# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cpd3a
_database_code_depnum_ccdc_archive 'CCDC 735414'
loop_
_audit_author_name
_audit_author_address
'Jing-Yun Wu'
;National Chi Nan University
Taiwan
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H72 N8 O20 Re4'
_chemical_formula_weight         2402.42

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5803(8)
_cell_length_b                   13.1966(8)
_cell_length_c                   16.1427(11)
_cell_angle_alpha                67.950(2)
_cell_angle_beta                 79.118(2)
_cell_angle_gamma                70.650(2)
_cell_volume                     2151.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      25.05

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    5.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Bruker SADABS, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27439
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7534
_reflns_number_gt                5808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+2.8485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7534
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re -0.02207(2) 0.47092(2) 0.275111(17) 0.03852(9) Uani 1 1 d . . .
Re2 Re -0.27182(2) 0.10911(2) 0.803750(16) 0.03838(9) Uani 1 1 d . . .
O1 O -0.1135(6) 0.7185(5) 0.1566(4) 0.092(2) Uani 1 1 d . . .
O2 O 0.2137(5) 0.4666(4) 0.1522(4) 0.0705(16) Uani 1 1 d . . .
O3 O 0.0951(7) 0.5511(6) 0.3833(5) 0.108(2) Uani 1 1 d . . .
O4 O -0.4834(7) 0.1597(6) 0.9398(4) 0.115(3) Uani 1 1 d . . .
O5 O -0.1455(6) -0.0899(5) 0.9606(4) 0.0821(18) Uani 1 1 d . . .
O6 O -0.1510(7) 0.2513(6) 0.8508(5) 0.107(2) Uani 1 1 d . . .
O7 O -0.1807(4) 0.4808(3) 0.3619(3) 0.0431(11) Uani 1 1 d . . .
O8 O 0.0209(4) 0.2977(3) 0.3644(3) 0.0403(10) Uani 1 1 d . . .
O9 O -0.1333(4) 0.0708(3) 0.7050(3) 0.0415(10) Uani 1 1 d . . .
O10 O -0.3396(4) 0.2518(3) 0.6937(3) 0.0417(10) Uani 1 1 d . . .
N1 N -0.1212(5) 0.4165(4) 0.2001(3) 0.0393(12) Uani 1 1 d . . .
N2 N -0.1607(5) 0.3443(4) 0.1079(4) 0.0493(14) Uani 1 1 d . . .
N3 N 0.3717(4) -0.0257(4) 0.2437(3) 0.0385(12) Uani 1 1 d . . .
N4 N 0.4203(5) 0.1058(5) 0.2750(4) 0.0501(14) Uani 1 1 d . . .
C1 C -0.0778(7) 0.6247(6) 0.2016(5) 0.0562(19) Uani 1 1 d . . .
C2 C 0.1247(7) 0.4644(5) 0.1980(5) 0.0486(17) Uani 1 1 d . . .
C3 C 0.0534(7) 0.5191(6) 0.3429(5) 0.059(2) Uani 1 1 d . . .
C4 C -0.4037(8) 0.1414(6) 0.8873(5) 0.065(2) Uani 1 1 d . . .
C5 C -0.1964(7) -0.0182(6) 0.9009(5) 0.0569(19) Uani 1 1 d . . .
C6 C -0.1936(7) 0.1959(7) 0.8327(5) 0.062(2) Uani 1 1 d . . .
C7 C -0.2054(5) 0.4152(5) 0.4404(4) 0.0360(14) Uani 1 1 d . . .
C8 C -0.1341(5) 0.3040(5) 0.4863(4) 0.0322(13) Uani 1 1 d . . .
C9 C -0.0234(5) 0.2515(5) 0.4438(4) 0.0345(14) Uani 1 1 d . . .
C10 C 0.0468(5) 0.1345(5) 0.4926(4) 0.0307(13) Uani 1 1 d . . .
C11 C 0.1519(5) 0.0786(5) 0.4525(4) 0.0429(16) Uani 1 1 d . . .
H11 H 0.1779 0.1153 0.3940 0.051 Uiso 1 1 calc R . .
C12 C 0.2191(6) -0.0316(5) 0.4983(5) 0.0438(16) Uani 1 1 d . . .
H12 H 0.2898 -0.0680 0.4706 0.053 Uiso 1 1 calc R . .
C13 C 0.1807(6) -0.0867(5) 0.5848(5) 0.0426(16) Uani 1 1 d . . .
H13 H 0.2252 -0.1609 0.6152 0.051 Uiso 1 1 calc R . .
C14 C 0.0777(5) -0.0330(5) 0.6264(4) 0.0395(15) Uani 1 1 d . . .
H14 H 0.0538 -0.0704 0.6854 0.047 Uiso 1 1 calc R . .
C15 C 0.0076(5) 0.0781(5) 0.5808(4) 0.0334(14) Uani 1 1 d . . .
C16 C -0.1052(5) 0.1317(5) 0.6243(4) 0.0330(14) Uani 1 1 d . . .
C17 C -0.1766(5) 0.2428(5) 0.5772(4) 0.0317(13) Uani 1 1 d . . .
C18 C -0.2902(5) 0.2946(5) 0.6163(4) 0.0369(14) Uani 1 1 d . . .
C19 C -0.3593(6) 0.4065(5) 0.5657(5) 0.0461(17) Uani 1 1 d . . .
H19 H -0.4350 0.4399 0.5903 0.055 Uiso 1 1 calc R . .
C20 C -0.3186(6) 0.4644(5) 0.4844(5) 0.0476(17) Uani 1 1 d . . .
H20 H -0.3646 0.5386 0.4554 0.057 Uiso 1 1 calc R . .
C21 C 0.0582(6) 0.3039(5) 0.1279(4) 0.0396(15) Uani 1 1 d . . .
C22 C 0.1329(5) 0.2191(5) 0.1920(4) 0.0347(14) Uani 1 1 d . . .
H22 H 0.1000 0.1896 0.2501 0.042 Uiso 1 1 calc R . .
C23 C 0.2574(6) 0.1775(5) 0.1699(4) 0.0390(15) Uani 1 1 d . . .
C24 C 0.3062(6) 0.2240(6) 0.0843(5) 0.0542(19) Uani 1 1 d . . .
H24 H 0.3900 0.1988 0.0698 0.065 Uiso 1 1 calc R . .
C25 C 0.2308(8) 0.3074(6) 0.0203(5) 0.067(2) Uani 1 1 d . . .
H25 H 0.2635 0.3373 -0.0377 0.080 Uiso 1 1 calc R . .
