# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_nm137
_database_code_depnum_ccdc_archive 'CCDC 857156'
_audit_update_record             
;
2011-12-06 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H40 Cl2 N4 O7 Re2'
_chemical_formula_weight         1456.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   15.6700(2)
_cell_length_b                   16.5072(3)
_cell_length_c                   21.2401(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.244(2)
_cell_angle_gamma                90.00
_cell_volume                     5461.54(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    10557
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.50510
_exptl_absorpt_correction_T_max  0.76777
_exptl_absorpt_process_details   'Alcock(1970) crystallographic computing,p271'

_exptl_special_details           
;
The alerts level A and B are due the presence of one methanol molecule near
a symmetry element.
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43976
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.00
_reflns_number_total             11893
_reflns_number_gt                7331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11893
_refine_ls_number_parameters     729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.868
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.323803(14) 0.154312(15) 0.935776(11) 0.01991(7) Uani 1 1 d . . .
Cl1 Cl 0.38454(9) 0.28247(9) 0.98131(7) 0.0258(3) Uani 1 1 d . . .
O1 O 0.3085(2) 0.2500(2) 0.8108(2) 0.0268(10) Uani 1 1 d . . .
O2 O 0.1385(3) 0.2007(3) 0.9513(2) 0.0371(12) Uani 1 1 d . . .
O3 O 0.2638(3) -0.0047(3) 0.8724(2) 0.0464(13) Uani 1 1 d . . .
N1 N 0.3486(3) 0.1100(3) 1.0309(2) 0.0224(12) Uani 1 1 d . . .
N2 N 0.4598(3) 0.1172(3) 0.9465(2) 0.0184(11) Uani 1 1 d . . .
C1 C 0.3132(3) 0.2100(4) 0.8565(3) 0.0214(14) Uani 1 1 d . . .
C2 C 0.2091(4) 0.1836(4) 0.9442(3) 0.0289(16) Uani 1 1 d . . .
C3 C 0.2843(4) 0.0559(4) 0.8975(3) 0.0316(16) Uani 1 1 d . . .
C4 C 0.2886(4) 0.0991(4) 1.0706(3) 0.0281(15) Uani 1 1 d . . .
H4 H 0.2298 0.1036 1.0545 0.034 Uiso 1 1 calc R . .
C5 C 0.3089(4) 0.0815(4) 1.1341(3) 0.0296(16) Uani 1 1 d . . .
H5 H 0.2644 0.0735 1.1605 0.036 Uiso 1 1 calc R . .
C6 C 0.3931(4) 0.0754(3) 1.1589(3) 0.0285(16) Uani 1 1 d . . .
H6 H 0.4084 0.0648 1.2026 0.034 Uiso 1 1 calc R . .
C7 C 0.4553(4) 0.0854(4) 1.1174(3) 0.0272(15) Uani 1 1 d . . .
H7 H 0.5144 0.0811 1.1328 0.033 Uiso 1 1 calc R . .
C8 C 0.4320(3) 0.1017(3) 1.0540(3) 0.0200(13) Uani 1 1 d . . .
C9 C 0.4937(3) 0.1080(3) 1.0066(3) 0.0191(13) Uani 1 1 d . . .
C10 C 0.5828(3) 0.1002(3) 1.0222(3) 0.0200(13) Uani 1 1 d . . .
H10 H 0.6051 0.0882 1.0645 0.024 Uiso 1 1 calc R . .
C11 C 0.6372(3) 0.1097(3) 0.9770(3) 0.0204(13) Uani 1 1 d . . .
H11 H 0.6975 0.1071 0.9883 0.024 Uiso 1 1 calc R . .
C12 C 0.6046(3) 0.1234(3) 0.9139(3) 0.0191(13) Uani 1 1 d . . .
C13 C 0.6582(3) 0.1347(3) 0.8629(3) 0.0183(13) Uani 1 1 d . . .
C14 C 0.7471(3) 0.1577(4) 0.8721(3) 0.0206(13) Uani 1 1 d . . .
C15 C 0.7891(3) 0.2008(4) 0.9260(3) 0.0221(14) Uani 1 1 d . . .
C16 C 0.7462(3) 0.2561(3) 0.9659(3) 0.0198(13) Uani 1 1 d . . .
C17 C 0.6632(3) 0.2884(3) 0.9495(3) 0.0209(14) Uani 1 1 d . . .
H17 H 0.6316 0.2714 0.9111 0.025 Uiso 1 1 calc R . .
C18 C 0.6265(4) 0.3433(4) 0.9867(3) 0.0255(14) Uani 1 1 d . . .
H18 H 0.5704 0.3633 0.9742 0.031 Uiso 1 1 calc R . .
C19 C 0.6724(4) 0.3701(4) 1.0438(3) 0.0294(16) Uani 1 1 d . . .
H19 H 0.6463 0.4062 1.0707 0.035 Uiso 1 1 calc R . .
C20 C 0.7536(4) 0.3442(4) 1.0601(3) 0.0269(15) Uani 1 1 d . . .
H20 H 0.7853 0.3646 1.0974 0.032 Uiso 1 1 calc R . .
C21 C 0.7922(3) 0.2868(3) 1.0222(3) 0.0217(14) Uani 1 1 d . . .
C22 C 0.8808(4) 0.2665(3) 1.0377(3) 0.0250(15) Uani 1 1 d . . .
H22 H 0.9098 0.2819 1.0775 0.030 Uiso 1 1 calc R . .
C23 C 0.9228(3) 0.2260(3) 0.9962(3) 0.0247(15) Uani 1 1 d . . .
H23 H 0.9826 0.2166 1.0055 0.030 Uiso 1 1 calc R . .
C24 C 0.8797(4) 0.1962(3) 0.9378(3) 0.0234(14) Uani 1 1 d . . .
C25 C 0.9277(4) 0.1645(4) 0.8905(3) 0.0300(16) Uani 1 1 d . . .
H25 H 0.9883 0.1602 0.8990 0.036 Uiso 1 1 calc R . .
C26 C 0.8898(4) 0.1405(4) 0.8341(3) 0.0275(15) Uani 1 1 d . . .
H26 H 0.9236 0.1272 0.8011 0.033 Uiso 1 1 calc R . .
C27 C 0.7986(4) 0.1349(3) 0.8238(3) 0.0244(15) Uani 1 1 d . . .
C28 C 0.7603(4) 0.1080(4) 0.7648(3) 0.0270(15) Uani 1 1 d . . .
H28 H 0.7958 0.0936 0.7331 0.032 Uiso 1 1 calc R . .
C29 C 0.6737(4) 0.1020(4) 0.7519(3) 0.0277(15) Uani 1 1 d . . .
H29 H 0.6488 0.0894 0.7102 0.033 Uiso 1 1 calc R . .
C30 C 0.6211(4) 0.1147(3) 0.8011(3) 0.0216(14) Uani 1 1 d . . .
C31 C 0.5305(3) 0.1039(3) 0.7891(3) 0.0213(13) Uani 1 1 d . . .
H31 H 0.5062 0.0919 0.7472 0.026 Uiso 1 1 calc R . .
C32 C 0.4781(3) 0.1103(3) 0.8352(3) 0.0212(14) Uani 1 1 d . . .
H32 H 0.4176 0.1090 0.8249 0.025 Uiso 1 1 calc R . .
C33 C 0.5135(3) 0.1187(3) 0.8992(3) 0.0189(13) Uani 1 1 d . . .
Re41 Re 0.092712(15) 0.401359(17) 0.817940(13) 0.02756(8) Uani 1 1 d . . .
Cl41 Cl 0.06242(9) 0.54670(10) 0.83706(8) 0.0318(4) Uani 1 1 d . . .
O41 O 0.1111(3) 0.2191(3) 0.7997(2) 0.0433(13) Uani 1 1 d . . .
O42 O 0.0840(3) 0.4226(4) 0.6751(3) 0.0698(18) Uani 1 1 d . . .
O43 O 0.2844(3) 0.4332(3) 0.8154(3) 0.0558(16) Uani 1 1 d . . .
N41 N 0.1010(3) 0.3947(3) 0.9191(2) 0.0254(12) Uani 1 1 d . . .
N42 N -0.0411(3) 0.3858(3) 0.8397(2) 0.0204(11) Uani 1 1 d . . .
C41 C 0.1053(4) 0.2893(5) 0.8072(3) 0.0331(17) Uani 1 1 d . . .
C42 C 0.0828(4) 0.4148(5) 0.7285(4) 0.046(2) Uani 1 1 d . . .
C43 C 0.2126(4) 0.4203(4) 0.8160(3) 0.0371(18) Uani 1 1 d . . .
C44 C 0.1753(4) 0.3889(4) 0.9587(4) 0.0373(18) Uani 1 1 d . . .
H44 H 0.2277 0.3833 0.9405 0.045 Uiso 1 1 calc R . .
C45 C 0.1782(4) 0.3907(4) 1.0224(3) 0.0368(17) Uani 1 1 d . . .
H45 H 0.2315 0.3862 1.0482 0.044 Uiso 1 1 calc R . .
C46 C 0.1024(4) 0.3993(4) 1.0496(3) 0.0318(16) Uani 1 1 d . . .
H46 H 0.1028 0.4012 1.0943 0.038 Uiso 1 1 calc R . .
C47 C 0.0272(4) 0.4048(3) 1.0110(3) 0.0229(14) Uani 1 1 d . . .
H47 H -0.0254 0.4100 1.0290 0.028 Uiso 1 1 calc R . .
C48 C 0.0268(3) 0.4030(3) 0.9457(3) 0.0195(13) Uani 1 1 d . . .
C49 C -0.0513(3) 0.4021(3) 0.9004(3) 0.0190(13) Uani 1 1 d . . .
C50 C -0.1329(3) 0.4133(3) 0.9199(3) 0.0169(13) Uani 1 1 d . . .
H50 H -0.1387 0.4244 0.9631 0.020 Uiso 1 1 calc R . .
C51 C -0.2044(3) 0.4084(3) 0.8770(3) 0.0183(13) Uani 1 1 d . . .
H51 H -0.2592 0.4208 0.8899 0.022 Uiso 1 1 calc R . .
C52 C -0.1976(3) 0.3855(3) 0.8147(3) 0.0161(13) Uani 1 1 d . . .
C53 C -0.2712(3) 0.3672(3) 0.7702(3) 0.0160(13) Uani 1 1 d . . .
C54 C -0.3593(3) 0.3827(3) 0.7819(3) 0.0177(13) Uani 1 1 d . . .
C55 C -0.3890(3) 0.4493(3) 0.8185(3) 0.0191(14) Uani 1 1 d . . .
