# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1943028'
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.	2020-02-20 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 H47 N2 O Re'
_chemical_formula_sum            'C35 H47 N2 O Re'
_chemical_formula_weight         697.94

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)'
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                   10.1864(3)
_cell_length_b                   25.6639(9)
_cell_length_c                   12.2342(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.4060(10)
_cell_angle_gamma                90
_cell_volume                     3068.08(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56000
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      31.380

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6421
_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            56000
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         31.380
_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             9381
_reflns_number_gt                8706
_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)+(0.0151P)²+3.4883P] 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         9381
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.0489(2) 0.60607(9) 0.6322(2) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.1027(3) 0.71577(9) 0.6835(3) 0.0398(6) Uani 1 1 d . . . . .
H2 H 0.0139 0.7131 0.6938 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2283(3) 0.71031(10) 0.7701(2) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.2395 0.7026 0.8482 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3340(3) 0.71867(8) 0.7170(2) 0.0313(5) Uani 1 1 d . . . . .
H4 H 0.4294 0.7182 0.7544 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2751(3) 0.72763(9) 0.6018(2) 0.0359(6) Uani 1 1 d . . . . .
H5 H 0.3236 0.7339 0.5472 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1319(3) 0.72586(10) 0.5788(3) 0.0431(7) Uani 1 1 d . . . . .
H6 H 0.0669 0.7306 0.5067 0.052 Uiso 1 1 calc R U . . .
C7 C 0.40751(18) 0.60385(7) 0.86283(14) 0.0123(3) Uani 1 1 d . . . . .
C8 C 0.53947(19) 0.62600(7) 0.89045(15) 0.0141(3) Uani 1 1 d . . . . .
C9 C 0.6963(2) 0.58210(8) 0.7915(2) 0.0256(4) Uani 1 1 d . . . . .
H9A H 0.7567 0.5727 0.8666 0.038 Uiso 1 1 calc R U . . .
H9B H 0.7512 0.5882 0.7386 0.038 Uiso 1 1 calc R U . . .
H9C H 0.6314 0.5537 0.7628 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6175(2) 0.63171(8) 0.80194(16) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.5490 0.6380 0.7266 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7175(2) 0.67791(9) 0.8256(2) 0.0271(4) Uani 1 1 d . . . . .
H11A H 0.6693 0.7095 0.8374 0.041 Uiso 1 1 calc R U . . .
H11B H 0.7541 0.6829 0.7603 0.041 Uiso 1 1 calc R U . . .
H11C H 0.7929 0.6707 0.8939 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5986(2) 0.64169(7) 1.00315(17) 0.0174(4) Uani 1 1 d . . . . .
H12 H 0.6880 0.6563 1.0239 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5293(2) 0.63637(8) 1.08533(16) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.5702 0.6481 1.1610 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4007(2) 0.61392(7) 1.05673(16) 0.0168(3) Uani 1 1 d . . . . .
H14 H 0.3540 0.6103 1.1135 0.020 Uiso 1 1 calc R U . . .
C15 C 0.33763(19) 0.59640(7) 0.94575(15) 0.0147(3) Uani 1 1 d . . . . .
C16 C 0.2053(2) 0.52197(9) 0.99769(18) 0.0250(4) Uani 1 1 d . . . . .
H16A H 0.2771 0.4983 0.9888 0.038 Uiso 1 1 calc R U . . .
H16B H 0.1170 0.5039 0.9760 0.038 Uiso 1 1 calc R U . . .
H16C H 0.2263 0.5332 1.0773 0.038 Uiso 1 1 calc R U . . .
C17 C 0.19855(19) 0.56982(8) 0.92083(16) 0.0178(4) Uani 1 1 d . . . . .
H17 H 0.1721 0.5577 0.8398 0.021 Uiso 1 1 calc R U . . .
C18 C 0.0876(2) 0.60753(10) 0.9357(2) 0.0283(5) Uani 1 1 d . . . . .
H18A H 0.1121 0.6201 1.0145 0.042 Uiso 1 1 calc R U . . .
H18B H -0.0005 0.5893 0.9184 0.042 Uiso 1 1 calc R U . . .
H18C H 0.0805 0.6371 0.8838 0.042 Uiso 1 1 calc R U . . .
C19 C 0.42280(19) 0.49889(7) 0.79811(17) 0.0175(3) Uani 1 1 d . . . . .
H19A H 0.4785 0.5154 0.8682 0.026 Uiso 1 1 calc R U . . .
H19B H 0.4822 0.4791 0.7627 0.026 Uiso 1 1 calc R U . . .
H19C H 0.3563 0.4753 0.8164 0.026 Uiso 1 1 calc R U . . .
C20 C 0.34806(18) 0.54026(7) 0.71667(15) 0.0129(3) Uani 1 1 d . . . . .
C21 C 0.2776(4) 0.52265(8) 0.60308(18) 0.0411(7) Uani 1 1 d . . . . .
H21A H 0.1819 0.5152 0.6022 0.062 Uiso 1 1 calc R U . . .
H21B H 0.3191 0.4889 0.5918 0.062 Uiso 1 1 calc R U . . .
C22 C 0.27170(18) 0.55425(7) 0.50388(15) 0.0133(3) Uani 1 1 d . . . . .
C23 C 0.2790(2) 0.52475(7) 0.39953(16) 0.0179(4) Uani 1 1 d . . . . .
H23A H 0.2806 0.5494 0.3388 0.027 Uiso 1 1 calc R U . . .
H23B H 0.1987 0.5021 0.3740 0.027 Uiso 1 1 calc R U . . .
H23C H 0.3623 0.5035 0.4178 0.027 Uiso 1 1 calc R U . . .
C24 C 0.24329(18) 0.63439(7) 0.40343(14) 0.0117(3) Uani 1 1 d . . . . .
C25 C 0.35927(18) 0.66045(7) 0.38953(15) 0.0130(3) Uani 1 1 d . . . . .
C26 C 0.5718(2) 0.60616(9) 0.4574(2) 0.0265(4) Uani 1 1 d . . . . .
H26A H 0.5208 0.5755 0.4700 0.040 Uiso 1 1 calc R U . . .
H26B H 0.6640 0.6055 0.5104 0.040 Uiso 1 1 calc R U . . .
H26C H 0.5781 0.6059 0.3789 0.040 Uiso 1 1 calc R U . . .
C27 C 0.49770(19) 0.65548(8) 0.47726(16) 0.0171(3) Uani 1 1 d . . . . .
H27 H 0.4818 0.6526 0.5540 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5915(2) 0.70253(9) 0.4796(2) 0.0297(5) Uani 1 1 d . . . . .
H28A H 0.6188 0.7035 0.4089 0.045 Uiso 1 1 calc R U . . .
H28B H 0.6732 0.6995 0.5448 0.045 Uiso 1 1 calc R U . . .
H28C H 0.5424 0.7347 0.4864 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3445(2) 0.68999(7) 0.29124(16) 0.0170(3) Uani 1 1 d . . . . .
H29 H 0.4216 0.7078 0.2802 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2193(2) 0.69389(7) 0.20930(16) 0.0189(4) Uani 1 1 d . . . . .
H30 H 0.2110 0.7143 0.1429 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1064(2) 0.66810(8) 0.22406(16) 0.0185(4) Uani 1 1 d . . . . .
H31 H 0.0207 0.6714 0.1679 0.022 Uiso 1 1 calc R U . . .
C32 C 0.11610(19) 0.63718(7) 0.32020(16) 0.0145(3) Uani 1 1 d . . . . .
C33 C -0.0549(2) 0.56819(9) 0.22775(19) 0.0282(5) Uani 1 1 d . . . . .
H33A H -0.0922 0.5876 0.1567 0.042 Uiso 1 1 calc R U . . .
H33B H -0.1255 0.5450 0.2408 0.042 Uiso 1 1 calc R U . . .
