C5 1.438(19) . ?
O3 C5 1.438(19) 6_556 ?
C1 C1 1.50(6) 6_556 ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.465(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O1A C1A 1.451(17) . ?
O1A C2A 1.423(14) . ?
O2A C3A 1.447(14) . ?
O2A C4A 1.32(4) . ?
O3A C5A 1.440(14) . ?
O3A C5A 1.440(14) 6_556 ?
C1A C1A 1.29(4) 6_556 ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A C3A 1.481(14) . ?
C3A H3AB 0.9700 . ?
C3A H3AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A C5A 1.480(19) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?

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
O4 Re1 O4 180.0 7_666 . ?
O4 Re1 O5 80.6(7) . 8_646 ?
O4 Re1 O5 80.6(7) 7_666 . ?
O4 Re1 O5 99.4(7) 7_666 7_666 ?
O4 Re1 O5 99.4(7) . 2_755 ?
O4 Re1 O5 80.6(7) . 7_666 ?
O4 Re1 O5 99.4(7) . . ?
O4 Re1 O5 99.4(7) 7_666 8_646 ?
O4 Re1 O5 80.6(7) 7_666 2_755 ?
O5 Re1 O5 161.2(14) 2_755 . ?
O5 Re1 O5 91.5(2) 7_666 2_755 ?
O5 Re1 O5 91.5(2) 8_646 . ?
O5 Re1 O5 161.2(14) 7_666 8_646 ?
O5 Re1 O5 91.5(2) 7_666 . ?
O5 Re1 O5 91.5(2) 8_646 2_755 ?
H1C N1 H1D 120.2 . . ?
H1C N1 H1E 120.1 . . ?
H1C N1 H1F 90.0 . . ?
H1D N1 H1E 119.8 . . ?
H1D N1 H1F 90.0 . . ?
H1E N1 H1F 90.0 . . ?
C2 O1 C1 124(2) . . ?
C4 O2 C3 106.5(15) . . ?
C5 O3 C5 113(3) 6_556 . ?
O1 C1 C1 115.1(17) . 6_556 ?
O1 C1 H1B 108.5 . . ?
O1 C1 H1A 108.5 . . ?
C1 C1 H1B 108.5 6_556 . ?
C1 C1 H1A 108.5 6_556 . ?
H1B C1 H1A 107.5 . . ?
O1 C2 H2A 112.5 . . ?
O1 C2 H2B 112.5 . . ?
O1 C2 C3 96(2) . . ?
H2A C2 H2B 110.0 . . ?
C3 C2 H2A 112.5 . . ?
C3 C2 H2B 112.5 . . ?
O2 C3 H3A 110.2 . . ?
O2 C3 H3B 110.2 . . ?
C2 C3 O2 108(2) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O2 C4 H4A 110.6 . . ?
O2 C4 H4B 110.6 . . ?
O2 C4 C5 105.6(14) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
O3 C5 C4 110.4(17) . . ?
O3 C5 H5A 109.6 . . ?
O3 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C2A O1A C1A 115.5(17) . . ?
C4A O2A C3A 105(2) . . ?
C5A O3A C5A 110(2) 6_556 . ?
O1A C1A H1AA 107.9 . . ?
O1A C1A H1AB 107.9 . . ?
C1A C1A O1A 117.6(13) 6_556 . ?
C1A C1A H1AA 107.9 6_556 . ?
C1A C1A H1AB 107.9 6_556 . ?
H1AA C1A H1AB 107.2 . . ?
O1A C2A H2AB 104.6 . . ?
O1A C2A H2AA 104.6 . . ?
O1A C2A C3A 131(3) . . ?
H2AB C2A H2AA 105.7 . . ?
C3A C2A H2AB 104.6 . . ?
C3A C2A H2AA 104.6 . . ?
O2A C3A C2A 103(3) . . ?
O2A C3A H3AB 111.1 . . ?
O2A C3A H3AA 111.1 . . ?
C2A C3A H3AB 111.1 . . ?
C2A C3A H3AA 111.1 . . ?
H3AB C3A H3AA 109.1 . . ?
O2A C4A H4AB 106.5 . . ?
O2A C4A H4AA 106.5 . . ?
O2A C4A C5A 124(3) . . ?
H4AB C4A H4AA 106.5 . . ?
C5A C4A H4AB 106.5 . . ?
C5A C4A H4AA 106.5 . . ?
O3A C5A C4A 112(3) . . ?
O3A C5A H5AA 109.3 . . ?
O3A C5A H5AB 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 107.9 . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2330538'
loop_
_audit_author_name
_audit_author_address
'GUO-JUN YUAN'
;Nanjing Xiaozhuang university
China
;
_audit_update_record             
;
2024-02-02 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H96 K4 O40 Re4)'
_chemical_formula_sum            'C24 H48 K2 O20 Re2'
_chemical_formula_weight         1107.22
_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'
K K 0.2009 0.2494 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3113(2)
_cell_length_b                   15.5506(4)
_cell_length_c                   14.6792(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1897.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    6.668
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.4915.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13918
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      108.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1661
_reflns_number_total             1721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.835
_refine_diff_density_min         -3.299
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.178
_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)+48.7244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O7-O8 \\sim O7-O9 \\sim O7-O10 \\sim O8-O9 \\sim O8-O10 \\sim O9-O10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim C1 \\sim C2 \\sim C3
\\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim
C12: within 3.5A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 3.5A
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5)
 O9(0.5) O10(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 C12(0.5) H12A(0.5) H12B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.31357(7) 0.36820(3) 0.250000 0.0146(2) Uani 1 2 d S T P . .
K1 K 0.5100(4) 0.6092(2) 0.250000 0.0218(7) Uani 1 2 d S T P . .