C56 C -0.3483(3) 0.5281(4) 0.8234(3) 0.0205(14) Uani 1 1 d . . .
C57 C -0.2818(3) 0.5512(4) 0.7884(3) 0.0220(14) Uani 1 1 d . . .
H57 H -0.2594 0.5126 0.7614 0.026 Uiso 1 1 calc R . .
C58 C -0.2481(4) 0.6274(4) 0.7920(3) 0.0279(16) Uani 1 1 d . . .
H58 H -0.2019 0.6408 0.7684 0.033 Uiso 1 1 calc R . .
C59 C -0.2817(4) 0.6865(4) 0.8305(3) 0.0298(16) Uani 1 1 d . . .
H59 H -0.2572 0.7392 0.8338 0.036 Uiso 1 1 calc R . .
C60 C -0.3492(4) 0.6677(4) 0.8626(3) 0.0267(15) Uani 1 1 d . . .
H60 H -0.3732 0.7082 0.8870 0.032 Uiso 1 1 calc R . .
C61 C -0.3843(3) 0.5888(4) 0.8604(3) 0.0202(13) Uani 1 1 d . . .
C62 C -0.4560(3) 0.5699(4) 0.8938(3) 0.0252(15) Uani 1 1 d . . .
H62 H -0.4754 0.6085 0.9222 0.030 Uiso 1 1 calc R . .
C63 C -0.4959(3) 0.4993(4) 0.8858(3) 0.0255(15) Uani 1 1 d . . .
H63 H -0.5445 0.4888 0.9077 0.031 Uiso 1 1 calc R . .
C64 C -0.4674(3) 0.4383(4) 0.8448(3) 0.0221(14) Uani 1 1 d . . .
C65 C -0.5195(3) 0.3701(4) 0.8283(3) 0.0233(15) Uani 1 1 d . . .
H65 H -0.5672 0.3588 0.8509 0.028 Uiso 1 1 calc R . .
C66 C -0.5018(3) 0.3208(4) 0.7806(3) 0.0262(15) Uani 1 1 d . . .
H66 H -0.5427 0.2817 0.7640 0.031 Uiso 1 1 calc R . .
C67 C -0.4209(3) 0.3278(3) 0.7549(3) 0.0211(14) Uani 1 1 d . . .
C68 C -0.4046(4) 0.2808(4) 0.7016(3) 0.0271(15) Uani 1 1 d . . .
H68 H -0.4485 0.2472 0.6814 0.033 Uiso 1 1 calc R . .
C69 C -0.3264(4) 0.2835(4) 0.6793(3) 0.0284(15) Uani 1 1 d . . .
H69 H -0.3183 0.2595 0.6397 0.034 Uiso 1 1 calc R . .
C70 C -0.2569(4) 0.3226(3) 0.7161(3) 0.0229(14) Uani 1 1 d . . .
C71 C -0.1718(4) 0.3124(4) 0.7000(3) 0.0315(16) Uani 1 1 d . . .
H71 H -0.1632 0.2868 0.6611 0.038 Uiso 1 1 calc R . .
C72 C -0.1036(4) 0.3380(4) 0.7381(3) 0.0293(16) Uani 1 1 d . . .
H72 H -0.0479 0.3333 0.7248 0.035 Uiso 1 1 calc R . .
C73 C -0.1133(3) 0.3719(3) 0.7981(3) 0.0209(14) Uani 1 1 d . . .
O101 O 0.0973(5) -0.0100(5) 0.9695(4) 0.120(3) Uiso 1 1 d . . .
H101 H 0.1191 0.0365 0.9725 0.156 Uiso 1 1 calc R . .
C101 C 0.0205(13) -0.0056(13) 0.9759(9) 0.212(9) Uiso 1 1 d . . .
H10A H -0.0293 0.0237 0.9416 0.318 Uiso 1 1 d . . .
H10B H -0.0205 -0.0680 0.9679 0.318 Uiso 1 1 d . . .
H10C H -0.0014 0.0071 1.0170 0.318 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 C2 1.889(6) . ?
Re1 C3 1.890(7) . ?
Re1 C1 1.909(7) . ?
Re1 N1 2.143(5) . ?
Re1 N2 2.206(4) . ?
Re1 Cl1 2.4732(15) . ?
O1 C1 1.171(7) . ?
O2 C2 1.167(6) . ?
O3 C3 1.164(7) . ?
N1 C4 1.343(6) . ?
N1 C8 1.351(7) . ?
N2 C9 1.336(7) . ?
N2 C33 1.377(6) . ?
C4 C5 1.381(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.474(7) . ?
C9 C10 1.406(7) . ?
C10 C11 1.361(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(8) . ?
C11 H11 0.9500 . ?
C12 C33 1.430(7) . ?
C12 C13 1.453(7) . ?
C13 C30 1.416(8) . ?
C13 C14 1.437(7) . ?
C14 C27 1.423(7) . ?
C14 C15 1.445(8) . ?
C15 C24 1.417(7) . ?
C15 C16 1.458(8) . ?
C16 C17 1.414(7) . ?
C16 C21 1.420(8) . ?
C17 C18 1.370(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.351(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.432(7) . ?
C22 C23 1.336(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.431(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(8) . ?
C25 C26 1.337(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(8) . ?
C28 C29 1.357(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(7) . ?
C31 C32 1.349(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.418(8) . ?
C32 H32 0.9500 . ?
Re41 C41 1.877(8) . ?
Re41 C42 1.901(8) . ?
Re41 C43 1.909(7) . ?
Re41 N41 2.142(5) . ?
Re41 N42 2.211(4) . ?
Re41 Cl41 2.4877(16) . ?
O41 C41 1.174(8) . ?
O42 C42 1.145(8) . ?
O43 C43 1.147(7) . ?
N41 C48 1.353(6) . ?
N41 C44 1.362(7) . ?
N42 C49 1.342(7) . ?
N42 C73 1.378(7) . ?
C44 C45 1.350(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.473(7) . ?
C49 C50 1.399(7) . ?
C50 C51 1.367(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(7) . ?
C51 H51 0.9500 . ?
C52 C73 1.422(7) . ?
C52 C53 1.439(7) . ?
C53 C70 1.405(7) . ?
C53 C54 1.452(7) . ?
C54 C67 1.401(8) . ?
C54 C55 1.451(7) . ?
C55 C64 1.415(7) . ?
C55 C56 1.447(8) . ?
C56 C57 1.397(7) . ?
C56 C61 1.427(7) . ?
C57 C58 1.365(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.355(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.412(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.428(7) . ?
C62 C63 1.326(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.435(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.411(8) . ?
C65 C66 1.353(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.437(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.418(8) . ?
C68 C69 1.362(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.424(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.422(7) . ?
C71 C72 1.337(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.415(8) . ?
C72 H72 0.9500 . ?
O101 C101 1.228(18) . ?
O101 H101 0.8400 . ?
C101 C101 1.28(3) 3_557 ?
C101 H10A 1.1195 . ?
C101 H10B 1.2176 . ?
C101 H10C 0.9939 . ?

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 Re1 C3 89.4(3) . . ?
C2 Re1 C1 88.2(2) . . ?
C3 Re1 C1 92.4(3) . . ?
C2 Re1 N1 94.3(2) . . ?
C3 Re1 N1 97.4(2) . . ?
C1 Re1 N1 169.9(2) . . ?
C2 Re1 N2 168.7(2) . . ?
C3 Re1 N2 94.2(2) . . ?
C1 Re1 N2 102.40(19) . . ?
N1 Re1 N2 74.57(17) . . ?
C2 Re1 Cl1 94.25(19) . . ?
C3 Re1 Cl1 175.82(18) . . ?
C1 Re1 Cl1 85.74(17) . . ?
N1 Re1 Cl1 84.29(13) . . ?
N2 Re1 Cl1 82.60(12) . . ?
C4 N1 C8 118.2(5) . . ?
C4 N1 Re1 124.8(4) . . ?
C8 N1 Re1 116.5(4) . . ?
C9 N2 C33 119.2(5) . . ?
C9 N2 Re1 114.1(3) . . ?
C33 N2 Re1 125.4(4) . . ?
O1 C1 Re1 174.3(5) . . ?
O2 C2 Re1 177.9(6) . . ?
O3 C3 Re1 176.5(5) . . ?
N1 C4 C5 122.7(6) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 117.4(6) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C7 121.1(5) . . ?
N1 C8 C9 115.1(5) . . ?
C7 C8 C9 123.7(5) . . ?
N2 C9 C10 121.1(5) . . ?
N2 C9 C8 116.1(5) . . ?
C10 C9 C8 122.7(5) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C33 116.9(5) . . ?
C11 C12 C13 123.7(5) . . ?
C33 C12 C13 119.2(5) . . ?
C30 C13 C14 118.8(5) . . ?
C30 C13 C12 116.7(5) . . ?
C14 C13 C12 124.3(5) . . ?
C27 C14 C13 116.7(5) . . ?
C27 C14 C15 117.2(5) . . ?
C13 C14 C15 126.0(5) . . ?
C24 C15 C14 118.3(5) . . ?
C24 C15 C16 116.5(5) . . ?
C14 C15 C16 124.8(5) . . ?
C17 C16 C21 116.2(5) . . ?
C17 C16 C15 124.2(5) . . ?
C21 C16 C15 119.3(5) . . ?
C18 C17 C16 122.7(6) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 C22 119.2(6) . . ?
C16 C21 C22 120.1(5) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C15 C24 C25 119.5(6) . . ?
C15 C24 C23 120.2(5) . . ?
C25 C24 C23 120.3(5) . . ?
C26 C25 C24 121.7(6) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C14 120.4(5) . . ?
C28 C27 C26 118.9(5) . . ?
C14 C27 C26 120.6(6) . . ?
C29 C28 C27 121.8(5) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C13 120.3(5) . . ?
C29 C30 C31 120.0(5) . . ?
C13 C30 C31 119.7(5) . . ?
C32 C31 C30 122.3(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C33 C32 119.4(5) . . ?
N2 C33 C12 121.1(5) . . ?
C32 C33 C12 119.4(5) . . ?
C41 Re41 C42 89.6(3) . . ?
C41 Re41 C43 92.4(3) . . ?
C42 Re41 C43 86.2(3) . . ?
C41 Re41 N41 94.3(2) . . ?
C42 Re41 N41 176.0(3) . . ?
C43 Re41 N41 94.4(2) . . ?
C41 Re41 N42 91.5(2) . . ?
C42 Re41 N42 104.2(2) . . ?
C43 Re41 N42 168.9(2) . . ?
N41 Re41 N42 74.90(17) . . ?
C41 Re41 Cl41 174.17(17) . . ?
