# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1943017'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H55 N2 Re Si'
_chemical_formula_sum            'C37 H55 N2 Re Si'
_chemical_formula_weight         742.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0864 0.0750 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2050(6)
_cell_length_b                   11.6532(6)
_cell_length_c                   15.7734(7)
_cell_angle_alpha                99.762(2)
_cell_angle_beta                 97.186(2)
_cell_angle_gamma                118.544(2)
_cell_volume                     1731.79(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15553
_cell_measurement_theta_min      1.383
_cell_measurement_theta_max      26.039

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.779
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            15553
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         26.039
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6207
_reflns_number_gt                5947
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6207
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4809(3) 0.3181(3) 0.28554(19) 0.0149(6) Uani 1 1 d . . . . .
C2 C 0.6056(3) 0.4472(3) 0.32091(19) 0.0159(6) Uani 1 1 d . . . . .
H2 H 0.6912 0.4757 0.3032 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5800(3) 0.5254(3) 0.38682(19) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.6450 0.6157 0.4207 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4384(3) 0.4445(3) 0.39362(19) 0.0160(6) Uani 1 1 d . . . . .
H4 H 0.3933 0.4718 0.4327 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3779(3) 0.3165(3) 0.3317(2) 0.0155(6) Uani 1 1 d . . . . .
H5 H 0.2854 0.2427 0.3224 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6512(4) 0.1987(4) 0.2303(2) 0.0272(7) Uani 1 1 d . . . . .
H6A H 0.6513 0.1215 0.1943 0.041 Uiso 1 1 calc R U . . .
H6B H 0.6859 0.2099 0.2931 0.041 Uiso 1 1 calc R U . . .
H6C H 0.7119 0.2811 0.2135 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4003(4) 0.1359(4) 0.0910(2) 0.0274(8) Uani 1 1 d . . . . .
H7A H 0.4582 0.2159 0.0711 0.041 Uiso 1 1 calc R U . . .
H7B H 0.3038 0.1171 0.0807 0.041 Uiso 1 1 calc R U . . .
H7C H 0.4021 0.0579 0.0579 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3548(4) 0.0165(3) 0.2486(2) 0.0251(7) Uani 1 1 d . . . . .
H8A H 0.2587 -0.0017 0.2355 0.038 Uiso 1 1 calc R U . . .
H8B H 0.3880 0.0339 0.3125 0.038 Uiso 1 1 calc R U . . .
H8C H 0.3574 -0.0622 0.2172 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6830(3) 0.7305(3) 0.24939(19) 0.0134(6) Uani 1 1 d . . . . .
C10 C 0.7632(3) 0.7086(3) 0.1943(2) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.7685(4) 0.6737(4) 0.0319(2) 0.0247(7) Uani 1 1 d . . . . .
H11A H 0.7723 0.7603 0.0354 0.037 Uiso 1 1 calc R U . . .
H11B H 0.7142 0.6120 -0.0268 0.037 Uiso 1 1 calc R U . . .
H11C H 0.8636 0.6890 0.0417 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6986(3) 0.6111(3) 0.1029(2) 0.0165(6) Uani 1 1 d . . . . .
H12 H 0.5981 0.5852 0.0866 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7030(4) 0.4816(3) 0.1029(2) 0.0225(7) Uani 1 1 d . . . . .
H13A H 0.8005 0.5039 0.1175 0.034 Uiso 1 1 calc R U . . .
H13B H 0.6558 0.4177 0.0441 0.034 Uiso 1 1 calc R U . . .
H13C H 0.6555 0.4403 0.1470 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9081(3) 0.7794(4) 0.2261(2) 0.0191(7) Uani 1 1 d . . . . .
H14 H 0.9641 0.7648 0.1902 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9716(3) 0.8704(3) 0.3087(2) 0.0205(7) Uani 1 1 d . . . . .
H15 H 1.0705 0.9177 0.3293 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8913(3) 0.8925(3) 0.3613(2) 0.0189(6) Uani 1 1 d . . . . .
H16 H 0.9362 0.9564 0.4176 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7454(3) 0.8230(3) 0.33378(19) 0.0136(6) Uani 1 1 d . . . . .
C18 C 0.6109(3) 0.9427(3) 0.3695(2) 0.0210(7) Uani 1 1 d . . . . .
H18A H 0.6931 1.0303 0.3733 0.032 Uiso 1 1 calc R U . . .
H18B H 0.5569 0.9557 0.4106 0.032 Uiso 1 1 calc R U . . .
H18C H 0.5524 0.9037 0.3090 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6580(3) 0.8471(3) 0.39407(19) 0.0164(6) Uani 1 1 d . . . . .
H19 H 0.5717 0.7577 0.3862 0.020 Uiso 1 1 calc R U . . .
C20 C 0.7332(3) 0.8990(3) 0.4920(2) 0.0221(7) Uani 1 1 d . . . . .
H20A H 0.8119 0.9918 0.5037 0.033 Uiso 1 1 calc R U . . .
H20B H 0.7681 0.8405 0.5071 0.033 Uiso 1 1 calc R U . . .
H20C H 0.6678 0.8981 0.5282 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5672(3) 0.8258(3) 0.1361(2) 0.0187(6) Uani 1 1 d . . . . .
H21A H 0.6417 0.8979 0.1858 0.028 Uiso 1 1 calc R U . . .
H21B H 0.5114 0.8598 0.1087 0.028 Uiso 1 1 calc R U . . .
H21C H 0.6087 0.7971 0.0921 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4750(3) 0.7075(3) 0.16910(18) 0.0132(6) Uani 1 1 d . . . . .
C23 C 0.3319(3) 0.6561(3) 0.14661(18) 0.0153(6) Uani 1 1 d . . . . .
H23 H 0.3001 0.6902 0.1040 0.018 Uiso 1 1 calc R U . . .
C24 C 0.2294(3) 0.5611(3) 0.17875(19) 0.0150(6) Uani 1 1 d . . . . .
C25 C 0.0834(3) 0.5359(4) 0.1517(2) 0.0236(7) Uani 1 1 d . . . . .
H25A H 0.0381 0.4745 0.0920 0.035 Uiso 1 1 calc R U . . .
H25B H 0.0877 0.6220 0.1519 0.035 Uiso 1 1 calc R U . . .
H25C H 0.0293 0.4949 0.1935 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1549(3) 0.4200(3) 0.27832(19) 0.0145(6) Uani 1 1 d . . . . .
C27 C 0.0587(3) 0.2812(3) 0.24122(19) 0.0163(6) Uani 1 1 d . . . . .
C28 C -0.1014(4) 0.1628(4) 0.0883(2) 0.0306(8) Uani 1 1 d . . . . .
H28A H -0.1746 0.0905 0.1074 0.046 Uiso 1 1 calc R U . . .
H28B H -0.1036 0.1286 0.0266 0.046 Uiso 1 1 calc R U . . .
H28C H -0.1175 0.2390 0.0932 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0420(3) 0.2105(3) 0.1474(2) 0.0200(6) Uani 1 1 d . . . . .
H29 H 0.1153 0.2768 0.1227 0.024 Uiso 1 1 calc R U . . .
C30 C 0.0616(4) 0.0895(4) 0.1419(2) 0.0340(9) Uani 1 1 d . . . . .
H30A H 0.1525 0.1181 0.1797 0.051 Uiso 1 1 calc R U . . .
H30B H 0.0579 0.0521 0.0805 0.051 Uiso 1 1 calc R U . . .
H30C H -0.0131 0.0202 0.1621 0.051 Uiso 1 1 calc R U . . .
C31 C -0.0245(3) 0.2089(4) 0.2939(2) 0.0221(7) Uani 1 1 d . . . . .
H31 H -0.0889 0.1146 0.2710 0.027 Uiso 1 1 calc R U . . .
C32 C -0.0145(3) 0.2729(4) 0.3793(2) 0.0250(7) Uani 1 1 d . . . . .
H32 H -0.0693 0.2217 0.4151 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0749(3) 0.4105(3) 0.4123(2) 0.0215(7) Uani 1 1 d . . . . .
H33 H 0.0783 0.4538 0.4700 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1601(3) 0.4875(3) 0.3627(2) 0.0166(6) Uani 1 1 d . . . . .
C35 C 0.1677(4) 0.7098(4) 0.3846(2) 0.0365(9) Uani 1 1 d . . . . .
H35A H 0.0900 0.6751 0.4137 0.055 Uiso 1 1 calc R U . . .
H35B H 0.1307 0.6912 0.3210 0.055 Uiso 1 1 calc R U . . .
H35C H 0.2284 0.8078 0.4100 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2523(3) 0.6402(3) 0.3986(2) 0.0196(6) Uani 1 1 d . . . . .
H36 H 0.3257 0.6720 0.3641 0.023 Uiso 1 1 calc R U . . .
C37 C 0.3269(4) 0.6877(3) 0.4965(2) 0.0257(7) Uani 1 1 d . . . . .
H37A H 0.2575 0.6612 0.5324 0.039 Uiso 1 1 calc R U . . .
H37B H 0.3877 0.7864 0.5138 0.039 Uiso 1 1 calc R U . . .
H37C H 0.3835 0.6458 0.5062 0.039 Uiso 1 1 calc R U . . .
N1 N 0.5316(3) 0.6549(3) 0.21995(16) 0.0117(5) Uani 1 1 d . . . . .
N2 N 0.2589(3) 0.4940(2) 0.23201(16) 0.0122(5) Uani 1 1 d . . . . .
Si1 Si 0.47006(9) 0.16796(9) 0.21124(5) 0.01769(18) Uani 1 1 d . . . . .
Re1 Re 0.43663(2) 0.48930(2) 0.26502(2) 0.01036(6) Uani 1 1 d . . . . .
H0 H 0.406(4) 0.390(4) 0.185(3) 0.036(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.428(4) . ?
C1 C5 1.434(4) . ?
C1 Si1 1.875(3) . ?
C1 Re1 2.336(3) . ?
C2 C3 1.413(4) . ?
C2 Re1 2.285(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(4) . ?
C3 Re1 2.181(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(4) . ?
C4 Re1 2.179(3) . ?
C4 H4 0.9500 . ?
C5 Re1 2.285(3) . ?
C5 H5 0.9500 . ?
C6 Si1 1.858(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.859(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.869(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.402(4) . ?
C9 C17 1.408(4) . ?
C9 N1 1.451(4) . ?
C10 C14 1.394(4) . ?
C10 C12 1.515(4) . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 C19 1.532(4) . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.502(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.354(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 N2 1.351(4) . ?
C24 C25 1.507(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.405(4) . ?
C26 C34 1.406(4) . ?
C26 N2 1.450(4) . ?
C27 C31 1.396(5) . ?
C27 C29 1.508(4) . ?
C28 C29 1.535(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.517(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.387(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 C36 1.520(4) . ?
C35 C36 1.533(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.528(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 Re1 2.014(2) . ?
N2 Re1 2.023(2) . ?
Re1 H0 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
C2 C1 C5 107.7(3) . . ?
C2 C1 Si1 124.6(2) . . ?
C5 C1 Si1 126.3(2) . . ?
C2 C1 Re1 70.06(16) . . ?
C5 C1 Re1 69.99(16) . . ?
Si1 C1 Re1 135.57(14) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 Re1 67.62(16) . . ?
C1 C2 Re1 73.96(17) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Re1 C2 H2 124.1 . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 Re1 75.59(17) . . ?
C4 C3 Re1 70.67(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Re1 C3 H3 119.6 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Re1 75.56(17) . . ?
C3 C4 Re1 70.84(16) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Re1 C4 H4 119.4 . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Re1 67.46(17) . . ?
C1 C5 Re1 73.87(17) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Re1 C5 H5 124.2 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C17 121.7(3) . . ?
C10 C9 N1 119.6(3) . . ?
C17 C9 N1 118.6(3) . . ?
C14 C10 C9 118.1(3) . . ?
C14 C10 C12 119.2(3) . . ?
C9 C10 C12 122.7(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C11 112.8(3) . . ?
C10 C12 C13 110.8(3) . . ?
C11 C12 C13 109.8(3) . . ?
C10 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C10 C14 H14 119.4 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C9 117.4(3) . . ?
C16 C17 C19 120.7(3) . . ?
C9 C17 C19 121.8(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 C19 C20 109.4(3) . . ?
C18 C19 C17 112.9(2) . . ?
C20 C19 C17 112.7(2) . . ?
C18 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C17 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 121.8(3) . . ?
N1 C22 C21 120.3(3) . . ?
C23 C22 C21 117.9(3) . . ?
C24 C23 C22 128.0(3) . . ?
C24 C23 H23 116.0 . . ?
C22 C23 H23 116.0 . . ?
N2 C24 C23 121.6(3) . . ?
N2 C24 C25 121.4(3) . . ?
C23 C24 C25 117.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C34 121.7(3) . . ?
C27 C26 N2 119.6(3) . . ?
C34 C26 N2 118.5(3) . . ?
C31 C27 C26 117.7(3) . . ?
C31 C27 C29 120.0(3) . . ?
C26 C27 C29 122.2(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C30 112.7(3) . . ?
C27 C29 C28 112.0(3) . . ?
C30 C29 C28 108.4(3) . . ?
C27 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C28 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C27 C31 H31 119.5 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C26 117.9(3) . . ?
C33 C34 C36 120.3(3) . . ?
C26 C34 C36 121.7(3) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 114.4(3) . . ?
C34 C36 C35 110.9(3) . . ?
C37 C36 C35 108.6(3) . . ?
C34 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C35 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 N1 C9 116.0(2) . . ?
C22 N1 Re1 129.6(2) . . ?
C9 N1 Re1 114.39(18) . . ?
C24 N2 C26 117.8(2) . . ?
C24 N2 Re1 129.4(2) . . ?
C26 N2 Re1 112.60(18) . . ?
C6 Si1 C7 109.42(17) . . ?
C6 Si1 C8 110.04(16) . . ?
C7 Si1 C8 108.75(16) . . ?
C6 Si1 C1 105.90(15) . . ?
C7 Si1 C1 115.76(15) . . ?
C8 Si1 C1 106.87(14) . . ?
N1 Re1 N2 86.70(10) . . ?
N1 Re1 C4 136.40(11) . . ?
N2 Re1 C4 105.53(11) . . ?
N1 Re1 C3 106.27(11) . . ?
N2 Re1 C3 136.78(10) . . ?
C4 Re1 C3 38.49(12) . . ?
N1 Re1 C5 167.38(11) . . ?
N2 Re1 C5 105.23(11) . . ?
C4 Re1 C5 36.97(11) . . ?
C3 Re1 C5 62.23(12) . . ?
N1 Re1 C2 107.09(11) . . ?
N2 Re1 C2 165.79(11) . . ?
C4 Re1 C2 62.17(11) . . ?
C3 Re1 C2 36.79(11) . . ?
C5 Re1 C2 60.77(11) . . ?
N1 Re1 C1 135.27(10) . . ?
N2 Re1 C1 133.33(10) . . ?
C4 Re1 C1 61.35(11) . . ?
C3 Re1 C1 61.20(11) . . ?
C5 Re1 C1 36.13(10) . . ?
C2 Re1 C1 35.98(11) . . ?
N1 Re1 H0 97.8(16) . . ?
N2 Re1 H0 95.0(16) . . ?
C4 Re1 H0 121.8(16) . . ?
C3 Re1 H0 122.6(16) . . ?
C5 Re1 H0 85.4(16) . . ?
C2 Re1 H0 86.7(16) . . ?
C1 Re1 H0 65.0(16) . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.119


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: HMDSO'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943019'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H46 N2 Re, C24 H32 Na O8, C4 H10 O'
_chemical_formula_sum            'C62 H88 N2 Na O9 Re'
_chemical_formula_weight         1214.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0389 0.0265 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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                   18.2169(14)
_cell_length_b                   13.5751(10)
_cell_length_c                   23.0882(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.707(3)
_cell_angle_gamma                90
_cell_volume                     5703.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    76152
_cell_measurement_theta_min      1.785
_cell_measurement_theta_max      26.188

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            76152
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         26.188
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10579
_reflns_number_gt                8805
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10579
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46388(18) 0.0765(3) 0.20663(13) 0.0321(8) Uani 1 1 d . . . . .
H1 H 0.4892 0.1370 0.2021 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4892(2) -0.0190(3) 0.19225(14) 0.0332(8) Uani 1 1 d . . . . .
H2 H 0.5366 -0.0345 0.1794 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4309(2) -0.0882(3) 0.20046(13) 0.0418(10) Uani 1 1 d . . . . .
H3 H 0.4320 -0.1566 0.1917 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3724(2) -0.0375(3) 0.22363(14) 0.0441(10) Uani 1 1 d . . . . .
H4 H 0.3270 -0.0656 0.2338 0.053 Uiso 1 1 calc R U . . .
C5 C 0.39229(19) 0.0634(3) 0.22944(14) 0.0361(8) Uani 1 1 d . . . . .
H5 H 0.3633 0.1137 0.2456 0.043 Uiso 1 1 calc R U . . .
C6 C 0.42927(17) -0.2172(2) 0.32074(12) 0.0258(7) Uani 1 1 d . . . . .
C7 C 0.47079(17) -0.2943(2) 0.29811(13) 0.0287(7) Uani 1 1 d . . . . .
C8 C 0.5789(2) -0.2643(3) 0.23717(16) 0.0482(10) Uani 1 1 d . . . . .
H8A H 0.5588 -0.3125 0.2091 0.072 Uiso 1 1 calc R U . . .
H8B H 0.6327 -0.2652 0.2371 0.072 Uiso 1 1 calc R U . . .
H8C H 0.5609 -0.1984 0.2265 0.072 Uiso 1 1 calc R U . . .
C9 C 0.55413(19) -0.2907(3) 0.29814(15) 0.0359(8) Uani 1 1 d . . . . .
H9 H 0.5714 -0.2372 0.3253 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5907(2) -0.3877(3) 0.31877(17) 0.0471(10) Uani 1 1 d . . . . .
H10A H 0.5725 -0.4060 0.3566 0.071 Uiso 1 1 calc R U . . .
H10B H 0.6441 -0.3788 0.3223 0.071 Uiso 1 1 calc R U . . .
H10C H 0.5786 -0.4399 0.2906 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4340(2) -0.3741(3) 0.27328(14) 0.0341(8) Uani 1 1 d . . . . .
H11 H 0.4615 -0.4267 0.2579 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3584(2) -0.3790(3) 0.27033(13) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.3341 -0.4338 0.2524 0.043 Uiso 1 1 calc R U . . .
C13 C 0.31805(18) -0.3036(2) 0.29374(13) 0.0310(8) Uani 1 1 d . . . . .
H13 H 0.2659 -0.3077 0.2917 0.037 Uiso 1 1 calc R U . . .
C14 C 0.35172(17) -0.2219(2) 0.32031(12) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.22845(18) -0.1340(3) 0.32171(15) 0.0372(8) Uani 1 1 d . . . . .
H15A H 0.2287 -0.1328 0.2793 0.056 Uiso 1 1 calc R U . . .
H15B H 0.2057 -0.0735 0.3355 0.056 Uiso 1 1 calc R U . . .
H15C H 0.2004 -0.1911 0.3342 0.056 Uiso 1 1 calc R U . . .
C16 C 0.30715(17) -0.1410(2) 0.34689(13) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.3317 -0.0774 0.3378 0.032 Uiso 1 1 calc R U . . .
C17 C 0.30623(18) -0.1478(3) 0.41270(13) 0.0312(8) Uani 1 1 d . . . . .
H17A H 0.2855 -0.2114 0.4236 0.047 Uiso 1 1 calc R U . . .
H17B H 0.2761 -0.0944 0.4274 0.047 Uiso 1 1 calc R U . . .
H17C H 0.3565 -0.1421 0.4294 0.047 Uiso 1 1 calc R U . . .
C18 C 0.49073(17) -0.2291(2) 0.43266(13) 0.0264(7) Uani 1 1 d . . . . .
H18A H 0.4407 -0.2556 0.4292 0.040 Uiso 1 1 calc R U . . .
H18B H 0.5040 -0.2159 0.4735 0.040 Uiso 1 1 calc R U . . .
H18C H 0.5250 -0.2772 0.4175 0.040 Uiso 1 1 calc R U . . .
C19 C 0.49448(16) -0.1350(2) 0.39857(12) 0.0228(7) Uani 1 1 d . . . . .
C20 C 0.53031(15) -0.0551(2) 0.42468(12) 0.0224(6) Uani 1 1 d . . . . .
H20 H 0.5429 -0.0619 0.4649 0.027 Uiso 1 1 calc R U . . .
C21 C 0.55013(16) 0.0334(2) 0.39958(13) 0.0226(7) Uani 1 1 d . . . . .
C22 C 0.59612(17) 0.1029(2) 0.43719(13) 0.0290(7) Uani 1 1 d . . . . .
H22A H 0.6480 0.0958 0.4284 0.043 Uiso 1 1 calc R U . . .
H22B H 0.5899 0.0873 0.4781 0.043 Uiso 1 1 calc R U . . .
H22C H 0.5803 0.1709 0.4295 0.043 Uiso 1 1 calc R U . . .
C23 C 0.57039(16) 0.1395(2) 0.32001(12) 0.0224(7) Uani 1 1 d . . . . .
C24 C 0.64309(16) 0.1276(2) 0.30364(12) 0.0258(7) Uani 1 1 d . . . . .
C25 C 0.7613(2) 0.0458(3) 0.33951(17) 0.0443(9) Uani 1 1 d . . . . .
H25A H 0.7909 0.0849 0.3136 0.066 Uiso 1 1 calc R U . . .
H25B H 0.7844 -0.0186 0.3461 0.066 Uiso 1 1 calc R U . . .
H25C H 0.7579 0.0803 0.3766 0.066 Uiso 1 1 calc R U . . .
C26 C 0.68433(18) 0.0317(2) 0.31173(15) 0.0311(8) Uani 1 1 d . . . . .
H26 H 0.6561 -0.0103 0.3385 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6882(2) -0.0232(3) 0.25470(17) 0.0435(9) Uani 1 1 d . . . . .
H27A H 0.6385 -0.0314 0.2372 0.065 Uiso 1 1 calc R U . . .
H27B H 0.7104 -0.0881 0.2618 0.065 Uiso 1 1 calc R U . . .
H27C H 0.7181 0.0143 0.2283 0.065 Uiso 1 1 calc R U . . .
C28 C 0.67677(18) 0.2077(3) 0.27724(13) 0.0307(8) Uani 1 1 d . . . . .
H28 H 0.7253 0.2003 0.2644 0.037 Uiso 1 1 calc R U . . .
C29 C 0.64195(18) 0.2963(3) 0.26936(13) 0.0324(8) Uani 1 1 d . . . . .
H29 H 0.6658 0.3493 0.2510 0.039 Uiso 1 1 calc R U . . .
C30 C 0.57150(18) 0.3080(2) 0.28843(13) 0.0304(8) Uani 1 1 d . . . . .
H30 H 0.5480 0.3703 0.2841 0.037 Uiso 1 1 calc R U . . .
C31 C 0.53444(17) 0.2311(2) 0.31373(12) 0.0261(7) Uani 1 1 d . . . . .
C32 C 0.4581(2) 0.3045(3) 0.39081(16) 0.0453(10) Uani 1 1 d . . . . .
H32A H 0.4848 0.2660 0.4209 0.068 Uiso 1 1 calc R U . . .
H32B H 0.4075 0.3152 0.4020 0.068 Uiso 1 1 calc R U . . .
H32C H 0.4825 0.3683 0.3864 0.068 Uiso 1 1 calc R U . . .
C33 C 0.45738(17) 0.2496(2) 0.33428(14) 0.0300(7) Uani 1 1 d . . . . .
H33 H 0.4340 0.1840 0.3405 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4090(2) 0.3056(3) 0.28919(17) 0.0468(10) Uani 1 1 d . . . . .
H34A H 0.4256 0.3741 0.2872 0.070 Uiso 1 1 calc R U . . .
H34B H 0.3578 0.3040 0.3004 0.070 Uiso 1 1 calc R U . . .
H34C H 0.4127 0.2744 0.2511 0.070 Uiso 1 1 calc R U . . .
C35 C 0.84018(19) 0.3495(3) 0.45118(15) 0.0361(8) Uani 1 1 d . . . . .
C36 C 0.8783(2) 0.2813(3) 0.42048(18) 0.0491(10) Uani 1 1 d . . . . .
H36 H 0.8743 0.2808 0.3793 0.059 Uiso 1 1 calc R U . . .
C37 C 0.9224(2) 0.2137(3) 0.4499(2) 0.0558(12) Uani 1 1 d . . . . .
H37 H 0.9489 0.1664 0.4289 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9280(2) 0.2144(3) 0.5089(2) 0.0493(11) Uani 1 1 d . . . . .
H38 H 0.9577 0.1665 0.5287 0.059 Uiso 1 1 calc R U . . .
C39 C 0.89091(19) 0.2841(3) 0.54067(18) 0.0422(9) Uani 1 1 d . . . . .
H39 H 0.8958 0.2849 0.5818 0.051 Uiso 1 1 calc R U . . .
C40 C 0.84658(18) 0.3525(2) 0.51115(15) 0.0323(8) Uani 1 1 d . . . . .
C41 C 0.7937(2) 0.4158(3) 0.59705(13) 0.0369(9) Uani 1 1 d . . . . .
H41A H 0.8401 0.4172 0.6211 0.044 Uiso 1 1 calc R U . . .
H41B H 0.7687 0.3523 0.6036 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7451(2) 0.4999(3) 0.61318(15) 0.0390(9) Uani 1 1 d . . . . .
H42A H 0.7178 0.4810 0.6476 0.047 Uiso 1 1 calc R U . . .
H42B H 0.7762 0.5574 0.6240 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6378(2) 0.4565(3) 0.55647(16) 0.0429(9) Uani 1 1 d . . . . .
H43A H 0.6008 0.4601 0.5865 0.051 Uiso 1 1 calc R U . . .
H43B H 0.6593 0.3895 0.5570 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6029(2) 0.4789(3) 0.49789(19) 0.0469(10) Uani 1 1 d . . . . .
H44A H 0.5632 0.4306 0.4891 0.056 Uiso 1 1 calc R U . . .
H44B H 0.5804 0.5452 0.4987 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6705(2) 0.3777(3) 0.43294(17) 0.0466(10) Uani 1 1 d . . . . .
H45A H 0.6264 0.3486 0.4129 0.056 Uiso 1 1 calc R U . . .
H45B H 0.6855 0.3352 0.4663 0.056 Uiso 1 1 calc R U . . .
C46 C 0.7311(2) 0.3855(3) 0.39244(15) 0.0464(10) Uani 1 1 d . . . . .
H46A H 0.7403 0.3202 0.3752 0.056 Uiso 1 1 calc R U . . .
H46B H 0.7167 0.4315 0.3606 0.056 Uiso 1 1 calc R U . . .
C47 C 0.86529(18) 0.6246(3) 0.37458(14) 0.0430(9) Uani 1 1 d . . . . .
H47A H 0.8799 0.6648 0.3412 0.052 Uiso 1 1 calc R U . . .
H47B H 0.8674 0.5544 0.3631 0.052 Uiso 1 1 calc R U . . .
C48 C 0.91900(19) 0.6419(3) 0.42486(14) 0.0370(8) Uani 1 1 d . . . . .
H48A H 0.9695 0.6264 0.4136 0.044 Uiso 1 1 calc R U . . .
H48B H 0.9175 0.7117 0.4371 0.044 Uiso 1 1 calc R U . . .
C49 C 0.93478(17) 0.6022(3) 0.52602(13) 0.0316(8) Uani 1 1 d . . . . .
H49A H 0.9874 0.6157 0.5204 0.038 Uiso 1 1 calc R U . . .
H49B H 0.9317 0.5446 0.5521 0.038 Uiso 1 1 calc R U . . .
C50 C 0.90082(17) 0.6901(3) 0.55397(14) 0.0308(8) Uani 1 1 d . . . . .
H50A H 0.9243 0.7014 0.5929 0.037 Uiso 1 1 calc R U . . .
H50B H 0.9077 0.7497 0.5301 0.037 Uiso 1 1 calc R U . . .
C51 C 0.77923(17) 0.7472(2) 0.57139(15) 0.0318(8) Uani 1 1 d . . . . .
C52 C 0.7772(2) 0.7872(3) 0.62577(17) 0.0476(10) Uani 1 1 d . . . . .
H52 H 0.8108 0.7652 0.6557 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7267(2) 0.8589(3) 0.63725(16) 0.0476(10) Uani 1 1 d . . . . .
H53 H 0.7258 0.8867 0.6750 0.057 Uiso 1 1 calc R U . . .
C54 C 0.67758(19) 0.8904(3) 0.59429(17) 0.0402(9) Uani 1 1 d . . . . .
H54 H 0.6424 0.9397 0.6022 0.048 Uiso 1 1 calc R U . . .
C55 C 0.6794(2) 0.8506(3) 0.54024(18) 0.0532(11) Uani 1 1 d . . . . .
H55 H 0.6457 0.8724 0.5103 0.064 Uiso 1 1 calc R U . . .
C56 C 0.7300(2) 0.7790(3) 0.52894(15) 0.0484(10) Uani 1 1 d . . . . .
C57 C 0.7150(2) 0.7727(3) 0.42399(14) 0.0418(9) Uani 1 1 d . . . . .
H57A H 0.6701 0.7653 0.4001 0.050 Uiso 0.435(11) 1 d R U P A 1
H57B H 0.7188 0.8419 0.4341 0.050 Uiso 0.435(11) 1 d R U P A 1
H57C H 0.6720 0.7323 0.4155 0.050 Uiso 0.565(11) 1 d R U P A 2
H57D H 0.7018 0.8419 0.4240 0.050 Uiso 0.565(11) 1 d R U P A 2
C58 C 0.7758(2) 0.7511(3) 0.3867(2) 0.0741(15) Uani 1 1 d . . . . .
H58A H 0.7625 0.7721 0.3465 0.089 Uiso 1 1 calc R U . . .
H58B H 0.8200 0.7882 0.4004 0.089 Uiso 1 1 calc R U . . .
C59 C 1.0387(3) 0.0380(5) 0.6488(2) 0.0860(17) Uani 1 1 d . . . . .
H59A H 1.0637 -0.0255 0.6449 0.129 Uiso 1 1 calc R U . . .
H59B H 1.0450 0.0608 0.6890 0.129 Uiso 1 1 calc R U . . .
H59C H 1.0601 0.0863 0.6229 0.129 Uiso 1 1 calc R U . . .
C60 C 0.9609(3) 0.0264(4) 0.6334(2) 0.0778(17) Uani 1 1 d . . . . .
H60A H 0.9391 -0.0227 0.6593 0.093 Uiso 1 1 calc R U . . .
H60B H 0.9352 0.0899 0.6382 0.093 Uiso 1 1 calc R U . . .
C61 C 0.8774(2) -0.0108(3) 0.5544(2) 0.0598(13) Uani 1 1 d . . . . .
H61A H 0.8536 0.0539 0.5596 0.072 Uiso 1 1 calc R U . . .
H61B H 0.8513 -0.0602 0.5772 0.072 Uiso 1 1 calc R U . . .
C62 C 0.8728(3) -0.0385(3) 0.4921(2) 0.0608(12) Uani 1 1 d . . . . .
H62A H 0.9043 0.0053 0.4704 0.091 Uiso 1 1 calc R U . . .
H62B H 0.8219 -0.0325 0.4770 0.091 Uiso 1 1 calc R U . . .
H62C H 0.8893 -0.1068 0.4879 0.091 Uiso 1 1 calc R U . . .
N1 N 0.46558(13) -0.13044(18) 0.34341(9) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.53330(13) 0.05514(19) 0.34324(10) 0.0205(5) Uani 1 1 d . . . . .
O1 O 0.79733(13) 0.42060(18) 0.42243(10) 0.0388(6) Uani 1 1 d . . . . .
O2 O 0.80858(12) 0.42635(17) 0.53712(9) 0.0332(5) Uani 1 1 d . . . . .
O3 O 0.69345(13) 0.52803(16) 0.56730(10) 0.0343(6) Uani 1 1 d . . . . .
O4 O 0.65463(13) 0.47563(18) 0.45254(11) 0.0385(6) Uani 1 1 d . . . . .
O5 O 0.79134(13) 0.64884(19) 0.38755(10) 0.0411(6) Uani 1 1 d . . . . .
O6 O 0.89898(12) 0.57929(17) 0.47134(9) 0.0323(5) Uani 1 1 d . . . . .
O7 O 0.82524(13) 0.67031(18) 0.55844(13) 0.0492(7) Uani 1 1 d . . . . .
O8 O 0.7034(4) 0.7173(4) 0.4791(2) 0.030(2) Uani 0.435(11) 1 d . . P A 1
O8A O 0.7564(4) 0.7426(3) 0.47683(15) 0.0322(19) Uani 0.565(11) 1 d . . P A 2
O9 O 0.95216(17) -0.0057(2) 0.57441(13) 0.0595(8) Uani 1 1 d . . . . .
Na1 Na 0.76757(6) 0.56301(10) 0.48021(5) 0.0297(3) Uani 1 1 d . . . . .
Re1 Re 0.46962(2) -0.01994(2) 0.28427(2) 0.02256(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.421(5) . ?
C1 C5 1.440(5) . ?
C1 Re1 2.218(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.437(5) . ?
C2 Re1 2.171(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(6) . ?
C3 Re1 2.230(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(6) . ?
C4 Re1 2.218(3) . ?
C4 H4 0.9500 . ?
C5 Re1 2.168(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(5) . ?
C6 C14 1.414(4) . ?
C6 N1 1.437(4) . ?
C7 C11 1.384(5) . ?
C7 C9 1.519(5) . ?
C8 C9 1.540(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.541(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.513(4) . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.523(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.504(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N1 1.356(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 N2 1.355(4) . ?
C21 C22 1.509(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.403(4) . ?
C23 C31 1.410(4) . ?
C23 N2 1.445(4) . ?
C24 C28 1.402(4) . ?
C24 C26 1.510(4) . ?
C25 C26 1.526(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.518(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.368(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 C33 1.524(4) . ?
C32 C33 1.503(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.533(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.374(5) . ?
C35 C40 1.385(5) . ?
C35 O1 1.390(4) . ?
C36 C37 1.376(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 O2 1.372(4) . ?
C41 O2 1.430(4) . ?
C41 C42 1.503(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O3 1.435(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O3 1.417(4) . ?
C43 C44 1.498(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O4 1.441(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O4 1.438(5) . ?
C45 C46 1.484(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O1 1.444(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O5 1.432(4) . ?
C47 C48 1.501(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O6 1.429(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O6 1.428(4) . ?
C49 C50 1.503(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O7 1.411(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.368(5) . ?
C51 C52 1.370(5) . ?
C51 O7 1.380(4) . ?
C52 C53 1.373(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.362(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 O8A 1.407(5) . ?
C56 O8 1.487(6) . ?
C57 O8A 1.462(5) . ?
C57 C58 1.463(6) . ?
C57 O8 1.501(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C58 O5 1.416(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.454(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O9 1.432(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O9 1.419(5) . ?
C61 C62 1.485(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Re1 2.032(2) . ?
N2 Re1 2.022(2) . ?
O1 Na1 2.425(3) . ?
O2 Na1 2.374(3) . ?
O3 Na1 2.520(3) . ?
O4 Na1 2.434(3) . ?
O5 Na1 2.492(3) . ?
O6 Na1 2.422(2) . ?
O7 Na1 2.512(3) . ?
O8 Na1 2.399(5) . ?
O8A Na1 2.447(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
C2 C1 C5 106.4(3) . . ?
C2 C1 Re1 69.32(18) . . ?
C5 C1 Re1 68.95(18) . . ?
C2 C1 H1 126.8 . . ?
C5 C1 H1 126.8 . . ?
Re1 C1 H1 126.5 . . ?
C1 C2 C3 108.4(3) . . ?
C1 C2 Re1 72.93(18) . . ?
C3 C2 Re1 73.17(18) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Re1 C2 H2 119.9 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Re1 71.23(19) . . ?
C2 C3 Re1 68.73(18) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Re1 C3 H3 125.6 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Re1 72.2(2) . . ?
C5 C4 Re1 69.19(18) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Re1 C4 H4 124.4 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Re1 73.0(2) . . ?
C1 C5 Re1 72.73(19) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Re1 C5 H5 120.2 . . ?
C7 C6 C14 121.2(3) . . ?
C7 C6 N1 119.9(3) . . ?
C14 C6 N1 118.8(3) . . ?
C11 C7 C6 118.6(3) . . ?
C11 C7 C9 119.3(3) . . ?
C6 C7 C9 122.1(3) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 112.9(3) . . ?
C7 C9 C8 110.0(3) . . ?
C10 C9 C8 109.9(3) . . ?
C7 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C8 C9 H9 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C11 H11 119.3 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C6 117.2(3) . . ?
C13 C14 C16 121.5(3) . . ?
C6 C14 C16 121.3(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 113.1(3) . . ?
C14 C16 C15 113.8(3) . . ?
C17 C16 C15 109.3(3) . . ?
C14 C16 H16 106.7 . . ?
C17 C16 H16 106.7 . . ?
C15 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 121.7(3) . . ?
N1 C19 C18 120.3(3) . . ?
C20 C19 C18 117.9(3) . . ?
C19 C20 C21 128.4(3) . . ?
C19 C20 H20 115.8 . . ?
C21 C20 H20 115.8 . . ?
N2 C21 C20 122.5(3) . . ?
N2 C21 C22 120.7(3) . . ?
C20 C21 C22 116.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C31 120.9(3) . . ?
C24 C23 N2 118.2(3) . . ?
C31 C23 N2 120.9(3) . . ?
C28 C24 C23 117.8(3) . . ?
C28 C24 C26 119.8(3) . . ?
C23 C24 C26 122.4(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C27 111.1(3) . . ?
C24 C26 C25 112.7(3) . . ?
C27 C26 C25 110.3(3) . . ?
C24 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C25 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C24 C28 H28 119.0 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C23 118.3(3) . . ?
C30 C31 C33 118.7(3) . . ?
C23 C31 C33 122.9(3) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C31 112.4(3) . . ?
C32 C33 C34 109.0(3) . . ?
C31 C33 C34 112.2(3) . . ?
C32 C33 H33 107.7 . . ?
C31 C33 H33 107.7 . . ?
C34 C33 H33 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 121.0(4) . . ?
C36 C35 O1 120.5(3) . . ?
C40 C35 O1 118.4(3) . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 118.8(4) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
O2 C40 C35 116.0(3) . . ?
O2 C40 C39 124.6(3) . . ?
C35 C40 C39 119.4(3) . . ?
O2 C41 C42 107.8(3) . . ?
O2 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O2 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O3 C42 C41 113.1(3) . . ?
O3 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
O3 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
O3 C43 C44 106.9(3) . . ?
O3 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O3 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O4 C44 C43 112.7(3) . . ?
O4 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
O4 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O4 C45 C46 107.4(3) . . ?
O4 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O4 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
O1 C46 C45 110.6(3) . . ?
O1 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
O1 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
O5 C47 C48 112.8(3) . . ?
O5 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
O5 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
O6 C48 C47 107.9(3) . . ?
O6 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O6 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O6 C49 C50 111.9(3) . . ?
O6 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
O6 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
O7 C50 C49 107.7(3) . . ?
O7 C50 H50A 110.2 . . ?
C49 C50 H50A 110.2 . . ?
O7 C50 H50B 110.2 . . ?
C49 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C56 C51 C52 119.1(3) . . ?
C56 C51 O7 117.9(3) . . ?
C52 C51 O7 122.8(3) . . ?
C51 C52 C53 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.7(3) . . ?
C51 C56 O8A 105.2(4) . . ?
C55 C56 O8A 132.2(4) . . ?
C51 C56 O8 123.8(4) . . ?
C55 C56 O8 110.5(4) . . ?
O8A C57 C58 93.5(4) . . ?
C58 C57 O8 122.6(4) . . ?
C58 C57 H57A 106.6 . . ?
O8 C57 H57A 106.3 . . ?
C58 C57 H57B 106.8 . . ?
O8 C57 H57B 107.0 . . ?
H57A C57 H57B 106.5 . . ?
O8A C57 H57C 113.0 . . ?
C58 C57 H57C 113.3 . . ?
O8A C57 H57D 113.0 . . ?
C58 C57 H57D 112.8 . . ?
H57C C57 H57D 110.4 . . ?
O5 C58 C57 110.2(3) . . ?
O5 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
O5 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 C59 109.2(4) . . ?
O9 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
O9 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
O9 C61 C62 109.7(4) . . ?
O9 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O9 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C19 N1 C6 117.1(2) . . ?
C19 N1 Re1 129.8(2) . . ?
C6 N1 Re1 113.01(17) . . ?
C21 N2 C23 116.1(2) . . ?
C21 N2 Re1 129.3(2) . . ?
C23 N2 Re1 114.37(17) . . ?
C35 O1 C46 116.0(3) . . ?
C35 O1 Na1 115.23(19) . . ?
C46 O1 Na1 108.9(2) . . ?
C40 O2 C41 118.2(3) . . ?
C40 O2 Na1 118.75(19) . . ?
C41 O2 Na1 123.0(2) . . ?
C43 O3 C42 112.7(3) . . ?
C43 O3 Na1 113.2(2) . . ?
C42 O3 Na1 106.39(19) . . ?
C45 O4 C44 113.9(3) . . ?
C45 O4 Na1 110.7(2) . . ?
C44 O4 Na1 111.6(2) . . ?
C58 O5 C47 114.3(3) . . ?
C58 O5 Na1 115.3(3) . . ?
C47 O5 Na1 105.99(19) . . ?
C49 O6 C48 114.4(3) . . ?
C49 O6 Na1 110.93(17) . . ?
C48 O6 Na1 113.95(19) . . ?
C51 O7 C50 118.5(3) . . ?
C51 O7 Na1 110.9(2) . . ?
C50 O7 Na1 115.72(19) . . ?
C56 O8 C57 108.7(5) . . ?
C56 O8 Na1 110.1(3) . . ?
C57 O8 Na1 111.0(3) . . ?
C56 O8A C57 115.6(4) . . ?
C56 O8A Na1 110.8(3) . . ?
C57 O8A Na1 110.1(3) . . ?
C61 O9 C60 112.7(3) . . ?
O2 Na1 O8 146.02(15) . . ?
O2 Na1 O6 80.30(8) . . ?
O8 Na1 O6 113.7(2) . . ?
O2 Na1 O1 66.96(9) . . ?
O8 Na1 O1 144.28(14) . . ?
O6 Na1 O1 77.21(8) . . ?
O2 Na1 O4 90.26(9) . . ?
O8 Na1 O4 91.0(2) . . ?
O6 Na1 O4 148.08(10) . . ?
O1 Na1 O4 71.05(9) . . ?
O2 Na1 O8A 145.06(12) . . ?
O6 Na1 O8A 89.27(17) . . ?
O1 Na1 O8A 142.86(12) . . ?
O4 Na1 O8A 114.16(17) . . ?
O2 Na1 O5 141.06(9) . . ?
O8 Na1 O5 71.74(16) . . ?
O6 Na1 O5 70.87(8) . . ?
O1 Na1 O5 81.26(9) . . ?
O4 Na1 O5 100.47(9) . . ?
O8A Na1 O5 61.60(11) . . ?
O2 Na1 O7 86.85(9) . . ?
O8 Na1 O7 71.86(16) . . ?
O6 Na1 O7 68.06(8) . . ?
O1 Na1 O7 139.57(9) . . ?
O4 Na1 O7 142.28(10) . . ?
O8A Na1 O7 58.44(13) . . ?
O5 Na1 O7 105.22(10) . . ?
O2 Na1 O3 65.00(8) . . ?
O8 Na1 O3 83.92(17) . . ?
O6 Na1 O3 130.81(9) . . ?
O1 Na1 O3 115.53(9) . . ?
O4 Na1 O3 68.86(8) . . ?
O8A Na1 O3 99.58(13) . . ?
O5 Na1 O3 153.47(9) . . ?
O7 Na1 O3 75.94(8) . . ?
N2 Re1 N1 87.56(9) . . ?
N2 Re1 C5 117.80(13) . . ?
N1 Re1 C5 137.27(11) . . ?
N2 Re1 C2 122.71(11) . . ?
N1 Re1 C2 132.44(11) . . ?
C5 Re1 C2 63.76(14) . . ?
N2 Re1 C1 104.50(11) . . ?
N1 Re1 C1 167.64(11) . . ?
C5 Re1 C1 38.32(12) . . ?
C2 Re1 C1 37.75(13) . . ?
N2 Re1 C4 153.47(13) . . ?
N1 Re1 C4 106.96(12) . . ?
C5 Re1 C4 37.81(14) . . ?
C2 Re1 C4 63.00(13) . . ?
C1 Re1 C4 63.09(13) . . ?
N2 Re1 C3 160.35(12) . . ?
N1 Re1 C3 104.84(11) . . ?
C5 Re1 C3 62.62(15) . . ?
C2 Re1 C3 38.10(13) . . ?
C1 Re1 C3 62.82(13) . . ?
C4 Re1 C3 36.59(14) . . ?

