# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_c1
_database_code_depnum_ccdc_archive 'CCDC 1423378'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 N2 O3 P Re S'
_chemical_formula_weight         721.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

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

_cell_length_a                   8.5760(2)
_cell_length_b                   9.7596(2)
_cell_length_c                   16.4484(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.133(7)
_cell_angle_gamma                90
_cell_volume                     1375.75(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    8674
_cell_measurement_theta_min      6.88
_cell_measurement_theta_max      71.7

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.192
_shelx_estimated_absorpt_T_min   0.068
_shelx_estimated_absorpt_T_max   0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.647835
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     1.54178

_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            14539
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.875
_diffrn_reflns_theta_max         71.976
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.832
_reflns_number_total             4338
_reflns_number_gt                4248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_max     0.642
_reflns_Friedel_fraction_full    0.685

_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'OLEX (Dolomanov, 2003) and SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-13 (Sheldrick, 2013)'

_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)+11.7483P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00113(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1675 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4338
_refine_ls_number_parameters     354
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.169
_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 0.00165(7) 0.33410(4) 0.41915(6) 0.01371(16) Uani 1 1 d . . . . .
N1 N -0.2170(12) 0.4217(10) 0.3734(6) 0.018(2) Uani 1 1 d . U . . .
N2 N 0.0798(13) 0.3706(11) 0.2963(6) 0.019(2) Uani 1 1 d . U . . .
O15 O 0.1198(12) 0.6184(9) 0.4765(6) 0.033(2) Uani 1 1 d . . . . .
O16 O -0.1170(14) 0.2978(11) 0.5913(5) 0.038(3) Uani 1 1 d . . . . .
O17 O 0.3199(11) 0.2238(10) 0.4783(5) 0.028(2) Uani 1 1 d . . . . .
P1 P -0.0957(4) 0.1072(3) 0.36474(17) 0.0127(6) Uani 1 1 d . . . . .
S1 S -0.1958(5) 0.6054(4) 0.1520(2) 0.0408(10) Uani 1 1 d . . . . .
C2 C 0.218(2) 0.3309(13) 0.2697(9) 0.028(3) Uani 1 1 d . U . . .
H2 H 0.2870 0.2696 0.2975 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2452(17) 0.3932(13) 0.1944(8) 0.026(3) Uani 1 1 d . U . . .
H3 H 0.3345 0.3808 0.1627 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1218(16) 0.4735(12) 0.1755(8) 0.023(3) Uani 1 1 d . U . . .
H4 H 0.1088 0.5291 0.1284 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0141(15) 0.4604(12) 0.2387(7) 0.021(3) Uani 1 1 d . U . . .
C6 C -0.1382(16) 0.5110(13) 0.2397(8) 0.025(3) Uani 1 1 d . U . . .
C7 C -0.2466(14) 0.4853(11) 0.2994(7) 0.017(2) Uani 1 1 d . U . . .
C8 C -0.4115(18) 0.5191(14) 0.2934(9) 0.034(3) Uani 1 1 d . U . . .
H8 H -0.4653 0.5613 0.2486 0.040 Uiso 1 1 calc R U . . .
C9 C -0.4747(19) 0.4781(14) 0.3651(9) 0.034(3) Uani 1 1 d . U . . .
H9 H -0.5803 0.4874 0.3797 0.041 Uiso 1 1 calc R U . . .
C10 C -0.3529(16) 0.4204(13) 0.4121(8) 0.027(3) Uani 1 1 d . U . . .
H10 H -0.3643 0.3843 0.4652 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0779(16) 0.5134(13) 0.4543(8) 0.024(3) Uani 1 1 d . U . . .
C16 C -0.0721(17) 0.3093(14) 0.5257(8) 0.023(3) Uani 1 1 d . U . . .
C17 C 0.1954(15) 0.2595(11) 0.4548(7) 0.017(2) Uani 1 1 d . U . . .
C20 C -0.2007(15) -0.0026(12) 0.4327(7) 0.016(2) Uani 1 1 d . U . . .
C21 C -0.3131(15) 0.0533(13) 0.4830(7) 0.021(3) Uani 1 1 d . U . . .
H21 H -0.3322 0.1491 0.4824 0.025 Uiso 1 1 calc R U . . .
C22 C -0.3966(16) -0.0317(12) 0.5337(8) 0.022(3) Uani 1 1 d . U . . .
H22 H -0.4663 0.0078 0.5707 0.027 Uiso 1 1 calc R U . . .
C23 C -0.3803(18) -0.1700(13) 0.5312(8) 0.026(3) Uani 1 1 d . U . . .
H23 H -0.4430 -0.2268 0.5637 0.032 Uiso 1 1 calc R U . . .
C24 C -0.2713(16) -0.2283(14) 0.4809(8) 0.024(3) Uani 1 1 d . U . . .
H24 H -0.2558 -0.3246 0.4807 0.029 Uiso 1 1 calc R U . . .
C25 C -0.1864(16) -0.1455(12) 0.4314(7) 0.019(2) Uani 1 1 d . U . . .
H25 H -0.1160 -0.1864 0.3953 0.022 Uiso 1 1 calc R U . . .
C30 C -0.2297(14) 0.1208(11) 0.2755(7) 0.016(2) Uani 1 1 d . U . . .
C31 C -0.1719(16) 0.1756(11) 0.2042(7) 0.020(3) Uani 1 1 d . U . . .
H31 H -0.0666 0.2052 0.2021 0.024 Uiso 1 1 calc R U . . .
C32 C -0.2763(17) 0.1861(13) 0.1338(8) 0.023(3) Uani 1 1 d . U . . .
H32 H -0.2396 0.2229 0.0846 0.028 Uiso 1 1 calc R U . . .
C33 C -0.4279(17) 0.1434(13) 0.1373(8) 0.026(3) Uani 1 1 d . U . . .
H33 H -0.4961 0.1490 0.0905 0.031 Uiso 1 1 calc R U . . .
C34 C -0.4814(17) 0.0914(13) 0.2104(8) 0.027(3) Uani 1 1 d . U . . .
H34 H -0.5875 0.0645 0.2132 0.032 Uiso 1 1 calc R U . . .
C35 C -0.3847(16) 0.0784(13) 0.2778(8) 0.026(3) Uani 1 1 d . U . . .
H35 H -0.4231 0.0404 0.3263 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0593(14) -0.0071(12) 0.3331(7) 0.016(2) Uani 1 1 d . U . . .
C41 C 0.1737(15) -0.0467(13) 0.3925(7) 0.018(3) Uani 1 1 d . U . . .
H41 H 0.1745 -0.0078 0.4455 0.022 Uiso 1 1 calc R U . . .
C42 C 0.283(2) -0.1417(15) 0.3729(10) 0.038(4) Uani 1 1 d . U . . .
H42 H 0.3571 -0.1707 0.4139 0.045 Uiso 1 1 calc R U . . .
C43 C 0.291(2) -0.1968(16) 0.2962(9) 0.036(3) Uani 1 1 d . U . . .
H43 H 0.3720 -0.2587 0.2836 0.044 Uiso 1 1 calc R U . . .
C44 C 0.179(2) -0.1607(14) 0.2380(10) 0.037(4) Uani 1 1 d . U . . .
H44 H 0.1788 -0.2024 0.1858 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0655(17) -0.0625(13) 0.2554(8) 0.025(3) Uani 1 1 d . U . . .
H45 H -0.0075 -0.0339 0.2140 0.030 Uiso 1 1 calc R U . . .
C100 C -0.2750(18) 0.7627(15) 0.1892(9) 0.032(3) Uani 1 1 d . U . . .
H10A H -0.3867 0.7511 0.1976 0.048 Uiso 1 1 calc R U . . .
H10B H -0.2598 0.8358 0.1494 0.048 Uiso 1 1 calc R U . . .
H10C H -0.2216 0.7871 0.2409 0.048 Uiso 1 1 calc R U . . .


_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 C17 1.887(13) . ?
Re1 C16 1.901(13) . ?
Re1 C15 1.948(13) . ?
Re1 N1 2.170(11) . ?
Re1 N2 2.182(10) . ?
Re1 P1 2.519(3) . ?
N1 C10 1.349(16) . ?
N1 C7 1.381(15) . ?
N2 C2 1.332(18) . ?
N2 C5 1.394(16) . ?
O15 C15 1.141(15) . ?
O16 C16 1.164(15) . ?
O17 C17 1.175(15) . ?
P1 C20 1.812(12) . ?
P1 C40 1.826(12) . ?
P1 C30 1.835(13) . ?
S1 C6 1.766(13) . ?
S1 C100 1.796(15) . ?
C2 C3 1.407(18) . ?
C3 C4 1.344(19) . ?
C4 C5 1.421(16) . ?
C5 C6 1.397(18) . ?
C6 C7 1.401(16) . ?
C7 C8 1.452(19) . ?
C8 C9 1.375(19) . ?
C9 C10 1.40(2) . ?
C20 C25 1.400(16) . ?
C20 C21 1.403(16) . ?
C21 C22 1.393(16) . ?
C22 C23 1.358(17) . ?
C23 C24 1.393(18) . ?
C24 C25 1.375(17) . ?
C30 C35 1.395(17) . ?
C30 C31 1.396(16) . ?
C31 C32 1.440(19) . ?
C32 C33 1.369(19) . ?
C33 C34 1.398(18) . ?
C34 C35 1.366(19) . ?
C40 C45 1.390(16) . ?
C40 C41 1.413(17) . ?
C41 C42 1.367(19) . ?
C42 C43 1.38(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.404(19) . ?

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
C17 Re1 C16 89.1(5) . . ?
C17 Re1 C15 88.4(5) . . ?
C16 Re1 C15 87.7(6) . . ?
C17 Re1 N1 177.6(4) . . ?
C16 Re1 N1 93.3(5) . . ?
C15 Re1 N1 91.4(5) . . ?
C17 Re1 N2 93.1(4) . . ?
C16 Re1 N2 177.5(6) . . ?
C15 Re1 N2 91.0(5) . . ?
N1 Re1 N2 84.6(4) . . ?
C17 Re1 P1 92.7(4) . . ?
C16 Re1 P1 95.6(4) . . ?
C15 Re1 P1 176.5(4) . . ?
N1 Re1 P1 87.3(3) . . ?
N2 Re1 P1 85.6(3) . . ?
C10 N1 C7 106.6(11) . . ?
C10 N1 Re1 125.7(9) . . ?
C7 N1 Re1 127.6(8) . . ?
C2 N2 C5 107.4(11) . . ?
C2 N2 Re1 124.3(10) . . ?
C5 N2 Re1 127.0(8) . . ?
C20 P1 C40 101.4(5) . . ?
C20 P1 C30 103.0(6) . . ?
C40 P1 C30 104.9(5) . . ?
C20 P1 Re1 117.8(4) . . ?
C40 P1 Re1 113.8(4) . . ?
C30 P1 Re1 114.2(4) . . ?
C6 S1 C100 105.4(7) . . ?
N2 C2 C3 110.1(14) . . ?
C4 C3 C2 107.3(13) . . ?
C3 C4 C5 107.9(11) . . ?
N2 C5 C6 124.6(11) . . ?
N2 C5 C4 107.2(11) . . ?
C6 C5 C4 127.6(12) . . ?
C5 C6 C7 126.2(12) . . ?
C5 C6 S1 114.1(9) . . ?
C7 C6 S1 119.6(10) . . ?
N1 C7 C6 126.4(11) . . ?
N1 C7 C8 108.0(10) . . ?
C6 C7 C8 125.6(12) . . ?
C9 C8 C7 106.9(13) . . ?
C8 C9 C10 106.3(14) . . ?
N1 C10 C9 112.1(12) . . ?
O15 C15 Re1 178.2(12) . . ?
O16 C16 Re1 178.2(12) . . ?
O17 C17 Re1 174.6(10) . . ?
C25 C20 C21 117.3(11) . . ?
C25 C20 P1 122.2(9) . . ?
C21 C20 P1 120.1(9) . . ?
C22 C21 C20 120.1(11) . . ?
C23 C22 C21 121.2(12) . . ?
C22 C23 C24 119.7(13) . . ?
C25 C24 C23 119.6(12) . . ?
C24 C25 C20 121.8(12) . . ?
C35 C30 C31 120.3(12) . . ?
C35 C30 P1 121.7(9) . . ?
C31 C30 P1 118.0(10) . . ?
C30 C31 C32 118.2(12) . . ?
C33 C32 C31 120.5(12) . . ?
C32 C33 C34 119.3(14) . . ?
C35 C34 C33 121.6(14) . . ?
C34 C35 C30 120.1(12) . . ?
C45 C40 C41 118.7(11) . . ?
C45 C40 P1 123.5(10) . . ?
C41 C40 P1 117.7(8) . . ?
C42 C41 C40 119.2(12) . . ?
C41 C42 C43 122.5(16) . . ?
C44 C43 C42 118.9(15) . . ?
C43 C44 C45 120.3(14) . . ?
C40 C45 C44 120.2(14) . . ?

_refine_diff_density_max         2.059
_refine_diff_density_min         -2.324
_refine_diff_density_rms         0.246

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_c2
_database_code_depnum_ccdc_archive 'CCDC 1423379'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.50 H18 N O3 P Re S0.50'
_chemical_formula_weight         619.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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                   10.9320(2)
_cell_length_b                   17.1113(3)
_cell_length_c                   24.1889(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.534(6)
_cell_angle_gamma                90
_cell_volume                     4523.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    36007
_cell_measurement_theta_min      6.6
_cell_measurement_theta_max      71.9

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.842
_shelx_estimated_absorpt_T_min   0.059
_shelx_estimated_absorpt_T_max   0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            49283
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         6.571
_diffrn_reflns_theta_max         72.115
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8654
_reflns_number_gt                7922
_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-13 (Sheldrick, 2013)'

_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)+46.9301P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000200(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8654
_refine_ls_number_parameters     578
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.87074(2) 0.13784(2) 0.98830(2) 0.01700(11) Uani 1 1 d . . . . .
Re2 Re 0.95534(3) 0.34496(2) 0.85858(2) 0.01766(11) Uani 1 1 d . . . . .
S1 S 0.86341(13) 0.24858(11) 0.92204(6) 0.0212(4) Uani 1 1 d . . . . .
P1 P 0.87323(14) 0.23806(11) 1.06341(6) 0.0169(4) Uani 1 1 d . . . . .
P2 P 0.90847(14) 0.25227(11) 0.77996(6) 0.0175(4) Uani 1 1 d . . . . .
O12 O 0.8784(5) 0.0100(3) 0.8984(2) 0.0368(13) Uani 1 1 d . . . . .
O21 O 1.2271(5) 0.3007(4) 0.8732(2) 0.0465(16) Uani 1 1 d . . . . .
O11 O 1.1497(4) 0.1207(4) 1.0044(2) 0.0356(14) Uani 1 1 d . . . . .
C12 C 0.8728(6) 0.0591(4) 0.9300(3) 0.0203(14) Uani 1 1 d . U . . .
O20 O 1.0088(6) 0.4668(4) 0.9498(2) 0.0507(17) Uani 1 1 d . . . . .
N1 N 0.6771(5) 0.1557(3) 0.9731(2) 0.0221(13) Uani 1 1 d . . . . .
N2 N 0.7642(5) 0.3746(3) 0.8547(2) 0.0186(12) Uani 1 1 d . . . . .
O10 O 0.8149(6) 0.0104(4) 1.0724(2) 0.0420(15) Uani 1 1 d . . . . .
C53 C 0.6288(6) 0.2181(4) 0.9415(2) 0.0206(15) Uani 1 1 d . . . . .
C76 C 0.9835(7) 0.3861(5) 0.6449(3) 0.0327(18) Uani 1 1 d . . . . .
H76 H 1.0483 0.4194 0.6342 0.039 Uiso 1 1 calc R U . . .
C33 C 0.8811(7) 0.1402(5) 1.2414(3) 0.0291(18) Uani 1 1 d . . . . .
H33 H 0.8850 0.1204 1.2781 0.035 Uiso 1 1 calc R U . . .
C42 C 1.0096(6) 0.2998(4) 1.0707(3) 0.0203(14) Uani 1 1 d . . . . .
C38 C 0.5315(6) 0.3346(5) 1.0604(3) 0.0264(16) Uani 1 1 d . . . . .
H38 H 0.4503 0.3167 1.0654 0.032 Uiso 1 1 calc R U . . .
C67 C 1.0898(6) 0.1470(4) 0.8147(3) 0.0258(16) Uani 1 1 d . . . . .
H67 H 1.0725 0.1644 0.8510 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7917(6) 0.2282(5) 1.1735(3) 0.0266(17) Uani 1 1 d . . . . .
H35 H 0.7353 0.2688 1.1645 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8679(6) 0.1977(4) 1.1332(2) 0.0154(13) Uani 1 1 d . . . . .
C66 C 1.0256(6) 0.1786(4) 0.7691(3) 0.0204(14) Uani 1 1 d . . . . .
C39 C 0.5534(7) 0.4126(5) 1.0474(3) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.4868 0.4481 1.0440 0.045 Uiso 1 1 calc R U . . .
O22 O 1.0330(5) 0.4816(4) 0.7864(2) 0.0439(15) Uani 1 1 d . . . . .
C32 C 0.9581(7) 0.1103(5) 1.2018(3) 0.0305(18) Uani 1 1 d . . . . .
H32 H 1.0149 0.0702 1.2113 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0907(6) 0.3082(4) 1.0274(3) 0.0222(14) Uani 1 1 d . U . . .
H43 H 1.0769 0.2809 0.9936 0.027 Uiso 1 1 calc R U . . .
C50 C 0.5815(6) 0.1124(5) 0.9880(3) 0.0272(16) Uani 1 1 d . U . . .
H50 H 0.5871 0.0671 1.0106 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6709(7) 0.4385(5) 1.0396(3) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.6856 0.4916 1.0304 0.046 Uiso 1 1 calc R U . . .
C73 C 0.7940(7) 0.2885(5) 0.6762(3) 0.0322(18) Uani 1 1 d . . . . .
H73 H 0.7296 0.2543 0.6860 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0452(6) 0.1276(4) 0.9982(3) 0.0201(14) Uani 1 1 d . U . . .
C36 C 0.7489(6) 0.3086(4) 1.0589(2) 0.0194(14) Uani 1 1 d . . . . .
C57 C 0.5858(7) 0.4404(5) 0.8438(3) 0.0304(17) Uani 1 1 d . . . . .
H57 H 0.5282 0.4784 0.8311 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4710(6) 0.1431(6) 0.9654(3) 0.040(2) Uani 1 1 d . . . . .
H51 H 0.3914 0.1220 0.9693 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7086(5) 0.2705(4) 0.9168(2) 0.0202(15) Uani 1 1 d . . . . .
C46 C 1.1345(7) 0.3851(5) 1.1270(3) 0.0334(19) Uani 1 1 d . . . . .
H46 H 1.1503 0.4100 1.1615 0.040 Uiso 1 1 calc R U . . .
C72 C 0.8937(6) 0.2999(4) 0.7123(2) 0.0214(15) Uani 1 1 d . . . . .
C71 C 1.0518(6) 0.1508(4) 0.7164(3) 0.0256(16) Uani 1 1 d . . . . .
H71 H 1.0082 0.1709 0.6850 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0342(7) 0.3387(5) 1.1205(3) 0.0308(18) Uani 1 1 d . . . . .
H47 H 0.9801 0.3326 1.1502 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8411(7) 0.0571(5) 1.0414(3) 0.0262(16) Uani 1 1 d . U . . .
C34 C 0.7999(6) 0.1982(5) 1.2275(3) 0.0289(17) Uani 1 1 d . . . . .
H34 H 0.7479 0.2185 1.2549 0.035 Uiso 1 1 calc R U . . .
C62 C 0.5494(6) 0.1852(5) 0.7930(3) 0.0337(19) Uani 1 1 d . . . . .
H62 H 0.4715 0.2098 0.7922 0.040 Uiso 1 1 calc R U . . .
C65 C 0.7756(6) 0.1134(5) 0.7941(3) 0.0284(17) Uani 1 1 d . . . . .
H65 H 0.8530 0.0883 0.7938 0.034 Uiso 1 1 calc R U . . .
C52 C 0.5003(6) 0.2085(5) 0.9371(3) 0.0287(17) Uani 1 1 d . . . . .
H52 H 0.4446 0.2420 0.9177 0.034 Uiso 1 1 calc R U . . .
C77 C 0.9895(7) 0.3476(4) 0.6961(3) 0.0266(16) Uani 1 1 d . . . . .
H77 H 1.0593 0.3541 0.7199 0.032 Uiso 1 1 calc R U . . .
C37 C 0.6292(6) 0.2832(5) 1.0658(3) 0.0244(16) Uani 1 1 d . . . . .
H37 H 0.6143 0.2299 1.0745 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7687(6) 0.3856(4) 1.0453(3) 0.0269(16) Uani 1 1 d . . . . .
H41 H 0.8498 0.4033 1.0398 0.032 Uiso 1 1 calc R U . . .
C60 C 0.7688(6) 0.1943(4) 0.7857(2) 0.0198(14) Uani 1 1 d . . . . .
C75 C 0.8831(8) 0.3753(5) 0.6104(3) 0.038(2) Uani 1 1 d . . . . .
H75 H 0.8785 0.4012 0.5756 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9515(6) 0.1395(4) 1.1484(3) 0.0217(15) Uani 1 1 d . . . . .
H31 H 1.0050 0.1194 1.1215 0.026 Uiso 1 1 calc R U . . .
C64 C 0.6719(7) 0.0695(5) 0.8027(3) 0.0341(19) Uani 1 1 d . . . . .
H64 H 0.6787 0.0149 0.8091 0.041 Uiso 1 1 calc R U . . .
C58 C 0.7077(7) 0.4342(4) 0.8292(3) 0.0268(16) Uani 1 1 d . . . . .
H58 H 0.7462 0.4684 0.8040 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9843(7) 0.4202(5) 0.9179(3) 0.0277(16) Uani 1 1 d . U . . .
C61 C 0.6547(6) 0.2294(5) 0.7851(3) 0.0274(17) Uani 1 1 d . . . . .
H61 H 0.6480 0.2841 0.7793 0.033 Uiso 1 1 calc R U . . .
C55 C 0.6759(6) 0.3383(4) 0.8868(3) 0.0191(14) Uani 1 1 d . . . . .
C70 C 1.1408(7) 0.0941(5) 0.7095(3) 0.0329(18) Uani 1 1 d . . . . .
H70 H 1.1571 0.0751 0.6735 0.039 Uiso 1 1 calc R U . . .
C74 C 0.7895(8) 0.3275(6) 0.6258(3) 0.039(2) Uani 1 1 d . . . . .
H74 H 0.7203 0.3209 0.6017 0.047 Uiso 1 1 calc R U . . .
C44 C 1.1917(6) 0.3571(4) 1.0343(3) 0.0284(17) Uani 1 1 d . . . . .
H44 H 1.2460 0.3635 1.0046 0.034 Uiso 1 1 calc R U . . .
C69 C 1.2059(7) 0.0653(5) 0.7548(4) 0.040(2) Uani 1 1 d . . . . .
H69 H 1.2695 0.0283 0.7499 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5582(7) 0.1048(5) 0.8022(3) 0.037(2) Uani 1 1 d . . . . .
H63 H 0.4867 0.0747 0.8080 0.045 Uiso 1 1 calc R U . . .
C56 C 0.5656(6) 0.3800(5) 0.8803(3) 0.0320(19) Uani 1 1 d . . . . .
H56 H 0.4909 0.3687 0.8979 0.038 Uiso 1 1 calc R U . . .
C45 C 1.2147(6) 0.3969(5) 1.0838(3) 0.0319(18) Uani 1 1 d . . . . .
H45 H 1.2829 0.4310 1.0880 0.038 Uiso 1 1 calc R U . . .
C68 C 1.1785(7) 0.0903(5) 0.8072(3) 0.039(2) Uani 1 1 d . . . . .
H68 H 1.2207 0.0686 0.8384 0.047 Uiso 1 1 calc R U . . .
C22 C 1.0024(7) 0.4287(5) 0.8115(3) 0.0295(17) Uani 1 1 d . U . . .
C21 C 1.1234(6) 0.3149(5) 0.8670(3) 0.0235(15) Uani 1 1 d . U . . .