C42 Re41 Cl41 93.1(2) . . ?
C43 Re41 Cl41 92.9(2) . . ?
N41 Re41 Cl41 82.96(13) . . ?
N42 Re41 Cl41 82.86(13) . . ?
C48 N41 C44 117.7(5) . . ?
C48 N41 Re41 116.8(4) . . ?
C44 N41 Re41 125.2(4) . . ?
C49 N42 C73 118.3(4) . . ?
C49 N42 Re41 113.1(4) . . ?
C73 N42 Re41 128.1(4) . . ?
O41 C41 Re41 178.2(6) . . ?
O42 C42 Re41 174.4(6) . . ?
O43 C43 Re41 178.6(6) . . ?
C45 C44 N41 123.4(6) . . ?
C45 C44 H44 118.3 . . ?
N41 C44 H44 118.3 . . ?
C44 C45 C46 118.9(6) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 118.7(6) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
N41 C48 C47 120.5(5) . . ?
N41 C48 C49 114.7(5) . . ?
C47 C48 C49 124.6(5) . . ?
N42 C49 C50 121.3(5) . . ?
N42 C49 C48 116.8(5) . . ?
C50 C49 C48 121.8(5) . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C73 116.6(5) . . ?
C51 C52 C53 122.8(5) . . ?
C73 C52 C53 120.3(5) . . ?
C70 C53 C52 117.3(5) . . ?
C70 C53 C54 118.1(5) . . ?
C52 C53 C54 124.0(5) . . ?
C67 C54 C55 117.5(5) . . ?
C67 C54 C53 116.2(5) . . ?
C55 C54 C53 126.3(5) . . ?
C64 C55 C56 118.8(5) . . ?
C64 C55 C54 117.2(5) . . ?
C56 C55 C54 123.7(5) . . ?
C57 C56 C61 117.6(5) . . ?
C57 C56 C55 123.7(5) . . ?
C61 C56 C55 118.3(5) . . ?
C58 C57 C56 122.0(6) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C58 C59 120.2(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 119.6(6) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C61 121.2(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C56 119.3(5) . . ?
C60 C61 C62 120.6(5) . . ?
C56 C61 C62 120.0(5) . . ?
C63 C62 C61 120.9(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 121.5(5) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C55 120.5(5) . . ?
C65 C64 C63 120.0(5) . . ?
C55 C64 C63 119.4(5) . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C54 C67 C68 120.3(5) . . ?
C54 C67 C66 119.5(5) . . ?
C68 C67 C66 120.1(6) . . ?
C69 C68 C67 120.5(6) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.1(6) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C53 C70 C71 119.8(5) . . ?
C53 C70 C69 120.5(5) . . ?
C71 C70 C69 119.7(5) . . ?
C72 C71 C70 121.7(6) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C73 120.9(5) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
N42 C73 C72 118.9(5) . . ?
N42 C73 C52 122.4(5) . . ?
C72 C73 C52 118.6(5) . . ?
C101 O101 H101 109.4 . . ?
C101 C101 O101 133(3) 3_557 . ?
C101 C101 H10A 94.8 3_557 . ?
O101 C101 H10A 125.1 . . ?
C101 C101 H10B 85.9 3_557 . ?
O101 C101 H10B 116.3 . . ?
H10A C101 H10B 87.3 . . ?
C101 C101 H10C 10.4 3_557 . ?
O101 C101 H10C 123.1 . . ?
H10A C101 H10C 101.4 . . ?
H10B C101 H10C 94.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Re1 N1 C4 9.7(5) . . . . ?
C3 Re1 N1 C4 -80.2(5) . . . . ?
C1 Re1 N1 C4 113.7(11) . . . . ?
N2 Re1 N1 C4 -172.5(5) . . . . ?
Cl1 Re1 N1 C4 103.6(5) . . . . ?
C2 Re1 N1 C8 -162.4(4) . . . . ?
C3 Re1 N1 C8 107.7(4) . . . . ?
C1 Re1 N1 C8 -58.4(12) . . . . ?
N2 Re1 N1 C8 15.4(4) . . . . ?
Cl1 Re1 N1 C8 -68.5(4) . . . . ?
C2 Re1 N2 C9 -5.2(13) . . . . ?
C3 Re1 N2 C9 -113.4(4) . . . . ?
C1 Re1 N2 C9 153.2(4) . . . . ?
N1 Re1 N2 C9 -16.8(4) . . . . ?
Cl1 Re1 N2 C9 69.3(4) . . . . ?
C2 Re1 N2 C33 -171.9(10) . . . . ?
C3 Re1 N2 C33 80.0(5) . . . . ?
C1 Re1 N2 C33 -13.4(5) . . . . ?
N1 Re1 N2 C33 176.5(4) . . . . ?
Cl1 Re1 N2 C33 -97.4(4) . . . . ?
C2 Re1 C1 O1 85(5) . . . . ?
C3 Re1 C1 O1 174(5) . . . . ?
N1 Re1 C1 O1 -20(5) . . . . ?
N2 Re1 C1 O1 -91(5) . . . . ?
Cl1 Re1 C1 O1 -10(5) . . . . ?
C3 Re1 C2 O2 94(16) . . . . ?
C1 Re1 C2 O2 -173(100) . . . . ?
N1 Re1 C2 O2 -3(16) . . . . ?
N2 Re1 C2 O2 -14(17) . . . . ?
Cl1 Re1 C2 O2 -88(16) . . . . ?
C2 Re1 C3 O3 153(10) . . . . ?
C1 Re1 C3 O3 64(10) . . . . ?
N1 Re1 C3 O3 -113(10) . . . . ?
N2 Re1 C3 O3 -38(10) . . . . ?
Cl1 Re1 C3 O3 1(13) . . . . ?
C8 N1 C4 C5 1.4(9) . . . . ?
Re1 N1 C4 C5 -170.6(5) . . . . ?
N1 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 C7 -1.7(9) . . . . ?
C5 C6 C7 C8 0.7(9) . . . . ?
C4 N1 C8 C7 -2.5(8) . . . . ?
Re1 N1 C8 C7 170.2(4) . . . . ?
C4 N1 C8 C9 175.2(5) . . . . ?
Re1 N1 C8 C9 -12.1(6) . . . . ?
C6 C7 C8 N1 1.4(9) . . . . ?
C6 C7 C8 C9 -176.1(5) . . . . ?
C33 N2 C9 C10 0.1(8) . . . . ?
Re1 N2 C9 C10 -167.4(4) . . . . ?
C33 N2 C9 C8 -176.3(5) . . . . ?
Re1 N2 C9 C8 16.2(6) . . . . ?
N1 C8 C9 N2 -3.2(7) . . . . ?
C7 C8 C9 N2 174.5(5) . . . . ?
N1 C8 C9 C10 -179.5(5) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
N2 C9 C10 C11 6.4(8) . . . . ?
C8 C9 C10 C11 -177.4(5) . . . . ?
C9 C10 C11 C12 -3.2(8) . . . . ?
C10 C11 C12 C33 -5.9(8) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
C11 C12 C13 C30 154.6(5) . . . . ?
C33 C12 C13 C30 -19.8(7) . . . . ?
C11 C12 C13 C14 -19.8(8) . . . . ?
C33 C12 C13 C14 165.8(5) . . . . ?
C30 C13 C14 C27 -19.2(8) . . . . ?
C12 C13 C14 C27 155.0(5) . . . . ?
C30 C13 C14 C15 161.6(5) . . . . ?
C12 C13 C14 C15 -24.1(9) . . . . ?
C27 C14 C15 C24 -19.1(8) . . . . ?
C13 C14 C15 C24 160.0(5) . . . . ?
C27 C14 C15 C16 154.1(5) . . . . ?
C13 C14 C15 C16 -26.8(9) . . . . ?
C24 C15 C16 C17 158.8(5) . . . . ?
C14 C15 C16 C17 -14.5(9) . . . . ?
C24 C15 C16 C21 -14.6(8) . . . . ?
C14 C15 C16 C21 172.1(5) . . . . ?
C21 C16 C17 C18 -3.1(8) . . . . ?
C15 C16 C17 C18 -176.7(5) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 C20 2.9(9) . . . . ?
C18 C19 C20 C21 -3.4(9) . . . . ?
C19 C20 C21 C16 0.6(8) . . . . ?
C19 C20 C21 C22 174.2(5) . . . . ?
C17 C16 C21 C20 2.6(8) . . . . ?
C15 C16 C21 C20 176.5(5) . . . . ?
C17 C16 C21 C22 -171.0(5) . . . . ?
C15 C16 C21 C22 2.9(8) . . . . ?
C20 C21 C22 C23 -166.5(5) . . . . ?
C16 C21 C22 C23 7.1(8) . . . . ?
C21 C22 C23 C24 -5.0(9) . . . . ?
C14 C15 C24 C25 12.9(8) . . . . ?
C16 C15 C24 C25 -160.9(5) . . . . ?
C14 C15 C24 C23 -169.3(5) . . . . ?
C16 C15 C24 C23 16.9(8) . . . . ?
C22 C23 C24 C15 -7.5(9) . . . . ?
C22 C23 C24 C25 170.3(6) . . . . ?
C15 C24 C25 C26 1.7(9) . . . . ?
C23 C24 C25 C26 -176.1(6) . . . . ?
C24 C25 C26 C27 -9.5(9) . . . . ?
C13 C14 C27 C28 13.8(8) . . . . ?
C15 C14 C27 C28 -167.0(6) . . . . ?
C13 C14 C27 C26 -167.5(5) . . . . ?
C15 C14 C27 C26 11.7(8) . . . . ?
C25 C26 C27 C28 -178.7(6) . . . . ?
C25 C26 C27 C14 2.5(9) . . . . ?
C14 C27 C28 C29 -0.7(9) . . . . ?
C26 C27 C28 C29 -179.5(6) . . . . ?
C27 C28 C29 C30 -7.0(9) . . . . ?
C28 C29 C30 C13 1.0(9) . . . . ?
C28 C29 C30 C31 -176.4(6) . . . . ?
C14 C13 C30 C29 12.3(8) . . . . ?
C12 C13 C30 C29 -162.4(5) . . . . ?
C14 C13 C30 C31 -170.3(5) . . . . ?
C12 C13 C30 C31 15.0(8) . . . . ?
C29 C30 C31 C32 175.7(6) . . . . ?
C13 C30 C31 C32 -1.6(9) . . . . ?
C30 C31 C32 C33 -7.3(9) . . . . ?
C9 N2 C33 C32 166.1(5) . . . . ?
Re1 N2 C33 C32 -27.9(7) . . . . ?
C9 N2 C33 C12 -9.7(8) . . . . ?