O1 O 0.8159(18) 0.5413(10) 0.2934(10) 0.0225(9) Uani 0.5 1 d . U P A -1
O2 O 0.7223(18) 0.5864(9) 0.1107(10) 0.0226(9) Uani 0.5 1 d . U P A -1
O3 O 0.4557(18) 0.6938(9) 0.0931(10) 0.0226(9) Uani 0.5 1 d . U P A -1
O4 O 0.2041(17) 0.6856(9) 0.2243(8) 0.0225(9) Uani 0.5 1 d . U P A -1
O5 O 0.2944(17) 0.6419(9) 0.4050(10) 0.0224(9) Uani 0.5 1 d . U P A -1
O6 O 0.5747(18) 0.5415(9) 0.4298(10) 0.0225(9) Uani 0.5 1 d . U P A -1
O7 O 0.4856(15) 0.4289(8) 0.2729(7) 0.023(4) Uani 0.5 1 d D . P A -1
O8 O 0.1980(16) 0.3584(11) 0.3464(10) 0.036(4) Uani 0.5 1 d D . P A -1
O9 O 0.2017(17) 0.4217(10) 0.1665(9) 0.035(4) Uani 0.5 1 d D . P A -1
O10 O 0.3677(18) 0.2676(8) 0.2095(10) 0.035(4) Uani 0.5 1 d D . P A -1
C1 C 0.879(3) 0.4998(14) 0.2153(14) 0.0226(10) Uani 0.5 1 d . U P A -1
H1A H 0.810965 0.450195 0.198023 0.027 Uiso 0.5 1 calc R U P A -1
H1B H 0.989606 0.478750 0.227360 0.027 Uiso 0.5 1 calc R U P A -1
C2 C 0.881(3) 0.5677(14) 0.1385(15) 0.0226(10) Uani 0.5 1 d . U P A -1
H2A H 0.933189 0.620857 0.160574 0.027 Uiso 0.5 1 calc R U P A -1
H2B H 0.942992 0.545701 0.086020 0.027 Uiso 0.5 1 calc R U P A -1
C3 C 0.722(3) 0.6575(14) 0.0481(15) 0.0226(10) Uani 0.5 1 d . U P A -1
H3A H 0.793205 0.645340 -0.004327 0.027 Uiso 0.5 1 calc R U P A -1
H3B H 0.760189 0.710399 0.078735 0.027 Uiso 0.5 1 calc R U P A -1
C4 C 0.546(3) 0.6690(14) 0.0156(15) 0.0226(10) Uani 0.5 1 d . U P A -1
H4A H 0.539173 0.713771 -0.032171 0.027 Uiso 0.5 1 calc R U P A -1
H4B H 0.503619 0.614345 -0.009672 0.027 Uiso 0.5 1 calc R U P A -1
C5 C 0.286(3) 0.7040(14) 0.0715(15) 0.0225(10) Uani 0.5 1 d . U P A -1
H5A H 0.235515 0.647365 0.059519 0.027 Uiso 0.5 1 calc R U P A -1
H5B H 0.272060 0.740581 0.016856 0.027 Uiso 0.5 1 calc R U P A -1
C6 C 0.209(3) 0.7457(14) 0.1528(15) 0.0225(10) Uani 0.5 1 d . U P A -1
H6A H 0.271902 0.796807 0.171419 0.027 Uiso 0.5 1 calc R U P A -1
H6B H 0.098405 0.764699 0.137434 0.027 Uiso 0.5 1 calc R U P A -1
C7 C 0.121(3) 0.7169(14) 0.3033(14) 0.0225(10) Uani 0.5 1 d . U P A -1
H7A H 0.007308 0.728621 0.288400 0.027 Uiso 0.5 1 calc R U P A -1
H7B H 0.171443 0.771015 0.324665 0.027 Uiso 0.5 1 calc R U P A -1
C8 C 0.132(3) 0.6499(13) 0.3759(15) 0.0225(10) Uani 0.5 1 d . U P A -1
H8A H 0.063037 0.666222 0.428101 0.027 Uiso 0.5 1 calc R U P A -1
H8B H 0.093347 0.594053 0.351899 0.027 Uiso 0.5 1 calc R U P A -1
C9 C 0.311(3) 0.5831(13) 0.4764(15) 0.0224(10) Uani 0.5 1 d . U P A -1
H9A H 0.273144 0.525595 0.456710 0.027 Uiso 0.5 1 calc R U P A -1
H9B H 0.244620 0.601532 0.529042 0.027 Uiso 0.5 1 calc R U P A -1
C10 C 0.485(3) 0.5791(14) 0.5032(16) 0.0224(10) Uani 0.5 1 d . U P A -1
H10A H 0.525595 0.637688 0.516004 0.027 Uiso 0.5 1 calc R U P A -1
H10B H 0.497484 0.543962 0.558956 0.027 Uiso 0.5 1 calc R U P A -1
C11 C 0.739(3) 0.5304(14) 0.4490(15) 0.0225(10) Uani 0.5 1 d . U P A -1
H11A H 0.753498 0.495288 0.504644 0.027 Uiso 0.5 1 calc R U P A -1
H11B H 0.791719 0.586856 0.458573 0.027 Uiso 0.5 1 calc R U P A -1
C12 C 0.813(3) 0.4847(14) 0.3666(14) 0.0225(10) Uani 0.5 1 d . U P A -1
H12A H 0.923176 0.465447 0.381123 0.027 Uiso 0.5 1 calc R U P A -1
H12B H 0.747501 0.433526 0.350854 0.027 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O7 1.746(12) . ?
Re1 O8 1.717(13) . ?
Re1 O9 1.749(13) . ?
Re1 O10 1.732(12) . ?
K1 O1 2.826(16) . ?
K1 O2 2.724(15) . ?
K1 O3 2.690(15) . ?
K1 O4 2.833(15) . ?
K1 O5 2.941(15) . ?
K1 O6 2.892(15) . ?
K1 O7 2.831(13) . ?
K1 C3 3.53(2) . ?
K1 C5 3.54(2) . ?
O1 C1 1.42(2) . ?
O1 C12 1.39(3) . ?
O2 C2 1.41(3) . ?
O2 C3 1.44(3) . ?
O3 C4 1.41(3) . ?
O3 C5 1.46(3) . ?
O4 C6 1.41(3) . ?
O4 C7 1.43(2) . ?
O5 C8 1.42(3) . ?
O5 C9 1.40(3) . ?
O6 C10 1.43(3) . ?
O6 C11 1.41(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.54(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.55(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.50(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.49(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.50(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.53(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Re1 O9 108.2(6) . . ?
O8 Re1 O7 110.3(6) . . ?
O8 Re1 O9 108.8(6) . . ?
O8 Re1 O10 110.4(7) . . ?
O10 Re1 O7 109.9(6) . . ?
O10 Re1 O9 109.1(6) . . ?
O1 K1 O4 174.1(4) . . ?
O1 K1 O5 116.0(4) . . ?
O1 K1 O6 59.4(4) . . ?
O1 K1 O7 70.6(4) . . ?
O1 K1 C3 79.6(5) . . ?
O1 K1 C5 142.9(5) . . ?
O2 K1 O1 62.5(4) . . ?
O2 K1 O4 122.4(4) . . ?
O2 K1 O5 176.4(4) . . ?
O2 K1 O6 121.1(4) . . ?
O2 K1 O7 90.4(4) . . ?
O2 K1 C3 22.2(5) . . ?
O2 K1 C5 80.8(5) . . ?
O3 K1 O1 121.8(5) . . ?
O3 K1 O2 61.9(4) . . ?
O3 K1 O4 62.0(4) . . ?
O3 K1 O5 118.4(4) . . ?
O3 K1 O6 172.1(4) . . ?
O3 K1 O7 125.0(4) . . ?
O3 K1 C3 42.3(5) . . ?
O3 K1 C5 22.2(5) . . ?
O4 K1 O5 58.9(4) . . ?
O4 K1 O6 116.2(4) . . ?
O4 K1 C3 104.3(4) . . ?
O4 K1 C5 41.7(4) . . ?
O5 K1 C3 156.5(5) . . ?
O5 K1 C5 100.3(4) . . ?
O6 K1 O5 58.0(4) . . ?
O6 K1 C3 138.7(5) . . ?
O6 K1 C5 157.7(5) . . ?
O7 K1 O4 111.6(4) . . ?
O7 K1 O5 92.1(4) . . ?
O7 K1 O6 62.9(4) . . ?
O7 K1 C3 110.3(4) . . ?
O7 K1 C5 117.6(4) . . ?
C3 K1 C5 63.4(5) . . ?
C1 O1 K1 108.8(12) . . ?
C12 O1 K1 113.1(12) . . ?
