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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_4
_database_code_depnum_ccdc_archive 'CCDC 2054796'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H58 N8 Na4 O33 Re4 S8, 2(C2 H6 O)'
_chemical_formula_sum            'C60 H70 N8 Na4 O35 Re4 S8'
_chemical_formula_weight         2556.48
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.1076(4)
_cell_length_b                   18.6534(4)
_cell_length_c                   24.5013(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.749(2)
_cell_angle_gamma                90
_cell_volume                     8266.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.822
_cell_measurement_theta_min      3.404
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    14.061
_exptl_absorpt_correction_T_max  0.2414
_exptl_absorpt_correction_T_min  0.1119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1409 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.4635. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82272
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         2.967
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13399
_reflns_number_total             15442
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         2.349
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         15442
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+87.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8S-H8S
 0.85 with sigma of 0.01
 O5S-H5S
 0.85 with sigma of 0.01
 O6S-H6SB = O6S-H6SA
 0.84 with sigma of 0.02
 O9S-H9SB = O9S-H9SA
 0.84 with sigma of 0.02
 O1S-H1SC = O1S-H1SD
 0.84 with sigma of 0.02
 C4S-C3S = C2S_$1-C1S_$1 = C6S-C5S = C7S_$2-C8S_$2
 1.54 with sigma of 0.02
 O4S-H4SE = O4S-H4SD
 0.84 with sigma of 0.02
 O3S-H3SC = O3S-H3SD
 0.84 with sigma of 0.02
 H2SE-O2S
 0.84 with sigma of 0.02
 O2S-H2SD
 0.84 with sigma of 0.02
 O7S-H7SA = O7S-H7SB
 0.84 with sigma of 0.02
 H11S-H7SB
 2.3 with sigma of 0.1
 Na1-H3SD
 2.6 with sigma of 0.04
 C3S-H8S
 1.893409 with sigma of 0.02
 Na3-H8S
 2.929874 with sigma of 0.02
 C1S-H5S
 1.89622 with sigma of 0.02
 Na2-H5S
 2.883118 with sigma of 0.02
 H6SA-H6SB
 1.33 with sigma of 0.04
 H9SB-H9SA
 1.33 with sigma of 0.04
 H1SD-H1SC
 1.33 with sigma of 0.04
 H3SD-H3SC
 1.33 with sigma of 0.04
 H4SE-H4SD
 1.33 with sigma of 0.04
 H2SD-H2SE
 1.33 with sigma of 0.04
 H2SE-Na1
 2.5 with sigma of 0.04
 H7SB-H7SA
 1.33 with sigma of 0.04
 H7SA-Na3
 2.8 with sigma of 0.2
3. Uiso/Uaniso restraints and constraints
Uanis(Na4) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O7S) \\sim Ueq, Uanis(C7S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O1S(H1SC,H1SD), O2S(H2SD,H2SE), O3S(H3SC,H3SD), O4S(H4SD,H4SE), O5S(H5S),
 O6S(H6SA,H6SB), O7S(H7SA,H7SB), O8S(H8S), O9S(H9SA,H9SB)
4.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C7S(H7SC,H7SD)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49)
4.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SC,H6SD,H6SE), C8S(H8SA,H8SB,
 H8SC)
4.e Idealised tetrahedral OH refined as rotating group:
 O10S(H10S), O11S(H11S)
;
_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
C1 C 0.7408(4) 0.5755(5) 0.6904(3) 0.0341(17) Uani 1 1 d . . . . .
H1 H 0.723231 0.527739 0.693019 0.041 Uiso 1 1 calc R . . . .
C2 C 0.7153(4) 0.6265(5) 0.7258(3) 0.0370(18) Uani 1 1 d . . . . .
H2 H 0.681001 0.614073 0.752382 0.044 Uiso 1 1 calc R . . . .
C3 C 0.7411(4) 0.6964(5) 0.7217(3) 0.0348(17) Uani 1 1 d . . . . .
H3 H 0.724423 0.732670 0.745364 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7909(4) 0.7122(4) 0.6829(3) 0.0348(17) Uani 1 1 d . . . . .
H4 H 0.809011 0.759709 0.679632 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8147(4) 0.6591(4) 0.6489(3) 0.0287(15) Uani 1 1 d . . . . .
C6 C 0.8704(4) 0.6715(4) 0.6075(3) 0.0308(16) Uani 1 1 d . . . . .
C7 C 0.8961(4) 0.7390(5) 0.5935(3) 0.0357(17) Uani 1 1 d . . . . .
H7 H 0.878370 0.780729 0.610849 0.043 Uiso 1 1 calc R . . . .
C8 C 0.9474(5) 0.7446(5) 0.5541(4) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.963465 0.790461 0.542740 0.052 Uiso 1 1 calc R . . . .
C9 C 0.9754(5) 0.6835(5) 0.5312(3) 0.0385(18) Uani 1 1 d . . . . .
H9 H 1.012783 0.686510 0.505416 0.046 Uiso 1 1 calc R . . . .
C10 C 0.9481(4) 0.6183(5) 0.5463(3) 0.0357(17) Uani 1 1 d . . . . .
H10 H 0.967428 0.576284 0.530399 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8741(4) 0.4576(4) 0.5388(3) 0.0304(15) Uani 1 1 d . . . . .
C12 C 0.7634(4) 0.4367(4) 0.6066(3) 0.0329(16) Uani 1 1 d . . . . .
C13 C 0.9010(4) 0.4726(4) 0.6472(3) 0.0325(16) Uani 1 1 d . . . . .
C14 C 0.9624(4) 0.3855(4) 0.2922(3) 0.0328(16) Uani 1 1 d . . . . .
H14 H 0.977449 0.428735 0.275422 0.039 Uiso 1 1 calc R . . . .
C15 C 0.9963(4) 0.3218(5) 0.2793(3) 0.0366(18) Uani 1 1 d . . . . .
H15 H 1.034601 0.321394 0.254139 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9742(4) 0.2586(5) 0.3032(3) 0.0381(18) Uani 1 1 d . . . . .
H16 H 0.995741 0.214239 0.293425 0.046 Uiso 1 1 calc R . . . .
C17 C 0.9212(4) 0.2608(4) 0.3409(3) 0.0322(16) Uani 1 1 d . . . . .
H17 H 0.907142 0.218102 0.358911 0.039 Uiso 1 1 calc R . . . .
C18 C 0.8876(4) 0.3262(4) 0.3531(3) 0.0284(15) Uani 1 1 d . . . . .
C19 C 0.8316(4) 0.3342(4) 0.3938(3) 0.0268(14) Uani 1 1 d . . . . .
C20 C 0.8116(4) 0.2784(4) 0.4281(3) 0.0326(16) Uani 1 1 d . . . . .
H20 H 0.833083 0.232214 0.425000 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7602(4) 0.2912(4) 0.4665(3) 0.0332(16) Uani 1 1 d . . . . .
H21 H 0.746126 0.253812 0.490226 0.040 Uiso 1 1 calc R . . . .
C22 C 0.7291(4) 0.3588(4) 0.4706(3) 0.0318(16) Uani 1 1 d . . . . .
H22 H 0.693805 0.368706 0.497029 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7511(4) 0.4117(4) 0.4349(3) 0.0303(15) Uani 1 1 d . . . . .
H23 H 0.729984 0.458182 0.437542 0.036 Uiso 1 1 calc R . . . .
C24 C 0.7644(4) 0.5522(4) 0.3569(3) 0.0317(16) Uani 1 1 d . . . . .