H33C H 0.0237 0.5474 0.2221 0.042 Uiso 1 1 calc R U . . .
C34 C -0.00891(19) 0.60670(8) 0.32764(17) 0.0190(4) Uani 1 1 d . . . . .
H34 H 0.0174 0.5860 0.3998 0.023 Uiso 1 1 calc R U . . .
C35 C -0.1277(2) 0.64241(10) 0.3316(2) 0.0283(5) Uani 1 1 d . . . . .
H35A H -0.0990 0.6653 0.3982 0.042 Uiso 1 1 calc R U . . .
H35B H -0.2056 0.6212 0.3371 0.042 Uiso 1 1 calc R U . . .
H35C H -0.1545 0.6635 0.2621 0.042 Uiso 1 1 calc R U . . .
N1 N 0.33959(15) 0.58904(6) 0.74581(12) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.25403(15) 0.60474(6) 0.50648(12) 0.0113(3) Uani 1 1 d . . . . .
O1 O -0.0570(2) 0.58672(9) 0.6268(2) 0.0557(6) Uani 1 1 d . . . . .
Re1 Re 0.20508(2) 0.64616(2) 0.64307(2) 0.01225(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 1.173(3) . ?
C1 Re1 1.868(2) . ?
C2 C6 1.418(4) . ?
C2 C3 1.419(4) . ?
C2 Re1 2.194(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(4) . ?
C3 Re1 2.230(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 Re1 2.309(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(4) . ?
C5 Re1 2.310(2) . ?
C5 H5 0.9500 . ?
C6 Re1 2.242(2) . ?
C6 H6 0.9500 . ?
C7 C15 1.407(2) . ?
C7 C8 1.410(2) . ?
C7 N1 1.454(2) . ?
C8 C12 1.399(3) . ?
C8 C10 1.521(3) . ?
C9 C10 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.536(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.524(3) . ?
C16 C17 1.536(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.537(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.507(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.311(2) . ?
C20 C21 1.445(3) . ?
C21 C22 1.447(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N2 1.310(2) . ?
C22 C23 1.504(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.405(3) . ?
C24 C25 1.409(2) . ?
C24 N2 1.450(2) . ?
C25 C29 1.393(3) . ?
C25 C27 1.517(3) . ?
C26 C27 1.528(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.519(3) . ?
C33 C34 1.538(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.530(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N1 Re1 2.1526(15) . ?
N2 Re1 2.1546(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 171.5(2) . . ?
C6 C2 C3 108.5(2) . . ?
C6 C2 Re1 73.20(14) . . ?
C3 C2 Re1 72.68(13) . . ?
C6 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Re1 C2 H2 120.2 . . ?
C2 C3 C4 106.4(2) . . ?
C2 C3 Re1 69.91(13) . . ?
C4 C3 Re1 74.79(13) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
Re1 C3 H3 120.4 . . ?
C5 C4 C3 108.9(2) . . ?
C5 C4 Re1 72.58(14) . . ?
C3 C4 Re1 68.74(13) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Re1 C4 H4 124.7 . . ?
C4 C5 C6 108.9(2) . . ?
C4 C5 Re1 72.49(13) . . ?
C6 C5 Re1 69.37(14) . . ?
C4 C5 H5 125.5 . . ?
C6 C5 H5 125.5 . . ?
Re1 C5 H5 124.2 . . ?
C5 C6 C2 107.2(2) . . ?
C5 C6 Re1 74.69(14) . . ?
C2 C6 Re1 69.55(13) . . ?
C5 C6 H6 126.4 . . ?
C2 C6 H6 126.4 . . ?
Re1 C6 H6 121.1 . . ?
C15 C7 C8 121.61(16) . . ?
C15 C7 N1 118.52(15) . . ?
C8 C7 N1 119.86(15) . . ?
C12 C8 C7 117.93(17) . . ?
C12 C8 C10 120.52(17) . . ?
C7 C8 C10 121.54(16) . . ?
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 111.78(16) . . ?
C8 C10 C11 113.11(17) . . ?
C9 C10 C11 108.83(17) . . ?
C8 C10 H10 107.6 . . ?
C9 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
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 121.32(18) . . ?
C13 C12 H12 119.3 . . ?
C8 C12 H12 119.3 . . ?
C14 C13 C12 119.79(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.38(17) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C7 117.91(17) . . ?
C14 C15 C17 118.89(16) . . ?
C7 C15 C17 123.20(16) . . ?
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 C16 110.90(16) . . ?
C15 C17 C18 111.56(17) . . ?
C16 C17 C18 109.76(17) . . ?
C15 C17 H17 108.2 . . ?
C16 C17 H17 108.2 . . ?
C18 C17 H17 108.2 . . ?
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 120.48(17) . . ?
N1 C20 C19 123.55(16) . . ?
C21 C20 C19 115.89(17) . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 H21A 106.9 . . ?
C22 C21 H21A 106.9 . . ?
C20 C21 H21B 106.9 . . ?
C22 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
N2 C22 C21 120.50(17) . . ?
N2 C22 C23 123.96(16) . . ?
C21 C22 C23 115.44(16) . . ?
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 121.41(16) . . ?
C32 C24 N2 118.97(16) . . ?
C25 C24 N2 119.61(15) . . ?
C29 C25 C24 118.20(17) . . ?
C29 C25 C27 120.57(17) . . ?
C24 C25 C27 121.21(16) . . ?
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 111.04(16) . . ?
C25 C27 C28 113.34(17) . . ?
C26 C27 C28 108.77(17) . . ?
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 121.11(18) . . ?
C30 C29 H29 119.4 . . ?
C25 C29 H29 119.4 . . ?
C31 C30 C29 120.05(17) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.17(18) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C24 118.02(17) . . ?
C31 C32 C34 118.75(17) . . ?
C24 C32 C34 123.18(16) . . ?
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 112.17(17) . . ?
C32 C34 C33 110.82(16) . . ?
C35 C34 C33 110.14(17) . . ?
C32 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
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 . . ?
C20 N1 C7 117.90(15) . . ?
C20 N1 Re1 124.85(12) . . ?
C7 N1 Re1 116.39(11) . . ?
C22 N2 C24 118.37(15) . . ?
C22 N2 Re1 124.78(12) . . ?
C24 N2 Re1 115.99(11) . . ?
C1 Re1 N1 93.16(8) . . ?
C1 Re1 N2 92.99(8) . . ?
N1 Re1 N2 82.43(5) . . ?
C1 Re1 C2 90.85(10) . . ?
N1 Re1 C2 133.44(9) . . ?
N2 Re1 C2 143.64(9) . . ?
C1 Re1 C3 112.12(10) . . ?
N1 Re1 C3 99.85(8) . . ?
N2 Re1 C3 154.50(8) . . ?
C2 Re1 C3 37.41(11) . . ?
C1 Re1 C6 106.59(11) . . ?
N1 Re1 C6 156.91(9) . . ?
N2 Re1 C6 107.77(9) . . ?
C2 Re1 C6 37.25(11) . . ?
C3 Re1 C6 61.98(11) . . ?
C1 Re1 C4 148.25(9) . . ?
N1 Re1 C4 97.03(8) . . ?
N2 Re1 C4 118.09(8) . . ?
C2 Re1 C4 60.64(10) . . ?
C3 Re1 C4 36.46(9) . . ?
C6 Re1 C4 59.88(10) . . ?
C1 Re1 C5 142.41(10) . . ?
N1 Re1 C5 124.00(9) . . ?
N2 Re1 C5 97.10(7) . . ?
C2 Re1 C5 60.55(10) . . ?
C3 Re1 C5 60.40(9) . . ?
C6 Re1 C5 35.94(11) . . ?