C26 C 0.1066(7) 0.3471(6) 0.0417(5) 0.0562(19) Uani 1 1 d . . .
H26 H 0.0559 0.4029 -0.0020 0.067 Uiso 1 1 calc R . .
C27 C -0.0741(6) 0.3521(5) 0.1487(4) 0.0389(15) Uani 1 1 d . . .
C28 C -0.2487(6) 0.4557(5) 0.1899(4) 0.0418(15) Uani 1 1 d . . .
C29 C -0.3436(6) 0.5333(6) 0.2223(5) 0.0509(17) Uani 1 1 d . . .
H29 H -0.3285 0.5662 0.2595 0.061 Uiso 1 1 calc R . .
C30 C -0.4626(7) 0.5596(7) 0.1964(5) 0.065(2) Uani 1 1 d . . .
H30 H -0.5273 0.6110 0.2166 0.078 Uiso 1 1 calc R . .
C31 C -0.4841(7) 0.5109(7) 0.1422(6) 0.071(2) Uani 1 1 d . . .
H31 H -0.5641 0.5286 0.1276 0.086 Uiso 1 1 calc R . .
C32 C -0.3913(7) 0.4358(7) 0.1079(6) 0.066(2) Uani 1 1 d . . .
H32 H -0.4072 0.4037 0.0704 0.079 Uiso 1 1 calc R . .
C33 C -0.2732(6) 0.4108(6) 0.1325(5) 0.0502(17) Uani 1 1 d . . .
C34 C -0.1437(7) 0.2703(6) 0.0551(6) 0.071(2) Uani 1 1 d . . .
H34A H -0.0604 0.2544 0.0282 0.085 Uiso 1 1 calc R . .
H34B H -0.1997 0.3070 0.0077 0.085 Uiso 1 1 calc R . .
C35 C -0.1713(9) 0.1547(9) 0.1225(7) 0.100 Uiso 1 1 d . . .
H35A H -0.1007 0.1091 0.1573 0.120 Uiso 1 1 calc R . .
H35B H -0.2402 0.1741 0.1639 0.120 Uiso 1 1 calc R . .
C36 C -0.1972(10) 0.0880(9) 0.0839(7) 0.100 Uiso 1 1 d . . .
H36A H -0.2494 0.1393 0.0357 0.120 Uiso 1 1 calc R . .
H36B H -0.1206 0.0520 0.0564 0.120 Uiso 1 1 calc R . .
C37 C -0.2518(9) 0.0037(9) 0.1345(7) 0.100 Uiso 1 1 d . . .
H37A H -0.2022 -0.0491 0.1829 0.150 Uiso 1 1 calc R . .
H37B H -0.2597 -0.0358 0.0975 0.150 Uiso 1 1 calc R . .
H37C H -0.3317 0.0373 0.1583 0.150 Uiso 1 1 calc R . .
C38 C 0.3439(6) 0.0847(5) 0.2326(4) 0.0398(15) Uani 1 1 d . . .
C39 C 0.4758(6) -0.0798(6) 0.2941(4) 0.0438(16) Uani 1 1 d . . .
C40 C 0.5560(6) -0.1906(6) 0.3155(5) 0.058(2) Uani 1 1 d . . .
H40 H 0.5410 -0.2462 0.3002 0.070 Uiso 1 1 calc R . .
C41 C 0.6559(7) -0.2146(7) 0.3592(6) 0.067(2) Uani 1 1 d . . .
H41 H 0.7105 -0.2875 0.3731 0.080 Uiso 1 1 calc R . .
C42 C 0.6795(7) -0.1329(8) 0.3838(6) 0.077(3) Uani 1 1 d . . .
H42 H 0.7484 -0.1530 0.4147 0.092 Uiso 1 1 calc R . .
C43 C 0.6028(7) -0.0236(7) 0.3632(6) 0.070(2) Uani 1 1 d . . .
H43 H 0.6171 0.0305 0.3807 0.084 Uiso 1 1 calc R . .
C44 C 0.5030(6) 0.0028(6) 0.3152(5) 0.0504(17) Uani 1 1 d . . .
C45 C 0.4216(7) 0.2167(6) 0.2742(5) 0.061(2) Uani 1 1 d . . .
H45A H 0.3813 0.2758 0.2224 0.073 Uiso 1 1 calc R . .
H45B H 0.5061 0.2182 0.2678 0.073 Uiso 1 1 calc R . .
C46 C 0.3587(7) 0.2433(7) 0.3578(6) 0.069(2) Uani 1 1 d . . .
H46A H 0.2707 0.2646 0.3546 0.083 Uiso 1 1 calc R . .
H46B H 0.3805 0.1744 0.4093 0.083 Uiso 1 1 calc R . .
C47 C 0.3892(7) 0.3361(7) 0.3730(6) 0.071(2) Uani 1 1 d . . .
H47A H 0.3752 0.4027 0.3192 0.086 Uiso 1 1 calc R . .
H47B H 0.3332 0.3565 0.4209 0.086 Uiso 1 1 calc R . .
C48 C 0.5123(8) 0.3083(7) 0.3957(7) 0.091(3) Uani 1 1 d . . .
H48A H 0.5283 0.2410 0.4478 0.136 Uiso 1 1 calc R . .
H48B H 0.5224 0.3706 0.4078 0.136 Uiso 1 1 calc R . .
H48C H 0.5686 0.2948 0.3465 0.136 Uiso 1 1 calc R . .


_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 C1 1.885(8) . ?
Re1 C3 1.901(8) . ?
Re1 C2 1.905(8) . ?
Re1 O7 2.088(4) . ?
Re1 O8 2.144(4) . ?
Re1 N1 2.241(5) . ?
Re2 C4 1.885(8) . ?
Re2 C6 1.898(8) . ?
Re2 C5 1.900(8) . ?
Re2 O10 2.086(4) . ?
Re2 O9 2.115(4) . ?
Re2 N3 2.224(5) 2_556 ?
O1 C1 1.154(8) . ?
O2 C2 1.152(8) . ?
O3 C3 1.139(9) . ?
O4 C4 1.158(9) . ?
O5 C5 1.154(8) . ?
O6 C6 1.147(9) . ?
O7 C7 1.281(7) . ?
O8 C9 1.285(7) . ?
O9 C16 1.295(7) . ?
O10 C18 1.274(7) . ?
N1 C27 1.326(7) . ?
N1 C28 1.413(8) . ?
N2 C27 1.349(8) . ?
N2 C33 1.390(8) . ?
N2 C34 1.467(8) . ?
N3 C38 1.332(7) . ?
N3 C39 1.410(8) . ?