_refine_diff_density_max         1.713
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1943018'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT075_shelx               
;
PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          H5C     
RESPONSE: This is a consequence of the rotational disorder of the TMS
group, which causes H5C to sit very close to a glide plane, giving the
appearance that H5C has twice the occupancy it is refined to have.
This is not an error in occupancy chosen for H5C.
;
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  2.36A   From C5             -3.13 eA-3  
RESPONSE: This minimum resides outside of a chemically sensible location,
but may arise due to an oversimplified model. Two-component disorder in
the aryl ring may reside over more than two positions, and some evidence
for Cp disorder exists as well. Unfortunately attempts to model the 
disorder further did not lead to satisfactory refinement metrics,
and would have require excessive restraints to be applied.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H55 N4 Re Si'
_chemical_formula_sum            'C37 H55 N4 Re Si'
_chemical_formula_weight         770.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0864 0.0750 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   17.4379(8)
_cell_length_b                   19.7759(10)
_cell_length_c                   10.2741(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3543.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43583
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      26.042

_exptl_crystal_description       shard
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    3.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            43583
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_full        25.930
_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             3350
_reflns_number_gt                3215
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+37.3726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3350
_refine_ls_number_parameters     265
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4854(6) 0.7500 0.3996(12) 0.063(4) Uani 1 2 d S TU P A 1
H1 H 0.4708 0.7500 0.3126 0.076 Uiso 1 2 calc R U P A 1
C2 C 0.4979(5) 0.6927(6) 0.4742(13) 0.073(3) Uani 1 1 d . U . A 1
H2 H 0.4931 0.6479 0.4480 0.088 Uiso 1 1 calc R U . A 1
C3 C 0.5193(4) 0.7164(6) 0.5965(9) 0.066(3) Uani 1 1 d . U . A 1
H3 H 0.5316 0.6893 0.6674 0.079 Uiso 1 1 calc R U . A 1
C4 C 0.1774(14) 0.8513(10) 0.239(3) 0.081(8) Uani 0.5 1 d . . P . .
H4A H 0.1656 0.8675 0.3247 0.121 Uiso 0.5 1 calc R U P . .
H4B H 0.1327 0.8551 0.1847 0.121 Uiso 0.5 1 calc R U P . .
H4C H 0.2182 0.8779 0.2025 0.121 Uiso 0.5 1 calc R U P . .
C5 C 0.2114(7) 0.7241(8) 0.0858(12) 0.033(4) Uani 0.5 1 d . . P . .
H5A H 0.1627 0.7346 0.0470 0.049 Uiso 0.5 1 calc R U P . .
H5B H 0.2200 0.6762 0.0813 0.049 Uiso 0.5 1 calc R U P . .
H5C H 0.2513 0.7473 0.0396 0.049 Uiso 1 2 calc R U P . .
C6 C 0.1498(7) 0.7138(9) 0.3603(15) 0.043(4) Uani 0.5 1 d . . P . .
H6A H 0.1603 0.7314 0.4455 0.064 Uiso 0.5 1 calc R U P . .
H6B H 0.1569 0.6657 0.3605 0.064 Uiso 0.5 1 calc R U P . .
H6C H 0.0978 0.7241 0.3367 0.064 Uiso 0.5 1 calc R U P . .
C7 C 0.3802(9) 0.6153(10) 0.6841(18) 0.026(3) Uani 0.672(11) 1 d . U P B 1
C8 C 0.4295(10) 0.6034(9) 0.7913(15) 0.034(4) Uani 0.672(11) 1 d . U P B 1
C9 C 0.5142(12) 0.6664(14) 0.9513(18) 0.092(7) Uani 0.672(11) 1 d . U P B 1
H9A H 0.5108 0.6948 1.0269 0.138 Uiso 0.672(11) 1 calc R U P B 1
H9B H 0.5446 0.6886 0.8860 0.138 Uiso 0.672(11) 1 calc R U P B 1
H9C H 0.5379 0.6243 0.9746 0.138 Uiso 0.672(11) 1 calc R U P B 1
C10 C 0.4372(12) 0.6536(11) 0.9002(15) 0.041(4) Uani 0.672(11) 1 d . U P B 1
H10 H 0.4205 0.6969 0.8633 0.050 Uiso 0.672(11) 1 calc R U P B 1
C11 C 0.3823(19) 0.638(2) 1.001(2) 0.054(6) Uani 0.672(11) 1 d . U P B 1
H11A H 0.3915 0.5938 1.0340 0.081 Uiso 0.672(11) 1 calc R U P B 1
H11B H 0.3314 0.6409 0.9659 0.081 Uiso 0.672(11) 1 calc R U P B 1
H11C H 0.3875 0.6707 1.0705 0.081 Uiso 0.672(11) 1 calc R U P B 1
C12 C 0.4693(11) 0.5423(9) 0.7953(15) 0.054(5) Uani 0.672(11) 1 d . U P B 1
H12 H 0.5024 0.5336 0.8642 0.065 Uiso 0.672(11) 1 calc R U P B 1
C13 C 0.4603(11) 0.4943(8) 0.6984(14) 0.063(4) Uani 0.672(11) 1 d . U P B 1
H13 H 0.4863 0.4534 0.7042 0.076 Uiso 0.672(11) 1 calc R U P B 1
C14 C 0.4141(13) 0.5064(8) 0.5952(15) 0.068(5) Uani 0.672(11) 1 d . U P B 1
H14 H 0.4117 0.4750 0.5279 0.081 Uiso 0.672(11) 1 calc R U P B 1
C15 C 0.3703(10) 0.5646(8) 0.5886(12) 0.041(4) Uani 0.672(11) 1 d . U P B 1
C16 C 0.3529(14) 0.5682(12) 0.341(2) 0.068(7) Uani 0.672(11) 1 d . U P B 1
H16A H 0.3920 0.6022 0.3350 0.102 Uiso 0.672(11) 1 calc R U P B 1
H16B H 0.3152 0.5756 0.2745 0.102 Uiso 0.672(11) 1 calc R U P B 1
H16C H 0.3754 0.5243 0.3302 0.102 Uiso 0.672(11) 1 calc R U P B 1
C17 C 0.3146(10) 0.5723(8) 0.4744(15) 0.044(4) Uani 0.672(11) 1 d . U P B 1
H17 H 0.2906 0.6170 0.4817 0.053 Uiso 0.672(11) 1 calc R U P B 1
C18 C 0.2499(14) 0.5184(9) 0.483(2) 0.073(7) Uani 0.672(11) 1 d . U P B 1
H18A H 0.2711 0.4743 0.4674 0.109 Uiso 0.672(11) 1 calc R U P B 1
H18B H 0.2115 0.5279 0.4181 0.109 Uiso 0.672(11) 1 calc R U P B 1
H18C H 0.2270 0.5197 0.5676 0.109 Uiso 0.672(11) 1 calc R U P B 1
C19 C 0.2230(5) 0.6282(4) 0.7696(8) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.2548 0.5886 0.7718 0.072 Uiso 1 1 calc R U . . .
H19B H 0.1796 0.6201 0.7141 0.072 Uiso 1 1 calc R U . . .
H19C H 0.2055 0.6384 0.8560 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2686(4) 0.6873(3) 0.7173(6) 0.0214(14) Uani 1 1 d . . . . .
C21 C 0.2334(5) 0.7500 0.7254(8) 0.022(2) Uani 1 2 d S T P . .
H21 H 0.1806 0.7500 0.7377 0.026 Uiso 1 2 calc R U P . .
N1 N 0.3308(4) 0.7500 0.4158(7) 0.0238(17) Uani 1 2 d S T P . .
N2 N 0.3066(5) 0.7500 0.3012(9) 0.045(3) Uani 1 2 d S T P . .
N3 N 0.3384(3) 0.6787(3) 0.6663(5) 0.0186(11) Uani 1 1 d . . . . .
Si1 Si 0.21136(16) 0.7500 0.2494(3) 0.0459(9) Uani 1 2 d S TU P . .
Re1 Re 0.39665(2) 0.7500 0.54844(3) 0.01829(13) Uani 1 2 d S T P A .
C18A C 0.209(3) 0.537(2) 0.472(5) 0.073(7) Uani 0.328(11) 1 d . . P B 2
H18D H 0.2249 0.4907 0.4694 0.109 Uiso 0.328(11) 1 calc R U P B 2
H18E H 0.1745 0.5459 0.4009 0.109 Uiso 0.328(11) 1 calc R U P B 2
H18F H 0.1825 0.5456 0.5529 0.109 Uiso 0.328(11) 1 calc R U P B 2
C16A C 0.316(3) 0.579(3) 0.324(5) 0.068(7) Uani 0.328(11) 1 d . . P B 2
H16D H 0.3566 0.6119 0.3189 0.102 Uiso 0.328(11) 1 calc R U P B 2
H16E H 0.2785 0.5887 0.2579 0.102 Uiso 0.328(11) 1 calc R U P B 2
H16F H 0.3369 0.5347 0.3097 0.102 Uiso 0.328(11) 1 calc R U P B 2
C13A C 0.406(2) 0.4749(19) 0.668(3) 0.063(4) Uani 0.328(11) 1 d . . P B 2
H13A H 0.4195 0.4295 0.6727 0.076 Uiso 0.328(11) 1 calc R U P B 2
C12A C 0.436(2) 0.523(2) 0.767(3) 0.054(5) Uani 0.328(11) 1 d . . P B 2
H12A H 0.4719 0.5096 0.8282 0.065 Uiso 0.328(11) 1 calc R U P B 2
C17A C 0.277(2) 0.5824(18) 0.462(4) 0.044(4) Uani 0.328(11) 1 d . . P B 2
H17A H 0.2611 0.6291 0.4792 0.053 Uiso 0.328(11) 1 calc R U P B 2
C14A C 0.361(3) 0.4962(19) 0.573(3) 0.068(5) Uani 0.328(11) 1 d . . P B 2
H14A H 0.3461 0.4650 0.5101 0.081 Uiso 0.328(11) 1 calc R U P B 2
C15A C 0.335(2) 0.5628(18) 0.560(3) 0.041(4) Uani 0.328(11) 1 d . . P B 2
C8A C 0.406(2) 0.590(2) 0.765(4) 0.034(4) Uani 0.328(11) 1 d . . P B 2
C9A C 0.513(3) 0.620(3) 0.927(4) 0.092(7) Uani 0.328(11) 1 d . . P B 2
H9A1 H 0.5483 0.6167 0.8556 0.138 Uiso 0.328(11) 1 calc R U P B 2
H9A2 H 0.5114 0.5778 0.9729 0.138 Uiso 0.328(11) 1 calc R U P B 2
H9A3 H 0.5302 0.6551 0.9855 0.138 Uiso 0.328(11) 1 calc R U P B 2
C7A C 0.357(2) 0.607(2) 0.664(4) 0.026(3) Uani 0.328(11) 1 d . . P B 2
C11A C 0.381(4) 0.626(6) 1.015(4) 0.054(6) Uani 0.328(11) 1 d D . P B 2
H11D H 0.3980 0.6586 1.0778 0.081 Uiso 0.164(6) 1 calc R U P B 2
H11E H 0.3268 0.6309 1.0013 0.081 Uiso 0.164(6) 1 calc R U P B 2
H11F H 0.3918 0.5812 1.0461 0.081 Uiso 0.164(6) 1 calc R U P B 2
H11G H 0.3464 0.5885 1.0056 0.081 Uiso 0.164(6) 1 calc R U P B 2
H11H H 0.4176 0.6162 1.0822 0.081 Uiso 0.164(6) 1 calc R U P B 2
H11I H 0.3526 0.6659 1.0374 0.081 Uiso 0.164(6) 1 calc R U P B 2
C10A C 0.428(3) 0.639(3) 0.873(3) 0.041(4) Uani 0.328(11) 1 d D . P B 2
H10A H 0.4243 0.6860 0.8444 0.050 Uiso 0.328(11) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(14) 7_575 ?
C1 C2 1.384(14) . ?
C1 Re1 2.175(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(15) . ?
C2 Re1 2.232(9) . ?
C2 H2 0.9300 . ?
C3 C3 1.33(2) 7_575 ?
C3 Re1 2.293(8) . ?
C3 H3 0.9300 . ?
C4 Si1 2.092(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 Si1 1.757(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 Si1 1.722(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C15 1.41(2) . ?
C7 C8 1.416(18) . ?
C7 N3 1.46(2) . ?
C8 C12 1.39(2) . ?
C8 C10 1.50(2) . ?
C9 C10 1.46(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.44(2) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.35(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C17 1.530(17) . ?
C16 C17 1.52(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.56(3) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.513(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.336(8) . ?
C20 C21 1.386(8) . ?
C21 C20 1.386(8) 7_575 ?
C21 H21 0.9300 . ?
N1 N2 1.251(12) . ?
N1 Re1 1.782(7) . ?
N2 Si1 1.744(9) . ?
N3 C7A 1.46(5) . ?
N3 Re1 2.118(5) . ?
Si1 C6 1.722(15) 7_575 ?
Si1 C5 1.757(13) 7_575 ?
Si1 C4 2.092(18) 7_575 ?
Re1 N3 2.118(5) 7_575 ?
Re1 C2 2.232(9) 7_575 ?
Re1 C3 2.293(8) 7_575 ?
C18A C17A 1.50(6) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C16A C17A 1.58(7) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C13A C14A 1.32(5) . ?
C13A C12A 1.48(5) . ?
C13A H13A 0.9300 . ?
C12A C8A 1.43(6) . ?
C12A H12A 0.9300 . ?
C17A C15A 1.48(4) . ?
C17A H17A 0.9800 . ?
C14A C15A 1.40(5) . ?
C14A H14A 0.9300 . ?
C15A C7A 1.43(5) . ?
C8A C7A 1.38(5) . ?
C8A C10A 1.51(5) . ?
C9A C10A 1.64(7) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C11A C10A 1.6900(11) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C11A H11G 0.9600 . ?
C11A H11H 0.9600 . ?
C11A H11I 0.9600 . ?
C10A H10A 0.9800 . ?

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
C2 C1 C2 109.8(13) 7_575 . ?
C2 C1 Re1 73.9(6) 7_575 . ?
C2 C1 Re1 73.9(6) . . ?
C2 C1 H1 125.1 7_575 . ?
C2 C1 H1 125.1 . . ?
Re1 C1 H1 118.8 . . ?
C1 C2 C3 105.5(11) . . ?
C1 C2 Re1 69.5(6) . . ?
C3 C2 Re1 74.5(5) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 H2 127.3 . . ?
Re1 C2 H2 120.7 . . ?
C3 C3 C2 109.7(7) 7_575 . ?
C3 C3 Re1 73.2(3) 7_575 . ?
C2 C3 Re1 69.7(5) . . ?
C3 C3 H3 125.2 7_575 . ?
C2 C3 H3 125.2 . . ?
Re1 C3 H3 123.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C7 C8 119.8(16) . . ?
C15 C7 N3 117.4(12) . . ?
C8 C7 N3 122.8(14) . . ?
C12 C8 C7 117.9(15) . . ?
C12 C8 C10 120.4(15) . . ?
C7 C8 C10 121.6(17) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C9 112.8(19) . . ?
C11 C10 C8 110(2) . . ?
C9 C10 C8 117.7(19) . . ?
C11 C10 H10 105.2 . . ?
C9 C10 H10 105.2 . . ?
C8 C10 H10 105.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 121.1(14) . . ?
C13 C12 H12 119.4 . . ?
C8 C12 H12 119.4 . . ?
C14 C13 C12 120.7(14) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(14) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C7 119.2(14) . . ?
C14 C15 C17 118.1(13) . . ?
C7 C15 C17 122.7(13) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 C15 113.9(14) . . ?
C16 C17 C18 109.3(15) . . ?
C15 C17 C18 110.5(13) . . ?
C16 C17 H17 107.6 . . ?
C15 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 122.8(6) . . ?
N3 C20 C19 121.3(7) . . ?
C21 C20 C19 115.8(6) . . ?
C20 C21 C20 126.8(8) 7_575 . ?
C20 C21 H21 116.6 7_575 . ?
C20 C21 H21 116.6 . . ?
N2 N1 Re1 159.6(7) . . ?
N1 N2 Si1 127.5(7) . . ?
C20 N3 C7A 109.6(18) . . ?
C20 N3 C7 121.0(9) . . ?
C20 N3 Re1 125.1(4) . . ?
C7A N3 Re1 122.1(19) . . ?
C7 N3 Re1 113.8(8) . . ?
C6 Si1 C6 49.1(12) 7_575 . ?
C6 Si1 N2 113.0(6) 7_575 . ?
C6 Si1 N2 113.0(6) . . ?
C6 Si1 C5 139.0(7) 7_575 . ?
C6 Si1 C5 120.8(7) . . ?
N2 Si1 C5 107.0(5) . . ?
C6 Si1 C5 120.8(7) 7_575 7_575 ?
C6 Si1 C5 139.0(7) . 7_575 ?
N2 Si1 C5 107.0(5) . 7_575 ?
C5 Si1 C5 33.9(10) . 7_575 ?
C6 Si1 C4 104.8(11) 7_575 7_575 ?
C6 Si1 C4 57.3(10) . 7_575 ?
N2 Si1 C4 106.6(6) . 7_575 ?
C5 Si1 C4 70.8(9) . 7_575 ?
C5 Si1 C4 103.3(9) 7_575 7_575 ?
C6 Si1 C4 57.3(10) 7_575 . ?
C6 Si1 C4 104.8(11) . . ?
N2 Si1 C4 106.6(6) . . ?
C5 Si1 C4 103.3(9) . . ?
C5 Si1 C4 70.8(9) 7_575 . ?
C4 Si1 C4 146.5(13) 7_575 . ?
N1 Re1 N3 97.4(2) . 7_575 ?
N1 Re1 N3 97.4(2) . . ?
N3 Re1 N3 83.5(3) 7_575 . ?
N1 Re1 C1 85.5(4) . . ?
N3 Re1 C1 137.96(14) 7_575 . ?
N3 Re1 C1 137.96(14) . . ?
N1 Re1 C2 104.4(4) . 7_575 ?
N3 Re1 C2 103.7(4) 7_575 7_575 ?
N3 Re1 C2 155.8(3) . 7_575 ?
C1 Re1 C2 36.6(4) . 7_575 ?
N1 Re1 C2 104.4(4) . . ?
N3 Re1 C2 155.8(3) 7_575 . ?
N3 Re1 C2 103.7(4) . . ?
C1 Re1 C2 36.6(4) . . ?
C2 Re1 C2 61.0(7) 7_575 . ?
N1 Re1 C3 140.0(3) . 7_575 ?
N3 Re1 C3 97.5(3) 7_575 7_575 ?
N3 Re1 C3 121.1(3) . 7_575 ?
C1 Re1 C3 59.2(4) . 7_575 ?
C2 Re1 C3 35.8(4) 7_575 7_575 ?
C2 Re1 C3 58.9(4) . 7_575 ?
N1 Re1 C3 140.0(3) . . ?
N3 Re1 C3 121.1(3) 7_575 . ?
N3 Re1 C3 97.5(3) . . ?
C1 Re1 C3 59.2(4) . . ?
C2 Re1 C3 58.9(4) 7_575 . ?
C2 Re1 C3 35.8(4) . . ?
C3 Re1 C3 33.7(6) 7_575 . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C16A H16D 109.5 . . ?
C17A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C17A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C13A C12A 121(3) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C8A C12A C13A 118(3) . . ?
C8A C12A H12A 121.2 . . ?
C13A C12A H12A 121.2 . . ?
C15A C17A C18A 110(3) . . ?
C15A C17A C16A 108(3) . . ?
C18A C17A C16A 112(4) . . ?
C15A C17A H17A 108.8 . . ?
C18A C17A H17A 108.8 . . ?
C16A C17A H17A 108.8 . . ?
C13A C14A C15A 124(3) . . ?
C13A C14A H14A 118.0 . . ?
C15A C14A H14A 118.0 . . ?
C14A C15A C7A 115(3) . . ?
C14A C15A C17A 122(3) . . ?
C7A C15A C17A 122(3) . . ?
C7A C8A C12A 117(4) . . ?
C7A C8A C10A 124(4) . . ?
C12A C8A C10A 119(4) . . ?
C10A C9A H9A1 109.5 . . ?
C10A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C10A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C7A C15A 125(4) . . ?
C8A C7A N3 111(3) . . ?
C15A C7A N3 123(3) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C11A H11G 109.5 . . ?
H11D C11A H11G 141.1 . . ?
H11E C11A H11G 56.3 . . ?
H11F C11A H11G 56.3 . . ?
C10A C11A H11H 109.5 . . ?
H11D C11A H11H 56.3 . . ?
H11E C11A H11H 141.1 . . ?
H11F C11A H11H 56.3 . . ?
H11G C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11D C11A H11I 56.3 . . ?
H11E C11A H11I 56.3 . . ?
H11F C11A H11I 141.1 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C8A C10A C9A 110(4) . . ?
C8A C10A C11A 115(4) . . ?
C9A C10A C11A 96(4) . . ?
C8A C10A H10A 111.8 . . ?
C9A C10A H10A 111.8 . . ?
C11A C10A H10A 111.8 . . ?

_refine_diff_density_max         2.341
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.148


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1943022'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H112 N4 Na2 O4 Re2'
_chemical_formula_sum            'C78 H112 N4 Na2 O4 Re2'
_chemical_formula_weight         1588.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0066 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0116 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0386 0.0264 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0615 7.5563 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1197(6)
_cell_length_b                   12.6219(6)
_cell_length_c                   12.7468(6)
_cell_angle_alpha                83.6242(18)
_cell_angle_beta                 71.6180(17)
_cell_angle_gamma                80.2046(17)
_cell_volume                     1820.02(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28643
_cell_measurement_theta_min      1.730
_cell_measurement_theta_max      28.307

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            28643
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8383
_reflns_number_gt                7932
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0138P)²+1.0887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8383
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42306(19) 0.32924(17) 0.59830(18) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.4770(2) 0.09397(19) 0.6188(2) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.5212 0.1064 0.5435 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5195(2) 0.09210(19) 0.7123(2) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.5950 0.1050 0.7109 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4268(2) 0.06723(18) 0.8065(2) 0.0217(5) Uani 1 1 d . . . . .
H4 H 0.4302 0.0593 0.8804 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3298(2) 0.05607(18) 0.7748(2) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.2567 0.0392 0.8234 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3579(2) 0.07415(18) 0.6572(2) 0.0245(5) Uani 1 1 d . . . . .
H6 H 0.3075 0.0732 0.6134 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4666(2) 0.29831(17) 0.88776(18) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.4390(2) 0.23362(18) 0.98756(19) 0.0183(5) Uani 1 1 d . . . . .
C9 C 0.2348(2) 0.2975(2) 1.1136(2) 0.0258(5) Uani 1 1 d . . . . .
H9A H 0.2709 0.3147 1.1672 0.039 Uiso 1 1 calc R U . . .
H9B H 0.1585 0.2742 1.1532 0.039 Uiso 1 1 calc R U . . .
H9C H 0.2236 0.3615 1.0650 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3153(2) 0.20638(18) 1.04375(19) 0.0195(5) Uani 1 1 d . . . . .
H10 H 0.2811 0.1972 0.9840 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3128(2) 0.1007(2) 1.1166(2) 0.0266(5) Uani 1 1 d . . . . .
H11A H 0.3665 0.0429 1.0735 0.040 Uiso 1 1 calc R U . . .
H11B H 0.2329 0.0822 1.1418 0.040 Uiso 1 1 calc R U . . .
H11C H 0.3375 0.1098 1.1808 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5294(2) 0.19419(19) 1.0336(2) 0.0222(5) Uani 1 1 d . . . . .
H12 H 0.5129 0.1502 1.1006 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6424(2) 0.2175(2) 0.9841(2) 0.0246(5) Uani 1 1 d . . . . .
H13 H 0.7027 0.1890 1.0166 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6674(2) 0.2823(2) 0.8872(2) 0.0228(5) Uani 1 1 d . . . . .
H14 H 0.7450 0.2986 0.8539 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5807(2) 0.32407(18) 0.83795(19) 0.0191(5) Uani 1 1 d . . . . .
C16 C 0.6578(3) 0.4977(2) 0.7530(2) 0.0314(6) Uani 1 1 d . . . . .
H16A H 0.6024 0.5320 0.8183 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6657 0.5489 0.6882 0.047 Uiso 1 1 calc R U . . .
H16C H 0.7346 0.4760 0.7652 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6118(2) 0.3979(2) 0.7329(2) 0.0216(5) Uani 1 1 d . . . . .
H17 H 0.5384 0.4231 0.7118 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7014(2) 0.3392(2) 0.6363(2) 0.0290(6) Uani 1 1 d . . . . .
H18A H 0.7710 0.3066 0.6581 0.043 Uiso 1 1 calc R U . . .
H18B H 0.7243 0.3906 0.5726 0.043 Uiso 1 1 calc R U . . .
H18C H 0.6666 0.2828 0.6164 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3453(2) 0.50910(18) 0.9171(2) 0.0211(5) Uani 1 1 d . . . . .
H19A H 0.2733 0.5309 0.9767 0.032 Uiso 1 1 calc R U . . .
H19B H 0.3722 0.5730 0.8715 0.032 Uiso 1 1 calc R U . . .
H19C H 0.4063 0.4725 0.9491 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3204(2) 0.43303(18) 0.84572(18) 0.0158(4) Uani 1 1 d . . . . .
C21 C 0.2326(2) 0.47525(17) 0.79458(18) 0.0167(4) Uani 1 1 d . . . . .
H21 H 0.2185 0.5513 0.7822 0.020 Uiso 1 1 calc R U . . .
C22 C 0.16421(19) 0.41393(17) 0.76040(17) 0.0147(4) Uani 1 1 d . . . . .
C23 C 0.0496(2) 0.47308(19) 0.7454(2) 0.0239(5) Uani 1 1 d . . . . .
H23A H 0.0648 0.5088 0.6710 0.036 Uiso 1 1 calc R U . . .
H23B H 0.0155 0.5271 0.8007 0.036 Uiso 1 1 calc R U . . .
H23C H -0.0053 0.4215 0.7549 0.036 Uiso 1 1 calc R U . . .
C24 C 0.11233(19) 0.24769(17) 0.73258(18) 0.0156(4) Uani 1 1 d . . . . .
C25 C 0.0415(2) 0.20200(18) 0.83155(19) 0.0178(5) Uani 1 1 d . . . . .
C26 C -0.0481(2) 0.3160(2) 0.9965(2) 0.0292(6) Uani 1 1 d . . . . .
H26A H -0.0431 0.3805 0.9457 0.044 Uiso 1 1 calc R U . . .
H26B H -0.0380 0.3326 1.0659 0.044 Uiso 1 1 calc R U . . .
H26C H -0.1251 0.2928 1.0118 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0487(2) 0.22570(19) 0.94347(18) 0.0192(5) Uani 1 1 d . . . . .
H27 H 0.1260 0.2508 0.9309 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0426(2) 0.1269(2) 1.0251(2) 0.0268(5) Uani 1 1 d . . . . .
H28A H -0.0349 0.1039 1.0436 0.040 Uiso 1 1 calc R U . . .
H28B H 0.0556 0.1451 1.0926 0.040 Uiso 1 1 calc R U . . .
H28C H 0.1034 0.0683 0.9912 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0373(2) 0.13663(19) 0.8249(2) 0.0210(5) Uani 1 1 d . . . . .
H29 H -0.0858 0.1055 0.8909 0.025 Uiso 1 1 calc R U . . .
C30 C -0.0461(2) 0.1163(2) 0.7237(2) 0.0242(5) Uani 1 1 d . . . . .
H30 H -0.0999 0.0709 0.7204 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0229(2) 0.1617(2) 0.6279(2) 0.0224(5) Uani 1 1 d . . . . .
H31 H 0.0163 0.1471 0.5587 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1026(2) 0.22901(18) 0.62960(19) 0.0178(5) Uani 1 1 d . . . . .
C33 C 0.0837(3) 0.3601(2) 0.4723(2) 0.0333(6) Uani 1 1 d . . . . .
H33A H 0.0362 0.3177 0.4486 0.050 Uiso 1 1 calc R U . . .
H33B H 0.1273 0.4028 0.4085 0.050 Uiso 1 1 calc R U . . .
H33C H 0.0322 0.4084 0.5285 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1704(2) 0.2841(2) 0.52135(19) 0.0219(5) Uani 1 1 d . . . . .
H34 H 0.2232 0.3282 0.5382 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2455(3) 0.2054(2) 0.4353(2) 0.0337(6) Uani 1 1 d . . . . .
H35A H 0.3047 0.1598 0.4642 0.051 Uiso 1 1 calc R U . . .
H35B H 0.2847 0.2456 0.3673 0.051 Uiso 1 1 calc R U . . .
H35C H 0.1954 0.1601 0.4192 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5593(3) 0.2318(2) 0.3083(2) 0.0342(6) Uani 1 1 d . . . . .
H36A H 0.5152 0.2402 0.3865 0.051 Uiso 1 1 calc R U . . .
H36B H 0.5305 0.1764 0.2800 0.051 Uiso 1 1 calc R U . . .
H36C H 0.5488 0.3004 0.2658 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6858(3) 0.1992(3) 0.2969(3) 0.0401(7) Uani 1 1 d . . . . .
H37A H 0.6982 0.1247 0.3292 0.048 Uiso 1 1 calc R U . . .
H37B H 0.7318 0.2003 0.2175 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8478(3) 0.2420(3) 0.3411(3) 0.0430(8) Uani 1 1 d . . . . .
H38A H 0.8736 0.3002 0.3697 0.052 Uiso 1 1 calc R U . . .
H38B H 0.8925 0.2378 0.2615 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8769(4) 0.1390(3) 0.4004(3) 0.0602(11) Uani 1 1 d . . . . .
H39A H 0.8291 0.1404 0.4784 0.090 Uiso 1 1 calc R U . . .
H39B H 0.9603 0.1285 0.3956 0.090 Uiso 1 1 calc R U . . .
H39C H 0.8606 0.0796 0.3667 0.090 Uiso 1 1 calc R U . . .
N1 N 0.37780(16) 0.33443(14) 0.83344(15) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.19728(16) 0.31115(14) 0.74025(15) 0.0139(4) Uani 1 1 d . . . . .
O1 O 0.45612(15) 0.39471(13) 0.52098(13) 0.0217(4) Uani 1 1 d . . . . .
O2 O 0.72567(16) 0.26987(13) 0.35160(15) 0.0272(4) Uani 1 1 d . . . . .
Na1 Na 0.62359(8) 0.43984(7) 0.39851(8) 0.0219(2) Uani 1 1 d . . . . .
Re1 Re 0.37424(2) 0.23017(2) 0.71096(2) 0.01267(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.224(3) . ?
C1 Re1 1.815(2) . ?
C1 Na1 2.875(2) 2_666 ?
C2 C6 1.427(4) . ?
C2 C3 1.436(4) . ?
C2 Re1 2.164(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 Re1 2.260(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 Re1 2.368(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.430(4) . ?
C5 Re1 2.347(2) . ?
C5 H5 0.9500 . ?
C6 Re1 2.215(2) . ?
C6 H6 0.9500 . ?
C7 C15 1.406(3) . ?
C7 C8 1.411(3) . ?
C7 N1 1.442(3) . ?
C8 C12 1.396(3) . ?
C8 C10 1.524(3) . ?
C9 C10 1.538(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.537(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.526(3) . ?
C16 C17 1.538(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.526(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.318(3) . ?
C20 C21 1.417(3) . ?
C21 C22 1.413(3) . ?
C21 Na1 2.755(2) 2_666 ?
C21 H21 0.9500 . ?
C22 N2 1.320(3) . ?
C22 C23 1.518(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.403(3) . ?
C24 C25 1.409(3) . ?
C24 N2 1.440(3) . ?
C25 C29 1.392(3) . ?
C25 C27 1.521(3) . ?
C26 C27 1.533(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.526(3) . ?
C33 C34 1.534(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.524(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.483(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O2 1.418(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.428(3) . ?
C38 C39 1.478(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N1 Re1 2.1655(17) . ?
N2 Re1 2.1489(18) . ?
O1 Na1 2.2536(18) . ?
O1 Na1 2.3477(18) 2_666 ?
O2 Na1 2.3251(19) . ?
Na1 O1 2.3476(18) 2_666 ?
Na1 C21 2.755(2) 2_666 ?
Na1 C1 2.875(2) 2_666 ?
Na1 Na1 3.5230(18) 2_666 ?