C12 O1 C1 110.2(14) . . ?
C2 O2 K1 114.5(12) . . ?
C2 O2 C3 110.3(16) . . ?
C3 O2 K1 112.2(12) . . ?
C4 O3 K1 117.8(12) . . ?
C4 O3 C5 111.5(16) . . ?
C5 O3 K1 113.7(11) . . ?
C6 O4 K1 110.7(11) . . ?
C6 O4 C7 113.1(15) . . ?
C7 O4 K1 117.7(11) . . ?
C8 O5 K1 111.2(12) . . ?
C9 O5 K1 114.1(12) . . ?
C9 O5 C8 112.0(16) . . ?
C10 O6 K1 116.1(12) . . ?
C11 O6 K1 114.1(12) . . ?
C11 O6 C10 113.9(16) . . ?
Re1 O7 K1 124.8(7) . . ?
O1 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 C2 106.3(16) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
O2 C2 C1 110.3(18) . . ?
O2 C2 H2A 109.6 . . ?
O2 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
K1 C3 H3A 155.7 . . ?
K1 C3 H3B 87.5 . . ?
O2 C3 K1 45.6(9) . . ?
O2 C3 H3A 110.4 . . ?
O2 C3 H3B 110.4 . . ?
O2 C3 C4 106.7(17) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 K1 79.1(11) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
O3 C4 C3 106.4(17) . . ?
O3 C4 H4A 110.5 . . ?
O3 C4 H4B 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.6 . . ?
K1 C5 H5A 89.0 . . ?
K1 C5 H5B 154.1 . . ?
O3 C5 K1 44.1(9) . . ?
O3 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
O3 C5 C6 106.7(17) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 K1 79.4(12) . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
O4 C6 C5 108.6(17) . . ?
O4 C6 H6A 110.0 . . ?
O4 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
O4 C7 C8 108.2(16) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
O5 C8 C7 109.3(18) . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O5 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
O5 C9 C10 108.4(17) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O6 C10 C9 108.8(18) . . ?
O6 C10 H10A 109.9 . . ?
O6 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O6 C11 H11A 110.4 . . ?
O6 C11 H11B 110.4 . . ?
O6 C11 C12 106.6(17) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
O1 C12 C11 109.0(17) . . ?
O1 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?

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
K1 O1 C1 C2 56.3(18) . . . . ?
K1 O1 C12 C11 -56.4(18) . . . . ?
K1 O2 C2 C1 44.7(19) . . . . ?
K1 O2 C3 C4 -55.3(17) . . . . ?
K1 O3 C4 C3 -44.1(19) . . . . ?
K1 O3 C5 C6 54.2(18) . . . . ?
K1 O4 C6 C5 50.0(18) . . . . ?
K1 O4 C7 C8 -46(2) . . . . ?
K1 O5 C8 C7 -54.2(18) . . . . ?
K1 O5 C9 C10 53.0(18) . . . . ?
K1 O6 C10 C9 47.5(19) . . . . ?
K1 O6 C11 C12 -47.1(18) . . . . ?
K1 C3 C4 O3 28.5(13) . . . . ?
K1 C5 C6 O4 -35.7(13) . . . . ?
O1 C1 C2 O2 -70(2) . . . . ?
O2 C3 C4 O3 65(2) . . . . ?
O3 C5 C6 O4 -71(2) . . . . ?
O4 C7 C8 O5 67(2) . . . . ?
O5 C9 C10 O6 -67(2) . . . . ?
O6 C11 C12 O1 70(2) . . . . ?
O8 Re1 O7 K1 -92.0(8) . . . . ?
O9 Re1 O7 K1 26.9(8) . . . . ?
O10 Re1 O7 K1 146.0(7) . . . . ?
C1 O1 C12 C11 -178.3(17) . . . . ?
C2 O2 C3 K1 -128.9(17) . . . . ?
C2 O2 C3 C4 175.8(16) . . . . ?
C3 O2 C2 C1 172.4(16) . . . . ?
C4 O3 C5 K1 136.2(18) . . . . ?
C4 O3 C5 C6 -169.6(16) . . . . ?
C5 O3 C4 C3 -178.2(16) . . . . ?
C6 O4 C7 C8 -176.9(17) . . . . ?
C7 O4 C6 C5 -175.4(16) . . . . ?
C8 O5 C9 C10 -179.7(17) . . . . ?
C9 O5 C8 C7 176.9(17) . . . . ?
C10 O6 C11 C12 176.4(16) . . . . ?
C11 O6 C10 C9 -177.0(17) . . . . ?
C12 O1 C1 C2 -179.2(16) . . . . ?

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

data_213
_database_code_depnum_ccdc_archive 'CCDC 2329173'
loop_
_audit_author_name
_audit_author_address
'GUO-JUN YUAN'
;Nanjing Xiaozhuang university
China
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 K2 O20 Re2'
_chemical_formula_sum            'C24 H48 K2 O20 Re2'
_chemical_formula_weight         1107.22
_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'
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'
K K 0.2009 0.2494 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   8.382(5)
_cell_length_b                   15.736(8)
_cell_length_c                   14.815(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1954.2(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    6.474
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3487
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.4677.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9458
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1632
_reflns_number_total             1785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.197
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.271
_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)+33.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C11-C12
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
3. Rigid bond restraints
 Re1, O9, Re1, O9A, Re1, O7, Re1, O8, Re1, O8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Re1, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C12) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O8A)=1-FVAR(1)
 Sof(O9A)=0.5*(1-FVAR(2))
 Sof(O9)=0.5*FVAR(2)
 Sof(O8)=FVAR(1)
 Fixed Sof: O3(0.5) O1(0.5) O2(0.5) O6(0.5) C6(0.5) H6A(0.5) H6B(0.5) O5(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 O7(0.5) C4(0.5) H4A(0.5) H4B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 O4(0.5)
6.a Riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C8(H8A,H8B), C5(H5A,H5B), C4(H4A,H4B), C7(H7A,H7B),
 C1(H1A,H1B), C10(H10A,H10B), C2(H2A,H2B), C12(H12A,H12B), C9(H9A,H9B),
 C11(H11A,H11B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.69540(8) 0.87126(4) 0.7500 0.0420(2) Uani 1 2 d S TU P . .
K1 K 0.5090(4) 0.6165(2) 0.7500 0.0486(9) Uani 1 2 d S TU P . .