C25 C 0.8791(4) 0.5460(4) 0.2893(3) 0.0302(15) Uani 1 1 d . . . . .
C26 C 0.9039(4) 0.5242(4) 0.3958(3) 0.0325(16) Uani 1 1 d . . . . .
C27 C 0.9524(4) 0.6357(5) 0.0372(3) 0.0347(17) Uani 1 1 d . . . . .
H27 H 0.967865 0.592924 0.020028 0.042 Uiso 1 1 calc R . . . .
C28 C 0.9831(4) 0.6996(5) 0.0218(3) 0.0384(18) Uani 1 1 d . . . . .
H28 H 1.018038 0.700972 -0.005840 0.046 Uiso 1 1 calc R . . . .
C29 C 0.9618(4) 0.7620(5) 0.0475(3) 0.0379(18) Uani 1 1 d . . . . .
H29 H 0.981999 0.806974 0.037701 0.046 Uiso 1 1 calc R . . . .
C30 C 0.9103(4) 0.7579(4) 0.0880(3) 0.0350(17) Uani 1 1 d . . . . .
H30 H 0.894689 0.799902 0.105990 0.042 Uiso 1 1 calc R . . . .
C31 C 0.8825(4) 0.6917(4) 0.1013(3) 0.0306(16) Uani 1 1 d . . . . .
C32 C 0.8280(4) 0.6819(4) 0.1441(3) 0.0295(15) Uani 1 1 d . . . . .
C33 C 0.8079(5) 0.7365(4) 0.1789(3) 0.0366(17) Uani 1 1 d . . . . .
H33 H 0.827346 0.783477 0.175056 0.044 Uiso 1 1 calc R . . . .
C34 C 0.7592(5) 0.7218(4) 0.2193(3) 0.0375(18) Uani 1 1 d . . . . .
H34 H 0.743931 0.758783 0.242854 0.045 Uiso 1 1 calc R . . . .
C35 C 0.7333(4) 0.6536(4) 0.2249(3) 0.0347(17) Uani 1 1 d . . . . .
H35 H 0.700380 0.642440 0.252708 0.042 Uiso 1 1 calc R . . . .
C36 C 0.7558(4) 0.6012(4) 0.1896(3) 0.0291(15) Uani 1 1 d . . . . .
H36 H 0.737812 0.553748 0.193882 0.035 Uiso 1 1 calc R . . . .
C37 C 0.7740(4) 0.4573(4) 0.1128(3) 0.0305(15) Uani 1 1 d . . . . .
C38 C 0.8781(4) 0.4681(4) 0.0409(3) 0.0294(15) Uani 1 1 d . . . . .
C39 C 0.9139(4) 0.4975(4) 0.1462(3) 0.0279(15) Uani 1 1 d . . . . .
C40 C 0.2585(4) 0.6004(4) 0.0557(3) 0.0352(17) Uani 1 1 d . . . . .
H40 H 0.281982 0.554865 0.055559 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2752(4) 0.6499(5) 0.0154(3) 0.0377(18) Uani 1 1 d . . . . .
H41 H 0.308654 0.638260 -0.011938 0.045 Uiso 1 1 calc R . . . .
C42 C 0.2413(5) 0.7167(5) 0.0166(4) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.251972 0.752068 -0.009808 0.051 Uiso 1 1 calc R . . . .
C43 C 0.1920(5) 0.7314(4) 0.0563(3) 0.0375(18) Uani 1 1 d . . . . .
H43 H 0.168413 0.776842 0.057482 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1771(4) 0.6791(4) 0.0945(3) 0.0303(15) Uani 1 1 d . . . . .
C45 C 0.1244(4) 0.6897(4) 0.1376(3) 0.0309(16) Uani 1 1 d . . . . .
C46 C 0.0907(4) 0.7552(4) 0.1481(3) 0.0357(17) Uani 1 1 d . . . . .
H46 H 0.102542 0.796626 0.127702 0.043 Uiso 1 1 calc R . . . .
C47 C 0.0406(5) 0.7596(5) 0.1879(4) 0.0411(19) Uani 1 1 d . . . . .
H47 H 0.019328 0.804457 0.196486 0.049 Uiso 1 1 calc R . . . .
C48 C 0.0211(5) 0.6987(5) 0.2155(3) 0.0391(18) Uani 1 1 d . . . . .
H48 H -0.015487 0.700462 0.241968 0.047 Uiso 1 1 calc R . . . .
C49 C 0.0562(4) 0.6347(5) 0.2037(3) 0.0352(17) Uani 1 1 d . . . . .
H49 H 0.043661 0.592755 0.223145 0.042 Uiso 1 1 calc R . . . .
C50 C 0.1369(4) 0.4746(4) 0.2085(3) 0.0304(16) Uani 1 1 d . . . . .
C51 C 0.2474(4) 0.4625(4) 0.1405(3) 0.0348(17) Uani 1 1 d . . . . .
C52 C 0.1073(4) 0.4920(4) 0.1030(3) 0.0305(15) Uani 1 1 d . . . . .
N1 N 0.8952(3) 0.6111(3) 0.5828(2) 0.0285(13) Uani 1 1 d . . . . .
N2 N 0.7897(3) 0.5910(3) 0.6523(2) 0.0262(12) Uani 1 1 d . . . . .
N3 N 0.9080(3) 0.3875(3) 0.3284(2) 0.0278(13) Uani 1 1 d . . . . .
N4 N 0.8009(3) 0.4002(3) 0.3967(2) 0.0279(13) Uani 1 1 d . . . . .
N5 N 0.9018(3) 0.6305(3) 0.0754(2) 0.0288(13) Uani 1 1 d . . . . .
N6 N 0.8018(3) 0.6141(3) 0.1496(2) 0.0248(12) Uani 1 1 d . . . . .
N7 N 0.2109(3) 0.6142(3) 0.0945(2) 0.0300(13) Uani 1 1 d . . . . .
N8 N 0.1071(3) 0.6300(3) 0.1658(2) 0.0277(13) Uani 1 1 d . . . . .
Na1 Na 0.5419(2) 0.5023(2) 0.64012(15) 0.0529(9) Uani 1 1 d D . . . .
Na2 Na 0.57082(17) 0.61742(17) 0.41021(13) 0.0373(7) Uani 1 1 d D . . . .
Na3 Na 0.5965(2) 0.42122(19) 0.13373(15) 0.0490(8) Uani 1 1 d D . . . .
Na4 Na 0.4581(3) 0.5467(4) 0.1201(2) 0.112(2) Uani 1 1 d . U . . .
O1 O 0.9003(3) 0.4234(3) 0.5062(2) 0.0388(13) Uani 1 1 d . . . . .
O2 O 0.7241(3) 0.3904(3) 0.6136(3) 0.0464(14) Uani 1 1 d . . . . .
O3 O 0.9430(3) 0.4456(4) 0.6770(2) 0.0465(15) Uani 1 1 d . . . . .
O4 O 0.6265(3) 0.4861(3) 0.5157(2) 0.0337(11) Uani 1 1 d . . . . .
O5 O 0.6289(3) 0.5665(3) 0.5933(2) 0.0383(13) Uani 1 1 d . . . . .
O6 O 0.6041(3) 0.6133(3) 0.5022(2) 0.0373(12) Uani 1 1 d . . . . .
O7 O 0.7200(3) 0.5923(3) 0.3680(2) 0.0417(13) Uani 1 1 d . . . . .