Re1 N2 C33 C12 156.3(4) . . . . ?
C31 C32 C33 N2 -173.7(5) . . . . ?
C31 C32 C33 C12 2.2(8) . . . . ?
C11 C12 C33 N2 12.6(8) . . . . ?
C13 C12 C33 N2 -172.7(5) . . . . ?
C11 C12 C33 C32 -163.2(5) . . . . ?
C13 C12 C33 C32 11.6(8) . . . . ?
C41 Re41 N41 C48 -104.5(4) . . . . ?
C42 Re41 N41 C48 64(3) . . . . ?
C43 Re41 N41 C48 162.8(4) . . . . ?
N42 Re41 N41 C48 -14.1(4) . . . . ?
Cl41 Re41 N41 C48 70.3(4) . . . . ?
C41 Re41 N41 C44 80.7(5) . . . . ?
C42 Re41 N41 C44 -111(3) . . . . ?
C43 Re41 N41 C44 -12.1(5) . . . . ?
N42 Re41 N41 C44 171.0(5) . . . . ?
Cl41 Re41 N41 C44 -104.5(5) . . . . ?
C41 Re41 N42 C49 110.9(4) . . . . ?
C42 Re41 N42 C49 -159.1(4) . . . . ?
C43 Re41 N42 C49 0.6(14) . . . . ?
N41 Re41 N42 C49 16.9(4) . . . . ?
Cl41 Re41 N42 C49 -67.7(4) . . . . ?
C41 Re41 N42 C73 -77.7(5) . . . . ?
C42 Re41 N42 C73 12.2(5) . . . . ?
C43 Re41 N42 C73 171.9(11) . . . . ?
N41 Re41 N42 C73 -171.8(5) . . . . ?
Cl41 Re41 N42 C73 103.6(5) . . . . ?
C42 Re41 C41 O41 -61(19) . . . . ?
C43 Re41 C41 O41 -147(19) . . . . ?
N41 Re41 C41 O41 119(19) . . . . ?
N42 Re41 C41 O41 44(19) . . . . ?
Cl41 Re41 C41 O41 57(21) . . . . ?
C41 Re41 C42 O42 -81(7) . . . . ?
C43 Re41 C42 O42 11(7) . . . . ?
N41 Re41 C42 O42 110(7) . . . . ?
N42 Re41 C42 O42 -173(7) . . . . ?
Cl41 Re41 C42 O42 104(7) . . . . ?
C41 Re41 C43 O43 -165(100) . . . . ?
C42 Re41 C43 O43 106(27) . . . . ?
N41 Re41 C43 O43 -70(27) . . . . ?
N42 Re41 C43 O43 -54(28) . . . . ?
Cl41 Re41 C43 O43 13(27) . . . . ?
C48 N41 C44 C45 0.2(9) . . . . ?
Re41 N41 C44 C45 175.0(5) . . . . ?
N41 C44 C45 C46 -0.3(10) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C45 C46 C47 C48 -0.8(9) . . . . ?
C44 N41 C48 C47 -0.4(8) . . . . ?
Re41 N41 C48 C47 -175.7(4) . . . . ?
C44 N41 C48 C49 -175.2(5) . . . . ?
Re41 N41 C48 C49 9.6(6) . . . . ?
C46 C47 C48 N41 0.8(9) . . . . ?
C46 C47 C48 C49 175.0(6) . . . . ?
C73 N42 C49 C50 -6.7(8) . . . . ?
Re41 N42 C49 C50 165.6(4) . . . . ?
C73 N42 C49 C48 169.9(5) . . . . ?
Re41 N42 C49 C48 -17.8(6) . . . . ?
N41 C48 C49 N42 6.0(8) . . . . ?
C47 C48 C49 N42 -168.4(5) . . . . ?
N41 C48 C49 C50 -177.3(5) . . . . ?
C47 C48 C49 C50 8.2(9) . . . . ?
N42 C49 C50 C51 -0.5(8) . . . . ?
C48 C49 C50 C51 -177.0(5) . . . . ?
C49 C50 C51 C52 5.5(8) . . . . ?
C50 C51 C52 C73 -3.0(8) . . . . ?
C50 C51 C52 C53 170.1(5) . . . . ?
C51 C52 C53 C70 -161.6(5) . . . . ?
C73 C52 C53 C70 11.4(8) . . . . ?
C51 C52 C53 C54 10.1(8) . . . . ?
C73 C52 C53 C54 -177.0(5) . . . . ?
C70 C53 C54 C67 24.6(8) . . . . ?
C52 C53 C54 C67 -147.0(5) . . . . ?
C70 C53 C54 C55 -155.2(5) . . . . ?
C52 C53 C54 C55 33.2(8) . . . . ?
C67 C54 C55 C64 23.9(8) . . . . ?
C53 C54 C55 C64 -156.3(5) . . . . ?
C67 C54 C55 C56 -149.1(6) . . . . ?
C53 C54 C55 C56 30.7(9) . . . . ?
C64 C55 C56 C57 -166.0(5) . . . . ?
C54 C55 C56 C57 6.9(9) . . . . ?
C64 C55 C56 C61 6.5(8) . . . . ?
C54 C55 C56 C61 179.4(5) . . . . ?
C61 C56 C57 C58 4.0(9) . . . . ?
C55 C56 C57 C58 176.5(6) . . . . ?
C56 C57 C58 C59 -1.7(9) . . . . ?
C57 C58 C59 C60 -1.7(9) . . . . ?
C58 C59 C60 C61 2.7(9) . . . . ?
C59 C60 C61 C56 -0.3(9) . . . . ?
C59 C60 C61 C62 -179.3(5) . . . . ?
C57 C56 C61 C60 -3.0(8) . . . . ?
C55 C56 C61 C60 -176.0(5) . . . . ?
C57 C56 C61 C62 176.0(5) . . . . ?
C55 C56 C61 C62 3.0(8) . . . . ?
C60 C61 C62 C63 171.6(6) . . . . ?
C56 C61 C62 C63 -7.3(9) . . . . ?
C61 C62 C63 C64 1.8(9) . . . . ?
C56 C55 C64 C65 164.6(5) . . . . ?
C54 C55 C64 C65 -8.7(8) . . . . ?
C56 C55 C64 C63 -12.0(8) . . . . ?
C54 C55 C64 C63 174.7(5) . . . . ?
C62 C63 C64 C65 -168.6(6) . . . . ?
C62 C63 C64 C55 8.1(9) . . . . ?
C55 C64 C65 C66 -9.6(9) . . . . ?
C63 C64 C65 C66 167.0(6) . . . . ?
C64 C65 C66 C67 12.5(9) . . . . ?
C55 C54 C67 C68 156.9(5) . . . . ?
C53 C54 C67 C68 -22.9(8) . . . . ?
C55 C54 C67 C66 -21.6(8) . . . . ?
C53 C54 C67 C66 158.6(5) . . . . ?
C65 C66 C67 C54 3.5(8) . . . . ?
C65 C66 C67 C68 -175.1(5) . . . . ?
C54 C67 C68 C69 5.4(9) . . . . ?
C66 C67 C68 C69 -176.1(5) . . . . ?
C67 C68 C69 C70 10.8(9) . . . . ?
C52 C53 C70 C71 -13.4(8) . . . . ?
C54 C53 C70 C71 174.4(5) . . . . ?
C52 C53 C70 C69 162.8(5) . . . . ?
C54 C53 C70 C69 -9.4(8) . . . . ?
C68 C69 C70 C53 -8.5(9) . . . . ?
C68 C69 C70 C71 167.7(6) . . . . ?
C53 C70 C71 C72 6.1(9) . . . . ?
C69 C70 C71 C72 -170.1(6) . . . . ?
C70 C71 C72 C73 3.9(10) . . . . ?
C49 N42 C73 C72 -166.6(5) . . . . ?
Re41 N42 C73 C72 22.4(8) . . . . ?
C49 N42 C73 C52 9.3(8) . . . . ?
Re41 N42 C73 C52 -161.7(4) . . . . ?
C71 C72 C73 N42 170.1(6) . . . . ?
C71 C72 C73 C52 -5.9(9) . . . . ?
C51 C52 C73 N42 -4.4(8) . . . . ?
C53 C52 C73 N42 -177.7(5) . . . . ?
C51 C52 C73 C72 171.5(5) . . . . ?
C53 C52 C73 C72 -1.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.145


####################################################################### 
# 
# 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_nm446
_database_code_depnum_ccdc_archive 'CCDC 939180'
_audit_update_record             
;
2013-05-14 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H23 B Cl4 F4 N3 O3 Re'
_chemical_formula_weight         912.34

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   10.8540(2)
_cell_length_b                   24.7778(3)
_cell_length_c                   13.4316(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.589(2)
_cell_angle_gamma                90.00
_cell_volume                     3381.54(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    13272
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.35246
_exptl_absorpt_correction_T_max  0.82193
_exptl_absorpt_process_details   'Alcock(1970) crystallographic computing,p271'

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23796
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7355
_reflns_number_gt                5736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7355
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.327641(13) 0.223821(6) 0.220773(11) 0.01984(5) Uani 1 1 d . . .
O1 O 0.0377(2) 0.23359(13) 0.1995(2) 0.0424(8) Uani 1 1 d . . .
O2 O 0.2751(3) 0.31146(12) 0.0491(2) 0.0336(7) Uani 1 1 d . . .
O3 O 0.3849(3) 0.31113(12) 0.3932(2) 0.0372(7) Uani 1 1 d . . .
N1 N 0.3143(3) 0.15411(13) 0.1214(2) 0.0224(7) Uani 1 1 d . . .
N2 N 0.5309(3) 0.20756(12) 0.2311(2) 0.0196(7) Uani 1 1 d . . .
N3 N 0.3636(3) 0.15870(12) 0.3401(2) 0.0231(7) Uani 1 1 d . . .
C1 C 0.1466(4) 0.22959(16) 0.2080(3) 0.0284(9) Uani 1 1 d . . .
C2 C 0.2968(3) 0.27801(17) 0.1129(3) 0.0249(8) Uani 1 1 d . . .
C3 C 0.3631(3) 0.27883(16) 0.3275(3) 0.0233(8) Uani 1 1 d . . .
C4 C 0.2014(4) 0.12979(17) 0.0596(3) 0.0291(9) Uani 1 1 d . . .
H4 H 0.1203 0.1483 0.0454 0.035 Uiso 1 1 calc R . .
C5 C 0.2001(4) 0.07935(17) 0.0167(3) 0.0356(10) Uani 1 1 d . . .
H5 H 0.1194 0.0634 -0.0262 0.043 Uiso 1 1 calc R . .