O3 O 0.2943(19) 0.6470(10) 0.5990(11) 0.043(3) Uani 0.5 1 d . U . A -1
O1 O 0.811(2) 0.5452(12) 0.7059(13) 0.062(5) Uani 0.5 1 d . U . A -1
O2 O 0.570(2) 0.5456(10) 0.5697(12) 0.053(4) Uani 0.5 1 d . U . A -1
O6 O 0.721(2) 0.5875(12) 0.8854(14) 0.064(5) Uani 0.5 1 d . U . A -1
O8 O 0.808(3) 0.914(3) 0.8356(18) 0.083(10) Uani 0.50(5) 1 d . U . B 1
C6 C 0.128(4) 0.7213(18) 0.702(2) 0.060(7) Uani 0.5 1 d . U . A -1
H6A H 0.0310 0.7518 0.6874 0.072 Uiso 0.5 1 d R . . A -1
H6B H 0.2198 0.7565 0.6874 0.072 Uiso 0.5 1 d R . . A -1
O5 O 0.460(2) 0.6914(10) 0.9085(11) 0.052(4) Uani 0.5 1 d . U . A -1
C3 C 0.475(3) 0.5800(16) 0.5011(18) 0.050(6) Uani 0.5 1 d . U . A -1
H3A H 0.5121 0.6372 0.4884 0.060 Uiso 0.5 1 d R . . A -1
H3B H 0.4859 0.5453 0.4473 0.060 Uiso 0.5 1 d R . . A -1
C8 C 0.288(3) 0.6993(17) 0.9276(18) 0.051(6) Uani 0.5 1 d . U . A -1
H8A H 0.2719 0.7297 0.9837 0.061 Uiso 0.5 1 d R . . A -1
H8B H 0.2414 0.6431 0.9320 0.061 Uiso 0.5 1 d R . . A -1
C5 C 0.134(3) 0.6545(19) 0.626(2) 0.064(7) Uani 0.5 1 d . U . A -1
H5A H 0.0703 0.6722 0.5744 0.076 Uiso 0.5 1 d R . . A -1
H5B H 0.0928 0.6014 0.6493 0.076 Uiso 0.5 1 d R . . A -1
O7 O 0.617(3) 0.7785(14) 0.7086(16) 0.095(6) Uani 0.5 1 d . U . A .
O9 O 0.507(6) 0.931(3) 0.7500 0.094(10) Uani 0.50(5) 2 d S TU P B 1
C4 C 0.312(3) 0.5843(15) 0.5273(17) 0.049(6) Uani 0.5 1 d . U . A -1
H4A H 0.2774 0.5293 0.5495 0.059 Uiso 0.5 1 d R . . A -1
H4B H 0.2467 0.6003 0.4758 0.059 Uiso 0.5 1 d R . . A -1
C7 C 0.207(4) 0.746(2) 0.850(2) 0.067(7) Uani 0.5 1 d . U . A -1
H7A H 0.2699 0.7947 0.8329 0.081 Uiso 0.5 1 d R . . A -1
H7B H 0.0997 0.7636 0.8657 0.081 Uiso 0.5 1 d R . . A -1
C1 C 0.806(3) 0.4910(18) 0.6292(18) 0.064(7) Uani 0.5 1 d D U . A -1
H1A H 0.7485 0.4392 0.6430 0.077 Uiso 0.5 1 d R . . A -1
H1B H 0.9143 0.4758 0.6124 0.077 Uiso 0.5 1 d R . . A -1
C10 C 0.722(4) 0.654(2) 0.950(2) 0.076(9) Uani 0.5 1 d . U . A -1
H10A H 0.7487 0.7071 0.9197 0.091 Uiso 0.5 1 d R . . A -1
H10B H 0.8001 0.6429 0.9967 0.091 Uiso 0.5 1 d R . . A -1
C2 C 0.726(3) 0.5340(19) 0.5497(18) 0.068(8) Uani 0.5 1 d D U . A -1
H2A H 0.7366 0.5005 0.4950 0.081 Uiso 0.5 1 d R . . A -1
H2B H 0.7756 0.5892 0.5406 0.081 Uiso 0.5 1 d R . . A -1
C12 C 0.874(4) 0.501(2) 0.7803(19) 0.084(11) Uani 0.5 1 d D U . A -1
H12A H 0.9651 0.4652 0.7939 0.101 Uiso 0.5 1 d R . . A -1
H12B H 0.7763 0.4698 0.7939 0.101 Uiso 0.5 1 d R . . A -1
C9 C 0.547(4) 0.6629(19) 0.985(2) 0.070(8) Uani 0.5 1 d . U . A -1
H9A H 0.5075 0.6073 1.0028 0.084 Uiso 0.5 1 d R . . A -1
H9B H 0.5390 0.7015 1.0361 0.084 Uiso 0.5 1 d R . . A -1
C11 C 0.879(4) 0.5635(19) 0.857(2) 0.071(8) Uani 0.5 1 d D U . A -1
H11A H 0.9392 0.5393 0.9061 0.085 Uiso 0.5 1 d R . . A -1
H11B H 0.9322 0.6141 0.8347 0.085 Uiso 0.5 1 d R . . A -1
O4 O 0.206(2) 0.6871(10) 0.7780(10) 0.053(5) Uani 0.5 1 d . U . A -1
O8A O 0.821(3) 0.856(3) 0.8431(17) 0.080(9) Uani 0.50(5) 1 d . U . B 2
O9A O 0.568(6) 0.952(3) 0.7500 0.093(10) Uani 0.50(5) 2 d S TU P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O8 1.72(2) 6_557 ?
Re1 O8 1.72(2) . ?
Re1 O7 1.71(2) 6_557 ?
Re1 O7 1.71(2) . ?
Re1 O9 1.84(4) . ?
Re1 O8A 1.75(2) 6_557 ?
Re1 O8A 1.75(2) . ?
Re1 O9A 1.66(4) . ?
K1 O3 2.910(16) . ?
K1 O1 2.85(2) . ?
K1 O2 2.940(17) . ?
K1 O6 2.719(19) . ?
K1 O5 2.660(17) . ?
K1 C8 3.47(3) . ?
K1 O7 2.77(2) . ?
K1 O7 2.77(2) 6_557 ?
K1 O9 2.92(5) 3_646 ?
K1 C10 3.51(3) . ?
K1 O4 2.803(18) . ?
K1 O9A 2.66(4) 3_646 ?
O3 C5 1.40(3) . ?
O3 C4 1.46(3) . ?
O1 C1 1.42(3) . ?
O1 C12 1.41(3) . ?
O2 C3 1.40(3) . ?
O2 C2 1.35(3) . ?
O6 C10 1.42(4) . ?
O6 C11 1.44(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.54(4) . ?
C6 O4 1.41(3) . ?
O5 C8 1.47(3) . ?
O5 C9 1.42(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9698 . ?
C3 C4 1.43(3) . ?
C8 H8A 0.9698 . ?
C8 H8B 0.9698 . ?
C8 C7 1.53(4) . ?
C5 H5A 0.9699 . ?
C5 H5B 0.9703 . ?
O7 O7 1.23(5) 6_557 ?
O9 K1 2.92(5) 3_656 ?
C4 H4A 0.9699 . ?
C4 H4B 0.9699 . ?
C7 H7A 0.9699 . ?
C7 H7B 0.9700 . ?
C7 O4 1.40(3) . ?
C1 H1A 0.9701 . ?
C1 H1B 0.9699 . ?
C1 C2 1.514(19) . ?
C10 H10A 0.9701 . ?
C10 H10B 0.9699 . ?
C10 C9 1.57(4) . ?
C2 H2A 0.9703 . ?
C2 H2B 0.9700 . ?
C12 H12A 0.9701 . ?
C12 H12B 0.9702 . ?
C12 C11 1.501(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9701 . ?
C11 H11A 0.9702 . ?
C11 H11B 0.9699 . ?
O9A K1 2.66(4) 3_656 ?

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
O8 Re1 O8 95(2) 6_557 . ?