C4 Re1 C5 34.93(10) . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.104


_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943030'
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.	2020-02-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Re1             3.52 eA-3  
RESPONSE: Peaks of residual density in this range near a heavy atom,
like Re, are frequently encountered as a routine result of a
semi-empirical absorption correction. For reference, a 3.5 e- peak
corresponds to less than 5% of the expected density associated with Re.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The orientation of the beamstop on this instrument interferes
with the collection of very low angle data, and they are excluded from
the refinement as they are likely to be extreme outliers.
;
# 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         'C34 H47 N4 Re'
_chemical_formula_sum            'C34 H47 N4 Re'
_chemical_formula_weight         697.95

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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0017(5)
_cell_length_b                   17.4412(5)
_cell_length_c                   13.8550(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.992(4)
_cell_angle_gamma                90
_cell_volume                     3103.22(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13337
_cell_measurement_theta_min      3.441
_cell_measurement_theta_max      29.648

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.944
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45f (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34216
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5680
_reflns_number_gt                4657
_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_cell_refinement       'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)'
_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)+(0.0159P)²+15.2004P] 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         5680
_refine_ls_number_parameters     370
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.096
_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
Re1 Re 0.67202(2) 0.66707(2) 0.69159(2) 0.01750(7) Uani 1 1 d . . . . .
N3 N 0.6414(3) 0.5822(2) 0.7942(3) 0.0158(8) Uani 1 1 d . . . . .
N4 N 0.7468(3) 0.5745(2) 0.6310(3) 0.0134(8) Uani 1 1 d . . . . .
N1 N 0.5431(3) 0.6392(2) 0.6090(3) 0.0238(10) Uani 1 1 d . . . . .
C6 C 0.6245(4) 0.6115(3) 0.8886(3) 0.0185(10) Uani 1 1 d . . . . .
C23 C 0.8277(4) 0.5957(3) 0.5745(3) 0.0162(10) Uani 1 1 d . . . . .
C19 C 0.6255(4) 0.5099(3) 0.7775(3) 0.0179(10) Uani 1 1 d . . . . .
C14 C 0.5235(4) 0.6306(3) 0.9023(4) 0.0204(10) Uani 1 1 d . . . . .
N2 N 0.4662(4) 0.6294(3) 0.5587(4) 0.0371(12) Uani 1 1 d . . . . .
C21 C 0.7210(4) 0.5028(3) 0.6296(3) 0.0162(10) Uani 1 1 d . . . . .
C1 C 0.6290(5) 0.7886(3) 0.7160(6) 0.0466(15) Uani 1 1 d . U . . .
H1 H 0.5598 0.8052 0.7179 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9648(4) 0.5813(3) 0.7271(4) 0.0249(12) Uani 1 1 d . . . . .
H26 H 0.9018 0.5856 0.7599 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7112(4) 0.6223(3) 0.9632(4) 0.0234(11) Uani 1 1 d . . . . .
C18 C 0.5931(4) 0.4533(3) 0.8482(4) 0.0214(11) Uani 1 1 d . . . . .
H18A H 0.5973 0.4773 0.9127 0.032 Uiso 1 1 calc R U . . .
H18B H 0.6394 0.4087 0.8529 0.032 Uiso 1 1 calc R U . . .
H18C H 0.5213 0.4369 0.8255 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4286(4) 0.6151(3) 0.8252(4) 0.0226(11) Uani 1 1 d . . . . .
H16 H 0.4520 0.5847 0.7714 0.027 Uiso 1 1 calc R U . . .
C31 C 0.7975(4) 0.6107(3) 0.4744(4) 0.0198(10) Uani 1 1 d . . . . .
C33 C 0.6869(4) 0.6016(3) 0.4227(4) 0.0222(11) Uani 1 1 d . . . . .
H33 H 0.6438 0.5822 0.4713 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3786(4) 0.6895(3) 0.7809(4) 0.0321(13) Uani 1 1 d . . . . .
H15A H 0.3538 0.7199 0.8322 0.048 Uiso 1 1 calc R U . . .
H15B H 0.3199 0.6771 0.7300 0.048 Uiso 1 1 calc R U . . .
H15C H 0.4304 0.7191 0.7523 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9315(4) 0.6010(3) 0.6199(4) 0.0210(11) Uani 1 1 d . . . . .
C9 C 0.8199(4) 0.5984(3) 0.9485(4) 0.0311(13) Uani 1 1 d . . . . .
H9 H 0.8249 0.6055 0.8778 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7680(4) 0.4405(3) 0.5760(4) 0.0206(11) Uani 1 1 d . . . . .
H22A H 0.7147 0.4191 0.5254 0.031 Uiso 1 1 calc R U . . .
H22B H 0.7952 0.4000 0.6220 0.031 Uiso 1 1 calc R U . . .
H22C H 0.8249 0.4618 0.5455 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6399(4) 0.6780(3) 0.3821(4) 0.0327(13) Uani 1 1 d . . . . .
H32A H 0.6418 0.7151 0.4355 0.049 Uiso 1 1 calc R U . . .
H32B H 0.5676 0.6699 0.3513 0.049 Uiso 1 1 calc R U . . .
H32C H 0.6803 0.6979 0.3335 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6814(5) 0.5429(3) 0.3405(4) 0.0311(13) Uani 1 1 d . . . . .
H34A H 0.7212 0.5615 0.2908 0.047 Uiso 1 1 calc R U . . .
H34B H 0.6086 0.5352 0.3108 0.047 Uiso 1 1 calc R U . . .
H34C H 0.7107 0.4941 0.3669 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6297(5) 0.4785(3) 0.6759(4) 0.0252(12) Uani 1 1 d . . . . .
C17 C 0.3475(4) 0.5673(3) 0.8680(4) 0.0311(13) Uani 1 1 d . . . . .
H17A H 0.3791 0.5190 0.8937 0.047 Uiso 1 1 calc R U . . .
H17B H 0.2884 0.5564 0.8167 0.047 Uiso 1 1 calc R U . . .
H17C H 0.3233 0.5960 0.9210 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6758(6) 0.7857(3) 0.6341(5) 0.0499(15) Uani 1 1 d . U . . .
H2 H 0.6454 0.7987 0.5693 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8751(4) 0.6329(3) 0.4211(4) 0.0261(12) Uani 1 1 d . . . . .
H30 H 0.8567 0.6439 0.3535 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6921(5) 0.6550(3) 1.0504(4) 0.0302(13) Uani 1 1 d . . . . .
H11 H 0.7485 0.6624 1.1020 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5105(4) 0.6645(3) 0.9908(4) 0.0270(11) Uani 1 1 d . . . . .
H13 H 0.4428 0.6795 1.0009 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0468(5) 0.6365(4) 0.7790(5) 0.0421(16) Uani 1 1 d . . . . .
H27A H 1.1117 0.6305 0.7521 0.063 Uiso 1 1 calc R U . . .
H27B H 1.0595 0.6250 0.8490 0.063 Uiso 1 1 calc R U . . .
H27C H 1.0217 0.6893 0.7689 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9774(4) 0.6392(3) 0.4641(4) 0.0293(13) Uani 1 1 d . . . . .
H29 H 1.0289 0.6545 0.4263 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5937(5) 0.6768(3) 1.0638(4) 0.0312(13) Uani 1 1 d . . . . .
H12 H 0.5831 0.7003 1.1233 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7793(6) 0.7591(3) 0.6656(6) 0.0543(16) Uani 1 1 d . U . . .
H3 H 0.8312 0.7505 0.6255 0.065 Uiso 1 1 calc R U . . .
C10 C 0.9057(5) 0.6469(4) 1.0075(5) 0.0474(17) Uani 1 1 d . . . . .
H10A H 0.8929 0.7012 0.9920 0.071 Uiso 1 1 calc R U . . .
H10B H 0.9734 0.6320 0.9908 0.071 Uiso 1 1 calc R U . . .
H10C H 0.9056 0.6386 1.0774 0.071 Uiso 1 1 calc R U . . .