C6 C 0.3167(4) 0.05231(17) 0.0366(3) 0.0353(10) Uani 1 1 d . . .
H6 H 0.3173 0.0173 0.0081 0.042 Uiso 1 1 calc R . .
C7 C 0.4329(4) 0.07652(16) 0.0985(3) 0.0304(9) Uani 1 1 d . . .
H7 H 0.5143 0.0582 0.1133 0.036 Uiso 1 1 calc R . .
C8 C 0.4298(3) 0.12747(15) 0.1385(3) 0.0223(8) Uani 1 1 d . . .
C9 C 0.5502(3) 0.15774(14) 0.2012(3) 0.0204(8) Uani 1 1 d . . .
C10 C 0.6755(3) 0.13708(16) 0.2210(3) 0.0240(8) Uani 1 1 d . . .
H10 H 0.6864 0.1026 0.1942 0.029 Uiso 1 1 calc R . .
C11 C 0.7826(3) 0.16646(15) 0.2790(3) 0.0230(8) Uani 1 1 d . . .
H11 H 0.8681 0.1514 0.2962 0.028 Uiso 1 1 calc R . .
C12 C 0.7682(3) 0.21864(14) 0.3138(3) 0.0189(7) Uani 1 1 d . . .
C13 C 0.8776(3) 0.25333(15) 0.3713(3) 0.0193(7) Uani 1 1 d . . .
C14 C 1.0063(3) 0.23303(15) 0.4363(3) 0.0220(8) Uani 1 1 d . . .
C15 C 1.0304(3) 0.17926(16) 0.4727(3) 0.0266(9) Uani 1 1 d . . .
H15 H 0.9603 0.1539 0.4528 0.032 Uiso 1 1 calc R . .
C16 C 1.1544(4) 0.16320(18) 0.5368(3) 0.0339(10) Uani 1 1 d . . .
H16 H 1.1691 0.1269 0.5607 0.041 Uiso 1 1 calc R . .
C17 C 1.2593(4) 0.19997(19) 0.5672(3) 0.0327(10) Uani 1 1 d . . .
H17 H 1.3452 0.1880 0.6084 0.039 Uiso 1 1 calc R . .
C18 C 1.2390(3) 0.25247(18) 0.5381(3) 0.0282(9) Uani 1 1 d . . .
H18 H 1.3100 0.2774 0.5613 0.034 Uiso 1 1 calc R . .
C19 C 1.1121(3) 0.27036(17) 0.4729(3) 0.0247(9) Uani 1 1 d . . .
C20 C 1.0903(3) 0.32629(17) 0.4498(3) 0.0282(9) Uani 1 1 d . . .
H20 H 1.1628 0.3505 0.4690 0.034 Uiso 1 1 calc R . .
C21 C 0.9672(3) 0.34502(16) 0.4006(3) 0.0266(9) Uani 1 1 d . . .
H21 H 0.9529 0.3828 0.3904 0.032 Uiso 1 1 calc R . .
C22 C 0.8577(3) 0.30871(15) 0.3635(3) 0.0219(8) Uani 1 1 d . . .
C23 C 0.7270(3) 0.32949(15) 0.3182(3) 0.0225(8) Uani 1 1 d . . .
H23 H 0.7141 0.3674 0.3125 0.027 Uiso 1 1 calc R . .
C24 C 0.6204(3) 0.29628(15) 0.2830(3) 0.0219(8) Uani 1 1 d . . .
H24 H 0.5342 0.3109 0.2619 0.026 Uiso 1 1 calc R . .
C25 C 0.6382(3) 0.24023(15) 0.2778(3) 0.0174(7) Uani 1 1 d . . .
C26 C 0.2749(4) 0.11934(16) 0.3300(3) 0.0305(9) Uani 1 1 d . . .
H26 H 0.1930 0.1216 0.2728 0.037 Uiso 1 1 calc R . .
C27 C 0.2959(4) 0.07582(17) 0.3981(3) 0.0375(10) Uani 1 1 d . . .
H27 H 0.2295 0.0493 0.3882 0.045 Uiso 1 1 calc R . .
C28 C 0.4145(4) 0.07141(18) 0.4806(3) 0.0392(11) Uani 1 1 d . . .
H28 H 0.4327 0.0414 0.5276 0.047 Uiso 1 1 calc R . .
C29 C 0.5067(4) 0.11202(18) 0.4931(3) 0.0369(10) Uani 1 1 d . . .
H29 H 0.5889 0.1105 0.5501 0.044 Uiso 1 1 calc R . .
C30 C 0.4787(4) 0.15454(17) 0.4228(3) 0.0296(9) Uani 1 1 d . . .
H30 H 0.5429 0.1821 0.4327 0.036 Uiso 1 1 calc R . .
C31 C 0.8353(4) -0.0018(2) 0.3554(4) 0.0477(12) Uani 1 1 d . . .
H31A H 0.9002 -0.0310 0.3850 0.057 Uiso 1 1 calc R . .
H31B H 0.8667 0.0204 0.3078 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.68291(12) -0.03039(6) 0.28137(10) 0.0570(3) Uani 1 1 d . . .
Cl2 Cl 0.82594(14) 0.03849(6) 0.45954(10) 0.0640(4) Uani 1 1 d . . .
C32 C 0.3174(4) 0.4406(2) 0.3226(4) 0.0468(12) Uani 1 1 d . . .
H32A H 0.3426 0.4147 0.3825 0.056 Uiso 1 1 calc R . .
H32B H 0.3538 0.4764 0.3513 0.056 Uiso 1 1 calc R . .
Cl3 Cl 0.38666(13) 0.41982(5) 0.22829(10) 0.0568(3) Uani 1 1 d . . .
Cl4 Cl 0.14744(12) 0.44496(7) 0.26872(11) 0.0732(4) Uani 1 1 d . . .
B1 B -0.0872(4) 0.06841(18) 0.1271(3) 0.0264(10) Uani 1 1 d . . .
F1 F -0.2152(2) 0.05135(11) 0.1084(2) 0.0510(7) Uani 1 1 d . . .
F2 F -0.0254(2) 0.03161(11) 0.0839(2) 0.0536(7) Uani 1 1 d . . .
F3 F -0.0225(2) 0.07279(11) 0.23453(19) 0.0522(7) Uani 1 1 d . . .
F4 F -0.0894(3) 0.11804(11) 0.0809(2) 0.0599(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
Re1 C2 1.916(4) . ?
Re1 C3 1.916(4) . ?
Re1 C1 1.917(4) . ?
Re1 N1 2.156(3) . ?
Re1 N2 2.199(3) . ?
Re1 N3 2.210(3) . ?
O1 C1 1.151(4) . ?
O2 C2 1.156(4) . ?
O3 C3 1.153(4) . ?
N1 C4 1.355(4) . ?
N1 C8 1.363(4) . ?
N2 C9 1.337(4) . ?
N2 C25 1.375(4) . ?
N3 C26 1.344(5) . ?
N3 C30 1.353(4) . ?
C4 C5 1.374(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.485(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.361(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(5) . ?
C11 H11 0.9500 . ?
C12 C25 1.425(5) . ?
C12 C13 1.449(5) . ?
C13 C22 1.387(5) . ?
C13 C14 1.452(5) . ?
C14 C15 1.412(5) . ?
C14 C19 1.421(5) . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.354(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(5) . ?
C20 C21 1.348(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.433(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.428(5) . ?
C23 C24 1.362(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 Cl2 1.750(5) . ?
C31 Cl1 1.752(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 Cl4 1.732(4) . ?
C32 Cl3 1.763(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
B1 F3 1.369(5) . ?
B1 F4 1.374(5) . ?
B1 F2 1.375(5) . ?
B1 F1 1.388(5) . ?

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 Re1 C3 90.16(15) . . ?
C2 Re1 C1 88.81(15) . . ?
C3 Re1 C1 86.80(15) . . ?
C2 Re1 N1 97.91(14) . . ?
C3 Re1 N1 169.99(13) . . ?
C1 Re1 N1 99.23(14) . . ?
C2 Re1 N2 94.62(13) . . ?
C3 Re1 N2 98.61(13) . . ?
C1 Re1 N2 173.57(14) . . ?
N1 Re1 N2 74.93(11) . . ?
C2 Re1 N3 177.54(13) . . ?
C3 Re1 N3 92.23(13) . . ?
C1 Re1 N3 91.90(14) . . ?
N1 Re1 N3 79.65(11) . . ?
N2 Re1 N3 84.45(11) . . ?
C4 N1 C8 117.9(3) . . ?
C4 N1 Re1 125.8(3) . . ?
C8 N1 Re1 115.2(2) . . ?
C9 N2 C25 119.0(3) . . ?
C9 N2 Re1 114.2(2) . . ?
C25 N2 Re1 126.2(2) . . ?
C26 N3 C30 116.7(3) . . ?
C26 N3 Re1 121.3(2) . . ?
C30 N3 Re1 121.8(2) . . ?
O1 C1 Re1 179.2(4) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 178.7(3) . . ?
N1 C4 C5 122.3(4) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N1 C8 C7 121.7(3) . . ?
N1 C8 C9 115.1(3) . . ?
C7 C8 C9 123.2(3) . . ?
N2 C9 C10 121.9(3) . . ?
N2 C9 C8 116.0(3) . . ?
C10 C9 C8 122.0(3) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C25 116.5(3) . . ?
C11 C12 C13 123.9(3) . . ?
C25 C12 C13 119.1(3) . . ?
C22 C13 C12 118.0(3) . . ?
C22 C13 C14 118.7(3) . . ?
C12 C13 C14 123.4(3) . . ?
C15 C14 C19 117.8(3) . . ?
C15 C14 C13 123.9(3) . . ?
C19 C14 C13 118.2(3) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.1(4) . . ?
C18 C19 C20 119.3(3) . . ?
C14 C19 C20 120.5(3) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C13 C22 C23 119.6(3) . . ?
C13 C22 C21 120.4(3) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C24 119.7(3) . . ?
N2 C25 C12 120.8(3) . . ?
C24 C25 C12 119.3(3) . . ?
N3 C26 C27 123.7(4) . . ?
N3 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N3 C30 C29 122.6(4) . . ?
N3 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
Cl2 C31 Cl1 112.1(3) . . ?
Cl2 C31 H31A 109.2 . . ?
Cl1 C31 H31A 109.2 . . ?
Cl2 C31 H31B 109.2 . . ?
Cl1 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
Cl4 C32 Cl3 112.2(2) . . ?
Cl4 C32 H32A 109.2 . . ?
Cl3 C32 H32A 109.2 . . ?
Cl4 C32 H32B 109.2 . . ?