N3 Re2 2.224(5) 2_556 ?
N4 C38 1.366(8) . ?
N4 C44 1.376(8) . ?
N4 C45 1.464(8) . ?
C7 C8 1.413(8) . ?
C7 C20 1.441(8) . ?
C8 C9 1.424(8) . ?
C8 C17 1.466(8) . ?
C9 C10 1.471(8) . ?
C10 C11 1.382(8) . ?
C10 C15 1.404(8) . ?
C11 C12 1.388(8) . ?
C12 C13 1.376(9) . ?
C13 C14 1.368(8) . ?
C14 C15 1.406(8) . ?
C15 C16 1.454(8) . ?
C16 C17 1.418(8) . ?
C17 C18 1.418(8) . ?
C18 C19 1.430(8) . ?
C19 C20 1.334(9) . ?
C21 C26 1.377(9) . ?
C21 C22 1.378(8) . ?
C21 C27 1.478(8) . ?
C22 C23 1.392(8) . ?
C23 C24 1.380(9) . ?
C23 C38 1.472(9) . ?
C24 C25 1.375(10) . ?
C25 C26 1.382(10) . ?
C28 C33 1.383(9) . ?
C28 C29 1.404(9) . ?
C29 C30 1.409(10) . ?
C30 C31 1.361(11) . ?
C31 C32 1.388(11) . ?
C32 C33 1.395(10) . ?
C34 C35 1.599(12) . ?
C35 C36 1.381(12) . ?
C36 C37 1.376(12) . ?
C39 C44 1.396(9) . ?
C39 C40 1.401(9) . ?
C40 C41 1.354(10) . ?
C41 C42 1.397(11) . ?
C42 C43 1.372(11) . ?
C43 C44 1.388(10) . ?
C45 C46 1.514(10) . ?
C46 C47 1.492(10) . ?
C47 C48 1.431(10) . ?

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
C1 Re1 C3 88.4(3) . . ?
C1 Re1 C2 86.4(3) . . ?
C3 Re1 C2 86.6(3) . . ?
C1 Re1 O7 93.3(3) . . ?
C3 Re1 O7 91.5(3) . . ?
C2 Re1 O7 178.1(2) . . ?
C1 Re1 O8 173.8(2) . . ?
C3 Re1 O8 93.6(3) . . ?
C2 Re1 O8 99.7(2) . . ?
O7 Re1 O8 80.75(15) . . ?
C1 Re1 N1 91.3(3) . . ?
C3 Re1 N1 176.7(3) . . ?
C2 Re1 N1 96.7(2) . . ?
O7 Re1 N1 85.25(17) . . ?
O8 Re1 N1 86.42(17) . . ?
C4 Re2 C6 89.5(4) . . ?
C4 Re2 C5 86.6(3) . . ?
C6 Re2 C5 87.6(3) . . ?
C4 Re2 O10 97.0(3) . . ?
C6 Re2 O10 88.9(3) . . ?
C5 Re2 O10 174.9(3) . . ?
C4 Re2 O9 175.6(3) . . ?
C6 Re2 O9 94.6(3) . . ?
C5 Re2 O9 95.3(2) . . ?
O10 Re2 O9 81.39(16) . . ?
C4 Re2 N3 91.3(3) . 2_556 ?
C6 Re2 N3 173.3(3) . 2_556 ?
C5 Re2 N3 99.1(3) . 2_556 ?
O10 Re2 N3 84.37(17) . 2_556 ?
O9 Re2 N3 84.47(17) . 2_556 ?
C7 O7 Re1 132.1(4) . . ?
C9 O8 Re1 131.5(4) . . ?
C16 O9 Re2 132.2(3) . . ?
C18 O10 Re2 132.0(4) . . ?
C27 N1 C28 105.2(5) . . ?
C27 N1 Re1 128.4(4) . . ?
C28 N1 Re1 126.0(4) . . ?
C27 N2 C33 107.4(5) . . ?
C27 N2 C34 127.1(6) . . ?
C33 N2 C34 125.1(6) . . ?
C38 N3 C39 105.9(5) . . ?
C38 N3 Re2 127.3(4) . 2_556 ?
C39 N3 Re2 126.9(4) . 2_556 ?
C38 N4 C44 107.1(5) . . ?
C38 N4 C45 127.5(6) . . ?
C44 N4 C45 125.3(6) . . ?
O1 C1 Re1 179.0(7) . . ?
O2 C2 Re1 175.6(6) . . ?
O3 C3 Re1 177.6(7) . . ?
O4 C4 Re2 178.8(8) . . ?
O5 C5 Re2 174.4(7) . . ?
O6 C6 Re2 177.1(8) . . ?
O7 C7 C8 127.2(5) . . ?
O7 C7 C20 114.1(5) . . ?
C8 C7 C20 118.7(6) . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 C17 119.2(5) . . ?
C9 C8 C17 120.6(5) . . ?
O8 C9 C8 125.2(5) . . ?
O8 C9 C10 116.0(5) . . ?
C8 C9 C10 118.8(5) . . ?
C11 C10 C15 119.1(5) . . ?
C11 C10 C9 120.7(6) . . ?
C15 C10 C9 120.2(5) . . ?
C10 C11 C12 121.0(6) . . ?
C13 C12 C11 119.8(6) . . ?
C14 C13 C12 120.4(6) . . ?
C13 C14 C15 120.6(6) . . ?
C10 C15 C14 119.0(5) . . ?
C10 C15 C16 121.0(5) . . ?
C14 C15 C16 119.9(6) . . ?
O9 C16 C17 124.8(5) . . ?
O9 C16 C15 115.6(5) . . ?
C17 C16 C15 119.6(6) . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 C8 119.7(5) . . ?
C18 C17 C8 119.5(5) . . ?
O10 C18 C17 126.7(5) . . ?
O10 C18 C19 114.7(5) . . ?
C17 C18 C19 118.5(6) . . ?
C20 C19 C18 122.1(6) . . ?
C19 C20 C7 121.8(6) . . ?
C26 C21 C22 120.0(6) . . ?
C26 C21 C27 118.1(6) . . ?
C22 C21 C27 121.9(6) . . ?
C21 C22 C23 120.0(6) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 C38 116.2(6) . . ?
C22 C23 C38 124.2(6) . . ?
C25 C24 C23 119.9(6) . . ?
C24 C25 C26 120.4(7) . . ?
C21 C26 C25 119.9(7) . . ?
N1 C27 N2 112.5(5) . . ?
N1 C27 C21 125.5(5) . . ?
N2 C27 C21 121.7(5) . . ?