C25 C 1.0035(5) 0.4995(4) 0.7398(5) 0.0432(16) Uani 1 1 d . . . . .
H25A H 0.9476 0.4642 0.7130 0.065 Uiso 1 1 calc R U . . .
H25B H 1.0250 0.4887 0.8095 0.065 Uiso 1 1 calc R U . . .
H25C H 1.0631 0.4926 0.7052 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0052(4) 0.6232(3) 0.5623(4) 0.0280(12) Uani 1 1 d . . . . .
H28 H 1.0762 0.6275 0.5914 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6970(6) 0.7641(3) 0.7937(5) 0.0472(14) Uani 1 1 d . U . . .
H5 H 0.6815 0.7589 0.8581 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7900(6) 0.7481(4) 0.7669(6) 0.0492(15) Uani 1 1 d . U . . .
H4 H 0.8512 0.7322 0.8088 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8401(4) 0.5137(4) 0.9729(5) 0.0404(15) Uani 1 1 d . . . . .
H8A H 0.8311 0.5042 1.0408 0.061 Uiso 1 1 calc R U . . .
H8B H 0.9114 0.5005 0.9644 0.061 Uiso 1 1 calc R U . . .
H8C H 0.7908 0.4822 0.9292 0.061 Uiso 1 1 calc R U . . .
H20B H 0.624(4) 0.422(3) 0.678(4) 0.030(15) Uiso 1 1 d . . . . .
H20A H 0.561(5) 0.489(4) 0.634(5) 0.05(2) 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
Re1 N1 1.938(4) . ?
Re1 N4 2.124(4) . ?
Re1 N3 2.133(4) . ?
Re1 C3 2.192(6) . ?
Re1 C5 2.197(6) . ?
Re1 C2 2.220(6) . ?
Re1 C4 2.222(6) . ?
Re1 C1 2.231(6) . ?
N3 C19 1.293(6) . ?
N3 C6 1.454(6) . ?
N4 C21 1.294(6) . ?
N4 C23 1.454(6) . ?
N1 N2 1.138(6) . ?
C6 C14 1.396(7) . ?
C6 C7 1.418(7) . ?
C23 C24 1.400(7) . ?
C23 C31 1.406(7) . ?
C19 C18 1.497(7) . ?
C19 C20 1.519(7) . ?
C14 C13 1.395(7) . ?
C14 C16 1.525(7) . ?
C21 C20 1.496(7) . ?
C21 C22 1.499(7) . ?
C1 C5 1.351(10) . ?
C1 C2 1.371(10) . ?
C1 H1 0.9500 . ?
C26 C25 1.514(8) . ?
C26 C24 1.521(7) . ?
C26 C27 1.530(7) . ?
C26 H26 1.0000 . ?
C7 C11 1.393(7) . ?
C7 C9 1.517(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 C17 1.533(7) . ?
C16 C15 1.536(7) . ?
C16 H16 1.0000 . ?
C31 C30 1.394(7) . ?
C31 C33 1.512(7) . ?
C33 C34 1.526(7) . ?
C33 C32 1.536(7) . ?
C33 H33 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 C28 1.394(8) . ?
C9 C8 1.528(8) . ?
C9 C10 1.530(8) . ?
C9 H9 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C20 H20B 0.98(6) . ?
C20 H20A 1.01(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 C3 1.425(10) . ?
C2 H2 0.9500 . ?
C30 C29 1.375(8) . ?
C30 H30 0.9500 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9500 . ?
C13 C12 1.378(8) . ?
C13 H13 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C28 1.381(8) . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C3 C4 1.402(10) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28 0.9500 . ?
C5 C4 1.348(10) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 Re1 N4 89.05(16) . . ?
N1 Re1 N3 89.16(17) . . ?
N4 Re1 N3 83.11(15) . . ?
N1 Re1 C3 126.9(3) . . ?
N4 Re1 C3 98.57(19) . . ?
N3 Re1 C3 143.9(3) . . ?
N1 Re1 C5 126.9(3) . . ?
N4 Re1 C5 144.0(2) . . ?
N3 Re1 C5 97.5(2) . . ?
C3 Re1 C5 60.5(3) . . ?
N1 Re1 C2 95.0(2) . . ?
N4 Re1 C2 121.9(2) . . ?
N3 Re1 C2 154.6(2) . . ?
C3 Re1 C2 37.7(3) . . ?
C5 Re1 C2 60.3(2) . . ?
N1 Re1 C4 155.0(2) . . ?
N4 Re1 C4 110.1(2) . . ?
N3 Re1 C4 108.4(2) . . ?
C3 Re1 C4 37.0(3) . . ?
C5 Re1 C4 35.5(3) . . ?
C2 Re1 C4 61.6(3) . . ?
N1 Re1 C1 96.5(2) . . ?
N4 Re1 C1 157.4(2) . . ?
N3 Re1 C1 118.8(2) . . ?
C3 Re1 C1 60.7(2) . . ?
C5 Re1 C1 35.5(3) . . ?
C2 Re1 C1 35.9(3) . . ?
C4 Re1 C1 59.7(2) . . ?
C19 N3 C6 117.4(4) . . ?
C19 N3 Re1 126.9(3) . . ?
C6 N3 Re1 115.2(3) . . ?
C21 N4 C23 116.5(4) . . ?
C21 N4 Re1 127.3(3) . . ?
C23 N4 Re1 115.7(3) . . ?
N2 N1 Re1 174.2(4) . . ?
C14 C6 C7 121.8(5) . . ?
C14 C6 N3 119.0(4) . . ?
C7 C6 N3 119.1(4) . . ?
C24 C23 C31 122.1(5) . . ?
C24 C23 N4 120.2(4) . . ?
C31 C23 N4 117.7(4) . . ?
N3 C19 C18 125.4(4) . . ?
N3 C19 C20 119.3(4) . . ?
C18 C19 C20 115.0(4) . . ?
C13 C14 C6 117.8(5) . . ?
C13 C14 C16 119.7(5) . . ?
C6 C14 C16 122.6(4) . . ?
N4 C21 C20 119.3(4) . . ?
N4 C21 C22 125.6(4) . . ?
C20 C21 C22 114.8(4) . . ?
C5 C1 C2 109.1(6) . . ?
C5 C1 Re1 70.9(3) . . ?
C2 C1 Re1 71.6(4) . . ?
C5 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
Re1 C1 H1 123.7 . . ?
C25 C26 C24 111.5(4) . . ?
C25 C26 C27 110.1(5) . . ?
C24 C26 C27 112.8(5) . . ?
C25 C26 H26 107.4 . . ?
C24 C26 H26 107.4 . . ?
C27 C26 H26 107.4 . . ?
C11 C7 C6 117.2(5) . . ?
C11 C7 C9 121.7(5) . . ?
C6 C7 C9 121.2(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 . . ?
C14 C16 C17 110.8(4) . . ?
C14 C16 C15 112.0(4) . . ?
C17 C16 C15 109.9(4) . . ?
C14 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C15 C16 H16 108.0 . . ?
C30 C31 C23 117.4(5) . . ?
C30 C31 C33 119.4(5) . . ?
C23 C31 C33 123.1(5) . . ?
C31 C33 C34 110.7(4) . . ?
C31 C33 C32 112.2(4) . . ?
C34 C33 C32 109.8(4) . . ?
C31 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C32 C33 H33 108.0 . . ?
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 . . ?
C28 C24 C23 117.5(5) . . ?
C28 C24 C26 120.4(5) . . ?
C23 C24 C26 122.1(5) . . ?
C7 C9 C8 111.5(5) . . ?
C7 C9 C10 113.1(5) . . ?
C8 C9 C10 109.3(5) . . ?
C7 C9 H9 107.5 . . ?
C8 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
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 . . ?
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 . . ?
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 . . ?
C21 C20 C19 116.1(4) . . ?