O8 Re1 O9 105.7(14) . . ?
O8 Re1 O9 105.7(14) 6_557 . ?
O7 Re1 O8 106.3(16) . 6_557 ?
O7 Re1 O8 144.0(17) 6_557 6_557 ?
O7 Re1 O8 144.0(17) . . ?
O7 Re1 O8 106.3(16) 6_557 . ?
O7 Re1 O7 42.0(16) 6_557 . ?
O7 Re1 O9 96.1(18) 6_557 . ?
O7 Re1 O9 96.1(18) . . ?
O7 Re1 O8A 113.5(16) . . ?
O7 Re1 O8A 80.4(15) 6_557 . ?
O7 Re1 O8A 113.5(16) 6_557 6_557 ?
O7 Re1 O8A 80.4(15) . 6_557 ?
O8A Re1 O8A 104.1(18) 6_557 . ?
O9A Re1 O7 113.9(19) . 6_557 ?
O9A Re1 O7 113.9(19) . . ?
O9A Re1 O8A 119.3(12) . . ?
O9A Re1 O8A 119.3(12) . 6_557 ?
O3 K1 O2 58.2(5) . . ?
O3 K1 C8 101.0(5) . . ?
O3 K1 O9 97.9(7) . 3_646 ?
O3 K1 C10 159.3(6) . . ?
O1 K1 O3 116.0(5) . . ?
O1 K1 O2 59.1(5) . . ?
O1 K1 C8 142.8(6) . . ?
O1 K1 O9 69.3(10) . 3_646 ?
O1 K1 C10 78.9(7) . . ?
O2 K1 C8 157.6(6) . . ?
O2 K1 C10 137.9(7) . . ?
O6 K1 O3 177.3(6) . . ?
O6 K1 O1 61.4(6) . . ?
O6 K1 O2 119.5(6) . . ?
O6 K1 C8 81.5(6) . . ?
O6 K1 O7 96.0(7) . . ?
O6 K1 O7 77.2(6) . 6_557 ?
O6 K1 O9 82.1(7) . 3_646 ?
O6 K1 C10 22.0(7) . . ?
O6 K1 O4 123.4(5) . . ?
O5 K1 O3 120.6(5) . . ?
O5 K1 O1 121.0(6) . . ?
O5 K1 O2 175.9(5) . . ?
O5 K1 O6 61.6(6) . . ?
O5 K1 C8 23.2(6) . . ?
O5 K1 O7 56.5(6) . 6_557 ?
O5 K1 O7 80.7(6) . . ?
O5 K1 O9 115.8(4) . 3_646 ?
O5 K1 C10 42.2(7) . . ?
O5 K1 O4 63.4(5) . . ?
C8 K1 C10 64.4(7) . . ?
O7 K1 O3 83.1(6) . . ?
O7 K1 O3 102.7(6) 6_557 . ?
O7 K1 O1 91.2(6) . . ?
O7 K1 O1 97.1(7) 6_557 . ?
O7 K1 O2 95.2(6) . . ?
O7 K1 O2 119.5(6) 6_557 . ?
O7 K1 C8 70.2(7) 6_557 . ?
O7 K1 C8 89.8(7) . . ?
O7 K1 O7 25.6(10) 6_557 . ?
O7 K1 O9 158.9(9) 6_557 3_646 ?
O7 K1 O9 158.9(9) . 3_646 ?
O7 K1 C10 59.4(7) 6_557 . ?
O7 K1 C10 82.3(7) . . ?
O7 K1 O4 84.2(6) 6_557 . ?
O7 K1 O4 87.9(6) . . ?
O9 K1 O2 68.2(4) 3_646 . ?
O9 K1 C8 110.6(7) 3_646 . ?
O9 K1 C10 101.1(7) 3_646 . ?
O4 K1 O3 59.2(5) . . ?
O4 K1 O1 175.2(5) . . ?
O4 K1 O2 116.3(5) . . ?
O4 K1 C8 41.9(5) . . ?
O4 K1 O9 110.8(10) . 3_646 ?
O4 K1 C10 105.6(6) . . ?
O9A K1 O7 166.1(6) 3_646 . ?
O9A K1 O7 166.1(7) 3_646 6_557 ?
C5 O3 K1 112.9(15) . . ?
C5 O3 C4 110.9(19) . . ?
C4 O3 K1 112.8(13) . . ?
C1 O1 K1 113.1(16) . . ?
C12 O1 K1 110.3(17) . . ?
C12 O1 C1 109.9(18) . . ?
C3 O2 K1 114.4(14) . . ?
C2 O2 K1 114.8(15) . . ?
C2 O2 C3 116(2) . . ?
C10 O6 K1 112.1(17) . . ?
C10 O6 C11 113(2) . . ?
C11 O6 K1 115.2(16) . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6A 101.8 . . ?
C5 C6 H6B 101.8 . . ?
O4 C6 H6A 138.8 . . ?
O4 C6 H6B 91.6 . . ?
O4 C6 C5 108(2) . . ?
C8 O5 K1 111.1(14) . . ?
C9 O5 K1 119.1(15) . . ?
C9 O5 C8 112(2) . . ?
O2 C3 H3A 108.5 . . ?
O2 C3 H3B 109.1 . . ?
O2 C3 C4 112(2) . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 109.8 . . ?
K1 C8 H8A 155.8 . . ?
K1 C8 H8B 85.7 . . ?
O5 C8 K1 45.7(10) . . ?
O5 C8 H8A 110.3 . . ?
O5 C8 H8B 109.4 . . ?
O5 C8 C7 110(2) . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 K1 81.0(15) . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 107.6 . . ?
O3 C5 C6 107(2) . . ?
O3 C5 H5A 109.4 . . ?
O3 C5 H5B 111.7 . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 109.5 . . ?
Re1 O7 K1 145.9(12) . . ?
O7 O7 Re1 69.0(8) 6_557 . ?
O7 O7 K1 77.2(5) 6_557 . ?
Re1 O9 K1 123(2) . 3_656 ?
O3 C4 H4A 109.1 . . ?
O3 C4 H4B 110.1 . . ?
C3 C4 O3 109(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 109.5 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 111.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 C8 105(2) . . ?
O4 C7 H7A 109.4 . . ?
O4 C7 H7B 112.1 . . ?
O1 C1 H1A 110.6 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C2 112(2) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.8 . . ?
K1 C10 H10A 82.7 . . ?
K1 C10 H10B 156.2 . . ?
O6 C10 K1 45.9(13) . . ?
O6 C10 H10A 109.0 . . ?
O6 C10 H10B 110.3 . . ?
O6 C10 C9 106(2) . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 K1 79.6(17) . . ?
C9 C10 H10A 107.2 . . ?
C9 C10 H10B 114.2 . . ?
O2 C2 C1 108(2) . . ?
O2 C2 H2A 109.9 . . ?
O2 C2 H2B 108.6 . . ?
C1 C2 H2A 111.6 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 109.5 . . ?
O1 C12 H12A 137.9 . . ?
O1 C12 H12B 95.8 . . ?
O1 C12 C11 106(3) . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12A 101.6 . . ?
C11 C12 H12B 101.4 . . ?
O5 C9 C10 104(2) . . ?