C33 C28 C29 120.0(6) . . ?
C33 C28 N1 108.8(5) . . ?
C29 C28 N1 131.1(6) . . ?
C28 C29 C30 117.5(7) . . ?
C31 C30 C29 120.9(7) . . ?
C30 C31 C32 122.5(7) . . ?
C31 C32 C33 116.7(7) . . ?
C28 C33 N2 106.1(6) . . ?
C28 C33 C32 122.3(7) . . ?
N2 C33 C32 131.6(7) . . ?
N2 C34 C35 107.0(7) . . ?
C36 C35 C34 116.3(9) . . ?
C37 C36 C35 120.8(10) . . ?
N3 C38 N4 111.9(5) . . ?
N3 C38 C23 125.4(6) . . ?
N4 C38 C23 121.9(5) . . ?
C44 C39 C40 119.6(6) . . ?
C44 C39 N3 108.0(6) . . ?
C40 C39 N3 132.0(6) . . ?
C41 C40 C39 118.1(7) . . ?
C40 C41 C42 122.0(7) . . ?
C43 C42 C41 121.1(7) . . ?
C42 C43 C44 117.3(8) . . ?
N4 C44 C43 131.0(7) . . ?
N4 C44 C39 107.1(6) . . ?
C43 C44 C39 121.8(7) . . ?
N4 C45 C46 113.4(6) . . ?
C47 C46 C45 115.1(7) . . ?
C48 C47 C46 115.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_ic13097
_database_code_depnum_ccdc_archive 'CCDC 2213987'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H96 N8 O22 Re4'
_chemical_formula_weight         2710.81

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.7647(9)
_cell_length_b                   14.9159(8)
_cell_length_c                   22.4345(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.6310(10)
_cell_angle_gamma                90
_cell_volume                     5275.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             2660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    4.651
_shelx_estimated_absorpt_T_min   0.184
_shelx_estimated_absorpt_T_max   0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31715
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9289
_reflns_number_gt                7836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+97.8744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     716
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1887
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.72274(4) 0.45112(4) 1.09960(2) 0.04838(18) Uani 1 1 d . . . . .
Re2 Re 1.19497(5) 0.19089(4) 1.09763(3) 0.0641(2) Uani 1 1 d . U . . .
O1 O 0.5876(8) 0.3184(8) 1.1393(5) 0.077(3) Uani 1 1 d . . . . .
O2 O 0.5967(7) 0.5980(8) 1.1300(5) 0.065(3) Uani 1 1 d . . . . .
O3 O 0.7673(8) 0.4659(9) 1.2311(5) 0.086(4) Uani 1 1 d . . . . .
O4 O 1.1624(12) 0.2136(12) 1.2295(7) 0.134(6) Uani 1 1 d . U . . .
O5 O 1.3796(10) 0.2306(10) 1.1268(6) 0.098(4) Uani 1 1 d . . . . .
O6 O 1.2288(11) -0.0048(8) 1.1247(7) 0.116(5) Uani 1 1 d . . . . .
O7 O 0.8135(7) 0.3516(6) 1.0818(5) 0.061(3) Uani 1 1 d . . . . .
O8 O 0.8257(7) 0.5353(6) 1.0728(4) 0.055(2) Uani 1 1 d . . . . .
O9 O 1.1691(7) 0.4947(7) 1.0832(5) 0.061(3) Uani 1 1 d . . . . .
H9 H 1.191228 0.537050 1.064275 0.092 Uiso 1 1 calc R U . . .
O10 O 1.1545(7) 0.3291(6) 1.0776(4) 0.053(2) Uani 1 1 d . . . . .
O11 O 1.0648(7) 0.1828(6) 1.0751(5) 0.067(2) Uani 1 1 d . U . . .
N1 N 0.6860(9) 0.4356(7) 1.0044(5) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.6270(10) 0.4618(9) 0.9141(5) 0.075(4) Uani 1 1 d . . . . .
N3 N 1.2150(9) 0.1641(7) 1.0022(6) 0.063(3) Uani 1 1 d . . . . .
N4 N 1.2716(9) 0.1567(8) 0.9121(6) 0.067(4) Uani 1 1 d . . . . .
C1 C 0.6385(10) 0.3686(10) 1.1230(6) 0.056(4) Uani 1 1 d . . . . .
C2 C 0.6433(11) 0.5431(10) 1.1163(6) 0.054(4) Uani 1 1 d . . . . .
C3 C 0.7549(10) 0.4606(10) 1.1814(7) 0.056(4) Uani 1 1 d . . . . .
C4 C 1.1721(14) 0.2058(13) 1.1793(9) 0.088(5) Uani 1 1 d . U . . .
C5 C 1.3113(13) 0.2148(11) 1.1155(7) 0.066(4) Uani 1 1 d . . . . .
C6 C 1.2173(13) 0.0692(10) 1.1151(9) 0.086(6) Uani 1 1 d . . . . .
C7 C 0.8941(11) 0.3535(9) 1.0767(6) 0.055(4) Uani 1 1 d . . . . .
C8 C 0.9431(9) 0.4344(8) 1.0766(5) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.9058(9) 0.5190(9) 1.0763(5) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.9604(9) 0.5997(8) 1.0799(5) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.9246(11) 0.6858(9) 1.0817(7) 0.064(4) Uani 1 1 d . . . . .
H11 H 0.864883 0.693480 1.078584 0.077 Uiso 1 1 calc R U . . .
C12 C 0.9774(13) 0.7593(11) 1.0880(8) 0.076(5) Uani 1 1 d . . . . .
H12 H 0.953170 0.817550 1.089800 0.091 Uiso 1 1 calc R U . . .
C13 C 1.0636(12) 0.7505(10) 1.0918(8) 0.069(5) Uani 1 1 d . . . . .
H13 H 1.098838 0.801741 1.096493 0.083 Uiso 1 1 calc R U . . .
C14 C 1.0985(10) 0.6663(9) 1.0888(6) 0.059(4) Uani 1 1 d . . . . .
H14 H 1.158461 0.659846 1.090775 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0482(10) 0.5901(8) 1.0828(5) 0.047(3) Uani 1 1 d . . . . .
C16 C 1.0863(11) 0.5027(9) 1.0812(5) 0.050(4) Uani 1 1 d . . . . .
C17 C 1.0342(9) 0.4262(8) 1.0773(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 1.0734(10) 0.3403(9) 1.0757(5) 0.051(4) Uani 1 1 d . . . . .
C19 C 1.0217(11) 0.2585(9) 1.0745(6) 0.058(4) Uani 1 1 d . . . . .