O8 O 0.9039(3) 0.5839(3) 0.2587(2) 0.0387(13) Uani 1 1 d . . . . .
O9 O 0.9447(3) 0.5522(4) 0.4265(2) 0.0483(15) Uani 1 1 d . . . . .
O10 O 0.6371(3) 0.4116(3) 0.3286(2) 0.0408(13) Uani 1 1 d . . . . .
O11 O 0.6432(3) 0.5137(3) 0.2683(2) 0.0357(12) Uani 1 1 d . . . . .
O12 O 0.6171(3) 0.3964(3) 0.2307(2) 0.0402(13) Uani 1 1 d . . . . .
O13 O 0.7353(3) 0.4124(3) 0.1241(2) 0.0405(13) Uani 1 1 d . . . . .
O14 O 0.9005(3) 0.4272(3) 0.0112(2) 0.0379(12) Uani 1 1 d . . . . .
O15 O 0.9574(3) 0.4738(3) 0.1758(2) 0.0426(14) Uani 1 1 d . . . . .
O16 O 0.6318(3) 0.4952(3) 0.0504(2) 0.0409(13) Uani 1 1 d . . . . .
O17 O 0.6363(3) 0.6126(3) 0.0907(3) 0.0474(15) Uani 1 1 d . . . . .
O18 O 0.6029(3) 0.5999(4) -0.0050(3) 0.0506(16) Uani 1 1 d . . . . .
O19 O 0.1116(3) 0.4371(3) 0.2393(2) 0.0400(13) Uani 1 1 d . . . . .
O20 O 0.2893(3) 0.4184(3) 0.1317(3) 0.0468(15) Uani 1 1 d . . . . .
O21 O 0.0635(3) 0.4633(3) 0.0745(2) 0.0461(14) Uani 1 1 d . . . . .
O22 O 0.3790(4) 0.5093(4) 0.2107(3) 0.0631(19) Uani 1 1 d . . . . .
O23 O 0.3792(5) 0.6143(6) 0.1634(4) 0.091(3) Uani 1 1 d . . . . .
O24 O 0.4013(4) 0.6238(6) 0.2587(4) 0.096(3) Uani 1 1 d . U . . .
Re1 Re 0.83142(2) 0.51462(2) 0.59463(2) 0.02678(8) Uani 1 1 d . . . . .
Re2 Re 0.83854(2) 0.48119(2) 0.34158(2) 0.02680(8) Uani 1 1 d . . . . .
Re3 Re 0.83996(2) 0.53356(2) 0.09365(2) 0.02591(8) Uani 1 1 d . . . . .
Re4 Re 0.17583(2) 0.53618(2) 0.15399(2) 0.02746(8) Uani 1 1 d . . . . .
S1 S 0.75217(10) 0.57954(10) 0.52370(7) 0.0305(4) Uani 1 1 d . . . . .
S2 S 0.64350(10) 0.55960(10) 0.53543(7) 0.0299(4) Uani 1 1 d . . . . .
S3 S 0.76648(10) 0.41834(10) 0.26557(7) 0.0304(4) Uani 1 1 d . . . . .
S4 S 0.65719(10) 0.43631(10) 0.27465(7) 0.0305(4) Uani 1 1 d . . . . .
S5 S 0.75375(10) 0.58471(10) 0.01969(8) 0.0323(4) Uani 1 1 d . . . . .
S6 S 0.64811(10) 0.57142(10) 0.04112(8) 0.0316(4) Uani 1 1 d . . . . .
S7 S 0.25233(11) 0.60066(10) 0.22756(8) 0.0338(4) Uani 1 1 d . . . . .
S8 S 0.36182(11) 0.58581(11) 0.21638(9) 0.0399(4) Uani 1 1 d . . . . .
C1S C 0.5910(6) 0.7965(5) 0.3773(5) 0.062(3) Uani 1 1 d D . . . .
H1SA H 0.619982 0.817569 0.408582 0.074 Uiso 1 1 calc R . . . .
H1SB H 0.558887 0.834579 0.360973 0.074 Uiso 1 1 calc R . . . .
C2S C 0.6424(6) 0.7711(6) 0.3359(4) 0.061(3) Uani 1 1 d D . . . .
H2SA H 0.676089 0.735215 0.352454 0.091 Uiso 1 1 calc GR . . . .
H2SB H 0.671080 0.811738 0.322976 0.091 Uiso 1 1 calc GR . . . .
H2SC H 0.613984 0.749619 0.305041 0.091 Uiso 1 1 calc GR . . . .
C3S C 0.6317(7) 0.2526(6) 0.1001(4) 0.068(3) Uani 1 1 d D . . . .
H3SA H 0.684164 0.267248 0.098710 0.082 Uiso 1 1 calc R . . . .
H3SB H 0.622192 0.214774 0.072295 0.082 Uiso 1 1 calc R . . . .
C4S C 0.6182(9) 0.2238(7) 0.1546(5) 0.088(4) Uani 1 1 d D . . . .
H4SA H 0.662489 0.198574 0.168968 0.132 Uiso 1 1 calc GR . . . .
H4SB H 0.576475 0.190368 0.151936 0.132 Uiso 1 1 calc GR . . . .
H4SC H 0.606774 0.263265 0.179200 0.132 Uiso 1 1 calc GR . . . .
C5S C 0.3450(5) 0.7682(5) 0.3487(4) 0.049(2) Uani 1 1 d D . . . .
H5SA H 0.298334 0.741886 0.340216 0.059 Uiso 1 1 calc R . . . .
H5SB H 0.346545 0.810500 0.324365 0.059 Uiso 1 1 calc R . . . .
C6S C 0.3492(7) 0.7914(6) 0.4077(4) 0.062(3) Uani 1 1 d D . . . .
H6SC H 0.306514 0.821719 0.414836 0.093 Uiso 1 1 calc GR . . . .
H6SD H 0.394857 0.818546 0.415249 0.093 Uiso 1 1 calc GR . . . .
H6SE H 0.348890 0.749015 0.431301 0.093 Uiso 1 1 calc GR . . . .
C7S C 0.3766(8) 0.2402(9) 0.0902(5) 0.090(4) Uani 1 1 d D U . . .
H7SC H 0.379354 0.190172 0.077034 0.108 Uiso 1 1 calc R . . . .
H7SD H 0.327664 0.259470 0.077800 0.108 Uiso 1 1 calc R . . . .
C8S C 0.3811(8) 0.2396(8) 0.1497(5) 0.082(4) Uani 1 1 d D . . . .
H8SA H 0.338943 0.212982 0.163131 0.122 Uiso 1 1 calc GR . . . .
H8SB H 0.380142 0.288892 0.163400 0.122 Uiso 1 1 calc GR . . . .
H8SC H 0.427221 0.216322 0.162639 0.122 Uiso 1 1 calc GR . . . .
O1S O 0.5575(3) 0.3970(3) 0.5856(3) 0.0441(14) Uani 1 1 d D . . . .
H1SC H 0.585241 0.414231 0.562582 0.066 Uiso 1 1 d DR . . . .
H1SD H 0.581731 0.362651 0.599552 0.066 Uiso 1 1 d DR . . . .
O2S O 0.4299(3) 0.5122(3) 0.5913(2) 0.0451(14) Uani 1 1 d D . . . .
H2SD H 0.403721 0.517855 0.562321 0.068 Uiso 1 1 d DR . . . .
H2SE H 0.412711 0.539655 0.614601 0.068 Uiso 1 1 d DR . . . .