_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 C10 1.920(8) . ?
Re1 C11 1.924(7) . ?
Re1 C12 1.950(7) . ?
Re1 N1 2.160(6) . ?
Re1 S1 2.4817(17) . ?
Re1 P1 2.4979(17) . ?
Re2 C21 1.914(7) . ?
Re2 C22 1.910(8) . ?
Re2 C20 1.947(8) . ?
Re2 N2 2.150(6) . ?
Re2 S1 2.4836(17) . ?
Re2 P2 2.5184(17) . ?
S1 C54 1.735(6) . ?
P1 C36 1.819(7) . ?
P1 C30 1.827(6) . ?
P1 C42 1.832(7) . ?
P2 C66 1.821(7) . ?
P2 C60 1.830(7) . ?
P2 C72 1.831(6) . ?
O12 C12 1.141(8) . ?
O21 C21 1.165(8) . ?
O11 C11 1.154(8) . ?
O20 C20 1.137(9) . ?
N1 C50 1.339(9) . ?
N1 C53 1.409(8) . ?
N2 C58 1.336(9) . ?
N2 C55 1.400(8) . ?
O10 C10 1.137(9) . ?
C53 C54 1.396(9) . ?
C53 C52 1.415(9) . ?
C76 C75 1.374(11) . ?
C76 C77 1.403(10) . ?
C76 H76 0.9500 . ?
C33 C34 1.367(10) . ?
C33 C32 1.390(10) . ?
C33 H33 0.9500 . ?
C42 C47 1.395(9) . ?
C42 C43 1.397(9) . ?
C38 C39 1.393(11) . ?
C38 C37 1.388(10) . ?
C38 H38 0.9500 . ?
C67 C68 1.386(10) . ?
C67 C66 1.402(9) . ?
C67 H67 0.9500 . ?
C35 C30 1.400(9) . ?
C35 C34 1.405(9) . ?
C35 H35 0.9500 . ?
C30 C31 1.395(9) . ?
C66 C71 1.395(9) . ?
C39 C40 1.377(11) . ?
C39 H39 0.9500 . ?
O22 C22 1.145(9) . ?
C32 C31 1.385(9) . ?
C32 H32 0.9500 . ?
C43 C44 1.392(9) . ?
C43 H43 0.9500 . ?
C50 C51 1.413(10) . ?
C50 H50 0.9500 . ?
C40 C41 1.405(10) . ?
C40 H40 0.9500 . ?
C73 C74 1.390(10) . ?
C73 C72 1.392(9) . ?
C73 H73 0.9500 . ?
C36 C41 1.376(10) . ?
C36 C37 1.393(9) . ?
C57 C56 1.382(11) . ?
C57 C58 1.391(10) . ?
C57 H57 0.9500 . ?
C51 C52 1.355(11) . ?
C51 H51 0.9500 . ?
C54 C55 1.409(10) . ?
C46 C47 1.360(11) . ?
C46 C45 1.395(11) . ?
C46 H46 0.9500 . ?
C72 C77 1.392(10) . ?
C71 C70 1.388(10) . ?
C71 H71 0.9500 . ?
C47 H47 0.9500 . ?
C34 H34 0.9500 . ?
C62 C61 1.394(10) . ?
C62 C63 1.396(12) . ?
C62 H62 0.9500 . ?
C65 C64 1.381(10) . ?
C65 C60 1.400(10) . ?
C65 H65 0.9500 . ?
C52 H52 0.9500 . ?
C77 H77 0.9500 . ?
C37 H37 0.9500 . ?
C41 H41 0.9500 . ?
C60 C61 1.384(10) . ?
C75 C74 1.370(12) . ?
C75 H75 0.9500 . ?
C31 H31 0.9500 . ?
C64 C63 1.382(11) . ?
C64 H64 0.9500 . ?
C58 H58 0.9500 . ?
C61 H61 0.9500 . ?
C55 C56 1.406(9) . ?
C70 C69 1.382(11) . ?
C70 H70 0.9500 . ?
C74 H74 0.9500 . ?
C44 C45 1.395(11) . ?
C44 H44 0.9500 . ?
C69 C68 1.377(12) . ?
C69 H69 0.9500 . ?
C63 H63 0.9500 . ?
C56 H56 0.9500 . ?
C45 H45 0.9500 . ?
C68 H68 0.9500 . ?

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
C10 Re1 C11 92.0(3) . . ?
C10 Re1 C12 89.5(3) . . ?
C11 Re1 C12 89.8(3) . . ?
C10 Re1 N1 91.9(3) . . ?
C11 Re1 N1 176.1(3) . . ?
C12 Re1 N1 90.3(2) . . ?
C10 Re1 S1 168.1(2) . . ?
C11 Re1 S1 99.5(2) . . ?
C12 Re1 S1 93.5(2) . . ?
N1 Re1 S1 76.56(16) . . ?
C10 Re1 P1 90.4(2) . . ?
C11 Re1 P1 88.9(2) . . ?
C12 Re1 P1 178.69(19) . . ?
N1 Re1 P1 91.03(16) . . ?
S1 Re1 P1 86.85(6) . . ?
C21 Re2 C22 89.5(3) . . ?
C21 Re2 C20 87.9(3) . . ?
C22 Re2 C20 84.4(3) . . ?
C21 Re2 N2 175.9(2) . . ?
C22 Re2 N2 94.3(3) . . ?
C20 Re2 N2 90.8(3) . . ?
C21 Re2 S1 99.2(2) . . ?
C22 Re2 S1 170.7(2) . . ?
C20 Re2 S1 92.5(2) . . ?
N2 Re2 S1 76.95(15) . . ?
C21 Re2 P2 94.9(2) . . ?
C22 Re2 P2 94.3(2) . . ?
C20 Re2 P2 176.9(2) . . ?
N2 Re2 P2 86.44(15) . . ?
S1 Re2 P2 88.34(6) . . ?
C54 S1 Re2 102.8(2) . . ?
C54 S1 Re1 103.1(2) . . ?
Re2 S1 Re1 154.10(7) . . ?
C36 P1 C30 105.3(3) . . ?
C36 P1 C42 103.2(3) . . ?
C30 P1 C42 100.1(3) . . ?
C36 P1 Re1 114.7(2) . . ?
C30 P1 Re1 114.4(2) . . ?
C42 P1 Re1 117.3(2) . . ?
C66 P2 C60 103.1(3) . . ?
C66 P2 C72 103.0(3) . . ?
C60 P2 C72 104.8(3) . . ?
C66 P2 Re2 114.6(2) . . ?
C60 P2 Re2 116.0(2) . . ?
C72 P2 Re2 113.9(2) . . ?
O12 C12 Re1 175.4(6) . . ?
C50 N1 C53 106.3(6) . . ?
C50 N1 Re1 130.2(5) . . ?
C53 N1 Re1 123.5(4) . . ?
C58 N2 C55 106.2(6) . . ?
C58 N2 Re2 129.6(5) . . ?
C55 N2 Re2 123.7(4) . . ?
C54 C53 N1 119.3(6) . . ?
C54 C53 C52 132.3(6) . . ?
N1 C53 C52 108.1(6) . . ?
C75 C76 C77 119.5(8) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C47 C42 C43 119.1(6) . . ?
C47 C42 P1 119.7(5) . . ?
C43 C42 P1 121.2(5) . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C68 C67 C66 120.3(7) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C30 C35 C34 119.1(7) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C30 C35 118.8(6) . . ?
C31 C30 P1 118.4(5) . . ?
C35 C30 P1 122.5(5) . . ?
C71 C66 C67 118.5(6) . . ?
C71 C66 P2 122.0(5) . . ?
C67 C66 P2 119.5(5) . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C31 C32 C33 119.5(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C42 C43 C44 119.4(7) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
N1 C50 C51 110.9(7) . . ?
N1 C50 H50 124.6 . . ?
C51 C50 H50 124.6 . . ?
C39 C40 C41 119.2(8) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C74 C73 C72 119.5(8) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
O11 C11 Re1 179.3(7) . . ?
C41 C36 C37 118.8(6) . . ?
C41 C36 P1 121.9(5) . . ?
C37 C36 P1 119.2(6) . . ?
C56 C57 C58 106.0(7) . . ?
C56 C57 H57 127.0 . . ?
C58 C57 H57 127.0 . . ?
C52 C51 C50 106.9(6) . . ?
C52 C51 H51 126.5 . . ?
C50 C51 H51 126.5 . . ?
C53 C54 C55 126.5(6) . . ?
C53 C54 S1 116.8(5) . . ?
C55 C54 S1 116.7(5) . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C77 C72 C73 119.2(6) . . ?
C77 C72 P2 117.6(5) . . ?
C73 C72 P2 123.2(6) . . ?
C70 C71 C66 120.7(7) . . ?
C70 C71 H71 119.6 . . ?
C66 C71 H71 119.6 . . ?
C46 C47 C42 121.0(7) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
O10 C10 Re1 175.2(7) . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C65 C60 121.3(7) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
C51 C52 C53 107.8(7) . . ?
C51 C52 H52 126.1 . . ?
C53 C52 H52 126.1 . . ?
C72 C77 C76 120.4(7) . . ?
C72 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C38 C37 C36 120.9(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C36 C41 C40 121.1(7) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C61 C60 C65 118.3(6) . . ?
C61 C60 P2 121.2(6) . . ?
C65 C60 P2 120.4(5) . . ?
C74 C75 C76 120.3(7) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C32 C31 C30 121.3(7) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C63 C64 C65 120.1(8) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
N2 C58 C57 112.0(7) . . ?
N2 C58 H58 124.0 . . ?
C57 C58 H58 124.0 . . ?
O20 C20 Re2 174.1(7) . . ?
C60 C61 C62 120.7(8) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
N2 C55 C56 108.3(6) . . ?
N2 C55 C54 118.8(5) . . ?
C56 C55 C54 132.9(7) . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C75 C74 C73 121.1(7) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C45 C44 C43 121.3(7) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C68 C69 C70 120.0(8) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C64 C63 C62 119.4(7) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C57 C56 C55 107.5(7) . . ?
C57 C56 H56 126.3 . . ?
C55 C56 H56 126.3 . . ?
C44 C45 C46 118.0(7) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C69 C68 C67 120.5(8) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
O22 C22 Re2 175.5(7) . . ?
O21 C21 Re2 176.2(7) . . ?

_refine_diff_density_max         2.374
_refine_diff_density_min         -2.931
_refine_diff_density_rms         0.215

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_c3
_database_code_depnum_ccdc_archive 'CCDC 1423380'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 N2 O3 P Re S'
_chemical_formula_sum            'C30 H21 N2 O3 P Re S'
_chemical_formula_weight         706.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6593(2)
_cell_length_b                   14.0709(3)
_cell_length_c                   18.5868(13)
_cell_angle_alpha                110.002(8)
_cell_angle_beta                 99.723(7)
_cell_angle_gamma                102.301(7)
_cell_volume                     2700.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5218
_cell_measurement_temperature    123
_cell_measurement_theta_max      71.9
_cell_measurement_theta_min      6.7
_shelx_estimated_absorpt_T_max   0.325
_shelx_estimated_absorpt_T_min   0.063
_exptl_absorpt_coefficient_mu    10.370
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36264
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.083
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         6.675
_diffrn_ambient_temperature      123
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0411
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0411
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0411
scan:
	Number of images: 35
	           Slice: 21.0000 - 196.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0411
scan:
	Number of images: 34
	           Slice: 20.0000 - 190.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0411
scan:
	Number of images: 33
	           Slice: 24.0000 - 189.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0411
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.085956
_diffrn_orient_matrix_UB_12      0.002792
_diffrn_orient_matrix_UB_13      -0.006238
_diffrn_orient_matrix_UB_21      0.029798
_diffrn_orient_matrix_UB_22      0.078933
_diffrn_orient_matrix_UB_23      0.026280
_diffrn_orient_matrix_UB_31      -0.001944
_diffrn_orient_matrix_UB_32      0.004056
_diffrn_orient_matrix_UB_33      -0.052847
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7437
_reflns_number_total             9067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         5.278
_refine_diff_density_min         -5.116
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1128P)²+27.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C9B \\sim C8B \\sim C7B \\sim C6B \\sim N2B \\sim C5B \\sim C4B \\sim C3B \\sim
C2B \\sim C1B \\sim N1B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
H9A \\sim C20B \\sim C21B \\sim C16B \\sim C19B \\sim C18B \\sim C17B: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C20A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim N2A \\sim C4A \\sim N1A \\sim
C1A \\sim C2A \\sim C3A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O3A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O2B)
\\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N1A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(N2B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C25B(H25B), C27B(H27B), C18B(H18B), C17B(H17B), C2B(H2B),
 C26B(H26B), C19A(H19A), C23B(H23B), C18A(H18A), C20A(H20A), C19B(H19B),
 C12B(H12B), C17A(H17A), C1A(H1A), C1B(H1B), C22A(H22A), C9B(H9B), C3B(H3B),
 C23A(H23A), C24B(H24B), C2A(H2A), C8A(H8A), C055(H055), C13A(H13A), C11B(H11B),
  C21B(H21B), C20B(H20B), C26A(H26A), C3A(H3A), C7A(H7A), C13B(H13B),
 C14B(H14B), C14A(H14A), C16A(H16A), C7B(H7B), C15B(H15B), C24A(H24A),
 C11A(H11A), C25A(H25A), C12A(H12A), C9A(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1A Re 0.77862(4) -0.35000(4) 0.48197(3) 0.0252(2) Uani 1 1 d . . . . .
Re1B Re 0.72349(4) 0.31639(4) 0.99873(3) 0.0269(2) Uani 1 1 d . . . . .
S1A S 0.5705(2) -0.4578(2) 0.39828(17) 0.0292(6) Uani 1 1 d . . . . .
S2 S 0.9247(2) 0.4375(2) 1.08896(17) 0.0288(6) Uani 1 1 d . . . . .
P1A P 0.6978(2) -0.1945(2) 0.50447(18) 0.0264(6) Uani 1 1 d . . . . .
P1B P 0.8241(2) 0.1745(2) 0.98207(18) 0.0273(6) Uani 1 1 d . . . . .
N1A N 0.7901(8) -0.3516(7) 0.3616(5) 0.0244(19) Uani 1 1 d . U . . .
N2A N 0.3600(8) -0.5427(7) 0.2600(5) 0.0269(19) Uani 1 1 d . U . . .
N1B N 0.7038(8) 0.3191(6) 1.1186(5) 0.0216(17) Uani 1 1 d . U . . .
N2B N 1.1031(8) 0.5744(7) 1.2458(6) 0.0334(19) Uani 1 1 d . U . . .
O3A O 0.8736(7) -0.5458(6) 0.4544(5) 0.0365(19) Uani 1 1 d . U . . .
O1A O 0.7468(7) -0.3563(6) 0.6471(4) 0.0268(16) Uani 1 1 d . U . . .
O2A O 1.0407(8) -0.2041(7) 0.5627(6) 0.045(2) Uani 1 1 d . U . . .
O2B O 0.4693(8) 0.1573(7) 0.9144(6) 0.048(2) Uani 1 1 d . U . . .
O1B O 0.7580(7) 0.3208(6) 0.8355(5) 0.0353(19) Uani 1 1 d . U . . .
O3B O 0.6203(8) 0.5080(7) 1.0265(5) 0.040(2) Uani 1 1 d . U . . .
C1 C 0.8390(10) -0.4723(9) 0.4610(7) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.7536(11) -0.3540(9) 0.5959(8) 0.034(3) Uani 1 1 d . U . . .
C3 C 0.9413(10) -0.2595(9) 0.5295(7) 0.031(3) Uani 1 1 d . . . . .
C5A C 0.5777(10) -0.4490(8) 0.3105(8) 0.036(3) Uani 1 1 d . U . . .
C16B C 0.8565(10) 0.1509(8) 1.0719(7) 0.033(3) Uani 1 1 d . U . . .
C15A C 0.5523(9) -0.2039(8) 0.5306(6) 0.023(2) Uani 1 1 d . U . . .
C20 C 0.5655(10) 0.2169(9) 0.9484(7) 0.032(3) Uani 1 1 d . U . . .
C6B C 1.0113(10) 0.4949(8) 1.2463(7) 0.029(2) Uani 1 1 d . U . . .
C21 C 0.7498(13) 0.3201(11) 0.8899(9) 0.047(3) Uani 1 1 d . U . . .
C5B C 0.9079(10) 0.4350(9) 1.1777(8) 0.035(2) Uani 1 1 d . U . . .
C22 C 0.6572(10) 0.4356(9) 1.0193(8) 0.036(3) Uani 1 1 d . . . . .
C22B C 0.9687(10) 0.1974(8) 0.9567(6) 0.025(2) Uani 1 1 d . . . . .
C6A C 0.4677(10) -0.4983(8) 0.2474(6) 0.026(2) Uani 1 1 d . U . . .
C8B C 1.1548(11) 0.5677(10) 1.3642(7) 0.034(2) Uani 1 1 d . U . . .
H8B H 1.1978 0.5818 1.4166 0.041 Uiso 1 1 calc R . . . .
C25B C 1.1881(11) 0.2297(10) 0.9117(7) 0.038(3) Uani 1 1 d . . . . .
H25B H 1.2627 0.2411 0.8972 0.046 Uiso 1 1 calc R . . . .
C27B C 1.0338(11) 0.1233(9) 0.9459(7) 0.033(3) Uani 1 1 d . . . . .
H27B H 1.0032 0.0604 0.9537 0.040 Uiso 1 1 calc R . . . .
C18B C 0.9906(12) 0.1838(10) 1.1983(7) 0.036(3) Uani 1 1 d . U . . .
H18B H 1.0704 0.2089 1.2326 0.043 Uiso 1 1 calc R . . . .
C17B C 0.9733(11) 0.1881(9) 1.1232(7) 0.035(3) Uani 1 1 d . U . . .
H17B H 1.0411 0.2165 1.1071 0.042 Uiso 1 1 calc R . . . .
C4A C 0.6871(10) -0.3970(9) 0.3009(7) 0.031(2) Uani 1 1 d . U . . .
C2B C 0.6373(11) 0.3080(9) 1.2168(7) 0.032(2) Uani 1 1 d . U . . .
H2B H 0.5848 0.2884 1.2465 0.039 Uiso 1 1 calc R . . . .
C26B C 1.1418(11) 0.1388(10) 0.9240(8) 0.038(3) Uani 1 1 d . . . . .
H26B H 1.1844 0.0872 0.9173 0.046 Uiso 1 1 calc R . . . .
C19A C 0.3982(10) -0.2843(9) 0.5799(6) 0.028(2) Uani 1 1 d . U . . .
H19A H 0.3637 -0.3402 0.5945 0.034 Uiso 1 1 calc R . . . .
C23B C 1.0169(10) 0.2880(8) 0.9439(6) 0.028(2) Uani 1 1 d . . . . .
H23B H 0.9753 0.3404 0.9511 0.033 Uiso 1 1 calc R . . . .
C18A C 0.3446(11) -0.2049(10) 0.5859(8) 0.041(3) Uani 1 1 d . U . . .
H18A H 0.2735 -0.2058 0.6045 0.049 Uiso 1 1 calc R . . . .
C20A C 0.5013(9) -0.2838(8) 0.5529(6) 0.024(2) Uani 1 1 d . U . . .
H20A H 0.5376 -0.3390 0.5495 0.028 Uiso 1 1 calc R . . . .
C21A C 0.7917(10) -0.0728(9) 0.5875(7) 0.031(3) Uani 1 1 d . . . . .
C19B C 0.8926(11) 0.1434(10) 1.2231(8) 0.039(3) Uani 1 1 d . U . . .
H19B H 0.9046 0.1423 1.2746 0.047 Uiso 1 1 calc R . . . .
C12B C 0.6980(11) -0.1460(10) 0.8459(9) 0.048(4) Uani 1 1 d . . . . .
H12B H 0.7035 -0.2096 0.8515 0.057 Uiso 1 1 calc R . . . .
C10A C 0.6772(10) -0.1567(8) 0.4194(7) 0.031(3) Uani 1 1 d . . . . .
C17A C 0.3948(12) -0.1237(11) 0.5645(8) 0.045(3) Uani 1 1 d . U . . .
H17A H 0.3576 -0.0691 0.5675 0.054 Uiso 1 1 calc R . . . .
C1A C 0.8845(10) -0.3097(9) 0.3456(6) 0.027(2) Uani 1 1 d . U . . .
H1A H 0.9639 -0.2749 0.3803 0.032 Uiso 1 1 calc R . . . .
C1B C 0.6065(10) 0.2787(9) 1.1348(7) 0.031(2) Uani 1 1 d . U . . .
H1B H 0.5296 0.2374 1.0984 0.037 Uiso 1 1 calc R . . . .
C22A C 0.7944(11) 0.0269(9) 0.5874(7) 0.037(3) Uani 1 1 d . . . . .
H22A H 0.7576 0.0343 0.5407 0.044 Uiso 1 1 calc R . . . .
C9B C 1.1892(11) 0.6184(9) 1.3173(7) 0.037(2) Uani 1 1 d . U . . .
H9B H 1.2611 0.6750 1.3318 0.044 Uiso 1 1 calc R . . . .
C3B C 0.7547(10) 0.3691(9) 1.2472(7) 0.031(2) Uani 1 1 d . U . . .
H3B H 0.7992 0.4003 1.3014 0.037 Uiso 1 1 calc R . . . .
C23A C 0.8527(12) 0.1157(10) 0.6580(7) 0.040(3) Uani 1 1 d . . . . .
H23A H 0.8539 0.1837 0.6587 0.049 Uiso 1 1 calc R . . . .
C24B C 1.1243(10) 0.3033(9) 0.9208(7) 0.029(2) Uani 1 1 d . . . . .
H24B H 1.1542 0.3649 0.9112 0.035 Uiso 1 1 calc R . . . .
C2A C 0.8461(11) -0.3261(9) 0.2648(7) 0.035(3) Uani 1 1 d . U . . .
H2A H 0.8960 -0.3049 0.2343 0.042 Uiso 1 1 calc R . . . .
C4B C 0.7978(10) 0.3773(9) 1.1826(7) 0.033(2) Uani 1 1 d . U . . .
C8A C 0.3136(12) -0.5676(11) 0.1347(9) 0.048(3) Uani 1 1 d . U . . .
H8A H 0.2681 -0.5890 0.0815 0.057 Uiso 1 1 calc R . . . .
C10B C 0.7419(10) 0.0443(9) 0.9022(6) 0.029(2) Uani 1 1 d . . . . .
C055 C 0.5653(11) -0.1891(9) 0.3655(8) 0.043(3) Uani 1 1 d . . . . .
H055 H 0.4958 -0.2269 0.3751 0.052 Uiso 1 1 calc R . . . .
C13A C 0.6527(16) -0.1138(11) 0.2827(9) 0.057(4) Uani 1 1 d . . . . .
H13A H 0.6445 -0.0981 0.2366 0.068 Uiso 1 1 calc R . . . .
C11B C 0.7498(11) -0.0489(9) 0.9118(7) 0.035(3) Uani 1 1 d . . . . .
H11B H 0.7893 -0.0466 0.9617 0.042 Uiso 1 1 calc R . . . .
C21B C 0.7586(11) 0.1087(9) 1.0977(7) 0.032(2) Uani 1 1 d . U . . .
H21B H 0.6786 0.0828 1.0635 0.039 Uiso 1 1 calc R . . . .
C20B C 0.7761(12) 0.1042(9) 1.1713(8) 0.039(3) Uani 1 1 d . U . . .
H20B H 0.7086 0.0744 1.1871 0.047 Uiso 1 1 calc R . . . .
C26A C 0.8501(10) -0.0805(9) 0.6569(7) 0.036(3) Uani 1 1 d . . . . .
H26A H 0.8506 -0.1476 0.6577 0.043 Uiso 1 1 calc R . . . .
C3A C 0.7251(10) -0.3774(8) 0.2388(7) 0.027(2) Uani 1 1 d . U . . .
H3A H 0.6749 -0.3967 0.1872 0.033 Uiso 1 1 calc R . . . .
C7A C 0.4378(12) -0.5155(12) 0.1647(8) 0.047(3) Uani 1 1 d . U . . .
H7A H 0.4921 -0.4953 0.1362 0.057 Uiso 1 1 calc R . . . .
C13B C 0.6401(11) -0.1501(10) 0.7742(7) 0.041(3) Uani 1 1 d . . . . .
H13B H 0.6068 -0.2165 0.7305 0.049 Uiso 1 1 calc R . . . .
C14B C 0.6287(11) -0.0572(11) 0.7638(7) 0.040(3) Uani 1 1 d . . . . .
H14B H 0.5889 -0.0590 0.7142 0.048 Uiso 1 1 calc R . . . .
C14A C 0.5521(15) -0.1673(11) 0.2965(8) 0.049(4) Uani 1 1 d . . . . .
H14A H 0.4744 -0.1895 0.2601 0.059 Uiso 1 1 calc R . . . .
C16A C 0.4989(11) -0.1221(10) 0.5390(7) 0.037(3) Uani 1 1 d . U . . .
H16A H 0.5352 -0.0644 0.5269 0.045 Uiso 1 1 calc R . . . .
C7B C 1.0433(11) 0.4907(9) 1.3200(7) 0.032(2) Uani 1 1 d . U . . .
H7B H 0.9972 0.4433 1.3379 0.038 Uiso 1 1 calc R . . . .
C15B C 0.6796(10) 0.0377(10) 0.8310(7) 0.036(3) Uani 1 1 d . . . . .
H15B H 0.6700 0.1010 0.8266 0.043 Uiso 1 1 calc R . . . .
C24A C 0.9075(13) 0.1080(10) 0.7252(9) 0.054(4) Uani 1 1 d . . . . .
H24A H 0.9457 0.1695 0.7725 0.065 Uiso 1 1 calc R . . . .
C11A C 0.7777(11) -0.1049(9) 0.4007(8) 0.039(3) Uani 1 1 d . . . . .
H11A H 0.8565 -0.0849 0.4353 0.046 Uiso 1 1 calc R . . . .
C25A C 0.9066(11) 0.0099(10) 0.7235(7) 0.038(3) Uani 1 1 d . . . . .
H25A H 0.9465 0.0043 0.7702 0.046 Uiso 1 1 calc R . . . .
C12A C 0.7660(12) -0.0824(10) 0.3346(8) 0.039(3) Uani 1 1 d . U . . .
H12A H 0.8354 -0.0454 0.3243 0.047 Uiso 1 1 calc R . . . .
C9A C 0.2683(10) -0.5829(9) 0.1937(7) 0.034(3) Uani 1 1 d . U . . .
H9A H 0.1858 -0.6162 0.1890 0.041 Uiso 1 1 calc R U . . .