C20 C 0.9364(11) 0.2690(9) 1.0738(7) 0.064(4) Uani 1 1 d . . . . .
H20 H 0.902302 0.216618 1.071239 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6881(11) 0.3561(10) 0.9719(7) 0.064(4) Uani 1 1 d . . . . .
C22 C 0.7148(12) 0.2696(10) 0.9866(7) 0.077(6) Uani 1 1 d . . . . .
H22 H 0.736732 0.256509 1.025263 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7086(13) 0.2044(13) 0.9441(9) 0.088(5) Uani 1 1 d . U . . .
H23 H 0.728410 0.145602 0.952831 0.105 Uiso 1 1 calc R U . . .
C24 C 0.6732(14) 0.2232(16) 0.8874(10) 0.100(6) Uani 1 1 d . U . . .
H24 H 0.670512 0.176188 0.858905 0.120 Uiso 1 1 calc R U . . .
C25 C 0.6426(13) 0.3054(15) 0.8714(9) 0.092(6) Uani 1 1 d . U . . .
H25 H 0.616470 0.316247 0.833758 0.110 Uiso 1 1 calc R U . . .
C26 C 0.6525(13) 0.3733(12) 0.9148(7) 0.077(5) Uani 1 1 d . . . . .
C27 C 0.6480(11) 0.4965(10) 0.9688(6) 0.063(4) Uani 1 1 d . . . . .
C28 C 0.6244(11) 0.5887(10) 0.9844(6) 0.056(4) Uani 1 1 d . . . . .
C29 C 0.5407(12) 0.6170(11) 0.9822(7) 0.073(5) Uani 1 1 d . . . . .
H29 H 0.498422 0.575544 0.969614 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5162(12) 0.7021(11) 0.9976(7) 0.071(5) Uani 1 1 d . . . . .
H30 H 0.458187 0.719341 0.996120 0.085 Uiso 1 1 calc R U . . .
C31 C 0.5781(11) 0.7618(11) 1.0150(7) 0.065(4) Uani 1 1 d . . . . .
H31 H 0.562692 0.821523 1.024740 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6615(10) 0.7367(9) 1.0187(6) 0.053(4) Uani 1 1 d . . . . .
C33 C 0.6850(10) 0.6499(9) 1.0028(5) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.742985 0.632817 1.004573 0.058 Uiso 1 1 calc R U . . .
C34 C 1.2726(9) 0.1973(9) 0.9645(6) 0.053(3) Uani 1 1 d . . . . .
C35 C 1.1751(10) 0.0962(9) 0.9710(7) 0.063(4) Uani 1 1 d . . . . .
C36 C 1.1145(11) 0.0356(10) 0.9879(9) 0.080(6) Uani 1 1 d . . . . .
H36 H 1.092130 0.036439 1.027084 0.096 Uiso 1 1 calc R U . . .
C37 C 1.0871(12) -0.0258(12) 0.9470(10) 0.092(7) Uani 1 1 d . . . . .
H37 H 1.045832 -0.068760 0.958434 0.110 Uiso 1 1 calc R U . . .
C38 C 1.1179(13) -0.0277(12) 0.8885(10) 0.093(6) Uani 1 1 d . . . . .
H38 H 1.094741 -0.069169 0.860610 0.112 Uiso 1 1 calc R U . . .
C39 C 1.1805(12) 0.0291(12) 0.8714(9) 0.083(6) Uani 1 1 d . . . . .
H39 H 1.202999 0.027423 0.832320 0.099 Uiso 1 1 calc R U . . .
C40 C 1.2107(11) 0.0910(10) 0.9147(7) 0.068(5) Uani 1 1 d . . . . .
C41 C 0.5885(14) 0.5096(15) 0.8615(8) 0.096(6) Uani 1 1 d . . . . .
H41A H 0.546656 0.469798 0.841646 0.115 Uiso 1 1 calc R U . . .
H41B H 0.558132 0.563632 0.875436 0.115 Uiso 1 1 calc R U . . .
C42 C 0.6514(15) 0.5357(17) 0.8192(9) 0.110(7) Uani 1 1 d . . . . .
H42A H 0.681503 0.481675 0.805026 0.133 Uiso 1 1 calc R U . . .
H42B H 0.693590 0.575129 0.839163 0.133 Uiso 1 1 calc R U . . .
C43 C 0.6119(17) 0.586(2) 0.7648(10) 0.135(11) Uani 1 1 d . . . . .
H43A H 0.583509 0.640984 0.779297 0.162 Uiso 1 1 calc R U . . .
H43B H 0.658196 0.604945 0.738125 0.162 Uiso 1 1 calc R U . . .
C44 C 0.550(2) 0.533(2) 0.7299(13) 0.185(15) Uani 1 1 d . . . . .
H44A H 0.576612 0.477253 0.716539 0.278 Uiso 1 1 calc R U . . .
H44B H 0.531033 0.567712 0.695076 0.278 Uiso 1 1 calc R U . . .
H44C H 0.501029 0.518819 0.754738 0.278 Uiso 1 1 calc R U . . .
C45 C 1.3215(11) 0.1777(12) 0.8599(7) 0.070(5) Uani 1 1 d . . . . .
H45A H 1.339891 0.120998 0.841072 0.083 Uiso 1 1 calc R U . . .
H45B H 1.373072 0.210641 0.872696 0.083 Uiso 1 1 calc R U . . .
C46 C 1.2745(13) 0.2328(13) 0.8145(8) 0.082(6) Uani 1 1 d . . . . .
H46A H 1.256099 0.289685 0.833045 0.099 Uiso 1 1 calc R U . . .
H46B H 1.222995 0.199946 0.801330 0.099 Uiso 1 1 calc R U . . .
C47 C 1.3284(15) 0.2537(16) 0.7605(10) 0.106(7) Uani 1 1 d . U . . .
H47A H 1.377179 0.291275 0.773095 0.127 Uiso 1 1 calc R U . . .
H47B H 1.351100 0.197053 0.744110 0.127 Uiso 1 1 calc R U . . .
C48 C 1.2794(19) 0.3018(18) 0.7125(12) 0.136(9) Uani 1 1 d . U . . .
H48A H 1.224976 0.271446 0.705787 0.204 Uiso 1 1 calc R U . . .
H48B H 1.311980 0.301395 0.675563 0.204 Uiso 1 1 calc R U . . .
H48C H 1.269204 0.363821 0.724855 0.204 Uiso 1 1 calc R U . . .
C49 C 1.0035(19) 0.572(2) 1.2431(13) 0.137(9) Uani 1 1 d D U . . .