O3S O 0.5303(4) 0.5675(4) 0.7205(3) 0.0627(19) Uani 1 1 d D . . . .
H3SC H 0.537351 0.585536 0.753629 0.094 Uiso 1 1 d DR . . . .
H3SD H 0.490241 0.590096 0.710839 0.094 Uiso 1 1 d DR . . . .
O4S O 0.5366(3) 0.5940(3) 0.3169(2) 0.0464(15) Uani 1 1 d D . . . .
H4SD H 0.509632 0.606497 0.290503 0.070 Uiso 1 1 d DR . . . .
H4SE H 0.569352 0.568127 0.304063 0.070 Uiso 1 1 d DR . . . .
O5S O 0.5455(3) 0.7399(3) 0.3967(2) 0.0436(14) Uani 1 1 d D . . . .
H5S H 0.500488 0.752200 0.389333 0.065 Uiso 1 1 d DR . . . .
O6S O 0.5696(3) 0.5405(4) 0.1682(2) 0.0497(15) Uani 1 1 d D . . . .
H6SA H 0.586276 0.530890 0.199540 0.075 Uiso 1 1 d DR . . . .
H6SB H 0.602576 0.562480 0.152360 0.075 Uiso 1 1 d DR . . . .
O7S O 0.4599(5) 0.4272(6) 0.1206(5) 0.114(4) Uani 1 1 d D U . . .
H7SA H 0.463293 0.400530 0.148975 0.172 Uiso 1 1 d DR . . . .
H7SB H 0.441733 0.399370 0.096005 0.172 Uiso 1 1 d DR . . . .
O8S O 0.5850(4) 0.3132(4) 0.0875(3) 0.068(2) Uani 1 1 d D . . . .
H8S H 0.548169 0.298346 0.067456 0.101 Uiso 1 1 d DR . . . .
O9S O 0.4562(3) 0.5747(4) 0.0310(3) 0.0543(17) Uani 1 1 d D . . . .
H9SA H 0.435596 0.553776 0.003843 0.081 Uiso 1 1 d DR . . . .
H9SB H 0.494066 0.594006 0.018623 0.081 Uiso 1 1 d DR . . . .
O10S O 0.4073(4) 0.7226(4) 0.3408(3) 0.0511(16) Uani 1 1 d . . . . .
H10S H 0.396877 0.693429 0.315513 0.077 Uiso 1 1 calc GR . . . .
O11S O 0.4321(4) 0.2809(5) 0.0653(4) 0.084(3) Uani 1 1 d . . . . .
H11S H 0.412417 0.307304 0.040935 0.126 Uiso 1 1 calc DGR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(11) . ?
C1 N2 1.349(9) . ?
C2 C3 1.389(12) . ?
C3 C4 1.373(11) . ?
C4 C5 1.378(11) . ?
C5 C6 1.483(10) . ?
C5 N2 1.352(10) . ?
C6 C7 1.392(11) . ?
C6 N1 1.364(10) . ?
C7 C8 1.374(12) . ?
C8 C9 1.378(12) . ?
C9 C10 1.370(12) . ?
C10 N1 1.348(10) . ?
C11 O1 1.144(9) . ?
C11 Re1 1.923(7) . ?
C12 O2 1.138(9) . ?
C12 Re1 1.936(8) . ?
C13 O3 1.146(9) . ?
C13 Re1 1.925(7) . ?
C14 C15 1.381(11) . ?
C14 N3 1.357(9) . ?
C15 C16 1.384(12) . ?
C16 C17 1.366(11) . ?
C17 C18 1.402(10) . ?
C18 C19 1.464(10) . ?
C18 N3 1.353(9) . ?
C19 C20 1.397(10) . ?
C19 N4 1.355(9) . ?
C20 C21 1.374(11) . ?
C21 C22 1.388(11) . ?
C22 C23 1.389(11) . ?
C23 N4 1.348(9) . ?
C24 O7 1.140(9) . ?
C24 Re2 1.936(8) . ?
C25 O8 1.139(9) . ?
C25 Re2 1.932(7) . ?
C26 O9 1.155(9) . ?
C26 Re2 1.912(8) . ?
C27 C28 1.376(12) . ?
C27 N5 1.343(9) . ?
C28 C29 1.387(12) . ?
C29 C30 1.395(11) . ?
C30 C31 1.378(11) . ?
C31 C32 1.485(10) . ?
C31 N5 1.360(10) . ?
C32 C33 1.389(11) . ?
C32 N6 1.359(9) . ?
C33 C34 1.384(11) . ?
C34 C35 1.364(12) . ?
C35 C36 1.380(11) . ?
C36 N6 1.339(9) . ?
C37 O13 1.134(9) . ?
C37 Re3 1.929(7) . ?
C38 O14 1.143(9) . ?
C38 Re3 1.930(7) . ?
C39 O15 1.133(9) . ?
C39 Re3 1.934(7) . ?
C40 C41 1.394(11) . ?
C40 N7 1.338(10) . ?
C41 C42 1.392(12) . ?
C42 C43 1.379(12) . ?
C43 C44 1.387(11) . ?
C44 C45 1.469(11) . ?
C44 N7 1.358(10) . ?
C45 C46 1.396(11) . ?
C45 N8 1.355(10) . ?
C46 C47 1.364(12) . ?
C47 C48 1.376(12) . ?
C48 C49 1.389(11) . ?
C49 N8 1.342(10) . ?
C50 O19 1.140(9) . ?
C50 Re4 1.921(7) . ?
C51 O20 1.146(10) . ?
C51 Re4 1.928(8) . ?
C52 O21 1.163(9) . ?
C52 Re4 1.905(7) . ?
N1 Re1 2.165(6) . ?
N2 Re1 2.167(6) . ?
N3 Re2 2.187(6) . ?
N4 Re2 2.159(6) . ?
N5 Re3 2.185(6) . ?
N6 Re3 2.169(6) . ?
N7 Re4 2.176(6) . ?
N8 Re4 2.174(6) . ?
Na1 Na2 3.229(5) 3_666 ?
Na1 O5 2.325(7) . ?
Na1 O1S 2.400(7) . ?
Na1 O2S 2.312(7) . ?
Na1 O3S 2.334(9) . ?
Na1 O4S 2.549(8) 3_666 ?
Na2 O6 2.306(6) . ?
Na2 O7 2.976(7) . ?
Na2 O1S 2.346(6) 3_666 ?
Na2 O2S 2.419(7) 3_666 ?
Na2 O4S 2.380(7) . ?
Na2 O5S 2.351(6) . ?
Na3 Na4 3.435(7) . ?
Na3 O12 2.433(7) . ?
Na3 O13 2.542(7) . ?
Na3 O16 2.570(7) . ?
Na3 O6S 2.438(8) . ?
Na3 O7S 2.482(11) . ?
Na3 O8S 2.315(8) . ?
Na4 O22 2.788(11) . ?
Na4 O23 2.213(11) . ?
Na4 O6S 2.291(8) . ?
Na4 O7S 2.231(14) . ?
Na4 O9S 2.244(10) . ?
O4 S2 1.481(5) . ?
O5 S2 1.461(6) . ?
O6 S2 1.456(5) . ?
O10 S4 1.463(6) . ?
O11 S4 1.473(6) . ?
O12 S4 1.471(6) . ?
O16 S6 1.472(6) . ?
O17 S6 1.461(6) . ?
O18 S6 1.464(6) . ?
O22 S8 1.468(7) . ?
O23 S8 1.453(9) . ?