_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
Re1A S1A 2.480(3) . ?
Re1A P1A 2.497(3) . ?
Re1A N1A 2.257(9) . ?
Re1A C1 1.939(12) . ?
Re1A C2 2.204(13) . ?
Re1A C3 1.907(11) . ?
Re1B S2 2.496(3) . ?
Re1B P1B 2.481(3) . ?
Re1B N1B 2.266(9) . ?
Re1B C20 1.910(12) . ?
Re1B C21 2.112(15) . ?
Re1B C22 1.941(13) . ?
S1A C5A 1.692(14) . ?
S2 C5B 1.705(14) . ?
P1A C15A 1.834(11) . ?
P1A C21A 1.826(11) . ?
P1A C10A 1.827(12) . ?
P1B C16B 1.805(13) . ?
P1B C22B 1.819(11) . ?
P1B C10B 1.842(11) . ?
N1A C4A 1.359(14) . ?
N1A C1A 1.265(13) . ?
N2A C6A 1.374(13) . ?
N2A C9A 1.343(14) . ?
N1B C1B 1.289(13) . ?
N1B C4B 1.341(14) . ?
N2B C6B 1.378(14) . ?
N2B C9B 1.371(14) . ?
O3A C1 1.164(14) . ?
O1A C2 0.978(13) . ?
O2A C3 1.172(14) . ?
O2B C20 1.166(14) . ?
O1B C21 1.035(15) . ?
O3B C22 1.165(14) . ?
C5A C6A 1.435(16) . ?
C5A C4A 1.402(17) . ?
C16B C17B 1.398(16) . ?
C16B C21B 1.406(16) . ?
C15A C20A 1.380(14) . ?
C15A C16A 1.396(15) . ?
C6B C5B 1.450(16) . ?
C6B C7B 1.382(15) . ?
C5B C4B 1.399(17) . ?
C22B C27B 1.397(15) . ?
C22B C23B 1.395(15) . ?
C6A C7A 1.438(16) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.359(17) . ?
C8B C7B 1.403(16) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.387(17) . ?
C25B C24B 1.380(16) . ?
C27B H27B 0.9500 . ?
C27B C26B 1.384(17) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.399(16) . ?
C18B C19B 1.386(17) . ?
C17B H17B 0.9500 . ?
C4A C3A 1.392(16) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.395(16) . ?
C2B C3B 1.355(16) . ?
C26B H26B 0.9500 . ?
C19A H19A 0.9500 . ?
C19A C18A 1.373(17) . ?
C19A C20A 1.379(14) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.389(15) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.382(18) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.397(16) . ?
C21A C26A 1.405(16) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.397(18) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.408(16) . ?
C12B C13B 1.365(19) . ?
C10A C055 1.381(16) . ?
C10A C11A 1.406(16) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.374(18) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.415(15) . ?
C1B H1B 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.400(16) . ?
C9B H9B 0.9500 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.408(17) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.353(19) . ?
C24B H24B 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.358(16) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.393(18) . ?
C8A C9A 1.355(18) . ?
C10B C11B 1.402(16) . ?
C10B C15B 1.359(16) . ?
C055 H055 0.9500 . ?
C055 C14A 1.409(18) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.37(2) . ?
C13A C12A 1.38(2) . ?
C11B H11B 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C20B 1.373(16) . ?
C20B H20B 0.9500 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.369(17) . ?
C3A H3A 0.9500 . ?
C7A H7A 0.9500 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.414(19) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.402(17) . ?
C14A H14A 0.9500 . ?
C16A H16A 0.9500 . ?
C7B H7B 0.9500 . ?
C15B H15B 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.368(19) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.362(17) . ?
C25A H25A 0.9500 . ?
C12A H12A 0.9500 . ?
C9A H9A 0.9500 . ?

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
S1A Re1A P1A 85.86(9) . . ?
N1A Re1A S1A 78.0(2) . . ?
N1A Re1A P1A 88.7(2) . . ?
C1 Re1A S1A 92.9(3) . . ?
C1 Re1A P1A 178.2(4) . . ?
C1 Re1A N1A 89.8(4) . . ?
C1 Re1A C2 90.8(5) . . ?
C2 Re1A S1A 98.0(3) . . ?
C2 Re1A P1A 90.6(3) . . ?
C2 Re1A N1A 176.0(4) . . ?
C3 Re1A S1A 168.9(3) . . ?
C3 Re1A P1A 91.2(4) . . ?
C3 Re1A N1A 91.3(4) . . ?
C3 Re1A C1 89.8(5) . . ?
C3 Re1A C2 92.6(5) . . ?
P1B Re1B S2 85.19(9) . . ?
N1B Re1B S2 77.9(2) . . ?
N1B Re1B P1B 90.7(2) . . ?
C20 Re1B S2 168.0(4) . . ?
C20 Re1B P1B 92.5(3) . . ?
C20 Re1B N1B 90.4(4) . . ?
C20 Re1B C21 92.4(5) . . ?
C20 Re1B C22 92.1(5) . . ?
C21 Re1B S2 99.3(4) . . ?
C21 Re1B P1B 89.5(4) . . ?
C21 Re1B N1B 177.2(4) . . ?
C22 Re1B S2 89.9(4) . . ?
C22 Re1B P1B 175.0(4) . . ?
C22 Re1B N1B 87.3(4) . . ?
C22 Re1B C21 92.2(5) . . ?
C5A S1A Re1A 101.1(4) . . ?
C5B S2 Re1B 100.8(4) . . ?
C15A P1A Re1A 117.7(3) . . ?
C21A P1A Re1A 115.5(4) . . ?
C21A P1A C15A 99.4(5) . . ?
C21A P1A C10A 104.4(5) . . ?
C10A P1A Re1A 113.5(4) . . ?
C10A P1A C15A 104.5(5) . . ?
C16B P1B Re1B 111.3(4) . . ?
C16B P1B C22B 104.9(5) . . ?
C16B P1B C10B 105.9(5) . . ?
C22B P1B Re1B 116.5(4) . . ?
C22B P1B C10B 99.8(5) . . ?
C10B P1B Re1B 117.1(4) . . ?
C4A N1A Re1A 118.5(7) . . ?
C1A N1A Re1A 125.5(8) . . ?
C1A N1A C4A 115.9(10) . . ?
C9A N2A C6A 111.5(9) . . ?
C1B N1B Re1B 127.1(8) . . ?
C1B N1B C4B 113.9(10) . . ?
C4B N1B Re1B 118.6(7) . . ?
C9B N2B C6B 109.4(10) . . ?
O3A C1 Re1A 174.3(10) . . ?
O1A C2 Re1A 177.0(11) . . ?
O2A C3 Re1A 176.2(10) . . ?
C6A C5A S1A 116.8(9) . . ?
C4A C5A S1A 120.8(9) . . ?
C4A C5A C6A 122.4(12) . . ?
C17B C16B P1B 122.4(9) . . ?
C17B C16B C21B 118.1(12) . . ?
C21B C16B P1B 118.7(9) . . ?
C20A C15A P1A 121.1(8) . . ?
C20A C15A C16A 118.0(10) . . ?
C16A C15A P1A 120.3(8) . . ?
O2B C20 Re1B 176.6(11) . . ?
N2B C6B C5B 120.9(11) . . ?
N2B C6B C7B 106.1(10) . . ?
C7B C6B C5B 133.0(11) . . ?
O1B C21 Re1B 177.1(12) . . ?
C6B C5B S2 117.2(9) . . ?
C4B C5B S2 120.3(9) . . ?
C4B C5B C6B 122.5(12) . . ?
O3B C22 Re1B 174.6(11) . . ?
C27B C22B P1B 121.6(9) . . ?
C23B C22B P1B 121.3(8) . . ?
C23B C22B C27B 117.0(10) . . ?
N2A C6A C5A 121.1(10) . . ?
N2A C6A C7A 104.8(10) . . ?
C5A C6A C7A 134.1(11) . . ?
C9B C8B H8B 126.6 . . ?
C9B C8B C7B 106.7(10) . . ?
C7B C8B H8B 126.6 . . ?
C26B C25B H25B 120.5 . . ?
C24B C25B H25B 120.5 . . ?
C24B C25B C26B 119.1(11) . . ?
C22B C27B H27B 119.1 . . ?
C26B C27B C22B 121.8(11) . . ?
C26B C27B H27B 119.1 . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B H18B 119.6 . . ?
C19B C18B C17B 120.7(11) . . ?
C16B C17B C18B 120.3(11) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
N1A C4A C5A 121.2(11) . . ?
N1A C4A C3A 103.1(10) . . ?
C3A C4A C5A 135.7(11) . . ?
C1B C2B H2B 125.6 . . ?
C3B C2B H2B 125.6 . . ?
C3B C2B C1B 108.7(10) . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B C25B 120.2(11) . . ?
C27B C26B H26B 119.9 . . ?
C18A C19A H19A 119.6 . . ?
C18A C19A C20A 120.8(11) . . ?
C20A C19A H19A 119.6 . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B C22B 121.4(10) . . ?
C24B C23B H23B 119.3 . . ?
C19A C18A H18A 120.3 . . ?
C19A C18A C17A 119.5(12) . . ?
C17A C18A H18A 120.3 . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A C15A 120.6(10) . . ?
C19A C20A H20A 119.7 . . ?
C22A C21A P1A 121.9(9) . . ?
C22A C21A C26A 119.4(10) . . ?
C26A C21A P1A 118.2(9) . . ?
C18B C19B H19B 120.4 . . ?
C18B C19B C20B 119.1(12) . . ?
C20B C19B H19B 120.4 . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C13B C12B C11B 121.1(13) . . ?
C055 C10A P1A 121.8(10) . . ?
C055 C10A C11A 116.9(12) . . ?
C11A C10A P1A 120.8(9) . . ?
C18A C17A H17A 120.1 . . ?
C16A C17A C18A 119.7(12) . . ?
C16A C17A H17A 120.1 . . ?
N1A C1A H1A 127.5 . . ?
N1A C1A C2A 105.0(10) . . ?
C2A C1A H1A 127.5 . . ?
N1B C1B C2B 105.8(10) . . ?
N1B C1B H1B 127.1 . . ?
C2B C1B H1B 127.1 . . ?
C21A C22A H22A 120.9 . . ?
C21A C22A C23A 118.2(11) . . ?
C23A C22A H22A 120.9 . . ?
N2B C9B H9B 125.6 . . ?
C8B C9B N2B 108.8(11) . . ?
C8B C9B H9B 125.6 . . ?
C2B C3B H3B 126.7 . . ?
C2B C3B C4B 106.6(10) . . ?
C4B C3B H3B 126.7 . . ?
C22A C23A H23A 118.8 . . ?
C24A C23A C22A 122.4(12) . . ?
C24A C23A H23A 118.8 . . ?
C25B C24B C23B 120.5(11) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C1A C2A H2A 126.2 . . ?
C3A C2A C1A 107.6(10) . . ?
C3A C2A H2A 126.2 . . ?
N1B C4B C5B 122.4(11) . . ?
N1B C4B C3B 104.9(10) . . ?
C5B C4B C3B 132.6(11) . . ?
C7A C8A H8A 125.5 . . ?
C9A C8A H8A 125.5 . . ?
C9A C8A C7A 109.0(12) . . ?
C11B C10B P1B 120.6(8) . . ?
C15B C10B P1B 120.1(9) . . ?
C15B C10B C11B 119.1(10) . . ?
C10A C055 H055 119.3 . . ?
C10A C055 C14A 121.5(13) . . ?
C14A C055 H055 119.3 . . ?
C14A C13A H13A 119.5 . . ?
C14A C13A C12A 121.0(13) . . ?
C12A C13A H13A 119.5 . . ?
C12B C11B H11B 120.7 . . ?
C10B C11B C12B 118.7(11) . . ?
C10B C11B H11B 120.7 . . ?
C16B C21B H21B 119.3 . . ?
C20B C21B C16B 121.4(11) . . ?
C20B C21B H21B 119.3 . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B C19B 120.3(12) . . ?
C21B C20B H20B 119.8 . . ?
C21A C26A H26A 120.4 . . ?
C25A C26A C21A 119.1(11) . . ?
C25A C26A H26A 120.4 . . ?
C4A C3A H3A 125.8 . . ?
C2A C3A C4A 108.3(10) . . ?
C2A C3A H3A 125.8 . . ?
C6A C7A H7A 126.7 . . ?
C8A C7A C6A 106.5(11) . . ?
C8A C7A H7A 126.7 . . ?
C12B C13B H13B 119.4 . . ?
C12B C13B C14B 121.1(11) . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B H14B 121.9 . . ?
C15B C14B C13B 116.2(11) . . ?
C15B C14B H14B 121.9 . . ?
C055 C14A H14A 120.5 . . ?
C13A C14A C055 118.9(13) . . ?
C13A C14A H14A 120.5 . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A C15A 121.3(11) . . ?
C17A C16A H16A 119.4 . . ?
C6B C7B C8B 109.0(10) . . ?
C6B C7B H7B 125.5 . . ?
C8B C7B H7B 125.5 . . ?
C10B C15B C14B 123.7(12) . . ?
C10B C15B H15B 118.1 . . ?
C14B C15B H15B 118.1 . . ?
C23A C24A H24A 120.7 . . ?
C23A C24A C25A 118.6(12) . . ?
C25A C24A H24A 120.7 . . ?
C10A C11A H11A 118.9 . . ?
C12A C11A C10A 122.2(11) . . ?
C12A C11A H11A 118.9 . . ?
C26A C25A H25A 118.8 . . ?
C24A C25A C26A 122.3(12) . . ?
C24A C25A H25A 118.8 . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A C13A 119.5(13) . . ?
C11A C12A H12A 120.3 . . ?
N2A C9A C8A 108.2(11) . . ?
N2A C9A H9A 125.9 . . ?
C8A C9A H9A 125.9 . . ?

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
Re1A S1A C5A C6A -176.3(7) . . . . ?
Re1A S1A C5A C4A 4.5(9) . . . . ?
Re1A P1A C15A C20A 12.9(10) . . . . ?
Re1A P1A C15A C16A -176.0(8) . . . . ?
Re1A P1A C21A C22A 149.8(9) . . . . ?
Re1A P1A C21A C26A -38.3(11) . . . . ?
Re1A P1A C10A C055 97.5(10) . . . . ?
Re1A P1A C10A C11A -74.2(9) . . . . ?
Re1A N1A C4A C5A -4.9(14) . . . . ?
Re1A N1A C4A C3A 175.9(6) . . . . ?
Re1A N1A C1A C2A -176.9(7) . . . . ?
Re1B S2 C5B C6B 177.7(8) . . . . ?
Re1B S2 C5B C4B -2.5(9) . . . . ?
Re1B P1B C16B C17B -103.1(9) . . . . ?
Re1B P1B C16B C21B 66.5(9) . . . . ?
Re1B P1B C22B C27B 180.0(8) . . . . ?
Re1B P1B C22B C23B -2.8(10) . . . . ?
Re1B P1B C10B C11B -145.0(9) . . . . ?
Re1B P1B C10B C15B 39.6(11) . . . . ?
Re1B N1B C1B C2B -175.3(7) . . . . ?
Re1B N1B C4B C5B -0.9(14) . . . . ?
Re1B N1B C4B C3B 175.8(7) . . . . ?
S1A C5A C6A N2A 5.1(14) . . . . ?
S1A C5A C6A C7A -174.5(12) . . . . ?
S1A C5A C4A N1A -0.4(15) . . . . ?
S1A C5A C4A C3A 178.4(11) . . . . ?
S2 C5B C4B N1B 2.5(15) . . . . ?
S2 C5B C4B C3B -173.0(10) . . . . ?
P1A C15A C20A C19A 173.6(8) . . . . ?
P1A C15A C16A C17A -174.9(10) . . . . ?
P1A C21A C22A C23A 169.9(10) . . . . ?
P1A C21A C26A C25A -170.8(9) . . . . ?
P1A C10A C055 C14A -174.5(9) . . . . ?
P1A C10A C11A C12A 175.3(9) . . . . ?
P1B C16B C17B C18B 169.1(9) . . . . ?
P1B C16B C21B C20B -169.7(9) . . . . ?
P1B C22B C27B C26B 177.8(9) . . . . ?
P1B C22B C23B C24B -176.9(8) . . . . ?
P1B C10B C11B C12B -172.2(9) . . . . ?
P1B C10B C15B C14B 171.0(9) . . . . ?
N1A C4A C3A C2A 1.9(12) . . . . ?
N1A C1A C2A C3A 1.1(13) . . . . ?
N2A C6A C7A C8A 1.0(14) . . . . ?
N2B C6B C5B S2 19.3(14) . . . . ?
N2B C6B C5B C4B -160.4(10) . . . . ?
N2B C6B C7B C8B -0.1(13) . . . . ?
C5A C6A C7A C8A -179.3(12) . . . . ?
C5A C4A C3A C2A -177.0(13) . . . . ?
C16B P1B C22B C27B 56.4(10) . . . . ?
C16B P1B C22B C23B -126.4(8) . . . . ?
C16B P1B C10B C11B -20.3(11) . . . . ?
C16B P1B C10B C15B 164.3(10) . . . . ?
C16B C21B C20B C19B 1.0(18) . . . . ?
C15A P1A C21A C22A -83.2(11) . . . . ?
C15A P1A C21A C26A 88.7(10) . . . . ?
C15A P1A C10A C055 -32.0(11) . . . . ?
C15A P1A C10A C11A 156.3(9) . . . . ?
C6B N2B C9B C8B 0.4(14) . . . . ?
C6B C5B C4B N1B -177.7(10) . . . . ?
C6B C5B C4B C3B 7(2) . . . . ?
C5B C6B C7B C8B 179.8(12) . . . . ?
C22B P1B C16B C17B 23.7(11) . . . . ?
C22B P1B C16B C21B -166.8(9) . . . . ?
C22B P1B C10B C11B 88.4(10) . . . . ?
C22B P1B C10B C15B -86.9(10) . . . . ?
C22B C27B C26B C25B -0.4(18) . . . . ?
C22B C23B C24B C25B -1.5(16) . . . . ?
C6A N2A C9A C8A 1.1(14) . . . . ?
C6A C5A C4A N1A -179.5(10) . . . . ?
C6A C5A C4A C3A -1(2) . . . . ?
C27B C22B C23B C24B 0.5(15) . . . . ?
C18B C19B C20B C21B -1.9(18) . . . . ?
C17B C16B C21B C20B 0.3(16) . . . . ?
C17B C18B C19B C20B 1.6(18) . . . . ?
C4A N1A C1A C2A 0.1(13) . . . . ?
C4A C5A C6A N2A -175.8(10) . . . . ?
C4A C5A C6A C7A 5(2) . . . . ?
C2B C3B C4B N1B -1.0(12) . . . . ?
C2B C3B C4B C5B 175.1(12) . . . . ?
C26B C25B C24B C23B 1.6(17) . . . . ?
C19A C18A C17A C16A -1.2(19) . . . . ?
C23B C22B C27B C26B 0.5(16) . . . . ?
C18A C19A C20A C15A -0.6(16) . . . . ?
C18A C17A C16A C15A 3.0(19) . . . . ?
C20A C15A C16A C17A -3.5(17) . . . . ?
C20A C19A C18A C17A 0.0(18) . . . . ?
C21A P1A C15A C20A -112.6(9) . . . . ?
C21A P1A C15A C16A 58.6(10) . . . . ?
C21A P1A C10A C055 -135.8(10) . . . . ?
C21A P1A C10A C11A 52.5(10) . . . . ?
C21A C22A C23A C24A 1(2) . . . . ?
C21A C26A C25A C24A 0(2) . . . . ?
C19B C18B C17B C16B -0.4(18) . . . . ?
C12B C13B C14B C15B -0.2(19) . . . . ?
C10A P1A C15A C20A 139.8(9) . . . . ?
C10A P1A C15A C16A -49.0(10) . . . . ?
C10A P1A C21A C22A 24.4(12) . . . . ?
C10A P1A C21A C26A -163.7(10) . . . . ?
C10A C055 C14A C13A 1(2) . . . . ?
C10A C11A C12A C13A -1.9(19) . . . . ?
C1A N1A C4A C5A 177.9(10) . . . . ?
C1A N1A C4A C3A -1.3(13) . . . . ?
C1A C2A C3A C4A -2.0(13) . . . . ?
C1B N1B C4B C5B -174.4(10) . . . . ?
C1B N1B C4B C3B 2.2(13) . . . . ?
C1B C2B C3B C4B -0.4(13) . . . . ?
C22A C21A C26A C25A 1.3(18) . . . . ?
C22A C23A C24A C25A 1(2) . . . . ?
C9B N2B C6B C5B 179.9(10) . . . . ?
C9B N2B C6B C7B -0.2(13) . . . . ?
C9B C8B C7B C6B 0.4(14) . . . . ?
C3B C2B C1B N1B 1.7(13) . . . . ?
C23A C24A C25A C26A -1(2) . . . . ?
C24B C25B C26B C27B -0.7(18) . . . . ?
C4B N1B C1B C2B -2.4(13) . . . . ?
C10B P1B C16B C17B 128.7(9) . . . . ?
C10B P1B C16B C21B -61.8(10) . . . . ?
C10B P1B C22B C27B -53.0(10) . . . . ?
C10B P1B C22B C23B 124.2(9) . . . . ?
C055 C10A C11A C12A 3.2(17) . . . . ?
C11B C12B C13B C14B -1(2) . . . . ?
C11B C10B C15B C14B -4.5(19) . . . . ?
C21B C16B C17B C18B -0.5(16) . . . . ?
C26A C21A C22A C23A -1.9(19) . . . . ?
C7A C8A C9A N2A -0.4(16) . . . . ?
C13B C12B C11B C10B -0.6(19) . . . . ?
C13B C14B C15B C10B 3.0(19) . . . . ?
C14A C13A C12A C11A 0(2) . . . . ?
C16A C15A C20A C19A 2.2(16) . . . . ?
C7B C6B C5B S2 -160.6(11) . . . . ?
C7B C6B C5B C4B 20(2) . . . . ?
C7B C8B C9B N2B -0.5(14) . . . . ?
C15B C10B C11B C12B 3.1(18) . . . . ?
C11A C10A C055 C14A -2.5(17) . . . . ?
C12A C13A C14A C055 1(2) . . . . ?
C9A N2A C6A C5A 179.0(10) . . . . ?
C9A N2A C6A C7A -1.3(13) . . . . ?
C9A C8A C7A C6A -0.3(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c4
_database_code_depnum_ccdc_archive 'CCDC 1423381'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 N2 O4 P Re'
_chemical_formula_weight         691.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3980(2)
_cell_length_b                   11.0637(4)
_cell_length_c                   12.8148(9)
_cell_angle_alpha                85.658(6)
_cell_angle_beta                 87.797(6)
_cell_angle_gamma                75.893(5)
_cell_volume                     1288.27(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4086
_cell_measurement_theta_min      6.76
_cell_measurement_theta_max      71.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.430
_exptl_absorpt_coefficient_mu    10.146
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.504548
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            17525
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         6.757
_diffrn_reflns_theta_max         72.006
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             4749
_reflns_number_gt                4565
_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'OLEX (Dolomanov, 2003) and SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+21.2946P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00153(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4749
_refine_ls_number_parameters     344
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002

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 0.53477(3) 0.82590(3) 0.84121(2) 0.01855(15) Uani 1 1 d . . . . .
P1 P 0.32279(18) 0.78393(18) 0.74916(13) 0.0193(4) Uani 1 1 d . . . . .
O1 O 0.6518(5) 0.8133(5) 0.6930(4) 0.0210(11) Uani 1 1 d . . . . .
O2 O 0.3698(6) 0.8172(5) 1.0507(4) 0.0326(13) Uani 1 1 d . . . . .
O3 O 0.7935(7) 0.8701(6) 0.9598(5) 0.0403(15) Uani 1 1 d . . . . .
O4 O 0.4056(7) 1.1096(5) 0.8088(5) 0.0346(13) Uani 1 1 d . . . . .
N1 N 0.6419(6) 0.6301(6) 0.8347(4) 0.0186(12) Uani 1 1 d . . . . .
N2 N 0.7838(8) 0.7950(7) 0.5001(5) 0.0332(16) Uani 1 1 d . . . . .
H2 H 0.7593 0.8720 0.5198 0.040 Uiso 1 1 calc R U . . .
C1 C 0.6622(8) 0.5254(7) 0.8985(6) 0.0245(16) Uani 1 1 d . . . . .
H1 H 0.6241 0.5204 0.9680 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7477(8) 0.4256(8) 0.8471(6) 0.0302(18) Uani 1 1 d . . . . .
H2A H 0.7781 0.3414 0.8748 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7801(8) 0.4721(7) 0.7478(6) 0.0249(16) Uani 1 1 d . . . . .
H3 H 0.8352 0.4256 0.6941 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7143(7) 0.6038(7) 0.7418(6) 0.0215(15) Uani 1 1 d . . . . .
C5 C 0.7760(8) 0.6901(8) 0.5625(6) 0.0250(17) Uani 1 1 d . . . . .
C6 C 0.8240(9) 0.5902(9) 0.5020(6) 0.0331(19) Uani 1 1 d . . . . .
H6 H 0.8313 0.5050 0.5236 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8607(9) 0.6373(10) 0.4018(6) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.8969 0.5893 0.3438 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8354(9) 0.7611(10) 0.4029(7) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.8508 0.8165 0.3457 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7136(7) 0.7033(8) 0.6668(6) 0.0235(16) Uani 1 1 d . . . . .
C10 C 0.4321(8) 0.8205(7) 0.9726(6) 0.0248(17) Uani 1 1 d . . . . .
C11 C 0.4527(8) 1.0034(8) 0.8221(6) 0.0256(17) Uani 1 1 d . . . . .
C12 C 0.6999(7) 0.8501(7) 0.9139(5) 0.0183(14) Uani 1 1 d . U . . .
C13 C 0.3590(7) 0.7653(7) 0.6094(5) 0.0180(14) Uani 1 1 d . U . . .
C14 C 0.3920(8) 0.8689(7) 0.5496(6) 0.0236(16) Uani 1 1 d . . . . .
H14 H 0.3913 0.9435 0.5819 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4251(8) 0.8598(9) 0.4437(6) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.4463 0.9294 0.4036 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4280(8) 0.7527(8) 0.3955(6) 0.0304(19) Uani 1 1 d . . . . .
H16 H 0.4517 0.7479 0.3229 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3960(9) 0.6510(8) 0.4538(6) 0.0310(18) Uani 1 1 d . . . . .
H17 H 0.3982 0.5762 0.4214 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3607(9) 0.6596(8) 0.5601(6) 0.0302(18) Uani 1 1 d . . . . .
H18 H 0.3373 0.5903 0.5992 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1541(7) 0.9080(7) 0.7497(6) 0.0208(15) Uani 1 1 d . . . . .
C20 C 0.0566(9) 0.9287(9) 0.6684(7) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.0796 0.8801 0.6093 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0741(9) 1.0192(10) 0.6721(7) 0.044(2) Uani 1 1 d . . . . .
H21 H -0.1397 1.0325 0.6154 0.053 Uiso 1 1 calc R U . . .
C22 C -0.1094(9) 1.0899(9) 0.7574(7) 0.041(2) Uani 1 1 d . . . . .
H22 H -0.1990 1.1522 0.7595 0.049 Uiso 1 1 calc R U . . .
C23 C -0.0147(9) 1.0702(8) 0.8395(7) 0.034(2) Uani 1 1 d . . . . .
H23 H -0.0397 1.1175 0.8992 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1183(8) 0.9806(7) 0.8349(6) 0.0277(17) Uani 1 1 d . . . . .
H24 H 0.1849 0.9692 0.8907 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2593(8) 0.6454(8) 0.7972(6) 0.0251(17) Uani 1 1 d . . . . .
C26 C 0.3545(8) 0.5282(8) 0.7970(6) 0.0262(17) Uani 1 1 d . . . . .
H26 H 0.4530 0.5199 0.7729 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3060(9) 0.4225(7) 0.8319(6) 0.0272(17) Uani 1 1 d . . . . .
H27 H 0.3707 0.3421 0.8294 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1636(10) 0.4344(8) 0.8703(6) 0.0320(19) Uani 1 1 d . . . . .
H28 H 0.1311 0.3622 0.8945 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0694(9) 0.5510(8) 0.8731(6) 0.0311(18) Uani 1 1 d . . . . .
H29 H -0.0280 0.5587 0.8995 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1159(8) 0.6586(8) 0.8375(6) 0.0254(16) Uani 1 1 d . . . . .
H30 H 0.0512 0.7390 0.8406 0.030 Uiso 1 1 calc R U . . .