Cl3 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
F3 B1 F4 109.0(4) . . ?
F3 B1 F2 110.6(3) . . ?
F4 B1 F2 109.6(4) . . ?
F3 B1 F1 109.0(3) . . ?
F4 B1 F1 109.5(3) . . ?
F2 B1 F1 109.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Re1 N1 C4 -82.0(3) . . . . ?
C3 Re1 N1 C4 134.6(7) . . . . ?
C1 Re1 N1 C4 8.1(3) . . . . ?
N2 Re1 N1 C4 -174.7(3) . . . . ?
N3 Re1 N1 C4 98.3(3) . . . . ?
C2 Re1 N1 C8 110.5(3) . . . . ?
C3 Re1 N1 C8 -32.9(9) . . . . ?
C1 Re1 N1 C8 -159.5(3) . . . . ?
N2 Re1 N1 C8 17.8(2) . . . . ?
N3 Re1 N1 C8 -69.2(2) . . . . ?
C2 Re1 N2 C9 -115.5(3) . . . . ?
C3 Re1 N2 C9 153.6(2) . . . . ?
C1 Re1 N2 C9 6.6(12) . . . . ?
N1 Re1 N2 C9 -18.5(2) . . . . ?
N3 Re1 N2 C9 62.2(2) . . . . ?
C2 Re1 N2 C25 74.1(3) . . . . ?
C3 Re1 N2 C25 -16.8(3) . . . . ?
C1 Re1 N2 C25 -163.8(10) . . . . ?
N1 Re1 N2 C25 171.0(3) . . . . ?
N3 Re1 N2 C25 -108.2(3) . . . . ?
C2 Re1 N3 C26 -66(3) . . . . ?
C3 Re1 N3 C26 127.5(3) . . . . ?
C1 Re1 N3 C26 40.6(3) . . . . ?
N1 Re1 N3 C26 -58.4(3) . . . . ?
N2 Re1 N3 C26 -134.1(3) . . . . ?
C2 Re1 N3 C30 110(3) . . . . ?
C3 Re1 N3 C30 -56.8(3) . . . . ?
C1 Re1 N3 C30 -143.7(3) . . . . ?
N1 Re1 N3 C30 117.3(3) . . . . ?
N2 Re1 N3 C30 41.7(3) . . . . ?
C2 Re1 C1 O1 -9(31) . . . . ?
C3 Re1 C1 O1 82(31) . . . . ?
N1 Re1 C1 O1 -106(31) . . . . ?
N2 Re1 C1 O1 -131(31) . . . . ?
N3 Re1 C1 O1 174(100) . . . . ?
C3 Re1 C2 O2 -56(8) . . . . ?
C1 Re1 C2 O2 31(8) . . . . ?
N1 Re1 C2 O2 130(8) . . . . ?
N2 Re1 C2 O2 -154(8) . . . . ?
N3 Re1 C2 O2 138(7) . . . . ?
C2 Re1 C3 O3 178(100) . . . . ?
C1 Re1 C3 O3 90(13) . . . . ?
N1 Re1 C3 O3 -38(14) . . . . ?
N2 Re1 C3 O3 -87(13) . . . . ?
N3 Re1 C3 O3 -2(13) . . . . ?
C8 N1 C4 C5 1.7(5) . . . . ?
Re1 N1 C4 C5 -165.6(3) . . . . ?
N1 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C4 N1 C8 C7 -2.7(5) . . . . ?
Re1 N1 C8 C7 165.9(3) . . . . ?
C4 N1 C8 C9 176.4(3) . . . . ?
Re1 N1 C8 C9 -15.0(4) . . . . ?
C6 C7 C8 N1 2.1(6) . . . . ?
C6 C7 C8 C9 -176.9(4) . . . . ?
C25 N2 C9 C10 3.5(5) . . . . ?
Re1 N2 C9 C10 -167.7(3) . . . . ?
C25 N2 C9 C8 -172.0(3) . . . . ?
Re1 N2 C9 C8 16.8(4) . . . . ?
N1 C8 C9 N2 -1.5(5) . . . . ?
C7 C8 C9 N2 177.6(3) . . . . ?
N1 C8 C9 C10 -176.9(3) . . . . ?
C7 C8 C9 C10 2.1(6) . . . . ?
N2 C9 C10 C11 4.8(6) . . . . ?
C8 C9 C10 C11 -180.0(3) . . . . ?
C9 C10 C11 C12 -3.8(6) . . . . ?
C10 C11 C12 C25 -4.9(5) . . . . ?
C10 C11 C12 C13 -176.9(3) . . . . ?
C11 C12 C13 C22 153.9(3) . . . . ?
C25 C12 C13 C22 -17.9(5) . . . . ?
C11 C12 C13 C14 -26.1(5) . . . . ?
C25 C12 C13 C14 162.2(3) . . . . ?
C22 C13 C14 C15 163.1(3) . . . . ?
C12 C13 C14 C15 -16.9(5) . . . . ?
C22 C13 C14 C19 -11.3(5) . . . . ?
C12 C13 C14 C19 168.6(3) . . . . ?
C19 C14 C15 C16 -3.5(5) . . . . ?
C13 C14 C15 C16 -178.0(4) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 3.1(6) . . . . ?
C16 C17 C18 C19 -2.5(6) . . . . ?
C17 C18 C19 C14 -1.2(5) . . . . ?
C17 C18 C19 C20 175.3(4) . . . . ?
C15 C14 C19 C18 4.1(5) . . . . ?
C13 C14 C19 C18 179.0(3) . . . . ?
C15 C14 C19 C20 -172.3(3) . . . . ?
C13 C14 C19 C20 2.5(5) . . . . ?
C18 C19 C20 C21 -170.9(4) . . . . ?
C14 C19 C20 C21 5.6(6) . . . . ?
C19 C20 C21 C22 -4.8(6) . . . . ?
C12 C13 C22 C23 12.4(5) . . . . ?
C14 C13 C22 C23 -167.6(3) . . . . ?
C12 C13 C22 C21 -167.6(3) . . . . ?
C14 C13 C22 C21 12.3(5) . . . . ?
C20 C21 C22 C13 -4.3(5) . . . . ?
C20 C21 C22 C23 175.7(3) . . . . ?
C13 C22 C23 C24 0.5(5) . . . . ?
C21 C22 C23 C24 -179.4(3) . . . . ?
C22 C23 C24 C25 -8.3(5) . . . . ?
C9 N2 C25 C24 162.5(3) . . . . ?
Re1 N2 C25 C24 -27.5(4) . . . . ?
C9 N2 C25 C12 -12.7(5) . . . . ?
Re1 N2 C25 C12 157.4(3) . . . . ?
C23 C24 C25 N2 -172.7(3) . . . . ?
C23 C24 C25 C12 2.5(5) . . . . ?
C11 C12 C25 N2 13.3(5) . . . . ?
C13 C12 C25 N2 -174.3(3) . . . . ?
C11 C12 C25 C24 -161.9(3) . . . . ?
C13 C12 C25 C24 10.5(5) . . . . ?
C30 N3 C26 C27 -0.5(6) . . . . ?
Re1 N3 C26 C27 175.4(3) . . . . ?
N3 C26 C27 C28 -0.9(6) . . . . ?
C26 C27 C28 C29 1.7(6) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C26 N3 C30 C29 1.0(6) . . . . ?
Re1 N3 C30 C29 -174.9(3) . . . . ?
C28 C29 C30 N3 -0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_nm471
_database_code_depnum_ccdc_archive 'CCDC 942143'
_audit_update_record             
;
2013-05-30 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36.50 H25 Cl3 F6 N3 O3 P Re'
_chemical_formula_weight         991.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   22.7551(3)
_cell_length_b                   54.8820(10)
_cell_length_c                   11.6412(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14538.1(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    23371
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7744
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.62986
_exptl_absorpt_correction_T_max  0.81351
_exptl_absorpt_process_details   'Alcock(1970) crystallographic computing,p271'

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28698
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7488
_reflns_number_gt                6819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+62.2004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_number_reflns         7488
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re -0.646893(8) 0.142062(4) 0.945208(19) 0.01943(6) Uani 1 1 d . . .
P1 P -0.57070(6) 0.21919(3) 0.35228(14) 0.0247(3) Uani 1 1 d . . .
F1 F -0.5677(2) 0.19041(8) 0.3592(4) 0.0553(12) Uani 1 1 d . . .
F2 F -0.57445(18) 0.24821(7) 0.3472(4) 0.0439(10) Uani 1 1 d . . .
F3 F -0.50435(17) 0.22046(9) 0.3091(4) 0.0510(12) Uani 1 1 d . . .
F4 F -0.63682(17) 0.21831(9) 0.3973(4) 0.0473(11) Uani 1 1 d . . .
F5 F -0.59239(17) 0.21746(8) 0.2229(3) 0.0406(10) Uani 1 1 d . . .
F6 F -0.54880(19) 0.22094(9) 0.4834(3) 0.0488(11) Uani 1 1 d . . .
O1 O -0.6375(2) 0.14247(9) 1.2082(5) 0.0396(12) Uani 1 1 d . . .
O2 O -0.54137(19) 0.10628(8) 0.9528(6) 0.0453(15) Uani 1 1 d . . .
O3 O -0.73290(18) 0.09880(8) 0.9559(5) 0.0347(10) Uani 1 1 d . . .
N1 N -0.59625(19) 0.17516(9) 0.9167(4) 0.0228(11) Uani 1 1 d . . .
N2 N -0.6447(2) 0.14747(12) 0.7584(6) 0.0225(13) Uani 1 1 d . . .
N3 N -0.75782(19) 0.17845(9) 0.9730(4) 0.0211(10) Uani 1 1 d . . .
C1 C -0.6427(2) 0.14232(10) 1.1117(7) 0.0195(18) Uani 1 1 d . . .
C2 C -0.5792(2) 0.12014(11) 0.9463(7) 0.0301(13) Uani 1 1 d . . .
C3 C -0.7000(2) 0.11492(11) 0.9552(6) 0.0254(12) Uani 1 1 d . . .
C4 C -0.5680(3) 0.18748(12) 0.9993(6) 0.0279(14) Uani 1 1 d . . .
H4 H -0.5655 0.1807 1.0741 0.033 Uiso 1 1 calc R . .
C5 C -0.5423(3) 0.21007(12) 0.9777(6) 0.0331(15) Uani 1 1 d . . .
H5 H -0.5213 0.2183 1.0365 0.040 Uiso 1 1 calc R . .
C6 C -0.5476(3) 0.22015(14) 0.8719(6) 0.0369(17) Uani 1 1 d . . .