C21 C20 H20B 111(3) . . ?
C19 C20 H20B 108(3) . . ?
C21 C20 H20A 113(4) . . ?
C19 C20 H20A 108(4) . . ?
H20B C20 H20A 98(5) . . ?
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 . . ?
C1 C2 C3 106.2(6) . . ?
C1 C2 Re1 72.5(4) . . ?
C3 C2 Re1 70.1(3) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
Re1 C2 H2 122.2 . . ?
C29 C30 C31 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C12 C11 C7 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C7 C11 H11 119.1 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
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 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C4 C3 C2 107.0(6) . . ?
C4 C3 Re1 72.6(4) . . ?
C2 C3 Re1 72.2(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Re1 C3 H3 120.5 . . ?
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 . . ?
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 . . ?
C29 C28 C24 121.5(5) . . ?
C29 C28 H28 119.3 . . ?
C24 C28 H28 119.3 . . ?
C4 C5 C1 110.5(6) . . ?
C4 C5 Re1 73.2(4) . . ?
C1 C5 Re1 73.6(4) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Re1 C5 H5 120.0 . . ?
C5 C4 C3 107.1(6) . . ?
C5 C4 Re1 71.2(4) . . ?
C3 C4 Re1 70.4(4) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
Re1 C4 H4 123.6 . . ?
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 . . ?

_refine_diff_density_max         3.350
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.119


_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 1943029'
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.	2020-02-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Re1            -5.18 eA-3  
RESPONSE: These large minima of residual density all seem to lie on the 
false plane of symmetry along y = 0.25 (equiv. to y = 0.75), which
defines the whole molecule disorder in this model. It is likely the true
space group is lower in symmetry, and the Re atom does not lie on a 
plane of symmetry as it does in this model. As such, contraining the Re
to lie on this false plane leads to this unwelcome accumulation of 
negative density.
;
# 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         'C43 H56 N3 Re'
_chemical_formula_sum            'C43 H56 N3 Re'
_chemical_formula_weight         801.10

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                   9.4458(5)
_cell_length_b                   19.0455(10)
_cell_length_c                   10.9694(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.664(2)
_cell_angle_gamma                90
_cell_volume                     1890.52(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22975
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      26.038

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.437
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5583
_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            22975
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         26.038
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3566
_reflns_number_gt                3478
_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)+(0.0904P)²+0.4141P] 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         3566
_refine_ls_number_parameters     394
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_restrained_S_all      1.468
_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
Re1 Re 0.64139(2) 0.2500 0.37150(2) 0.01747(17) Uani 1 2 d S T P A .
C16 C 0.808(4) 0.350(2) 0.229(3) 0.034(5) Uani 0.5 1 d . . P A 1
N2 N 0.6781(10) 0.3320(4) 0.2441(9) 0.0155(11) Uani 0.5 1 d . . P A 1
N1 N 0.8625(8) 0.2849(4) 0.4851(7) 0.0155(11) Uani 0.5 1 d . . P A 1
C5 C 0.8152(11) 0.4191(5) 0.1812(10) 0.0195(18) Uani 0.5 1 d . . P A 2
C30 C 0.4859(10) 0.4237(5) 0.1919(8) 0.0180(17) Uani 0.5 1 d . . P A 1
C29 C 0.5487(9) 0.3615(4) 0.1556(8) 0.0156(16) Uani 0.5 1 d . . P A 1
C15 C 0.9435(9) 0.3295(4) 0.3113(8) 0.0189(17) Uani 0.5 1 d . . P A 1
H15A H 1.0110 0.3697 0.3152 0.023 Uiso 0.5 1 calc R U P A 1
H15B H 0.9804 0.2912 0.2675 0.023 Uiso 0.5 1 calc R U P A 1
C14 C 0.9680(10) 0.3067(5) 0.4388(9) 0.0208(18) Uani 0.5 1 d . . P A 1
C39 C 0.5535(9) 0.2500 -0.0086(8) 0.069(4) Uani 1 2 d S T P A 1
H39 H 0.6472 0.2354 0.0557 0.083 Uiso 0.5 1 calc R U P A 1
C37 C 0.4873(11) 0.3298(6) 0.0352(9) 0.0187(18) Uani 0.5 1 d . . P A 1
C32 C 0.5526(10) 0.4562(5) 0.3224(9) 0.0206(19) Uani 0.5 1 d . . P A 1
H32 H 0.5944 0.4171 0.3827 0.025 Uiso 0.5 1 calc DR U P A 1
C31 C 0.4341(13) 0.4929(6) 0.3712(10) 0.031(2) Uani 0.5 1 d . . P A 1
H31A H 0.3965 0.5341 0.3182 0.046 Uiso 0.5 1 calc R U P A 1
H31B H 0.4777 0.5078 0.4595 0.046 Uiso 0.5 1 calc R U P A 1
H31C H 0.3527 0.4603 0.3668 0.046 Uiso 0.5 1 calc R U P A 1
C23 C 0.9821(8) 0.2500 0.8803(7) 0.0339(18) Uani 1 2 d S T P A 1
H23 H 1.0112 0.2434 0.9699 0.041 Uiso 0.5 1 calc R U P A 1
C34 C 0.3660(13) 0.4528(7) 0.1045(12) 0.024(2) Uani 0.5 1 d . . P A 1
H34 H 0.3250 0.4952 0.1250 0.028 Uiso 0.5 1 calc R U P A 1
C2 C 0.5391(10) 0.2852(4) 0.5238(6) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.5907 0.3141 0.5929 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8816(10) 0.3228(5) 0.7026(9) 0.0222(19) Uani 0.5 1 d . . P A 1
C35 C 0.3025(10) 0.4214(5) -0.0140(9) 0.025(2) Uani 0.5 1 d . . P A 1
H35 H 0.2181 0.4419 -0.0720 0.030 Uiso 0.5 1 calc R U P A 1
C36 C 0.3617(10) 0.3616(6) -0.0459(8) 0.026(2) Uani 0.5 1 d . . P A 1
H36 H 0.3163 0.3406 -0.1261 0.031 Uiso 0.5 1 calc R U P A 1
C41 C 0.9052(13) 0.2715(6) 0.6242(10) 0.019(2) Uani 0.5 1 d . . P A 1
C33 C 0.6788(15) 0.5060(6) 0.3244(11) 0.032(3) Uani 0.5 1 d . . P A 1
H33A H 0.7594 0.4798 0.3056 0.048 Uiso 0.5 1 calc R U P A 1
H33B H 0.7147 0.5276 0.4088 0.048 Uiso 0.5 1 calc R U P A 1
H33C H 0.6439 0.5427 0.2602 0.048 Uiso 0.5 1 calc R U P A 1
C20 C 0.8186(12) 0.3947(6) 0.6512(11) 0.025(2) Uani 0.5 1 d . . P A 1
H20 H 0.7615 0.3886 0.5597 0.030 Uiso 0.5 1 calc R U P A 1
C22 C 0.9212(13) 0.3099(6) 0.8330(10) 0.028(2) Uani 0.5 1 d . . P A 1
H22 H 0.9040 0.3450 0.8888 0.033 Uiso 0.5 1 calc R U P A 1
C38 C 0.5869(14) 0.2819(7) -0.1386(8) 0.033(2) Uani 0.5 1 d . . P A 1
H38A H 0.6591 0.2519 -0.1624 0.049 Uiso 1 2 calc R U P A 1
H38B H 0.6265 0.3296 -0.1218 0.049 Uiso 0.5 1 calc R U P A 1
H38C H 0.4948 0.2829 -0.2084 0.049 Uiso 0.5 1 calc R U P A 1
C6 C 0.9452(12) 0.4183(6) 0.1444(10) 0.021(2) Uani 0.5 1 d . . P A 2
C8 C 0.9681(14) 0.4728(7) 0.0672(11) 0.027(3) Uani 0.5 1 d . . P A 2
H8 H 1.0544 0.4731 0.0392 0.032 Uiso 0.5 1 calc R U P A 2
C13 C 1.1280(10) 0.3111(6) 0.5206(10) 0.031(2) Uani 0.5 1 d . . P A 1
H13A H 1.1307 0.3224 0.6084 0.046 Uiso 0.5 1 calc R U P A 1
H13B H 1.1794 0.3478 0.4874 0.046 Uiso 0.5 1 calc R U P A 1
H13C H 1.1768 0.2659 0.5188 0.046 Uiso 0.5 1 calc R U P A 1
C7 C 1.0532(13) 0.3592(6) 0.1877(12) 0.039(3) Uani 0.5 1 d . . P A 2
H7A H 1.1385 0.3665 0.1552 0.058 Uiso 0.5 1 calc R U P A 2
H7B H 1.0053 0.3146 0.1553 0.058 Uiso 0.5 1 calc R U P A 2
H7C H 1.0863 0.3579 0.2809 0.058 Uiso 0.5 1 calc R U P A 2
C3 C 0.4506(9) 0.3096(4) 0.4054(9) 0.074(2) Uani 1 1 d . U . . .