_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 C10 1.913(7) . ?
Re1 C12 1.924(7) . ?
Re1 C11 1.928(8) . ?
Re1 O1 2.154(5) . ?
Re1 N1 2.161(6) . ?
Re1 P1 2.5081(19) . ?
P1 C19 1.827(7) . ?
P1 C13 1.828(7) . ?
P1 C25 1.833(8) . ?
O1 C9 1.278(9) . ?
O2 C10 1.142(9) . ?
O3 C12 1.149(9) . ?
O4 C11 1.152(10) . ?
N1 C1 1.344(9) . ?
N1 C4 1.363(9) . ?
N2 C8 1.365(11) . ?
N2 C5 1.373(10) . ?
N2 H2 0.8800 . ?
C1 C2 1.392(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.436(10) . ?
C3 H3 0.9500 . ?
C4 C9 1.404(10) . ?
C5 C6 1.373(12) . ?
C5 C9 1.442(10) . ?
C6 C7 1.411(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.332(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C13 C18 1.367(11) . ?
C13 C14 1.420(10) . ?
C14 C15 1.387(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(11) . ?
C19 C24 1.387(11) . ?
C20 C21 1.385(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(11) . ?
C25 C30 1.402(10) . ?
C26 C27 1.393(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
C10 Re1 C12 89.0(3) . . ?
C10 Re1 C11 90.4(3) . . ?
C12 Re1 C11 91.8(3) . . ?
C10 Re1 O1 174.6(3) . . ?
C12 Re1 O1 92.8(2) . . ?
C11 Re1 O1 94.7(2) . . ?
C10 Re1 N1 99.7(3) . . ?
C12 Re1 N1 89.6(3) . . ?
C11 Re1 N1 169.8(3) . . ?
O1 Re1 N1 75.2(2) . . ?
C10 Re1 P1 90.4(3) . . ?
C12 Re1 P1 177.4(2) . . ?
C11 Re1 P1 90.8(2) . . ?
O1 Re1 P1 87.54(14) . . ?
N1 Re1 P1 87.94(16) . . ?
C19 P1 C13 102.4(3) . . ?
C19 P1 C25 102.7(3) . . ?
C13 P1 C25 104.5(3) . . ?
C19 P1 Re1 115.5(3) . . ?
C13 P1 Re1 113.1(2) . . ?
C25 P1 Re1 116.9(2) . . ?
C9 O1 Re1 116.4(4) . . ?
C1 N1 C4 109.6(6) . . ?
C1 N1 Re1 137.8(5) . . ?
C4 N1 Re1 112.6(4) . . ?
C8 N2 C5 109.4(7) . . ?
C8 N2 H2 125.3 . . ?
C5 N2 H2 125.3 . . ?
N1 C1 C2 109.5(7) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
C3 C2 C1 107.1(7) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
C2 C3 C4 106.8(7) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C9 118.0(7) . . ?
N1 C4 C3 106.9(6) . . ?
C9 C4 C3 135.0(7) . . ?
C6 C5 N2 106.6(7) . . ?
C6 C5 C9 133.7(8) . . ?
N2 C5 C9 119.5(7) . . ?
C5 C6 C7 107.6(8) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
C8 C7 C6 107.9(8) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 N2 108.6(8) . . ?
C7 C8 H8 125.7 . . ?
N2 C8 H8 125.7 . . ?
O1 C9 C4 117.3(7) . . ?
O1 C9 C5 117.9(7) . . ?
C4 C9 C5 124.8(8) . . ?
O2 C10 Re1 179.5(8) . . ?
O4 C11 Re1 178.5(7) . . ?
O3 C12 Re1 176.2(7) . . ?
C18 C13 C14 118.6(7) . . ?
C18 C13 P1 125.2(6) . . ?
C14 C13 P1 116.2(6) . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.7(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.5(8) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C24 118.4(7) . . ?
C20 C19 P1 121.5(6) . . ?
C24 C19 P1 120.1(5) . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.3(8) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(8) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.7(8) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 120.0(7) . . ?
C26 C25 P1 120.0(5) . . ?
C30 C25 P1 120.0(6) . . ?
C25 C26 C27 120.1(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 118.9(8) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?

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
C4 N1 C1 C2 -1.2(9) . . . . ?
Re1 N1 C1 C2 -178.3(5) . . . . ?
N1 C1 C2 C3 -0.1(9) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C1 N1 C4 C9 -176.1(6) . . . . ?
Re1 N1 C4 C9 1.7(8) . . . . ?
C1 N1 C4 C3 2.0(8) . . . . ?
Re1 N1 C4 C3 179.9(5) . . . . ?
C2 C3 C4 N1 -2.1(8) . . . . ?
C2 C3 C4 C9 175.7(8) . . . . ?
C8 N2 C5 C6 0.0(9) . . . . ?
C8 N2 C5 C9 -175.3(7) . . . . ?
N2 C5 C6 C7 -0.1(9) . . . . ?
C9 C5 C6 C7 174.3(8) . . . . ?
C5 C6 C7 C8 0.1(10) . . . . ?
C6 C7 C8 N2 -0.1(10) . . . . ?
C5 N2 C8 C7 0.0(10) . . . . ?
Re1 O1 C9 C4 -7.5(8) . . . . ?
Re1 O1 C9 C5 171.8(5) . . . . ?
N1 C4 C9 O1 3.8(10) . . . . ?
C3 C4 C9 O1 -173.7(8) . . . . ?
N1 C4 C9 C5 -175.5(7) . . . . ?
C3 C4 C9 C5 7.0(13) . . . . ?
C6 C5 C9 O1 -165.6(8) . . . . ?
N2 C5 C9 O1 8.2(10) . . . . ?
C6 C5 C9 C4 13.7(13) . . . . ?
N2 C5 C9 C4 -172.6(7) . . . . ?
C19 P1 C13 C18 -116.7(7) . . . . ?
C25 P1 C13 C18 -9.9(7) . . . . ?
Re1 P1 C13 C18 118.3(6) . . . . ?
C19 P1 C13 C14 65.3(6) . . . . ?
C25 P1 C13 C14 172.1(5) . . . . ?
Re1 P1 C13 C14 -59.7(6) . . . . ?
C18 C13 C14 C15 -0.1(11) . . . . ?
P1 C13 C14 C15 178.0(6) . . . . ?
C13 C14 C15 C16 -0.6(11) . . . . ?
C14 C15 C16 C17 0.5(12) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C14 C13 C18 C17 0.9(11) . . . . ?
P1 C13 C18 C17 -177.0(6) . . . . ?
C16 C17 C18 C13 -1.1(12) . . . . ?
C13 P1 C19 C20 26.1(8) . . . . ?
C25 P1 C19 C20 -82.2(7) . . . . ?
Re1 P1 C19 C20 149.4(6) . . . . ?
C13 P1 C19 C24 -156.7(6) . . . . ?
C25 P1 C19 C24 95.1(7) . . . . ?
Re1 P1 C19 C24 -33.3(7) . . . . ?
C24 C19 C20 C21 -0.3(14) . . . . ?
P1 C19 C20 C21 177.0(8) . . . . ?
C19 C20 C21 C22 -0.3(16) . . . . ?
C20 C21 C22 C23 -0.2(16) . . . . ?
C21 C22 C23 C24 1.5(15) . . . . ?
C20 C19 C24 C23 1.6(12) . . . . ?
P1 C19 C24 C23 -175.8(6) . . . . ?
C22 C23 C24 C19 -2.2(13) . . . . ?
C19 P1 C25 C26 172.8(6) . . . . ?
C13 P1 C25 C26 66.2(7) . . . . ?
Re1 P1 C25 C26 -59.6(7) . . . . ?
C19 P1 C25 C30 -9.3(7) . . . . ?
C13 P1 C25 C30 -115.9(6) . . . . ?
Re1 P1 C25 C30 118.3(6) . . . . ?
C30 C25 C26 C27 3.1(11) . . . . ?
P1 C25 C26 C27 -179.0(6) . . . . ?
C25 C26 C27 C28 -2.1(11) . . . . ?
C26 C27 C28 C29 0.5(12) . . . . ?
C27 C28 C29 C30 0.0(12) . . . . ?
C26 C25 C30 C29 -2.6(11) . . . . ?
P1 C25 C30 C29 179.5(6) . . . . ?
C28 C29 C30 C25 1.0(12) . . . . ?

_refine_diff_density_max         2.563
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.229

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_c5
_database_code_depnum_ccdc_archive 'CCDC 1423382'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_date             2015-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_formula_moiety         'C18 H14 N3 O3 Re S'
_chemical_formula_sum            'C18 H14 N3 O3 Re S'
_chemical_formula_weight         538.60
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Re -4.73661 6.09050 28.76210 15.71890 14.55640 5.44174 1.67191 9.09227 0.35050
52.08610 10.4720001221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.2808(3)
_cell_length_b                   14.7769(3)
_cell_length_c                   16.6692(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.575(8)
_cell_angle_gamma                90
_cell_volume                     3754.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21785
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      6.5
_exptl_absorpt_coefficient_mu    13.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.9056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2033.7019
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38685
_diffrn_reflns_theta_full        72.0462
_diffrn_reflns_theta_max         72.05
_diffrn_reflns_theta_min         6.54
_diffrn_ambient_temperature      293
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.9775
_diffrn_measured_fraction_theta_max 0.9775
_diffrn_measurement_details      
;
scan:
	Number of images: 64
	           Slice: 24.0000 - 184.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: -0.1538
scan:
	Number of images: 54
	           Slice: 53.0000 - 188.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: -0.1538
scan:
	Number of images: 72
	           Slice: 20.0000 - 200.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: -0.1538
scan:
	Number of images: 60
	           Slice: 20.0000 - 170.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: -0.1538
scan:
	Number of images: 68
	           Slice: 21.0000 - 191.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: -0.1538
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.040889
_diffrn_orient_matrix_UB_12      -0.028965
_diffrn_orient_matrix_UB_13      -0.053299
_diffrn_orient_matrix_UB_21      -0.041357
_diffrn_orient_matrix_UB_22      0.052126
_diffrn_orient_matrix_UB_23      -0.008403
_diffrn_orient_matrix_UB_31      0.030363
_diffrn_orient_matrix_UB_32      0.031993
_diffrn_orient_matrix_UB_33      -0.034564
_diffrn_radiation_monochromator  Confocal

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6362
_reflns_number_total             7223
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    
'OLEX (Dolomanov, 2003) and SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-13 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.2596
_refine_diff_density_min         -0.8702
_refine_diff_density_rms         0.1142
_refine_ls_d_res_high            0.8103
_refine_ls_d_res_low             6.7734
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0271

_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.0244
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+5.4051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0793
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C126 \\sim C127 \\sim C27 \\sim C26 \\sim S25 \\sim S125 \\sim C19 \\sim C119:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(H27c)=1-FVAR(1)
 Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(H26c)=FVAR(1)
 Sof(C127)=Sof(H12a)=Sof(H12b)=Sof(H12c)=1-FVAR(2)
 Sof(C126)=Sof(H12d)=Sof(H12e)=Sof(H12f)=FVAR(2)
4.a Me refined with riding coordinates:
 C26(H26a,H26b,H26c), C127(H12a,H12b,H12c), C126(H12d,H12e,H12f), C27(H27a,
 H27b,H27c)
4.b Aromatic/amide H refined with riding coordinates:
 C115(H115), C23(H23), C22(H22), C123(H123), C17(H17), C15(H15), C121(H121),
 C122(H122), C116(H116), C117(H117), C13(H13), C109(H109), C113(H113),
 C110(H110), C111(H111), C9(H9), C11(H11), C12(H12), C10(H10), C16(H16),
 C21(H21), C112(H112)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Re10 Re 0.605495(12) 0.513369(13) 0.205552(11) 0.04223(8) Uani 1.000000 . . .
Re1 Re 0.904790(12) 0.672307(13) 0.806558(13) 0.04723(8) Uani 1.000000 . . .
N108 N 0.5928(2) 0.4095(2) 0.2975(2) 0.0468(8) Uani 1.000000 . . .
N124 N 0.6122(2) 0.6058(2) 0.3076(2) 0.0504(9) Uani 1.000000 . . .
O107 O 0.6139(3) 0.6564(2) 0.0754(2) 0.0709(10) Uani 1.000000 . . .
O7 O 0.9027(2) 0.5197(2) 0.9313(2) 0.0663(9) Uani 1.000000 . . .
O3 O 0.9067(3) 0.8077(3) 0.9455(3) 0.0838(12) Uani 1.000000 . . .
C106 C 0.6110(3) 0.6025(3) 0.1246(3) 0.0512(11) Uani 1.000000 . . .
O103 O 0.8052(2) 0.4930(3) 0.2661(3) 0.0950(14) Uani 1.000000 . . .
C6 C 0.9048(3) 0.5764(3) 0.8845(3) 0.0528(11) Uani 1.000000 . . .
C2 C 0.9055(3) 0.7558(3) 0.8937(3) 0.0573(12) Uani 1.000000 . . .
C102 C 0.7293(4) 0.5002(3) 0.2419(4) 0.0607(13) Uani 1.000000 . . .
N114 N 0.4669(2) 0.5267(2) 0.1753(2) 0.0460(8) Uani 1.000000 . . .
O105 O 0.5900(3) 0.3681(3) 0.0698(3) 0.0842(12) Uani 1.000000 . . .
C118 C 0.4217(3) 0.5557(3) 0.2283(3) 0.0525(11) Uani 1.000000 . . .
C115 C 0.4049(3) 0.4968(4) 0.1032(3) 0.0633(14) Uani 1.000000 . . .
H115 H 0.4165(3) 0.4730(4) 0.0566(3) 0.0760(16) Uiso 1.000000 R . .
C104 C 0.5953(3) 0.4234(3) 0.1204(3) 0.0563(11) Uani 1.000000 . . .
N24 N 1.0453(3) 0.6788(2) 0.8451(2) 0.0515(9) Uani 1.000000 . . .
C20 C 1.0972(3) 0.7227(3) 0.8054(3) 0.0537(11) Uani 1.000000 . . .
C23 C 1.1020(3) 0.6409(4) 0.9161(3) 0.0666(14) Uani 1.000000 . . .
H23 H 1.0853(3) 0.6070(4) 0.9548(3) 0.0799(17) Uiso 1.000000 R . .
O5 O 0.7034(2) 0.6695(3) 0.7424(3) 0.0886(14) Uani 1.000000 . . .
C4 C 0.7796(4) 0.6698(3) 0.7669(4) 0.0631(13) Uani 1.000000 . . .
C22 C 1.1892(3) 0.6584(4) 0.9249(4) 0.0772(17) Uani 1.000000 . . .
H22 H 1.2392(3) 0.6394(4) 0.9692(4) 0.093(2) Uiso 1.000000 R . .
C120 C 0.5493(3) 0.6223(3) 0.3450(3) 0.0551(11) Uani 1.000000 . . .
C123 C 0.6860(4) 0.6497(3) 0.3566(3) 0.0696(15) Uani 1.000000 . . .
H123 H 0.7386(4) 0.6504(3) 0.3463(3) 0.0835(18) Uiso 1.000000 R . .
N8 N 0.9130(2) 0.5797(3) 0.7045(2) 0.0517(9) Uani 1.000000 . . .
N14 N 0.9073(3) 0.7731(3) 0.7141(2) 0.0554(10) Uani 1.000000 . . .
S25 S 1.13794(14) 0.81836(16) 0.68514(16) 0.1197(8) Uani 1.000000 . U .
C18 C 0.9765(3) 0.7966(3) 0.6871(3) 0.0549(11) Uani 1.000000 . . .
C19 C 1.0633(3) 0.7718(3) 0.7299(3) 0.0582(12) Uani 1.000000 . U .
C17 C 0.9427(4) 0.8537(4) 0.6145(4) 0.0759(16) Uani 1.000000 . . .
H17 H 0.9744(4) 0.8780(4) 0.5828(4) 0.0911(19) Uiso 1.000000 R . .
C15 C 0.8356(4) 0.8168(4) 0.6618(4) 0.0773(17) Uani 1.000000 . . .
H15 H 0.7803(4) 0.8145(4) 0.6663(4) 0.093(2) Uiso 1.000000 R . .
S125 S 0.39658(14) 0.61927(16) 0.37122(14) 0.1177(7) Uani 1.000000 . U .
C119 C 0.4621(3) 0.5950(3) 0.3082(3) 0.0613(12) Uani 1.000000 . U .
C121 C 0.5886(5) 0.6760(4) 0.4191(4) 0.0776(17) Uani 1.000000 . . .
H121 H 0.5616(5) 0.6954(4) 0.4569(4) 0.093(2) Uiso 1.000000 R . .
C122 C 0.6717(5) 0.6941(4) 0.4255(4) 0.0849(19) Uani 1.000000 . . .
H122 H 0.7121(5) 0.7292(4) 0.4673(4) 0.102(2) Uiso 1.000000 R . .
C116 C 0.3207(4) 0.5059(4) 0.1068(4) 0.0813(18) Uani 1.000000 . . .
H116 H 0.2679(4) 0.4905(4) 0.0641(4) 0.098(2) Uiso 1.000000 R . .
C117 C 0.3310(3) 0.5415(4) 0.1843(4) 0.0794(16) Uani 1.000000 . . .
H117 H 0.2863(3) 0.5544(4) 0.2052(4) 0.095(2) Uiso 1.000000 R . .
C13 C 0.9766(4) 0.5188(4) 0.7183(4) 0.0681(14) Uani 1.000000 . . .
H13 H 1.0185(4) 0.5143(4) 0.7730(4) 0.0817(17) Uiso 1.000000 R . .
C109 C 0.5272(3) 0.3492(3) 0.2748(3) 0.0609(12) Uani 1.000000 . . .
H109 H 0.4848(3) 0.3527(3) 0.2203(3) 0.0730(15) Uiso 1.000000 R . .
C113 C 0.6524(3) 0.4034(4) 0.3762(3) 0.0619(13) Uani 1.000000 . . .
H113 H 0.6979(3) 0.4454(4) 0.3933(3) 0.0743(15) Uiso 1.000000 R . .
C110 C 0.5204(4) 0.2827(4) 0.3290(4) 0.0737(15) Uani 1.000000 . . .
H110 H 0.4736(4) 0.2424(4) 0.3111(4) 0.0885(18) Uiso 1.000000 R . .
C111 C 0.5815(4) 0.2751(4) 0.4089(4) 0.0775(16) Uani 1.000000 . . .
H111 H 0.5777(4) 0.2295(4) 0.4459(4) 0.093(2) Uiso 1.000000 R . .
C9 C 0.8562(4) 0.5859(4) 0.6246(4) 0.0788(16) Uani 1.000000 . . .
H9 H 0.8117(4) 0.6288(4) 0.6124(4) 0.095(2) Uiso 1.000000 R . .
C11 C 0.9247(5) 0.4663(4) 0.5761(4) 0.0880(18) Uani 1.000000 . . .
H11 H 0.9272(5) 0.4264(4) 0.5340(4) 0.106(2) Uiso 1.000000 R . .
C12 C 0.9834(4) 0.4623(4) 0.6554(4) 0.0823(17) Uani 1.000000 . . .
H12 H 1.0293(4) 0.4209(4) 0.6683(4) 0.099(2) Uiso 1.000000 R . .
C10 C 0.8607(5) 0.5309(5) 0.5586(4) 0.100(2) Uani 1.000000 . . .
H10 H 0.8206(5) 0.5380(5) 0.5032(4) 0.120(3) Uiso 1.000000 R . .
C16 C 0.8567(5) 0.8665(4) 0.5995(4) 0.094(2) Uani 1.000000 . . .
H16 H 0.8183(5) 0.9015(4) 0.5560(4) 0.113(3) Uiso 1.000000 R . .
C21 C 1.1862(3) 0.7089(4) 0.8555(4) 0.0741(15) Uani 1.000000 . . .
H21 H 1.2343(3) 0.7304(4) 0.8434(4) 0.0889(18) Uiso 1.000000 R . .
C112 C 0.6490(4) 0.3364(4) 0.4335(3) 0.0773(17) Uani 1.000000 . . .
H112 H 0.6919(4) 0.3333(4) 0.4878(3) 0.093(2) Uiso 1.000000 R . .
C26 C 1.1932(12) 0.7366(10) 0.6671(13) 0.130(6) Uani 0.61(2) . U 2
H26a H 1.2344(12) 0.7597(10) 0.6427(13) 0.195(8) Uiso 0.61(2) R . 2
H26b H 1.2244(12) 0.7061(10) 0.7199(13) 0.195(8) Uiso 0.61(2) R . 2
H26c H 1.1542(12) 0.6948(10) 0.6278(13) 0.195(8) Uiso 0.61(2) R . 2
C127 C 0.4024(17) 0.4975(11) 0.4220(15) 0.121(6) Uani 0.49(2) . U 2
H12a H 0.4608(17) 0.4865(11) 0.4612(15) 0.181(9) Uiso 0.49(2) R . 2
H12b H 0.3619(17) 0.4941(11) 0.4521(15) 0.181(9) Uiso 0.49(2) R . 2
H12c H 0.3873(17) 0.4528(11) 0.3774(15) 0.181(9) Uiso 0.49(2) R . 2
C126 C 0.3359(16) 0.5365(15) 0.3671(15) 0.141(7) Uani 0.51(2) . U 1
H12d H 0.3001(16) 0.5487(15) 0.4010(15) 0.211(10) Uiso 0.51(2) R . 1
H12e H 0.2990(16) 0.5259(15) 0.3087(15) 0.211(10) Uiso 0.51(2) R . 1
H12f H 0.3713(16) 0.4839(15) 0.3892(15) 0.211(10) Uiso 0.51(2) R . 1
C27 C 1.1299(18) 0.7168(16) 0.6044(17) 0.115(7) Uani 0.39(2) . U 1
H27a H 1.0727(18) 0.7165(16) 0.5607(17) 0.173(10) Uiso 0.39(2) R . 1
H27b H 1.1736(18) 0.7244(16) 0.5785(17) 0.173(10) Uiso 0.39(2) R . 1
H27c H 1.1395(18) 0.6606(16) 0.6351(17) 0.173(10) Uiso 0.39(2) R . 1


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
Re10 N108 2.229(4) . ?
Re10 N124 2.154(4) . ?
Re10 C106 1.910(5) . ?
Re10 C102 1.900(5) . ?
Re10 N114 2.141(4) . ?
Re10 C104 1.909(5) . ?
Re1 C6 1.923(5) . ?
Re1 C2 1.904(5) . ?
Re1 N24 2.150(4) . ?
Re1 C4 1.910(5) . ?
Re1 N8 2.224(4) . ?
Re1 N14 2.155(4) . ?
N108 C109 1.339(6) . ?
N108 C113 1.333(5) . ?
N124 C120 1.396(6) . ?
N124 C123 1.357(6) . ?
O107 C106 1.156(5) . ?
O7 C6 1.153(5) . ?
O3 C2 1.149(6) . ?
O103 C102 1.162(6) . ?
N114 C118 1.401(6) . ?
N114 C115 1.345(6) . ?
O105 C104 1.156(6) . ?
C118 C119 1.388(6) . ?
C118 C117 1.415(7) . ?
C115 H115 0.9300 . ?
C115 C116 1.400(8) . ?
N24 C20 1.402(6) . ?
N24 C23 1.340(6) . ?
C20 C19 1.388(6) . ?
C20 C21 1.410(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.401(7) . ?
O5 C4 1.161(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.361(8) . ?
C120 C119 1.394(7) . ?
C120 C121 1.418(7) . ?
C123 H123 0.9300 . ?
C123 C122 1.410(8) . ?
N8 C13 1.329(6) . ?
N8 C9 1.331(6) . ?
N14 C18 1.395(6) . ?
N14 C15 1.351(6) . ?
S25 C19 1.772(5) . ?
S25 C26 1.598(14) . ?
S25 C27 1.99(2) . ?
C18 C19 1.390(6) . ?
C18 C17 1.418(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.346(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(9) . ?
S125 C119 1.777(5) . ?
S125 C127 1.977(17) . ?
S125 C126 1.558(18) . ?
C121 H121 0.9300 . ?
C121 C122 1.347(9) . ?
C122 H122 0.9300 . ?
C116 H116 0.9300 . ?
C116 C117 1.350(8) . ?
C117 H117 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.375(8) . ?
C109 H109 0.9300 . ?
C109 C110 1.364(7) . ?
C113 H113 0.9300 . ?
C113 C112 1.391(7) . ?
C110 H110 0.9300 . ?
C110 C111 1.359(8) . ?
C111 H111 0.9300 . ?
C111 C112 1.371(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.333(8) . ?
C11 C10 1.367(9) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C112 H112 0.9300 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C127 H12a 0.9600 . ?
C127 H12b 0.9600 . ?
C127 H12c 0.9600 . ?
C126 H12d 0.9600 . ?
C126 H12e 0.9600 . ?
C126 H12f 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?