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
O1 C1 Re1 178.83(18) . . ?
O1 C1 Na1 52.81(11) . 2_666 ?
Re1 C1 Na1 128.24(10) . 2_666 ?
C6 C2 C3 109.1(2) . . ?
C6 C2 Re1 72.91(13) . . ?
C3 C2 Re1 74.71(13) . . ?
C6 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Re1 C2 H2 118.7 . . ?
C4 C3 C2 106.2(2) . . ?
C4 C3 Re1 76.49(13) . . ?
C2 C3 Re1 67.50(13) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
Re1 C3 H3 120.9 . . ?
C5 C4 C3 109.8(2) . . ?
C5 C4 Re1 72.05(13) . . ?
C3 C4 Re1 68.12(13) . . ?
C5 C4 H4 125.1 . . ?
C3 C4 H4 125.1 . . ?
Re1 C4 H4 126.3 . . ?
C4 C5 C6 108.9(2) . . ?
C4 C5 Re1 73.63(14) . . ?
C6 C5 Re1 66.76(13) . . ?
C4 C5 H5 125.6 . . ?
C6 C5 H5 125.6 . . ?
Re1 C5 H5 125.6 . . ?
C2 C6 C5 106.0(2) . . ?
C2 C6 Re1 69.06(13) . . ?
C5 C6 Re1 76.87(13) . . ?
C2 C6 H6 127.0 . . ?
C5 C6 H6 127.0 . . ?
Re1 C6 H6 119.1 . . ?
C15 C7 C8 121.0(2) . . ?
C15 C7 N1 119.5(2) . . ?
C8 C7 N1 119.5(2) . . ?
C12 C8 C7 117.7(2) . . ?
C12 C8 C10 120.6(2) . . ?
C7 C8 C10 121.7(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 113.2(2) . . ?
C8 C10 C9 112.19(19) . . ?
C11 C10 C9 109.0(2) . . ?
C8 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C9 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 121.7(2) . . ?
C13 C12 H12 119.2 . . ?
C8 C12 H12 119.2 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C7 118.8(2) . . ?
C14 C15 C17 119.1(2) . . ?
C7 C15 C17 122.1(2) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 111.9(2) . . ?
C15 C17 C16 111.1(2) . . ?
C18 C17 C16 110.0(2) . . ?
C15 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C16 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 123.2(2) . . ?
N1 C20 C19 121.2(2) . . ?
C21 C20 C19 115.64(19) . . ?
C22 C21 C20 125.6(2) . . ?
C22 C21 Na1 105.17(14) . 2_666 ?
C20 C21 Na1 97.79(14) . 2_666 ?
C22 C21 H21 117.2 . . ?
C20 C21 H21 117.2 . . ?
Na1 C21 H21 64.2 2_666 . ?
N2 C22 C21 122.8(2) . . ?
N2 C22 C23 120.7(2) . . ?
C21 C22 C23 116.43(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C24 C25 120.9(2) . . ?
C32 C24 N2 121.1(2) . . ?
C25 C24 N2 117.96(19) . . ?
C29 C25 C24 118.5(2) . . ?
C29 C25 C27 120.6(2) . . ?
C24 C25 C27 120.9(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 113.17(19) . . ?
C25 C27 C26 111.5(2) . . ?
C28 C27 C26 109.0(2) . . ?
C25 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C26 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C25 121.1(2) . . ?
C30 C29 H29 119.5 . . ?
C25 C29 H29 119.5 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.6(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C24 118.1(2) . . ?
C31 C32 C34 119.3(2) . . ?
C24 C32 C34 122.5(2) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 113.4(2) . . ?
C32 C34 C33 109.4(2) . . ?
C35 C34 C33 109.0(2) . . ?
C32 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C33 C34 H34 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C36 110.6(2) . . ?
O2 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
O2 C38 C39 114.0(3) . . ?
O2 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
O2 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 N1 C7 119.53(18) . . ?
C20 N1 Re1 124.20(15) . . ?
C7 N1 Re1 115.14(13) . . ?
C22 N2 C24 119.38(18) . . ?
C22 N2 Re1 124.36(15) . . ?
C24 N2 Re1 116.22(13) . . ?
C1 O1 Na1 140.02(16) . . ?
C1 O1 Na1 102.65(14) . 2_666 ?
Na1 O1 Na1 99.91(7) . 2_666 ?
C37 O2 C38 112.3(2) . . ?
C37 O2 Na1 122.38(17) . . ?
C38 O2 Na1 122.30(16) . . ?
O1 Na1 O2 100.38(7) . . ?
O1 Na1 O1 80.09(7) . 2_666 ?
O2 Na1 O1 166.05(8) . 2_666 ?
O1 Na1 C21 157.96(8) . 2_666 ?
O2 Na1 C21 88.71(7) . 2_666 ?
O1 Na1 C21 95.89(7) 2_666 2_666 ?
O1 Na1 C1 100.70(7) . 2_666 ?
O2 Na1 C1 158.91(7) . 2_666 ?
O1 Na1 C1 24.54(6) 2_666 2_666 ?
C21 Na1 C1 71.84(7) 2_666 2_666 ?
O1 Na1 Na1 41.03(5) . 2_666 ?
O2 Na1 Na1 139.64(7) . 2_666 ?
O1 Na1 Na1 39.06(4) 2_666 2_666 ?
C21 Na1 Na1 131.40(6) 2_666 2_666 ?
C1 Na1 Na1 60.82(5) 2_666 2_666 ?
C1 Re1 N2 89.27(8) . . ?
C1 Re1 C2 94.47(9) . . ?
N2 Re1 C2 134.98(9) . . ?
C1 Re1 N1 92.19(8) . . ?
N2 Re1 N1 83.29(7) . . ?
C2 Re1 N1 141.12(9) . . ?
C1 Re1 C6 114.31(9) . . ?
N2 Re1 C6 100.64(8) . . ?
C2 Re1 C6 38.02(10) . . ?
N1 Re1 C6 153.12(8) . . ?
C1 Re1 C3 111.10(9) . . ?
N2 Re1 C3 157.44(9) . . ?
C2 Re1 C3 37.80(10) . . ?
N1 Re1 C3 104.71(8) . . ?
C6 Re1 C3 62.80(9) . . ?
C1 Re1 C5 150.61(9) . . ?
N2 Re1 C5 97.87(8) . . ?
C2 Re1 C5 60.62(9) . . ?
N1 Re1 C5 116.88(8) . . ?
C6 Re1 C5 36.38(9) . . ?
C3 Re1 C5 59.62(9) . . ?
C1 Re1 C4 146.41(9) . . ?
N2 Re1 C4 124.06(8) . . ?
C2 Re1 C4 60.08(9) . . ?
N1 Re1 C4 95.59(7) . . ?
C6 Re1 C4 60.01(8) . . ?
C3 Re1 C4 35.38(9) . . ?
C5 Re1 C4 34.33(9) . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.095


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1943025'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H55 N3 Re, C24 H32 Na O8, 2(C4 H10 O)'
_chemical_formula_sum            'C75 H107 N3 Na O10 Re'
_chemical_formula_weight         1419.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0389 0.0265 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4071(7)
_cell_length_b                   16.3244(8)
_cell_length_c                   17.5429(9)
_cell_angle_alpha                86.467(2)
_cell_angle_beta                 70.184(2)
_cell_angle_gamma                65.348(2)
_cell_volume                     3512.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50320
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      27.263

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.900
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            50320
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         27.263
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14502
_reflns_number_gt                13367
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0266P)²+0.5325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14502
_refine_ls_number_parameters     907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12780(17) 0.24660(13) 0.76260(13) 0.0219(4) Uani 1 1 d . . . . .
C2 C -0.08488(18) 0.30152(16) 0.74696(15) 0.0314(5) Uani 1 1 d . . . . .
H2 H -0.1029 0.3411 0.7924 0.038 Uiso 1 1 calc R U . . .
C3 C -0.08308(18) 0.21235(16) 0.75031(14) 0.0281(5) Uani 1 1 d . . . . .
H3 H -0.0970 0.1814 0.7975 0.034 Uiso 1 1 calc R U . . .
C4 C -0.05644(18) 0.18023(15) 0.66906(15) 0.0293(5) Uani 1 1 d . . . . .
H4 H -0.0510 0.1236 0.6525 0.035 Uiso 1 1 calc R U . . .
C5 C -0.03967(18) 0.24421(17) 0.61783(15) 0.0340(6) Uani 1 1 d . . . . .
H5 H -0.0207 0.2382 0.5604 0.041 Uiso 1 1 calc R U . . .
C6 C -0.05488(19) 0.32011(16) 0.66357(17) 0.0366(6) Uani 1 1 d . . . . .
H6 H -0.0468 0.3729 0.6430 0.044 Uiso 1 1 calc R U . . .
C7 C 0.13957(19) 0.28253(15) 0.89122(14) 0.0274(5) Uani 1 1 d . . . . .
C8 C 0.2163(2) 0.22573(18) 0.92556(18) 0.0410(6) Uani 1 1 d . . . . .
C9 C 0.3222(2) 0.1530(2) 0.8726(2) 0.0601(9) Uani 1 1 d . . . . .
H9A H 0.3726 0.1799 0.8444 0.090 Uiso 1 1 calc R U . . .
H9B H 0.3090 0.1242 0.8324 0.090 Uiso 1 1 calc R U . . .
H9C H 0.3540 0.1075 0.9064 0.090 Uiso 1 1 calc R U . . .
C10 C 0.1923(3) 0.2389(3) 1.0094(2) 0.0595(9) Uani 1 1 d . . . . .
H10 H 0.2426 0.1997 1.0336 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0973(3) 0.3075(3) 1.05748(19) 0.0601(9) Uani 1 1 d . . . . .
H11 H 0.0822 0.3153 1.1143 0.072 Uiso 1 1 calc R U . . .
C12 C 0.0255(3) 0.3636(2) 1.02341(16) 0.0462(7) Uani 1 1 d . . . . .
H12 H -0.0390 0.4117 1.0568 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0433(2) 0.35307(16) 0.94141(14) 0.0314(5) Uani 1 1 d . . . . .
C14 C -0.0392(2) 0.41528(18) 0.90638(17) 0.0431(6) Uani 1 1 d . . . . .
H14A H -0.0885 0.3885 0.9060 0.065 Uiso 1 1 calc R U . . .
H14B H -0.0021 0.4246 0.8506 0.065 Uiso 1 1 calc R U . . .
H14C H -0.0810 0.4736 0.9396 0.065 Uiso 1 1 calc R U . . .
C15 C 0.12905(17) 0.01830(13) 0.73938(13) 0.0208(4) Uani 1 1 d . . . . .
C16 C 0.11109(18) -0.03542(14) 0.69101(14) 0.0245(5) Uani 1 1 d . . . . .
C17 C 0.0945(2) -0.05723(18) 0.55406(17) 0.0419(6) Uani 1 1 d . . . . .
H17A H 0.1267 -0.0532 0.4958 0.063 Uiso 1 1 calc R U . . .
H17B H 0.0209 -0.0085 0.5754 0.063 Uiso 1 1 calc R U . . .
H17C H 0.0909 -0.1159 0.5623 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1646(2) -0.04791(15) 0.59882(14) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.1786 0.0065 0.5811 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2738(2) -0.13070(19) 0.57311(15) 0.0411(6) Uani 1 1 d . . . . .
H19A H 0.3215 -0.1230 0.5979 0.062 Uiso 1 1 calc R U . . .
H19B H 0.3076 -0.1375 0.5137 0.062 Uiso 1 1 calc R U . . .
H19C H 0.2624 -0.1848 0.5912 0.062 Uiso 1 1 calc R U . . .
C20 C 0.04552(19) -0.07992(15) 0.72959(16) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.0318 -0.1156 0.6977 0.037 Uiso 1 1 calc R U . . .
C21 C 0.00058(19) -0.07276(15) 0.81317(16) 0.0328(6) Uani 1 1 d . . . . .
H21 H -0.0452 -0.1022 0.8385 0.039 Uiso 1 1 calc R U . . .
C22 C 0.02204(19) -0.02301(15) 0.85977(15) 0.0314(5) Uani 1 1 d . . . . .
H22 H -0.0079 -0.0198 0.9174 0.038 Uiso 1 1 calc R U . . .
C23 C 0.08684(18) 0.02312(14) 0.82454(14) 0.0245(5) Uani 1 1 d . . . . .
C24 C 0.00659(19) 0.14676(15) 0.93814(14) 0.0305(5) Uani 1 1 d . . . . .
H24A H -0.0317 0.1928 0.9077 0.046 Uiso 1 1 calc R U . . .
H24B H 0.0255 0.1752 0.9747 0.046 Uiso 1 1 calc R U . . .
H24C H -0.0406 0.1185 0.9702 0.046 Uiso 1 1 calc R U . . .
C25 C 0.11071(18) 0.07440(14) 0.87858(13) 0.0261(5) Uani 1 1 d . . . . .
H25 H 0.1537 0.1057 0.8429 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1803(2) 0.00909(16) 0.92518(14) 0.0318(5) Uani 1 1 d . . . . .
H26A H 0.1426 -0.0264 0.9570 0.048 Uiso 1 1 calc R U . . .
H26B H 0.1920 0.0438 0.9618 0.048 Uiso 1 1 calc R U . . .
H26C H 0.2507 -0.0318 0.8864 0.048 Uiso 1 1 calc R U . . .
C27 C 0.35598(18) -0.05032(14) 0.70805(14) 0.0243(5) Uani 1 1 d . . . . .
H27A H 0.3784 -0.0365 0.7507 0.036 Uiso 1 1 calc R U . . .
H27B H 0.4206 -0.0889 0.6630 0.036 Uiso 1 1 calc R U . . .
H27C H 0.3093 -0.0821 0.7304 0.036 Uiso 1 1 calc R U . . .
C28 C 0.29346(17) 0.03705(13) 0.67716(12) 0.0195(4) Uani 1 1 d . . . . .
C29 C 0.35676(17) 0.07795(13) 0.62540(13) 0.0208(4) Uani 1 1 d . . . . .
H29 H 0.4307 0.0544 0.6219 0.025 Uiso 1 1 calc R U . . .
C30 C 0.32315(17) 0.14947(13) 0.57849(12) 0.0193(4) Uani 1 1 d . . . . .
C31 C 0.41428(17) 0.16650(14) 0.51471(13) 0.0247(5) Uani 1 1 d . . . . .
H31A H 0.3886 0.1978 0.4714 0.037 Uiso 1 1 calc R U . . .
H31B H 0.4769 0.1086 0.4916 0.037 Uiso 1 1 calc R U . . .
H31C H 0.4359 0.2041 0.5402 0.037 Uiso 1 1 calc R U . . .
C32 C 0.19442(16) 0.26583(13) 0.53057(12) 0.0196(4) Uani 1 1 d . . . . .
C33 C 0.19050(17) 0.23786(14) 0.45768(13) 0.0222(4) Uani 1 1 d . . . . .
C34 C 0.1420(2) 0.12408(19) 0.4067(2) 0.0564(9) Uani 1 1 d . . . . .
H34A H 0.0711 0.1469 0.4507 0.085 Uiso 1 1 calc R U . . .
H34B H 0.1675 0.0591 0.3934 0.085 Uiso 1 1 calc R U . . .
H34C H 0.1349 0.1562 0.3585 0.085 Uiso 1 1 calc R U . . .
C35 C 0.2225(2) 0.13939(15) 0.43359(15) 0.0316(5) Uani 1 1 d . . . . .
H35 H 0.2304 0.1044 0.4816 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3321(2) 0.1004(2) 0.3639(2) 0.0739(12) Uani 1 1 d . . . . .
H36A H 0.3243 0.1300 0.3147 0.111 Uiso 1 1 calc R U . . .
H36B H 0.3561 0.0351 0.3535 0.111 Uiso 1 1 calc R U . . .
H36C H 0.3861 0.1109 0.3788 0.111 Uiso 1 1 calc R U . . .
C37 C 0.15987(18) 0.30313(15) 0.40490(13) 0.0243(5) Uani 1 1 d . . . . .
H37 H 0.1574 0.2853 0.3553 0.029 Uiso 1 1 calc R U . . .
C38 C 0.13322(18) 0.39259(15) 0.42311(13) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.1112 0.4362 0.3870 0.030 Uiso 1 1 calc R U . . .
C39 C 0.13873(18) 0.41864(14) 0.49438(13) 0.0245(5) Uani 1 1 d . . . . .
H39 H 0.1205 0.4805 0.5066 0.029 Uiso 1 1 calc R U . . .
C40 C 0.17033(17) 0.35641(14) 0.54878(12) 0.0203(4) Uani 1 1 d . . . . .
C41 C 0.07978(19) 0.46323(15) 0.67760(14) 0.0283(5) Uani 1 1 d . . . . .
H41A H 0.0566 0.5153 0.6466 0.043 Uiso 1 1 calc R U . . .
H41B H 0.0933 0.4813 0.7236 0.043 Uiso 1 1 calc R U . . .
H41C H 0.0225 0.4416 0.6980 0.043 Uiso 1 1 calc R U . . .
C42 C 0.18419(18) 0.38739(14) 0.62246(13) 0.0220(4) Uani 1 1 d . . . . .
H42 H 0.2048 0.3345 0.6550 0.026 Uiso 1 1 calc R U . . .
C43 C 0.27672(18) 0.41764(14) 0.59521(13) 0.0245(5) Uani 1 1 d . . . . .
H43A H 0.3443 0.3673 0.5629 0.037 Uiso 1 1 calc R U . . .
H43B H 0.2860 0.4363 0.6432 0.037 Uiso 1 1 calc R U . . .
H43C H 0.2591 0.4687 0.5621 0.037 Uiso 1 1 calc R U . . .
C44 C 0.23014(19) 0.63584(14) 0.67498(14) 0.0267(5) Uani 1 1 d . . . . .
C45 C 0.1327(2) 0.66520(15) 0.66106(15) 0.0314(5) Uani 1 1 d . . . . .
H45 H 0.0670 0.6781 0.7055 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1305(2) 0.67591(16) 0.58271(17) 0.0368(6) Uani 1 1 d . . . . .
H46 H 0.0636 0.6953 0.5733 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2251(2) 0.65836(17) 0.51884(16) 0.0387(6) Uani 1 1 d . . . . .
H47 H 0.2232 0.6668 0.4652 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3236(2) 0.62850(17) 0.53137(15) 0.0374(6) Uani 1 1 d . . . . .
H48 H 0.3888 0.6164 0.4866 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3264(2) 0.61634(15) 0.60974(15) 0.0300(5) Uani 1 1 d . . . . .
C50 C 0.5071(2) 0.60355(19) 0.57569(15) 0.0378(6) Uani 1 1 d . . . . .
H50A H 0.4801 0.6686 0.5668 0.045 Uiso 1 1 calc R U . . .
H50B H 0.5395 0.5677 0.5223 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5906(2) 0.57881(18) 0.61670(15) 0.0383(6) Uani 1 1 d . . . . .
H51A H 0.6328 0.5122 0.6097 0.046 Uiso 1 1 calc R U . . .
H51B H 0.6419 0.6061 0.5897 0.046 Uiso 1 1 calc R U . . .
C52 C 0.4959(2) 0.70402(15) 0.71895(15) 0.0312(5) Uani 1 1 d . . . . .
H52A H 0.4528 0.7345 0.6837 0.037 Uiso 1 1 calc R U . . .
H52B H 0.5530 0.7259 0.7098 0.037 Uiso 1 1 calc R U . . .
C53 C 0.42362(19) 0.72336(15) 0.80685(14) 0.0294(5) Uani 1 1 d . . . . .
H53A H 0.4686 0.6945 0.8412 0.035 Uiso 1 1 calc R U . . .
H53B H 0.3883 0.7895 0.8219 0.035 Uiso 1 1 calc R U . . .
C54 C 0.2488(2) 0.74852(15) 0.80256(15) 0.0310(5) Uani 1 1 d . . . . .
H54A H 0.2717 0.7646 0.7460 0.037 Uiso 1 1 calc R U . . .
H54B H 0.2072 0.8050 0.8396 0.037 Uiso 1 1 calc R U . . .
C55 C 0.17982(19) 0.69817(15) 0.81128(14) 0.0302(5) Uani 1 1 d . . . . .
H55A H 0.1621 0.6784 0.8668 0.036 Uiso 1 1 calc R U . . .
H55B H 0.1107 0.7389 0.8035 0.036 Uiso 1 1 calc R U . . .
C56 C 0.46141(18) 0.32838(14) 0.71593(12) 0.0217(4) Uani 1 1 d . . . . .
C57 C 0.4461(2) 0.25452(16) 0.69853(16) 0.0349(6) Uani 1 1 d . . . . .
H57 H 0.3749 0.2602 0.7069 0.042 Uiso 1 1 calc R U . . .
C58 C 0.5349(2) 0.17218(17) 0.66882(18) 0.0415(7) Uani 1 1 d . . . . .
H58 H 0.5243 0.1211 0.6576 0.050 Uiso 1 1 calc R U . . .
C59 C 0.6388(2) 0.16382(16) 0.65532(14) 0.0329(5) Uani 1 1 d . . . . .
H59 H 0.6993 0.1072 0.6345 0.039 Uiso 1 1 calc R U . . .
C60 C 0.6549(2) 0.23712(16) 0.67193(15) 0.0324(5) Uani 1 1 d . . . . .
H60 H 0.7263 0.2315 0.6624 0.039 Uiso 1 1 calc R U . . .
C61 C 0.56584(19) 0.31924(15) 0.70267(14) 0.0284(5) Uani 1 1 d . . . . .
C62 C 0.6531(4) 0.3716(3) 0.7732(4) 0.0288(11) Uani 0.635(7) 1 d . . P A 1
H62A H 0.7265 0.3540 0.7317 0.035 Uiso 0.635(7) 1 calc R U P A 1
H62B H 0.6539 0.3205 0.8067 0.035 Uiso 0.635(7) 1 calc R U P A 1
C63 C 0.6229(3) 0.4542(3) 0.8259(2) 0.0334(12) Uani 0.635(7) 1 d . . P A 1
H63A H 0.6659 0.4369 0.8626 0.040 Uiso 0.635(7) 1 calc R U P A 1
H63B H 0.6427 0.4985 0.7908 0.040 Uiso 0.635(7) 1 calc R U P A 1
C64 C 0.4673(2) 0.44027(17) 0.93287(15) 0.0368(6) Uani 1 1 d . . . . .
H64A H 0.4874 0.3815 0.9071 0.044 Uiso 0.635(7) 1 d R U P A 1
H64B H 0.4942 0.4316 0.9778 0.044 Uiso 0.635(7) 1 d R U P A 1
H64C H 0.4959 0.4530 0.9712 0.044 Uiso 0.365(7) 1 d R U P A 2
H64D H 0.4826 0.3765 0.9323 0.044 Uiso 0.365(7) 1 d R U P A 2
C65 C 0.3468(2) 0.49478(18) 0.96144(15) 0.0372(6) Uani 1 1 d . . . . .
H65A H 0.3121 0.4683 1.0087 0.045 Uiso 1 1 calc R U . . .
H65B H 0.3297 0.5573 0.9796 0.045 Uiso 1 1 calc R U . . .
C66 C 0.2890(2) 0.41765(16) 0.88814(14) 0.0301(5) Uani 1 1 d . . . . .
H66A H 0.2229 0.4184 0.9312 0.036 Uiso 1 1 calc R U . . .
H66B H 0.3527 0.3629 0.8906 0.036 Uiso 1 1 calc R U . . .
C67 C 0.27821(18) 0.41764(15) 0.80622(13) 0.0263(5) Uani 1 1 d . . . . .
H67A H 0.2648 0.3650 0.7968 0.032 Uiso 1 1 calc R U . . .
H67B H 0.2157 0.4735 0.8038 0.032 Uiso 1 1 calc R U . . .
C68 C 0.7786(5) 0.5967(4) 0.8016(3) 0.0488(16) Uani 0.654(9) 1 d . . P B 1
H68A H 0.7534 0.6004 0.7556 0.073 Uiso 0.654(9) 1 calc R U P B 1
H68B H 0.8035 0.5343 0.8166 0.073 Uiso 0.654(9) 1 calc R U P B 1
H68C H 0.8388 0.6149 0.7861 0.073 Uiso 0.654(9) 1 calc R U P B 1
C69 C 0.6874(5) 0.6582(3) 0.8722(4) 0.0397(13) Uani 0.654(9) 1 d . . P B 1
H69A H 0.6277 0.6384 0.8895 0.048 Uiso 0.654(9) 1 calc R U P B 1
H69B H 0.7130 0.6554 0.9185 0.048 Uiso 0.654(9) 1 calc R U P B 1
C70 C 0.5631(5) 0.8084(3) 0.9156(3) 0.0467(14) Uani 0.654(9) 1 d . . P B 1
H70A H 0.5873 0.8084 0.9621 0.056 Uiso 0.654(9) 1 calc R U P B 1
H70B H 0.5011 0.7914 0.9338 0.056 Uiso 0.654(9) 1 calc R U P B 1
C71 C 0.529(3) 0.9052(13) 0.882(2) 0.092(4) Uani 0.654(9) 1 d . . P B 1
H71A H 0.5875 0.9245 0.8714 0.139 Uiso 0.654(9) 1 calc R U P B 1
H71B H 0.4625 0.9488 0.9229 0.139 Uiso 0.654(9) 1 calc R U P B 1
H71C H 0.5148 0.9020 0.8318 0.139 Uiso 0.654(9) 1 calc R U P B 1
C72 C 0.7201(3) 0.0486(3) 0.8114(2) 0.0791(11) Uani 1 1 d . . . . .
H72A H 0.7659 0.0729 0.7710 0.119 Uiso 1 1 calc R U . . .
H72B H 0.6984 0.0131 0.7836 0.119 Uiso 1 1 calc R U . . .
H72C H 0.7612 0.0096 0.8444 0.119 Uiso 1 1 calc R U . . .
C73 C 0.6213(3) 0.1246(2) 0.8651(2) 0.0628(9) Uani 1 1 d . . . . .
H73A H 0.5711 0.1535 0.8346 0.075 Uiso 1 1 calc R U . . .
H73B H 0.5838 0.0996 0.9122 0.075 Uiso 1 1 calc R U . . .
C74 C 0.7090(2) 0.1637(2) 0.94323(17) 0.0478(7) Uani 1 1 d . . . . .
H74A H 0.7839 0.1222 0.9095 0.057 Uiso 1 1 calc R U . . .
H74B H 0.6809 0.1308 0.9878 0.057 Uiso 1 1 calc R U . . .
C75 C 0.7095(2) 0.2452(2) 0.97771(17) 0.0489(7) Uani 1 1 d . . . . .
H75A H 0.7419 0.2750 0.9333 0.073 Uiso 1 1 calc R U . . .
H75B H 0.7522 0.2263 1.0139 0.073 Uiso 1 1 calc R U . . .
H75C H 0.6346 0.2874 1.0085 0.073 Uiso 1 1 calc R U . . .
N1 N 0.16414(17) 0.27204(14) 0.80769(12) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.18636(14) 0.07156(11) 0.70011(10) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.22018(14) 0.20126(11) 0.58829(10) 0.0193(4) Uani 1 1 d . . . . .
O1 O 0.23617(12) 0.61978(9) 0.75200(9) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.41984(13) 0.58395(11) 0.62870(10) 0.0332(4) Uani 1 1 d . . . . .
O3 O 0.54359(13) 0.60836(10) 0.70118(10) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.34170(13) 0.69060(10) 0.82263(9) 0.0285(4) Uani 1 1 d . . . . .
O5 O 0.37751(11) 0.41296(9) 0.74382(9) 0.0222(3) Uani 1 1 d . . . . .
O6 O 0.5734(3) 0.3932(3) 0.7341(3) 0.0264(9) Uani 0.635(7) 1 d . . P A 1
O7 O 0.5101(3) 0.4965(3) 0.8738(2) 0.0315(8) Uani 0.635(7) 1 d . . P A 1
O8 O 0.30280(13) 0.49753(10) 0.89926(9) 0.0299(4) Uani 1 1 d . . . . .
O9 O 0.6490(8) 0.7476(6) 0.8505(5) 0.0480(17) Uani 0.654(9) 1 d . . P B 1
O10 O 0.64190(16) 0.19310(13) 0.89518(12) 0.0462(5) Uani 1 1 d . . . . .
Na1 Na 0.41490(7) 0.53650(6) 0.76913(5) 0.02730(19) Uani 1 1 d . . . . .
Re1 Re 0.08182(2) 0.20881(2) 0.69129(2) 0.01949(3) Uani 1 1 d . . . . .
O6A O 0.5781(5) 0.4005(4) 0.6966(5) 0.0231(15) Uani 0.365(7) 1 d . . P A 2
C62A C 0.6584(5) 0.3974(5) 0.7304(5) 0.0269(19) Uani 0.365(7) 1 d . . P A 2
H62C H 0.6683 0.4542 0.7219 0.032 Uiso 0.365(7) 1 calc R U P A 2
H62D H 0.7291 0.3465 0.7017 0.032 Uiso 0.365(7) 1 calc R U P A 2
O7A O 0.5184(5) 0.4567(5) 0.8587(4) 0.0289(14) Uani 0.365(7) 1 d . . P A 2
C63A C 0.6242(6) 0.3858(5) 0.8188(5) 0.0252(19) Uani 0.365(7) 1 d . . P A 2
H63C H 0.6219 0.3261 0.8274 0.030 Uiso 0.365(7) 1 calc R U P A 2
H63D H 0.6771 0.3887 0.8416 0.030 Uiso 0.365(7) 1 calc R U P A 2
C68A C 0.7258(10) 0.5719(7) 0.8024(6) 0.055(3) Uani 0.346(9) 1 d . . P B 2
H68D H 0.6613 0.5657 0.8397 0.082 Uiso 0.346(9) 1 calc R U P B 2
H68E H 0.7914 0.5185 0.8019 0.082 Uiso 0.346(9) 1 calc R U P B 2
H68F H 0.7221 0.5771 0.7474 0.082 Uiso 0.346(9) 1 calc R U P B 2
C70A C 0.6252(14) 0.8135(9) 0.8686(10) 0.073(4) Uani 0.346(9) 1 d . . P B 2
H70C H 0.6346 0.8027 0.9222 0.088 Uiso 0.346(9) 1 calc R U P B 2
H70D H 0.6848 0.8286 0.8332 0.088 Uiso 0.346(9) 1 calc R U P B 2
C69A C 0.7298(10) 0.6535(8) 0.8296(8) 0.046(3) Uani 0.346(9) 1 d . . P B 2
H69C H 0.7375 0.6467 0.8839 0.055 Uiso 0.346(9) 1 calc R U P B 2
H69D H 0.7943 0.6603 0.7912 0.055 Uiso 0.346(9) 1 calc R U P B 2
O9A O 0.6367(16) 0.7304(13) 0.8338(11) 0.051(3) Uani 0.346(9) 1 d . . P B 2
C71A C 0.530(5) 0.886(3) 0.879(5) 0.092(4) Uani 0.346(9) 1 d . . P B 2
H71D H 0.4697 0.8687 0.9061 0.139 Uiso 0.346(9) 1 calc R U P B 2
H71E H 0.5268 0.9060 0.8257 0.139 Uiso 0.346(9) 1 calc R U P B 2
H71F H 0.5240 0.9348 0.9123 0.139 Uiso 0.346(9) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.255(3) . ?
C1 Re1 1.839(2) . ?
C2 C6 1.430(4) . ?
C2 C3 1.443(3) . ?
C2 Re1 2.138(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 Re1 2.224(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 Re1 2.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 Re1 2.377(2) . ?
C5 H5 0.9500 . ?
C6 Re1 2.230(2) . ?
C6 H6 0.9500 . ?
C7 N1 1.389(3) . ?
C7 C8 1.404(3) . ?
C7 C13 1.410(3) . ?
C8 C10 1.401(4) . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.352(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.494(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C23 1.402(3) . ?
C15 C16 1.409(3) . ?
C15 N2 1.432(3) . ?
C16 C20 1.399(3) . ?
C16 C18 1.522(3) . ?
C17 C18 1.530(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.525(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.509(3) . ?
C24 C25 1.532(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N2 1.320(3) . ?
C28 C29 1.405(3) . ?
C29 C30 1.398(3) . ?
C29 H29 0.9500 . ?
C30 N3 1.321(3) . ?
C30 C31 1.524(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C40 1.401(3) . ?
C32 C33 1.410(3) . ?
C32 N3 1.439(3) . ?
C33 C37 1.396(3) . ?
C33 C35 1.520(3) . ?
C34 C35 1.502(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.531(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C42 1.519(3) . ?
C41 C42 1.529(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.529(3) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.384(3) . ?
C44 O1 1.385(3) . ?
C44 C49 1.391(3) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(3) . ?
C48 H48 0.9500 . ?
C49 O2 1.375(3) . ?
C50 O2 1.433(3) . ?
C50 C51 1.508(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O3 1.422(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O3 1.424(3) . ?
C52 C53 1.503(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O4 1.429(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O4 1.425(3) . ?
C54 C55 1.500(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O1 1.450(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O5 1.377(2) . ?
C56 C57 1.382(3) . ?
C56 C61 1.386(3) . ?
C57 C58 1.384(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C61 O6A 1.403(7) . ?
C61 O6 1.416(4) . ?
C62 O6 1.442(6) . ?
C62 C63 1.501(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O7 1.426(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O7A 1.334(7) . ?
C64 O7 1.490(5) . ?
C64 C65 1.494(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C64 H64D 0.9700 . ?
C65 O8 1.426(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O8 1.433(3) . ?
C66 C67 1.497(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O5 1.452(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.490(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O9 1.408(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O9 1.407(10) . ?
C70 C71 1.58(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.489(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O10 1.439(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O10 1.411(3) . ?
C74 C75 1.497(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N2 Re1 2.1477(16) . ?
N3 Re1 2.1527(17) . ?
O1 Na1 2.4745(17) . ?
O2 Na1 2.5232(19) . ?
O3 Na1 2.5255(18) . ?
O4 Na1 2.3933(17) . ?
O5 Na1 2.3944(16) . ?
O6 Na1 2.415(4) . ?
O7 Na1 2.547(4) . ?
O8 Na1 2.5304(18) . ?
Na1 O6A 2.458(6) . ?
Na1 O7A 2.470(6) . ?
O6A C62A 1.451(9) . ?
C62A C63A 1.485(12) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O7A C63A 1.435(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C68A C69A 1.472(15) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C70A C71A 1.35(5) . ?
C70A O9A 1.444(17) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C69A O9A 1.39(2) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?