O5 C9 H9A 108.8 . . ?
O5 C9 H9B 112.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 112.2 . . ?
H9A C9 H9B 109.5 . . ?
O6 C11 C12 112(3) . . ?
O6 C11 H11A 111.0 . . ?
O6 C11 H11B 107.9 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 107.7 . . ?
H11A C11 H11B 109.5 . . ?
C6 O4 K1 116.8(13) . . ?
C7 O4 K1 111.6(16) . . ?
C7 O4 C6 110.9(19) . . ?
Re1 O9A K1 154(3) . 3_656 ?

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

data_224
_database_code_depnum_ccdc_archive 'CCDC 2330136'
loop_
_audit_author_name
_audit_author_address
'GUO-JUN YUAN'
;Nanjing Xiaozhuang university
China
;
_audit_update_record             
;
2024-02-02 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O4 Re, 2(C10 H20 O5), 2(H4 N0.5)'
_chemical_formula_sum            'C20 H48 N O14 Re'
_chemical_formula_weight         712.79
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7695(3)
_cell_length_b                   8.9474(3)
_cell_length_c                   17.6798(5)
_cell_angle_alpha                83.4460(10)
_cell_angle_beta                 88.6520(10)
_cell_angle_gamma                87.6340(10)
_cell_volume                     1376.74(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    4.479
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0865 before and 0.0676 after correction.
 
For component 2:
 wR2(int) was 0.0899 before and 0.0677 after correction.
 The Ratio of minimum to maximum transmission is 0.72.

Final HKLF 4 output contains 26879 reflections, Rint = 0.0730
 (20455 with I > 3sig(I), Rint = 0.0671)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      108.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4800
_reflns_number_total             5626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+13.8552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H,H) groups
2. Restrained distances
 O6-C11A = O6-C11 = O7-C12A = O7-C12
 1.425 with sigma of 0.02
 C12-C11 = C11A-C12A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11 \\sim C11A \\sim C12 \\sim C12A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
5.a Riding coordinates:
 N1(H1C,H1D,H1E), N1(H1F), N2(H2C,H2D,H2E), N2(H2F)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C11A(H11C,H11D), C12(H12A,H12B), C12A(H12C,H12D), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.57321(3) 0.53721(3) 0.76245(2) 0.02392(10) Uani 1 1 d . . . . .
O11 O 0.4848(7) 0.4509(8) 0.6956(4) 0.0532(17) Uani 1 1 d . . . . .
O12 O 0.5853(7) 0.7257(6) 0.7330(3) 0.0383(13) Uani 1 1 d . . . . .
O13 O 0.7551(6) 0.4594(6) 0.7771(3) 0.0331(12) Uani 1 1 d . . . . .
O14 O 0.4708(7) 0.5170(7) 0.8461(3) 0.0476(16) Uani 1 1 d . . . . .
O1 O 0.7467(5) 0.1325(6) 1.0844(3) 0.0275(11) Uani 1 1 d . . . . .
O2 O 0.6947(5) 0.0813(5) 0.9297(3) 0.0247(10) Uani 1 1 d . . . . .
O3 O 0.9119(5) -0.1129(5) 0.8639(3) 0.0229(10) Uani 1 1 d . . . . .
O4 O 0.8968(5) -0.3191(6) 1.0005(3) 0.0246(11) Uani 1 1 d . . . . .
O5 O 0.8470(5) -0.1736(6) 1.1373(3) 0.0275(11) Uani 1 1 d . . . . .
C1 C 0.6150(8) 0.1896(9) 1.0415(4) 0.0294(16) Uani 1 1 d . . . . .
H1A H 0.573180 0.283099 1.060497 0.035 Uiso 1 1 calc R U . . .
H1B H 0.534643 0.114469 1.046553 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6657(8) 0.2212(8) 0.9596(4) 0.0265(15) Uani 1 1 d . . . . .
H2A H 0.585126 0.280836 0.930035 0.032 Uiso 1 1 calc R U . . .
H2B H 0.759454 0.279718 0.955940 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7393(9) 0.0993(9) 0.8513(4) 0.0284(16) Uani 1 1 d . . . . .
H3A H 0.830062 0.161915 0.843628 0.034 Uiso 1 1 calc R U . . .
H3B H 0.655434 0.149956 0.820319 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7755(8) -0.0540(9) 0.8275(4) 0.0305(17) Uani 1 1 d . . . . .
H4A H 0.690462 -0.121199 0.842444 0.037 Uiso 1 1 calc R U . . .
H4B H 0.789716 -0.047012 0.771494 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9332(8) -0.2733(8) 0.8657(4) 0.0255(15) Uani 1 1 d . . . . .
H5A H 1.043159 -0.300985 0.871185 0.031 Uiso 1 1 calc R U . . .
H5B H 0.900427 -0.304007 0.816735 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8452(8) -0.3580(8) 0.9298(4) 0.0273(16) Uani 1 1 d . . . . .
H6A H 0.734764 -0.332023 0.924716 0.033 Uiso 1 1 calc R U . . .
H6B H 0.860726 -0.467744 0.927777 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8008(8) -0.3807(8) 1.0616(4) 0.0238(15) Uani 1 1 d . . . . .
H7A H 0.804852 -0.491948 1.064451 0.029 Uiso 1 1 calc R U . . .
H7B H 0.693805 -0.344363 1.052726 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8546(9) -0.3327(9) 1.1349(4) 0.0301(17) Uani 1 1 d . . . . .
H8A H 0.791841 -0.380628 1.177504 0.036 Uiso 1 1 calc R U . . .
H8B H 0.961546 -0.370081 1.142851 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6985(8) -0.1134(9) 1.1537(4) 0.0294(16) Uani 1 1 d . . . . .
H9A H 0.659761 -0.162564 1.203050 0.035 Uiso 1 1 calc R U . . .
H9B H 0.627120 -0.131517 1.113500 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7101(9) 0.0533(9) 1.1572(4) 0.0309(17) Uani 1 1 d . . . . .
H10A H 0.611731 0.094477 1.176132 0.037 Uiso 1 1 calc R U . . .
H10B H 0.789762 0.069949 1.193774 0.037 Uiso 1 1 calc R U . . .
O6 O 0.9161(7) 0.1199(8) 0.6424(3) 0.0481(16) Uani 1 1 d D . . . .
O7 O 1.1730(7) 0.2418(7) 0.5624(3) 0.0386(13) Uani 1 1 d D . . . .
O8 O 1.0356(6) 0.3268(6) 0.4211(3) 0.0269(11) Uani 1 1 d . . . . .
O9 O 0.8028(6) 0.1405(6) 0.3834(3) 0.0346(12) Uani 1 1 d . . . . .
O10 O 0.6763(6) 0.0801(7) 0.5396(3) 0.0389(14) Uani 1 1 d . . . . .