C50 C 1.084(2) 0.612(2) 1.2465(13) 0.150(11) Uani 1 1 d D U . . .
H50 H 1.096681 0.674287 1.247458 0.180 Uiso 1 1 calc R U . . .
C51 C 1.1398(19) 0.544(2) 1.2482(13) 0.144(10) Uani 1 1 d D U . . .
H51 H 1.197023 0.563262 1.252310 0.173 Uiso 1 1 calc R U . . .
C52 C 1.1310(19) 0.453(2) 1.2453(12) 0.133(9) Uani 1 1 d D U . . .
H52 H 1.178587 0.414322 1.245696 0.159 Uiso 1 1 calc R U . . .
C53 C 1.0499(17) 0.4222(19) 1.2418(11) 0.126(8) Uani 1 1 d D U . . .
H53 H 1.036819 0.360035 1.241889 0.151 Uiso 1 1 calc R U . . .
C54 C 0.9864(17) 0.490(2) 1.2381(12) 0.133(9) Uani 1 1 d D U . . .
H54 H 0.929097 0.472011 1.231740 0.159 Uiso 1 1 calc R U . . .
C55 C 0.946(2) 0.652(2) 1.2474(17) 0.210(14) Uani 1 1 d D U . . .
H55A H 0.919557 0.652985 1.286647 0.315 Uiso 1 1 calc R U . . .
H55B H 0.902415 0.648819 1.216260 0.315 Uiso 1 1 calc R U . . .
H55C H 0.979583 0.707144 1.242247 0.315 Uiso 1 1 calc R U . . .
C56 C 0.478(3) 0.979(4) 0.9690(17) 0.120(16) Uani 0.5 1 d D U P A 1
C57 C 0.564(3) 0.996(5) 0.960(2) 0.12(2) Uani 0.5 1 d D U P A 1
H57A H 0.596089 0.992167 0.923752 0.145 Uiso 0.5 1 d R U P A 1
C58 C 0.596(2) 1.020(3) 1.013(2) 0.104(14) Uani 0.5 1 d D U P A 1
H58A H 0.656776 1.022557 1.016019 0.125 Uiso 0.5 1 d R U P A 1
C59 C 0.560(3) 1.040(6) 1.066(2) 0.16(3) Uani 0.5 1 d D U P A 1
H59A H 0.590177 1.069427 1.098352 0.186 Uiso 0.5 1 d R U P A 1
C60 C 0.477(3) 1.019(4) 1.0706(17) 0.128(18) Uani 0.5 1 d D U P A 1
H60A H 0.446576 1.020575 1.107498 0.153 Uiso 0.5 1 d R U P A 1
C61 C 0.436(2) 0.991(4) 1.016(2) 0.087(13) Uani 0.5 1 d D U P A 1
H61A H 0.376290 0.981386 1.014977 0.105 Uiso 0.5 1 d R U P A 1
C62 C 0.448(4) 0.954(7) 0.907(2) 0.21(4) Uani 0.5 1 d D U P A 1
H62A H 0.388645 0.942006 0.911393 0.315 Uiso 0.5 1 d R U P A 1
H62B H 0.455905 1.002695 0.879953 0.315 Uiso 0.5 1 d R U P A 1
H62C H 0.476275 0.901616 0.892821 0.315 Uiso 0.5 1 d 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 C1 1.890(15) . ?
Re1 C2 1.898(18) . ?
Re1 C3 1.905(16) . ?
Re1 O7 2.104(11) . ?
Re1 O8 2.143(9) . ?
Re1 N1 2.218(12) . ?
Re2 C4 1.88(2) . ?
Re2 C6 1.890(15) . ?
Re2 C5 1.91(2) . ?
Re2 O11 2.111(12) . ?
Re2 O10 2.202(9) . ?
Re2 N3 2.205(12) . ?
O1 C1 1.160(17) . ?
O2 C2 1.144(18) . ?
O3 C3 1.132(17) . ?
O4 C4 1.14(2) . ?
O5 C5 1.13(2) . ?
O6 C6 1.138(18) . ?
O7 C7 1.276(18) . ?
O8 C9 1.289(17) . ?
O9 C16 1.310(18) . ?
O10 C18 1.290(18) . ?
O11 C19 1.318(17) . ?
N1 C27 1.35(2) . ?
N1 C21 1.393(17) . ?
N2 C27 1.368(18) . ?
N2 C26 1.38(2) . ?
N2 C41 1.50(2) . ?
N3 C34 1.343(17) . ?
N3 C35 1.378(18) . ?
N4 C34 1.322(18) . ?
N4 C40 1.373(18) . ?
N4 C45 1.452(18) . ?
C7 C20 1.43(2) . ?
C7 C8 1.433(18) . ?
C8 C9 1.393(18) . ?
C8 C17 1.44(2) . ?
C9 C10 1.480(17) . ?
C10 C15 1.39(2) . ?
C10 C11 1.404(19) . ?
C11 C12 1.38(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.391(18) . ?
C15 C16 1.436(19) . ?
C16 C17 1.410(18) . ?
C17 C18 1.423(19) . ?
C18 C19 1.468(19) . ?
C19 C20 1.35(2) . ?
C21 C22 1.39(2) . ?
C21 C26 1.42(2) . ?
C22 C23 1.36(2) . ?
C23 C24 1.41(3) . ?
C24 C25 1.36(3) . ?
C25 C26 1.41(2) . ?
C27 C28 1.47(2) . ?
C28 C33 1.381(19) . ?
C28 C29 1.39(2) . ?
C29 C30 1.37(2) . ?
C30 C31 1.37(2) . ?
C31 C32 1.37(2) . ?
C32 C33 1.393(19) . ?
C32 C34 1.477(19) 3_767 ?
C35 C36 1.37(2) . ?
C35 C40 1.39(2) . ?
C36 C37 1.36(2) . ?
C37 C38 1.40(3) . ?
C38 C39 1.36(2) . ?
C39 C40 1.42(2) . ?
C41 C42 1.43(3) . ?
C42 C43 1.56(3) . ?
C43 C44 1.48(4) . ?
C45 C46 1.50(3) . ?
C46 C47 1.52(3) . ?
C47 C48 1.50(3) . ?
C49 C54 1.27(3) . ?
C49 C50 1.40(3) . ?
C49 C55 1.497(9) . ?
C50 C51 1.34(3) . ?
C51 C52 1.36(3) . ?
C52 C53 1.36(3) . ?
C53 C54 1.42(3) . ?
C56 C59 1.03(6) 3_677 ?
C56 C60 1.14(6) 3_677 ?
C56 C58 1.24(6) 3_677 ?