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 Re1 176.54(18) . . ?
C6 C2 C3 108.3(2) . . ?
C6 C2 Re1 74.39(13) . . ?
C3 C2 Re1 73.92(13) . . ?
C6 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Re1 C2 H2 117.8 . . ?
C4 C3 C2 106.2(2) . . ?
C4 C3 Re1 78.19(13) . . ?
C2 C3 Re1 67.51(12) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
Re1 C3 H3 119.3 . . ?
C5 C4 C3 109.2(2) . . ?
C5 C4 Re1 73.05(14) . . ?
C3 C4 Re1 66.17(12) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Re1 C4 H4 126.9 . . ?
C4 C5 C6 109.9(2) . . ?
C4 C5 Re1 73.22(13) . . ?
C6 C5 Re1 66.49(13) . . ?
C4 C5 H5 125.1 . . ?
C6 C5 H5 125.1 . . ?
Re1 C5 H5 126.8 . . ?
C5 C6 C2 106.3(2) . . ?
C5 C6 Re1 77.90(13) . . ?
C2 C6 Re1 67.46(12) . . ?
C5 C6 H6 126.9 . . ?
C2 C6 H6 126.9 . . ?
Re1 C6 H6 119.6 . . ?
N1 C7 C8 119.1(2) . . ?
N1 C7 C13 121.6(2) . . ?
C8 C7 C13 119.1(2) . . ?
C10 C8 C7 118.6(3) . . ?
C10 C8 C9 121.2(3) . . ?
C7 C8 C9 120.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C8 C10 H10 119.4 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C7 119.4(2) . . ?
C12 C13 C14 120.3(2) . . ?
C7 C13 C14 120.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C15 C16 120.61(19) . . ?
C23 C15 N2 120.51(19) . . ?
C16 C15 N2 118.80(19) . . ?
C20 C16 C15 118.6(2) . . ?
C20 C16 C18 120.2(2) . . ?
C15 C16 C18 121.17(19) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 110.42(18) . . ?
C16 C18 C17 113.6(2) . . ?
C19 C18 C17 108.9(2) . . ?
C16 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C17 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C20 H20 119.5 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C15 118.1(2) . . ?
C22 C23 C25 119.5(2) . . ?
C15 C23 C25 122.35(19) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C24 112.15(19) . . ?
C23 C25 C26 110.74(18) . . ?
C24 C25 C26 110.31(19) . . ?
C23 C25 H25 107.8 . . ?
C24 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 123.66(18) . . ?
N2 C28 C27 120.69(18) . . ?
C29 C28 C27 115.63(19) . . ?
C30 C29 C28 127.3(2) . . ?
C30 C29 H29 116.4 . . ?
C28 C29 H29 116.4 . . ?
N3 C30 C29 123.75(19) . . ?
N3 C30 C31 120.79(18) . . ?
C29 C30 C31 115.45(18) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C32 C33 120.86(18) . . ?
C40 C32 N3 119.40(18) . . ?
C33 C32 N3 119.72(18) . . ?
C37 C33 C32 118.25(19) . . ?
C37 C33 C35 119.4(2) . . ?
C32 C33 C35 122.31(19) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C33 114.4(2) . . ?
C34 C35 C36 107.4(2) . . ?
C33 C35 C36 110.3(2) . . ?
C34 C35 H35 108.2 . . ?
C33 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C33 C37 H37 119.3 . . ?
C37 C38 C39 119.5(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 121.6(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C32 118.25(19) . . ?
C39 C40 C42 119.29(18) . . ?
C32 C40 C42 122.34(18) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 C43 110.07(17) . . ?
C40 C42 C41 112.72(18) . . ?
C43 C42 C41 110.11(17) . . ?
C40 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C41 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O1 121.9(2) . . ?
C45 C44 C49 119.7(2) . . ?
O1 C44 C49 118.3(2) . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.9(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 119.6(2) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
O2 C49 C48 124.4(2) . . ?
O2 C49 C44 115.9(2) . . ?
C48 C49 C44 119.7(2) . . ?
O2 C50 C51 106.9(2) . . ?
O2 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O2 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
O3 C51 C50 112.9(2) . . ?
O3 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
O3 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
O3 C52 C53 106.45(18) . . ?
O3 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O3 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
O4 C53 C52 111.96(19) . . ?
O4 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
O4 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
O4 C54 C55 107.47(18) . . ?
O4 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
O4 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
O1 C55 C54 110.76(19) . . ?
O1 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
O1 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O5 C56 C57 123.1(2) . . ?
O5 C56 C61 117.33(18) . . ?
C57 C56 C61 119.5(2) . . ?
C56 C57 C58 119.7(2) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 120.3(2) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 119.3(2) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C60 C61 C56 120.8(2) . . ?
C60 C61 O6A 120.9(3) . . ?
C56 C61 O6A 115.2(3) . . ?
C60 C61 O6 122.6(3) . . ?
C56 C61 O6 115.9(2) . . ?
O6 C62 C63 107.9(4) . . ?
O6 C62 H62A 110.1 . . ?
C63 C62 H62A 110.1 . . ?
O6 C62 H62B 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
O7 C63 C62 113.4(4) . . ?
O7 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
O7 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
O7A C64 C65 113.2(3) . . ?
O7 C64 C65 103.6(2) . . ?
O7 C64 H64A 111.5 . . ?
C65 C64 H64A 111.0 . . ?
O7 C64 H64B 110.8 . . ?
C65 C64 H64B 110.9 . . ?
H64A C64 H64B 109.0 . . ?
O7A C64 H64C 109.1 . . ?
C65 C64 H64C 109.0 . . ?
O7A C64 H64D 108.7 . . ?
C65 C64 H64D 108.8 . . ?
H64C C64 H64D 107.8 . . ?
O8 C65 C64 112.10(19) . . ?
O8 C65 H65A 109.2 . . ?
C64 C65 H65A 109.2 . . ?
O8 C65 H65B 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
O8 C66 C67 106.76(18) . . ?
O8 C66 H66A 110.4 . . ?
C67 C66 H66A 110.4 . . ?
O8 C66 H66B 110.4 . . ?
C67 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
O5 C67 C66 109.44(18) . . ?
O5 C67 H67A 109.8 . . ?
C66 C67 H67A 109.8 . . ?
O5 C67 H67B 109.8 . . ?
C66 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O9 C69 C68 109.9(6) . . ?
O9 C69 H69A 109.7 . . ?
C68 C69 H69A 109.7 . . ?
O9 C69 H69B 109.7 . . ?
C68 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
O9 C70 C71 106.2(13) . . ?
O9 C70 H70A 110.5 . . ?
C71 C70 H70A 110.5 . . ?
O9 C70 H70B 110.5 . . ?
C71 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O10 C73 C72 114.7(3) . . ?
O10 C73 H73A 108.6 . . ?
C72 C73 H73A 108.6 . . ?
O10 C73 H73B 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
O10 C74 C75 108.4(2) . . ?
O10 C74 H74A 110.0 . . ?
C75 C74 H74A 110.0 . . ?
O10 C74 H74B 110.0 . . ?
C75 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C1 N1 C7 135.0(2) . . ?
C28 N2 C15 120.40(16) . . ?
C28 N2 Re1 125.68(13) . . ?
C15 N2 Re1 113.80(12) . . ?
C30 N3 C32 119.32(17) . . ?
C30 N3 Re1 125.81(13) . . ?
C32 N3 Re1 114.58(12) . . ?
C44 O1 C55 116.07(16) . . ?
C44 O1 Na1 120.23(13) . . ?
C55 O1 Na1 104.88(13) . . ?
C49 O2 C50 116.23(19) . . ?
C49 O2 Na1 119.98(13) . . ?
C50 O2 Na1 121.29(14) . . ?
C51 O3 C52 114.40(18) . . ?
C51 O3 Na1 108.49(14) . . ?
C52 O3 Na1 113.58(13) . . ?
C54 O4 C53 114.72(17) . . ?
C54 O4 Na1 113.13(13) . . ?
C53 O4 Na1 112.45(13) . . ?
C56 O5 C67 117.31(16) . . ?
C56 O5 Na1 120.02(12) . . ?
C67 O5 Na1 110.09(12) . . ?
C61 O6 C62 116.8(3) . . ?
C61 O6 Na1 117.8(2) . . ?
C62 O6 Na1 120.6(3) . . ?
C63 O7 C64 116.1(3) . . ?
C63 O7 Na1 104.0(2) . . ?
C64 O7 Na1 109.3(2) . . ?
C65 O8 C66 113.80(18) . . ?
C65 O8 Na1 109.43(14) . . ?
C66 O8 Na1 112.96(12) . . ?
C70 O9 C69 112.0(7) . . ?
C74 O10 C73 115.9(2) . . ?
O4 Na1 O5 146.85(7) . . ?
O4 Na1 O6 144.91(11) . . ?
O5 Na1 O6 66.83(10) . . ?
O4 Na1 O6A 147.07(16) . . ?
O5 Na1 O6A 66.00(15) . . ?
O4 Na1 O7A 101.28(19) . . ?
O5 Na1 O7A 94.91(19) . . ?
O6A Na1 O7A 68.39(19) . . ?
O4 Na1 O1 71.55(6) . . ?
O5 Na1 O1 79.48(5) . . ?
O6 Na1 O1 142.98(11) . . ?
O6A Na1 O1 133.25(17) . . ?
O7A Na1 O1 148.37(15) . . ?
O4 Na1 O2 91.32(6) . . ?
O5 Na1 O2 90.15(6) . . ?
O6 Na1 O2 100.06(12) . . ?
O6A Na1 O2 84.83(19) . . ?
O7A Na1 O2 147.63(15) . . ?
O1 Na1 O2 63.96(5) . . ?
O4 Na1 O3 68.60(6) . . ?
O5 Na1 O3 139.58(6) . . ?
O6 Na1 O3 86.75(11) . . ?
O6A Na1 O3 80.48(16) . . ?
O7A Na1 O3 92.94(17) . . ?
O1 Na1 O3 111.59(6) . . ?
O2 Na1 O3 63.94(6) . . ?
O4 Na1 O8 91.72(6) . . ?
O5 Na1 O8 68.70(5) . . ?
O6 Na1 O8 97.82(12) . . ?
O6A Na1 O8 110.37(18) . . ?
O7A Na1 O8 66.05(15) . . ?
O1 Na1 O8 83.12(6) . . ?
O2 Na1 O8 143.96(6) . . ?
O3 Na1 O8 148.44(6) . . ?
O4 Na1 O7 86.36(11) . . ?
O5 Na1 O7 109.11(11) . . ?
O6 Na1 O7 66.37(11) . . ?
O1 Na1 O7 143.52(11) . . ?
O2 Na1 O7 147.50(10) . . ?
O3 Na1 O7 85.23(10) . . ?
O8 Na1 O7 68.54(9) . . ?
C1 Re1 C2 94.09(9) . . ?
C1 Re1 N2 88.78(8) . . ?
C2 Re1 N2 137.94(8) . . ?
C1 Re1 N3 92.54(8) . . ?
C2 Re1 N3 137.65(8) . . ?
N2 Re1 N3 83.93(6) . . ?
C1 Re1 C3 112.57(9) . . ?
C2 Re1 C3 38.57(9) . . ?
N2 Re1 C3 102.45(7) . . ?
N3 Re1 C3 154.01(8) . . ?
C1 Re1 C6 113.26(10) . . ?
C2 Re1 C6 38.15(10) . . ?
N2 Re1 C6 156.68(9) . . ?
N3 Re1 C6 101.78(8) . . ?
C3 Re1 C6 63.05(8) . . ?
C1 Re1 C5 148.85(9) . . ?
C2 Re1 C5 60.28(9) . . ?
N2 Re1 C5 121.90(8) . . ?
N3 Re1 C5 95.77(7) . . ?
C3 Re1 C5 59.31(8) . . ?
C6 Re1 C5 35.61(9) . . ?
C1 Re1 C4 148.22(9) . . ?
C2 Re1 C4 60.57(9) . . ?
N2 Re1 C4 97.88(7) . . ?
N3 Re1 C4 118.99(8) . . ?
C3 Re1 C4 35.65(8) . . ?
C6 Re1 C4 59.44(8) . . ?
C5 Re1 C4 33.73(8) . . ?
C61 O6A C62A 111.7(5) . . ?
C61 O6A Na1 115.9(4) . . ?
C62A O6A Na1 103.8(4) . . ?
O6A C62A C63A 111.1(6) . . ?
O6A C62A H62C 109.4 . . ?
C63A C62A H62C 109.4 . . ?
O6A C62A H62D 109.4 . . ?
C63A C62A H62D 109.4 . . ?
H62C C62A H62D 108.0 . . ?
C64 O7A C63A 113.8(5) . . ?
C64 O7A Na1 120.3(4) . . ?
C63A O7A Na1 115.7(5) . . ?
O7A C63A C62A 108.7(6) . . ?
O7A C63A H63C 109.9 . . ?
C62A C63A H63C 109.9 . . ?
O7A C63A H63D 109.9 . . ?
C62A C63A H63D 109.9 . . ?
H63C C63A H63D 108.3 . . ?
C69A C68A H68D 109.5 . . ?
C69A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C69A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C71A C70A O9A 116(3) . . ?
C71A C70A H70C 108.4 . . ?
O9A C70A H70C 108.4 . . ?
C71A C70A H70D 108.3 . . ?
O9A C70A H70D 108.4 . . ?
H70C C70A H70D 107.4 . . ?
O9A C69A C68A 111.4(10) . . ?
O9A C69A H69C 109.3 . . ?
C68A C69A H69C 109.3 . . ?
O9A C69A H69D 109.3 . . ?
C68A C69A H69D 109.3 . . ?
H69C C69A H69D 108.0 . . ?
C69A O9A C70A 116.6(12) . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.077


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1943023'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H65 N3 Na O Re'
_chemical_formula_sum            'C47 H65 N3 Na O Re'
_chemical_formula_weight         897.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0389 0.0265 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.2440(6)
_cell_length_b                   19.7563(10)
_cell_length_c                   17.8939(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.124(2)
_cell_angle_gamma                90
_cell_volume                     4325.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56677
_cell_measurement_theta_min      1.168
_cell_measurement_theta_max      27.097

_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    3.024
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            56677
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.168
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17653
_reflns_number_gt                16984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.369(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17653
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2791(6) 0.4883(4) 0.4528(4) 0.0195(14) Uani 1 1 d . . . . .
C2 C 0.0607(6) 0.4458(4) 0.4968(5) 0.0327(19) Uani 1 1 d . . . . .
H2 H 0.0831 0.4046 0.4748 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0126(6) 0.5006(5) 0.4575(5) 0.032(2) Uani 1 1 d . . . . .
H3 H -0.0026 0.5029 0.4051 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0087(6) 0.5514(5) 0.5101(5) 0.035(2) Uani 1 1 d . . . . .
H4 H -0.0408 0.5941 0.4989 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0251(6) 0.5290(6) 0.5819(4) 0.0332(18) Uani 1 1 d . . . . .
H5 H 0.0193 0.5533 0.6274 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0706(6) 0.4613(4) 0.5731(5) 0.0293(19) Uani 1 1 d . . . . .
H6 H 0.1010 0.4332 0.6117 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3639(6) 0.3945(4) 0.3858(4) 0.0257(17) Uani 1 1 d . . . . .
C8 C 0.2776(7) 0.3595(4) 0.3493(5) 0.0297(17) Uani 1 1 d . . . . .
C9 C 0.1687(7) 0.3928(5) 0.3325(5) 0.0312(19) Uani 1 1 d . . . . .
H9A H 0.1593 0.4004 0.2786 0.047 Uiso 1 1 calc R U . . .
H9B H 0.1659 0.4363 0.3588 0.047 Uiso 1 1 calc R U . . .
H9C H 0.1100 0.3634 0.3494 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2964(8) 0.2954(5) 0.3215(6) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.2379 0.2712 0.2976 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3986(9) 0.2658(5) 0.3279(7) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.4101 0.2215 0.3089 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4830(8) 0.3008(5) 0.3617(6) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.5532 0.2804 0.3657 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4689(6) 0.3656(4) 0.3905(5) 0.0298(18) Uani 1 1 d . . . . .
C14 C 0.5632(7) 0.4031(5) 0.4249(5) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.5765 0.4441 0.3957 0.055 Uiso 1 1 calc R U . . .
H14B H 0.6283 0.3742 0.4253 0.055 Uiso 1 1 calc R U . . .
H14C H 0.5470 0.4157 0.4763 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4751(7) 0.5781(5) 0.6569(4) 0.0269(17) Uani 1 1 d . . . . .
H15A H 0.4448 0.5694 0.7059 0.040 Uiso 1 1 calc R U . . .
H15B H 0.5184 0.6198 0.6591 0.040 Uiso 1 1 calc R U . . .
H15C H 0.5220 0.5402 0.6433 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3836(6) 0.5856(4) 0.5992(4) 0.0227(16) Uani 1 1 d . . . . .
C17 C 0.3957(6) 0.6348(4) 0.5436(4) 0.0239(16) Uani 1 1 d . . . . .
H17 H 0.4675 0.6520 0.5380 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3132(6) 0.6619(4) 0.4948(4) 0.0203(16) Uani 1 1 d . . . . .
C19 C 0.3391(7) 0.7305(4) 0.4593(5) 0.0298(18) Uani 1 1 d . . . . .
H19A H 0.3497 0.7245 0.4057 0.045 Uiso 1 1 calc R U . . .
H19B H 0.4059 0.7491 0.4832 0.045 Uiso 1 1 calc R U . . .
H19C H 0.2783 0.7618 0.4665 0.045 Uiso 1 1 calc R U . . .
C20 C 0.1357(6) 0.6698(4) 0.4384(4) 0.0251(16) Uani 1 1 d . . . . .
C21 C 0.0644(7) 0.7121(4) 0.4777(5) 0.036(2) Uani 1 1 d . . . . .
C22 C -0.0398(11) 0.7177(5) 0.5983(7) 0.068(4) Uani 1 1 d . . . . .
H22A H -0.0797 0.7587 0.5831 0.102 Uiso 1 1 calc R U . . .
H22B H -0.0284 0.7175 0.6528 0.102 Uiso 1 1 calc R U . . .
H22C H -0.0821 0.6777 0.5828 0.102 Uiso 1 1 calc R U . . .
C23 C 0.0694(9) 0.7166(6) 0.5620(5) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.1092 0.6754 0.5810 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1342(10) 0.7783(7) 0.5906(7) 0.077(4) Uani 1 1 d . . . . .
H24A H 0.2119 0.7720 0.5809 0.116 Uiso 1 1 calc R U . . .
H24B H 0.1251 0.7834 0.6445 0.116 Uiso 1 1 calc R U . . .
H24C H 0.1072 0.8190 0.5647 0.116 Uiso 1 1 calc R U . . .
C25 C -0.0151(8) 0.7483(5) 0.4367(6) 0.039(2) Uani 1 1 d . . . . .
H25 H -0.0634 0.7766 0.4628 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0264(7) 0.7447(4) 0.3611(5) 0.0337(19) Uani 1 1 d . . . . .
H26 H -0.0804 0.7708 0.3347 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0429(7) 0.7019(5) 0.3230(5) 0.0352(19) Uani 1 1 d . . . . .
H27 H 0.0347 0.6983 0.2702 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1241(7) 0.6642(4) 0.3606(5) 0.0270(17) Uani 1 1 d . . . . .
C29 C 0.1280(9) 0.5684(5) 0.2696(5) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.0826 0.5428 0.3036 0.067 Uiso 1 1 calc R U . . .
H29B H 0.1761 0.5373 0.2437 0.067 Uiso 1 1 calc R U . . .
H29C H 0.0810 0.5924 0.2328 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1968(7) 0.6193(5) 0.3142(5) 0.0337(19) Uani 1 1 d . . . . .
H30 H 0.2486 0.5942 0.3486 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2634(8) 0.6612(5) 0.2592(5) 0.040(2) Uani 1 1 d . . . . .
H31A H 0.2134 0.6857 0.2248 0.060 Uiso 1 1 calc R U . . .
H31B H 0.3095 0.6309 0.2306 0.060 Uiso 1 1 calc R U . . .
H31C H 0.3097 0.6936 0.2872 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2824(6) 0.5041(4) 0.6671(4) 0.0231(16) Uani 1 1 d . . . . .
C33 C 0.2312(5) 0.5339(5) 0.7280(4) 0.0241(15) Uani 1 1 d . . . . .
C34 C 0.0836(7) 0.6147(5) 0.7679(6) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.0978 0.6144 0.8221 0.062 Uiso 1 1 calc R U . . .
H34B H 0.0348 0.5771 0.7539 0.062 Uiso 1 1 calc R U . . .
H34C H 0.0490 0.6576 0.7530 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1922(6) 0.6069(4) 0.7280(5) 0.0276(17) Uani 1 1 d . . . . .
H35 H 0.1792 0.6210 0.6747 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2722(8) 0.6565(5) 0.7641(6) 0.048(3) Uani 1 1 d . . . . .
H36A H 0.2869 0.6438 0.8164 0.073 Uiso 1 1 calc R U . . .
H36B H 0.2409 0.7022 0.7618 0.073 Uiso 1 1 calc R U . . .
H36C H 0.3406 0.6558 0.7373 0.073 Uiso 1 1 calc R U . . .
C37 C 0.2148(6) 0.4928(5) 0.7914(4) 0.0302(19) Uani 1 1 d . . . . .
H37 H 0.1807 0.5117 0.8334 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2469(7) 0.4267(5) 0.7935(5) 0.034(2) Uani 1 1 d . . . . .
H38 H 0.2349 0.4000 0.8366 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2971(7) 0.3986(4) 0.7324(5) 0.0313(18) Uani 1 1 d . . . . .
H39 H 0.3175 0.3522 0.7337 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3169(8) 0.3441(5) 0.5720(6) 0.040(2) Uani 1 1 d . . . . .
H41A H 0.3030 0.3105 0.6107 0.060 Uiso 1 1 calc R U . . .
H41B H 0.3599 0.3235 0.5330 0.060 Uiso 1 1 calc R U . . .
H41C H 0.2471 0.3603 0.5500 0.060 Uiso 1 1 calc R U . . .
C40 C 0.3178(6) 0.4369(4) 0.6696(4) 0.0263(16) Uani 1 1 d . . . . .
C42 C 0.3802(7) 0.4039(4) 0.6069(4) 0.0269(17) Uani 1 1 d . . . . .
H42 H 0.3899 0.4385 0.5669 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4940(8) 0.3810(5) 0.6352(5) 0.040(2) Uani 1 1 d . . . . .
H43A H 0.4867 0.3488 0.6764 0.060 Uiso 1 1 calc R U . . .
H43B H 0.5361 0.4204 0.6530 0.060 Uiso 1 1 calc R U . . .
H43C H 0.5320 0.3591 0.5945 0.060 Uiso 1 1 calc R U . . .
C44 C 0.7136(8) 0.5461(9) 0.5207(6) 0.080(5) Uani 1 1 d . . . . .
H44A H 0.6833 0.5831 0.5499 0.120 Uiso 1 1 calc R U . . .
H44B H 0.7831 0.5313 0.5442 0.120 Uiso 1 1 calc R U . . .
H44C H 0.6620 0.5082 0.5188 0.120 Uiso 1 1 calc R U . . .
C45 C 0.7316(8) 0.5694(8) 0.4457(7) 0.070(4) Uani 1 1 d . . . . .
H45A H 0.7817 0.6087 0.4474 0.084 Uiso 1 1 calc R U . . .
H45B H 0.7660 0.5329 0.4168 0.084 Uiso 1 1 calc R U . . .
C46 C 0.6443(8) 0.6184(7) 0.3393(6) 0.057(3) Uani 1 1 d . . . . .
H46A H 0.6702 0.5843 0.3035 0.069 Uiso 1 1 calc R U . . .
H46B H 0.6990 0.6552 0.3433 0.069 Uiso 1 1 calc R U . . .
C47 C 0.5380(9) 0.6458(7) 0.3125(7) 0.066(3) Uani 1 1 d . . . . .
H47A H 0.4873 0.6085 0.3016 0.100 Uiso 1 1 calc R U . . .
H47B H 0.5479 0.6723 0.2669 0.100 Uiso 1 1 calc R U . . .
H47C H 0.5083 0.6750 0.3511 0.100 Uiso 1 1 calc R U . . .
C48 C 0.7298(5) 0.5295(5) 0.0581(4) 0.0198(14) Uani 1 1 d . . . . .
C49 C 0.9598(7) 0.5580(5) 0.0300(6) 0.044(3) Uani 1 1 d . . . . .
H49 H 0.9412 0.5985 0.0552 0.053 Uiso 1 1 calc R U . . .
C50 C 0.9542(7) 0.5485(4) -0.0493(6) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.9297 0.5803 -0.0862 0.042 Uiso 1 1 calc R U . . .
C51 C 0.9933(6) 0.4810(5) -0.0618(5) 0.0322(18) Uani 1 1 d . . . . .
H51 H 1.0016 0.4605 -0.1093 0.039 Uiso 1 1 calc R U . . .
C52 C 1.0169(6) 0.4506(5) 0.0069(6) 0.040(2) Uani 1 1 d . . . . .
H52 H 1.0423 0.4054 0.0134 0.048 Uiso 1 1 calc R U . . .
C53 C 0.9979(7) 0.4965(6) 0.0657(5) 0.043(2) Uani 1 1 d . . . . .
H53 H 1.0081 0.4885 0.1178 0.052 Uiso 1 1 calc R U . . .
C54 C 0.6429(7) 0.2920(4) 0.0527(5) 0.0302(19) Uani 1 1 d . . . . .
H54A H 0.6275 0.2587 0.0131 0.045 Uiso 1 1 calc R U . . .
H54B H 0.5763 0.3005 0.0799 0.045 Uiso 1 1 calc R U . . .
H54C H 0.7000 0.2744 0.0873 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6816(6) 0.3576(4) 0.0182(4) 0.0235(17) Uani 1 1 d . . . . .
C56 C 0.6071(6) 0.3874(4) -0.0326(4) 0.0230(16) Uani 1 1 d . . . . .
H56 H 0.5335 0.3727 -0.0301 0.028 Uiso 1 1 calc R U . . .
C57 C 0.6280(6) 0.4375(4) -0.0882(4) 0.0199(15) Uani 1 1 d . . . . .
C58 C 0.5389(6) 0.4491(4) -0.1481(4) 0.0274(17) Uani 1 1 d . . . . .
H58A H 0.4913 0.4860 -0.1327 0.041 Uiso 1 1 calc R U . . .
H58B H 0.4957 0.4076 -0.1550 0.041 Uiso 1 1 calc R U . . .
H58C H 0.5723 0.4610 -0.1952 0.041 Uiso 1 1 calc R U . . .
C59 C 0.8547(6) 0.3446(4) 0.0816(4) 0.0218(15) Uani 1 1 d . . . . .
C60 C 0.9163(7) 0.2943(4) 0.0465(5) 0.0289(18) Uani 1 1 d . . . . .
C61 C 0.9954(10) 0.2799(6) -0.0801(6) 0.057(3) Uani 1 1 d . . . . .
H61A H 1.0233 0.3263 -0.0768 0.086 Uiso 1 1 calc R U . . .
H61B H 0.9775 0.2687 -0.1325 0.086 Uiso 1 1 calc R U . . .
H61C H 1.0512 0.2485 -0.0602 0.086 Uiso 1 1 calc R U . . .
C62 C 0.8947(9) 0.2739(5) -0.0355(6) 0.047(2) Uani 1 1 d . . . . .
H62 H 0.8377 0.3048 -0.0578 0.056 Uiso 1 1 calc R U . . .
C63 C 0.8498(8) 0.1995(5) -0.0395(7) 0.061(3) Uani 1 1 d . . . . .
H63A H 0.8245 0.1894 -0.0909 0.092 Uiso 1 1 calc R U . . .
H63B H 0.7888 0.1949 -0.0060 0.092 Uiso 1 1 calc R U . . .
H63C H 0.9082 0.1679 -0.0243 0.092 Uiso 1 1 calc R U . . .
C64 C 0.9974(7) 0.2612(5) 0.0875(6) 0.034(2) Uani 1 1 d . . . . .
H64 H 1.0396 0.2275 0.0641 0.041 Uiso 1 1 calc R U . . .
C65 C 1.0184(7) 0.2759(4) 0.1617(5) 0.0329(19) Uani 1 1 d . . . . .
H65 H 1.0763 0.2537 0.1888 0.039 Uiso 1 1 calc R U . . .
C66 C 0.9549(7) 0.3230(4) 0.1964(5) 0.0317(19) Uani 1 1 d . . . . .
H66 H 0.9679 0.3320 0.2481 0.038 Uiso 1 1 calc R U . . .
C67 C 0.8720(6) 0.3579(4) 0.1574(5) 0.0264(17) Uani 1 1 d . . . . .
C68 C 0.8633(9) 0.4499(5) 0.2577(6) 0.044(2) Uani 1 1 d . . . . .
H68A H 0.8872 0.4204 0.2992 0.067 Uiso 1 1 calc R U . . .
H68B H 0.8146 0.4850 0.2762 0.067 Uiso 1 1 calc R U . . .
H68C H 0.9272 0.4712 0.2361 0.067 Uiso 1 1 calc R U . . .
C69 C 0.8024(7) 0.4080(5) 0.1980(5) 0.034(2) Uani 1 1 d . . . . .
H69 H 0.7710 0.4402 0.1599 0.041 Uiso 1 1 calc R U . . .
C70 C 0.7064(8) 0.3732(6) 0.2353(6) 0.059(3) Uani 1 1 d . . . . .
H70A H 0.6599 0.3507 0.1970 0.088 Uiso 1 1 calc R U . . .
H70B H 0.6634 0.4071 0.2613 0.088 Uiso 1 1 calc R U . . .
H70C H 0.7345 0.3395 0.2713 0.088 Uiso 1 1 calc R U . . .
C71 C 0.7396(6) 0.5122(4) -0.1537(4) 0.0236(16) Uani 1 1 d . . . . .
C72 C 0.7929(6) 0.4810(5) -0.2129(4) 0.0264(15) Uani 1 1 d . . . . .
C73 C 0.9380(7) 0.3958(5) -0.2483(5) 0.036(2) Uani 1 1 d . . . . .
H73A H 0.9260 0.4037 -0.3021 0.055 Uiso 1 1 calc R U . . .
H73B H 0.9625 0.3491 -0.2400 0.055 Uiso 1 1 calc R U . . .
H73C H 0.9939 0.4271 -0.2284 0.055 Uiso 1 1 calc R U . . .
C74 C 0.8305(6) 0.4075(4) -0.2083(5) 0.0276(18) Uani 1 1 d . . . . .
H74 H 0.8440 0.3961 -0.1543 0.033 Uiso 1 1 calc R U . . .
C75 C 0.7434(8) 0.3580(5) -0.2402(6) 0.042(2) Uani 1 1 d . . . . .
H75A H 0.6769 0.3620 -0.2118 0.063 Uiso 1 1 calc R U . . .
H75B H 0.7713 0.3116 -0.2364 0.063 Uiso 1 1 calc R U . . .
H75C H 0.7267 0.3690 -0.2928 0.063 Uiso 1 1 calc R U . . .
C76 C 0.8117(7) 0.5180(5) -0.2758(4) 0.0302(19) Uani 1 1 d . . . . .
H76 H 0.8444 0.4965 -0.3169 0.036 Uiso 1 1 calc R U . . .
C77 C 0.7837(7) 0.5875(5) -0.2813(5) 0.0334(19) Uani 1 1 d . . . . .
H77 H 0.7986 0.6130 -0.3248 0.040 Uiso 1 1 calc R U . . .
C78 C 0.7340(7) 0.6169(4) -0.2215(4) 0.0276(17) Uani 1 1 d . . . . .
H78 H 0.7163 0.6636 -0.2240 0.033 Uiso 1 1 calc R U . . .
C79 C 0.7088(6) 0.5811(4) -0.1581(4) 0.0254(16) Uani 1 1 d . . . . .
C80 C 0.7199(8) 0.6739(5) -0.0612(5) 0.040(2) Uani 1 1 d . . . . .
H80A H 0.7856 0.6543 -0.0369 0.060 Uiso 1 1 calc R U . . .
H80B H 0.6779 0.6980 -0.0239 0.060 Uiso 1 1 calc R U . . .
H80C H 0.7411 0.7057 -0.1002 0.060 Uiso 1 1 calc R U . . .
C81 C 0.6497(7) 0.6174(4) -0.0964(5) 0.0290(18) Uani 1 1 d . . . . .
H81 H 0.6348 0.5835 -0.0565 0.035 Uiso 1 1 calc R U . . .
C82 C 0.5400(8) 0.6455(5) -0.1258(5) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.4996 0.6637 -0.0841 0.062 Uiso 1 1 calc R U . . .
H82B H 0.4975 0.6092 -0.1503 0.062 Uiso 1 1 calc R U . . .
H82C H 0.5527 0.6816 -0.1620 0.062 Uiso 1 1 calc R U . . .
C83 C 0.6383(6) 0.6243(4) 0.1155(4) 0.0236(16) Uani 1 1 d . . . . .
C84 C 0.5334(7) 0.6519(4) 0.1012(5) 0.0312(18) Uani 1 1 d . . . . .
C85 C 0.4443(7) 0.6111(5) 0.0647(5) 0.036(2) Uani 1 1 d . . . . .
H85A H 0.3820 0.6407 0.0518 0.055 Uiso 1 1 calc R U . . .
H85B H 0.4212 0.5757 0.0991 0.055 Uiso 1 1 calc R U . . .
H85C H 0.4708 0.5902 0.0191 0.055 Uiso 1 1 calc R U . . .
C86 C 0.5155(8) 0.7195(5) 0.1188(5) 0.045(2) Uani 1 1 d . . . . .
H86 H 0.4459 0.7393 0.1083 0.054 Uiso 1 1 calc R U . . .
C87 C 0.5999(10) 0.7586(5) 0.1518(6) 0.055(3) Uani 1 1 d . . . . .
H87 H 0.5877 0.8048 0.1633 0.066 Uiso 1 1 calc R U . . .
C88 C 0.6989(9) 0.7301(5) 0.1675(5) 0.042(2) Uani 1 1 d . . . . .
H88 H 0.7554 0.7571 0.1897 0.051 Uiso 1 1 calc R U . . .
C89 C 0.7203(7) 0.6626(4) 0.1520(5) 0.0311(18) Uani 1 1 d . . . . .
C90 C 0.8297(7) 0.6333(4) 0.1780(5) 0.0305(19) Uani 1 1 d . . . . .
H90A H 0.8337 0.5857 0.1628 0.046 Uiso 1 1 calc R U . . .
H90B H 0.8375 0.6365 0.2326 0.046 Uiso 1 1 calc R U . . .
H90C H 0.8887 0.6588 0.1553 0.046 Uiso 1 1 calc R U . . .
C91 C 0.397(2) 0.4662(17) 0.2157(14) 0.048(7) Uani 0.494(18) 1 d . . P A 1
H91A H 0.4357 0.4244 0.2297 0.072 Uiso 0.494(18) 1 calc R U P A 1
H91B H 0.3567 0.4826 0.2584 0.072 Uiso 0.494(18) 1 calc R U P A 1
H91C H 0.4497 0.5006 0.2011 0.072 Uiso 0.494(18) 1 calc R U P A 1
C92 C 0.3201(15) 0.4526(10) 0.1529(12) 0.049(6) Uani 0.494(18) 1 d . . P A 1
H92A H 0.2727 0.4139 0.1653 0.059 Uiso 0.494(18) 1 calc R U P A 1
H92B H 0.2728 0.4926 0.1438 0.059 Uiso 0.494(18) 1 calc R U P A 1
C93 C 0.3110(15) 0.4238(11) 0.0219(11) 0.033(5) Uani 0.494(18) 1 d . . P A 1
H93A H 0.2464 0.4539 0.0214 0.040 Uiso 0.494(18) 1 calc R U P A 1
H93B H 0.3519 0.4330 -0.0237 0.040 Uiso 0.494(18) 1 calc R U P A 1
C94 C 0.278(3) 0.358(3) 0.022(3) 0.050(9) Uani 0.494(18) 1 d . . P A 1
H94A H 0.3406 0.3285 0.0343 0.076 Uiso 0.494(18) 1 calc R U P A 1
H94B H 0.2468 0.3458 -0.0274 0.076 Uiso 0.494(18) 1 calc R U P A 1
H94C H 0.2223 0.3516 0.0596 0.076 Uiso 0.494(18) 1 calc R U P A 1
N1 N 0.3543(5) 0.4603(3) 0.4145(4) 0.0224(14) Uani 1 1 d . . . . .
N2 N 0.2163(5) 0.6323(3) 0.4785(3) 0.0220(13) Uani 1 1 d . . . . .
N3 N 0.2968(4) 0.5454(3) 0.6010(3) 0.0182(13) Uani 1 1 d . . . . .
N4 N 0.6534(5) 0.5559(3) 0.0949(4) 0.0247(14) Uani 1 1 d . . . . .
N5 N 0.7763(5) 0.3847(3) 0.0369(3) 0.0207(13) Uani 1 1 d . . . . .
N6 N 0.7188(5) 0.4724(3) -0.0872(3) 0.0193(13) Uani 1 1 d . . . . .
O1 O 0.6317(5) 0.5878(4) 0.4110(4) 0.0444(17) Uani 1 1 d . . . . .
O2 O 0.3784(12) 0.4373(9) 0.0860(11) 0.036(4) Uani 0.494(18) 1 d . . P A 1
Na1 Na 0.4634(3) 0.55399(17) 0.4450(2) 0.0368(8) Uani 1 1 d . . . . .
Na2 Na 0.5478(3) 0.46122(19) 0.0761(3) 0.0593(13) Uani 1 1 d . U . . .
Re1 Re 0.17907(2) 0.52924(2) 0.51066(2) 0.01766(8) Uani 1 1 d . . . . .
Re2 Re 0.83240(2) 0.48393(2) 0.00571(2) 0.01788(8) Uani 1 1 d . . . . .
C92A C 0.394(3) 0.4245(15) 0.2044(14) 0.060(8) Uani 0.506(18) 1 d . . P A 2
H92C H 0.4260 0.3817 0.2238 0.072 Uiso 0.506(18) 1 calc R U P A 2
H92D H 0.3206 0.4298 0.2250 0.072 Uiso 0.506(18) 1 calc R U P A 2
C93A C 0.302(2) 0.3769(12) 0.0978(16) 0.072(8) Uani 0.506(18) 1 d . . P A 2
H93C H 0.2306 0.3928 0.1150 0.086 Uiso 0.506(18) 1 calc R U P A 2
H93D H 0.3161 0.3315 0.1197 0.086 Uiso 0.506(18) 1 calc R U P A 2
C91A C 0.463(2) 0.4806(14) 0.2280(13) 0.057(6) Uani 0.506(18) 1 d . . P A 2
H91D H 0.5375 0.4725 0.2127 0.086 Uiso 0.506(18) 1 calc R U P A 2
H91E H 0.4620 0.4850 0.2825 0.086 Uiso 0.506(18) 1 calc R U P A 2
H91F H 0.4348 0.5223 0.2047 0.086 Uiso 0.506(18) 1 calc R U P A 2
O2A O 0.3849(14) 0.4221(9) 0.1242(12) 0.047(5) Uani 0.506(18) 1 d . . P A 2
C94A C 0.297(5) 0.371(4) 0.011(3) 0.11(3) Uani 0.506(18) 1 d . . P A 2
H94D H 0.2701 0.4137 -0.0103 0.172 Uiso 0.506(18) 1 calc R U P A 2
H94E H 0.2466 0.3343 -0.0035 0.172 Uiso 0.506(18) 1 calc R U P A 2
H94F H 0.3696 0.3612 -0.0064 0.172 Uiso 0.506(18) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.294(9) . ?
C1 Re1 1.821(7) . ?
C1 Na1 2.612(8) . ?
C2 C6 1.401(12) . ?
C2 C3 1.407(12) . ?
C2 Re1 2.202(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(13) . ?
C3 Re1 2.288(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(12) . ?
C4 Re1 2.340(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(14) . ?
C5 Re1 2.314(7) . ?
C5 H5 0.9500 . ?
C6 Re1 2.219(7) . ?
C6 H6 0.9500 . ?
C7 N1 1.403(10) . ?
C7 C8 1.404(12) . ?
C7 C13 1.405(11) . ?
C8 C10 1.382(13) . ?
C8 C9 1.508(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.383(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.485(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.502(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.329(10) . ?
C16 C17 1.404(11) . ?
C16 Na1 3.027(8) . ?
C17 C18 1.415(11) . ?
C17 Na1 2.541(8) . ?
C17 H17 0.9500 . ?
C18 N2 1.345(9) . ?
C18 C19 1.537(11) . ?
C18 Na1 2.974(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C28 1.398(11) . ?
C20 N2 1.409(10) . ?
C20 C21 1.414(11) . ?
C21 C25 1.393(13) . ?
C21 C23 1.510(13) . ?
C22 C23 1.509(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(17) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.357(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(11) . ?
C27 H27 0.9500 . ?
C28 C30 1.525(11) . ?
C29 C30 1.519(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.542(12) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C40 1.396(11) . ?
C32 C33 1.405(10) . ?
C32 N3 1.453(9) . ?
C33 C37 1.415(11) . ?
C33 C35 1.518(13) . ?
C34 C35 1.540(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.514(13) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.364(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(11) . ?
C39 H39 0.9500 . ?
C41 C42 1.532(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 C42 1.528(11) . ?
C42 C43 1.533(12) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.442(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O1 1.400(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O1 1.431(12) . ?
C46 C47 1.473(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N4 1.275(9) . ?
C48 Re2 1.832(7) . ?
C48 Na2 2.634(8) . ?
C49 C50 1.431(14) . ?
C49 C53 1.441(15) . ?
C49 Re2 2.171(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.437(14) . ?
C50 Re2 2.220(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(13) . ?
C51 Re2 2.349(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.416(13) . ?
C52 Re2 2.353(8) . ?
C52 H52 0.9500 . ?
C53 Re2 2.271(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.520(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N5 1.309(10) . ?
C55 C56 1.394(11) . ?
C55 Na2 2.841(9) . ?
C56 C57 1.432(10) . ?
C56 Na2 2.558(9) . ?
C56 H56 0.9500 . ?
C57 N6 1.309(9) . ?
C57 C58 1.518(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C67 1.391(11) . ?
C59 C60 1.409(11) . ?
C59 N5 1.460(9) . ?
C60 C64 1.377(12) . ?
C60 C62 1.534(13) . ?
C61 C62 1.498(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.569(15) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.373(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.392(12) . ?
C66 H66 0.9500 . ?
C67 C69 1.510(12) . ?
C68 C69 1.524(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.536(13) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.407(10) . ?
C71 C79 1.415(11) . ?
C71 N6 1.456(9) . ?
C72 C76 1.370(11) . ?
C72 C74 1.526(12) . ?
C73 C74 1.539(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.540(12) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.418(13) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.380(10) . ?
C78 H78 0.9500 . ?
C79 C81 1.521(11) . ?
C80 C81 1.532(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.528(12) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C89 1.400(12) . ?
C83 C84 1.410(11) . ?
C83 N4 1.415(10) . ?
C84 C86 1.391(12) . ?
C84 C85 1.488(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.403(15) . ?
C86 H86 0.9500 . ?
C87 C88 1.356(14) . ?
C87 H87 0.9500 . ?
C88 C89 1.388(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.517(12) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.46(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O2 1.45(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.37(6) . ?
C93 O2 1.41(3) . ?
C93 Na2 3.11(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N1 Na1 2.336(7) . ?
N2 Re1 2.169(6) . ?
N3 Re1 2.149(6) . ?
N4 Na2 2.291(7) . ?
N5 Re2 2.157(6) . ?
N6 Re2 2.139(6) . ?
O1 Na1 2.270(6) . ?
O2 Na2 2.141(15) . ?
Na2 O2A 2.334(18) . ?
Na2 C92A 3.11(3) . ?
C92A O2A 1.44(3) . ?
C92A C91A 1.44(4) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A O2A 1.42(3) . ?
C93A C94A 1.55(7) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?