H3 H 0.4315 0.3570 0.3788 0.089 Uiso 1 1 calc DR U . A .
C4 C 0.3976(9) 0.2500 0.3363(10) 0.067(4) Uani 1 2 d S T P A .
H4 H 0.3329 0.2500 0.2521 0.081 Uiso 1 2 calc R U P . .
C1 C 0.7348(11) 0.3181(5) 0.2978(10) 0.0178(19) Uani 0.5 1 d . . P A 2
C11 C 0.7118(12) 0.4741(6) 0.1490(9) 0.023(2) Uani 0.5 1 d . . P A 2
C17 C 0.8197(14) 0.3932(7) 0.1158(10) 0.025(2) Uani 0.5 1 d . . P A 1
H17A H 0.8178 0.3620 0.0443 0.037 Uiso 0.5 1 calc R U P A 1
H17B H 0.9127 0.4196 0.1396 0.037 Uiso 0.5 1 calc R U P A 1
H17C H 0.7365 0.4260 0.0909 0.037 Uiso 0.5 1 calc R U P A 1
C10 C 0.8659(13) 0.5266(5) 0.0311(9) 0.027(2) Uani 0.5 1 d . . P A 2
H10 H 0.8824 0.5632 -0.0220 0.032 Uiso 0.5 1 calc R U P A 2
C24 C 1.0053(13) 0.1958(5) 0.8021(10) 0.028(2) Uani 0.5 1 d . . P A 1
H24 H 1.0466 0.1526 0.8388 0.034 Uiso 0.5 1 calc R U P A 1
C12 C 0.5805(12) 0.4757(7) 0.1979(11) 0.038(3) Uani 0.5 1 d . . P A 2
H12A H 0.6124 0.4834 0.2900 0.057 Uiso 0.5 1 calc R U P A 2
H12B H 0.5279 0.4308 0.1793 0.057 Uiso 0.5 1 calc R U P A 2
H12C H 0.5144 0.5138 0.1564 0.057 Uiso 0.5 1 calc R U P A 2
N3 N 0.792(4) 0.3606(17) 0.250(3) 0.034(5) Uani 0.5 1 d . U P A 2
C25 C 0.9678(13) 0.2050(5) 0.6701(10) 0.023(2) Uani 0.5 1 d . . P A 1
C9 C 0.7397(13) 0.5275(5) 0.0718(9) 0.026(2) Uani 0.5 1 d . . P A 2
H9 H 0.6712 0.5650 0.0467 0.031 Uiso 0.5 1 calc R U P A 2
C19 C 0.7136(13) 0.4261(7) 0.7213(11) 0.042(3) Uani 0.5 1 d . . P A 1
H19A H 0.6272 0.3955 0.7093 0.063 Uiso 0.5 1 calc R U P A 1
H19B H 0.6815 0.4728 0.6869 0.063 Uiso 0.5 1 calc R U P A 1
H19C H 0.7654 0.4299 0.8123 0.063 Uiso 0.5 1 calc R U P A 1
C21 C 0.9431(16) 0.4465(8) 0.6570(15) 0.038(3) Uani 0.5 1 d . . P A 1
H21A H 0.9999 0.4541 0.7460 0.057 Uiso 0.5 1 calc R U P A 1
H21B H 0.9013 0.4913 0.6191 0.057 Uiso 0.5 1 calc R U P A 1
H21C H 1.0082 0.4276 0.6098 0.057 Uiso 0.5 1 calc R U P A 1
C27 C 0.9984(11) 0.1485(5) 0.5840(9) 0.025(2) Uani 0.5 1 d . . P A 1
H27 H 0.9710 0.1675 0.4953 0.031 Uiso 0.5 1 calc R U P A 1
C26 C 1.1617(12) 0.1285(6) 0.6209(10) 0.032(2) Uani 0.5 1 d . . P A 1
H26A H 1.2212 0.1705 0.6200 0.047 Uiso 0.5 1 calc R U P A 1
H26B H 1.1784 0.0941 0.5600 0.047 Uiso 0.5 1 calc R U P A 1
H26C H 1.1902 0.1080 0.7065 0.047 Uiso 0.5 1 calc R U P A 1
C28 C 0.9047(15) 0.0829(7) 0.5842(15) 0.038(3) Uani 0.5 1 d . . P A 1
H28A H 0.8613 0.0856 0.6552 0.057 Uiso 0.5 1 calc R U P A 1
H28B H 0.9672 0.0411 0.5938 0.057 Uiso 0.5 1 calc R U P A 1
H28C H 0.8256 0.0802 0.5038 0.057 Uiso 0.5 1 calc R U P A 1
C40 C 0.4558(16) 0.2024(7) -0.0246(14) 0.038(3) Uani 0.5 1 d . . P A 1
H40A H 0.3686 0.2161 -0.0935 0.058 Uiso 0.5 1 calc R U P A 1
H40B H 0.4280 0.1960 0.0541 0.058 Uiso 0.5 1 calc R U P A 1
H40C H 0.4954 0.1582 -0.0470 0.058 Uiso 0.5 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.878(9) 4_565 ?
Re1 C1 1.878(9) . ?
Re1 N2 2.189(8) . ?
Re1 N2 2.189(8) 4_565 ?
Re1 N1 2.206(7) . ?
Re1 N1 2.206(7) 4_565 ?
Re1 C4 2.223(9) . ?
Re1 C3 2.250(7) . ?
Re1 C3 2.250(7) 4_565 ?
Re1 C2 2.258(6) . ?
Re1 C2 2.258(6) 4_565 ?
C16 N2 1.33(4) . ?
C16 C15 1.40(4) . ?
C16 C17 1.52(4) . ?
N2 C29 1.440(13) . ?
N1 C14 1.309(12) . ?
N1 N1 1.330(15) 4_565 ?
N1 C41 1.485(12) . ?
N1 C41 1.814(14) 4_565 ?
N1 C27 1.906(12) 4_565 ?
C5 C6 1.399(16) . ?
C5 N3 1.40(4) . ?
C5 C11 1.407(16) . ?
C30 C34 1.373(16) . ?
C30 C29 1.430(13) . ?
C30 C32 1.521(13) . ?
C29 C37 1.416(14) . ?
C15 C14 1.418(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 C13 1.523(12) . ?
C14 C27 1.756(13) 4_565 ?
C39 C40 1.270(14) . ?
C39 C38 1.662(12) . ?
C39 C37 1.763(12) . ?
C39 H39 1.0000 . ?
C37 C40 0.885(15) 4_565 ?
C37 C36 1.400(14) . ?
C32 C33 1.518(14) . ?
C32 C31 1.540(14) . ?