C56 C61 1.27(3) . ?
C56 C57 1.40(4) . ?
C56 C61 1.45(6) 3_677 ?
C56 C62 1.500(9) . ?
C56 C56 1.67(7) 3_677 ?
C56 C57 1.78(7) 3_677 ?
C57 C61 0.56(6) 3_677 ?
C57 C60 0.96(5) 3_677 ?
C57 C58 1.34(4) . ?
C58 C61 0.85(5) 3_677 ?
C58 C59 1.35(4) . ?
C58 C62 1.95(7) 3_677 ?
C59 C62 0.61(7) 3_677 ?
C59 C60 1.36(4) . ?
C59 C61 1.91(6) 3_677 ?
C60 C62 1.34(7) 3_677 ?
C60 C61 1.43(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
C1 Re1 C2 87.0(6) . . ?
C1 Re1 C3 87.8(6) . . ?
C2 Re1 C3 85.7(6) . . ?
C1 Re1 O7 94.3(5) . . ?
C2 Re1 O7 178.4(5) . . ?
C3 Re1 O7 93.5(6) . . ?
C1 Re1 O8 175.1(5) . . ?
C2 Re1 O8 97.8(5) . . ?
C3 Re1 O8 91.9(5) . . ?
O7 Re1 O8 80.9(4) . . ?
C1 Re1 N1 91.3(5) . . ?
C2 Re1 N1 95.7(5) . . ?
C3 Re1 N1 178.2(5) . . ?
O7 Re1 N1 85.1(5) . . ?
O8 Re1 N1 89.0(4) . . ?
C4 Re2 C6 87.1(8) . . ?
C4 Re2 C5 88.2(8) . . ?
C6 Re2 C5 87.7(8) . . ?
C4 Re2 O11 92.5(7) . . ?
C6 Re2 O11 100.0(7) . . ?
C5 Re2 O11 172.3(6) . . ?
C4 Re2 O10 91.7(6) . . ?
C6 Re2 O10 173.9(7) . . ?
C5 Re2 O10 98.3(6) . . ?
O11 Re2 O10 74.1(4) . . ?
C4 Re2 N3 175.4(7) . . ?
C6 Re2 N3 89.9(7) . . ?
C5 Re2 N3 95.2(6) . . ?
O11 Re2 N3 84.6(5) . . ?
O10 Re2 N3 90.9(4) . . ?
C7 O7 Re1 132.9(9) . . ?
C9 O8 Re1 128.1(8) . . ?
C18 O10 Re2 114.4(8) . . ?
C19 O11 Re2 117.0(10) . . ?
C27 N1 C21 106.0(12) . . ?
C27 N1 Re1 127.7(9) . . ?
C21 N1 Re1 125.9(11) . . ?
C27 N2 C26 106.5(14) . . ?
C27 N2 C41 128.1(16) . . ?
C26 N2 C41 125.3(14) . . ?
C34 N3 C35 105.1(12) . . ?
C34 N3 Re2 130.5(10) . . ?
C35 N3 Re2 123.8(9) . . ?
C34 N4 C40 107.0(12) . . ?
C34 N4 C45 128.0(13) . . ?
C40 N4 C45 124.9(13) . . ?
O1 C1 Re1 177.7(13) . . ?
O2 C2 Re1 175.8(13) . . ?
O3 C3 Re1 174.5(14) . . ?
O4 C4 Re2 176(2) . . ?
O5 C5 Re2 178.4(18) . . ?
O6 C6 Re2 178(2) . . ?
O7 C7 C20 116.8(13) . . ?
O7 C7 C8 123.8(13) . . ?
C20 C7 C8 119.4(14) . . ?
C9 C8 C7 122.4(14) . . ?
C9 C8 C17 119.9(11) . . ?
C7 C8 C17 117.8(12) . . ?
O8 C9 C8 125.8(12) . . ?
O8 C9 C10 114.8(12) . . ?
C8 C9 C10 119.4(13) . . ?
C15 C10 C11 119.5(13) . . ?
C15 C10 C9 119.8(12) . . ?
C11 C10 C9 120.8(14) . . ?
C12 C11 C10 119.1(16) . . ?
C13 C12 C11 121.8(16) . . ?
C12 C13 C14 118.9(15) . . ?
C13 C14 C15 121.5(15) . . ?
C14 C15 C10 119.2(13) . . ?
C14 C15 C16 120.3(14) . . ?
C10 C15 C16 120.5(12) . . ?
O9 C16 C17 120.5(13) . . ?
O9 C16 C15 120.0(12) . . ?
C17 C16 C15 119.5(14) . . ?
C16 C17 C18 118.5(14) . . ?
C16 C17 C8 120.8(12) . . ?
C18 C17 C8 120.6(12) . . ?
O10 C18 C17 123.2(12) . . ?
O10 C18 C19 116.3(13) . . ?
C17 C18 C19 120.5(14) . . ?
O11 C19 C20 127.8(13) . . ?
O11 C19 C18 115.2(14) . . ?
C20 C19 C18 117.0(14) . . ?
C19 C20 C7 124.5(13) . . ?
N1 C21 C22 132.2(15) . . ?
N1 C21 C26 108.0(15) . . ?
C22 C21 C26 119.8(14) . . ?
C23 C22 C21 118.3(18) . . ?
C22 C23 C24 121(2) . . ?
C25 C24 C23 123(2) . . ?
C24 C25 C26 115(2) . . ?
N2 C26 C25 130.4(18) . . ?
N2 C26 C21 107.2(13) . . ?
C25 C26 C21 122.2(18) . . ?
N1 C27 N2 112.3(14) . . ?
N1 C27 C28 127.0(13) . . ?
N2 C27 C28 120.6(16) . . ?
C33 C28 C29 117.6(15) . . ?
C33 C28 C27 121.0(15) . . ?
C29 C28 C27 121.4(14) . . ?
C30 C29 C28 122.9(16) . . ?
C29 C30 C31 118.0(18) . . ?
C32 C31 C30 121.3(16) . . ?
C31 C32 C33 119.7(14) . . ?
C31 C32 C34 120.3(14) . 3_767 ?
C33 C32 C34 119.8(14) . 3_767 ?
C28 C33 C32 120.4(15) . . ?
N4 C34 N3 112.9(12) . . ?
N4 C34 C32 122.4(12) . 3_767 ?
N3 C34 C32 124.3(13) . 3_767 ?
C36 C35 N3 131.3(15) . . ?
C36 C35 C40 120.2(14) . . ?
N3 C35 C40 108.4(12) . . ?
C37 C36 C35 118.2(17) . . ?