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
N124 Re10 N108 83.41(14) . . ?
C106 Re10 N108 177.50(16) . . ?
C106 Re10 N124 96.81(17) . . ?
C102 Re10 N108 93.14(18) . . ?
C102 Re10 N124 93.4(2) . . ?
C102 Re10 C106 89.3(2) . . ?
N114 Re10 N108 83.15(13) . . ?
N114 Re10 N124 83.36(14) . . ?
N114 Re10 C106 94.40(16) . . ?
N114 Re10 C102 175.33(18) . . ?
C104 Re10 N108 91.50(18) . . ?
C104 Re10 N124 174.70(17) . . ?
C104 Re10 C106 88.2(2) . . ?
C104 Re10 C102 88.3(2) . . ?
C104 Re10 N114 94.59(17) . . ?
C2 Re1 C6 87.9(2) . . ?
N24 Re1 C6 94.77(17) . . ?
N24 Re1 C2 91.31(18) . . ?
C4 Re1 C6 88.1(2) . . ?
C4 Re1 C2 89.7(2) . . ?
C4 Re1 N24 177.00(19) . . ?
N8 Re1 C6 94.45(17) . . ?
N8 Re1 C2 175.76(17) . . ?
N8 Re1 N24 84.98(14) . . ?
N8 Re1 C4 93.86(19) . . ?
N14 Re1 C6 176.11(17) . . ?
N14 Re1 C2 95.84(19) . . ?
N14 Re1 N24 84.11(14) . . ?
N14 Re1 C4 92.99(19) . . ?
N14 Re1 N8 81.76(14) . . ?
C109 N108 Re10 121.5(3) . . ?
C113 N108 Re10 120.7(3) . . ?
C113 N108 C109 117.8(4) . . ?
C120 N124 Re10 128.5(3) . . ?
C123 N124 Re10 124.5(4) . . ?
C123 N124 C120 106.3(4) . . ?
O107 C106 Re10 179.7(4) . . ?
O7 C6 Re1 178.2(4) . . ?
O3 C2 Re1 178.4(5) . . ?
O103 C102 Re10 178.3(5) . . ?
C118 N114 Re10 128.6(3) . . ?
C115 N114 Re10 125.4(4) . . ?
C115 N114 C118 105.5(4) . . ?
C119 C118 N114 123.8(4) . . ?
C117 C118 N114 108.2(4) . . ?
C117 C118 C119 128.0(5) . . ?
H115 C115 N114 124.1(3) . . ?
C116 C115 N114 111.7(5) . . ?
C116 C115 H115 124.1(3) . . ?
O105 C104 Re10 179.0(5) . . ?
C20 N24 Re1 129.3(3) . . ?
C23 N24 Re1 125.1(3) . . ?
C23 N24 C20 105.6(4) . . ?
C19 C20 N24 123.9(4) . . ?
C21 C20 N24 108.5(4) . . ?
C21 C20 C19 127.7(5) . . ?
H23 C23 N24 124.0(3) . . ?
C22 C23 N24 111.9(5) . . ?
C22 C23 H23 124.0(3) . . ?
O5 C4 Re1 179.1(5) . . ?
H22 C22 C23 126.9(3) . . ?
C21 C22 C23 106.2(5) . . ?
C21 C22 H22 126.9(3) . . ?
C119 C120 N124 123.1(4) . . ?
C121 C120 N124 108.1(5) . . ?
C121 C120 C119 128.6(5) . . ?
H123 C123 N124 124.8(3) . . ?
C122 C123 N124 110.3(5) . . ?
C122 C123 H123 124.8(4) . . ?
C13 N8 Re1 122.4(3) . . ?
C9 N8 Re1 121.1(3) . . ?
C9 N8 C13 116.4(5) . . ?
C18 N14 Re1 128.5(3) . . ?
C15 N14 Re1 124.3(4) . . ?
C15 N14 C18 106.6(4) . . ?
C19 C18 N14 124.1(4) . . ?
C17 C18 N14 107.9(5) . . ?
C17 C18 C19 127.9(5) . . ?
S25 C19 C20 118.2(4) . . ?
C18 C19 C20 127.7(4) . . ?
C18 C19 S25 113.9(4) . . ?
H17 C17 C18 126.0(3) . . ?
C16 C17 C18 108.0(5) . . ?
C16 C17 H17 126.0(4) . . ?
H15 C15 N14 124.9(3) . . ?
C16 C15 N14 110.2(6) . . ?
C16 C15 H15 124.9(4) . . ?
C120 C119 C118 127.6(4) . . ?
S125 C119 C118 118.1(4) . . ?
S125 C119 C120 114.2(4) . . ?
H121 C121 C120 125.9(4) . . ?
C122 C121 C120 108.2(5) . . ?
C122 C121 H121 125.9(3) . . ?
C121 C122 C123 107.1(5) . . ?
H122 C122 C123 126.5(4) . . ?
H122 C122 C121 126.5(3) . . ?
H116 C116 C115 126.8(3) . . ?
C117 C116 C115 106.5(5) . . ?
C117 C116 H116 126.8(3) . . ?
C116 C117 C118 108.1(5) . . ?
H117 C117 C118 126.0(3) . . ?
H117 C117 C116 126.0(3) . . ?
H13 C13 N8 118.5(3) . . ?
C12 C13 N8 123.1(5) . . ?
C12 C13 H13 118.5(4) . . ?
H109 C109 N108 118.8(3) . . ?
C110 C109 N108 122.3(5) . . ?
C110 C109 H109 118.8(3) . . ?
H113 C113 N108 118.9(3) . . ?
C112 C113 N108 122.2(5) . . ?
C112 C113 H113 118.9(3) . . ?
H110 C110 C109 119.8(3) . . ?
C111 C110 C109 120.4(5) . . ?
C111 C110 H110 119.8(3) . . ?
H111 C111 C110 120.9(3) . . ?
C112 C111 C110 118.2(5) . . ?
C112 C111 H111 120.9(3) . . ?
H9 C9 N8 118.6(3) . . ?
C10 C9 N8 122.8(6) . . ?
C10 C9 H9 118.6(4) . . ?
C12 C11 H11 120.9(4) . . ?
C10 C11 H11 120.9(4) . . ?
C10 C11 C12 118.1(6) . . ?
C11 C12 C13 120.4(6) . . ?
H12 C12 C13 119.8(4) . . ?
H12 C12 C11 119.8(4) . . ?
C11 C10 C9 119.1(6) . . ?
H10 C10 C9 120.5(4) . . ?
H10 C10 C11 120.5(4) . . ?
C15 C16 C17 107.2(5) . . ?
H16 C16 C17 126.4(4) . . ?
H16 C16 C15 126.4(4) . . ?
C22 C21 C20 107.8(5) . . ?
H21 C21 C20 126.1(3) . . ?
H21 C21 C22 126.1(3) . . ?
C111 C112 C113 119.1(5) . . ?
H112 C112 C113 120.4(3) . . ?
H112 C112 C111 120.4(3) . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H12b C127 H12a 109.5 . . ?
H12c C127 H12a 109.5 . . ?
H12c C127 H12b 109.5 . . ?
H12e C126 H12d 109.5 . . ?
H12f C126 H12d 109.5 . . ?
H12f C126 H12e 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
S25 C19 0.0200
S25 C26 0.0200
S25 C27 0.0200
S125 C119 0.0200
S125 C127 0.0200
S125 C126 0.0200
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
####################################################################### 
# 
# 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_c6
_database_code_depnum_ccdc_archive 'CCDC 1423383'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 N4 O3 Re'
_chemical_formula_sum            'C20 H19 N4 O3 Re'
_chemical_formula_weight         549.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.168(5)
_cell_length_b                   15.214(5)
_cell_length_c                   15.358(5)
_cell_angle_alpha                92.481(5)
_cell_angle_beta                 105.021(5)
_cell_angle_gamma                104.660(5)
_cell_volume                     1988.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15455
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.8
_cell_measurement_theta_min      6.6
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.802
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27861
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        71.8
_diffrn_reflns_theta_max         71.8
_diffrn_reflns_theta_min         6.6
_diffrn_ambient_temperature      293
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measurement_details      
;
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 35
	           Slice: 22.0000 - 197.0000
	     Image width: 5.0000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 35
	           Slice: 21.0000 - 196.0000
	     Image width: 5.0000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 34
	           Slice: 25.0000 - 195.0000
	     Image width: 5.0000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.009848
_diffrn_orient_matrix_UB_12      -0.066976
_diffrn_orient_matrix_UB_13      -0.008836
_diffrn_orient_matrix_UB_21      -0.002124
_diffrn_orient_matrix_UB_22      -0.004739
_diffrn_orient_matrix_UB_23      0.064426
_diffrn_orient_matrix_UB_31      -0.116990
_diffrn_orient_matrix_UB_32      -0.013083
_diffrn_orient_matrix_UB_33      -0.019468
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6551
_reflns_number_total             7422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+24.7942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C26A = C28B-C27 = C28A-C27 = C27-C26B
 1.54 with sigma of 0.02
 C1A1-C127 = C2A1-C127
 1.54 with sigma of 0.02
 H1BA-H2AA
 -2 with sigma of 0.02
 H112_$1-H28D_$2
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim
C121 \\sim C122 \\sim C123 \\sim N124 \\sim Re10: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.02
N24 \\sim C23 \\sim C22 \\sim C21 \\sim C20 \\sim C19 \\sim C18 \\sim C17 \\sim
C16 \\sim C15 \\sim N14 \\sim Re1: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.02
C19 \\sim N25 \\sim C26A \\sim C27 \\sim C28A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
N8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C127) = Uanis(C27)
Uanis(C1A1) = Uanis(C26A)
Uanis(C28B) = Uanis(C28A)
Uanis(C26A) = Uanis(C26B)
Uanis(C1B1) = Uanis(C1A1)
4. Rigid body (RIGU) restrains
 Re1, C6, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re1, C4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re1, C0AA, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re10, C102, O103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re10, C106, O107
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Re10, C104, O105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(C1B1)=Sof(H1BA)=Sof(H1BB)=1-FVAR(2)
 Sof(C1A1)=Sof(H1AA)=Sof(H1AB)=Sof(H12C)=Sof(H12D)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1A1(H1AA,H1AB), C127(H12C,H12D), C127(H12A,H12B), C26A(H26A,H26B), C26B(H26C,
 H26D), C27(H27A,H27B), C27(H27C,H27D), C1B1(H1BA,H1BB)
6.b Aromatic/amide H refined with riding coordinates:
 C123(H123), C17(H17), C110(H110), C113(H113), C116(H116), C109(H109), C9(H9),
 C23(H23), C12(H12), C16(H16), C13(H13), C11(H11), C10(H10), C121(H121),
 C21(H21), C112(H112), C111(H111), C122(H122), C15(H15), C115(H115), C117(H117),
  C22(H22)
6.c Idealised Me refined as rotating group:
 C2A1(H2AA,H2AB,H2AC), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re10 Re -0.28229(5) 0.09034(3) 0.18633(2) 0.04220(15) Uani 1 1 d . U . . .
Re1 Re 1.48310(5) -0.44230(3) 0.31790(2) 0.04063(15) Uani 1 1 d . U . . .
O5 O 1.7696(10) -0.3705(6) 0.2484(6) 0.073(3) Uani 1 1 d . U . . .
N14 N 1.3627(8) -0.5475(5) 0.2057(5) 0.0342(13) Uani 1 1 d . U . . .
C123 C -0.4717(13) 0.0040(6) 0.3173(6) 0.0427(16) Uani 1 1 d . U . . .
H123 H -0.5543 0.0269 0.2886 0.051 Uiso 1 1 calc R . . . .
C0AA C 1.5865(9) -0.5201(6) 0.3885(6) 0.0317(17) Uani 1 1 d . U . . .
C102 C -0.2999(14) 0.2032(7) 0.2344(7) 0.048(2) Uani 1 1 d . U . . .
C17 C 1.1677(13) -0.6509(7) 0.1008(6) 0.0462(17) Uani 1 1 d . U . . .
H17 H 1.0714 -0.6787 0.0590 0.055 Uiso 1 1 calc R . . . .
C20 C 1.1929(12) -0.4013(7) 0.1753(6) 0.0441(16) Uani 1 1 d . U . . .
C110 C -0.1063(18) -0.1383(10) 0.0950(7) 0.068(4) Uani 1 1 d . . . . .
H110 H -0.0171 -0.1428 0.0790 0.081 Uiso 1 1 calc R . . . .
C113 C -0.3648(18) -0.1208(7) 0.1410(7) 0.064(4) Uani 1 1 d . . . . .
H113 H -0.4548 -0.1164 0.1561 0.077 Uiso 1 1 calc R . . . .
C119 C -0.0850(12) -0.0211(6) 0.3594(6) 0.0365(15) Uani 1 1 d . U . . .
O3 O 1.6508(8) -0.5683(5) 0.4302(4) 0.0424(15) Uani 1 1 d . U . . .
C116 C 0.2216(12) 0.1501(7) 0.2994(7) 0.0442(17) Uani 1 1 d . U . . .
H116 H 0.3230 0.1819 0.3000 0.053 Uiso 1 1 calc R . . . .
N8 N 1.2657(7) -0.5005(5) 0.3584(4) 0.0247(13) Uani 1 1 d . U . . .
C109 C -0.1278(16) -0.0508(10) 0.1178(7) 0.062(3) Uani 1 1 d . . . . .
H109 H -0.0508 0.0022 0.1170 0.074 Uiso 1 1 calc R . . . .
O103 O -0.3168(10) 0.2709(5) 0.2618(5) 0.061(2) Uani 1 1 d . U . . .
O105 O -0.1909(11) 0.1778(6) 0.0244(5) 0.069(2) Uani 1 1 d . U . . .
C9 C 1.2217(10) -0.5900(6) 0.3650(6) 0.0331(17) Uani 1 1 d . U . . .
H9 H 1.2874 -0.6255 0.3574 0.040 Uiso 1 1 calc R . . . .
C106 C -0.4984(16) 0.0627(7) 0.1161(7) 0.052(2) Uani 1 1 d . U . . .
N24 N 1.3437(10) -0.3662(6) 0.2356(5) 0.0438(15) Uani 1 1 d . U . . .
O107 O -0.6315(11) 0.0469(6) 0.0777(6) 0.069(2) Uani 1 1 d . U . . .
C23 C 1.3664(13) -0.2755(8) 0.2486(7) 0.0504(18) Uani 1 1 d . U . . .
H23 H 1.4563 -0.2355 0.2873 0.061 Uiso 1 1 calc R . . . .
C104 C -0.2271(15) 0.1461(7) 0.0855(7) 0.053(3) Uani 1 1 d . U . . .
C12 C 1.0257(11) -0.4887(7) 0.3846(6) 0.0373(18) Uani 1 1 d . U . . .
H12 H 0.9605 -0.4522 0.3906 0.045 Uiso 1 1 calc R . . . .
N124 N -0.3341(10) 0.0209(5) 0.2983(5) 0.0371(14) Uani 1 1 d . U . . .
N125 N -0.0144(13) -0.0814(6) 0.4025(6) 0.061(3) Uani 1 1 d . . . . .
C1A1 C -0.0659(19) -0.1629(11) 0.4299(12) 0.054(2) Uani 0.676(16) 1 d D . P A 2
H1AA H -0.1642 -0.1964 0.3867 0.064 Uiso 0.676(16) 1 calc R . P A 2
H1AB H -0.0864 -0.1537 0.4881 0.064 Uiso 0.676(16) 1 calc R . P A 2
C127 C 0.0527(15) -0.2201(10) 0.4393(11) 0.083(3) Uani 1 1 d D . . . .
H12C H -0.0038 -0.2811 0.4471 0.099 Uiso 0.676(16) 1 calc R . P A 2
H12D H 0.0715 -0.2251 0.3802 0.099 Uiso 0.676(16) 1 calc R . P A 2
H12A H -0.0340 -0.2395 0.4656 0.099 Uiso 0.324(16) 1 calc R . P A 1
H12B H 0.0395 -0.2615 0.3862 0.099 Uiso 0.324(16) 1 calc R . P A 1
C2A1 C 0.2109(18) -0.2009(9) 0.5066(9) 0.097(6) Uani 1 1 d D . . . .
H2AA H 0.2893 -0.1666 0.4808 0.146 Uiso 1 1 calc DGR . . . .
H2AB H 0.2332 -0.2576 0.5217 0.146 Uiso 1 1 calc GR . . . .
H2AC H 0.2117 -0.1661 0.5605 0.146 Uiso 1 1 calc GR . . . .
C16 C 1.2916(12) -0.6867(8) 0.1272(6) 0.0459(17) Uani 1 1 d . U . . .
H16 H 1.2976 -0.7433 0.1054 0.055 Uiso 1 1 calc R . . . .
N114 N -0.0415(9) 0.1098(5) 0.2690(5) 0.0373(14) Uani 1 1 d . U . . .
C13 C 1.1670(11) -0.4504(6) 0.3682(5) 0.0340(17) Uani 1 1 d . U . . .
H13 H 1.1960 -0.3880 0.3637 0.041 Uiso 1 1 calc R . . . .
N108 N -0.2563(12) -0.0439(6) 0.1401(5) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.9799(12) -0.5809(7) 0.3921(6) 0.0423(19) Uani 1 1 d . U . . .
H11 H 0.8843 -0.6080 0.4030 0.051 Uiso 1 1 calc R . . . .
C10 C 1.0819(12) -0.6315(7) 0.3829(6) 0.0422(19) Uani 1 1 d . U . . .
H10 H 1.0562 -0.6937 0.3887 0.051 Uiso 1 1 calc R . . . .
C121 C -0.3330(13) -0.0725(6) 0.4100(6) 0.0431(17) Uani 1 1 d . U . . .
H121 H -0.3020 -0.1090 0.4543 0.052 Uiso 1 1 calc R . . . .
C21 C 1.1334(13) -0.3264(8) 0.1523(7) 0.0523(19) Uani 1 1 d . U . . .
H21 H 1.0363 -0.3294 0.1124 0.063 Uiso 1 1 calc R . . . .
C112 C -0.349(2) -0.2079(8) 0.1202(9) 0.095(6) Uani 1 1 d . . . . .
H112 H -0.4272 -0.2601 0.1219 0.115 Uiso 1 1 calc DR . . . .
C111 C -0.221(2) -0.2150(11) 0.0977(9) 0.088(5) Uani 1 1 d . . . . .
H111 H -0.2094 -0.2725 0.0838 0.106 Uiso 1 1 calc R . . . .
C122 C -0.4749(14) -0.0526(7) 0.3858(7) 0.0476(17) Uani 1 1 d . U . . .
H122 H -0.5580 -0.0732 0.4107 0.057 Uiso 1 1 calc R . . . .
C19 C 1.1253(12) -0.4964(7) 0.1446(6) 0.0443(16) Uani 1 1 d . U . . .
C15 C 1.4052(11) -0.6242(7) 0.1917(6) 0.0401(16) Uani 1 1 d . U . . .
H15 H 1.5009 -0.6334 0.2224 0.048 Uiso 1 1 calc R . . . .
C4 C 1.6635(13) -0.3970(8) 0.2761(7) 0.051(3) Uani 1 1 d . U . . .
C118 C 0.0156(12) 0.0505(6) 0.3259(6) 0.0382(14) Uani 1 1 d . U . . .
C18 C 1.2153(12) -0.5620(7) 0.1503(6) 0.0422(15) Uani 1 1 d . U . . .
C115 C 0.0827(12) 0.1683(7) 0.2534(7) 0.0455(17) Uani 1 1 d . U . . .
H115 H 0.0767 0.2150 0.2167 0.055 Uiso 1 1 calc R . . . .
C120 C -0.2429(12) -0.0274(6) 0.3552(6) 0.0375(14) Uani 1 1 d . U . . .
C117 C 0.1785(12) 0.0751(7) 0.3443(7) 0.0428(16) Uani 1 1 d . U . . .
H117 H 0.2462 0.0462 0.3802 0.051 Uiso 1 1 calc R . . . .
C22 C 1.2415(13) -0.2485(8) 0.1981(8) 0.0552(19) Uani 1 1 d . U . . .
H22 H 1.2326 -0.1891 0.1957 0.066 Uiso 1 1 calc R . . . .
O7 O 1.6224(10) -0.2909(5) 0.4796(5) 0.060(2) Uani 1 1 d . U . . .
C6 C 1.5762(12) -0.3469(7) 0.4198(7) 0.044(2) Uani 1 1 d . U . . .
N25 N 0.9694(12) -0.5214(8) 0.1064(6) 0.062(2) Uani 1 1 d . U . . .
C26A C 0.858(2) -0.6020(15) 0.0783(14) 0.054(2) Uani 0.543(12) 1 d D U P B 2
H26A H 0.8799 -0.6466 0.1194 0.064 Uiso 0.543(12) 1 calc R . P B 2
H26B H 0.8560 -0.6253 0.0181 0.064 Uiso 0.543(12) 1 calc R . P B 2
C26B C 0.843(2) -0.4979(14) 0.0929(17) 0.054(2) Uani 0.457(12) 1 d D . P B 1
H26C H 0.8305 -0.4644 0.0403 0.064 Uiso 0.457(12) 1 calc R . P B 1
H26D H 0.8478 -0.4578 0.1451 0.064 Uiso 0.457(12) 1 calc R . P B 1
C27 C 0.6961(14) -0.5864(10) 0.0764(11) 0.083(3) Uani 1 1 d D U . . .
H27A H 0.7129 -0.6400 0.0486 0.099 Uiso 0.543(12) 1 calc R . P B 1
H27B H 0.6652 -0.5999 0.1313 0.099 Uiso 0.543(12) 1 calc R . P B 1
H27C H 0.6734 -0.5939 0.1343 0.099 Uiso 0.457(12) 1 calc R . P B 2
H27D H 0.6903 -0.5263 0.0598 0.099 Uiso 0.457(12) 1 calc R . P B 2
C28A C 0.585(3) -0.547(2) 0.0121(17) 0.085(5) Uani 0.543(12) 1 d D U P B 1
H28A H 0.6194 -0.4814 0.0237 0.128 Uiso 0.543(12) 1 calc GR . P B 1
H28B H 0.4820 -0.5684 0.0203 0.128 Uiso 0.543(12) 1 calc GR . P B 1
H28C H 0.5816 -0.5656 -0.0490 0.128 Uiso 0.543(12) 1 calc GR . P B 1
C28B C 0.591(3) -0.6594(19) 0.0055(18) 0.085(5) Uani 0.457(12) 1 d D . P B 2
H28D H 0.6309 -0.6583 -0.0464 0.128 Uiso 0.457(12) 1 calc DGR . P B 2
H28E H 0.4880 -0.6499 -0.0117 0.128 Uiso 0.457(12) 1 calc GR . P B 2
H28F H 0.5848 -0.7175 0.0283 0.128 Uiso 0.457(12) 1 calc GR . P B 2
C1B1 C 0.092(4) -0.112(2) 0.422(2) 0.054(2) Uani 0.324(16) 1 d . . P A 1
H1BA H 0.1653 -0.0759 0.4772 0.064 Uiso 0.324(16) 1 calc DR . P A 1
H1BB H 0.1443 -0.1039 0.3746 0.064 Uiso 0.324(16) 1 calc R . 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
Re10 C102 1.901(10) . ?
Re10 C106 1.922(13) . ?
Re10 C104 1.918(10) . ?
Re10 N124 2.152(7) . ?
Re10 N114 2.181(8) . ?
Re10 N108 2.223(8) . ?
Re1 N14 2.152(8) . ?
Re1 C0AA 1.903(8) . ?
Re1 N8 2.223(7) . ?
Re1 N24 2.147(8) . ?
Re1 C4 1.907(11) . ?
Re1 C6 1.942(11) . ?
O5 C4 1.149(13) . ?
N14 C15 1.346(12) . ?
N14 C18 1.354(12) . ?
C123 H123 0.9300 . ?
C123 N124 1.332(13) . ?
C123 C122 1.389(13) . ?
C0AA O3 1.166(10) . ?
C102 O103 1.157(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.358(15) . ?
C17 C18 1.428(15) . ?
C20 N24 1.405(13) . ?
C20 C21 1.404(14) . ?
C20 C19 1.427(15) . ?
C110 H110 0.9300 . ?
C110 C109 1.436(17) . ?
C110 C111 1.37(2) . ?
C113 H113 0.9300 . ?
C113 N108 1.333(16) . ?
C113 C112 1.400(15) . ?
C119 N125 1.353(11) . ?
C119 C118 1.445(13) . ?
C119 C120 1.410(13) . ?
C116 H116 0.9300 . ?
C116 C115 1.388(14) . ?
C116 C117 1.384(14) . ?
N8 C9 1.335(11) . ?
N8 C13 1.353(10) . ?
C109 H109 0.9300 . ?
C109 N108 1.336(14) . ?
O105 C104 1.158(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(13) . ?
C106 O107 1.167(14) . ?
N24 C23 1.340(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.373(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(13) . ?
C12 C11 1.379(14) . ?
N124 C120 1.410(11) . ?
N125 C1A1 1.338(18) . ?
N125 C1B1 1.16(3) . ?
C1A1 H1AA 0.9700 . ?
C1A1 H1AB 0.9700 . ?
C1A1 C127 1.540(14) . ?
C127 H12C 0.9700 . ?
C127 H12D 0.9700 . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
C127 C2A1 1.496(14) . ?
C127 C1B1 1.65(4) . ?
C2A1 H2AA 0.9600 . ?
C2A1 H2AB 0.9600 . ?
C2A1 H2AC 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.360(14) . ?
N114 C118 1.387(10) . ?
N114 C115 1.338(13) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.382(13) . ?
C10 H10 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.371(15) . ?
C121 C120 1.408(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(16) . ?
C112 H112 0.9300 . ?
C112 C111 1.34(2) . ?
C111 H111 0.9300 . ?
C122 H122 0.9300 . ?
C19 C18 1.438(14) . ?
C19 N25 1.343(13) . ?
C15 H15 0.9300 . ?
C118 C117 1.393(14) . ?
C115 H115 0.9300 . ?
C117 H117 0.9300 . ?
C22 H22 0.9300 . ?
O7 C6 1.138(12) . ?
N25 C26A 1.35(2) . ?
N25 C26B 1.27(2) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A C27 1.551(15) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C26B C27 1.603(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28A 1.487(17) . ?
C27 C28B 1.469(17) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C1B1 H1BA 0.9700 . ?
C1B1 H1BB 0.9700 . ?