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 Re1 176.8(6) . . ?
N1 C1 Na1 63.3(4) . . ?
Re1 C1 Na1 114.3(4) . . ?
C6 C2 C3 109.8(8) . . ?
C6 C2 Re1 72.2(5) . . ?
C3 C2 Re1 75.1(5) . . ?
C6 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?
Re1 C2 H2 119.3 . . ?
C4 C3 C2 107.4(8) . . ?
C4 C3 Re1 74.3(5) . . ?
C2 C3 Re1 68.5(4) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Re1 C3 H3 122.6 . . ?
C5 C4 C3 109.3(8) . . ?
C5 C4 Re1 71.4(4) . . ?
C3 C4 Re1 70.3(4) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Re1 C4 H4 124.5 . . ?
C4 C5 C6 106.9(8) . . ?
C4 C5 Re1 73.4(4) . . ?
C6 C5 Re1 67.7(4) . . ?
C4 C5 H5 126.5 . . ?
C6 C5 H5 126.5 . . ?
Re1 C5 H5 123.9 . . ?
C2 C6 C5 106.5(8) . . ?
C2 C6 Re1 70.9(4) . . ?
C5 C6 Re1 74.8(4) . . ?
C2 C6 H6 126.7 . . ?
C5 C6 H6 126.7 . . ?
Re1 C6 H6 119.6 . . ?
N1 C7 C8 123.7(7) . . ?
N1 C7 C13 116.3(7) . . ?
C8 C7 C13 119.9(7) . . ?
C10 C8 C7 119.1(8) . . ?
C10 C8 C9 119.1(8) . . ?
C7 C8 C9 121.5(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 121.4(9) . . ?
C8 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.8(9) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C7 118.4(8) . . ?
C12 C13 C14 120.4(8) . . ?
C7 C13 C14 121.2(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 122.5(7) . . ?
N3 C16 C15 120.1(7) . . ?
C17 C16 C15 117.3(7) . . ?
N3 C16 Na1 100.6(5) . . ?
C17 C16 Na1 56.6(4) . . ?
C15 C16 Na1 110.4(5) . . ?
C16 C17 C18 127.3(7) . . ?
C16 C17 Na1 95.9(5) . . ?
C18 C17 Na1 93.0(5) . . ?
C16 C17 H17 116.3 . . ?
C18 C17 H17 116.3 . . ?
Na1 C17 H17 79.9 . . ?
N2 C18 C17 125.1(8) . . ?
N2 C18 C19 119.2(7) . . ?
C17 C18 C19 115.7(7) . . ?
N2 C18 Na1 100.1(5) . . ?
C17 C18 Na1 58.6(4) . . ?
C19 C18 Na1 111.7(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C20 N2 120.6(7) . . ?
C28 C20 C21 120.0(8) . . ?
N2 C20 C21 119.4(7) . . ?
C25 C21 C20 118.2(9) . . ?
C25 C21 C23 119.9(8) . . ?
C20 C21 C23 121.9(8) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C21 115.3(10) . . ?
C22 C23 C24 107.4(8) . . ?
C21 C23 C24 112.4(10) . . ?
C22 C23 H23 107.1 . . ?
C21 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 122.8(8) . . ?
C26 C25 H25 118.6 . . ?
C21 C25 H25 118.6 . . ?
C25 C26 C27 118.5(8) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C28 121.6(8) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C20 118.8(7) . . ?
C27 C28 C30 117.9(7) . . ?
C20 C28 C30 123.3(7) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C28 110.3(8) . . ?
C29 C30 C31 108.4(7) . . ?
C28 C30 C31 111.7(7) . . ?
C29 C30 H30 108.8 . . ?
C28 C30 H30 108.8 . . ?
C31 C30 H30 108.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C32 C33 121.4(7) . . ?
C40 C32 N3 120.8(7) . . ?
C33 C32 N3 117.8(7) . . ?
C32 C33 C37 117.4(8) . . ?
C32 C33 C35 123.2(7) . . ?
C37 C33 C35 119.4(7) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 114.6(7) . . ?
C36 C35 C34 107.0(7) . . ?
C33 C35 C34 111.9(7) . . ?
C36 C35 H35 107.7 . . ?
C33 C35 H35 107.7 . . ?
C34 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 121.5(8) . . ?
C38 C37 H37 119.2 . . ?
C33 C37 H37 119.2 . . ?
C37 C38 C39 119.8(8) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 121.2(8) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 C32 118.6(7) . . ?
C39 C40 C42 118.2(7) . . ?
C32 C40 C42 123.1(7) . . ?
C40 C42 C41 111.7(7) . . ?
C40 C42 C43 110.8(7) . . ?
C41 C42 C43 110.4(7) . . ?
C40 C42 H42 107.9 . . ?
C41 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 C44 109.5(8) . . ?
O1 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
O1 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O1 C46 C47 108.9(8) . . ?
O1 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
O1 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 Re2 174.5(7) . . ?
N4 C48 Na2 60.4(4) . . ?
Re2 C48 Na2 114.2(4) . . ?
C50 C49 C53 109.4(8) . . ?
C50 C49 Re2 72.9(5) . . ?
C53 C49 Re2 74.9(5) . . ?
C50 C49 H49 125.3 . . ?
C53 C49 H49 125.3 . . ?
Re2 C49 H49 118.7 . . ?
C49 C50 C51 105.7(9) . . ?
C49 C50 Re2 69.1(5) . . ?
C51 C50 Re2 76.6(5) . . ?
C49 C50 H50 127.1 . . ?
C51 C50 H50 127.1 . . ?
Re2 C50 H50 119.2 . . ?
C52 C51 C50 109.0(8) . . ?
C52 C51 Re2 73.0(5) . . ?
C50 C51 Re2 66.9(4) . . ?
C52 C51 H51 125.5 . . ?
C50 C51 H51 125.5 . . ?
Re2 C51 H51 126.2 . . ?
C51 C52 C53 110.2(10) . . ?
C51 C52 Re2 72.7(5) . . ?
C53 C52 Re2 69.0(5) . . ?
C51 C52 H52 124.9 . . ?
C53 C52 H52 124.9 . . ?
Re2 C52 H52 125.0 . . ?
C52 C53 C49 105.7(8) . . ?
C52 C53 Re2 75.4(5) . . ?
C49 C53 Re2 67.3(4) . . ?
C52 C53 H53 127.1 . . ?
C49 C53 H53 127.1 . . ?
Re2 C53 H53 121.9 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 C56 123.1(8) . . ?
N5 C55 C54 122.1(7) . . ?
C56 C55 C54 114.8(7) . . ?
N5 C55 Na2 97.5(5) . . ?
C56 C55 Na2 64.0(5) . . ?
C54 C55 Na2 105.9(5) . . ?
C55 C56 C57 128.0(6) . . ?
C55 C56 Na2 86.6(5) . . ?
C57 C56 Na2 101.3(5) . . ?
C55 C56 H56 116.0 . . ?
C57 C56 H56 116.0 . . ?
Na2 C56 H56 80.9 . . ?
N6 C57 C56 121.9(7) . . ?
N6 C57 C58 121.2(7) . . ?
C56 C57 C58 116.9(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C67 C59 C60 120.2(7) . . ?
C67 C59 N5 120.4(7) . . ?
C60 C59 N5 119.4(7) . . ?
C64 C60 C59 119.0(8) . . ?
C64 C60 C62 118.7(8) . . ?
C59 C60 C62 122.3(7) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 C60 111.9(9) . . ?
C61 C62 C63 110.0(8) . . ?
C60 C62 C63 109.7(9) . . ?
C61 C62 H62 108.4 . . ?
C60 C62 H62 108.4 . . ?
C63 C62 H62 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C60 121.4(8) . . ?
C65 C64 H64 119.3 . . ?
C60 C64 H64 119.3 . . ?
C64 C65 C66 119.3(8) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C67 121.5(9) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C59 C67 C66 118.5(8) . . ?
C59 C67 C69 121.6(7) . . ?
C66 C67 C69 119.8(8) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 C68 115.1(8) . . ?
C67 C69 C70 111.7(8) . . ?
C68 C69 C70 107.5(7) . . ?
C67 C69 H69 107.4 . . ?
C68 C69 H69 107.4 . . ?
C70 C69 H69 107.4 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C79 120.6(7) . . ?
C72 C71 N6 118.6(6) . . ?
C79 C71 N6 120.8(6) . . ?
C76 C72 C71 118.9(8) . . ?
C76 C72 C74 119.5(7) . . ?
C71 C72 C74 121.6(7) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 C73 112.3(7) . . ?
C72 C74 C75 112.4(7) . . ?
C73 C74 C75 108.9(7) . . ?
C72 C74 H74 107.7 . . ?
C73 C74 H74 107.7 . . ?
C75 C74 H74 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 C77 121.7(8) . . ?
C72 C76 H76 119.1 . . ?
C77 C76 H76 119.1 . . ?
C78 C77 C76 117.8(8) . . ?
C78 C77 H77 121.1 . . ?
C76 C77 H77 121.1 . . ?
C77 C78 C79 122.8(8) . . ?
C77 C78 H78 118.6 . . ?
C79 C78 H78 118.6 . . ?
C78 C79 C71 118.2(7) . . ?
C78 C79 C81 118.8(7) . . ?
C71 C79 C81 123.0(7) . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 C82 110.9(7) . . ?
C79 C81 C80 111.6(7) . . ?
C82 C81 C80 110.4(8) . . ?
C79 C81 H81 107.9 . . ?
C82 C81 H81 107.9 . . ?
C80 C81 H81 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C89 C83 C84 120.5(7) . . ?
C89 C83 N4 122.7(7) . . ?
C84 C83 N4 116.7(7) . . ?
C86 C84 C83 118.7(9) . . ?
C86 C84 C85 119.9(8) . . ?
C83 C84 C85 121.3(7) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 C87 120.2(9) . . ?
C84 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C88 C87 C86 119.8(9) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 122.1(10) . . ?
C87 C88 H88 119.0 . . ?
C89 C88 H88 119.0 . . ?
C88 C89 C83 118.4(9) . . ?
C88 C89 C90 118.5(8) . . ?
C83 C89 C90 123.1(7) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O2 C92 C91 110.5(16) . . ?
O2 C92 H92A 109.5 . . ?
C91 C92 H92A 109.5 . . ?
O2 C92 H92B 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C94 C93 O2 110(2) . . ?
C94 C93 Na2 120.0(18) . . ?
O2 C93 Na2 36.2(8) . . ?
C94 C93 H93A 109.7 . . ?
O2 C93 H93A 109.7 . . ?
Na2 C93 H93A 126.5 . . ?
C94 C93 H93B 109.7 . . ?
O2 C93 H93B 109.7 . . ?
Na2 C93 H93B 73.7 . . ?
H93A C93 H93B 108.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C1 N1 C7 131.5(6) . . ?
C1 N1 Na1 87.0(5) . . ?
C7 N1 Na1 139.8(5) . . ?
C18 N2 C20 118.6(6) . . ?
C18 N2 Re1 122.8(5) . . ?
C20 N2 Re1 118.6(5) . . ?
C16 N3 C32 118.4(6) . . ?
C16 N3 Re1 125.8(5) . . ?
C32 N3 Re1 115.6(4) . . ?
C48 N4 C83 129.1(7) . . ?
C48 N4 Na2 90.6(5) . . ?
C83 N4 Na2 137.7(5) . . ?
C55 N5 C59 118.4(6) . . ?
C55 N5 Re2 126.4(5) . . ?
C59 N5 Re2 115.2(4) . . ?
C57 N6 C71 116.6(6) . . ?
C57 N6 Re2 126.5(5) . . ?
C71 N6 Re2 116.7(4) . . ?
C45 O1 C46 112.7(7) . . ?
C45 O1 Na1 126.2(6) . . ?
C46 O1 Na1 119.6(6) . . ?
C93 O2 C92 114.8(15) . . ?
C93 O2 Na2 120.9(13) . . ?
C92 O2 Na2 122.1(14) . . ?
O1 Na1 N1 133.4(3) . . ?
O1 Na1 C17 108.9(3) . . ?
N1 Na1 C17 117.5(3) . . ?
O1 Na1 C1 162.8(3) . . ?
N1 Na1 C1 29.7(2) . . ?
C17 Na1 C1 88.3(3) . . ?
O1 Na1 C18 116.5(3) . . ?
N1 Na1 C18 106.4(2) . . ?
C17 Na1 C18 28.4(2) . . ?
C1 Na1 C18 78.1(2) . . ?
O1 Na1 C16 120.7(3) . . ?
N1 Na1 C16 100.1(2) . . ?
C17 Na1 C16 27.5(2) . . ?
C1 Na1 C16 75.2(2) . . ?
C18 Na1 C16 49.8(2) . . ?
O2 Na2 N4 135.3(5) . . ?
N4 Na2 O2A 134.6(5) . . ?
O2 Na2 C56 103.9(5) . . ?
N4 Na2 C56 113.7(3) . . ?
O2A Na2 C56 111.2(5) . . ?
O2 Na2 C48 161.7(6) . . ?
N4 Na2 C48 28.9(2) . . ?
O2A Na2 C48 162.4(5) . . ?
C56 Na2 C48 86.2(3) . . ?
O2 Na2 C55 116.4(5) . . ?
N4 Na2 C55 108.2(3) . . ?
O2A Na2 C55 114.1(5) . . ?
C56 Na2 C55 29.3(2) . . ?
C48 Na2 C55 79.8(3) . . ?
N4 Na2 C92A 115.8(6) . . ?
O2A Na2 C92A 26.0(8) . . ?
C56 Na2 C92A 128.7(6) . . ?
C48 Na2 C92A 138.4(6) . . ?
C55 Na2 C92A 118.3(6) . . ?
O2 Na2 C93 22.9(6) . . ?
N4 Na2 C93 138.9(4) . . ?
C56 Na2 C93 85.1(4) . . ?
C48 Na2 C93 150.0(4) . . ?
C55 Na2 C93 105.0(4) . . ?
C1 Re1 N3 92.7(3) . . ?
C1 Re1 N2 96.5(3) . . ?
N3 Re1 N2 85.4(2) . . ?
C1 Re1 C2 93.3(3) . . ?
N3 Re1 C2 128.0(3) . . ?
N2 Re1 C2 144.7(3) . . ?
C1 Re1 C6 116.4(3) . . ?
N3 Re1 C6 96.2(3) . . ?
N2 Re1 C6 146.8(3) . . ?
C2 Re1 C6 36.9(3) . . ?
C1 Re1 C3 105.2(3) . . ?
N3 Re1 C3 155.7(3) . . ?
N2 Re1 C3 108.3(3) . . ?
C2 Re1 C3 36.5(3) . . ?
C6 Re1 C3 61.3(3) . . ?
C1 Re1 C5 152.9(4) . . ?
N3 Re1 C5 97.1(2) . . ?
N2 Re1 C5 109.4(3) . . ?
C2 Re1 C5 61.0(3) . . ?
C6 Re1 C5 37.5(4) . . ?
C3 Re1 C5 59.8(3) . . ?
C1 Re1 C4 139.6(3) . . ?
N3 Re1 C4 127.3(3) . . ?
N2 Re1 C4 92.2(3) . . ?
C2 Re1 C4 59.8(3) . . ?
C6 Re1 C4 60.6(3) . . ?
C3 Re1 C4 35.4(3) . . ?
C5 Re1 C4 35.1(3) . . ?
C48 Re2 N6 90.6(3) . . ?
C48 Re2 N5 94.8(3) . . ?
N6 Re2 N5 84.3(2) . . ?
C48 Re2 C49 93.9(4) . . ?
N6 Re2 C49 132.0(3) . . ?
N5 Re2 C49 142.6(4) . . ?
C48 Re2 C50 115.4(4) . . ?
N6 Re2 C50 98.3(3) . . ?
N5 Re2 C50 149.6(3) . . ?
C49 Re2 C50 38.0(4) . . ?
C48 Re2 C53 108.8(3) . . ?
N6 Re2 C53 157.2(3) . . ?
N5 Re2 C53 105.3(3) . . ?
C49 Re2 C53 37.8(4) . . ?
C50 Re2 C53 62.9(4) . . ?
C48 Re2 C51 151.6(4) . . ?
N6 Re2 C51 97.6(2) . . ?
N5 Re2 C51 113.1(3) . . ?
C49 Re2 C51 60.6(3) . . ?
C50 Re2 C51 36.5(3) . . ?
C53 Re2 C51 59.7(3) . . ?
C48 Re2 C52 144.1(3) . . ?
N6 Re2 C52 125.0(3) . . ?
N5 Re2 C52 93.3(3) . . ?
C49 Re2 C52 60.3(4) . . ?
C50 Re2 C52 60.3(4) . . ?
C53 Re2 C52 35.6(3) . . ?
C51 Re2 C52 34.4(3) . . ?
O2A C92A C91A 110(2) . . ?
O2A C92A Na2 45.3(11) . . ?
C91A C92A Na2 71.0(14) . . ?
O2A C92A H92C 109.7 . . ?
C91A C92A H92C 109.7 . . ?
Na2 C92A H92C 102.5 . . ?
O2A C92A H92D 109.7 . . ?
C91A C92A H92D 109.7 . . ?
Na2 C92A H92D 146.5 . . ?
H92C C92A H92D 108.2 . . ?
O2A C93A C94A 113(3) . . ?
O2A C93A H93C 109.1 . . ?
C94A C93A H93C 109.1 . . ?
O2A C93A H93D 109.1 . . ?
C94A C93A H93D 109.1 . . ?
H93C C93A H93D 107.8 . . ?
C92A C91A H91D 109.5 . . ?
C92A C91A H91E 109.5 . . ?
H91D C91A H91E 109.5 . . ?
C92A C91A H91F 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C93A O2A C92A 112(2) . . ?
C93A O2A Na2 134.1(17) . . ?
C92A O2A Na2 108.7(16) . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -2.662
_refine_diff_density_rms         0.159


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1943020'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H49 N2 Re'
_chemical_formula_sum            'C35 H49 N2 Re'
_chemical_formula_weight         683.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   9.9082(4)
_cell_length_b                   21.1364(9)
_cell_length_c                   14.5809(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.647(2)
_cell_angle_gamma                90
_cell_volume                     3052.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38313
_cell_measurement_theta_min      1.433
_cell_measurement_theta_max      28.315

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.242
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644770
_exptl_absorpt_correction_T_max  0.745679
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            7228
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.433
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7228
_reflns_number_gt                6743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.1744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7228
_refine_ls_number_parameters     366
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6524(10) 0.2500 0.5227(6) 0.0189(19) Uani 1 2 d S T P . .
H1A H 0.5887 0.2853 0.5258 0.028 Uiso 0.5 1 d R U P . .
H1B H 0.7070 0.2500 0.4681 0.028 Uiso 1 2 d R U P . .
C2 C 0.5657(9) 0.2500 0.6969(6) 0.0192(18) Uani 1 2 d S TU P . .
H2 H 0.4859 0.2500 0.6592 0.023 Uiso 1 2 calc R U P . .
C3 C 0.6331(7) 0.3050(3) 0.7288(5) 0.0198(13) Uani 1 1 d . . . . .
H3 H 0.6064 0.3475 0.7174 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7482(7) 0.2846(3) 0.7809(4) 0.0178(13) Uani 1 1 d . . . . .
H4 H 0.8135 0.3111 0.8105 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8979(6) 0.3789(3) 0.6230(4) 0.0138(11) Uani 1 1 d . . . . .
C6 C 0.9882(7) 0.3914(3) 0.6980(5) 0.0178(12) Uani 1 1 d . . . . .
C7 C 1.2244(9) 0.3488(6) 0.6936(8) 0.059(3) Uani 1 1 d . . . . .
H7A H 1.2183 0.3352 0.6294 0.088 Uiso 1 1 calc R U . . .
H7B H 1.2902 0.3224 0.7273 0.088 Uiso 1 1 calc R U . . .
H7C H 1.2533 0.3931 0.6966 0.088 Uiso 1 1 calc R U . . .
C8 C 1.0856(8) 0.3422(3) 0.7367(6) 0.0297(18) Uani 1 1 d . . . . .
H8 H 1.0490 0.2996 0.7193 0.036 Uiso 1 1 calc R U . . .
C9 C 1.1004(8) 0.3440(4) 0.8417(6) 0.0344(18) Uani 1 1 d . . . . .
H9A H 1.1542 0.3810 0.8604 0.052 Uiso 1 1 calc R U . . .
H9B H 1.1457 0.3054 0.8635 0.052 Uiso 1 1 calc R U . . .
H9C H 1.0108 0.3468 0.8682 0.052 Uiso 1 1 calc R U . . .
C10 C 0.9912(8) 0.4524(3) 0.7352(5) 0.0226(14) Uani 1 1 d . . . . .
H10 H 1.0522 0.4618 0.7848 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9062(7) 0.4996(3) 0.7005(5) 0.0221(14) Uani 1 1 d . . . . .
H11 H 0.9091 0.5408 0.7265 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8165(7) 0.4863(3) 0.6275(5) 0.0217(13) Uani 1 1 d . . . . .
H12 H 0.7574 0.5184 0.6046 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8129(7) 0.4265(3) 0.5881(4) 0.0168(12) Uani 1 1 d . . . . .
C14 C 0.7438(9) 0.4645(4) 0.4289(5) 0.0309(17) Uani 1 1 d . . . . .
H14A H 0.7066 0.5056 0.4465 0.046 Uiso 1 1 calc R U . . .
H14B H 0.6997 0.4503 0.3714 0.046 Uiso 1 1 calc R U . . .
H14C H 0.8411 0.4686 0.4202 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7184(8) 0.4157(4) 0.5050(5) 0.0240(14) Uani 1 1 d . . . . .
H15 H 0.7368 0.3726 0.4800 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5705(8) 0.4182(4) 0.5323(6) 0.0290(16) Uani 1 1 d . . . . .
H16A H 0.5535 0.3848 0.5771 0.044 Uiso 1 1 calc R U . . .
H16B H 0.5119 0.4119 0.4778 0.044 Uiso 1 1 calc R U . . .
H16C H 0.5514 0.4595 0.5596 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0479(8) 0.3651(3) 0.4685(5) 0.0259(15) Uani 1 1 d . . . . .
H17A H 0.9890 0.3814 0.4187 0.039 Uiso 1 1 calc R U . . .
H17B H 1.1347 0.3524 0.4436 0.039 Uiso 1 1 calc R U . . .
H17C H 1.0630 0.3983 0.5146 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9824(6) 0.3091(3) 0.5120(4) 0.0150(12) Uani 1 1 d . . . . .
C19 C 1.0100(10) 0.2500 0.4760(6) 0.0200(19) Uani 1 2 d S T P . .
H19 H 1.0537 0.2500 0.4188 0.024 Uiso 1 2 calc R U P . .
C20 C 0.8463(10) 0.2500 0.0418(7) 0.023(2) Uani 1 2 d S T P . .
H20A H 0.8015 0.2500 -0.0189 0.035 Uiso 1 2 d R U P . .
H20B H 0.9003 0.2112 0.0468 0.035 Uiso 1 1 d R U . . .
C21 C 0.8976(10) 0.2500 0.2281(7) 0.028(2) Uani 1 2 d S T P . .
H21 H 0.9830 0.2500 0.2001 0.034 Uiso 1 2 calc R U P . .
C22 C 0.8245(7) 0.1947(4) 0.2521(5) 0.0239(15) Uani 1 1 d . . . . .
H22 H 0.8530 0.1521 0.2457 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7002(7) 0.2160(4) 0.2875(4) 0.0221(14) Uani 1 1 d . . . . .
H23 H 0.6292 0.1897 0.3078 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5829(6) 0.1218(3) 0.1154(4) 0.0123(11) Uani 1 1 d . . . . .
C25 C 0.4804(6) 0.1104(3) 0.1788(4) 0.0183(12) Uani 1 1 d . . . . .
C26 C 0.2507(9) 0.1509(6) 0.1346(8) 0.053(3) Uani 1 1 d . . . . .
H26A H 0.2770 0.1554 0.0707 0.080 Uiso 1 1 calc R U . . .
H26B H 0.1829 0.1830 0.1486 0.080 Uiso 1 1 calc R U . . .
H26C H 0.2127 0.1086 0.1439 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3749(8) 0.1597(3) 0.1982(6) 0.0297(17) Uani 1 1 d . U . . .
H27 H 0.4144 0.2021 0.1850 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3323(11) 0.1595(4) 0.2984(7) 0.046(3) Uani 1 1 d . . . . .
H28A H 0.3034 0.1169 0.3154 0.069 Uiso 1 1 calc R U . . .
H28B H 0.2574 0.1892 0.3058 0.069 Uiso 1 1 calc R U . . .
H28C H 0.4089 0.1724 0.3381 0.069 Uiso 1 1 calc R U . . .
C29 C 0.4761(8) 0.0508(3) 0.2204(5) 0.0231(14) Uani 1 1 d . . . . .
H29 H 0.4079 0.0424 0.2631 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5664(7) 0.0047(3) 0.2015(4) 0.0195(13) Uani 1 1 d . . . . .
H30 H 0.5618 -0.0351 0.2315 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6650(7) 0.0159(3) 0.1383(5) 0.0205(13) Uani 1 1 d . U . . .
H31 H 0.7275 -0.0167 0.1250 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6750(6) 0.0744(3) 0.0933(4) 0.0155(12) Uani 1 1 d . . . . .
C33 C 0.7665(8) 0.0317(4) -0.0525(5) 0.0322(18) Uani 1 1 d . . . . .
H33A H 0.7962 -0.0091 -0.0270 0.048 Uiso 1 1 calc R U . . .
H33B H 0.8225 0.0429 -0.1044 0.048 Uiso 1 1 calc R U . . .
H33C H 0.6718 0.0286 -0.0734 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7805(7) 0.0832(4) 0.0221(5) 0.0214(14) Uani 1 1 d . . . . .
H34 H 0.7661 0.1254 -0.0076 0.026 Uiso 1 1 calc R U . . .
C35 C 0.9230(7) 0.0814(4) 0.0644(5) 0.0305(17) Uani 1 1 d . . . . .
H35A H 0.9303 0.1120 0.1147 0.046 Uiso 1 1 calc R U . . .
H35B H 0.9882 0.0920 0.0175 0.046 Uiso 1 1 calc R U . . .
H35C H 0.9420 0.0388 0.0882 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4707(7) 0.1350(3) -0.0603(5) 0.0194(13) Uani 1 1 d . . . . .
H36A H 0.5465 0.1112 -0.0848 0.029 Uiso 1 1 calc R U . . .
H36B H 0.4117 0.1497 -0.1110 0.029 Uiso 1 1 calc R U . . .
H36C H 0.4194 0.1076 -0.0198 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5236(6) 0.1908(3) -0.0071(4) 0.0131(11) Uani 1 1 d . . . . .
C38 C 0.5031(8) 0.2500 -0.0478(5) 0.0106(15) Uani 1 2 d S T P . .
H38 H 0.4717 0.2500 -0.1100 0.013 Uiso 1 2 calc R U P . .
N1 N 0.8993(5) 0.3162(3) 0.5835(3) 0.0139(10) Uani 1 1 d . . . . .
N2 N 0.5899(5) 0.1834(2) 0.0734(3) 0.0085(9) Uani 1 1 d . . . . .
Re1 Re 0.78116(3) 0.2500 0.64185(2) 0.00957(9) Uani 1 2 d S T P . .
Re2 Re 0.69637(3) 0.2500 0.14605(2) 0.01094(9) Uani 1 2 d S T P . .