C36 C37 C38 122.2(16) . . ?
C39 C38 C37 120.7(17) . . ?
C38 C39 C40 116.9(17) . . ?
N4 C40 C35 106.7(12) . . ?
N4 C40 C39 131.7(15) . . ?
C35 C40 C39 121.5(15) . . ?
C42 C41 N2 111.9(19) . . ?
C41 C42 C43 112(2) . . ?
C44 C43 C42 115(3) . . ?
N4 C45 C46 113.5(14) . . ?
C45 C46 C47 112.2(17) . . ?
C48 C47 C46 112(2) . . ?
C54 C49 C50 127(3) . . ?
C54 C49 C55 131(3) . . ?
C50 C49 C55 102(3) . . ?
C51 C50 C49 106(3) . . ?
C50 C51 C52 133(3) . . ?
C51 C52 C53 116(3) . . ?
C52 C53 C54 115(3) . . ?
C49 C54 C53 122(3) . . ?
C59 C56 C60 77(4) 3_677 3_677 ?
C59 C56 C58 72(4) 3_677 3_677 ?
C60 C56 C58 148(5) 3_677 3_677 ?
C59 C56 C61 112(5) 3_677 . ?
C60 C56 C61 167(5) 3_677 . ?
C58 C56 C61 40(3) 3_677 . ?
C59 C56 C57 120(5) 3_677 . ?
C60 C56 C57 43(3) 3_677 . ?
C58 C56 C57 165(4) 3_677 . ?
C61 C56 C57 127(3) . . ?
C59 C56 C61 143(6) 3_677 3_677 ?
C60 C56 C61 65(3) 3_677 3_677 ?
C58 C56 C61 143(5) 3_677 3_677 ?
C61 C56 C61 105(3) . 3_677 ?
C57 C56 C61 23(3) . 3_677 ?
C59 C56 C62 18(4) 3_677 . ?
C60 C56 C62 59(3) 3_677 . ?
C58 C56 C62 91(4) 3_677 . ?
C61 C56 C62 130(4) . . ?
C57 C56 C62 102(3) . . ?
C61 C56 C62 124(4) 3_677 . ?
C59 C56 C56 168(7) 3_677 3_677 ?
C60 C56 C56 112(5) 3_677 3_677 ?
C58 C56 C56 96(4) 3_677 3_677 ?
C61 C56 C56 57(3) . 3_677 ?
C57 C56 C56 70(3) . 3_677 ?
C61 C56 C56 47(2) 3_677 3_677 ?
C62 C56 C56 169(6) . 3_677 ?
C59 C56 C57 121(5) 3_677 3_677 ?
C60 C56 C57 159(5) 3_677 3_677 ?
C58 C56 C57 49(3) 3_677 3_677 ?
C61 C56 C57 9(2) . 3_677 ?
C57 C56 C57 118(3) . 3_677 ?
C61 C56 C57 95(3) 3_677 3_677 ?
C62 C56 C57 139(4) . 3_677 ?
C56 C56 C57 48(2) 3_677 3_677 ?
C61 C57 C60 136(10) 3_677 3_677 ?
C61 C57 C58 23(7) 3_677 . ?
C60 C57 C58 160(6) 3_677 . ?
C61 C57 C56 84(7) 3_677 . ?
C60 C57 C56 54(4) 3_677 . ?
C58 C57 C56 106(3) . . ?
C61 C57 C56 22(6) 3_677 3_677 ?
C60 C57 C56 115(6) 3_677 3_677 ?
C58 C57 C56 44(2) . 3_677 ?
C56 C57 C56 62(3) . 3_677 ?
C61 C58 C56 72(4) 3_677 3_677 ?
C61 C58 C57 15(5) 3_677 . ?
C56 C58 C57 87(3) 3_677 . ?
C61 C58 C59 119(5) 3_677 . ?
C56 C58 C59 47(3) 3_677 . ?
C57 C58 C59 134(4) . . ?
C61 C58 C62 122(6) 3_677 3_677 ?
C56 C58 C62 50(2) 3_677 3_677 ?
C57 C58 C62 137(3) . 3_677 ?
C59 C58 C62 4(5) . 3_677 ?
C62 C59 C56 130(10) 3_677 3_677 ?
C62 C59 C58 167(10) 3_677 . ?
C56 C59 C58 61(4) 3_677 . ?
C62 C59 C60 75(7) 3_677 . ?
C56 C59 C60 55(4) 3_677 . ?
C58 C59 C60 115(3) . . ?
C62 C59 C61 167(10) 3_677 3_677 ?
C56 C59 C61 38(3) 3_677 3_677 ?
C58 C59 C61 23(2) . 3_677 ?
C60 C59 C61 93(3) . 3_677 ?
C57 C60 C56 83(5) 3_677 3_677 ?
C57 C60 C62 156(7) 3_677 3_677 ?
C56 C60 C62 74(4) 3_677 3_677 ?
C57 C60 C59 130(5) 3_677 . ?
C56 C60 C59 48(3) 3_677 . ?
C62 C60 C59 26(3) 3_677 . ?
C57 C60 C61 16(4) 3_677 . ?
C56 C60 C61 68(3) 3_677 . ?
C62 C60 C61 142(4) 3_677 . ?
C59 C60 C61 115(3) . . ?
C57 C61 C58 142(10) 3_677 3_677 ?
C57 C61 C56 149(8) 3_677 . ?
C58 C61 C56 68(5) 3_677 . ?
C57 C61 C60 28(7) 3_677 . ?
C58 C61 C60 169(6) 3_677 . ?
C56 C61 C60 122(3) . . ?
C57 C61 C56 74(6) 3_677 3_677 ?
C58 C61 C56 142(7) 3_677 3_677 ?
C56 C61 C56 75(3) . 3_677 ?
C60 C61 C56 47(3) . 3_677 ?
C57 C61 C59 176(10) 3_677 3_677 ?
C58 C61 C59 38(4) 3_677 3_677 ?
C56 C61 C59 30(2) . 3_677 ?
C60 C61 C59 152(3) . 3_677 ?
C56 C61 C59 105(4) 3_677 3_677 ?
C59 C62 C60 79(6) 3_677 3_677 ?
C59 C62 C56 32(6) 3_677 . ?
C60 C62 C56 47(3) 3_677 . ?
C59 C62 C58 9(10) 3_677 3_677 ?
C60 C62 C58 86(3) 3_677 3_677 ?
C56 C62 C58 39(2) . 3_677 ?

_refine_diff_density_max         6.405
_refine_diff_density_min         -3.651
_refine_diff_density_rms         0.178