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
C102 Re10 C106 88.8(5) . . ?
C102 Re10 C104 90.4(4) . . ?
C102 Re10 N124 93.3(4) . . ?
C102 Re10 N114 94.6(4) . . ?
C102 Re10 N108 175.9(3) . . ?
C106 Re10 N124 94.4(4) . . ?
C106 Re10 N114 175.2(4) . . ?
C106 Re10 N108 93.4(4) . . ?
C104 Re10 C106 87.7(5) . . ?
C104 Re10 N124 175.7(4) . . ?
C104 Re10 N114 95.7(4) . . ?
C104 Re10 N108 93.0(4) . . ?
N124 Re10 N114 82.0(3) . . ?
N124 Re10 N108 83.2(3) . . ?
N114 Re10 N108 83.0(3) . . ?
N14 Re1 N8 80.9(2) . . ?
C0AA Re1 N14 93.5(3) . . ?
C0AA Re1 N8 90.9(3) . . ?
C0AA Re1 N24 173.9(3) . . ?
C0AA Re1 C4 89.8(4) . . ?
C0AA Re1 C6 88.7(4) . . ?
N24 Re1 N14 82.4(3) . . ?
N24 Re1 N8 83.9(3) . . ?
C4 Re1 N14 95.6(4) . . ?
C4 Re1 N8 176.4(4) . . ?
C4 Re1 N24 95.2(4) . . ?
C4 Re1 C6 88.2(5) . . ?
C6 Re1 N14 175.6(4) . . ?
C6 Re1 N8 95.3(4) . . ?
C6 Re1 N24 95.1(4) . . ?
C15 N14 Re1 124.7(6) . . ?
C15 N14 C18 105.9(8) . . ?
C18 N14 Re1 127.6(6) . . ?
N124 C123 H123 124.6 . . ?
N124 C123 C122 110.8(9) . . ?
C122 C123 H123 124.6 . . ?
O3 C0AA Re1 178.5(7) . . ?
O103 C102 Re10 177.3(11) . . ?
C16 C17 H17 127.0 . . ?
C16 C17 C18 106.1(10) . . ?
C18 C17 H17 127.0 . . ?
N24 C20 C19 122.9(9) . . ?
C21 C20 N24 107.0(9) . . ?
C21 C20 C19 130.0(10) . . ?
C109 C110 H110 121.0 . . ?
C111 C110 H110 121.0 . . ?
C111 C110 C109 118.0(12) . . ?
N108 C113 H113 118.5 . . ?
N108 C113 C112 123.0(14) . . ?
C112 C113 H113 118.5 . . ?
N125 C119 C118 115.1(9) . . ?
N125 C119 C120 120.0(9) . . ?
C120 C119 C118 124.7(8) . . ?
C115 C116 H116 127.1 . . ?
C117 C116 H116 127.1 . . ?
C117 C116 C115 105.9(9) . . ?
C9 N8 Re1 119.3(5) . . ?
C9 N8 C13 117.9(7) . . ?
C13 N8 Re1 122.4(6) . . ?
C110 C109 H109 119.4 . . ?
N108 C109 C110 121.3(13) . . ?
N108 C109 H109 119.4 . . ?
N8 C9 H9 118.9 . . ?
N8 C9 C10 122.1(8) . . ?
C10 C9 H9 118.9 . . ?
O107 C106 Re10 176.4(10) . . ?
C20 N24 Re1 126.9(7) . . ?
C23 N24 Re1 125.3(7) . . ?
C23 N24 C20 105.9(8) . . ?
N24 C23 H23 123.9 . . ?
N24 C23 C22 112.2(11) . . ?
C22 C23 H23 123.9 . . ?
O105 C104 Re10 177.8(10) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(9) . . ?
C11 C12 H12 119.9 . . ?
C123 N124 Re10 124.8(6) . . ?
C123 N124 C120 107.0(8) . . ?
C120 N124 Re10 127.5(6) . . ?
C1A1 N125 C119 134.4(12) . . ?
C1B1 N125 C119 151(2) . . ?
N125 C1A1 H1AA 109.1 . . ?
N125 C1A1 H1AB 109.1 . . ?
N125 C1A1 C127 112.4(13) . . ?
H1AA C1A1 H1AB 107.9 . . ?
C127 C1A1 H1AA 109.1 . . ?
C127 C1A1 H1AB 109.1 . . ?
C1A1 C127 H12C 105.4 . . ?
C1A1 C127 H12D 105.4 . . ?
H12C C127 H12D 106.0 . . ?
H12A C127 H12B 111.0 . . ?
C2A1 C127 C1A1 127.5(15) . . ?
C2A1 C127 H12C 105.4 . . ?
C2A1 C127 H12D 105.4 . . ?
C2A1 C127 H12A 113.8 . . ?
C2A1 C127 H12B 113.8 . . ?
C2A1 C127 C1B1 89.3(16) . . ?
C1B1 C127 H12A 113.8 . . ?
C1B1 C127 H12B 113.8 . . ?
C127 C2A1 H2AA 109.5 . . ?
C127 C2A1 H2AB 109.5 . . ?
C127 C2A1 H2AC 109.5 . . ?
H2AA C2A1 H2AB 109.5 . . ?
H2AA C2A1 H2AC 109.5 . . ?
H2AB C2A1 H2AC 109.5 . . ?
C17 C16 H16 126.4 . . ?
C17 C16 C15 107.1(10) . . ?
C15 C16 H16 126.5 . . ?
C118 N114 Re10 127.2(7) . . ?
C115 N114 Re10 123.5(6) . . ?
C115 N114 C118 107.0(8) . . ?
N8 C13 C12 122.2(8) . . ?
N8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C113 N108 Re10 120.0(7) . . ?
C113 N108 C109 118.2(10) . . ?
C109 N108 Re10 121.6(9) . . ?
C12 C11 H11 121.4 . . ?
C12 C11 C10 117.3(9) . . ?
C10 C11 H11 121.4 . . ?
C9 C10 C11 120.2(9) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C122 C121 H121 126.3 . . ?
C122 C121 C120 107.3(8) . . ?
C120 C121 H121 126.3 . . ?
C20 C21 H21 125.7 . . ?
C22 C21 C20 108.7(10) . . ?
C22 C21 H21 125.7 . . ?
C113 C112 H112 120.5 . . ?
C111 C112 C113 119.0(15) . . ?
C111 C112 H112 120.5 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.6(13) . . ?
C112 C111 H111 119.7 . . ?
C123 C122 H122 126.3 . . ?
C121 C122 C123 107.4(9) . . ?
C121 C122 H122 126.3 . . ?
C20 C19 C18 123.6(9) . . ?
N25 C19 C20 115.2(10) . . ?
N25 C19 C18 121.2(10) . . ?
N14 C15 C16 112.0(9) . . ?
N14 C15 H15 124.0 . . ?
C16 C15 H15 124.0 . . ?
O5 C4 Re1 178.1(11) . . ?
N114 C118 C119 122.8(9) . . ?
N114 C118 C117 108.2(8) . . ?
C117 C118 C119 129.1(8) . . ?
N14 C18 C17 108.9(9) . . ?
N14 C18 C19 124.0(9) . . ?
C17 C18 C19 127.1(9) . . ?
C116 C115 H115 124.4 . . ?
N114 C115 C116 111.2(9) . . ?
N114 C115 H115 124.4 . . ?
C119 C120 N124 123.6(8) . . ?
C121 C120 C119 128.6(8) . . ?
C121 C120 N124 107.5(8) . . ?
C116 C117 C118 107.8(8) . . ?
C116 C117 H117 126.1 . . ?
C118 C117 H117 126.1 . . ?
C23 C22 H22 127.0 . . ?
C21 C22 C23 106.1(10) . . ?
C21 C22 H22 127.0 . . ?
O7 C6 Re1 176.1(10) . . ?
C19 N25 C26A 135.1(12) . . ?
C26B N25 C19 146.2(15) . . ?
N25 C26A H26A 110.0 . . ?
N25 C26A H26B 110.0 . . ?
N25 C26A C27 108.6(15) . . ?
H26A C26A H26B 108.4 . . ?
C27 C26A H26A 110.0 . . ?
C27 C26A H26B 110.0 . . ?
N25 C26B H26C 109.6 . . ?
N25 C26B H26D 109.6 . . ?
N25 C26B C27 110.2(16) . . ?
H26C C26B H26D 108.1 . . ?
C27 C26B H26C 109.6 . . ?
C27 C26B H26D 109.6 . . ?
C26A C27 H27C 111.6 . . ?
C26A C27 H27D 111.6 . . ?
C26B C27 H27A 112.7 . . ?
C26B C27 H27B 112.7 . . ?
H27A C27 H27B 110.2 . . ?
H27C C27 H27D 109.4 . . ?
C28A C27 C26B 95.1(16) . . ?
C28A C27 H27A 112.7 . . ?
C28A C27 H27B 112.7 . . ?
C28B C27 C26A 100.7(18) . . ?
C28B C27 H27C 111.6 . . ?
C28B C27 H27D 111.6 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N125 C1B1 C127 116(3) . . ?
N125 C1B1 H1BA 108.2 . . ?
N125 C1B1 H1BB 108.2 . . ?
C127 C1B1 H1BA 108.2 . . ?
C127 C1B1 H1BB 108.2 . . ?
H1BA C1B1 H1BB 107.4 . . ?

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
Re10 N124 C120 C119 14.1(13) . . . . ?
Re10 N124 C120 C121 -171.5(6) . . . . ?
Re10 N114 C118 C119 -18.9(12) . . . . ?
Re10 N114 C118 C117 162.8(6) . . . . ?
Re10 N114 C115 C116 -164.2(7) . . . . ?
Re1 N14 C15 C16 167.3(6) . . . . ?
Re1 N14 C18 C17 -165.4(6) . . . . ?
Re1 N14 C18 C19 14.5(12) . . . . ?
Re1 N8 C9 C10 -174.8(7) . . . . ?
Re1 N8 C13 C12 173.5(6) . . . . ?
Re1 N24 C23 C22 -167.3(7) . . . . ?
C123 N124 C120 C119 -175.4(9) . . . . ?
C123 N124 C120 C121 -0.9(10) . . . . ?
C17 C16 C15 N14 -2.5(11) . . . . ?
C20 N24 C23 C22 -2.0(12) . . . . ?
C20 C21 C22 C23 0.2(13) . . . . ?
C20 C19 C18 N14 18.6(13) . . . . ?
C20 C19 C18 C17 -161.5(9) . . . . ?
C20 C19 N25 C26A -171.1(15) . . . . ?
C20 C19 N25 C26B -12(3) . . . . ?
C110 C109 N108 Re10 174.9(7) . . . . ?
C110 C109 N108 C113 0.1(14) . . . . ?
C113 C112 C111 C110 0(2) . . . . ?
C119 N125 C1A1 C127 156.1(12) . . . . ?
C119 N125 C1B1 C127 -151(3) . . . . ?
C119 C118 C117 C116 -177.6(9) . . . . ?
N8 C9 C10 C11 1.8(14) . . . . ?
C109 C110 C111 C112 1(2) . . . . ?
C9 N8 C13 C12 0.0(12) . . . . ?
N24 C20 C21 C22 -1.3(12) . . . . ?
N24 C20 C19 C18 -18.1(14) . . . . ?
N24 C20 C19 N25 164.0(9) . . . . ?
N24 C23 C22 C21 1.2(13) . . . . ?
C12 C11 C10 C9 -1.3(14) . . . . ?
N124 C123 C122 C121 -0.6(12) . . . . ?
N125 C119 C118 N114 170.3(8) . . . . ?
N125 C119 C118 C117 -11.7(14) . . . . ?
N125 C119 C120 N124 -167.8(8) . . . . ?
N125 C119 C120 C121 19.0(15) . . . . ?
N125 C1A1 C127 C2A1 67(2) . . . . ?
C2A1 C127 C1B1 N125 -150(3) . . . . ?
C16 C17 C18 N14 -1.2(10) . . . . ?
C16 C17 C18 C19 178.9(9) . . . . ?
N114 C118 C117 C116 0.6(11) . . . . ?
C13 N8 C9 C10 -1.1(12) . . . . ?
C13 C12 C11 C10 0.2(13) . . . . ?
N108 C113 C112 C111 0(2) . . . . ?
C11 C12 C13 N8 0.4(13) . . . . ?
C21 C20 N24 Re1 167.0(7) . . . . ?
C21 C20 N24 C23 2.0(11) . . . . ?
C21 C20 C19 C18 159.4(10) . . . . ?
C21 C20 C19 N25 -18.5(15) . . . . ?
C112 C113 N108 Re10 -174.5(9) . . . . ?
C112 C113 N108 C109 0.5(16) . . . . ?
C111 C110 C109 N108 -0.6(17) . . . . ?
C122 C123 N124 Re10 171.8(6) . . . . ?
C122 C123 N124 C120 0.9(11) . . . . ?
C122 C121 C120 C119 174.7(9) . . . . ?
C122 C121 C120 N124 0.6(11) . . . . ?
C19 C20 N24 Re1 -15.0(13) . . . . ?
C19 C20 N24 C23 180.0(9) . . . . ?
C19 C20 C21 C22 -179.2(10) . . . . ?
C19 N25 C26A C27 157.4(12) . . . . ?
C19 N25 C26B C27 -154.4(16) . . . . ?
C15 N14 C18 C17 -0.2(9) . . . . ?
C15 N14 C18 C19 179.7(8) . . . . ?
C118 C119 N125 C1A1 -167.4(14) . . . . ?
C118 C119 N125 C1B1 -11(5) . . . . ?
C118 C119 C120 N124 16.9(14) . . . . ?
C118 C119 C120 C121 -156.3(9) . . . . ?
C118 N114 C115 C116 -0.7(11) . . . . ?
C18 N14 C15 C16 1.7(10) . . . . ?
C18 C17 C16 C15 2.2(10) . . . . ?
C18 C19 N25 C26A 11(2) . . . . ?
C18 C19 N25 C26B 170(2) . . . . ?
C115 C116 C117 C118 -1.0(11) . . . . ?
C115 N114 C118 C119 178.4(8) . . . . ?
C115 N114 C118 C117 0.0(10) . . . . ?
C120 C119 N125 C1A1 16.8(19) . . . . ?
C120 C119 N125 C1B1 173(4) . . . . ?
C120 C119 C118 N114 -14.2(14) . . . . ?
C120 C119 C118 C117 163.8(9) . . . . ?
C120 C121 C122 C123 -0.1(11) . . . . ?
C117 C116 C115 N114 1.1(12) . . . . ?
N25 C19 C18 N14 -163.6(9) . . . . ?
N25 C19 C18 C17 16.3(14) . . . . ?
N25 C26A C27 C28B 152.4(17) . . . . ?
N25 C26B C27 C28A -147.2(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c7
_database_code_depnum_ccdc_archive 'CCDC 1423384'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 N4 O3 Re'
_chemical_formula_weight         597.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.3353(4)
_cell_length_b                   13.2369(2)
_cell_length_c                   17.3925(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.577(7)
_cell_angle_gamma                90
_cell_volume                     4487.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    16012
_cell_measurement_theta_min      6.7
_cell_measurement_theta_max      72.0

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.723
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.871
_shelx_estimated_absorpt_T_min   0.047
_shelx_estimated_absorpt_T_max   0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178

_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            20139
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.689
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4207
_reflns_number_gt                3721
_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'OLEX (Dolomanov, 2003) and SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-13 (Sheldrick, 2013)'

_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)+18.7636P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4207
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C115 C 0.1924(3) 0.2953(4) 0.1151(3) 0.0581(12) Uani 1 1 d . . . . .
H115 H 0.1523 0.2644 0.0847 0.070 Uiso 1 1 calc R U . . .
C111 C 0.2661(2) 0.3359(3) 0.2379(3) 0.0546(12) Uani 1 1 d . . . . .
H111 H 0.2778 0.3335 0.2936 0.066 Uiso 1 1 calc R U . . .
C112 C 0.3088(3) 0.3862(4) 0.2023(4) 0.0693(15) Uani 1 1 d . . . . .
H112 H 0.3487 0.4170 0.2334 0.083 Uiso 1 1 calc R U . . .
C114 C 0.2330(3) 0.3444(4) 0.0760(3) 0.0721(15) Uani 1 1 d . . . . .
H114 H 0.2207 0.3465 0.0203 0.086 Uiso 1 1 calc R U . . .
C113 C 0.2919(3) 0.3901(4) 0.1204(4) 0.0763(17) Uani 1 1 d . . . . .
H113 H 0.3201 0.4236 0.0951 0.092 Uiso 1 1 calc R U . . .
C121 C 0.4449(3) 0.2405(5) 0.1525(4) 0.0865(19) Uani 1 1 d . . . . .
H121 H 0.4340 0.2792 0.1918 0.104 Uiso 1 1 calc R U . . .
C122 C 0.4732(4) 0.2869(5) 0.0976(5) 0.100(2) Uani 1 1 d . . . . .
H122 H 0.4814 0.3561 0.1003 0.120 Uiso 1 1 calc R U . . .
H777 H 0.319(2) 0.053(3) 0.130(2) 0.040(13) Uiso 1 1 d . . . . .
Re1 Re 0.14381(2) 0.20156(2) 0.25529(2) 0.04302(8) Uani 1 1 d . . . . .
N003 N 0.20807(19) 0.2900(3) 0.1957(2) 0.0477(9) Uani 1 1 d . . . . .
N004 N 0.15129(16) 0.0891(3) 0.1682(2) 0.0425(8) Uani 1 1 d . . . . .
C005 C 0.2783(2) 0.0761(3) 0.2066(2) 0.0426(10) Uani 1 1 d . . . . .
N006 N 0.24055(17) 0.1365(3) 0.3207(2) 0.0445(8) Uani 1 1 d . . . . .
O301 O 0.06170(18) 0.0675(3) 0.3370(2) 0.0769(11) Uani 1 1 d . . . . .
C008 C 0.2109(2) 0.0579(3) 0.1532(2) 0.0402(9) Uani 1 1 d . . . . .
C009 C 0.0613(3) 0.2649(4) 0.1921(3) 0.0570(12) Uani 1 1 d . . . . .
C010 C 0.3486(2) 0.0720(4) 0.3545(3) 0.0608(13) Uani 1 1 d . . . . .
H010 H 0.3892 0.0431 0.3507 0.073 Uiso 1 1 calc R U . . .
N011 N 0.33036(19) 0.0675(4) 0.1748(3) 0.0581(12) Uani 1 1 d . . . . .
C012 C 0.4491(2) 0.0841(5) 0.0906(3) 0.0662(14) Uani 1 1 d . . . . .
H012 H 0.4417 0.0147 0.0874 0.079 Uiso 1 1 calc R U . . .
C014 C 0.4031(2) 0.0886(5) 0.2107(3) 0.0679(15) Uani 1 1 d . . . . .
H01A H 0.4273 0.0261 0.2294 0.081 Uiso 1 1 calc R U . . .
H01B H 0.4088 0.1331 0.2565 0.081 Uiso 1 1 calc R U . . .
C015 C 0.0921(2) 0.1178(4) 0.3055(3) 0.0533(12) Uani 1 1 d . . . . .
O001 O 0.01269(19) 0.3063(3) 0.1554(2) 0.0837(12) Uani 1 1 d . . . . .
C017 C 0.2680(3) 0.1399(4) 0.4008(3) 0.0581(13) Uani 1 1 d . . . . .
H017 H 0.2456 0.1656 0.4363 0.070 Uiso 1 1 calc R U . . .
C018 C 0.3335(3) 0.1004(5) 0.4235(3) 0.0708(15) Uani 1 1 d . . . . .
H018 H 0.3621 0.0942 0.4757 0.085 Uiso 1 1 calc R U . . .
C021 C 0.1468(2) 0.3002(4) 0.3358(3) 0.0567(12) Uani 1 1 d . . . . .
C022 C 0.1947(2) 0.0016(4) 0.0820(3) 0.0530(11) Uani 1 1 d . . . . .
H022 H 0.2256 -0.0278 0.0583 0.064 Uiso 1 1 calc R U . . .
C025 C 0.0993(2) 0.0533(4) 0.1078(3) 0.0537(12) Uani 1 1 d . . . . .
H025 H 0.0531 0.0640 0.1029 0.064 Uiso 1 1 calc R U . . .
C028 C 0.4325(2) 0.1376(4) 0.1497(3) 0.0596(13) Uani 1 1 d . . . . .
C031 C 0.2904(2) 0.0953(3) 0.2904(2) 0.0425(9) Uani 1 1 d . . . . .
C033 C 0.4764(3) 0.1305(5) 0.0356(4) 0.0766(16) Uani 1 1 d . . . . .
H033 H 0.4863 0.0926 -0.0048 0.092 Uiso 1 1 calc R U . . .
C037 C 0.1236(2) -0.0017(4) 0.0537(3) 0.0612(13) Uani 1 1 d . . . . .
H037 H 0.0976 -0.0343 0.0077 0.073 Uiso 1 1 calc R U . . .
O201 O 0.1490(2) 0.3594(3) 0.3858(2) 0.0797(12) Uani 1 1 d . . . . .
C044 C 0.4887(3) 0.2306(6) 0.0402(4) 0.0861(19) Uani 1 1 d . . . . .
H044 H 0.5080 0.2612 0.0037 0.103 Uiso 1 1 calc R U . . .