_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 Re1 2.126(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9751 . ?
C2 C3 1.413(9) 4_565 ?
C2 C3 1.413(9) . ?
C2 Re1 2.302(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(9) . ?
C3 Re1 2.284(6) . ?
C3 H3 0.9500 . ?
C4 C4 1.462(14) 4_565 ?
C4 Re1 2.189(6) . ?
C4 H4 0.9500 . ?
C5 C13 1.399(8) . ?
C5 C6 1.417(9) . ?
C5 N1 1.445(8) . ?
C6 C10 1.400(9) . ?
C6 C8 1.516(9) . ?
C7 C8 1.535(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.534(12) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.391(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(10) . ?
C12 H12 0.9500 . ?
C13 C15 1.527(10) . ?
C14 C15 1.541(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.531(10) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.501(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.355(8) . ?
C18 C19 1.385(7) . ?
C19 C18 1.385(7) 4_565 ?
C19 H19 0.9500 . ?
C20 Re2 2.156(10) . ?
C20 H20A 0.9792 . ?
C20 H20B 0.9800 . ?
C21 C22 1.424(10) . ?
C21 C22 1.424(10) 4_565 ?
C21 Re2 2.296(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.421(10) . ?
C22 Re2 2.292(6) . ?
C22 H22 0.9500 . ?
C23 C23 1.439(16) 4_565 ?
C23 Re2 2.184(6) . ?
C23 H23 0.9500 . ?
C24 C32 1.399(8) . ?
C24 C25 1.414(9) . ?
C24 N2 1.441(7) . ?
C25 C29 1.399(9) . ?
C25 C27 1.508(9) . ?
C26 C27 1.530(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(12) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.356(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(9) . ?
C31 H31 0.9500 . ?
C32 C34 1.505(9) . ?
C33 C34 1.543(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.525(10) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.498(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N2 1.338(8) . ?
C37 C38 1.397(7) . ?
C38 C37 1.397(7) 4_565 ?
C38 H38 0.9500 . ?
N1 Re1 2.028(5) . ?
N2 Re2 2.038(5) . ?
Re1 N1 2.028(5) 4_565 ?
Re1 C4 2.189(6) 4_565 ?
Re1 C3 2.284(6) 4_565 ?
Re2 N2 2.038(5) 4_565 ?
Re2 C23 2.184(6) 4_565 ?
Re2 C22 2.292(6) 4_565 ?

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
Re1 C1 H1A 109.5 . . ?
Re1 C1 H1B 109.5 . . ?
H1A C1 H1B 114.3 . . ?
C3 C2 C3 110.8(8) 4_565 . ?
C3 C2 Re1 71.4(4) 4_565 . ?
C3 C2 Re1 71.4(4) . . ?
C3 C2 H2 124.6 4_565 . ?
C3 C2 H2 124.6 . . ?
Re1 C2 H2 124.2 . . ?
C2 C3 C4 106.9(6) . . ?
C2 C3 Re1 72.8(4) . . ?
C4 C3 Re1 67.9(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
Re1 C3 H3 124.4 . . ?
C3 C4 C4 107.7(4) . 4_565 ?
C3 C4 Re1 75.2(4) . . ?
C4 C4 Re1 70.49(18) 4_565 . ?
C3 C4 H4 126.2 . . ?
C4 C4 H4 126.2 4_565 . ?
Re1 C4 H4 120.0 . . ?
C13 C5 C6 120.4(6) . . ?
C13 C5 N1 121.8(6) . . ?
C6 C5 N1 117.7(5) . . ?
C10 C6 C5 118.5(6) . . ?
C10 C6 C8 118.8(6) . . ?
C5 C6 C8 122.7(6) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 113.3(7) . . ?
C6 C8 C7 110.7(8) . . ?
C9 C8 C7 110.2(6) . . ?
C6 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C7 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C6 C10 H10 119.6 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C5 119.8(6) . . ?
C12 C13 C15 118.2(6) . . ?
C5 C13 C15 122.0(6) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 111.0(6) . . ?
C13 C15 C14 111.3(6) . . ?
C16 C15 C14 110.0(6) . . ?
C13 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 121.6(6) . . ?
N1 C18 C17 121.2(6) . . ?
C19 C18 C17 117.3(6) . . ?
C18 C19 C18 128.7(8) . 4_565 ?
C18 C19 H19 115.7 . . ?
C18 C19 H19 115.7 4_565 . ?
Re2 C20 H20A 109.5 . . ?
Re2 C20 H20B 109.5 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C22 110.3(9) . 4_565 ?
C22 C21 Re2 71.8(4) . . ?
C22 C21 Re2 71.8(4) 4_565 . ?
C22 C21 H21 124.9 . . ?
C22 C21 H21 124.9 4_565 . ?
Re2 C21 H21 123.1 . . ?
C23 C22 C21 106.4(7) . . ?
C23 C22 Re2 67.4(4) . . ?
C21 C22 Re2 72.1(5) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
Re2 C22 H22 125.3 . . ?
C22 C23 C23 108.4(5) . 4_565 ?
C22 C23 Re2 75.7(4) . . ?
C23 C23 Re2 70.8(2) 4_565 . ?
C22 C23 H23 125.8 . . ?
C23 C23 H23 125.8 4_565 . ?
Re2 C23 H23 119.5 . . ?
C32 C24 C25 121.0(6) . . ?
C32 C24 N2 120.6(5) . . ?
C25 C24 N2 118.4(5) . . ?
C29 C25 C24 117.8(6) . . ?
C29 C25 C27 120.7(6) . . ?
C24 C25 C27 121.4(6) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C26 110.6(7) . . ?
C25 C27 C28 112.9(7) . . ?
C26 C27 C28 109.8(7) . . ?
C25 C27 H27 107.8 . . ?
C26 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C25 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C25 C29 H29 119.0 . . ?
C29 C30 C31 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C24 C32 C31 117.9(6) . . ?
C24 C32 C34 122.7(6) . . ?
C31 C32 C34 119.4(6) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 111.8(6) . . ?
C32 C34 C33 110.4(6) . . ?
C35 C34 C33 109.3(6) . . ?
C32 C34 H34 108.4 . . ?
C35 C34 H34 108.4 . . ?
C33 C34 H34 108.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 122.7(6) . . ?
N2 C37 C36 121.1(6) . . ?
C38 C37 C36 116.2(6) . . ?
C37 C38 C37 127.1(8) 4_565 . ?
C37 C38 H38 116.4 4_565 . ?
C37 C38 H38 116.4 . . ?
C18 N1 C5 115.0(5) . . ?
C18 N1 Re1 128.1(4) . . ?
C5 N1 Re1 116.9(4) . . ?
C37 N2 C24 116.8(5) . . ?
C37 N2 Re2 127.5(4) . . ?
C24 N2 Re2 115.7(4) . . ?
N1 Re1 N1 87.3(3) 4_565 . ?
N1 Re1 C1 89.8(2) 4_565 . ?
N1 Re1 C1 89.8(2) . . ?
N1 Re1 C4 136.3(2) 4_565 . ?
N1 Re1 C4 105.2(2) . . ?
C1 Re1 C4 130.9(3) . . ?
N1 Re1 C4 105.2(2) 4_565 4_565 ?
N1 Re1 C4 136.3(2) . 4_565 ?
C1 Re1 C4 130.9(3) . 4_565 ?
C4 Re1 C4 39.0(4) . 4_565 ?
N1 Re1 C3 166.4(2) 4_565 . ?
N1 Re1 C3 105.6(2) . . ?
C1 Re1 C3 94.2(3) . . ?
C4 Re1 C3 36.9(2) . . ?
C4 Re1 C3 62.7(2) 4_565 . ?
N1 Re1 C3 105.6(2) 4_565 4_565 ?
N1 Re1 C3 166.4(2) . 4_565 ?
C1 Re1 C3 94.2(3) . 4_565 ?
C4 Re1 C3 62.7(2) . 4_565 ?
C4 Re1 C3 36.9(2) 4_565 4_565 ?
C3 Re1 C3 61.2(4) . 4_565 ?
N1 Re1 C2 134.34(16) 4_565 . ?
N1 Re1 C2 134.34(16) . . ?
C1 Re1 C2 75.2(4) . . ?
C4 Re1 C2 60.8(3) . . ?
C4 Re1 C2 60.8(3) 4_565 . ?
C3 Re1 C2 35.9(2) . . ?
C3 Re1 C2 35.9(2) 4_565 . ?
N2 Re2 N2 87.4(3) 4_565 . ?
N2 Re2 C20 89.4(2) 4_565 . ?
N2 Re2 C20 89.4(2) . . ?
N2 Re2 C23 135.5(2) 4_565 . ?
N2 Re2 C23 105.0(2) . . ?
C20 Re2 C23 132.2(3) . . ?
N2 Re2 C23 105.0(2) 4_565 4_565 ?
N2 Re2 C23 135.5(2) . 4_565 ?
C20 Re2 C23 132.2(3) . 4_565 ?
C23 Re2 C23 38.5(4) . 4_565 ?
N2 Re2 C22 166.2(2) 4_565 . ?
N2 Re2 C22 105.5(2) . . ?
C20 Re2 C22 95.5(3) . . ?
C23 Re2 C22 36.9(3) . . ?
C23 Re2 C22 62.4(3) 4_565 . ?
N2 Re2 C22 105.5(2) 4_565 4_565 ?
N2 Re2 C22 166.2(2) . 4_565 ?
C20 Re2 C22 95.5(3) . 4_565 ?
C23 Re2 C22 62.4(3) . 4_565 ?
C23 Re2 C22 36.9(3) 4_565 4_565 ?
C22 Re2 C22 61.3(4) . 4_565 ?
N2 Re2 C21 134.40(15) 4_565 . ?
N2 Re2 C21 134.40(15) . . ?
C20 Re2 C21 76.2(4) . . ?
C23 Re2 C21 61.1(3) . . ?
C23 Re2 C21 61.1(3) 4_565 . ?
C22 Re2 C21 36.2(2) . . ?
C22 Re2 C21 36.2(2) 4_565 . ?

_refine_diff_density_max         2.163
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.263


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1943021'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Re1       1.96 eA-3  
RESPONSE: Peaks of residual density in this range are routine for
structures containing heavy atoms. In this case, consider that a 2 e-
peak corresponds to less than 3% of the density associated with Re.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H102 N8 Re2 Zr, 2(C6 H14)'
_chemical_formula_sum            'C90 H130 N8 Re2 Zr'
_chemical_formula_weight         1787.63

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'
Zr Zr -2.9673 0.5597 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   40.420(6)
_cell_length_b                   9.9942(12)
_cell_length_c                   28.451(4)
_cell_angle_alpha                90
_cell_angle_beta                 134.070(4)
_cell_angle_gamma                90
_cell_volume                     8258(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6268
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      23.45

_exptl_crystal_description       lath
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.097
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            35861
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.402
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7556
_reflns_number_gt                5825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7556
_refine_ls_number_parameters     468
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5578(2) 0.1882(5) 0.1945(3) 0.0357(15) Uani 1 1 d . . . . .
H1 H 0.5530 0.1424 0.2186 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5966(2) 0.1806(5) 0.2035(3) 0.0341(15) Uani 1 1 d . . . . .
H2 H 0.6231 0.1278 0.2358 0.041 Uiso 1 1 calc R U . . .
C3 C 0.59054(19) 0.2612(5) 0.1585(3) 0.0314(14) Uani 1 1 d . . . . .
H3 H 0.6118 0.2712 0.1544 0.038 Uiso 1 1 calc R U . . .
C4 C 0.54729(18) 0.3267(5) 0.1194(3) 0.0270(13) Uani 1 1 d . . . . .
H4 H 0.5345 0.3895 0.0854 0.032 Uiso 1 1 calc R U . . .
C5 C 0.52698(19) 0.2792(5) 0.1416(3) 0.0288(13) Uani 1 1 d . . . . .
H5 H 0.4975 0.3041 0.1239 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5848(2) 0.6929(7) 0.3553(4) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.6029 0.6161 0.3664 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5783(2) 0.7951(8) 0.3200(4) 0.0518(19) Uani 1 1 d . . . . .
H7 H 0.5909 0.8020 0.3017 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5514(3) 0.8875(6) 0.3138(4) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.5424 0.9709 0.2918 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5389(3) 0.8385(10) 0.3459(4) 0.079(3) Uani 1 1 d . U . . .
H9 H 0.5193 0.8796 0.3489 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5620(3) 0.7145(9) 0.3728(4) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.5614 0.6568 0.3987 0.090 Uiso 1 1 calc R U . . .
C11 C 0.65789(16) 0.2721(5) 0.3572(2) 0.0194(11) Uani 1 1 d . . . . .
C12 C 0.69014(16) 0.1885(5) 0.3668(2) 0.0208(11) Uani 1 1 d . . . . .
C13 C 0.7267(2) 0.1234(6) 0.3245(4) 0.0498(19) Uani 1 1 d . . . . .
H13A H 0.7464 0.0565 0.3592 0.075 Uiso 1 1 calc R U . . .
H13B H 0.7427 0.1611 0.3131 0.075 Uiso 1 1 calc R U . . .
H13C H 0.6980 0.0811 0.2859 0.075 Uiso 1 1 calc R U . . .
C14 C 0.71591(19) 0.2336(5) 0.3484(3) 0.0318(14) Uani 1 1 d . . . . .
H14 H 0.6957 0.2993 0.3117 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7601(2) 0.3050(8) 0.4036(4) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.7790 0.2485 0.4428 0.124 Uiso 1 1 calc R U . . .
H15B H 0.7532 0.3894 0.4127 0.124 Uiso 1 1 calc R U . . .
H15C H 0.7770 0.3235 0.3912 0.124 Uiso 1 1 calc R U . . .
C16 C 0.69909(17) 0.0639(5) 0.3950(2) 0.0248(12) Uani 1 1 d . . . . .
H16 H 0.7208 0.0066 0.4017 0.030 Uiso 1 1 calc R U . . .
C17 C 0.67690(17) 0.0209(5) 0.4138(2) 0.0254(12) Uani 1 1 d . . . . .
H17 H 0.6831 -0.0652 0.4325 0.030 Uiso 1 1 calc R U . . .
C18 C 0.64602(17) 0.1045(5) 0.4049(2) 0.0248(12) Uani 1 1 d . . . . .
H18 H 0.6313 0.0754 0.4184 0.030 Uiso 1 1 calc R U . . .
C19 C 0.63555(16) 0.2306(5) 0.3768(2) 0.0197(11) Uani 1 1 d . . . . .
C20 C 0.55469(19) 0.2618(6) 0.3273(3) 0.0405(16) Uani 1 1 d . . . . .
H20A H 0.5445 0.2318 0.2862 0.061 Uiso 1 1 calc R U . . .
H20B H 0.5334 0.3301 0.3182 0.061 Uiso 1 1 calc R U . . .
H20C H 0.5551 0.1856 0.3494 0.061 Uiso 1 1 calc R U . . .
C21 C 0.60292(19) 0.3209(5) 0.3713(3) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.6005 0.4069 0.3511 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6209(2) 0.3539(6) 0.4384(3) 0.0410(16) Uani 1 1 d . . . . .
H22A H 0.6245 0.2710 0.4600 0.062 Uiso 1 1 calc R U . . .
H22B H 0.5989 0.4127 0.4327 0.062 Uiso 1 1 calc R U . . .
H22C H 0.6507 0.3992 0.4654 0.062 Uiso 1 1 calc R U . . .
C23 C 0.70300(17) 0.5021(5) 0.4328(2) 0.0269(13) Uani 1 1 d . . . . .
H23A H 0.6892 0.5400 0.4476 0.040 Uiso 1 1 calc R U . . .
H23B H 0.7303 0.5543 0.4511 0.040 Uiso 1 1 calc R U . . .
H23C H 0.7119 0.4091 0.4476 0.040 Uiso 1 1 calc R U . . .
C24 C 0.66833(16) 0.5068(5) 0.3588(2) 0.0195(11) Uani 1 1 d . . . . .
C25 C 0.66253(17) 0.6324(5) 0.3324(3) 0.0210(12) Uani 1 1 d . . . . .
H25 H 0.6735 0.7072 0.3605 0.025 Uiso 1 1 calc R U . . .
C26 C 0.64221(17) 0.6594(5) 0.2688(3) 0.0212(12) Uani 1 1 d . . . . .
C27 C 0.64865(18) 0.8002(5) 0.2559(3) 0.0285(13) Uani 1 1 d . . . . .
H27A H 0.6600 0.7953 0.2347 0.043 Uiso 1 1 calc R U . . .
H27B H 0.6710 0.8484 0.2975 0.043 Uiso 1 1 calc R U . . .
H27C H 0.6191 0.8475 0.2273 0.043 Uiso 1 1 calc R U . . .
C28 C 0.60795(17) 0.5987(5) 0.1621(2) 0.0198(11) Uani 1 1 d . . . . .
C29 C 0.56831(17) 0.6669(5) 0.1084(2) 0.0224(12) Uani 1 1 d . . . . .
C30 C 0.48704(19) 0.6490(6) 0.0565(3) 0.0377(15) Uani 1 1 d . . . . .
H30A H 0.4777 0.6527 0.0142 0.057 Uiso 1 1 calc R U . . .
H30B H 0.4636 0.6923 0.0529 0.057 Uiso 1 1 calc R U . . .
H30C H 0.4905 0.5554 0.0696 0.057 Uiso 1 1 calc R U . . .
C31 C 0.53222(17) 0.7205(5) 0.1071(3) 0.0279(13) Uani 1 1 d . . . . .
H31 H 0.5435 0.7046 0.1510 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5259(2) 0.8725(5) 0.0939(3) 0.0390(15) Uani 1 1 d . . . . .
H32A H 0.5557 0.9175 0.1270 0.058 Uiso 1 1 calc R U . . .
H32B H 0.5042 0.9068 0.0959 0.058 Uiso 1 1 calc R U . . .
H32C H 0.5139 0.8896 0.0504 0.058 Uiso 1 1 calc R U . . .
C33 C 0.56131(18) 0.6866(5) 0.0537(3) 0.0281(13) Uani 1 1 d . . . . .
H33 H 0.5340 0.7307 0.0168 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5923(2) 0.6449(6) 0.0511(3) 0.0348(15) Uani 1 1 d . . . . .
H34 H 0.5867 0.6614 0.0132 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6320(2) 0.5783(5) 0.1044(3) 0.0288(13) Uani 1 1 d . . . . .
H35 H 0.6536 0.5485 0.1029 0.035 Uiso 1 1 calc R U . . .
C36 C 0.64021(18) 0.5552(5) 0.1601(3) 0.0228(12) Uani 1 1 d . . . . .
C37 C 0.7009(2) 0.3796(6) 0.2004(3) 0.0453(17) Uani 1 1 d . . . . .
H37A H 0.7111 0.4230 0.1814 0.068 Uiso 1 1 calc R U . . .
H37B H 0.6756 0.3179 0.1684 0.068 Uiso 1 1 calc R U . . .
H37C H 0.7267 0.3298 0.2396 0.068 Uiso 1 1 calc R U . . .
C38 C 0.68447(18) 0.4854(5) 0.2187(3) 0.0298(13) Uani 1 1 d . . . . .
H38 H 0.6778 0.4385 0.2425 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7239(2) 0.5821(6) 0.2670(3) 0.0449(17) Uani 1 1 d . . . . .
H39A H 0.7289 0.6381 0.2442 0.067 Uiso 1 1 calc R U . . .
H39B H 0.7520 0.5315 0.3017 0.067 Uiso 1 1 calc R U . . .
H39C H 0.7161 0.6391 0.2863 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7087(2) 0.7168(6) 0.5523(3) 0.0463(17) Uani 1 1 d . . . . .
H40A H 0.7335 0.7224 0.6001 0.069 Uiso 1 1 calc R U . . .
H40B H 0.7219 0.7163 0.5337 0.069 Uiso 1 1 calc R U . . .
H40C H 0.6911 0.6343 0.5399 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6772(2) 0.8359(6) 0.5264(3) 0.0366(15) Uani 1 1 d . . . . .
H41A H 0.6533 0.8326 0.4780 0.044 Uiso 1 1 calc R U . . .
H41B H 0.6953 0.9189 0.5398 0.044 Uiso 1 1 calc R U . . .
C42 C 0.65393(19) 0.8403(5) 0.5511(3) 0.0295(13) Uani 1 1 d . . . . .
H42A H 0.6779 0.8410 0.5996 0.035 Uiso 1 1 calc R U . . .
H42B H 0.6355 0.7578 0.5370 0.035 Uiso 1 1 calc R U . . .
C43 C 0.62273(19) 0.9608(6) 0.5272(3) 0.0340(14) Uani 1 1 d . . . . .
H43A H 0.6404 1.0431 0.5375 0.041 Uiso 1 1 calc R U . . .
H43B H 0.5969 0.9553 0.4791 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6032(2) 0.9721(6) 0.5572(3) 0.0381(15) Uani 1 1 d . . . . .
H44A H 0.5780 1.0387 0.5321 0.046 Uiso 1 1 calc R U . . .
H44B H 0.5898 0.8847 0.5529 0.046 Uiso 1 1 calc R U . . .
C45 C 0.6381(2) 1.0123(6) 0.6282(3) 0.0374(15) Uani 1 1 d . . . . .
H45A H 0.6634 0.9476 0.6535 0.056 Uiso 1 1 calc R U . . .
H45B H 0.6233 1.0140 0.6446 0.056 Uiso 1 1 calc R U . . .
H45C H 0.6501 1.1014 0.6327 0.056 Uiso 1 1 calc R U . . .
N1 N 0.55202(13) 0.4973(4) 0.22636(19) 0.0191(9) Uani 1 1 d . . . . .
N2 N 0.52526(15) 0.5543(4) 0.2255(2) 0.0233(10) Uani 1 1 d . . . . .
N3 N 0.64556(13) 0.3986(4) 0.32360(19) 0.0168(9) Uani 1 1 d . . . . .
N4 N 0.61728(14) 0.5717(4) 0.2200(2) 0.0191(10) Uani 1 1 d . . . . .
Zr1 Zr 0.5000 0.68926(7) 0.2500 0.02308(18) Uani 1 2 d S T P . .
Re1 Re 0.58595(2) 0.39856(2) 0.21963(2) 0.01774(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(8) . ?
C1 C5 1.427(8) . ?
C1 Re1 2.257(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(8) . ?
C2 Re1 2.327(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(7) . ?
C3 Re1 2.322(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(7) . ?
C4 Re1 2.211(5) . ?
C4 H4 0.9500 . ?
C5 Re1 2.162(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.323(9) . ?
C6 C10 1.337(10) . ?
C6 Zr1 2.538(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.343(9) . ?
C7 Zr1 2.517(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(11) . ?
C8 Zr1 2.508(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(11) . ?
C9 Zr1 2.484(7) . ?
C9 H9 0.9500 . ?
C10 Zr1 2.524(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(7) . ?
C11 C19 1.412(6) . ?
C11 N3 1.448(6) . ?
C12 C16 1.387(7) . ?
C12 C14 1.525(7) . ?
C13 C14 1.507(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.505(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(7) . ?
C18 H18 0.9500 . ?
C19 C21 1.514(7) . ?
C20 C21 1.524(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.535(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N3 1.318(6) . ?
C24 C25 1.396(7) . ?
C25 C26 1.398(7) . ?
C25 H25 0.9500 . ?
C26 N4 1.328(6) . ?
C26 C27 1.521(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.400(7) . ?
C28 C36 1.412(7) . ?
C28 N4 1.437(6) . ?
C29 C33 1.387(7) . ?
C29 C31 1.531(7) . ?
C30 C31 1.503(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.543(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.370(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(7) . ?
C35 H35 0.9500 . ?
C36 C38 1.522(7) . ?
C37 C38 1.522(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.521(8) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.508(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.516(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.520(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.507(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 N2 1.208(5) . ?
N1 Re1 1.805(4) . ?
N2 Zr1 2.082(4) . ?
N3 Re1 2.154(4) . ?
N4 Re1 2.140(4) . ?
Zr1 N2 2.082(4) 2_655 ?
Zr1 C9 2.484(7) 2_655 ?
Zr1 C8 2.508(6) 2_655 ?
Zr1 C7 2.517(6) 2_655 ?
Zr1 C10 2.524(7) 2_655 ?
Zr1 C6 2.538(7) 2_655 ?

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
C2 C1 C5 105.7(5) . . ?
C2 C1 Re1 74.9(3) . . ?
C5 C1 Re1 67.6(3) . . ?
C2 C1 H1 127.1 . . ?
C5 C1 H1 127.1 . . ?
Re1 C1 H1 122.1 . . ?
C3 C2 C1 110.1(5) . . ?
C3 C2 Re1 72.5(3) . . ?
C1 C2 Re1 69.5(3) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Re1 C2 H2 124.7 . . ?
C2 C3 C4 108.8(5) . . ?
C2 C3 Re1 72.9(3) . . ?
C4 C3 Re1 67.5(3) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Re1 C3 H3 125.5 . . ?
C5 C4 C3 106.0(5) . . ?
C5 C4 Re1 69.2(3) . . ?
C3 C4 Re1 76.1(3) . . ?
C5 C4 H4 127.0 . . ?
C3 C4 H4 127.0 . . ?
Re1 C4 H4 119.7 . . ?
C4 C5 C1 109.4(5) . . ?
C4 C5 Re1 73.0(3) . . ?
C1 C5 Re1 74.8(3) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Re1 C5 H5 118.7 . . ?
C7 C6 C10 109.4(7) . . ?
C7 C6 Zr1 73.9(4) . . ?
C10 C6 Zr1 74.1(4) . . ?
C7 C6 H6 125.3 . . ?
C10 C6 H6 125.3 . . ?
Zr1 C6 H6 118.5 . . ?
C6 C7 C8 110.3(7) . . ?
C6 C7 Zr1 75.7(4) . . ?
C8 C7 Zr1 74.1(4) . . ?
C6 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
Zr1 C7 H7 117.0 . . ?
C7 C8 C9 107.4(7) . . ?
C7 C8 Zr1 74.8(4) . . ?
C9 C8 Zr1 72.8(4) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Zr1 C8 H8 118.1 . . ?
C8 C9 C10 105.0(6) . . ?
C8 C9 Zr1 74.6(4) . . ?
C10 C9 Zr1 75.2(4) . . ?
C8 C9 H9 127.5 . . ?
C10 C9 H9 127.5 . . ?
Zr1 C9 H9 115.3 . . ?
C6 C10 C9 107.8(7) . . ?
C6 C10 Zr1 75.3(4) . . ?
C9 C10 Zr1 72.1(4) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Zr1 C10 H10 118.5 . . ?
C12 C11 C19 120.6(4) . . ?
C12 C11 N3 119.6(4) . . ?
C19 C11 N3 119.7(4) . . ?
C16 C12 C11 118.7(4) . . ?
C16 C12 C14 119.9(4) . . ?
C11 C12 C14 121.4(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C13 108.1(5) . . ?
C15 C14 C12 112.3(5) . . ?
C13 C14 C12 114.8(4) . . ?
C15 C14 H14 107.1 . . ?
C13 C14 H14 107.1 . . ?
C12 C14 H14 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 121.4(5) . . ?
C12 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 122.1(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C11 118.1(4) . . ?
C18 C19 C21 119.6(4) . . ?
C11 C19 C21 122.3(4) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C20 112.3(4) . . ?
C19 C21 C22 112.1(5) . . ?
C20 C21 C22 109.4(5) . . ?
C19 C21 H21 107.6 . . ?
C20 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 124.2(5) . . ?
N3 C24 C23 120.8(4) . . ?
C25 C24 C23 115.0(4) . . ?
C24 C25 C26 126.7(5) . . ?
C24 C25 H25 116.6 . . ?
C26 C25 H25 116.6 . . ?
N4 C26 C25 124.1(5) . . ?
N4 C26 C27 119.5(5) . . ?
C25 C26 C27 116.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C36 119.6(5) . . ?
C29 C28 N4 122.0(4) . . ?
C36 C28 N4 118.3(4) . . ?
C33 C29 C28 118.6(5) . . ?
C33 C29 C31 118.4(5) . . ?
C28 C29 C31 123.0(4) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C31 C29 111.0(5) . . ?
C30 C31 C32 110.5(5) . . ?
C29 C31 C32 110.0(4) . . ?
C30 C31 H31 108.4 . . ?
C29 C31 H31 108.4 . . ?
C32 C31 H31 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 122.4(5) . . ?
C34 C33 H33 118.8 . . ?
C29 C33 H33 118.8 . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C28 119.9(5) . . ?
C35 C36 C38 119.3(5) . . ?
C28 C36 C38 120.8(5) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 108.6(5) . . ?
C39 C38 C36 113.1(4) . . ?
C37 C38 C36 113.8(5) . . ?
C39 C38 H38 107.0 . . ?
C37 C38 H38 107.0 . . ?
C36 C38 H38 107.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40 C41 C42 112.4(5) . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 113.8(5) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 113.6(5) . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 114.1(5) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 N1 Re1 172.7(4) . . ?
N1 N2 Zr1 160.0(4) . . ?
C24 N3 C11 118.5(4) . . ?
C24 N3 Re1 124.5(3) . . ?
C11 N3 Re1 116.7(3) . . ?
C26 N4 C28 118.5(4) . . ?
C26 N4 Re1 123.7(3) . . ?
C28 N4 Re1 117.6(3) . . ?
N2 Zr1 N2 99.3(2) 2_655 . ?
N2 Zr1 C9 132.3(2) 2_655 2_655 ?
N2 Zr1 C9 96.0(3) . 2_655 ?
N2 Zr1 C9 96.0(3) 2_655 . ?
N2 Zr1 C9 132.3(2) . . ?
C9 Zr1 C9 106.2(6) 2_655 . ?
N2 Zr1 C8 113.7(2) 2_655 2_655 ?
N2 Zr1 C8 128.4(3) . 2_655 ?
C9 Zr1 C8 32.6(3) 2_655 2_655 ?
C9 Zr1 C8 83.9(3) . 2_655 ?
N2 Zr1 C8 128.4(3) 2_655 . ?
N2 Zr1 C8 113.7(2) . . ?
C9 Zr1 C8 83.9(3) 2_655 . ?
C9 Zr1 C8 32.6(3) . . ?
C8 Zr1 C8 75.6(4) 2_655 . ?
N2 Zr1 C7 130.3(2) 2_655 . ?
N2 Zr1 C7 84.1(2) . . ?
C9 Zr1 C7 96.0(3) 2_655 . ?
C9 Zr1 C7 52.5(2) . . ?
C8 Zr1 C7 101.1(3) 2_655 . ?
C8 Zr1 C7 31.0(2) . . ?
N2 Zr1 C7 84.1(2) 2_655 2_655 ?
N2 Zr1 C7 130.3(2) . 2_655 ?
C9 Zr1 C7 52.5(2) 2_655 2_655 ?
C9 Zr1 C7 96.0(3) . 2_655 ?
C8 Zr1 C7 31.0(2) 2_655 2_655 ?
C8 Zr1 C7 101.1(3) . 2_655 ?
C7 Zr1 C7 130.3(4) . 2_655 ?
N2 Zr1 C10 81.2(2) 2_655 . ?
N2 Zr1 C10 106.4(3) . . ?
C9 Zr1 C10 136.1(4) 2_655 . ?
C9 Zr1 C10 32.8(3) . . ?
C8 Zr1 C10 116.6(3) 2_655 . ?
C8 Zr1 C10 52.7(3) . . ?
C7 Zr1 C10 51.0(2) . . ?
C7 Zr1 C10 123.0(3) 2_655 . ?
N2 Zr1 C10 106.4(3) 2_655 2_655 ?
N2 Zr1 C10 81.2(2) . 2_655 ?
C9 Zr1 C10 32.8(3) 2_655 2_655 ?
C9 Zr1 C10 136.1(4) . 2_655 ?
C8 Zr1 C10 52.7(3) 2_655 2_655 ?
C8 Zr1 C10 116.6(3) . 2_655 ?
C7 Zr1 C10 123.0(3) . 2_655 ?
C7 Zr1 C10 51.0(2) 2_655 2_655 ?
C10 Zr1 C10 168.5(4) . 2_655 ?
N2 Zr1 C6 80.2(2) 2_655 2_655 ?
N2 Zr1 C6 100.9(2) . 2_655 ?
C9 Zr1 C6 52.5(2) 2_655 2_655 ?
C9 Zr1 C6 126.2(3) . 2_655 ?
C8 Zr1 C6 51.4(2) 2_655 2_655 ?
C8 Zr1 C6 127.0(3) . 2_655 ?
C7 Zr1 C6 148.3(3) . 2_655 ?
C7 Zr1 C6 30.3(2) 2_655 2_655 ?
C10 Zr1 C6 149.1(2) . 2_655 ?
C10 Zr1 C6 30.6(2) 2_655 2_655 ?
N2 Zr1 C6 100.9(2) 2_655 . ?
N2 Zr1 C6 80.2(2) . . ?
C9 Zr1 C6 126.3(3) 2_655 . ?
C9 Zr1 C6 52.5(2) . . ?
C8 Zr1 C6 127.0(3) 2_655 . ?
C8 Zr1 C6 51.4(2) . . ?
C7 Zr1 C6 30.3(2) . . ?
C7 Zr1 C6 148.3(3) 2_655 . ?
C10 Zr1 C6 30.6(2) . . ?
C10 Zr1 C6 149.1(2) 2_655 . ?
C6 Zr1 C6 178.4(3) 2_655 . ?
N1 Re1 N4 92.76(16) . . ?
N1 Re1 N3 93.50(16) . . ?
N4 Re1 N3 84.29(15) . . ?
N1 Re1 C5 91.99(19) . . ?
N4 Re1 C5 132.60(19) . . ?
N3 Re1 C5 142.35(18) . . ?
N1 Re1 C4 114.00(19) . . ?
N4 Re1 C4 98.86(18) . . ?
N3 Re1 C4 152.00(17) . . ?
C5 Re1 C4 37.86(19) . . ?
N1 Re1 C1 106.85(19) . . ?
N4 Re1 C1 157.07(18) . . ?
N3 Re1 C1 105.73(19) . . ?
C5 Re1 C1 37.6(2) . . ?
C4 Re1 C1 62.6(2) . . ?
N1 Re1 C3 149.91(18) . . ?
N4 Re1 C3 97.24(17) . . ?
N3 Re1 C3 115.65(17) . . ?
C5 Re1 C3 60.64(19) . . ?
C4 Re1 C3 36.40(18) . . ?
C1 Re1 C3 59.85(19) . . ?
N1 Re1 C2 142.31(19) . . ?
N4 Re1 C2 124.59(19) . . ?
N3 Re1 C2 95.01(17) . . ?
C5 Re1 C2 60.3(2) . . ?
C4 Re1 C2 60.2(2) . . ?
C1 Re1 C2 35.7(2) . . ?
C3 Re1 C2 34.61(19) . . ?