C32 H32 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C23 C22 1.316(11) . ?
C23 C24 1.398(12) . ?
C23 H23 0.9500 . ?
C34 C35 1.400(16) . ?
C34 H34 0.9500 . ?
C2 C2 1.341(16) 4_565 ?
C2 C3 1.407(11) . ?
C2 H2 0.9500 . ?
C18 C25 1.112(14) 4_565 ?
C18 C41 1.362(15) . ?
C18 C22 1.394(14) . ?
C18 C24 1.397(14) 4_565 ?
C18 C20 1.534(15) . ?
C18 C27 2.008(14) 4_565 ?
C18 C41 2.031(14) 4_565 ?
C35 C36 1.358(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C25 0.795(11) 4_565 ?
C41 C41 0.82(2) 4_565 ?
C41 C25 1.426(14) . ?
C41 N1 1.814(14) 4_565 ?
C41 C27 1.875(15) 4_565 ?
C41 C24 2.008(16) 4_565 ?
C41 C18 2.031(14) 4_565 ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 C21 1.522(19) . ?
C20 C19 1.540(16) . ?
C20 H20 1.0000 . ?
C22 H22 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 C8 1.396(17) . ?
C6 C7 1.502(15) . ?
C8 C10 1.384(17) . ?
C8 C8 2.03(2) 3_765 ?
C8 H8 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 C4 1.377(10) . ?
C3 H3 0.9500 . ?
C4 C3 1.377(10) 4_565 ?
C4 H4 0.9500 . ?
C1 N3 1.17(4) . ?
C11 C9 1.395(16) . ?
C11 C12 1.486(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 C9 1.388(17) . ?
C10 H10 0.9500 . ?
C24 C25 1.399(15) . ?
C24 H24 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 C41 0.795(11) 4_565 ?
C25 C18 1.112(14) 4_565 ?
C25 C27 1.514(14) . ?
C25 C25 1.71(2) 4_565 ?
C25 C22 1.980(16) 4_565 ?
C9 H9 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 C26 1.526(14) . ?
C27 C28 1.530(16) . ?
C27 H27 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C1 Re1 C1 87.4(6) 4_565 . ?
N2 Re1 N2 91.1(4) . 4_565 ?
N2 Re1 N1 81.2(3) . . ?
N2 Re1 N1 106.2(3) 4_565 . ?
N2 Re1 N1 106.2(3) . 4_565 ?
N2 Re1 N1 81.2(3) 4_565 4_565 ?
N1 Re1 N1 35.1(4) . 4_565 ?
C1 Re1 C4 121.1(4) 4_565 . ?
C1 Re1 C4 121.1(4) . . ?
N2 Re1 C4 103.6(3) . . ?
N2 Re1 C4 103.6(3) 4_565 . ?
N1 Re1 C4 149.8(3) . . ?
N1 Re1 C4 149.8(3) 4_565 . ?
C1 Re1 C3 156.6(4) 4_565 . ?
C1 Re1 C3 102.7(4) . . ?
N2 Re1 C3 91.5(3) . . ?
N2 Re1 C3 138.3(4) 4_565 . ?
N1 Re1 C3 115.3(3) . . ?
N1 Re1 C3 137.1(3) 4_565 . ?
C4 Re1 C3 35.9(3) . . ?
C1 Re1 C3 102.7(4) 4_565 4_565 ?
C1 Re1 C3 156.6(4) . 4_565 ?
N2 Re1 C3 138.3(4) . 4_565 ?
N2 Re1 C3 91.5(3) 4_565 4_565 ?
N1 Re1 C3 137.1(3) . 4_565 ?
N1 Re1 C3 115.3(3) 4_565 4_565 ?
C4 Re1 C3 35.9(3) . 4_565 ?
C3 Re1 C3 60.6(5) . 4_565 ?
C1 Re1 C2 151.3(4) 4_565 . ?
C1 Re1 C2 117.8(4) . . ?
N2 Re1 C2 116.1(3) . . ?
N2 Re1 C2 149.8(3) 4_565 . ?
N1 Re1 C2 91.7(3) . . ?
N1 Re1 C2 102.0(3) 4_565 . ?
C4 Re1 C2 59.1(3) . . ?
C3 Re1 C2 36.4(3) . . ?
C3 Re1 C2 59.6(3) 4_565 . ?
C1 Re1 C2 117.8(4) 4_565 4_565 ?
C1 Re1 C2 151.3(4) . 4_565 ?
N2 Re1 C2 149.8(3) . 4_565 ?
N2 Re1 C2 116.1(3) 4_565 4_565 ?
N1 Re1 C2 102.0(3) . 4_565 ?
N1 Re1 C2 91.7(3) 4_565 4_565 ?
C4 Re1 C2 59.1(3) . 4_565 ?
C3 Re1 C2 59.6(3) . 4_565 ?
C3 Re1 C2 36.4(3) 4_565 4_565 ?
C2 Re1 C2 34.5(4) . 4_565 ?
N2 C16 C15 124(3) . . ?
N2 C16 C17 122(3) . . ?
C15 C16 C17 114(3) . . ?
C16 N2 C29 116.7(18) . . ?
C16 N2 Re1 125.8(18) . . ?
C29 N2 Re1 116.7(5) . . ?
C14 N1 N1 108.5(5) . 4_565 ?
C14 N1 C41 116.2(8) . . ?
N1 N1 C41 80.1(5) 4_565 . ?
C14 N1 C41 120.3(7) . 4_565 ?
N1 N1 C41 53.7(4) 4_565 4_565 ?
C41 N1 C41 26.4(7) . 4_565 ?
C14 N1 C27 63.0(6) . 4_565 ?
N1 N1 C27 131.7(4) 4_565 4_565 ?
C41 N1 C27 65.8(6) . 4_565 ?
C41 N1 C27 88.0(5) 4_565 4_565 ?
C14 N1 Re1 125.4(6) . . ?
N1 N1 Re1 72.5(2) 4_565 . ?
C41 N1 Re1 117.6(6) . . ?
C41 N1 Re1 104.1(5) 4_565 . ?
C27 N1 Re1 153.6(5) 4_565 . ?
C6 C5 N3 115.9(14) . . ?
C6 C5 C11 122.6(9) . . ?
N3 C5 C11 121.5(15) . . ?
C34 C30 C29 117.7(9) . . ?
C34 C30 C32 121.9(9) . . ?
C29 C30 C32 120.4(8) . . ?
C37 C29 C30 121.4(8) . . ?
C37 C29 N2 120.2(8) . . ?
C30 C29 N2 118.4(8) . . ?
C16 C15 C14 125.8(17) . . ?
C16 C15 H15A 105.9 . . ?
C14 C15 H15A 105.9 . . ?
C16 C15 H15B 105.9 . . ?
C14 C15 H15B 105.9 . . ?
H15A C15 H15B 106.2 . . ?
N1 C14 C15 123.6(8) . . ?
N1 C14 C13 121.7(9) . . ?
C15 C14 C13 114.7(8) . . ?
N1 C14 C27 75.3(6) . 4_565 ?
C15 C14 C27 133.1(8) . 4_565 ?
C13 C14 C27 64.0(6) . 4_565 ?
C40 C39 C38 116.8(9) . . ?
C40 C39 C37 110.7(9) . . ?
C38 C39 C37 95.1(5) . . ?
C40 C39 H39 111.1 . . ?
C38 C39 H39 111.1 . . ?
C37 C39 H39 111.1 . . ?
C40 C37 C36 77.6(11) 4_565 . ?
C40 C37 C29 161.4(13) 4_565 . ?
C36 C37 C29 117.0(10) . . ?
C40 C37 C39 43.1(10) 4_565 . ?
C36 C37 C39 120.1(9) . . ?
C29 C37 C39 122.7(8) . . ?
C33 C32 C30 112.3(8) . . ?
C33 C32 C31 111.0(9) . . ?