_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
C115 N003 1.347(6) . ?
C115 C114 1.375(7) . ?
C115 H115 0.9300 . ?
C111 N003 1.343(6) . ?
C111 C112 1.375(6) . ?
C111 H111 0.9300 . ?
C112 C113 1.367(8) . ?
C112 H112 0.9300 . ?
C114 C113 1.366(8) . ?
C114 H114 0.9300 . ?
C113 H113 0.9300 . ?
C121 C028 1.382(8) . ?
C121 C122 1.391(9) . ?
C121 H121 0.9300 . ?
C122 C044 1.353(9) . ?
C122 H122 0.9300 . ?
Re1 C015 1.903(5) . ?
Re1 C021 1.903(5) . ?
Re1 C009 1.917(5) . ?
Re1 N006 2.152(3) . ?
Re1 N004 2.160(3) . ?
Re1 N003 2.220(3) . ?
N004 C025 1.346(5) . ?
N004 C008 1.375(5) . ?
C005 N011 1.332(5) . ?
C005 C031 1.431(5) . ?
C005 C008 1.440(5) . ?
N006 C017 1.344(5) . ?
N006 C031 1.381(5) . ?
O301 C015 1.149(5) . ?
C008 C022 1.400(6) . ?
C009 O001 1.150(5) . ?
C010 C018 1.374(6) . ?
C010 C031 1.408(6) . ?
C010 H010 0.9300 . ?
N011 C014 1.458(5) . ?
N011 H777 0.78(4) . ?
C012 C028 1.366(7) . ?
C012 C033 1.381(7) . ?
C012 H012 0.9300 . ?
C014 C028 1.507(7) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C017 C018 1.380(7) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C021 O201 1.162(6) . ?
C022 C037 1.389(6) . ?
C022 H022 0.9300 . ?
C025 C037 1.387(6) . ?
C025 H025 0.9300 . ?
C033 C044 1.346(9) . ?
C033 H033 0.9300 . ?
C037 H037 0.9300 . ?
C044 H044 0.9300 . ?

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
N003 C115 C114 122.8(5) . . ?
N003 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
N003 C111 C112 122.8(5) . . ?
N003 C111 H111 118.6 . . ?
C112 C111 H111 118.6 . . ?
C113 C112 C111 118.9(5) . . ?
C113 C112 H112 120.6 . . ?
C111 C112 H112 120.6 . . ?
C113 C114 C115 118.9(5) . . ?
C113 C114 H114 120.6 . . ?
C115 C114 H114 120.6 . . ?
C114 C113 C112 119.5(5) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C028 C121 C122 121.1(6) . . ?
C028 C121 H121 119.4 . . ?
C122 C121 H121 119.4 . . ?
C044 C122 C121 119.4(7) . . ?
C044 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
C015 Re1 C021 88.2(2) . . ?
C015 Re1 C009 90.53(19) . . ?
C021 Re1 C009 87.8(2) . . ?
C015 Re1 N006 93.78(16) . . ?
C021 Re1 N006 93.02(18) . . ?
C009 Re1 N006 175.64(16) . . ?
C015 Re1 N004 94.51(17) . . ?
C021 Re1 N004 174.34(17) . . ?
C009 Re1 N004 97.16(17) . . ?
N006 Re1 N004 81.86(13) . . ?
C015 Re1 N003 176.14(17) . . ?
C021 Re1 N003 94.70(16) . . ?
C009 Re1 N003 92.14(17) . . ?
N006 Re1 N003 83.52(13) . . ?
N004 Re1 N003 82.40(13) . . ?
C111 N003 C115 117.1(4) . . ?
C111 N003 Re1 121.7(3) . . ?
C115 N003 Re1 121.1(3) . . ?
C025 N004 C008 106.5(4) . . ?
C025 N004 Re1 126.4(3) . . ?
C008 N004 Re1 125.7(3) . . ?
N011 C005 C031 120.8(4) . . ?
N011 C005 C008 116.1(4) . . ?
C031 C005 C008 122.9(4) . . ?
C017 N006 C031 106.0(4) . . ?
C017 N006 Re1 125.5(3) . . ?
C031 N006 Re1 128.0(3) . . ?
N004 C008 C022 109.3(4) . . ?
N004 C008 C005 123.7(4) . . ?
C022 C008 C005 126.9(4) . . ?
O001 C009 Re1 177.5(5) . . ?
C018 C010 C031 106.6(4) . . ?
C018 C010 H010 126.7 . . ?
C031 C010 H010 126.7 . . ?
C005 N011 C014 129.4(4) . . ?
C005 N011 H777 114(3) . . ?
C014 N011 H777 117(3) . . ?
C028 C012 C033 121.7(6) . . ?
C028 C012 H012 119.2 . . ?
C033 C012 H012 119.2 . . ?
N011 C014 C028 109.8(4) . . ?
N011 C014 H01A 109.7 . . ?
C028 C014 H01A 109.7 . . ?
N011 C014 H01B 109.7 . . ?
C028 C014 H01B 109.7 . . ?
H01A C014 H01B 108.2 . . ?
O301 C015 Re1 178.8(4) . . ?
N006 C017 C018 111.5(4) . . ?
N006 C017 H017 124.3 . . ?
C018 C017 H017 124.3 . . ?
C010 C018 C017 106.9(4) . . ?
C010 C018 H018 126.6 . . ?
C017 C018 H018 126.6 . . ?
O201 C021 Re1 179.0(5) . . ?
C037 C022 C008 106.8(4) . . ?
C037 C022 H022 126.6 . . ?
C008 C022 H022 126.6 . . ?
N004 C025 C037 111.2(4) . . ?
N004 C025 H025 124.4 . . ?
C037 C025 H025 124.4 . . ?
C012 C028 C121 117.2(5) . . ?
C012 C028 C014 122.6(5) . . ?
C121 C028 C014 120.2(5) . . ?
N006 C031 C010 109.1(4) . . ?
N006 C031 C005 121.8(4) . . ?
C010 C031 C005 128.9(4) . . ?
C044 C033 C012 120.0(6) . . ?
C044 C033 H033 120.0 . . ?
C012 C033 H033 120.0 . . ?
C025 C037 C022 106.2(4) . . ?
C025 C037 H037 126.9 . . ?
C022 C037 H037 126.9 . . ?
C033 C044 C122 120.6(7) . . ?
C033 C044 H044 119.7 . . ?
C122 C044 H044 119.7 . . ?

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
N003 C111 C112 C113 0.1(8) . . . . ?
N003 C115 C114 C113 -0.1(8) . . . . ?
C115 C114 C113 C112 -0.2(9) . . . . ?
C111 C112 C113 C114 0.2(9) . . . . ?
C028 C121 C122 C044 0.2(10) . . . . ?
C112 C111 N003 C115 -0.3(7) . . . . ?
C112 C111 N003 Re1 176.1(4) . . . . ?
C114 C115 N003 C111 0.3(7) . . . . ?
C114 C115 N003 Re1 -176.1(4) . . . . ?
C025 N004 C008 C022 -0.1(5) . . . . ?
Re1 N004 C008 C022 -167.1(3) . . . . ?
C025 N004 C008 C005 -176.4(4) . . . . ?
Re1 N004 C008 C005 16.6(6) . . . . ?
N011 C005 C008 N004 -161.7(4) . . . . ?
C031 C005 C008 N004 22.6(7) . . . . ?
N011 C005 C008 C022 22.8(7) . . . . ?
C031 C005 C008 C022 -152.9(5) . . . . ?
C031 C005 N011 C014 -9.6(8) . . . . ?
C008 C005 N011 C014 174.7(5) . . . . ?
C005 N011 C014 C028 -140.8(5) . . . . ?
C031 N006 C017 C018 -1.2(6) . . . . ?
Re1 N006 C017 C018 -173.8(4) . . . . ?
C031 C010 C018 C017 -0.2(6) . . . . ?
N006 C017 C018 C010 0.9(7) . . . . ?
N004 C008 C022 C037 -0.4(5) . . . . ?
C005 C008 C022 C037 175.7(4) . . . . ?
C008 N004 C025 C037 0.6(5) . . . . ?
Re1 N004 C025 C037 167.5(3) . . . . ?
C033 C012 C028 C121 -0.5(8) . . . . ?
C033 C012 C028 C014 -179.6(5) . . . . ?
C122 C121 C028 C012 -0.3(9) . . . . ?
C122 C121 C028 C014 178.8(5) . . . . ?
N011 C014 C028 C012 -77.8(6) . . . . ?
N011 C014 C028 C121 103.1(6) . . . . ?
C017 N006 C031 C010 1.1(5) . . . . ?
Re1 N006 C031 C010 173.4(3) . . . . ?
C017 N006 C031 C005 177.3(4) . . . . ?
Re1 N006 C031 C005 -10.4(6) . . . . ?
C018 C010 C031 N006 -0.6(6) . . . . ?
C018 C010 C031 C005 -176.5(5) . . . . ?
N011 C005 C031 N006 158.5(4) . . . . ?
C008 C005 C031 N006 -26.0(7) . . . . ?
N011 C005 C031 C010 -26.0(7) . . . . ?
C008 C005 C031 C010 149.4(5) . . . . ?
C028 C012 C033 C044 1.3(9) . . . . ?
N004 C025 C037 C022 -0.8(6) . . . . ?
C008 C022 C037 C025 0.7(6) . . . . ?
C012 C033 C044 C122 -1.4(10) . . . . ?
C121 C122 C044 C033 0.6(11) . . . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_CCDC1423385
_database_code_depnum_ccdc_archive 'CCDC 1423385'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-01-15 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         ?
_chemical_formula_sum            'C27 H31 N4 O7 Re1'
_chemical_formula_weight         709.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.060(2)
_cell_length_b                   14.919(2)
_cell_length_c                   14.956(2)
_cell_angle_alpha                71.212(5)
_cell_angle_beta                 86.959(6)
_cell_angle_gamma                86.737(6)
_cell_volume                     2963.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.6
_cell_measurement_theta_max      56.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    8.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54187

_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            26094
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.641
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_full        58.934
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             8224
_reflns_number_gt                3455
_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'OLEX (Dolomanov, 2003) and SXGRAPH in WinGX v2013.1'
_computing_publication_material  'SHELXL-13 (Sheldrick, 2013)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     704
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.2322
_refine_ls_R_factor_gt           0.1273
_refine_ls_wR_factor_ref         0.4031
_refine_ls_wR_factor_gt          0.3068
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_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
Re10 Re 0.06343(9) 0.62969(8) 0.18784(8) 0.1008(7) Uani 1 1 d . U . . .
N101 N -0.0341(14) 0.7499(15) 0.1512(12) 0.089(4) Uani 1 1 d . U . . .
C102 C -0.1124(17) 0.7806(19) 0.0978(15) 0.091(4) Uani 1 1 d . U . . .
H102 H -0.1396 0.7403 0.0711 0.109 Uiso 1 1 calc R U . . .
C103 C -0.150(2) 0.867(2) 0.084(3) 0.157(14) Uani 1 1 d . . . . .
H103 H -0.2006 0.8969 0.0467 0.188 Uiso 1 1 calc R U . . .
C104 C -0.096(2) 0.900(2) 0.1367(17) 0.106(9) Uani 1 1 d . . . . .
H104 H -0.1052 0.9595 0.1443 0.128 Uiso 1 1 calc R U . . .
C105 C -0.0223(17) 0.8328(17) 0.1794(15) 0.089(4) Uani 1 1 d . U . . .
C106 C 0.0475(17) 0.8389(17) 0.2436(15) 0.088(4) Uani 1 1 d . U . . .
C107 C 0.0626(17) 0.7552(17) 0.3253(16) 0.087(4) Uani 1 1 d . U . . .
C108 C 0.0700(19) 0.740(2) 0.419(2) 0.127(10) Uani 1 1 d . . . . .
H108 H 0.0695 0.7865 0.4479 0.152 Uiso 1 1 calc R U . . .
C109 C 0.0789(19) 0.638(2) 0.4663(18) 0.119(10) Uani 1 1 d . . . . .
H109 H 0.0867 0.6061 0.5302 0.143 Uiso 1 1 calc R U . . .
C110 C 0.0733(17) 0.6032(18) 0.3983(16) 0.090(4) Uani 1 1 d . U . . .
H110 H 0.0767 0.5382 0.4088 0.108 Uiso 1 1 calc R U . . .
N111 N 0.0627(13) 0.6641(14) 0.3141(11) 0.086(4) Uani 1 1 d . U . . .
C112 C 0.1496(17) 0.5296(13) 0.2307(14) 0.070(5) Uani 1 1 d . U . . .
O113 O 0.2178(16) 0.4702(14) 0.2544(15) 0.150(8) Uani 1 1 d . U . . .
C114 C -0.025(2) 0.5436(18) 0.2383(18) 0.104(8) Uani 1 1 d . U . . .
O115 O -0.0890(14) 0.4846(13) 0.2722(15) 0.144(8) Uani 1 1 d . U . . .
C116 C 0.058(2) 0.6037(18) 0.063(2) 0.108(9) Uani 1 1 d . U . . .
O117 O 0.050(2) 0.5922(17) -0.0043(16) 0.187(11) Uani 1 1 d . U . . .
N118 N 0.1667(16) 0.7370(14) 0.1283(14) 0.097(5) Uani 1 1 d . U . . .
C119 C 0.165(2) 0.7998(19) 0.0465(18) 0.118(7) Uani 1 1 d . U . . .
H119 H 0.1164 0.7996 0.0071 0.141 Uiso 1 1 calc R U . . .
C120 C 0.235(2) 0.8700(19) 0.0123(19) 0.119(8) Uani 1 1 d . U . . .
H120 H 0.2301 0.9140 -0.0478 0.143 Uiso 1 1 calc R U . . .
C121 C 0.305(2) 0.873(2) 0.065(2) 0.125(8) Uani 1 1 d . U . . .
H121 H 0.3494 0.9205 0.0436 0.150 Uiso 1 1 calc R U . . .
C122 C 0.314(2) 0.8079(18) 0.1502(18) 0.112(7) Uani 1 1 d . U . . .
H122 H 0.3645 0.8070 0.1879 0.134 Uiso 1 1 calc R U . . .
C123 C 0.2453(19) 0.7429(16) 0.1796(18) 0.101(6) Uani 1 1 d . U . . .
H123 H 0.2512 0.6981 0.2392 0.121 Uiso 1 1 calc R U . . .
N124 N 0.0884(19) 0.9182(14) 0.2394(17) 0.152(7) Uani 1 1 d D U . . .
C125 C 0.071(2) 1.003(2) 0.159(2) 0.200(10) Uani 1 1 d D U . . .
H12A H 0.0238 0.9913 0.1204 0.240 Uiso 1 1 calc R U . . .
H12B H 0.1297 1.0186 0.1211 0.240 Uiso 1 1 calc R U . . .
C126 C 0.038(3) 1.086(2) 0.189(3) 0.259(12) Uani 1 1 d D U . . .
H12C H 0.0457 1.0703 0.2568 0.311 Uiso 1 1 calc R U . . .
H12D H 0.0775 1.1391 0.1575 0.311 Uiso 1 1 calc R U . . .
O127 O -0.058(2) 1.114(2) 0.169(2) 0.283(11) Uani 1 1 d D U . . .
C128 C -0.104(3) 1.178(3) 0.217(3) 0.308(13) Uani 1 1 d D U . . .
H12E H -0.1614 1.2059 0.1842 0.369 Uiso 1 1 calc R U . . .
H12F H -0.1227 1.1406 0.2805 0.369 Uiso 1 1 calc R U . . .
C129 C -0.049(3) 1.255(3) 0.223(3) 0.317(13) Uani 1 1 d D U . . .
H12G H -0.0074 1.2795 0.1677 0.381 Uiso 1 1 calc R U . . .
H12H H -0.0898 1.3064 0.2318 0.381 Uiso 1 1 calc R U . . .
O130 O 0.003(3) 1.212(2) 0.302(2) 0.315(11) Uani 1 1 d D U . . .
C131 C 0.076(3) 1.262(3) 0.322(3) 0.305(13) Uani 1 1 d D U . . .
H13A H 0.1258 1.2687 0.2727 0.366 Uiso 1 1 calc R U . . .
H13B H 0.0508 1.3247 0.3171 0.366 Uiso 1 1 calc R U . . .
C132 C 0.118(3) 1.225(3) 0.407(3) 0.303(13) Uani 1 1 d D U . . .
H13C H 0.0702 1.2026 0.4568 0.364 Uiso 1 1 calc R U . . .
H13D H 0.1532 1.2734 0.4198 0.364 Uiso 1 1 calc R U . . .
O133 O 0.179(3) 1.152(2) 0.402(2) 0.317(12) Uani 1 1 d D U . . .
C134 C 0.200(4) 1.087(3) 0.486(3) 0.296(12) Uani 1 1 d D U . . .
H13E H 0.2375 1.1160 0.5207 0.356 Uiso 1 1 calc R U . . .
H13F H 0.1417 1.0668 0.5220 0.356 Uiso 1 1 calc R U . . .
C135 C 0.249(3) 1.011(3) 0.477(3) 0.271(12) Uani 1 1 d D U . . .
H13G H 0.2723 0.9761 0.5387 0.326 Uiso 1 1 calc R U . . .
H13H H 0.3043 1.0340 0.4361 0.326 Uiso 1 1 calc R U . . .
O136 O 0.206(2) 0.9410(16) 0.4407(18) 0.231(9) Uani 1 1 d D U . . .
C137 C 0.139(2) 0.968(2) 0.376(2) 0.193(9) Uani 1 1 d D U . . .
H13I H 0.1359 1.0363 0.3488 0.232 Uiso 1 1 calc R U . . .
H13J H 0.0771 0.9481 0.4064 0.232 Uiso 1 1 calc R U . . .
C138 C 0.163(2) 0.922(2) 0.2994(19) 0.171(9) Uani 1 1 d D U . . .
H13K H 0.2146 0.9558 0.2596 0.205 Uiso 1 1 calc R U . . .
H13L H 0.1867 0.8576 0.3299 0.205 Uiso 1 1 calc R U . . .
Re20 Re 0.53660(9) 0.87388(8) 0.32272(8) 0.0988(7) Uani 1 1 d . U . . .
N201 N 0.4577(15) 0.7538(13) 0.3487(13) 0.094(5) Uani 1 1 d . U . . .
C202 C 0.374(2) 0.7262(19) 0.4081(16) 0.097(8) Uani 1 1 d . . . . .
H202 H 0.3417 0.7677 0.4352 0.116 Uiso 1 1 calc R U . . .
C203 C 0.3438(19) 0.6394(18) 0.4233(18) 0.106(9) Uani 1 1 d . . . . .
H203 H 0.2930 0.6096 0.4616 0.127 Uiso 1 1 calc R U . . .
C204 C 0.4099(18) 0.6041(16) 0.3652(16) 0.092(5) Uani 1 1 d . U . . .
H204 H 0.4080 0.5450 0.3573 0.110 Uiso 1 1 calc R U . . .
C205 C 0.4794(17) 0.6728(15) 0.3212(16) 0.086(4) Uani 1 1 d . U . . .
C206 C 0.5521(18) 0.6729(16) 0.2527(16) 0.086(4) Uani 1 1 d . U . . .
C207 C 0.5754(16) 0.7602(16) 0.1784(15) 0.077(4) Uani 1 1 d . U . . .
C208 C 0.5888(16) 0.7679(18) 0.0843(16) 0.092(5) Uani 1 1 d . U . . .
H208 H 0.5977 0.7198 0.0573 0.111 Uiso 1 1 calc R U . . .
C209 C 0.5857(17) 0.8661(19) 0.039(2) 0.104(9) Uani 1 1 d . . . . .
H209 H 0.5927 0.8960 -0.0254 0.125 Uiso 1 1 calc R U . . .
C210 C 0.571(2) 0.911(2) 0.105(2) 0.119(10) Uani 1 1 d . . . . .
H210 H 0.5685 0.9762 0.0915 0.143 Uiso 1 1 calc R U . . .
N211 N 0.5607(12) 0.8463(13) 0.1932(11) 0.072(4) Uani 1 1 d . U . . .
C212 C 0.612(2) 0.9736(18) 0.292(2) 0.125(10) Uani 1 1 d . U . . .
O213 O 0.6741(15) 1.0348(12) 0.2753(16) 0.154(8) Uani 1 1 d . U . . .
C214 C 0.4475(19) 0.9649(17) 0.2726(16) 0.089(7) Uani 1 1 d . U . . .
O215 O 0.3820(14) 1.0253(14) 0.2350(15) 0.139(7) Uani 1 1 d . U . . .
C216 C 0.509(2) 0.8887(15) 0.4513(18) 0.099(8) Uani 1 1 d . U . . .
O217 O 0.4903(18) 0.8957(15) 0.5216(14) 0.160(9) Uani 1 1 d . U . . .
N218 N 0.6471(15) 0.7644(12) 0.3734(13) 0.087(5) Uani 1 1 d . U . . .
C219 C 0.6450(19) 0.6913(16) 0.4514(16) 0.099(6) Uani 1 1 d . U . . .
H219 H 0.5881 0.6838 0.4873 0.119 Uiso 1 1 calc R U . . .
C220 C 0.7171(19) 0.6244(17) 0.4861(18) 0.111(7) Uani 1 1 d . U . . .
H220 H 0.7087 0.5760 0.5431 0.134 Uiso 1 1 calc R U . . .
C221 C 0.798(2) 0.631(2) 0.4368(19) 0.120(7) Uani 1 1 d . U . . .
H221 H 0.8468 0.5848 0.4553 0.144 Uiso 1 1 calc R U . . .
C222 C 0.807(2) 0.706(2) 0.3583(19) 0.124(8) Uani 1 1 d . U . . .
H222 H 0.8653 0.7143 0.3243 0.149 Uiso 1 1 calc R U . . .
C223 C 0.736(2) 0.7706(19) 0.3277(19) 0.111(7) Uani 1 1 d . U . . .
H223 H 0.7461 0.8215 0.2732 0.133 Uiso 1 1 calc R U . . .
N224 N 0.6008(14) 0.5924(13) 0.2527(14) 0.103(5) Uani 1 1 d D U . . .
C225 C 0.5754(17) 0.4998(17) 0.3169(17) 0.111(7) Uani 1 1 d D U . . .
H22A H 0.5412 0.5076 0.3721 0.133 Uiso 1 1 calc R U . . .
H22B H 0.6330 0.4614 0.3378 0.133 Uiso 1 1 calc R U . . .
C226 C 0.515(2) 0.4504(16) 0.2701(17) 0.122(7) Uani 1 1 d D U . . .
H22C H 0.4640 0.4937 0.2382 0.146 Uiso 1 1 calc R U . . .
H22D H 0.5532 0.4313 0.2229 0.146 Uiso 1 1 calc R U . . .
O227 O 0.4753(14) 0.3697(12) 0.3368(13) 0.137(6) Uani 1 1 d D U . . .
C228 C 0.419(2) 0.3143(19) 0.2942(19) 0.134(7) Uani 1 1 d D U . . .
H22E H 0.3736 0.2791 0.3419 0.161 Uiso 1 1 calc R U . . .
H22F H 0.3827 0.3584 0.2439 0.161 Uiso 1 1 calc R U . . .
C229 C 0.473(2) 0.248(2) 0.256(2) 0.154(8) Uani 1 1 d D U . . .
H22G H 0.5289 0.2220 0.2913 0.185 Uiso 1 1 calc R U . . .
H22H H 0.4337 0.1968 0.2547 0.185 Uiso 1 1 calc R U . . .
O230 O 0.4963(19) 0.3045(14) 0.1658(15) 0.163(7) Uani 1 1 d D U . . .
C231 C 0.558(2) 0.267(2) 0.109(2) 0.172(8) Uani 1 1 d D U . . .
H23A H 0.6142 0.2397 0.1444 0.206 Uiso 1 1 calc R U . . .
H23B H 0.5268 0.2164 0.0968 0.206 Uiso 1 1 calc R U . . .
C232 C 0.588(3) 0.328(2) 0.024(2) 0.180(9) Uani 1 1 d D U . . .
H23C H 0.5337 0.3562 -0.0140 0.216 Uiso 1 1 calc R U . . .
H23D H 0.6284 0.2939 -0.0100 0.216 Uiso 1 1 calc R U . . .
O233 O 0.6382(19) 0.3974(18) 0.0387(17) 0.179(8) Uani 1 1 d D U . . .
C234 C 0.647(3) 0.477(2) -0.038(2) 0.182(9) Uani 1 1 d D U . . .
H23E H 0.6781 0.4590 -0.0893 0.218 Uiso 1 1 calc R U . . .
H23F H 0.5837 0.5027 -0.0571 0.218 Uiso 1 1 calc R U . . .
C235 C 0.696(3) 0.543(2) -0.022(2) 0.188(10) Uani 1 1 d D U . . .
H23G H 0.6931 0.5985 -0.0784 0.225 Uiso 1 1 calc R U . . .
H23H H 0.7622 0.5207 -0.0161 0.225 Uiso 1 1 calc R U . . .
O236 O 0.6695(16) 0.5765(14) 0.0606(14) 0.169(7) Uani 1 1 d D U . . .
C237 C 0.712(2) 0.5344(19) 0.1424(17) 0.143(8) Uani 1 1 d D U . . .
H23I H 0.7802 0.5269 0.1309 0.172 Uiso 1 1 calc R U . . .
H23J H 0.6872 0.4721 0.1726 0.172 Uiso 1 1 calc R U . . .
C238 C 0.6928(17) 0.5962(17) 0.2065(16) 0.118(7) Uani 1 1 d D U . . .
H23K H 0.7402 0.5783 0.2548 0.142 Uiso 1 1 calc R U . . .
H23L H 0.7028 0.6615 0.1688 0.142 Uiso 1 1 calc R U . . .