_refine_diff_density_max         1.750
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.136


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1943024'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H92 N4 Na O2 Re2, C24 H32 Na O8, C4 H10 O'
_chemical_formula_sum            'C98 H134 N4 Na2 O11 Re2'
_chemical_formula_weight         1962.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0389 0.0265 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   26.7486(11)
_cell_length_b                   14.7414(6)
_cell_length_c                   23.3350(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9201.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    138595
_cell_measurement_theta_min      2.290
_cell_measurement_theta_max      28.309

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             4040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            138595
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10596
_reflns_number_gt                9791
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0093P)²+15.3966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10596
_refine_ls_number_parameters     586
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.33016(8) 0.65387(14) 0.83399(9) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.44508(8) 0.65657(17) 0.78210(10) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.4390 0.6820 0.7453 0.030 Uiso 1 1 calc R U . . .
C3 C 0.42318(8) 0.57571(15) 0.80515(10) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.4007 0.5366 0.7855 0.028 Uiso 1 1 calc R U . . .
C4 C 0.44079(9) 0.56342(16) 0.86312(11) 0.0255(5) Uani 1 1 d . . . . .
H4 H 0.4316 0.5167 0.8891 0.031 Uiso 1 1 calc R U . . .
C5 C 0.47500(8) 0.63610(17) 0.87323(11) 0.0265(5) Uani 1 1 d . . . . .
H5 H 0.4932 0.6453 0.9077 0.032 Uiso 1 1 calc R U . . .
C6 C 0.47762(8) 0.69133(17) 0.82494(11) 0.0267(5) Uani 1 1 d . . . . .
H6 H 0.4979 0.7439 0.8212 0.032 Uiso 1 1 calc R U . . .
C7 C 0.40376(8) 0.87158(14) 0.79717(10) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.44942(9) 0.91603(15) 0.80904(11) 0.0259(5) Uani 1 1 d . . . . .
C9 C 0.44719(11) 1.0015(2) 0.90347(13) 0.0433(7) Uani 1 1 d . . . . .
H9A H 0.4548 1.0585 0.8837 0.065 Uiso 1 1 calc R U . . .
H9B H 0.4617 1.0028 0.9420 0.065 Uiso 1 1 calc R U . . .
H9C H 0.4109 0.9941 0.9063 0.065 Uiso 1 1 calc R U . . .
C10 C 0.46929(10) 0.92216(18) 0.86981(12) 0.0347(6) Uani 1 1 d . . . . .
H10 H 0.4589 0.8653 0.8900 0.042 Uiso 1 1 calc R U . . .
C11 C 0.52654(11) 0.9266(2) 0.87279(17) 0.0526(9) Uani 1 1 d . . . . .
H11A H 0.5408 0.8770 0.8501 0.079 Uiso 1 1 calc R U . . .
H11B H 0.5373 0.9208 0.9128 0.079 Uiso 1 1 calc R U . . .
H11C H 0.5380 0.9848 0.8574 0.079 Uiso 1 1 calc R U . . .
C12 C 0.47603(9) 0.95316(16) 0.76340(13) 0.0316(6) Uani 1 1 d . . . . .
H12 H 0.5067 0.9837 0.7706 0.038 Uiso 1 1 calc R U . . .
C13 C 0.45867(9) 0.94636(16) 0.70796(12) 0.0317(6) Uani 1 1 d . . . . .
H13 H 0.4774 0.9719 0.6774 0.038 Uiso 1 1 calc R U . . .
C14 C 0.41416(9) 0.90249(16) 0.69675(11) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.4028 0.8976 0.6583 0.033 Uiso 1 1 calc R U . . .
C15 C 0.38554(8) 0.86506(15) 0.74100(10) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.30071(10) 0.88837(19) 0.69702(12) 0.0357(6) Uani 1 1 d . . . . .
H16A H 0.2975 0.9429 0.7208 0.054 Uiso 1 1 calc R U . . .
H16B H 0.2678 0.8605 0.6919 0.054 Uiso 1 1 calc R U . . .
H16C H 0.3144 0.9050 0.6595 0.054 Uiso 1 1 calc R U . . .
C17 C 0.33585(8) 0.82069(16) 0.72649(10) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.3198 0.8013 0.7632 0.029 Uiso 1 1 calc R U . . .
C18 C 0.34280(10) 0.73610(19) 0.68909(11) 0.0328(6) Uani 1 1 d . . . . .
H18A H 0.3623 0.7519 0.6550 0.049 Uiso 1 1 calc R U . . .
H18B H 0.3100 0.7129 0.6774 0.049 Uiso 1 1 calc R U . . .
H18C H 0.3605 0.6894 0.7110 0.049 Uiso 1 1 calc R U . . .
C19 C 0.32448(9) 0.96595(15) 0.85009(11) 0.0238(5) Uani 1 1 d . . . . .
H19A H 0.3502 0.9942 0.8261 0.036 Uiso 1 1 calc R U . . .
H19B H 0.3170 1.0055 0.8827 0.036 Uiso 1 1 calc R U . . .
H19C H 0.2941 0.9568 0.8274 0.036 Uiso 1 1 calc R U . . .
C20 C 0.34328(7) 0.87489(14) 0.87185(9) 0.0166(4) Uani 1 1 d . . . . .
C21 C 0.32053(8) 0.84231(14) 0.92262(9) 0.0164(4) Uani 1 1 d . . . . .
C22 C 0.34050(7) 0.77505(14) 0.95965(9) 0.0157(4) Uani 1 1 d . . . . .
C23 C 0.32084(9) 0.77437(16) 1.02055(10) 0.0239(5) Uani 1 1 d . . . . .
H23A H 0.2917 0.7342 1.0229 0.036 Uiso 1 1 calc R U . . .
H23B H 0.3111 0.8360 1.0316 0.036 Uiso 1 1 calc R U . . .
H23C H 0.3470 0.7524 1.0465 0.036 Uiso 1 1 calc R U . . .
C24 C 0.39399(8) 0.65137(15) 0.98368(9) 0.0182(4) Uani 1 1 d . . . . .
C25 C 0.44033(8) 0.66934(16) 1.01031(10) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.44841(12) 0.8299(2) 1.04590(19) 0.0596(11) Uani 1 1 d . . . . .
H26A H 0.4125 0.8401 1.0407 0.089 Uiso 1 1 calc R U . . .
H26B H 0.4664 0.8870 1.0401 0.089 Uiso 1 1 calc R U . . .
H26C H 0.4546 0.8076 1.0848 0.089 Uiso 1 1 calc R U . . .
C27 C 0.46653(9) 0.76006(18) 1.00263(12) 0.0322(6) Uani 1 1 d . . . . .
H27 H 0.4580 0.7832 0.9636 0.039 Uiso 1 1 calc R U . . .
C28 C 0.52370(10) 0.7544(3) 1.00657(15) 0.0481(8) Uani 1 1 d . . . . .
H28A H 0.5335 0.7416 1.0462 0.072 Uiso 1 1 calc R U . . .
H28B H 0.5383 0.8123 0.9945 0.072 Uiso 1 1 calc R U . . .
H28C H 0.5358 0.7059 0.9815 0.072 Uiso 1 1 calc R U . . .
C29 C 0.46141(9) 0.60238(18) 1.04479(10) 0.0302(5) Uani 1 1 d . . . . .
H29 H 0.4927 0.6134 1.0628 0.036 Uiso 1 1 calc R U . . .
C30 C 0.43772(10) 0.52020(18) 1.05336(11) 0.0343(6) Uani 1 1 d . . . . .
H30 H 0.4532 0.4745 1.0759 0.041 Uiso 1 1 calc R U . . .
C31 C 0.39165(10) 0.50489(17) 1.02916(11) 0.0310(6) Uani 1 1 d . . . . .
H31 H 0.3751 0.4489 1.0362 0.037 Uiso 1 1 calc R U . . .
C32 C 0.36853(9) 0.56982(15) 0.99443(9) 0.0217(4) Uani 1 1 d . . . . .
C33 C 0.28010(10) 0.52525(18) 1.01856(11) 0.0329(6) Uani 1 1 d . . . . .
H33A H 0.2907 0.4687 1.0371 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2466 0.5174 1.0024 0.049 Uiso 1 1 calc R U . . .
H33C H 0.2795 0.5742 1.0469 0.049 Uiso 1 1 calc R U . . .
C34 C 0.31684(9) 0.54924(15) 0.97065(10) 0.0226(5) Uani 1 1 d . . . . .
H34 H 0.3043 0.6051 0.9510 0.027 Uiso 1 1 calc R U . . .
C35 C 0.31890(10) 0.47287(16) 0.92641(11) 0.0310(5) Uani 1 1 d . . . . .
H35A H 0.3414 0.4902 0.8951 0.046 Uiso 1 1 calc R U . . .
H35B H 0.2853 0.4620 0.9111 0.046 Uiso 1 1 calc R U . . .
H35C H 0.3313 0.4174 0.9447 0.046 Uiso 1 1 calc R U . . .
C36 C 0.36133(9) 0.20387(15) 0.75582(10) 0.0239(5) Uani 1 1 d . . . . .
C37 C 0.40794(10) 0.16691(18) 0.76732(12) 0.0311(5) Uani 1 1 d . . . . .
H37 H 0.4162 0.1083 0.7533 0.037 Uiso 1 1 calc R U . . .
C38 C 0.44249(10) 0.21536(19) 0.79925(12) 0.0334(6) Uani 1 1 d . . . . .
H38 H 0.4746 0.1903 0.8065 0.040 Uiso 1 1 calc R U . . .
C39 C 0.43055(10) 0.29931(19) 0.82048(12) 0.0340(6) Uani 1 1 d . . . . .
H39 H 0.4546 0.3327 0.8418 0.041 Uiso 1 1 calc R U . . .
C40 C 0.38332(11) 0.33582(18) 0.81090(12) 0.0334(6) Uani 1 1 d . . . . .
H40 H 0.3749 0.3935 0.8263 0.040 Uiso 1 1 calc R U . . .
C41 C 0.34843(9) 0.28810(16) 0.77880(10) 0.0248(5) Uani 1 1 d . . . . .
C42 C 0.28983(11) 0.41279(17) 0.76915(13) 0.0355(6) Uani 1 1 d . . . . .
H42A H 0.3068 0.4419 0.8021 0.043 Uiso 1 1 calc R U . . .
H42B H 0.2534 0.4231 0.7731 0.043 Uiso 1 1 calc R U . . .
C43 C 0.30792(11) 0.45412(18) 0.71464(13) 0.0387(7) Uani 1 1 d . . . . .
H43A H 0.3004 0.5199 0.7140 0.046 Uiso 1 1 calc R U . . .
H43B H 0.3445 0.4461 0.7109 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3044(5) 0.4194(9) 0.6179(7) 0.032(3) Uani 0.518(5) 1 d . . P A 1
H44A H 0.3171 0.4821 0.6138 0.038 Uiso 0.518(5) 1 calc R U P A 1
H44B H 0.2799 0.4078 0.5869 0.038 Uiso 0.518(5) 1 calc R U P A 1
C45 C 0.3466(2) 0.3532(4) 0.6143(2) 0.0323(13) Uani 0.518(5) 1 d . . P A 1
H45A H 0.3612 0.3538 0.5753 0.039 Uiso 0.518(5) 1 calc R U P A 1
H45B H 0.3731 0.3696 0.6420 0.039 Uiso 0.518(5) 1 calc R U P A 1
C47 C 0.34367(10) 0.12470(18) 0.66842(12) 0.0340(6) Uani 1 1 d . . . . .
H47A H 0.3693 0.0792 0.6747 0.041 Uiso 0.518(5) 1 d R U P A .
H47B H 0.3163 0.0967 0.6476 0.041 Uiso 0.518(5) 1 d R U P . .
H47C H 0.3213 0.0776 0.6549 0.041 Uiso 0.482(5) 1 d R U P . .
H47D H 0.3765 0.0980 0.6734 0.041 Uiso 0.482(5) 1 d R U P . .
C48 C 0.2959(2) 0.3175(4) 0.5800(2) 0.0390(16) Uani 0.482(5) 1 d . . P A 2
H48A H 0.3163 0.3112 0.5448 0.047 Uiso 0.482(5) 1 calc R U P A 2
H48B H 0.2608 0.3282 0.5682 0.047 Uiso 0.482(5) 1 calc DR U P A 2
N1 N 0.37764(7) 0.82905(11) 0.84364(8) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.37385(6) 0.71475(11) 0.94281(7) 0.0147(3) Uani 1 1 d . . . . .
O1 O 0.28970(5) 0.62733(10) 0.81707(7) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.32568(6) 0.15904(11) 0.72320(7) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.30001(7) 0.31660(11) 0.76933(8) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.28262(7) 0.40909(14) 0.66881(8) 0.0396(5) Uani 1 1 d . . . . .
O5 O 0.29864(17) 0.2349(3) 0.61246(16) 0.0330(12) Uani 0.482(5) 1 d . . P A 2
O6 O 0.32732(14) 0.2660(3) 0.62711(15) 0.0281(10) Uani 0.518(5) 1 d . . P A 1
Na1 Na 0.2500 0.7500 0.86245(5) 0.0178(2) Uani 1 2 d S T P . .
Na2 Na 0.2500 0.2500 0.69542(6) 0.0289(3) Uani 1 2 d S T P A .
Re1 Re 0.39352(2) 0.68648(2) 0.85476(2) 0.01417(3) Uani 1 1 d . . . . .
C46 C 0.3644(3) 0.1987(8) 0.6357(4) 0.0331(19) Uani 0.518(5) 1 d . . P A 1
H46A H 0.3927 0.2247 0.6559 0.040 Uiso 0.518(5) 1 d R U P A 1
H46B H 0.3762 0.1766 0.5989 0.040 Uiso 0.518(5) 1 d R U P A 1
C49 C 0.3470(4) 0.2028(8) 0.6224(4) 0.036(2) Uani 0.482(5) 1 d . . P A 2
H49A H 0.3683 0.2514 0.6362 0.044 Uiso 0.482(5) 1 d R U P A 2
H49B H 0.3611 0.1793 0.5871 0.044 Uiso 0.482(5) 1 d R U P A 2
C50 C 0.3139(6) 0.3967(10) 0.6134(7) 0.041(4) Uani 0.482(5) 1 d . . P A 2
H50A H 0.3115 0.4522 0.5896 0.050 Uiso 0.482(5) 1 calc R U P A 2
H50B H 0.3495 0.3877 0.6236 0.050 Uiso 0.482(5) 1 calc R U P A 2
C51 C 0.29178(15) 0.2768(2) 0.40821(17) 0.0612(11) Uani 1 1 d . . . . .
H51A H 0.2787 0.3253 0.3829 0.073 Uiso 1 1 calc R U . B 1
H51B H 0.2985 0.2243 0.3830 0.073 Uiso 1 1 calc R U . B 1
C52 C 0.3451(2) 0.3112(4) 0.4281(2) 0.0406(9) Uani 0.563(5) 1 d . . P C 1
H52A H 0.3603 0.2661 0.4535 0.061 Uiso 0.563(5) 1 calc R U P C 1
H52B H 0.3416 0.3689 0.4486 0.061 Uiso 0.563(5) 1 calc R U P C 1
H52C H 0.3665 0.3200 0.3944 0.061 Uiso 0.563(5) 1 calc R U P C 1
O7 O 0.2500 0.2500 0.44287(14) 0.0837(15) Uani 1 2 d DS TU P C .
C53 C 0.3210(2) 0.3021(5) 0.4654(3) 0.0406(9) Uani 0.437(5) 1 d D U P C 2
H53A H 0.3020 0.3478 0.4868 0.061 Uiso 0.437(5) 1 calc DR U P C 2
H53B H 0.3540 0.3263 0.4557 0.061 Uiso 0.437(5) 1 calc DR U P C 2
H53C H 0.3249 0.2476 0.4891 0.061 Uiso 0.437(5) 1 calc DR U P C 2
H21 H 0.2969(10) 0.8818(18) 0.9381(11) 0.023(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.217(3) . ?
C1 Re1 1.827(2) . ?
C1 Na1 2.655(2) . ?
C2 C6 1.421(3) . ?
C2 C3 1.433(3) . ?
C2 Re1 2.230(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.444(3) . ?
C3 Re1 2.153(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(4) . ?
C4 Re1 2.220(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 Re1 2.342(2) . ?
C5 H5 0.9500 . ?
C6 Re1 2.356(2) . ?
C6 H6 0.9500 . ?
C7 C15 1.402(3) . ?
C7 C8 1.413(3) . ?
C7 N1 1.434(3) . ?
C8 C12 1.393(3) . ?
C8 C10 1.517(4) . ?
C9 C10 1.528(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.519(3) . ?
C16 C17 1.534(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.521(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.317(3) . ?
C20 C21 1.416(3) . ?
C20 Na1 3.109(2) . ?
C21 C22 1.419(3) . ?
C21 Na1 2.717(2) . ?
C21 H21 0.93(3) . ?
C22 N2 1.319(3) . ?
C22 C23 1.515(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.404(3) . ?
C24 C25 1.412(3) . ?
C24 N2 1.440(3) . ?
C25 C29 1.393(3) . ?
C25 C27 1.520(3) . ?
C26 C27 1.521(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.534(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.520(3) . ?
C33 C34 1.530(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.529(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(3) . ?
C36 O2 1.387(3) . ?
C36 C41 1.396(3) . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(4) . ?
C40 H40 0.9500 . ?
C41 O3 1.379(3) . ?
C42 O3 1.444(3) . ?
C42 C43 1.491(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O4 1.429(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O4 1.331(16) . ?
C44 C45 1.495(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O6 1.417(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C46 1.443(12) . ?
C47 O2 1.457(3) . ?
C47 C49 1.577(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C48 C50 1.484(17) . ?
C48 O5 1.436(7) . ?
C48 Na2 3.123(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1 Re1 2.1598(17) . ?
N2 Re1 2.1615(17) . ?
O1 Na1 2.3491(16) . ?
O2 Na2 2.5133(17) . ?
O3 Na2 2.3934(19) . ?
O4 C50 1.552(16) . ?
O4 Na2 2.578(2) . ?
O5 C49 1.396(11) . ?
O5 Na2 2.343(4) . ?
O6 C46 1.417(10) . ?
O6 Na2 2.622(4) . ?
Na1 O1 2.3491(16) 2_565 ?
Na1 C1 2.655(2) 2_565 ?
Na1 C21 2.717(2) 2_565 ?
Na1 C20 3.109(2) 2_565 ?
Na2 O5 2.343(4) 2 ?
Na2 O3 2.3934(19) 2 ?
Na2 O2 2.5133(17) 2 ?
Na2 O4 2.578(2) 2 ?
Na2 O6 2.622(4) 2 ?
Na2 C48 3.123(6) 2 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O7 1.435(5) . ?
C51 C53 1.591(7) . ?
C51 C52 1.584(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O7 C51 1.435(5) 2 ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
O1 C1 Re1 174.77(17) . . ?
O1 C1 Na1 62.24(11) . . ?
Re1 C1 Na1 122.85(10) . . ?
C6 C2 C3 106.6(2) . . ?
C6 C2 Re1 76.86(13) . . ?
C3 C2 Re1 68.05(12) . . ?
C6 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
Re1 C2 H2 120.2 . . ?
C2 C3 C4 108.8(2) . . ?
C2 C3 Re1 73.83(13) . . ?
C4 C3 Re1 73.24(12) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Re1 C3 H3 119.1 . . ?
C5 C4 C3 105.6(2) . . ?
C5 C4 Re1 76.49(13) . . ?
C3 C4 Re1 68.24(12) . . ?
C5 C4 H4 127.2 . . ?
C3 C4 H4 127.2 . . ?
Re1 C4 H4 120.0 . . ?
C6 C5 C4 109.7(2) . . ?
C6 C5 Re1 73.29(13) . . ?
C4 C5 Re1 67.14(12) . . ?
C6 C5 H5 125.1 . . ?
C4 C5 H5 125.1 . . ?
Re1 C5 H5 126.0 . . ?
C5 C6 C2 109.1(2) . . ?
C5 C6 Re1 72.24(13) . . ?
C2 C6 Re1 67.17(12) . . ?
C5 C6 H6 125.4 . . ?
C2 C6 H6 125.4 . . ?
Re1 C6 H6 126.7 . . ?
C15 C7 C8 121.0(2) . . ?
C15 C7 N1 120.50(19) . . ?
C8 C7 N1 118.4(2) . . ?
C12 C8 C7 118.3(2) . . ?
C12 C8 C10 120.8(2) . . ?
C7 C8 C10 120.9(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C9 113.0(2) . . ?
C8 C10 C11 113.2(3) . . ?
C9 C10 C11 109.3(2) . . ?
C8 C10 H10 107.0 . . ?
C9 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C8 C12 H12 119.4 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C7 118.2(2) . . ?
C14 C15 C17 118.9(2) . . ?
C7 C15 C17 122.82(19) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 111.8(2) . . ?
C15 C17 C16 110.9(2) . . ?
C18 C17 C16 110.4(2) . . ?
C15 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C16 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 122.96(19) . . ?
N1 C20 C19 121.1(2) . . ?
C21 C20 C19 115.89(19) . . ?
N1 C20 Na1 102.76(13) . . ?
C21 C20 Na1 60.86(11) . . ?
C19 C20 Na1 103.52(13) . . ?
C20 C21 C22 125.78(19) . . ?
C20 C21 Na1 92.06(13) . . ?
C22 C21 Na1 103.06(13) . . ?
C20 C21 H21 113.8(16) . . ?
C22 C21 H21 117.1(16) . . ?
Na1 C21 H21 92.4(16) . . ?
N2 C22 C21 122.93(19) . . ?
N2 C22 C23 120.63(19) . . ?
C21 C22 C23 116.43(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C24 C25 120.5(2) . . ?
C32 C24 N2 119.51(18) . . ?
C25 C24 N2 119.9(2) . . ?
C29 C25 C24 118.5(2) . . ?
C29 C25 C27 120.3(2) . . ?
C24 C25 C27 121.2(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C26 111.7(2) . . ?
C25 C27 C28 113.9(2) . . ?
C26 C27 C28 108.3(2) . . ?
C25 C27 H27 107.6 . . ?
C26 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C25 121.3(2) . . ?
C30 C29 H29 119.3 . . ?
C25 C29 H29 119.3 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C24 118.4(2) . . ?
C31 C32 C34 118.5(2) . . ?
C24 C32 C34 123.14(19) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 111.1(2) . . ?
C32 C34 C33 111.34(19) . . ?
C35 C34 C33 110.3(2) . . ?
C32 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C33 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 O2 122.5(2) . . ?
C37 C36 C41 119.8(2) . . ?
O2 C36 C41 117.7(2) . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
O3 C41 C40 124.3(2) . . ?
O3 C41 C36 116.2(2) . . ?
C40 C41 C36 119.5(2) . . ?
O3 C42 C43 110.0(2) . . ?
O3 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
O3 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O4 C43 C42 107.2(2) . . ?
O4 C43 H43A 110.3 . . ?
C42 C43 H43A 110.3 . . ?
O4 C43 H43B 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
O4 C44 C45 107.8(10) . . ?
O4 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
O4 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.5 . . ?
O6 C45 C44 107.8(7) . . ?
O6 C45 H45A 110.1 . . ?
C44 C45 H45A 110.1 . . ?
O6 C45 H45B 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.5 . . ?
C46 C47 O2 109.2(4) . . ?
O2 C47 C49 111.3(4) . . ?
C46 C47 H47A 109.3 . . ?
O2 C47 H47A 110.0 . . ?
C49 C47 H47A 124.6 . . ?
C46 C47 H47B 110.3 . . ?
O2 C47 H47B 109.7 . . ?
C49 C47 H47B 90.7 . . ?
H47A C47 H47B 108.2 . . ?
C46 C47 H47C 127.4 . . ?
O2 C47 H47C 109.2 . . ?
C49 C47 H47C 109.7 . . ?
H47A C47 H47C 89.4 . . ?
H47B C47 H47C 21.1 . . ?
C46 C47 H47D 91.3 . . ?
O2 C47 H47D 109.5 . . ?
C49 C47 H47D 109.1 . . ?
H47A C47 H47D 20.2 . . ?
H47B C47 H47D 124.8 . . ?
H47C C47 H47D 108.0 . . ?
C50 C48 O5 111.9(7) . . ?
C50 C48 Na2 85.7(7) . . ?
O5 C48 Na2 45.1(2) . . ?
C50 C48 H48A 109.2 . . ?
O5 C48 H48A 109.2 . . ?
Na2 C48 H48A 154.4 . . ?
C50 C48 H48B 109.2 . . ?
O5 C48 H48B 109.2 . . ?
Na2 C48 H48B 85.3 . . ?
H48A C48 H48B 107.9 . . ?
C20 N1 C7 119.57(18) . . ?
C20 N1 Re1 125.21(14) . . ?
C7 N1 Re1 114.86(13) . . ?
C22 N2 C24 119.53(18) . . ?
C22 N2 Re1 125.28(14) . . ?
C24 N2 Re1 114.43(13) . . ?
C1 O1 Na1 90.48(12) . . ?
C36 O2 C47 114.83(19) . . ?
C36 O2 Na2 116.17(13) . . ?
C47 O2 Na2 103.00(15) . . ?
C41 O3 C42 118.47(19) . . ?
C41 O3 Na2 121.02(14) . . ?
C42 O3 Na2 107.18(14) . . ?
C44 O4 C43 114.1(6) . . ?
C43 O4 C50 115.0(7) . . ?
C44 O4 Na2 117.8(6) . . ?
C43 O4 Na2 113.75(15) . . ?
C50 O4 Na2 106.0(6) . . ?
C49 O5 C48 115.0(6) . . ?
C49 O5 Na2 114.1(4) . . ?
C48 O5 Na2 109.1(3) . . ?
C45 O6 C46 114.2(6) . . ?
C45 O6 Na2 119.8(3) . . ?
C46 O6 Na2 113.8(5) . . ?
O1 Na1 O1 126.42(9) 2_565 . ?
O1 Na1 C1 131.55(7) 2_565 . ?
O1 Na1 C1 27.28(6) . . ?
O1 Na1 C1 27.28(6) 2_565 2_565 ?
O1 Na1 C1 131.55(7) . 2_565 ?
C1 Na1 C1 151.02(10) . 2_565 ?
O1 Na1 C21 107.73(6) 2_565 2_565 ?
O1 Na1 C21 99.28(6) . 2_565 ?
C1 Na1 C21 115.01(6) . 2_565 ?
C1 Na1 C21 80.55(6) 2_565 2_565 ?
O1 Na1 C21 99.28(6) 2_565 . ?
O1 Na1 C21 107.73(6) . . ?
C1 Na1 C21 80.55(6) . . ?
C1 Na1 C21 115.01(6) 2_565 . ?
C21 Na1 C21 117.77(10) 2_565 . ?
O1 Na1 C20 97.18(5) 2_565 2_565 ?
O1 Na1 C20 86.49(5) . 2_565 ?
C1 Na1 C20 110.48(6) . 2_565 ?
C1 Na1 C20 71.67(6) 2_565 2_565 ?
C21 Na1 C20 27.08(6) 2_565 2_565 ?
C21 Na1 C20 144.84(8) . 2_565 ?
O1 Na1 C20 86.49(5) 2_565 . ?
O1 Na1 C20 97.17(5) . . ?
C1 Na1 C20 71.67(6) . . ?
C1 Na1 C20 110.48(6) 2_565 . ?
C21 Na1 C20 144.83(8) 2_565 . ?
C21 Na1 C20 27.07(6) . . ?
C20 Na1 C20 171.91(9) 2_565 . ?
O5 Na2 O5 68.6(2) 2 . ?
O5 Na2 O3 150.10(11) 2 . ?
O5 Na2 O3 108.90(13) . . ?
O5 Na2 O3 108.90(13) 2 2 ?
O5 Na2 O3 150.10(11) . 2 ?
O3 Na2 O3 87.79(10) . 2 ?
O5 Na2 O2 73.46(11) 2 2 ?
O5 Na2 O2 135.32(12) . 2 ?
O3 Na2 O2 92.61(6) . 2 ?
O3 Na2 O2 65.34(6) 2 2 ?
O5 Na2 O2 135.32(12) 2 . ?
O5 Na2 O2 73.46(11) . . ?
O3 Na2 O2 65.34(6) . . ?
O3 Na2 O2 92.61(6) 2 . ?
O2 Na2 O2 150.10(10) 2 . ?
O5 Na2 O4 84.42(12) 2 . ?
O5 Na2 O4 72.50(12) . . ?
O3 Na2 O4 67.12(6) . . ?
O3 Na2 O4 137.38(7) 2 . ?
O2 Na2 O4 81.34(6) 2 . ?
O2 Na2 O4 105.95(6) . . ?
O5 Na2 O4 72.50(12) 2 2 ?
O5 Na2 O4 84.42(12) . 2 ?
O3 Na2 O4 137.38(7) . 2 ?
O3 Na2 O4 67.12(6) 2 2 ?
O2 Na2 O4 105.95(6) 2 2 ?
O2 Na2 O4 81.34(6) . 2 ?
O4 Na2 O4 152.13(11) . 2 ?
O3 Na2 O6 156.34(9) . 2 ?
O3 Na2 O6 87.73(9) 2 2 ?
O2 Na2 O6 64.49(9) 2 2 ?
O2 Na2 O6 138.10(10) . 2 ?
O4 Na2 O6 101.67(10) . 2 ?
O4 Na2 O6 60.32(10) 2 2 ?
O3 Na2 O6 87.73(9) . . ?
O3 Na2 O6 156.34(9) 2 . ?
O2 Na2 O6 138.10(10) 2 . ?
O2 Na2 O6 64.50(9) . . ?
O4 Na2 O6 60.32(10) . . ?
O4 Na2 O6 101.67(10) 2 . ?
O6 Na2 O6 105.11(17) 2 . ?
O5 Na2 C48 25.76(15) 2 2 ?
O5 Na2 C48 58.35(17) . 2 ?
O3 Na2 C48 166.40(13) . 2 ?
O3 Na2 C48 105.74(12) 2 2 ?
O2 Na2 C48 94.37(13) 2 2 ?
O2 Na2 C48 111.65(13) . 2 ?
O4 Na2 C48 102.43(13) . 2 ?
O4 Na2 C48 50.90(13) 2 2 ?
O5 Na2 C48 58.35(17) 2 . ?
O5 Na2 C48 25.76(15) . . ?
O3 Na2 C48 105.74(12) . . ?
O3 Na2 C48 166.40(13) 2 . ?
O2 Na2 C48 111.65(13) 2 . ?
O2 Na2 C48 94.37(13) . . ?
O4 Na2 C48 50.90(13) . . ?
O4 Na2 C48 102.43(13) 2 . ?
C48 Na2 C48 60.8(2) 2 . ?
C1 Re1 C3 89.97(9) . . ?
C1 Re1 N1 92.39(8) . . ?
C3 Re1 N1 138.23(8) . . ?
C1 Re1 N2 94.43(8) . . ?
C3 Re1 N2 138.33(8) . . ?
N1 Re1 N2 83.04(7) . . ?
C1 Re1 C4 109.67(9) . . ?
C3 Re1 C4 38.52(9) . . ?
N1 Re1 C4 156.61(8) . . ?
N2 Re1 C4 102.28(8) . . ?
C1 Re1 C2 108.66(9) . . ?
C3 Re1 C2 38.12(9) . . ?
N1 Re1 C2 102.87(8) . . ?
N2 Re1 C2 155.71(8) . . ?
C4 Re1 C2 63.44(9) . . ?
C1 Re1 C5 145.93(9) . . ?
C3 Re1 C5 61.03(9) . . ?
N1 Re1 C5 120.90(8) . . ?
N2 Re1 C5 96.47(8) . . ?
C4 Re1 C5 36.37(9) . . ?
C2 Re1 C5 60.11(9) . . ?
C1 Re1 C6 144.62(9) . . ?
C3 Re1 C6 60.82(9) . . ?
N1 Re1 C6 97.05(8) . . ?
N2 Re1 C6 120.49(8) . . ?
C4 Re1 C6 60.45(9) . . ?
C2 Re1 C6 35.97(9) . . ?
C5 Re1 C6 34.47(9) . . ?
O6 C46 C47 109.5(7) . . ?
O6 C46 H46A 109.8 . . ?
C47 C46 H46A 109.9 . . ?
O6 C46 H46B 109.7 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
O5 C49 C47 108.0(7) . . ?
O5 C49 H49A 110.3 . . ?
C47 C49 H49A 110.3 . . ?
O5 C49 H49B 110.0 . . ?
C47 C49 H49B 109.9 . . ?
H49A C49 H49B 108.4 . . ?
C48 C50 O4 110.8(11) . . ?
C48 C50 H50A 109.5 . . ?
O4 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
O7 C51 C53 88.5(3) . . ?
O7 C51 C52 128.7(3) . . ?
O7 C51 H51A 105.1 . . ?
C52 C51 H51A 105.1 . . ?
O7 C51 H51B 105.1 . . ?
C52 C51 H51B 105.1 . . ?
H51A C51 H51B 105.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 O7 C51 111.4(3) 2 . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1943027'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H102 N4 O2 Re2 Zr'
_chemical_formula_sum            'C80 H102 N4 O2 Re2 Zr'
_chemical_formula_weight         1615.27