O24 S8 1.420(8) . ?
Re1 S1 2.5113(18) . ?
Re2 S3 2.5126(18) . ?
Re3 S5 2.5219(18) . ?
Re4 S7 2.5249(19) . ?
S1 S2 2.036(3) . ?
S3 S4 2.030(3) . ?
S5 S6 2.023(3) . ?
S7 S8 2.033(3) . ?
C1S C2S 1.487(12) . ?
C1S O5S 1.432(10) . ?
C3S C4S 1.471(13) . ?
C3S O8S 1.437(11) . ?
C5S C6S 1.507(11) . ?
C5S O10S 1.433(11) . ?
C7S C8S 1.457(13) . ?
C7S O11S 1.420(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 122.6(8) . . ?
C1 C2 C3 118.5(8) . . ?
C4 C3 C2 119.1(7) . . ?
C3 C4 C5 119.9(8) . . ?
C4 C5 C6 123.0(7) . . ?
N2 C5 C4 121.6(7) . . ?
N2 C5 C6 115.4(6) . . ?
C7 C6 C5 123.8(7) . . ?
N1 C6 C5 115.0(6) . . ?
N1 C6 C7 121.1(7) . . ?
C8 C7 C6 119.1(8) . . ?
C7 C8 C9 119.8(8) . . ?
C10 C9 C8 118.7(8) . . ?
N1 C10 C9 123.0(8) . . ?
O1 C11 Re1 179.0(7) . . ?
O2 C12 Re1 179.1(7) . . ?
O3 C13 Re1 177.3(7) . . ?
N3 C14 C15 121.1(7) . . ?
C14 C15 C16 119.8(7) . . ?
C17 C16 C15 119.2(7) . . ?
C16 C17 C18 119.7(7) . . ?
C17 C18 C19 123.7(7) . . ?
N3 C18 C17 120.7(7) . . ?
N3 C18 C19 115.6(6) . . ?
C20 C19 C18 122.9(7) . . ?
N4 C19 C18 115.4(6) . . ?
N4 C19 C20 121.7(7) . . ?
C21 C20 C19 119.1(7) . . ?
C20 C21 C22 119.8(7) . . ?
C21 C22 C23 118.2(7) . . ?
N4 C23 C22 123.0(7) . . ?
O7 C24 Re2 176.9(7) . . ?
O8 C25 Re2 179.2(7) . . ?
O9 C26 Re2 176.6(7) . . ?
N5 C27 C28 123.4(8) . . ?
C27 C28 C29 118.6(7) . . ?
C28 C29 C30 119.0(8) . . ?
C31 C30 C29 118.9(8) . . ?
C30 C31 C32 122.7(7) . . ?
N5 C31 C30 122.4(7) . . ?
N5 C31 C32 114.9(6) . . ?
C33 C32 C31 123.1(7) . . ?
N6 C32 C31 115.6(6) . . ?
N6 C32 C33 121.2(7) . . ?
C34 C33 C32 119.2(7) . . ?
C35 C34 C33 119.4(7) . . ?
C34 C35 C36 119.0(7) . . ?
N6 C36 C35 122.9(7) . . ?
O13 C37 Re3 179.9(9) . . ?
O14 C38 Re3 177.3(7) . . ?
O15 C39 Re3 177.2(7) . . ?
N7 C40 C41 123.0(8) . . ?
C42 C41 C40 117.9(8) . . ?
C43 C42 C41 119.6(8) . . ?
C42 C43 C44 119.4(8) . . ?
C43 C44 C45 123.0(7) . . ?
N7 C44 C43 121.6(7) . . ?
N7 C44 C45 115.4(7) . . ?
C46 C45 C44 123.7(7) . . ?
N8 C45 C44 115.4(7) . . ?
N8 C45 C46 120.8(7) . . ?
C47 C46 C45 119.6(8) . . ?
C46 C47 C48 119.8(8) . . ?
C47 C48 C49 118.4(8) . . ?
N8 C49 C48 122.5(8) . . ?
O19 C50 Re4 177.2(7) . . ?
O20 C51 Re4 178.9(8) . . ?
O21 C52 Re4 176.0(7) . . ?
C6 N1 Re1 116.0(5) . . ?
C10 N1 C6 118.1(7) . . ?
C10 N1 Re1 124.9(5) . . ?
C1 N2 C5 118.4(6) . . ?
C1 N2 Re1 124.9(5) . . ?
C5 N2 Re1 116.7(5) . . ?
C14 N3 Re2 124.0(5) . . ?
C18 N3 C14 119.5(6) . . ?
C18 N3 Re2 116.0(5) . . ?
C19 N4 Re2 117.4(5) . . ?
C23 N4 C19 118.2(6) . . ?
C23 N4 Re2 124.4(5) . . ?
C27 N5 C31 117.7(7) . . ?
C27 N5 Re3 125.1(5) . . ?
C31 N5 Re3 117.0(5) . . ?
C32 N6 Re3 117.3(5) . . ?
C36 N6 C32 118.2(6) . . ?
C36 N6 Re3 124.4(5) . . ?
C40 N7 C44 118.6(7) . . ?
C40 N7 Re4 124.5(5) . . ?
C44 N7 Re4 116.7(5) . . ?
C45 N8 Re4 116.5(5) . . ?
C49 N8 C45 118.7(7) . . ?
C49 N8 Re4 124.2(5) . . ?
O5 Na1 Na2 126.8(2) . 3_666 ?
O5 Na1 O1S 92.7(2) . . ?
O5 Na1 O3S 103.8(3) . . ?
O5 Na1 O4S 166.3(3) . 3_666 ?
O1S Na1 Na2 46.42(16) . 3_666 ?
O1S Na1 O4S 74.7(2) . 3_666 ?
O2S Na1 Na2 48.35(17) . 3_666 ?
O2S Na1 O5 107.5(3) . . ?
O2S Na1 O1S 84.3(2) . . ?
O2S Na1 O3S 106.4(3) . . ?
O2S Na1 O4S 77.2(2) . 3_666 ?
O3S Na1 Na2 127.0(2) . 3_666 ?
O3S Na1 O1S 156.1(3) . . ?
O3S Na1 O4S 86.8(3) . 3_666 ?
O4S Na1 Na2 46.84(16) 3_666 3_666 ?
O6 Na2 Na1 118.7(2) . 3_666 ?
O6 Na2 O7 97.8(2) . . ?
O6 Na2 O1S 99.6(2) . 3_666 ?
O6 Na2 O2S 89.0(2) . 3_666 ?
O6 Na2 O4S 167.5(3) . . ?
O6 Na2 O5S 102.1(2) . . ?
O7 Na2 Na1 109.04(16) . 3_666 ?
O1S Na2 Na1 47.82(17) 3_666 3_666 ?
O1S Na2 O7 156.2(2) 3_666 . ?
O1S Na2 O2S 83.2(2) 3_666 3_666 ?
O1S Na2 O4S 79.0(2) 3_666 . ?
O1S Na2 O5S 86.0(2) 3_666 . ?
O2S Na2 Na1 45.58(17) 3_666 3_666 ?
O2S Na2 O7 80.9(2) 3_666 . ?
O4S Na2 Na1 51.37(18) . 3_666 ?
O4S Na2 O7 80.6(2) . . ?
O4S Na2 O2S 78.5(2) . 3_666 ?
O5S Na2 Na1 120.2(2) . 3_666 ?
O5S Na2 O7 106.1(2) . . ?