_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
Re10 C114 1.80(3) . ?
Re10 C112 1.84(2) . ?
Re10 C116 2.03(3) . ?
Re10 N111 2.110(17) . ?
Re10 N101 2.14(2) . ?
Re10 N118 2.16(2) . ?
N101 C102 1.36(3) . ?
N101 C105 1.45(3) . ?
C102 C103 1.32(3) . ?
C102 H102 0.9300 . ?
C103 C104 1.35(4) . ?
C103 H103 0.9300 . ?
C104 C105 1.42(3) . ?
C104 H104 0.9300 . ?
C105 C106 1.43(3) . ?
C106 N124 1.33(3) . ?
C106 C107 1.45(3) . ?
C107 C108 1.35(3) . ?
C107 N111 1.42(3) . ?
C108 C109 1.46(3) . ?
C108 H108 0.9300 . ?
C109 C110 1.29(3) . ?
C109 H109 0.9300 . ?
C110 N111 1.30(2) . ?
C110 H110 0.9300 . ?
C112 O113 1.25(2) . ?
C114 O115 1.26(3) . ?
C116 O117 1.09(3) . ?
N118 C119 1.28(3) . ?
N118 C123 1.40(3) . ?
C119 C120 1.43(3) . ?
C119 H119 0.9300 . ?
C120 C121 1.31(3) . ?
C120 H120 0.9300 . ?
C121 C122 1.34(3) . ?
C121 H121 0.9300 . ?
C122 C123 1.36(3) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
N124 C138 1.43(2) . ?
N124 C125 1.46(3) . ?
C125 C126 1.49(3) . ?
C125 H12A 0.9700 . ?
C125 H12B 0.9700 . ?
C126 O127 1.41(2) . ?
C126 H12C 0.9700 . ?
C126 H12D 0.9700 . ?
O127 C128 1.48(3) . ?
C128 C129 1.45(3) . ?
C128 H12E 0.9700 . ?
C128 H12F 0.9700 . ?
C129 O130 1.37(3) . ?
C129 H12G 0.9700 . ?
C129 H12H 0.9700 . ?
O130 C131 1.40(3) . ?
C131 C132 1.36(3) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 O133 1.36(3) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
O133 C134 1.36(3) . ?
C134 C135 1.33(4) . ?
C134 H13E 0.9700 . ?
C134 H13F 0.9700 . ?
C135 O136 1.49(3) . ?
C135 H13G 0.9700 . ?
C135 H13H 0.9700 . ?
O136 C137 1.34(2) . ?
C137 C138 1.53(3) . ?
C137 H13I 0.9700 . ?
C137 H13J 0.9700 . ?
C138 H13K 0.9700 . ?
C138 H13L 0.9700 . ?
Re20 C214 1.80(3) . ?
Re20 C212 1.80(3) . ?
Re20 C216 2.02(3) . ?
Re20 N201 2.079(19) . ?
Re20 N211 2.114(14) . ?
Re20 N218 2.17(2) . ?
N201 C205 1.41(3) . ?
N201 C202 1.43(3) . ?
C202 C203 1.33(3) . ?
C202 H202 0.9300 . ?
C203 C204 1.43(3) . ?
C203 H203 0.9300 . ?
C204 C205 1.43(3) . ?
C204 H204 0.9300 . ?
C205 C206 1.41(3) . ?
C206 N224 1.35(3) . ?
C206 C207 1.45(3) . ?
C207 N211 1.37(2) . ?
C207 C208 1.38(3) . ?
C208 C209 1.40(3) . ?
C208 H208 0.9300 . ?
C209 C210 1.35(3) . ?
C209 H209 0.9300 . ?
C210 N211 1.37(3) . ?
C210 H210 0.9300 . ?
C212 O213 1.26(3) . ?
C214 O215 1.27(3) . ?
C216 O217 1.11(3) . ?
N218 C219 1.32(2) . ?
N218 C223 1.38(3) . ?
C219 C220 1.38(3) . ?
C219 H219 0.9300 . ?
C220 C221 1.31(3) . ?
C220 H220 0.9300 . ?
C221 C222 1.35(3) . ?
C221 H221 0.9300 . ?
C222 C223 1.34(3) . ?
C222 H222 0.9300 . ?
C223 H223 0.9300 . ?
N224 C238 1.43(2) . ?
N224 C225 1.46(2) . ?
C225 C226 1.49(3) . ?
C225 H22A 0.9700 . ?
C225 H22B 0.9700 . ?
C226 O227 1.41(2) . ?
C226 H22C 0.9700 . ?
C226 H22D 0.9700 . ?
O227 C228 1.48(3) . ?
C228 C229 1.45(3) . ?
C228 H22E 0.9700 . ?
C228 H22F 0.9700 . ?
C229 O230 1.37(3) . ?
C229 H22G 0.9700 . ?
C229 H22H 0.9700 . ?
O230 C231 1.40(3) . ?
C231 C232 1.36(3) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C232 O233 1.36(3) . ?
C232 H23C 0.9700 . ?
C232 H23D 0.9700 . ?
O233 C234 1.36(3) . ?
C234 C235 1.33(4) . ?
C234 H23E 0.9700 . ?
C234 H23F 0.9700 . ?
C235 O236 1.50(3) . ?
C235 H23G 0.9700 . ?
C235 H23H 0.9700 . ?
O236 C237 1.34(2) . ?
C237 C238 1.54(3) . ?
C237 H23I 0.9700 . ?
C237 H23J 0.9700 . ?
C238 H23K 0.9700 . ?
C238 H23L 0.9700 . ?

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
C114 Re10 C112 85.1(11) . . ?
C114 Re10 C116 89.8(12) . . ?
C112 Re10 C116 90.4(9) . . ?
C114 Re10 N111 90.6(10) . . ?
C112 Re10 N111 93.2(8) . . ?
C116 Re10 N111 176.4(8) . . ?
C114 Re10 N101 95.8(10) . . ?
C112 Re10 N101 173.9(7) . . ?
C116 Re10 N101 95.6(9) . . ?
N111 Re10 N101 80.8(7) . . ?
C114 Re10 N118 177.9(10) . . ?
C112 Re10 N118 96.7(8) . . ?
C116 Re10 N118 91.2(10) . . ?
N111 Re10 N118 88.2(7) . . ?
N101 Re10 N118 82.3(8) . . ?
C102 N101 C105 99(2) . . ?
C102 N101 Re10 138.1(18) . . ?
C105 N101 Re10 122.6(15) . . ?
C103 C102 N101 121(3) . . ?
C103 C102 H102 119.7 . . ?
N101 C102 H102 119.7 . . ?
C102 C103 C104 102(3) . . ?
C102 C103 H103 128.8 . . ?
C104 C103 H103 128.8 . . ?
C103 C104 C105 111(3) . . ?
C103 C104 H104 124.4 . . ?
C105 C104 H104 124.4 . . ?
C104 C105 C106 129(3) . . ?
C104 C105 N101 107(2) . . ?
C106 C105 N101 124(2) . . ?
N124 C106 C105 124(2) . . ?
N124 C106 C107 119(2) . . ?
C105 C106 C107 116(2) . . ?
C108 C107 N111 106(2) . . ?
C108 C107 C106 135(3) . . ?
N111 C107 C106 119(2) . . ?
C107 C108 C109 108(3) . . ?
C107 C108 H108 125.8 . . ?
C109 C108 H108 125.8 . . ?
C110 C109 C108 103(2) . . ?
C110 C109 H109 128.3 . . ?
C108 C109 H109 128.3 . . ?
C109 C110 N111 116(3) . . ?
C109 C110 H110 121.9 . . ?
N111 C110 H110 121.9 . . ?
C110 N111 C107 105.9(19) . . ?
C110 N111 Re10 125.2(18) . . ?
C107 N111 Re10 128.5(14) . . ?
O113 C112 Re10 171.3(18) . . ?
O115 C114 Re10 179(2) . . ?
O117 C116 Re10 176(3) . . ?
C119 N118 C123 113(2) . . ?
C119 N118 Re10 126.4(19) . . ?
C123 N118 Re10 120.7(15) . . ?
N118 C119 C120 124(3) . . ?
N118 C119 H119 118.2 . . ?
C120 C119 H119 118.2 . . ?
C121 C120 C119 121(3) . . ?
C121 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C120 C121 C122 119(3) . . ?
C120 C121 H121 120.3 . . ?
C122 C121 H121 120.3 . . ?
C121 C122 C123 118(3) . . ?
C121 C122 H122 121.2 . . ?
C123 C122 H122 121.2 . . ?
C122 C123 N118 126(2) . . ?
C122 C123 H123 117.0 . . ?
N118 C123 H123 117.0 . . ?
C106 N124 C138 124(2) . . ?
C106 N124 C125 119(2) . . ?
C138 N124 C125 116(2) . . ?
N124 C125 C126 112(2) . . ?
N124 C125 H12A 109.1 . . ?
C126 C125 H12A 109.1 . . ?
N124 C125 H12B 109.1 . . ?
C126 C125 H12B 109.1 . . ?
H12A C125 H12B 107.9 . . ?
O127 C126 C125 113(2) . . ?
O127 C126 H12C 109.0 . . ?
C125 C126 H12C 109.0 . . ?
O127 C126 H12D 109.0 . . ?
C125 C126 H12D 109.0 . . ?
H12C C126 H12D 107.8 . . ?
C126 O127 C128 116(2) . . ?
C129 C128 O127 118(3) . . ?
C129 C128 H12E 107.8 . . ?
O127 C128 H12E 107.8 . . ?
C129 C128 H12F 107.8 . . ?
O127 C128 H12F 107.8 . . ?
H12E C128 H12F 107.1 . . ?
O130 C129 C128 102(3) . . ?
O130 C129 H12G 111.3 . . ?
C128 C129 H12G 111.3 . . ?
O130 C129 H12H 111.3 . . ?
C128 C129 H12H 111.3 . . ?
H12G C129 H12H 109.2 . . ?
C129 O130 C131 118(3) . . ?
C132 C131 O130 118(3) . . ?
C132 C131 H13A 107.8 . . ?
O130 C131 H13A 107.8 . . ?
C132 C131 H13B 107.8 . . ?
O130 C131 H13B 107.8 . . ?
H13A C131 H13B 107.1 . . ?
C131 C132 O133 108(3) . . ?
C131 C132 H13C 110.2 . . ?
O133 C132 H13C 110.2 . . ?
C131 C132 H13D 110.2 . . ?
O133 C132 H13D 110.2 . . ?
H13C C132 H13D 108.5 . . ?
C134 O133 C132 116(3) . . ?
C135 C134 O133 113(4) . . ?
C135 C134 H13E 108.9 . . ?
O133 C134 H13E 108.9 . . ?
C135 C134 H13F 108.9 . . ?
O133 C134 H13F 108.9 . . ?
H13E C134 H13F 107.7 . . ?
C134 C135 O136 123(3) . . ?
C134 C135 H13G 106.6 . . ?
O136 C135 H13G 106.6 . . ?
C134 C135 H13H 106.6 . . ?
O136 C135 H13H 106.6 . . ?
H13G C135 H13H 106.6 . . ?
C137 O136 C135 121(2) . . ?
O136 C137 C138 109(2) . . ?
O136 C137 H13I 110.0 . . ?
C138 C137 H13I 110.0 . . ?
O136 C137 H13J 110.0 . . ?
C138 C137 H13J 110.0 . . ?
H13I C137 H13J 108.3 . . ?
N124 C138 C137 118(2) . . ?
N124 C138 H13K 107.8 . . ?
C137 C138 H13K 107.8 . . ?
N124 C138 H13L 107.8 . . ?
C137 C138 H13L 107.8 . . ?
H13K C138 H13L 107.2 . . ?
C214 Re20 C212 82.1(12) . . ?
C214 Re20 C216 90.5(9) . . ?
C212 Re20 C216 89.4(12) . . ?
C214 Re20 N201 100.4(9) . . ?
C212 Re20 N201 174.5(11) . . ?
C216 Re20 N201 95.5(9) . . ?
C214 Re20 N211 91.6(8) . . ?
C212 Re20 N211 95.4(11) . . ?
C216 Re20 N211 175.0(8) . . ?
N201 Re20 N211 79.7(7) . . ?
C214 Re20 N218 176.1(9) . . ?
C212 Re20 N218 97.3(10) . . ?
C216 Re20 N218 93.4(8) . . ?
N201 Re20 N218 79.9(7) . . ?
N211 Re20 N218 84.6(7) . . ?
C205 N201 C202 101.5(19) . . ?
C205 N201 Re20 128.6(17) . . ?
C202 N201 Re20 129.5(17) . . ?
C203 C202 N201 118(2) . . ?
C203 C202 H202 121.0 . . ?
N201 C202 H202 121.0 . . ?
C202 C203 C204 102(2) . . ?
C202 C203 H203 129.1 . . ?
C204 C203 H203 129.1 . . ?
C203 C204 C205 110(2) . . ?
C203 C204 H204 124.8 . . ?
C205 C204 H204 124.8 . . ?
C206 C205 N201 121(2) . . ?
C206 C205 C204 130(2) . . ?
N201 C205 C204 108(2) . . ?
N224 C206 C205 121(2) . . ?
N224 C206 C207 118(2) . . ?
C205 C206 C207 121(2) . . ?
N211 C207 C208 113(2) . . ?
N211 C207 C206 121(2) . . ?
C208 C207 C206 124(2) . . ?
C207 C208 C209 103(2) . . ?
C207 C208 H208 128.6 . . ?
C209 C208 H208 128.6 . . ?
C210 C209 C208 110(3) . . ?
C210 C209 H209 125.2 . . ?
C208 C209 H209 125.2 . . ?
C209 C210 N211 110(3) . . ?
C209 C210 H210 124.8 . . ?
N211 C210 H210 124.8 . . ?
C210 N211 C207 104(2) . . ?
C210 N211 Re20 127.6(19) . . ?
C207 N211 Re20 128.4(14) . . ?
O213 C212 Re20 172(2) . . ?
O215 C214 Re20 176.2(18) . . ?
O217 C216 Re20 177(3) . . ?
C219 N218 C223 111(2) . . ?
C219 N218 Re20 127.7(19) . . ?
C223 N218 Re20 120.8(15) . . ?
N218 C219 C220 128(3) . . ?
N218 C219 H219 116.2 . . ?
C220 C219 H219 116.2 . . ?
C221 C220 C219 118(2) . . ?
C221 C220 H220 120.8 . . ?
C219 C220 H220 120.8 . . ?
C220 C221 C222 118(3) . . ?
C220 C221 H221 121.2 . . ?
C222 C221 H221 121.2 . . ?
C223 C222 C221 122(3) . . ?
C223 C222 H222 119.0 . . ?
C221 C222 H222 119.0 . . ?
C222 C223 N218 123(3) . . ?
C222 C223 H223 118.5 . . ?
N218 C223 H223 118.5 . . ?
C206 N224 C238 120(2) . . ?
C206 N224 C225 122(2) . . ?
C238 N224 C225 115.7(19) . . ?
N224 C225 C226 111.2(19) . . ?
N224 C225 H22A 109.4 . . ?
C226 C225 H22A 109.4 . . ?
N224 C225 H22B 109.4 . . ?
C226 C225 H22B 109.4 . . ?
H22A C225 H22B 108.0 . . ?
O227 C226 C225 111(2) . . ?
O227 C226 H22C 109.4 . . ?
C225 C226 H22C 109.4 . . ?
O227 C226 H22D 109.4 . . ?
C225 C226 H22D 109.4 . . ?
H22C C226 H22D 108.0 . . ?
C226 O227 C228 114(2) . . ?
C229 C228 O227 116(3) . . ?
C229 C228 H22E 108.2 . . ?
O227 C228 H22E 108.2 . . ?
C229 C228 H22F 108.2 . . ?
O227 C228 H22F 108.2 . . ?
H22E C228 H22F 107.4 . . ?
O230 C229 C228 102(3) . . ?
O230 C229 H22G 111.3 . . ?
C228 C229 H22G 111.3 . . ?
O230 C229 H22H 111.3 . . ?
C228 C229 H22H 111.3 . . ?
H22G C229 H22H 109.2 . . ?
C229 O230 C231 119(3) . . ?
C232 C231 O230 118(3) . . ?
C232 C231 H23A 107.9 . . ?
O230 C231 H23A 107.9 . . ?
C232 C231 H23B 107.9 . . ?
O230 C231 H23B 107.9 . . ?
H23A C231 H23B 107.2 . . ?
C231 C232 O233 109(3) . . ?
C231 C232 H23C 109.8 . . ?
O233 C232 H23C 109.8 . . ?
C231 C232 H23D 109.8 . . ?
O233 C232 H23D 109.8 . . ?
H23C C232 H23D 108.3 . . ?
C234 O233 C232 115(3) . . ?
C235 C234 O233 114(3) . . ?
C235 C234 H23E 108.8 . . ?
O233 C234 H23E 108.8 . . ?
C235 C234 H23F 108.8 . . ?
O233 C234 H23F 108.8 . . ?
H23E C234 H23F 107.7 . . ?
C234 C235 O236 120(3) . . ?
C234 C235 H23G 107.3 . . ?
O236 C235 H23G 107.3 . . ?
C234 C235 H23H 107.3 . . ?
O236 C235 H23H 107.3 . . ?
H23G C235 H23H 106.9 . . ?
C237 O236 C235 119(2) . . ?
O236 C237 C238 109(2) . . ?
O236 C237 H23I 110.0 . . ?
C238 C237 H23I 110.0 . . ?
O236 C237 H23J 110.0 . . ?
C238 C237 H23J 110.0 . . ?
H23I C237 H23J 108.4 . . ?
N224 C238 C237 117.3(19) . . ?
N224 C238 H23K 108.0 . . ?
C237 C238 H23K 108.0 . . ?
N224 C238 H23L 108.0 . . ?
C237 C238 H23L 108.0 . . ?
H23K C238 H23L 107.2 . . ?

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
C105 N101 C102 C103 3(3) . . . . ?
Re10 N101 C102 C103 -173(2) . . . . ?
N101 C102 C103 C104 -3(4) . . . . ?
C102 C103 C104 C105 3(4) . . . . ?
C103 C104 C105 C106 -177(3) . . . . ?
C103 C104 C105 N101 -1(3) . . . . ?
C102 N101 C105 C104 -1(2) . . . . ?
Re10 N101 C105 C104 175.7(14) . . . . ?
C102 N101 C105 C106 176(2) . . . . ?
Re10 N101 C105 C106 -8(3) . . . . ?
C104 C105 C106 N124 -36(4) . . . . ?
N101 C105 C106 N124 149(3) . . . . ?
C104 C105 C106 C107 135(3) . . . . ?
N101 C105 C106 C107 -41(3) . . . . ?
N124 C106 C107 C108 37(4) . . . . ?
C105 C106 C107 C108 -134(3) . . . . ?
N124 C106 C107 N111 -149(2) . . . . ?
C105 C106 C107 N111 40(3) . . . . ?
N111 C107 C108 C109 2(3) . . . . ?
C106 C107 C108 C109 176(3) . . . . ?
C107 C108 C109 C110 -2(3) . . . . ?
C108 C109 C110 N111 0(3) . . . . ?
C109 C110 N111 C107 1(3) . . . . ?
C109 C110 N111 Re10 174.4(19) . . . . ?
C108 C107 N111 C110 -2(3) . . . . ?
C106 C107 N111 C110 -177(2) . . . . ?
C108 C107 N111 Re10 -175.1(16) . . . . ?
C106 C107 N111 Re10 10(3) . . . . ?
C123 N118 C119 C120 -2(4) . . . . ?
Re10 N118 C119 C120 178.6(19) . . . . ?
N118 C119 C120 C121 0(5) . . . . ?
C119 C120 C121 C122 2(5) . . . . ?
C120 C121 C122 C123 -3(4) . . . . ?
C121 C122 C123 N118 1(4) . . . . ?
C119 N118 C123 C122 1(4) . . . . ?
Re10 N118 C123 C122 -179(2) . . . . ?
C105 C106 N124 C138 -175(2) . . . . ?
C107 C106 N124 C138 14(4) . . . . ?
C105 C106 N124 C125 -8(4) . . . . ?
C107 C106 N124 C125 -178(2) . . . . ?
C106 N124 C125 C126 127(3) . . . . ?
C138 N124 C125 C126 -64(3) . . . . ?
N124 C125 C126 O127 -110(4) . . . . ?
C125 C126 O127 C128 165(3) . . . . ?
C126 O127 C128 C129 41(5) . . . . ?
O127 C128 C129 O130 -84(5) . . . . ?
C128 C129 O130 C131 170(4) . . . . ?
C129 O130 C131 C132 170(4) . . . . ?
O130 C131 C132 O133 77(5) . . . . ?
C131 C132 O133 C134 -157(4) . . . . ?
C132 O133 C134 C135 172(4) . . . . ?
O133 C134 C135 O136 -69(6) . . . . ?
C134 C135 O136 C137 32(6) . . . . ?
C135 O136 C137 C138 135(4) . . . . ?
C106 N124 C138 C137 -109(3) . . . . ?
C125 N124 C138 C137 83(3) . . . . ?
O136 C137 C138 N124 162(3) . . . . ?
C205 N201 C202 C203 2(3) . . . . ?
Re20 N201 C202 C203 -170.9(18) . . . . ?
N201 C202 C203 C204 -3(3) . . . . ?
C202 C203 C204 C205 2(3) . . . . ?
C202 N201 C205 C206 173(2) . . . . ?
Re20 N201 C205 C206 -14(3) . . . . ?
C202 N201 C205 C204 0(2) . . . . ?
Re20 N201 C205 C204 172.8(15) . . . . ?
C203 C204 C205 C206 -174(2) . . . . ?
C203 C204 C205 N201 -1(3) . . . . ?
N201 C205 C206 N224 152(2) . . . . ?
C204 C205 C206 N224 -37(4) . . . . ?
N201 C205 C206 C207 -29(3) . . . . ?
C204 C205 C206 C207 142(2) . . . . ?
N224 C206 C207 N211 -153(2) . . . . ?
C205 C206 C207 N211 28(3) . . . . ?
N224 C206 C207 C208 45(3) . . . . ?
C205 C206 C207 C208 -134(2) . . . . ?
N211 C207 C208 C209 2(3) . . . . ?
C206 C207 C208 C209 166(2) . . . . ?
C207 C208 C209 C210 0(3) . . . . ?
C208 C209 C210 N211 -2(3) . . . . ?
C209 C210 N211 C207 3(3) . . . . ?
C209 C210 N211 Re20 179.9(17) . . . . ?
C208 C207 N211 C210 -4(3) . . . . ?
C206 C207 N211 C210 -168(2) . . . . ?
C208 C207 N211 Re20 179.9(14) . . . . ?
C206 C207 N211 Re20 16(3) . . . . ?
C223 N218 C219 C220 -2(3) . . . . ?
Re20 N218 C219 C220 -176(2) . . . . ?
N218 C219 C220 C221 -2(4) . . . . ?
C219 C220 C221 C222 5(4) . . . . ?
C220 C221 C222 C223 -4(5) . . . . ?
C221 C222 C223 N218 0(5) . . . . ?
C219 N218 C223 C222 3(4) . . . . ?
Re20 N218 C223 C222 178(2) . . . . ?
C205 C206 N224 C238 -158(2) . . . . ?
C207 C206 N224 C238 23(3) . . . . ?
C205 C206 N224 C225 6(3) . . . . ?
C207 C206 N224 C225 -172.6(19) . . . . ?
C206 N224 C225 C226 97(3) . . . . ?
C238 N224 C225 C226 -98(3) . . . . ?
N224 C225 C226 O227 -169(2) . . . . ?
C225 C226 O227 C228 -177(2) . . . . ?
C226 O227 C228 C229 82(3) . . . . ?
O227 C228 C229 O230 -86(3) . . . . ?
C228 C229 O230 C231 173(3) . . . . ?
C229 O230 C231 C232 -173(3) . . . . ?
O230 C231 C232 O233 62(5) . . . . ?
C231 C232 O233 C234 -161(3) . . . . ?
C232 O233 C234 C235 -180(3) . . . . ?
O233 C234 C235 O236 -52(5) . . . . ?
C234 C235 O236 C237 92(4) . . . . ?
C235 O236 C237 C238 166(2) . . . . ?
C206 N224 C238 C237 -134(2) . . . . ?
C225 N224 C238 C237 61(3) . . . . ?
O236 C237 C238 N224 77(3) . . . . ?

_refine_diff_density_max         1.696
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.200