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'
Zr Zr -2.9673 0.5597 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   38.4204(19)
_cell_length_b                   10.5896(5)
_cell_length_c                   18.2368(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.020(2)
_cell_angle_gamma                90
_cell_volume                     7055.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.617
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            40509
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.115
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7233
_reflns_number_gt                6327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0157P)²+11.0189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7233
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43326(8) 0.7534(3) 0.75342(15) 0.0153(6) Uani 1 1 d . . . . .
C2 C 0.42563(9) 0.5683(3) 0.84981(17) 0.0250(7) Uani 1 1 d . . . . .
H2 H 0.4485 0.6043 0.8779 0.030 Uiso 1 1 calc R U . . .
C3 C 0.42026(9) 0.4719(3) 0.79268(18) 0.0257(7) Uani 1 1 d . . . . .
H3 H 0.4386 0.4339 0.7750 0.031 Uiso 1 1 calc R U . . .
C4 C 0.38266(9) 0.4439(3) 0.76763(17) 0.0257(7) Uani 1 1 d . . . . .
H4 H 0.3712 0.3824 0.7300 0.031 Uiso 1 1 calc R U . . .
C5 C 0.36485(9) 0.5205(3) 0.80663(17) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.3394 0.5190 0.8002 0.030 Uiso 1 1 calc R U . . .
C6 C 0.39095(9) 0.6017(3) 0.85789(17) 0.0250(7) Uani 1 1 d . . . . .
H6 H 0.3862 0.6649 0.8906 0.030 Uiso 1 1 calc R U . . .
C7 C 0.51833(9) 0.9589(3) 0.89418(18) 0.0285(8) Uani 1 1 d . . . . .
H7 H 0.5060 0.9124 0.9232 0.034 Uiso 1 1 calc R U . . .
C8 C 0.55032(9) 0.9220(3) 0.87849(18) 0.0298(8) Uani 1 1 d . . . . .
H8 H 0.5634 0.8455 0.8945 0.036 Uiso 1 1 calc R U . . .
C9 C 0.55965(8) 1.0182(3) 0.83478(19) 0.0305(8) Uani 1 1 d . . . . .
H9 H 0.5801 1.0179 0.8159 0.037 Uiso 1 1 calc R U . . .
C10 C 0.53378(9) 1.1140(3) 0.8240(2) 0.0322(8) Uani 1 1 d . . . . .
H10 H 0.5337 1.1911 0.7973 0.039 Uiso 1 1 calc R U . . .
C11 C 0.50770(9) 1.0767(3) 0.8594(2) 0.0303(8) Uani 1 1 d . . . . .
H11 H 0.4866 1.1231 0.8597 0.036 Uiso 1 1 calc R U . . .
C12 C 0.37982(8) 0.5053(3) 0.59130(15) 0.0155(6) Uani 1 1 d . . . . .
C13 C 0.34981(8) 0.4217(3) 0.57309(16) 0.0195(6) Uani 1 1 d . . . . .
C14 C 0.29547(10) 0.3693(4) 0.6193(2) 0.0509(11) Uani 1 1 d . . . . .
H14A H 0.2909 0.2888 0.5914 0.076 Uiso 1 1 calc R U . . .
H14B H 0.2723 0.4033 0.6227 0.076 Uiso 1 1 calc R U . . .
H14C H 0.3123 0.3559 0.6713 0.076 Uiso 1 1 calc R U . . .
C15 C 0.31230(8) 0.4625(3) 0.57626(19) 0.0290(8) Uani 1 1 d . . . . .
H15 H 0.3154 0.5450 0.6043 0.035 Uiso 1 1 calc R U . . .
C16 C 0.28555(11) 0.4828(5) 0.4965(2) 0.0626(13) Uani 1 1 d . . . . .
H16A H 0.2957 0.5442 0.4684 0.094 Uiso 1 1 calc R U . . .
H16B H 0.2624 0.5148 0.5009 0.094 Uiso 1 1 calc R U . . .
H16C H 0.2813 0.4025 0.4684 0.094 Uiso 1 1 calc R U . . .
C17 C 0.35478(9) 0.2994(3) 0.55024(17) 0.0238(7) Uani 1 1 d . . . . .
H17 H 0.3348 0.2419 0.5382 0.029 Uiso 1 1 calc R U . . .
C18 C 0.38797(9) 0.2600(3) 0.54480(17) 0.0259(7) Uani 1 1 d . . . . .
H18 H 0.3910 0.1758 0.5299 0.031 Uiso 1 1 calc R U . . .
C19 C 0.41697(8) 0.3436(3) 0.56117(17) 0.0227(7) Uani 1 1 d . . . . .
H19 H 0.4398 0.3163 0.5566 0.027 Uiso 1 1 calc R U . . .
C20 C 0.41353(8) 0.4670(3) 0.58417(16) 0.0185(6) Uani 1 1 d . . . . .
C21 C 0.48040(10) 0.4978(5) 0.6517(3) 0.0735(16) Uani 1 1 d . . . . .
H21A H 0.4751 0.4533 0.6941 0.110 Uiso 1 1 calc R U . . .
H21B H 0.4986 0.5638 0.6727 0.110 Uiso 1 1 calc R U . . .
H21C H 0.4900 0.4378 0.6218 0.110 Uiso 1 1 calc R U . . .
C22 C 0.44578(8) 0.5570(3) 0.60004(17) 0.0244(7) Uani 1 1 d . . . . .
H22 H 0.4401 0.6324 0.6274 0.029 Uiso 1 1 calc R U . . .
C23 C 0.45276(11) 0.6029(4) 0.5270(2) 0.0440(10) Uani 1 1 d . . . . .
H23A H 0.4589 0.5308 0.4996 0.066 Uiso 1 1 calc R U . . .
H23B H 0.4732 0.6629 0.5405 0.066 Uiso 1 1 calc R U . . .
H23C H 0.4308 0.6446 0.4939 0.066 Uiso 1 1 calc R U . . .
C24 C 0.35631(10) 0.6959(3) 0.48195(17) 0.0323(8) Uani 1 1 d . . . . .
H24A H 0.3587 0.6056 0.4729 0.049 Uiso 1 1 calc R U . . .
H24B H 0.3751 0.7429 0.4672 0.049 Uiso 1 1 calc R U . . .
H24C H 0.3320 0.7250 0.4510 0.049 Uiso 1 1 calc R U . . .
C25 C 0.36114(8) 0.7179(3) 0.56629(16) 0.0179(6) Uani 1 1 d . . . . .
C26 C 0.34996(8) 0.8365(3) 0.58485(17) 0.0195(6) Uani 1 1 d . . . . .
H26 H 0.3472 0.9011 0.5474 0.023 Uiso 1 1 calc R U . . .
C27 C 0.34242(8) 0.8698(3) 0.65239(17) 0.0179(6) Uani 1 1 d . . . . .
C28 C 0.32156(9) 0.9930(3) 0.64856(18) 0.0262(7) Uani 1 1 d . . . . .
H28A H 0.3091 0.9926 0.6880 0.039 Uiso 1 1 calc R U . . .
H28B H 0.3034 1.0016 0.5975 0.039 Uiso 1 1 calc R U . . .
H28C H 0.3387 1.0640 0.6577 0.039 Uiso 1 1 calc R U . . .
C29 C 0.33871(8) 0.8379(2) 0.77837(16) 0.0161(6) Uani 1 1 d . . . . .
C30 C 0.30586(8) 0.7838(3) 0.78275(17) 0.0187(6) Uani 1 1 d . . . . .
C31 C 0.26419(10) 0.5917(3) 0.7586(2) 0.0371(9) Uani 1 1 d . . . . .
H31A H 0.2813 0.5569 0.8059 0.056 Uiso 1 1 calc R U . . .
H31B H 0.2550 0.5234 0.7214 0.056 Uiso 1 1 calc R U . . .
H31C H 0.2437 0.6321 0.7706 0.056 Uiso 1 1 calc R U . . .
C32 C 0.28408(8) 0.6899(3) 0.72392(18) 0.0238(7) Uani 1 1 d . . . . .
H32 H 0.3017 0.6433 0.7033 0.029 Uiso 1 1 calc R U . . .
C33 C 0.25597(9) 0.7548(3) 0.6553(2) 0.0387(9) Uani 1 1 d . . . . .
H33A H 0.2393 0.8064 0.6741 0.058 Uiso 1 1 calc R U . . .
H33B H 0.2419 0.6906 0.6197 0.058 Uiso 1 1 calc R U . . .
H33C H 0.2688 0.8089 0.6284 0.058 Uiso 1 1 calc R U . . .
C34 C 0.29304(8) 0.8211(3) 0.84332(17) 0.0216(7) Uani 1 1 d . . . . .
H34 H 0.2712 0.7844 0.8478 0.026 Uiso 1 1 calc R U . . .
C35 C 0.31124(8) 0.9097(3) 0.89667(17) 0.0217(7) Uani 1 1 d . . . . .
H35 H 0.3017 0.9351 0.9366 0.026 Uiso 1 1 calc R U . . .
C36 C 0.34333(8) 0.9613(3) 0.89190(17) 0.0204(6) Uani 1 1 d . . . . .
H36 H 0.3558 1.0222 0.9289 0.024 Uiso 1 1 calc R U . . .
C37 C 0.35792(8) 0.9259(3) 0.83378(16) 0.0181(6) Uani 1 1 d . . . . .
C38 C 0.39112(10) 1.1272(3) 0.8204(2) 0.0347(8) Uani 1 1 d . . . . .
H38A H 0.3709 1.1462 0.7736 0.052 Uiso 1 1 calc R U . . .
H38B H 0.4141 1.1591 0.8146 0.052 Uiso 1 1 calc R U . . .
H38C H 0.3866 1.1677 0.8648 0.052 Uiso 1 1 calc R U . . .
C39 C 0.39393(8) 0.9839(3) 0.83283(17) 0.0216(7) Uani 1 1 d . . . . .
H39 H 0.4006 0.9457 0.7888 0.026 Uiso 1 1 calc R U . . .
C40 C 0.42430(9) 0.9514(3) 0.90699(18) 0.0297(8) Uani 1 1 d . . . . .
H40A H 0.4178 0.9834 0.9514 0.044 Uiso 1 1 calc R U . . .
H40B H 0.4473 0.9904 0.9059 0.044 Uiso 1 1 calc R U . . .
H40C H 0.4274 0.8595 0.9112 0.044 Uiso 1 1 calc R U . . .
N1 N 0.37569(6) 0.6302(2) 0.61889(13) 0.0141(5) Uani 1 1 d . . . . .
N2 N 0.35243(6) 0.8007(2) 0.71642(13) 0.0151(5) Uani 1 1 d . . . . .
O1 O 0.46506(5) 0.80357(18) 0.77735(11) 0.0190(4) Uani 1 1 d . . . . .
Zr1 Zr 0.5000 0.92810(4) 0.7500 0.01675(9) Uani 1 2 d S T P . .
Re1 Re 0.39388(2) 0.65679(2) 0.74222(2) 0.01311(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.279(3) . ?
C1 Re1 1.785(3) . ?
C2 C3 1.427(4) . ?
C2 C6 1.430(4) . ?
C2 Re1 2.176(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(4) . ?
C3 Re1 2.265(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 Re1 2.368(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(4) . ?
C5 Re1 2.349(3) . ?
C5 H5 0.9500 . ?
C6 Re1 2.225(3) . ?
C6 H6 0.9500 . ?
C7 C11 1.401(5) . ?
C7 C8 1.401(4) . ?
C7 Zr1 2.524(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(5) . ?
C8 Zr1 2.536(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 Zr1 2.522(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(5) . ?
C10 Zr1 2.509(3) . ?
C10 H10 0.9500 . ?
C11 Zr1 2.485(3) . ?
C11 H11 0.9500 . ?
C12 C20 1.401(4) . ?
C12 C13 1.409(4) . ?
C12 N1 1.441(3) . ?
C13 C17 1.392(4) . ?
C13 C15 1.523(4) . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C22 1.519(4) . ?
C21 C22 1.508(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.517(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.509(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.328(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.395(4) . ?
C26 H26 0.9500 . ?
C27 N2 1.330(4) . ?
C27 C28 1.521(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C37 1.404(4) . ?
C29 C30 1.411(4) . ?
C29 N2 1.441(3) . ?
C30 C34 1.399(4) . ?
C30 C32 1.512(4) . ?
C31 C32 1.538(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.539(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(4) . ?
C36 H36 0.9500 . ?
C37 C39 1.519(4) . ?
C38 C39 1.533(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.527(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 Re1 2.157(2) . ?
N2 Re1 2.149(2) . ?
O1 Zr1 2.0505(19) . ?
Zr1 O1 2.0505(19) 2_656 ?
Zr1 C11 2.485(3) 2_656 ?
Zr1 C10 2.509(3) 2_656 ?
Zr1 C9 2.522(3) 2_656 ?
Zr1 C7 2.524(3) 2_656 ?
Zr1 C8 2.536(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 164.5(2) . . ?
C3 C2 C6 108.9(3) . . ?
C3 C2 Re1 74.68(17) . . ?
C6 C2 Re1 72.90(17) . . ?
C3 C2 H2 125.6 . . ?
C6 C2 H2 125.6 . . ?
Re1 C2 H2 118.7 . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 Re1 76.37(17) . . ?
C2 C3 Re1 67.90(16) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Re1 C3 H3 120.9 . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 Re1 72.13(17) . . ?
C3 C4 Re1 68.40(16) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Re1 C4 H4 125.7 . . ?
C4 C5 C6 109.2(3) . . ?
C4 C5 Re1 73.59(17) . . ?
C6 C5 Re1 67.12(16) . . ?
C4 C5 H5 125.4 . . ?
C6 C5 H5 125.4 . . ?
Re1 C5 H5 125.4 . . ?
C5 C6 C2 105.8(3) . . ?
C5 C6 Re1 76.61(17) . . ?
C2 C6 Re1 69.21(16) . . ?
C5 C6 H6 127.1 . . ?
C2 C6 H6 127.1 . . ?
Re1 C6 H6 119.1 . . ?
C11 C7 C8 107.9(3) . . ?
C11 C7 Zr1 72.25(18) . . ?
C8 C7 Zr1 74.39(18) . . ?
C11 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Zr1 C7 H7 119.2 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Zr1 73.46(18) . . ?
C9 C8 Zr1 73.31(18) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Zr1 C8 H8 119.1 . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 Zr1 73.43(18) . . ?
C8 C9 Zr1 74.38(18) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Zr1 C9 H9 118.2 . . ?
C9 C10 C11 108.0(3) . . ?
C9 C10 Zr1 74.48(18) . . ?
C11 C10 Zr1 72.73(18) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
Zr1 C10 H10 118.7 . . ?
C7 C11 C10 108.0(3) . . ?
C7 C11 Zr1 75.28(17) . . ?
C10 C11 Zr1 74.57(18) . . ?
C7 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
Zr1 C11 H11 116.3 . . ?
C20 C12 C13 120.6(3) . . ?
C20 C12 N1 120.2(2) . . ?
C13 C12 N1 119.2(2) . . ?
C17 C13 C12 118.5(3) . . ?
C17 C13 C15 119.7(3) . . ?
C12 C13 C15 121.8(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 111.9(3) . . ?
C16 C15 C14 108.4(3) . . ?
C13 C15 C14 113.1(3) . . ?
C16 C15 H15 107.7 . . ?
C13 C15 H15 107.7 . . ?
C14 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C13 C17 H17 119.3 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C12 118.5(3) . . ?
C19 C20 C22 119.9(3) . . ?
C12 C20 C22 121.6(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 108.7(3) . . ?
C21 C22 C20 111.6(3) . . ?
C23 C22 C20 112.9(3) . . ?
C21 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C20 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 122.9(3) . . ?
N1 C25 C24 121.4(3) . . ?
C26 C25 C24 115.7(3) . . ?
C27 C26 C25 127.1(3) . . ?
C27 C26 H26 116.5 . . ?
C25 C26 H26 116.5 . . ?
N2 C27 C26 123.6(3) . . ?
N2 C27 C28 121.1(3) . . ?
C26 C27 C28 115.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C29 C30 120.6(3) . . ?
C37 C29 N2 120.5(2) . . ?
C30 C29 N2 118.9(2) . . ?
C34 C30 C29 118.0(3) . . ?
C34 C30 C32 119.6(3) . . ?
C29 C30 C32 122.4(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C31 112.9(3) . . ?
C30 C32 C33 112.2(3) . . ?
C31 C32 C33 108.9(3) . . ?
C30 C32 H32 107.5 . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C30 C34 H34 119.2 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.3(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C29 118.7(3) . . ?
C36 C37 C39 118.8(3) . . ?
C29 C37 C39 122.5(2) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 110.4(2) . . ?
C37 C39 C38 112.3(2) . . ?
C40 C39 C38 110.7(3) . . ?
C37 C39 H39 107.8 . . ?
C40 C39 H39 107.8 . . ?
C38 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 N1 C12 117.2(2) . . ?
C25 N1 Re1 126.17(18) . . ?
C12 N1 Re1 116.65(17) . . ?
C27 N2 C29 117.5(2) . . ?
C27 N2 Re1 125.16(18) . . ?
C29 N2 Re1 116.64(17) . . ?
C1 O1 Zr1 144.34(18) . . ?
O1 Zr1 O1 99.95(11) . 2_656 ?
O1 Zr1 C11 132.69(9) . 2_656 ?
O1 Zr1 C11 97.83(9) 2_656 2_656 ?
O1 Zr1 C11 97.83(9) . . ?
O1 Zr1 C11 132.69(9) 2_656 . ?
C11 Zr1 C11 101.46(16) 2_656 . ?
O1 Zr1 C10 129.97(10) . . ?
O1 Zr1 C10 111.51(9) 2_656 . ?
C11 Zr1 C10 81.28(12) 2_656 . ?
C11 Zr1 C10 32.70(10) . . ?
O1 Zr1 C10 111.51(9) . 2_656 ?
O1 Zr1 C10 129.97(10) 2_656 2_656 ?
C11 Zr1 C10 32.70(10) 2_656 2_656 ?
C11 Zr1 C10 81.28(12) . 2_656 ?
C10 Zr1 C10 76.65(17) . 2_656 ?
O1 Zr1 C9 81.57(9) . 2_656 ?
O1 Zr1 C9 129.30(10) 2_656 2_656 ?
C11 Zr1 C9 53.73(10) 2_656 2_656 ?
C11 Zr1 C9 96.46(11) . 2_656 ?
C10 Zr1 C9 104.68(12) . 2_656 ?
C10 Zr1 C9 32.09(10) 2_656 2_656 ?
O1 Zr1 C9 129.30(10) . . ?
O1 Zr1 C9 81.57(9) 2_656 . ?
C11 Zr1 C9 96.46(11) 2_656 . ?
C11 Zr1 C9 53.73(10) . . ?
C10 Zr1 C9 32.09(10) . . ?
C10 Zr1 C9 104.68(12) 2_656 . ?
C9 Zr1 C9 135.53(16) 2_656 . ?
O1 Zr1 C7 110.12(9) . 2_656 ?
O1 Zr1 C7 79.77(9) 2_656 2_656 ?
C11 Zr1 C7 32.47(11) 2_656 2_656 ?
C11 Zr1 C7 132.83(12) . 2_656 ?
C10 Zr1 C7 112.95(12) . 2_656 ?
C10 Zr1 C7 53.64(11) 2_656 2_656 ?
C9 Zr1 C7 53.46(11) 2_656 2_656 ?
C9 Zr1 C7 119.83(11) . 2_656 ?
O1 Zr1 C7 79.77(9) . . ?
O1 Zr1 C7 110.12(9) 2_656 . ?
C11 Zr1 C7 132.83(12) 2_656 . ?
C11 Zr1 C7 32.47(11) . . ?
C10 Zr1 C7 53.64(11) . . ?
C10 Zr1 C7 112.95(11) 2_656 . ?
C9 Zr1 C7 119.83(11) 2_656 . ?
C9 Zr1 C7 53.47(11) . . ?
C7 Zr1 C7 165.13(15) 2_656 . ?
O1 Zr1 C8 97.36(10) . . ?
O1 Zr1 C8 80.73(9) 2_656 . ?
C11 Zr1 C8 128.71(11) 2_656 . ?
C11 Zr1 C8 53.63(11) . . ?
C10 Zr1 C8 53.38(11) . . ?
C10 Zr1 C8 129.54(12) 2_656 . ?
C9 Zr1 C8 149.84(11) 2_656 . ?
C9 Zr1 C8 32.31(11) . . ?
C7 Zr1 C8 148.57(10) 2_656 . ?
C7 Zr1 C8 32.16(10) . . ?
O1 Zr1 C8 80.73(9) . 2_656 ?
O1 Zr1 C8 97.36(10) 2_656 2_656 ?
C11 Zr1 C8 53.63(11) 2_656 2_656 ?
C11 Zr1 C8 128.71(11) . 2_656 ?
C10 Zr1 C8 129.54(12) . 2_656 ?
C10 Zr1 C8 53.39(11) 2_656 2_656 ?
C9 Zr1 C8 32.30(11) 2_656 2_656 ?
C9 Zr1 C8 149.84(11) . 2_656 ?
C7 Zr1 C8 32.16(10) 2_656 2_656 ?
C7 Zr1 C8 148.56(10) . 2_656 ?
C8 Zr1 C8 177.06(16) . 2_656 ?
C1 Re1 N2 99.40(11) . . ?
C1 Re1 N1 100.59(10) . . ?
N2 Re1 N1 83.40(8) . . ?
C1 Re1 C2 85.68(12) . . ?
N2 Re1 C2 132.35(10) . . ?
N1 Re1 C2 142.59(10) . . ?
C1 Re1 C6 109.35(12) . . ?
N2 Re1 C6 98.16(10) . . ?
N1 Re1 C6 149.24(10) . . ?
C2 Re1 C6 37.89(11) . . ?
C1 Re1 C3 101.07(12) . . ?
N2 Re1 C3 155.53(10) . . ?
N1 Re1 C3 105.71(10) . . ?
C2 Re1 C3 37.43(11) . . ?
C6 Re1 C3 62.34(11) . . ?
C1 Re1 C5 144.26(11) . . ?
N2 Re1 C5 96.36(10) . . ?
N1 Re1 C5 112.98(10) . . ?
C2 Re1 C5 60.33(11) . . ?
C6 Re1 C5 36.26(11) . . ?
C3 Re1 C5 59.19(11) . . ?
C1 Re1 C4 136.26(12) . . ?
N2 Re1 C4 123.40(10) . . ?
N1 Re1 C4 93.44(9) . . ?
C2 Re1 C4 59.92(11) . . ?
C6 Re1 C4 59.95(11) . . ?
C3 Re1 C4 35.23(11) . . ?
C5 Re1 C4 34.28(11) . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.096


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1943026'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H55 N2 O Re Si, 0.5 (C6 H14)'
_chemical_formula_sum            'C41 H62 N2 O Re Si'
_chemical_formula_weight         813.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0864 0.0750 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   22.3061(13)
_cell_length_b                   10.3851(6)
_cell_length_c                   17.2124(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.885(2)
_cell_angle_gamma                90
_cell_volume                     3835.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.33


_exptl_crystal_description       shard
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.422
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.519329
_exptl_absorpt_correction_T_max  0.745680
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II PAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            8844
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8844
_reflns_number_gt                7715
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          
;
The crystal was found to be a two-component, 180 degree
 twin and is refined asan average of the two domains. 
No HKL5 format reflections fileled to a proper refinement 
so the HKL4 format file was used. It is supposed the issue 
was exacerbated by a relatively low redundancy and a high 
proportion of composite reflections as to single reflections. 
The ratio of the two domains as per TWINABS was estimated to be
0.67 to 0.33. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.2190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8844
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72265(18) 0.4141(4) 0.7439(2) 0.0146(8) Uani 1 1 d . . . . .
C2 C 0.7721(2) 0.4545(5) 0.5913(3) 0.0224(9) Uani 1 1 d . . . . .
H2 H 0.8115 0.4134 0.6100 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7124(2) 0.3983(4) 0.5851(3) 0.0219(9) Uani 1 1 d . . . . .
H3 H 0.7052 0.3117 0.5979 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6652(2) 0.4940(4) 0.5564(2) 0.0201(9) Uani 1 1 d . . . . .
H4 H 0.6216 0.4843 0.5484 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6972(2) 0.6063(4) 0.5425(2) 0.0206(9) Uani 1 1 d . . . . .
H5 H 0.6780 0.6854 0.5216 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7611(2) 0.5823(5) 0.5642(3) 0.0237(10) Uani 1 1 d . . . . .
H6 H 0.7923 0.6428 0.5612 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7726(2) 0.3508(4) 0.9378(3) 0.0229(9) Uani 1 1 d . . . . .
H7A H 0.8158 0.3478 0.9348 0.034 Uiso 1 1 calc R U . . .
H7B H 0.7710 0.3246 0.9919 0.034 Uiso 1 1 calc R U . . .
H7C H 0.7565 0.4387 0.9270 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7595(2) 0.0782(4) 0.8668(3) 0.0241(9) Uani 1 1 d . . . . .
H8A H 0.7365 0.0277 0.8200 0.036 Uiso 1 1 calc R U . . .
H8B H 0.7573 0.0351 0.9166 0.036 Uiso 1 1 calc R U . . .
H8C H 0.8031 0.0860 0.8663 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6440(2) 0.2329(6) 0.8722(3) 0.0317(11) Uani 1 1 d . . . . .
H9A H 0.6265 0.3200 0.8681 0.048 Uiso 1 1 calc R U . . .
H9B H 0.6446 0.1958 0.9248 0.048 Uiso 1 1 calc R U . . .
H9C H 0.6183 0.1790 0.8290 0.048 Uiso 1 1 calc R U . . .
C10 C 0.85698(17) 0.6533(4) 0.7420(2) 0.0138(7) Uani 1 1 d . . . . .
C11 C 0.87171(18) 0.7529(4) 0.6956(2) 0.0154(8) Uani 1 1 d . . . . .
C12 C 0.8210(3) 0.9189(5) 0.5877(3) 0.0446(15) Uani 1 1 d . . . . .
H12A H 0.8610 0.9432 0.5786 0.067 Uiso 1 1 calc R U . . .
H12B H 0.7931 0.9936 0.5783 0.067 Uiso 1 1 calc R U . . .
H12C H 0.8021 0.8495 0.5504 0.067 Uiso 1 1 calc R U . . .
C13 C 0.83172(19) 0.8725(4) 0.6748(3) 0.0219(9) Uani 1 1 d . . . . .
H13 H 0.7901 0.8521 0.6830 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8598(3) 0.9835(5) 0.7315(3) 0.0400(13) Uani 1 1 d . . . . .
H14A H 0.8669 0.9555 0.7877 0.060 Uiso 1 1 calc R U . . .
H14B H 0.8310 1.0567 0.7210 0.060 Uiso 1 1 calc R U . . .
H14C H 0.8995 1.0094 0.7223 0.060 Uiso 1 1 calc R U . . .
C15 C 0.92640(19) 0.7425(4) 0.6707(3) 0.0194(9) Uani 1 1 d . . . . .
H15 H 0.9366 0.8084 0.6382 0.023 Uiso 1 1 calc R U . . .
C16 C 0.96555(19) 0.6376(4) 0.6927(3) 0.0220(9) Uani 1 1 d . . . . .
H16 H 1.0017 0.6304 0.6741 0.026 Uiso 1 1 calc R U . . .
C17 C 0.95201(19) 0.5437(4) 0.7418(3) 0.0205(9) Uani 1 1 d . . . . .
H17 H 0.9801 0.4738 0.7585 0.025 Uiso 1 1 calc R U . . .
C18 C 0.89778(17) 0.5491(4) 0.7676(2) 0.0147(8) Uani 1 1 d . . . . .
C19 C 0.8791(2) 0.3130(4) 0.7861(3) 0.0225(9) Uani 1 1 d . . . . .
H19A H 0.8423 0.3113 0.7393 0.034 Uiso 1 1 calc R U . . .
H19B H 0.8744 0.2488 0.8257 0.034 Uiso 1 1 calc R U . . .
H19C H 0.9164 0.2931 0.7685 0.034 Uiso 1 1 calc R U . . .
C20 C 0.88591(18) 0.4465(4) 0.8245(3) 0.0179(8) Uani 1 1 d . . . . .
H20 H 0.8459 0.4679 0.8372 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9380(2) 0.4460(5) 0.9040(3) 0.0261(10) Uani 1 1 d . . . . .
H21A H 0.9773 0.4208 0.8935 0.039 Uiso 1 1 calc R U . . .
H21B H 0.9276 0.3846 0.9416 0.039 Uiso 1 1 calc R U . . .
H21C H 0.9422 0.5324 0.9278 0.039 Uiso 1 1 calc R U . . .
C22 C 0.85019(18) 0.7531(4) 0.8915(2) 0.0181(8) Uani 1 1 d . . . . .
H22A H 0.8604 0.6905 0.9358 0.027 Uiso 1 1 calc R U . . .
H22B H 0.8423 0.8373 0.9124 0.027 Uiso 1 1 calc R U . . .
H22C H 0.8852 0.7600 0.8675 0.027 Uiso 1 1 calc R U . . .
C23 C 0.79272(17) 0.7091(4) 0.8280(2) 0.0124(7) Uani 1 1 d . . . . .
C24 C 0.73573(17) 0.7286(4) 0.8456(2) 0.0129(7) Uani 1 1 d . . . . .
H24 H 0.7372 0.7437 0.9005 0.015 Uiso 1 1 calc R U . . .
C25 C 0.67638(17) 0.7279(3) 0.7895(2) 0.0111(7) Uani 1 1 d . . . . .
C26 C 0.62455(19) 0.7876(4) 0.8189(2) 0.0168(8) Uani 1 1 d . . . . .
H26A H 0.5890 0.8073 0.7725 0.025 Uiso 1 1 calc R U . . .
H26B H 0.6396 0.8671 0.8485 0.025 Uiso 1 1 calc R U . . .
H26C H 0.6114 0.7270 0.8547 0.025 Uiso 1 1 calc R U . . .
C27 C 0.60457(17) 0.6963(4) 0.6596(2) 0.0127(7) Uani 1 1 d . . . . .
C28 C 0.59437(18) 0.8013(4) 0.6053(2) 0.0154(8) Uani 1 1 d . . . . .
C29 C 0.6450(2) 0.9591(4) 0.5277(3) 0.0279(10) Uani 1 1 d . . . . .
H29A H 0.6497 0.8880 0.4924 0.042 Uiso 1 1 calc R U . . .
H29B H 0.6803 1.0184 0.5349 0.042 Uiso 1 1 calc R U . . .
H29C H 0.6061 1.0052 0.5031 0.042 Uiso 1 1 calc R U . . .
C30 C 0.64330(19) 0.9052(4) 0.6102(3) 0.0192(8) Uani 1 1 d . . . . .
H30 H 0.6851 0.8671 0.6366 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6327(2) 1.0176(5) 0.6622(3) 0.0294(11) Uani 1 1 d . . . . .
H31A H 0.5915 1.0550 0.6383 0.044 Uiso 1 1 calc R U . . .
H31B H 0.6648 1.0834 0.6650 0.044 Uiso 1 1 calc R U . . .
H31C H 0.6352 0.9867 0.7168 0.044 Uiso 1 1 calc R U . . .
C32 C 0.53636(19) 0.8126(4) 0.5481(3) 0.0185(8) Uani 1 1 d . . . . .
H32 H 0.5290 0.8824 0.5110 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4897(2) 0.7233(4) 0.5448(3) 0.0230(9) Uani 1 1 d . . . . .
H33 H 0.4506 0.7318 0.5055 0.028 Uiso 1 1 calc R U . . .
C34 C 0.49990(18) 0.6225(4) 0.5984(3) 0.0192(8) Uani 1 1 d . . . . .
H34 H 0.4676 0.5617 0.5956 0.023 Uiso 1 1 calc R U . . .
C35 C 0.55672(18) 0.6074(4) 0.6571(2) 0.0143(8) Uani 1 1 d . . . . .
C36 C 0.5557(2) 0.3654(4) 0.6743(3) 0.0217(9) Uani 1 1 d . . . . .
H36A H 0.5582 0.2964 0.7139 0.033 Uiso 1 1 calc R U . . .
H36B H 0.5885 0.3537 0.6470 0.033 Uiso 1 1 calc R U . . .
H36C H 0.5148 0.3627 0.6344 0.033 Uiso 1 1 calc R U . . .
C37 C 0.56415(19) 0.4961(4) 0.7176(3) 0.0169(8) Uani 1 1 d . . . . .
H37 H 0.6073 0.4997 0.7548 0.020 Uiso 1 1 calc R U . . .
C38 C 0.51769(19) 0.5100(4) 0.7683(3) 0.0218(9) Uani 1 1 d . . . . .
H38A H 0.5242 0.5930 0.7965 0.033 Uiso 1 1 calc R U . . .
H38B H 0.5241 0.4400 0.8079 0.033 Uiso 1 1 calc R U . . .
H38C H 0.4751 0.5060 0.7328 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9488(3) 0.2756(6) 0.5919(3) 0.0483(16) Uani 1 1 d . . . . .
H39A H 0.9708 0.2058 0.5730 0.072 Uiso 1 1 calc R U . . .
H39B H 0.9075 0.2456 0.5934 0.072 Uiso 1 1 calc R U . . .
H39C H 0.9727 0.3020 0.6463 0.072 Uiso 1 1 calc R U . . .
C40 C 0.9418(3) 0.3884(6) 0.5353(3) 0.0410(14) Uani 1 1 d . . . . .
H40A H 0.9198 0.4585 0.5552 0.049 Uiso 1 1 calc R U . . .
H40B H 0.9155 0.3621 0.4815 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0030(2) 0.4403(6) 0.5261(3) 0.0400(14) Uani 1 1 d . . . . .
H41A H 1.0236 0.3720 0.5024 0.048 Uiso 1 1 calc R U . . .
H41B H 1.0306 0.4604 0.5804 0.048 Uiso 1 1 calc R U . . .
N1 N 0.79749(14) 0.6560(3) 0.75972(19) 0.0112(6) Uani 1 1 d . . . . .
N2 N 0.66540(14) 0.6791(3) 0.71582(19) 0.0110(6) Uani 1 1 d . . . . .
O1 O 0.72129(14) 0.2956(3) 0.76790(17) 0.0173(6) Uani 1 1 d . . . . .
Si1 Si 0.72452(5) 0.24033(11) 0.86216(7) 0.0151(2) Uani 1 1 d . . . . .
Re1 Re 0.72546(2) 0.54548(2) 0.67890(2) 0.00959(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.301(5) . ?
C1 Re1 1.776(4) . ?
C2 C6 1.406(7) . ?
C2 C3 1.432(6) . ?
C2 Re1 2.261(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(6) . ?
C3 Re1 2.184(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(6) . ?
C4 Re1 2.234(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 Re1 2.346(4) . ?
C5 H5 0.9500 . ?
C6 Re1 2.353(4) . ?
C6 H6 0.9500 . ?
C7 Si1 1.843(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.847(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si1 1.852(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(5) . ?
C10 C18 1.406(5) . ?
C10 N1 1.441(5) . ?
C11 C15 1.404(6) . ?
C11 C13 1.513(6) . ?
C12 C13 1.530(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9500 . ?
C18 C20 1.518(6) . ?
C19 C20 1.525(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.534(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.510(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N1 1.329(5) . ?
C23 C24 1.400(5) . ?
C24 C25 1.409(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.324(5) . ?
C25 C26 1.516(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C35 1.403(5) . ?
C27 C28 1.414(6) . ?
C27 N2 1.445(5) . ?
C28 C32 1.400(5) . ?
C28 C30 1.521(6) . ?
C29 C30 1.536(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.528(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C37 1.534(6) . ?
C36 C37 1.535(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.504(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.516(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C41 1.515(12) 3_766 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N1 Re1 2.147(3) . ?
N2 Re1 2.143(3) . ?
O1 Si1 1.704(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 159.2(3) . . ?
C6 C2 C3 106.5(4) . . ?
C6 C2 Re1 75.8(2) . . ?
C3 C2 Re1 68.3(2) . . ?
C6 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
Re1 C2 H2 120.9 . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 Re1 72.9(2) . . ?
C2 C3 Re1 74.2(2) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Re1 C3 H3 119.2 . . ?
C5 C4 C3 105.7(4) . . ?
C5 C4 Re1 76.3(2) . . ?
C3 C4 Re1 69.2(2) . . ?
C5 C4 H4 127.1 . . ?
C3 C4 H4 127.1 . . ?
Re1 C4 H4 119.4 . . ?
C6 C5 C4 109.4(4) . . ?
C6 C5 Re1 73.0(2) . . ?
C4 C5 Re1 67.7(2) . . ?
C6 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
Re1 C5 H5 125.5 . . ?
C5 C6 C2 109.4(4) . . ?
C5 C6 Re1 72.5(2) . . ?
C2 C6 Re1 68.7(2) . . ?
C5 C6 H6 125.3 . . ?
C2 C6 H6 125.3 . . ?
Re1 C6 H6 125.0 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C18 121.0(4) . . ?
C11 C10 N1 118.7(3) . . ?
C18 C10 N1 120.2(3) . . ?
C10 C11 C15 118.5(4) . . ?
C10 C11 C13 121.7(4) . . ?
C15 C11 C13 119.8(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C12 114.4(4) . . ?
C11 C13 C14 110.8(4) . . ?
C12 C13 C14 108.4(4) . . ?
C11 C13 H13 107.7 . . ?
C12 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C15 H15 119.6 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C10 118.2(4) . . ?
C17 C18 C20 119.7(4) . . ?
C10 C18 C20 122.1(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C19 111.9(4) . . ?
C18 C20 C21 110.8(3) . . ?
C19 C20 C21 110.2(4) . . ?
C18 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 123.3(3) . . ?
N1 C23 C22 120.5(3) . . ?
C24 C23 C22 116.2(3) . . ?
C23 C24 C25 126.1(4) . . ?
C23 C24 H24 117.0 . . ?
C25 C24 H24 117.0 . . ?
N2 C25 C24 123.5(3) . . ?
N2 C25 C26 121.2(3) . . ?
C24 C25 C26 115.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C27 C28 120.2(4) . . ?
C35 C27 N2 120.5(3) . . ?
C28 C27 N2 119.3(3) . . ?
C32 C28 C27 118.7(4) . . ?
C32 C28 C30 119.4(4) . . ?
C27 C28 C30 121.9(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 110.6(4) . . ?
C28 C30 C29 114.0(4) . . ?
C31 C30 C29 108.1(4) . . ?
C28 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C29 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C28 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C28 C32 H32 119.6 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C27 118.8(4) . . ?
C34 C35 C37 118.9(4) . . ?
C27 C35 C37 122.3(3) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C35 110.6(3) . . ?
C38 C37 C36 110.3(3) . . ?
C35 C37 C36 111.1(3) . . ?
C38 C37 H37 108.3 . . ?
C35 C37 H37 108.3 . . ?
C36 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 114.1(5) . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C41 114.6(5) . 3_766 ?
C40 C41 H41A 108.6 . . ?
C41 C41 H41A 108.6 3_766 . ?
C40 C41 H41B 108.6 . . ?
C41 C41 H41B 108.6 3_766 . ?
H41A C41 H41B 107.6 . . ?
C23 N1 C10 119.8(3) . . ?
C23 N1 Re1 124.6(2) . . ?
C10 N1 Re1 114.9(2) . . ?
C25 N2 C27 119.2(3) . . ?
C25 N2 Re1 124.4(3) . . ?
C27 N2 Re1 115.5(2) . . ?
C1 O1 Si1 128.5(3) . . ?
O1 Si1 C7 109.17(18) . . ?
O1 Si1 C8 104.81(18) . . ?
C7 Si1 C8 112.3(2) . . ?
O1 Si1 C9 108.26(19) . . ?
C7 Si1 C9 110.6(2) . . ?
C8 Si1 C9 111.5(2) . . ?
C1 Re1 N2 100.27(15) . . ?
C1 Re1 N1 98.74(15) . . ?
N2 Re1 N1 83.07(12) . . ?
C1 Re1 C3 84.69(17) . . ?
N2 Re1 C3 134.82(15) . . ?
N1 Re1 C3 141.05(15) . . ?
C1 Re1 C4 107.13(17) . . ?
N2 Re1 C4 99.87(14) . . ?
N1 Re1 C4 152.87(14) . . ?
C3 Re1 C4 37.85(16) . . ?
C1 Re1 C2 101.59(17) . . ?
N2 Re1 C2 155.24(14) . . ?
N1 Re1 C2 104.83(15) . . ?
C3 Re1 C2 37.52(17) . . ?
C4 Re1 C2 62.50(16) . . ?
C1 Re1 C5 142.29(17) . . ?
N2 Re1 C5 95.97(13) . . ?
N1 Re1 C5 116.94(14) . . ?
C3 Re1 C5 60.21(15) . . ?
C4 Re1 C5 36.08(15) . . ?
C2 Re1 C5 59.42(15) . . ?
C1 Re1 C6 136.99(17) . . ?
N2 Re1 C6 121.73(15) . . ?
N1 Re1 C6 95.29(14) . . ?
C3 Re1 C6 60.02(16) . . ?
C4 Re1 C6 60.05(16) . . ?
C2 Re1 C6 35.41(17) . . ?
C5 Re1 C6 34.49(16) . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.151


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