C30 C32 C31 111.5(8) . . ?
C33 C32 H32 107.3 . . ?
C30 C32 H32 107.3 . . ?
C31 C32 H32 107.3 . . ?
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 . . ?
C22 C23 C24 121.7(8) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C30 C34 C35 121.6(11) . . ?
C30 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C2 C2 C3 109.3(5) 4_565 . ?
C2 C2 Re1 72.7(2) 4_565 . ?
C3 C2 Re1 71.5(4) . . ?
C2 C2 H2 125.3 4_565 . ?
C3 C2 H2 125.3 . . ?
Re1 C2 H2 122.1 . . ?
C25 C18 C41 35.7(6) 4_565 . ?
C25 C18 C22 103.8(10) 4_565 . ?
C41 C18 C22 118.5(9) . . ?
C25 C18 C24 66.7(9) 4_565 4_565 ?
C41 C18 C24 93.3(9) . 4_565 ?
C22 C18 C24 40.0(7) . 4_565 ?
C25 C18 C20 123.4(10) 4_565 . ?
C41 C18 C20 121.7(9) . . ?
C22 C18 C20 119.8(9) . . ?
C24 C18 C20 131.6(8) 4_565 . ?
C25 C18 C27 48.2(7) 4_565 4_565 ?
C41 C18 C27 64.3(7) . 4_565 ?
C22 C18 C27 132.7(8) . 4_565 ?
C24 C18 C27 94.8(8) 4_565 4_565 ?
C20 C18 C27 75.3(7) . 4_565 ?
C25 C18 C41 42.6(7) 4_565 4_565 ?
C41 C18 C41 16.3(5) . 4_565 ?
C22 C18 C41 104.4(8) . 4_565 ?
C24 C18 C41 86.4(8) 4_565 4_565 ?
C20 C18 C41 135.4(8) . 4_565 ?
C27 C18 C41 79.6(5) 4_565 4_565 ?
C36 C35 C34 119.9(10) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 122.3(9) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C25 C41 C41 124.3(10) 4_565 4_565 ?
C25 C41 C18 54.7(11) 4_565 . ?
C41 C41 C18 135.9(6) 4_565 . ?
C25 C41 C25 96.9(13) 4_565 . ?
C41 C41 C25 27.4(5) 4_565 . ?
C18 C41 C25 122.8(9) . . ?
C25 C41 N1 119.2(13) 4_565 . ?
C41 C41 N1 99.9(5) 4_565 . ?
C18 C41 N1 118.6(8) . . ?
C25 C41 N1 118.6(8) . . ?
C25 C41 N1 144.2(12) 4_565 4_565 ?
C41 C41 N1 53.7(4) 4_565 4_565 ?
C18 C41 N1 156.7(9) . 4_565 ?
C25 C41 N1 75.0(6) . 4_565 ?
N1 C41 N1 46.2(6) . 4_565 ?
C25 C41 C27 51.5(10) 4_565 4_565 ?
C41 C41 C27 144.4(4) 4_565 4_565 ?
C18 C41 C27 74.8(7) . 4_565 ?
C25 C41 C27 129.1(8) . 4_565 ?
N1 C41 C27 68.0(5) . 4_565 ?
N1 C41 C27 106.8(6) 4_565 4_565 ?
C25 C41 C24 32.1(9) 4_565 4_565 ?
C41 C41 C24 108.1(4) 4_565 4_565 ?
C18 C41 C24 44.0(6) . 4_565 ?
C25 C41 C24 84.3(6) . 4_565 ?
N1 C41 C24 149.2(9) . 4_565 ?
N1 C41 C24 158.5(7) 4_565 4_565 ?
C27 C41 C24 81.7(7) 4_565 4_565 ?
C25 C41 C18 112.5(11) 4_565 4_565 ?
C41 C41 C18 27.8(4) 4_565 4_565 ?
C18 C41 C18 108.1(9) . 4_565 ?
C25 C41 C18 31.8(5) . 4_565 ?
N1 C41 C18 123.8(8) . 4_565 ?
N1 C41 C18 78.9(6) 4_565 4_565 ?
C27 C41 C18 159.2(8) 4_565 4_565 ?
C24 C41 C18 86.6(5) 4_565 4_565 ?
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 . . ?
C21 C20 C18 110.5(9) . . ?
C21 C20 C19 109.1(10) . . ?
C18 C20 C19 113.6(10) . . ?
C21 C20 H20 107.8 . . ?
C18 C20 H20 107.8 . . ?
C19 C20 H20 107.8 . . ?
C23 C22 C18 121.1(10) . . ?
C23 C22 H22 119.5 . . ?
C18 C22 H22 119.5 . . ?
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 . . ?
C8 C6 C5 118.0(10) . . ?
C8 C6 C7 122.7(10) . . ?
C5 C6 C7 119.3(9) . . ?
C10 C8 C6 120.5(11) . . ?
C10 C8 C8 75.1(9) . 3_765 ?
C6 C8 C8 161.9(13) . 3_765 ?
C10 C8 H8 119.8 . . ?
C6 C8 H8 119.8 . . ?
C8 C8 H8 45.7 3_765 . ?
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 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 C2 105.1(7) . . ?
C4 C3 Re1 71.0(5) . . ?
C2 C3 Re1 72.1(4) . . ?
C4 C3 H3 127.4 . . ?
C2 C3 H3 127.4 . . ?
Re1 C3 H3 121.3 . . ?
C3 C4 C3 111.1(10) . 4_565 ?
C3 C4 Re1 73.1(5) . . ?
C3 C4 Re1 73.1(5) 4_565 . ?
C3 C4 H4 124.4 . . ?
C3 C4 H4 124.4 4_565 . ?
Re1 C4 H4 120.9 . . ?
N3 C1 Re1 179.1(18) . . ?
C9 C11 C5 117.2(10) . . ?
C9 C11 C12 121.8(11) . . ?
C5 C11 C12 121.0(11) . . ?
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 . . ?
C8 C10 C9 120.7(10) . . ?
C8 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 N3 C5 162(3) . . ?
C41 C25 C18 89.5(13) 4_565 4_565 ?
C41 C25 C24 130.3(14) 4_565 . ?
C18 C25 C24 66.5(9) 4_565 . ?
C41 C25 C41 28.3(9) 4_565 . ?
C18 C25 C41 105.6(9) 4_565 . ?
C24 C25 C41 115.6(10) . . ?
C41 C25 C27 104.2(12) 4_565 . ?
C18 C25 C27 98.6(9) 4_565 . ?
C24 C25 C27 121.4(10) . . ?
C41 C25 C27 123.0(8) . . ?
C41 C25 C25 55.7(10) 4_565 4_565 ?
C18 C25 C25 118.5(7) 4_565 4_565 ?
C24 C25 C25 97.2(6) . 4_565 ?
C41 C25 C25 27.4(5) . 4_565 ?
C27 C25 C25 135.3(5) . 4_565 ?
C41 C25 C22 109.6(12) 4_565 4_565 ?
C18 C25 C22 43.1(7) 4_565 4_565 ?
C24 C25 C22 26.3(6) . 4_565 ?
C41 C25 C22 105.6(8) . 4_565 ?
C27 C25 C22 126.4(8) . 4_565 ?
C25 C25 C22 98.3(4) 4_565 4_565 ?
C10 C9 C11 121.0(10) . . ?
C10 C9 H9 119.5 . . ?
C11 C9 H9 119.5 . . ?
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 . . ?
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 . . ?
C25 C27 C26 111.7(9) . . ?
C25 C27 C28 111.4(9) . . ?
C26 C27 C28 109.7(9) . . ?
C25 C27 H27 108.0 . . ?
C26 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
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 . . ?
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 . . ?
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 . . ?

_refine_diff_density_max         1.406
_refine_diff_density_min         -5.218
_refine_diff_density_rms         0.409


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