O5S Na2 O2S 165.7(3) . 3_666 ?
O5S Na2 O4S 90.2(2) . . ?
O12 Na3 Na4 107.6(2) . . ?
O12 Na3 O13 88.4(2) . . ?
O12 Na3 O16 147.8(2) . . ?
O12 Na3 O6S 81.9(2) . . ?
O12 Na3 O7S 103.9(3) . . ?
O13 Na3 Na4 139.1(2) . . ?
O13 Na3 O16 71.1(2) . . ?
O16 Na3 Na4 76.4(2) . . ?
O6S Na3 Na4 41.76(19) . . ?
O6S Na3 O13 107.8(2) . . ?
O6S Na3 O16 81.2(2) . . ?
O6S Na3 O7S 77.8(3) . . ?
O7S Na3 Na4 40.4(3) . . ?
O7S Na3 O13 167.2(3) . . ?
O7S Na3 O16 99.1(4) . . ?
O8S Na3 Na4 119.8(2) . . ?
O8S Na3 O12 108.6(3) . . ?
O8S Na3 O13 88.0(3) . . ?
O8S Na3 O16 95.7(3) . . ?
O8S Na3 O6S 161.6(3) . . ?
O8S Na3 O7S 84.8(3) . . ?
O22 Na4 Na3 98.8(2) . . ?
O23 Na4 Na3 145.7(3) . . ?
O23 Na4 O22 52.7(3) . . ?
O23 Na4 O6S 110.8(4) . . ?
O23 Na4 O7S 125.2(5) . . ?
O23 Na4 O9S 110.7(4) . . ?
O6S Na4 Na3 45.1(2) . . ?
O6S Na4 O22 93.0(3) . . ?
O7S Na4 Na3 46.2(3) . . ?
O7S Na4 O22 75.7(4) . . ?
O7S Na4 O6S 86.2(4) . . ?
O7S Na4 O9S 103.7(4) . . ?
O9S Na4 Na3 103.3(3) . . ?
O9S Na4 O22 148.1(3) . . ?
O9S Na4 O6S 119.0(4) . . ?
S2 O5 Na1 126.3(3) . . ?
S2 O6 Na2 131.9(3) . . ?
C24 O7 Na2 148.0(6) . . ?
S4 O12 Na3 131.7(4) . . ?
C37 O13 Na3 126.9(6) . . ?
S6 O16 Na3 134.5(4) . . ?
S8 O22 Na4 87.2(4) . . ?
S8 O23 Na4 113.1(6) . . ?
C11 Re1 C12 88.4(3) . . ?
C11 Re1 C13 88.8(3) . . ?
C11 Re1 N1 97.5(3) . . ?
C11 Re1 N2 172.4(3) . . ?
C11 Re1 S1 90.6(2) . . ?
C12 Re1 N1 172.4(3) . . ?
C12 Re1 N2 98.6(3) . . ?
C12 Re1 S1 96.9(2) . . ?
C13 Re1 C12 89.7(3) . . ?
C13 Re1 N1 95.2(3) . . ?
C13 Re1 N2 93.9(3) . . ?
C13 Re1 S1 173.4(2) . . ?
N1 Re1 N2 75.3(2) . . ?
N1 Re1 S1 78.30(16) . . ?
N2 Re1 S1 85.91(16) . . ?
C24 Re2 N3 170.0(3) . . ?
C24 Re2 N4 96.6(3) . . ?
C24 Re2 S3 97.0(2) . . ?
C25 Re2 C24 89.4(3) . . ?
C25 Re2 N3 99.3(3) . . ?
C25 Re2 N4 173.9(3) . . ?
C25 Re2 S3 90.1(2) . . ?
C26 Re2 C24 89.5(3) . . ?
C26 Re2 C25 87.4(3) . . ?
C26 Re2 N3 95.6(3) . . ?
C26 Re2 N4 93.6(3) . . ?
C26 Re2 S3 173.0(2) . . ?
N3 Re2 S3 78.41(16) . . ?
N4 Re2 N3 74.6(2) . . ?
N4 Re2 S3 88.21(16) . . ?
C37 Re3 C38 86.7(3) . . ?
C37 Re3 C39 89.9(3) . . ?
C37 Re3 N5 171.6(3) . . ?
C37 Re3 N6 97.9(3) . . ?
C37 Re3 S5 94.9(2) . . ?
C38 Re3 C39 88.1(3) . . ?
C38 Re3 N5 100.5(3) . . ?
C38 Re3 N6 175.3(3) . . ?
C38 Re3 S5 89.3(2) . . ?
C39 Re3 N5 94.6(3) . . ?
C39 Re3 N6 92.9(3) . . ?
C39 Re3 S5 174.5(2) . . ?
N5 Re3 S5 81.10(16) . . ?
N6 Re3 N5 74.8(2) . . ?
N6 Re3 S5 89.26(15) . . ?
C50 Re4 C51 88.0(3) . . ?
C50 Re4 N7 173.9(3) . . ?
C50 Re4 N8 99.1(3) . . ?
C50 Re4 S7 89.8(2) . . ?
C51 Re4 N7 98.1(3) . . ?
C51 Re4 N8 171.8(3) . . ?
C51 Re4 S7 96.4(2) . . ?
C52 Re4 C50 87.0(3) . . ?
C52 Re4 C51 90.1(3) . . ?
C52 Re4 N7 93.0(3) . . ?
C52 Re4 N8 94.4(3) . . ?
C52 Re4 S7 172.7(2) . . ?
N7 Re4 S7 89.53(17) . . ?
N8 Re4 N7 74.8(2) . . ?
N8 Re4 S7 79.59(16) . . ?
S2 S1 Re1 109.77(9) . . ?
O4 S2 S1 108.1(2) . . ?
O5 S2 O4 110.8(3) . . ?
O5 S2 S1 110.0(2) . . ?
O6 S2 O4 111.4(3) . . ?
O6 S2 O5 112.1(3) . . ?
O6 S2 S1 104.3(3) . . ?
S4 S3 Re2 108.43(9) . . ?
O10 S4 O11 110.8(3) . . ?
O10 S4 O12 111.5(4) . . ?
O10 S4 S3 109.4(3) . . ?
O11 S4 S3 108.3(2) . . ?
O12 S4 O11 110.1(3) . . ?
O12 S4 S3 106.6(2) . . ?
S6 S5 Re3 109.12(9) . . ?
O16 S6 S5 110.9(3) . . ?
O17 S6 O16 109.9(4) . . ?
O17 S6 O18 110.6(4) . . ?
O17 S6 S5 109.2(3) . . ?
O18 S6 O16 111.2(4) . . ?
O18 S6 S5 104.8(3) . . ?
S8 S7 Re4 110.12(10) . . ?
O22 S8 S7 110.9(3) . . ?
O23 S8 O22 102.4(6) . . ?
O23 S8 S7 109.0(3) . . ?
O24 S8 O22 116.9(5) . . ?
O24 S8 O23 110.4(7) . . ?
O24 S8 S7 107.0(3) . . ?
O5S C1S C2S 112.3(8) . . ?
O8S C3S C4S 111.1(10) . . ?
O10S C5S C6S 107.2(8) . . ?
O11S C7S C8S 115.3(11) . . ?
Na2 O1S Na1 85.8(2) 3_666 . ?
Na1 O2S Na2 86.1(2) . 3_666 ?
Na2 O4S Na1 81.8(2) . 3_666 ?
C1S O5S Na2 130.7(6) . . ?