H6 H -0.5314 0.2358 0.8570 0.044 Uiso 1 1 calc R . .
C7 C -0.5766(3) 0.20768(12) 0.7859(6) 0.0300(14) Uani 1 1 d . . .
H7 H -0.5800 0.2146 0.7113 0.036 Uiso 1 1 calc R . .
C8 C -0.6009(2) 0.18482(11) 0.8096(5) 0.0230(12) Uani 1 1 d . . .
C9 C -0.6298(2) 0.16968(10) 0.7245(4) 0.0194(11) Uani 1 1 d . . .
C10 C -0.6381(3) 0.17755(11) 0.6106(5) 0.0258(13) Uani 1 1 d . . .
H10 H -0.6247 0.1932 0.5873 0.031 Uiso 1 1 calc R . .
C11 C -0.6657(2) 0.16251(10) 0.5332(5) 0.0233(12) Uani 1 1 d . . .
H11 H -0.6737 0.1682 0.4577 0.028 Uiso 1 1 calc R . .
C12 C -0.6823(2) 0.13866(10) 0.5650(5) 0.0216(12) Uani 1 1 d . . .
C13 C -0.7098(2) 0.12142(12) 0.4866(5) 0.0237(12) Uani 1 1 d . . .
C14 C -0.7425(2) 0.12845(12) 0.3868(5) 0.0266(14) Uani 1 1 d . . .
C15 C -0.7661(2) 0.15224(13) 0.3682(5) 0.0281(14) Uani 1 1 d . . .
H15 H -0.7594 0.1645 0.4241 0.034 Uiso 1 1 calc R . .
C16 C -0.7979(3) 0.15781(14) 0.2727(6) 0.0334(15) Uani 1 1 d . . .
H16 H -0.8134 0.1738 0.2633 0.040 Uiso 1 1 calc R . .
C17 C -0.8081(3) 0.13995(12) 0.1874(7) 0.0355(16) Uani 1 1 d . . .
H17 H -0.8285 0.1440 0.1188 0.043 Uiso 1 1 calc R . .
C18 C -0.7881(2) 0.11666(13) 0.2049(6) 0.0350(15) Uani 1 1 d . . .
H18 H -0.7958 0.1045 0.1487 0.042 Uiso 1 1 calc R . .
C19 C -0.7568(3) 0.11044(13) 0.3034(5) 0.0306(14) Uani 1 1 d . . .
C20 C -0.7422(3) 0.08568(12) 0.3253(6) 0.0323(15) Uani 1 1 d . . .
H20 H -0.7486 0.0738 0.2673 0.039 Uiso 1 1 calc R . .
C21 C -0.7191(3) 0.07874(12) 0.4276(6) 0.0327(15) Uani 1 1 d . . .
H21 H -0.7128 0.0620 0.4433 0.039 Uiso 1 1 calc R . .
C22 C -0.7043(2) 0.09661(12) 0.5119(5) 0.0261(13) Uani 1 1 d . . .
C23 C -0.6825(2) 0.08929(12) 0.6207(5) 0.0278(13) Uani 1 1 d . . .
H23 H -0.6789 0.0724 0.6373 0.033 Uiso 1 1 calc R . .
C24 C -0.6667(2) 0.10575(10) 0.7013(8) 0.0256(11) Uani 1 1 d . . .
H24 H -0.6565 0.1003 0.7761 0.031 Uiso 1 1 calc R . .
C25 C -0.6652(2) 0.13090(10) 0.6765(5) 0.0216(12) Uani 1 1 d . . .
C26 C -0.7193(2) 0.16550(10) 0.9571(6) 0.0213(11) Uani 1 1 d . . .
C27 C -0.7982(2) 0.19583(10) 1.0142(5) 0.0211(11) Uani 1 1 d . . .
C28 C -0.8530(2) 0.19721(10) 0.9622(5) 0.0221(12) Uani 1 1 d . . .
C29 C -0.8921(3) 0.21497(11) 1.0052(6) 0.0288(13) Uani 1 1 d . . .
H29 H -0.9299 0.2168 0.9717 0.035 Uiso 1 1 calc R . .
C30 C -0.8756(3) 0.22944(12) 1.0949(6) 0.0343(15) Uani 1 1 d . . .
H30 H -0.9023 0.2413 1.1233 0.041 Uiso 1 1 calc R . .
C31 C -0.8211(3) 0.22711(12) 1.1450(6) 0.0362(16) Uani 1 1 d . . .
H31 H -0.8113 0.2372 1.2085 0.043 Uiso 1 1 calc R . .
C32 C -0.7800(3) 0.21047(11) 1.1053(6) 0.0272(13) Uani 1 1 d . . .
C33 C -0.8708(3) 0.18021(13) 0.8666(6) 0.0331(15) Uani 1 1 d . . .
H33A H -0.8380 0.1693 0.8484 0.050 Uiso 1 1 calc R . .
H33B H -0.8811 0.1897 0.7983 0.050 Uiso 1 1 calc R . .
H33C H -0.9048 0.1706 0.8909 0.050 Uiso 1 1 calc R . .
C34 C -0.7199(3) 0.20776(13) 1.1550(6) 0.0387(17) Uani 1 1 d . . .
H34A H -0.7151 0.2192 1.2188 0.058 Uiso 1 1 calc R . .
H34B H -0.6905 0.2112 1.0956 0.058 Uiso 1 1 calc R . .
H34C H -0.7147 0.1911 1.1831 0.058 Uiso 1 1 calc R . .
Cl1 Cl -0.72785(13) 0.22453(5) 0.7780(3) 0.0798(8) Uani 1 1 d . . .
C42 C -0.7500 0.2500 0.8697(17) 0.101(6) Uiso 1 2 d S . .
C43 C -0.7038(4) 0.23513(19) 0.8479(9) 0.061(2) Uiso 1 1 d . . .
C41A C -0.8383(4) 0.23179(19) 0.5454(9) 0.064(2) Uiso 0.446(6) 1 d P A 1
H41A H -0.8264 0.2413 0.6138 0.077 Uiso 0.446(6) 1 calc PR A 1
H41B H -0.8611 0.2426 0.4937 0.077 Uiso 0.446(6) 1 calc PR A 1
Cl1A Cl -0.7714(3) 0.21964(11) 0.4685(5) 0.0761(19) Uiso 0.446(6) 1 d P A 1
Cl2A Cl -0.8801(4) 0.20716(16) 0.5859(8) 0.109(3) Uiso 0.446(6) 1 d P A 1
C41B C -0.8383(4) 0.23179(19) 0.5454(9) 0.064(2) Uiso 0.554(6) 1 d P A 2
H41C H -0.8551 0.2388 0.4741 0.077 Uiso 0.554(6) 1 calc PR A 2
H41D H -0.8074 0.2430 0.5734 0.077 Uiso 0.554(6) 1 calc PR A 2
Cl1B Cl -0.8100(5) 0.2054(2) 0.5183(10) 0.189(5) Uiso 0.554(6) 1 d P A 2
Cl2B Cl -0.8960(2) 0.22883(9) 0.6542(4) 0.0725(15) Uiso 0.554(6) 1 d 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
Re1 C3 1.922(6) . ?
Re1 C1 1.941(8) . ?
Re1 C2 1.955(6) . ?
Re1 C26 2.094(5) . ?
Re1 N1 2.177(5) . ?
Re1 N2 2.195(7) . ?
P1 F1 1.583(5) . ?
P1 F5 1.587(4) . ?
P1 F4 1.594(4) . ?
P1 F3 1.593(4) . ?
P1 F2 1.596(4) . ?
P1 F6 1.608(4) . ?
O1 C1 1.129(10) . ?
O2 C2 1.151(7) . ?
O3 C3 1.159(7) . ?
N1 C4 1.339(8) . ?
N1 C8 1.358(8) . ?
N2 C9 1.325(8) . ?
N2 C25 1.398(9) . ?
N3 C26 1.144(7) . ?
N3 C27 1.408(7) . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.355(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.451(8) . ?
C9 C10 1.407(8) . ?
C10 C11 1.374(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(8) . ?
C11 H11 0.9500 . ?
C12 C25 1.421(8) . ?
C12 C13 1.457(8) . ?
C13 C22 1.399(9) . ?
C13 C14 1.432(9) . ?
C14 C19 1.423(9) . ?
C14 C15 1.428(10) . ?
C15 C16 1.361(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(10) . ?
C20 C21 1.356(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.418(9) . ?
C23 C24 1.351(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(8) . ?
C24 H24 0.9500 . ?
C27 C28 1.388(8) . ?
C27 C32 1.393(8) . ?
C28 C29 1.413(8) . ?
C28 C33 1.508(8) . ?
C29 C30 1.365(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(9) . ?
C31 H31 0.9500 . ?
C32 C34 1.492(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 C43 1.141(10) . ?
Cl1 C42 1.830(12) . ?
C42 C43 1.355(10) . ?
C42 C43 1.355(10) 14_355 ?
C42 Cl1 1.830(12) 14_355 ?
C41A Cl2A 1.719(13) . ?
C41A Cl1A 1.888(12) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C1 88.6(3) . . ?
C3 Re1 C2 91.0(2) . . ?
C1 Re1 C2 87.7(3) . . ?
C3 Re1 C26 88.7(2) . . ?
C1 Re1 C26 88.2(2) . . ?
C2 Re1 C26 175.9(3) . . ?
C3 Re1 N1 171.5(2) . . ?
C1 Re1 N1 96.9(2) . . ?
C2 Re1 N1 95.6(2) . . ?
C26 Re1 N1 85.05(19) . . ?
C3 Re1 N2 100.3(3) . . ?
C1 Re1 N2 170.8(2) . . ?
C2 Re1 N2 94.1(3) . . ?
C26 Re1 N2 90.0(2) . . ?
N1 Re1 N2 74.0(2) . . ?
F1 P1 F5 90.1(2) . . ?
F1 P1 F4 89.6(3) . . ?
F5 P1 F4 90.9(2) . . ?
F1 P1 F3 91.1(3) . . ?
F5 P1 F3 89.9(2) . . ?
F4 P1 F3 178.9(3) . . ?
F1 P1 F2 179.0(3) . . ?
F5 P1 F2 90.5(2) . . ?
F4 P1 F2 89.5(2) . . ?
F3 P1 F2 89.7(2) . . ?
F1 P1 F6 89.9(3) . . ?
F5 P1 F6 179.9(3) . . ?
F4 P1 F6 89.0(2) . . ?
F3 P1 F6 90.2(2) . . ?
F2 P1 F6 89.5(3) . . ?
C4 N1 C8 119.9(5) . . ?
C4 N1 Re1 124.5(4) . . ?
C8 N1 Re1 115.1(4) . . ?