C11 C 1.0491(13) 0.1598(13) 0.6807(6) 0.0359(18) Uani 0.688(12) 1 d D U P A 1
H11A H 1.122662 0.072552 0.687206 0.043 Uiso 0.688(12) 1 calc R U P A 1
H11B H 1.019340 0.187222 0.731889 0.043 Uiso 0.688(12) 1 calc R U P A 1
C11A C 0.987(2) 0.263(2) 0.6552(14) 0.0359(18) Uani 0.312(12) 1 d D U P A 2
H11C H 0.966123 0.289027 0.707471 0.043 Uiso 0.312(12) 1 calc R U P A 2
H11D H 0.951026 0.347856 0.618093 0.043 Uiso 0.312(12) 1 calc R U P A 2
C12 C 1.1226(15) 0.2904(14) 0.6350(6) 0.0359(18) Uani 0.688(12) 1 d D U P A 1
H12A H 1.048420 0.376835 0.626691 0.043 Uiso 0.688(12) 1 calc R U P A 1
H12B H 1.210720 0.321978 0.662493 0.043 Uiso 0.688(12) 1 calc R U P A 1
C12A C 1.155(3) 0.226(4) 0.6429(10) 0.0359(18) Uani 0.312(12) 1 d D U P A 2
H12C H 1.218705 0.296270 0.665939 0.043 Uiso 0.312(12) 1 calc R U P A 2
H12D H 1.181434 0.121590 0.664945 0.043 Uiso 0.312(12) 1 calc R U P A 2
C13 C 1.2111(9) 0.3713(9) 0.5136(4) 0.0311(17) Uani 1 1 d . . . . .
H13A H 1.317836 0.396656 0.521868 0.037 Uiso 1 1 calc R U . . .
H13B H 1.143276 0.457751 0.524493 0.037 Uiso 1 1 calc R U . . .
C14 C 1.1929(8) 0.3400(8) 0.4332(4) 0.0294(16) Uani 1 1 d . . . . .
H14A H 1.233724 0.423089 0.397713 0.035 Uiso 1 1 calc R U . . .
H14B H 1.249688 0.245467 0.424285 0.035 Uiso 1 1 calc R U . . .
C15 C 1.0025(9) 0.3032(9) 0.3443(4) 0.0320(17) Uani 1 1 d . . . . .
H15A H 1.060114 0.212950 0.329918 0.038 Uiso 1 1 calc R U . . .
H15B H 1.032019 0.391254 0.308689 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8348(9) 0.2822(9) 0.3408(4) 0.0337(18) Uani 1 1 d . . . . .
H16A H 0.777312 0.364894 0.362814 0.040 Uiso 1 1 calc R U . . .
H16B H 0.804127 0.282508 0.287209 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6442(9) 0.1239(11) 0.4057(5) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.619381 0.016561 0.407685 0.054 Uiso 1 1 calc R U . . .
H17B H 0.579270 0.181886 0.366720 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6079(10) 0.1771(11) 0.4815(6) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.645246 0.279841 0.482212 0.056 Uiso 1 1 calc R U . . .
H18B H 0.495901 0.181386 0.490082 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6588(10) 0.1253(11) 0.6164(5) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.562305 0.185855 0.619818 0.054 Uiso 1 1 calc R U . . .
H19B H 0.651803 0.034220 0.653519 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7841(12) 0.2123(11) 0.6361(5) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.799183 0.297924 0.596366 0.059 Uiso 1 1 calc R U . . .
H20B H 0.761086 0.252966 0.685070 0.059 Uiso 1 1 calc R U . . .
N1 N 1.000000 0.000000 1.000000 0.0203(16) Uani 1 2 d S . P . .
H1C H 1.053630 0.084630 0.987870 0.024 Uiso 1 1 d R U . . .
H1D H 0.915160 0.022410 1.027790 0.024 Uiso 1 1 d R U . . .
H1E H 1.059350 -0.070880 1.027790 0.024 Uiso 1 1 d R U . . .
H1F H 0.971240 -0.036950 0.955590 0.024 Uiso 1 1 d R U . . .
N2 N 1.000000 0.000000 0.500000 0.0214(17) Uani 1 2 d S . P . .
H2C H 1.077930 0.063390 0.503370 0.026 Uiso 1 1 d R U . . .
H2D H 1.039040 -0.095790 0.500050 0.026 Uiso 1 1 d R U . . .
H2E H 0.949240 0.027830 0.456100 0.026 Uiso 1 1 d R U . . .
H2F H 0.933670 0.005330 0.541410 0.026 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O11 1.702(6) . ?
Re1 O12 1.714(5) . ?
Re1 O13 1.727(5) . ?
Re1 O14 1.708(6) . ?
O1 C1 1.441(8) . ?
O1 C10 1.433(9) . ?
O2 C2 1.424(8) . ?
O2 C3 1.425(8) . ?
O3 C4 1.424(8) . ?
O3 C5 1.437(8) . ?
O4 C6 1.425(8) . ?
O4 C7 1.427(8) . ?
O5 C8 1.428(9) . ?
O5 C9 1.425(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.503(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.500(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O6 C11 1.441(11) . ?
O6 C11A 1.492(16) . ?
O6 C20 1.393(11) . ?
O7 C12 1.455(11) . ?
O7 C12A 1.419(16) . ?
O7 C13 1.410(10) . ?
O8 C14 1.413(9) . ?
O8 C15 1.435(8) . ?
O9 C16 1.433(9) . ?
O9 C17 1.446(10) . ?
O10 C18 1.397(11) . ?
O10 C19 1.462(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(13) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.507(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.493(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.494(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.496(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.444(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N1 H1C 0.9100 . ?
N1 H1C 0.9100 2_757 ?
N1 H1D 0.9100 . ?
N1 H1D 0.9100 2_757 ?
N1 H1E 0.9100 . ?
N1 H1E 0.9100 2_757 ?
N1 H1F 0.9300 2_757 ?
N1 H1F 0.9300 . ?
N2 H2C 0.9132 . ?
N2 H2C 0.9132 2_756 ?
N2 H2D 0.9096 2_756 ?
N2 H2D 0.9096 . ?
N2 H2E 0.9086 . ?
N2 H2E 0.9086 2_756 ?
N2 H2F 0.9286 2_756 ?
N2 H2F 0.9286 . ?

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
O11 Re1 O12 110.1(3) . . ?
O11 Re1 O13 110.1(3) . . ?
O11 Re1 O14 109.8(3) . . ?
O12 Re1 O13 108.9(3) . . ?
O14 Re1 O12 108.4(3) . . ?
O14 Re1 O13 109.5(3) . . ?
C10 O1 C1 113.8(5) . . ?
C2 O2 C3 112.8(5) . . ?
C4 O3 C5 113.7(5) . . ?
C6 O4 C7 110.3(5) . . ?
C9 O5 C8 114.2(6) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C2 107.4(6) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
O2 C2 C1 108.5(6) . . ?
O2 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O2 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
O2 C3 C4 108.0(6) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
O3 C4 C3 108.5(6) . . ?
O3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 H5A 109.0 . . ?
O3 C5 H5B 109.0 . . ?
O3 C5 C6 112.8(6) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
O4 C6 C5 109.2(6) . . ?
O4 C6 H6A 109.8 . . ?
O4 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
O4 C7 C8 108.9(6) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
O5 C8 C7 114.0(6) . . ?
O5 C8 H8A 108.8 . . ?
O5 C8 H8B 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
O5 C9 C10 108.0(6) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
O1 C10 C9 112.2(6) . . ?
O1 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C20 O6 C11 122.2(8) . . ?