Na4 O6S Na3 93.1(3) . . ?
Na4 O7S Na3 93.4(4) . . ?
C3S O8S Na3 122.8(6) . . ?

_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_mc-res2o3
_database_code_depnum_ccdc_archive 'CCDC 2054797'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H8 N2 O6 Re S2, C13 H10 N2 O4 Re, 4(H2 O)'
_chemical_formula_sum            'C26 H26 N4 O14 Re2 S2'
_chemical_formula_weight         1055.03
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.09140(10)
_cell_length_b                   7.8966(2)
_cell_length_c                   26.1412(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.6020(10)
_cell_angle_gamma                90
_cell_volume                     1651.49(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.90
_cell_measurement_theta_min      3.42
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    15.942
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0996 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.7206. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35109
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      173
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6274
_reflns_number_total             6410
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.521
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Flack x determined using 2995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.086
_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)+(0.0393P)²+4.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.878(19)
 0.122(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H2SB_$2-O2_$2 = O1S-H2SA_$2
 0.1 with sigma of 1
 H1SB-O3
 0.1 with sigma of 1
 H3SA-O1 = O2S_$1-H3SB
 0.1 with sigma of 1
 H10A-O1
 0.1 with sigma of 1
 H10A-O10 = H10B-O10
 0.87 with sigma of 0.02
 H4SA-O1S = H4SB-O8
 1 with sigma of 0.3
4. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB), O4S(H4SA,H4SB)
5.b Riding coordinates and stretchable bonds:
 O10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
;
_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
C1 C 0.8621(14) 0.0156(13) 0.6932(4) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.767806 -0.004085 0.710051 0.034 Uiso 1 1 calc R . . . .
C2 C 0.9820(18) -0.1125(15) 0.6939(5) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.969857 -0.217389 0.710725 0.042 Uiso 1 1 calc R . . . .
C3 C 1.1204(15) -0.0810(16) 0.6689(5) 0.037(3) Uani 1 1 d . . . . .
H3 H 1.205185 -0.164364 0.669135 0.045 Uiso 1 1 calc R . . . .
C4 C 1.1332(15) 0.0686(15) 0.6444(5) 0.035(3) Uani 1 1 d . . . . .
H4 H 1.227304 0.090385 0.627568 0.043 Uiso 1 1 calc R . . . .
C5 C 1.0086(13) 0.1905(14) 0.6438(4) 0.025(2) Uani 1 1 d . . . . .
C6 C 1.0113(17) 0.3543(12) 0.6175(5) 0.028(3) Uani 1 1 d . . . . .
C7 C 1.1346(18) 0.3998(19) 0.5896(5) 0.040(3) Uani 1 1 d . . . . .
H7 H 1.225518 0.325439 0.587275 0.047 Uiso 1 1 calc R . . . .
C8 C 1.126(2) 0.5559(19) 0.5647(6) 0.047(4) Uani 1 1 d . . . . .
H8 H 1.207859 0.588287 0.544234 0.057 Uiso 1 1 calc R . . . .
C9 C 0.992(2) 0.6650(17) 0.5705(7) 0.047(4) Uani 1 1 d . . . . .
H9 H 0.984308 0.773939 0.554854 0.057 Uiso 1 1 calc R . . . .
C10 C 0.8743(15) 0.6109(14) 0.5989(4) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.782940 0.683714 0.602072 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5511(16) 0.5653(15) 0.6610(4) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.5430(14) 0.2603(13) 0.7069(4) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.8126(14) 0.4617(13) 0.7330(4) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.1998(16) 0.5799(15) 0.4002(4) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.290526 0.654360 0.397909 0.042 Uiso 1 1 calc R . . . .
C15 C 0.080(2) 0.6289(15) 0.4292(6) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.088348 0.735751 0.446081 0.046 Uiso 1 1 calc R . . . .
C16 C -0.049(2) 0.5242(19) 0.4336(6) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.133669 0.556735 0.453365 0.052 Uiso 1 1 calc R . . . .
C17 C -0.057(2) 0.3709(17) 0.4091(6) 0.040(3) Uani 1 1 d . . . . .
H17 H -0.145877 0.295082 0.412214 0.048 Uiso 1 1 calc R . . . .
C18 C 0.0677(16) 0.3248(15) 0.3794(5) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.0689(16) 0.1637(13) 0.3531(5) 0.027(2) Uani 1 1 d . . . . .
C20 C -0.0501(15) 0.0348(15) 0.3538(5) 0.036(3) Uani 1 1 d . . . . .
H20 H -0.140967 0.051201 0.372468 0.043 Uiso 1 1 calc R . . . .
C21 C -0.0371(18) -0.1155(17) 0.3277(6) 0.046(3) Uani 1 1 d . . . . .
H21 H -0.120406 -0.200669 0.327036 0.055 Uiso 1 1 calc R . . . .
C22 C 0.099(2) -0.1390(14) 0.3029(6) 0.042(4) Uani 1 1 d . . . . .
H22 H 0.111763 -0.241811 0.285096 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2148(15) -0.0136(13) 0.3040(4) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.309674 -0.032864 0.287341 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5372(13) 0.2366(14) 0.2903(4) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.5223(15) 0.5401(14) 0.3368(5) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.2705(15) 0.4361(14) 0.2656(4) 0.025(2) Uani 1 1 d . . . . .
N1 N 0.8747(14) 0.1637(11) 0.6698(4) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.8809(11) 0.4596(11) 0.6226(3) 0.0258(18) Uani 1 1 d . . . . .
N3 N 0.1945(11) 0.4312(11) 0.3750(3) 0.0264(18) Uani 1 1 d . . . . .
N4 N 0.2013(15) 0.1381(10) 0.3279(4) 0.023(2) Uani 1 1 d . . . . .
O1 O 0.395(2) 0.3319(14) 0.4905(5) 0.060(3) Uani 1 1 d D . . . .
O2 O 0.693(2) 0.3653(13) 0.5056(5) 0.058(3) Uani 1 1 d D . . . .
O3 O 0.5154(10) 0.5573(11) 0.5459(3) 0.0426(18) Uani 1 1 d D . . . .
O4 O 0.4712(15) 0.6820(13) 0.6574(4) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.4500(12) 0.1948(13) 0.7298(4) 0.044(2) Uani 1 1 d . . . . .
O6 O 0.8698(11) 0.5127(10) 0.7713(3) 0.0355(18) Uani 1 1 d . . . . .
O7 O 0.6286(13) 0.1728(12) 0.2684(4) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.6068(19) 0.6569(13) 0.3420(6) 0.056(3) Uani 1 1 d D . . . .
O9 O 0.2059(11) 0.4916(10) 0.2261(3) 0.0370(18) Uani 1 1 d . . . . .
O10 O 0.5065(10) 0.2235(9) 0.4020(3) 0.0258(15) Uani 1 1 d D . . . .
H10A H 0.4482(17) 0.2041(10) 0.4260(6) 0.039 Uiso 1 1 d DGR . . . .
H10B H 0.581(2) 0.2807(17) 0.4207(5) 0.039 Uiso 1 1 d DGR . . . .
Re1 Re 0.69771(3) 0.36843(5) 0.66868(2) 0.02163(11) Uani 1 1 d . . . . .
Re2 Re 0.37842(4) 0.34407(5) 0.32853(2) 0.02360(12) Uani 1 1 d . . . . .
S1 S 0.5563(4) 0.2241(4) 0.58979(11) 0.0360(6) Uani 1 1 d . . . . .