C9 N2 C25 118.7(6) . . ?
C9 N2 Re1 115.2(5) . . ?
C25 N2 Re1 125.5(5) . . ?
C26 N3 C27 167.4(6) . . ?
O1 C1 Re1 176.7(5) . . ?
O2 C2 Re1 175.1(6) . . ?
O3 C3 Re1 176.7(6) . . ?
N1 C4 C5 121.4(6) . . ?
N1 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.3(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 120.0(6) . . ?
N1 C8 C9 116.0(5) . . ?
C7 C8 C9 123.9(6) . . ?
N2 C9 C10 121.9(6) . . ?
N2 C9 C8 116.0(5) . . ?
C10 C9 C8 121.9(5) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C25 C12 C11 116.4(5) . . ?
C25 C12 C13 119.7(5) . . ?
C11 C12 C13 123.6(5) . . ?
C22 C13 C14 118.7(6) . . ?
C22 C13 C12 117.5(5) . . ?
C14 C13 C12 123.8(6) . . ?
C19 C14 C15 116.5(6) . . ?
C19 C14 C13 119.0(6) . . ?
C15 C14 C13 124.4(6) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 120.5(7) . . ?
C18 C19 C20 120.1(6) . . ?
C14 C19 C20 119.3(6) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C13 C22 C21 120.2(6) . . ?
C13 C22 C23 119.7(6) . . ?
C21 C22 C23 120.1(6) . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
N2 C25 C24 120.4(6) . . ?
N2 C25 C12 121.3(5) . . ?
C24 C25 C12 118.2(6) . . ?
N3 C26 Re1 174.3(6) . . ?
C28 C27 C32 124.5(5) . . ?
C28 C27 N3 118.3(5) . . ?
C32 C27 N3 117.2(5) . . ?
C27 C28 C29 116.7(5) . . ?
C27 C28 C33 122.0(5) . . ?
C29 C28 C33 121.3(5) . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 121.8(6) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 115.7(5) . . ?
C31 C32 C34 123.7(6) . . ?
C27 C32 C34 120.6(6) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C43 Cl1 C42 47.6(6) . . ?
C43 C42 C43 158.5(19) . 14_355 ?
C43 C42 Cl1 38.5(6) . . ?
C43 C42 Cl1 124.4(12) 14_355 . ?
C43 C42 Cl1 124.4(12) . 14_355 ?
C43 C42 Cl1 38.5(6) 14_355 14_355 ?
Cl1 C42 Cl1 108.6(10) . 14_355 ?
Cl1 C43 C42 93.9(9) . . ?
Cl2A C41A Cl1A 107.4(6) . . ?
Cl2A C41A H41A 110.2 . . ?
Cl1A C41A H41A 110.2 . . ?
Cl2A C41A H41B 110.2 . . ?
Cl1A C41A H41B 110.2 . . ?
H41A C41A H41B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Re1 N1 C4 137.6(15) . . . . ?
C1 Re1 N1 C4 7.3(5) . . . . ?
C2 Re1 N1 C4 -81.1(6) . . . . ?
C26 Re1 N1 C4 94.8(5) . . . . ?
N2 Re1 N1 C4 -173.8(5) . . . . ?
C3 Re1 N1 C8 -34.2(18) . . . . ?
C1 Re1 N1 C8 -164.5(4) . . . . ?
C2 Re1 N1 C8 107.2(4) . . . . ?
C26 Re1 N1 C8 -77.0(4) . . . . ?
N2 Re1 N1 C8 14.5(4) . . . . ?
C3 Re1 N2 C9 156.3(4) . . . . ?
C1 Re1 N2 C9 -10.9(14) . . . . ?
C2 Re1 N2 C9 -111.9(4) . . . . ?
C26 Re1 N2 C9 67.6(4) . . . . ?
N1 Re1 N2 C9 -17.2(4) . . . . ?
C3 Re1 N2 C25 -14.2(5) . . . . ?
C1 Re1 N2 C25 179(13) . . . . ?
C2 Re1 N2 C25 77.6(5) . . . . ?
C26 Re1 N2 C25 -102.9(5) . . . . ?
N1 Re1 N2 C25 172.2(5) . . . . ?
C3 Re1 C1 O1 129(9) . . . . ?
C2 Re1 C1 O1 38(9) . . . . ?
C26 Re1 C1 O1 -143(9) . . . . ?
N1 Re1 C1 O1 -58(9) . . . . ?
N2 Re1 C1 O1 -64(9) . . . . ?
C3 Re1 C2 O2 -41(9) . . . . ?
C1 Re1 C2 O2 48(9) . . . . ?
C26 Re1 C2 O2 46(11) . . . . ?
N1 Re1 C2 O2 145(9) . . . . ?
N2 Re1 C2 O2 -141(9) . . . . ?
C1 Re1 C3 O3 161(9) . . . . ?
C2 Re1 C3 O3 -112(9) . . . . ?
C26 Re1 C3 O3 72(9) . . . . ?
N1 Re1 C3 O3 30(10) . . . . ?
N2 Re1 C3 O3 -17(9) . . . . ?
C8 N1 C4 C5 -0.8(9) . . . . ?
Re1 N1 C4 C5 -172.2(5) . . . . ?
N1 C4 C5 C6 2.2(10) . . . . ?
C4 C5 C6 C7 -2.1(10) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C4 N1 C8 C7 -0.5(8) . . . . ?
Re1 N1 C8 C7 171.7(4) . . . . ?
C4 N1 C8 C9 177.2(5) . . . . ?
Re1 N1 C8 C9 -10.6(6) . . . . ?
C6 C7 C8 N1 0.5(9) . . . . ?
C6 C7 C8 C9 -177.0(6) . . . . ?
C25 N2 C9 C10 4.8(8) . . . . ?
Re1 N2 C9 C10 -166.4(4) . . . . ?
C25 N2 C9 C8 -171.3(5) . . . . ?
Re1 N2 C9 C8 17.5(6) . . . . ?
N1 C8 C9 N2 -4.7(7) . . . . ?
C7 C8 C9 N2 173.0(5) . . . . ?
N1 C8 C9 C10 179.3(5) . . . . ?
C7 C8 C9 C10 -3.1(9) . . . . ?
N2 C9 C10 C11 4.1(9) . . . . ?
C8 C9 C10 C11 179.9(5) . . . . ?
C9 C10 C11 C12 -4.2(9) . . . . ?
C10 C11 C12 C25 -4.3(8) . . . . ?
C10 C11 C12 C13 -177.9(5) . . . . ?
C25 C12 C13 C22 -16.7(7) . . . . ?
C11 C12 C13 C22 156.7(5) . . . . ?
C25 C12 C13 C14 162.5(5) . . . . ?
C11 C12 C13 C14 -24.1(8) . . . . ?
C22 C13 C14 C19 -14.1(8) . . . . ?
C12 C13 C14 C19 166.7(5) . . . . ?
C22 C13 C14 C15 161.0(5) . . . . ?
C12 C13 C14 C15 -18.3(8) . . . . ?
C19 C14 C15 C16 -3.5(8) . . . . ?
C13 C14 C15 C16 -178.6(5) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 C18 3.3(10) . . . . ?
C16 C17 C18 C19 -1.7(10) . . . . ?
C17 C18 C19 C14 -2.6(9) . . . . ?
C17 C18 C19 C20 173.1(6) . . . . ?
C15 C14 C19 C18 5.1(8) . . . . ?
C13 C14 C19 C18 -179.5(5) . . . . ?
C15 C14 C19 C20 -170.7(5) . . . . ?
C13 C14 C19 C20 4.7(8) . . . . ?
C18 C19 C20 C21 -170.6(6) . . . . ?
C14 C19 C20 C21 5.2(9) . . . . ?
C19 C20 C21 C22 -5.5(9) . . . . ?
C14 C13 C22 C21 13.9(8) . . . . ?
C12 C13 C22 C21 -166.8(5) . . . . ?
C14 C13 C22 C23 -167.7(5) . . . . ?
C12 C13 C22 C23 11.6(8) . . . . ?
C20 C21 C22 C13 -4.2(8) . . . . ?
C20 C21 C22 C23 177.4(5) . . . . ?
C13 C22 C23 C24 0.0(8) . . . . ?
C21 C22 C23 C24 178.4(5) . . . . ?
C22 C23 C24 C25 -7.0(8) . . . . ?
C9 N2 C25 C24 163.2(5) . . . . ?
Re1 N2 C25 C24 -26.5(7) . . . . ?
C9 N2 C25 C12 -13.8(8) . . . . ?
Re1 N2 C25 C12 156.5(4) . . . . ?
C23 C24 C25 N2 -175.4(5) . . . . ?
C23 C24 C25 C12 1.7(8) . . . . ?
C11 C12 C25 N2 13.4(7) . . . . ?
C13 C12 C25 N2 -172.8(5) . . . . ?
C11 C12 C25 C24 -163.7(5) . . . . ?
C13 C12 C25 C24 10.1(7) . . . . ?
C27 N3 C26 Re1 22(7) . . . . ?
C3 Re1 C26 N3 97(5) . . . . ?
C1 Re1 C26 N3 8(5) . . . . ?
C2 Re1 C26 N3 10(7) . . . . ?
N1 Re1 C26 N3 -89(5) . . . . ?
N2 Re1 C26 N3 -163(5) . . . . ?
C26 N3 C27 C28 -170(2) . . . . ?
C26 N3 C27 C32 10(3) . . . . ?
C32 C27 C28 C29 0.7(9) . . . . ?
N3 C27 C28 C29 -179.6(5) . . . . ?
C32 C27 C28 C33 -177.7(6) . . . . ?
N3 C27 C28 C33 2.0(8) . . . . ?
C27 C28 C29 C30 -1.1(9) . . . . ?
C33 C28 C29 C30 177.4(6) . . . . ?
C28 C29 C30 C31 0.0(10) . . . . ?
C29 C30 C31 C32 1.6(11) . . . . ?
C30 C31 C32 C27 -1.9(10) . . . . ?
C30 C31 C32 C34 178.4(7) . . . . ?
C28 C27 C32 C31 0.8(9) . . . . ?
N3 C27 C32 C31 -179.0(5) . . . . ?
C28 C27 C32 C34 -179.5(6) . . . . ?
N3 C27 C32 C34 0.7(9) . . . . ?
C43 Cl1 C42 C43 161.9(14) . . . 14_355 ?
C43 Cl1 C42 Cl1 122.3(8) . . . 14_355 ?
C43 C42 C43 Cl1 -44.4(5) 14_355 . . . ?
Cl1 C42 C43 Cl1 -76.1(9) 14_355 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.122