C20 O6 C11A 82.6(10) . . ?
C13 O7 C12 107.6(7) . . ?
C13 O7 C12A 128.3(14) . . ?
C14 O8 C15 113.3(5) . . ?
C16 O9 C17 114.3(6) . . ?
C18 O10 C19 115.9(7) . . ?
O6 C11 H11A 109.7 . . ?
O6 C11 H11B 109.7 . . ?
O6 C11 C12 109.8(9) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O6 C11A H11C 111.4 . . ?
O6 C11A H11D 111.4 . . ?
O6 C11A C12A 102.1(17) . . ?
H11C C11A H11D 109.2 . . ?
C12A C11A H11C 111.4 . . ?
C12A C11A H11D 111.4 . . ?
O7 C12 C11 107.7(9) . . ?
O7 C12 H12A 110.2 . . ?
O7 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O7 C12A C11A 103.7(17) . . ?
O7 C12A H12C 111.0 . . ?
O7 C12A H12D 111.0 . . ?
C11A C12A H12C 111.0 . . ?
C11A C12A H12D 111.0 . . ?
H12C C12A H12D 109.0 . . ?
O7 C13 H13A 110.0 . . ?
O7 C13 H13B 110.0 . . ?
O7 C13 C14 108.5(6) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
O8 C14 C13 107.9(6) . . ?
O8 C14 H14A 110.1 . . ?
O8 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O8 C15 H15A 110.2 . . ?
O8 C15 H15B 110.2 . . ?
O8 C15 C16 107.5(6) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
O9 C16 C15 107.7(6) . . ?
O9 C16 H16A 110.2 . . ?
O9 C16 H16B 110.2 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O9 C17 H17A 109.1 . . ?
O9 C17 H17B 109.1 . . ?
O9 C17 C18 112.5(7) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
O10 C18 C17 110.5(7) . . ?
O10 C18 H18A 109.6 . . ?
O10 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O10 C19 H19A 109.1 . . ?
O10 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 O10 112.4(7) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
O6 C20 C19 109.1(8) . . ?
O6 C20 H20A 109.9 . . ?
O6 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
H1C N1 H1C 180.0 . 2_757 ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1D 70.5 . 2_757 ?
H1C N1 H1D 109.5 2_757 2_757 ?
H1C N1 H1E 70.5 . 2_757 ?
H1C N1 H1E 109.5 2_757 2_757 ?
H1C N1 H1E 109.5 . . ?
H1C N1 H1F 109.5 2_757 2_757 ?
H1C N1 H1F 70.5 . 2_757 ?
H1C N1 H1F 109.5 . . ?
H1D N1 H1C 70.5 . 2_757 ?
H1D N1 H1D 180.0 . 2_757 ?
H1D N1 H1E 109.5 2_757 2_757 ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1E 70.5 . 2_757 ?
H1D N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 2_757 2_757 ?
H1D N1 H1F 70.5 . 2_757 ?
H1E N1 H1C 70.5 . 2_757 ?
H1E N1 H1D 70.5 . 2_757 ?
H1E N1 H1E 180.0 . 2_757 ?
H1E N1 H1F 70.5 . 2_757 ?
H1E N1 H1F 109.5 2_757 2_757 ?
H1E N1 H1F 109.5 . . ?
H1F N1 H1C 70.5 . 2_757 ?
H1F N1 H1D 70.5 . 2_757 ?
H1F N1 H1E 70.5 . 2_757 ?
H1F N1 H1F 180.0 . 2_757 ?
H2C N2 H2C 180.0 . 2_756 ?
H2C N2 H2D 109.2 . . ?
H2C N2 H2D 109.2 2_756 2_756 ?
H2C N2 H2D 70.8 . 2_756 ?
H2C N2 H2E 109.3 . . ?
H2C N2 H2E 109.3 2_756 2_756 ?
H2C N2 H2E 70.7 . 2_756 ?
H2C N2 H2F 109.3 2_756 2_756 ?
H2C N2 H2F 70.7 . 2_756 ?
H2C N2 H2F 109.3 . . ?
H2D N2 H2C 70.8 . 2_756 ?
H2D N2 H2D 180.0 . 2_756 ?
H2D N2 H2E 109.6 . . ?
H2D N2 H2E 109.6 2_756 2_756 ?
H2D N2 H2E 70.4 . 2_756 ?
H2D N2 H2F 109.6 . . ?
H2D N2 H2F 109.6 2_756 2_756 ?
H2D N2 H2F 70.4 . 2_756 ?
H2E N2 H2C 70.7 . 2_756 ?
H2E N2 H2D 70.4 . 2_756 ?
H2E N2 H2E 180.0 . 2_756 ?
H2E N2 H2F 109.7 2_756 2_756 ?
H2E N2 H2F 109.7 . . ?
H2E N2 H2F 70.3 . 2_756 ?
H2F N2 H2C 70.7 . 2_756 ?
H2F N2 H2D 70.4 . 2_756 ?
H2F N2 H2E 70.3 . 2_756 ?
H2F N2 H2F 180.0 . 2_756 ?

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
O1 C1 C2 O2 71.9(7) . . . . ?
O2 C3 C4 O3 -69.3(7) . . . . ?
O3 C5 C6 O4 -61.3(7) . . . . ?
O4 C7 C8 O5 61.9(8) . . . . ?
O5 C9 C10 O1 67.3(7) . . . . ?
C1 O1 C10 C9 92.1(7) . . . . ?
C2 O2 C3 C4 176.7(6) . . . . ?
C3 O2 C2 C1 178.2(6) . . . . ?
C4 O3 C5 C6 -82.0(7) . . . . ?
C5 O3 C4 C3 161.4(6) . . . . ?
C6 O4 C7 C8 -177.9(6) . . . . ?
C7 O4 C6 C5 171.7(5) . . . . ?
C8 O5 C9 C10 177.9(6) . . . . ?
C9 O5 C8 C7 79.7(7) . . . . ?
C10 O1 C1 C2 -161.2(6) . . . . ?
O6 C11 C12 O7 -63.0(12) . . . . ?
O6 C11A C12A O7 80(2) . . . . ?
O7 C13 C14 O8 68.3(7) . . . . ?
O8 C15 C16 O9 -69.2(7) . . . . ?
O9 C17 C18 O10 -69.6(9) . . . . ?
O10 C19 C20 O6 -67.6(10) . . . . ?
C11 O6 C20 C19 -162.8(8) . . . . ?
C11A O6 C20 C19 176.2(12) . . . . ?
C12 O7 C13 C14 -154.1(7) . . . . ?
C12A O7 C13 C14 -171.1(13) . . . . ?
C13 O7 C12 C11 167.4(8) . . . . ?
C13 O7 C12A C11A 91(2) . . . . ?
C14 O8 C15 C16 176.6(6) . . . . ?
C15 O8 C14 C13 177.3(6) . . . . ?
C16 O9 C17 C18 -90.1(8) . . . . ?
C17 O9 C16 C15 161.6(6) . . . . ?
C18 O10 C19 C20 -92.6(9) . . . . ?
C19 O10 C18 C17 175.8(7) . . . . ?
C20 O6 C11 C12 -69.6(12) . . . . ?
C20 O6 C11A C12A -163.8(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