S2 S 0.5425(4) 0.3847(4) 0.52791(10) 0.0380(6) Uani 1 1 d . . . . .
O1S O 0.586(3) 0.859(2) 0.5215(8) 0.157(9) Uani 1 1 d D U . . .
H1SA H 0.615571 0.864217 0.554830 0.235 Uiso 1 1 d R . . . .
H1SB H 0.575881 0.751377 0.514800 0.235 Uiso 1 1 d DR . . . .
O2S O 0.8674(16) 0.0629(17) 0.4995(7) 0.096(5) Uani 1 1 d D . . . .
H2SA H 0.815076 0.005611 0.473688 0.143 Uiso 1 1 d DR . . . .
H2SB H 0.824866 0.026961 0.526238 0.143 Uiso 1 1 d DR . . . .
O3S O 0.1964(17) 0.0396(15) 0.4913(6) 0.078(4) Uani 1 1 d . . . . .
H3SA H 0.257933 0.125845 0.502795 0.116 Uiso 1 1 d DR . . . .
H3SB H 0.161093 -0.001535 0.518635 0.116 Uiso 1 1 d DR . . . .
O4S O 0.400(2) 0.926(2) 0.4244(6) 0.103(5) Uani 1 1 d . . . . .
H4SA H 0.414886 0.894978 0.456708 0.155 Uiso 1 1 d DR . . . .
H4SB H 0.450396 0.847668 0.408868 0.155 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(16) . ?
C1 N1 1.330(14) . ?
C2 C3 1.40(2) . ?
C3 C4 1.356(19) . ?
C4 C5 1.393(15) . ?
C5 C6 1.466(15) . ?
C5 N1 1.378(16) . ?
C6 C7 1.37(2) . ?
C6 N2 1.366(16) . ?
C7 C8 1.39(2) . ?
C8 C9 1.41(2) . ?
C9 C10 1.36(2) . ?
C10 N2 1.343(14) . ?
C11 O4 1.121(15) . ?
C11 Re1 1.948(12) . ?
C12 O5 1.153(14) . ?
C12 Re1 1.915(10) . ?
C13 O6 1.114(14) . ?
C13 Re1 1.941(11) . ?
C14 C15 1.370(18) . ?
C14 N3 1.345(15) . ?
C15 C16 1.35(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.409(18) . ?
C18 C19 1.447(17) . ?
C18 N3 1.344(16) . ?
C19 C20 1.403(16) . ?
C19 N4 1.354(17) . ?
C20 C21 1.38(2) . ?
C21 C22 1.37(2) . ?
C22 C23 1.362(19) . ?
C23 N4 1.363(14) . ?
C24 O7 1.120(14) . ?
C24 Re2 1.937(11) . ?
C25 O8 1.144(15) . ?
C25 Re2 1.929(11) . ?
C26 O9 1.170(14) . ?
C26 Re2 1.889(11) . ?
N1 Re1 2.157(10) . ?
N2 Re1 2.169(9) . ?
N3 Re2 2.169(9) . ?
N4 Re2 2.166(9) . ?
O1 S2 1.486(14) . ?
O2 S2 1.431(16) . ?
O3 S2 1.469(9) . ?
O10 Re2 2.253(7) . ?
Re1 S1 2.481(3) . ?
S1 S2 2.045(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.8(12) . . ?
C1 C2 C3 117.8(11) . . ?
C4 C3 C2 119.9(11) . . ?
C3 C4 C5 120.1(12) . . ?
C4 C5 C6 123.6(11) . . ?
N1 C5 C4 120.6(11) . . ?
N1 C5 C6 115.8(10) . . ?
C7 C6 C5 123.0(12) . . ?
N2 C6 C5 115.2(11) . . ?
N2 C6 C7 121.8(11) . . ?
C6 C7 C8 119.3(13) . . ?
C7 C8 C9 118.7(13) . . ?
C10 C9 C8 118.5(13) . . ?
N2 C10 C9 123.2(13) . . ?
O4 C11 Re1 177.6(13) . . ?
O5 C12 Re1 179.8(11) . . ?
O6 C13 Re1 175.5(10) . . ?
N3 C14 C15 123.0(12) . . ?
C16 C15 C14 119.6(12) . . ?
C15 C16 C17 118.7(14) . . ?
C16 C17 C18 120.2(14) . . ?
C17 C18 C19 123.0(12) . . ?
N3 C18 C17 120.2(12) . . ?
N3 C18 C19 116.7(10) . . ?
C20 C19 C18 125.3(11) . . ?
N4 C19 C18 115.1(10) . . ?
N4 C19 C20 119.5(11) . . ?
C21 C20 C19 120.9(12) . . ?
C22 C21 C20 118.4(12) . . ?
C23 C22 C21 119.4(12) . . ?
C22 C23 N4 123.1(12) . . ?
O7 C24 Re2 179.2(11) . . ?
O8 C25 Re2 179.5(13) . . ?
O9 C26 Re2 178.7(10) . . ?
C1 N1 C5 118.8(10) . . ?
C1 N1 Re1 124.7(8) . . ?
C5 N1 Re1 116.6(7) . . ?
C6 N2 Re1 117.0(7) . . ?
C10 N2 C6 118.4(10) . . ?
C10 N2 Re1 124.7(8) . . ?
C14 N3 Re2 125.3(7) . . ?
C18 N3 C14 118.2(10) . . ?
C18 N3 Re2 116.5(7) . . ?
C19 N4 C23 118.5(10) . . ?
C19 N4 Re2 117.1(7) . . ?
C23 N4 Re2 124.4(9) . . ?
C11 Re1 N1 173.0(5) . . ?
C11 Re1 N2 97.7(4) . . ?
C11 Re1 S1 94.8(4) . . ?
C12 Re1 C11 88.5(5) . . ?
C12 Re1 C13 89.1(5) . . ?
C12 Re1 N1 98.2(4) . . ?
C12 Re1 N2 172.9(4) . . ?
C12 Re1 S1 88.4(3) . . ?
C13 Re1 C11 89.5(5) . . ?
C13 Re1 N1 92.4(4) . . ?
C13 Re1 N2 94.4(4) . . ?
C13 Re1 S1 175.0(3) . . ?
N1 Re1 N2 75.5(4) . . ?
N1 Re1 S1 83.7(3) . . ?
N2 Re1 S1 87.7(2) . . ?
C24 Re2 N3 172.4(4) . . ?
C24 Re2 N4 99.0(4) . . ?
C24 Re2 O10 90.0(4) . . ?
C25 Re2 C24 88.5(5) . . ?
C25 Re2 N3 97.8(4) . . ?
C25 Re2 N4 172.1(4) . . ?
C25 Re2 O10 92.9(4) . . ?
C26 Re2 C24 88.6(5) . . ?
C26 Re2 C25 89.0(5) . . ?
C26 Re2 N3 95.7(4) . . ?
C26 Re2 N4 93.6(5) . . ?
C26 Re2 O10 177.6(4) . . ?
N3 Re2 O10 85.6(3) . . ?
N4 Re2 N3 74.6(4) . . ?
N4 Re2 O10 84.8(4) . . ?
S2 S1 Re1 109.65(15) . . ?
O1 S2 S1 106.8(5) . . ?
O2 S2 O1 110.5(8) . . ?
O2 S2 O3 114.0(6) . . ?
O2 S2 S1 107.8(5) . . ?
O3 S2 O1 109.1(7) . . ?
O3 S2 S1 108.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.878(19)
2 0.122(19)

