# 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_dr100
_database_code_depnum_ccdc_archive 'CCDC 1419510'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C25 H20 Cl4 N3 O3 Re'
_chemical_formula_weight         738.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5868(2)
_cell_length_b                   10.8679(2)
_cell_length_c                   15.2298(4)
_cell_angle_alpha                83.2090(10)
_cell_angle_beta                 75.0400(10)
_cell_angle_gamma                88.3260(10)
_cell_volume                     1363.45(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.32

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.880
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18904
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6704
_reflns_number_gt                6218
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0809P)²+2.1075P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6704
_refine_ls_number_parameters     325
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.041
_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 0.70702(2) 0.79595(2) 0.10234(2) 0.01836(8) Uani 1 1 d . . . . .
Cl1 Cl 0.76856(13) 0.57206(10) 0.13605(8) 0.0252(2) Uani 1 1 d . . . . .
Cl2 Cl 1.0080(3) 0.3713(3) 0.3599(2) 0.0873(7) Uani 1 1 d . . . . .
Cl3 Cl 0.8507(5) 0.5952(3) 0.4138(3) 0.1182(12) Uani 1 1 d . . . . .
Cl5 Cl 0.6616(3) 0.3836(3) 0.40449(17) 0.0844(7) Uani 1 1 d . . . . .
O1 O 1.0572(5) 0.8854(4) 0.0570(3) 0.0375(9) Uani 1 1 d . . . . .
O2 O 0.6931(6) 0.8366(4) 0.3007(3) 0.0433(10) Uani 1 1 d . . . . .
O3 O 0.5936(5) 1.0631(4) 0.0748(3) 0.0427(10) Uani 1 1 d . . . . .
N1 N 0.4691(4) 0.7205(3) 0.1054(3) 0.0212(7) Uani 1 1 d . . . . .
N2 N 0.7213(4) 0.7554(3) -0.0345(2) 0.0162(7) Uani 1 1 d . . . . .
N3 N 0.3104(5) 0.8676(4) 0.2693(3) 0.0296(8) Uani 1 1 d . . . . .
C1 C 0.5981(6) 0.6725(5) -0.1442(3) 0.0287(10) Uani 1 1 d . . . . .
H1A H 0.4945 0.6338 -0.1402 0.043 Uiso 1 1 calc R U . . .
H1B H 0.6113 0.7484 -0.1872 0.043 Uiso 1 1 calc R U . . .
H1C H 0.6858 0.6149 -0.1658 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6022(5) 0.7037(4) -0.0524(3) 0.0210(8) Uani 1 1 d . . . . .
C3 C 0.4593(5) 0.6797(4) 0.0267(3) 0.0200(8) Uani 1 1 d . . . . .
C4 C 0.3229(6) 0.6221(4) 0.0182(4) 0.0279(9) Uani 1 1 d . . . . .
H4A H 0.3204 0.5936 -0.0381 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1905(6) 0.6067(5) 0.0928(4) 0.0329(11) Uani 1 1 d . . . . .
H5A H 0.0958 0.5672 0.0888 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1984(6) 0.6494(5) 0.1724(4) 0.0327(11) Uani 1 1 d . . . . .
H6A H 0.1084 0.6403 0.2243 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3387(6) 0.7063(4) 0.1772(3) 0.0249(9) Uani 1 1 d . . . . .
C8 C 0.3442(6) 0.7537(5) 0.2661(4) 0.0286(10) Uani 1 1 d . . . . .
C9 C 0.3825(8) 0.6582(5) 0.3360(4) 0.0409(13) Uani 1 1 d . . . . .
H9A H 0.4029 0.5786 0.3108 0.061 Uiso 1 1 calc R U . . .
H9B H 0.4785 0.6836 0.3528 0.061 Uiso 1 1 calc R U . . .
H9C H 0.2912 0.6495 0.3904 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8647(5) 0.7913(4) -0.1069(3) 0.0209(8) Uani 1 1 d . . . . .
C11 C 0.8629(6) 0.8989(4) -0.1638(3) 0.0269(9) Uani 1 1 d . . . . .
H11A H 0.7677 0.9474 -0.1578 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0037(7) 0.9362(5) -0.2308(4) 0.0339(11) Uani 1 1 d . . . . .
H12A H 1.0037 1.0098 -0.2713 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1424(6) 0.8663(5) -0.2383(4) 0.0342(11) Uani 1 1 d . . . . .
H13A H 1.2383 0.8930 -0.2829 0.041 Uiso 1 1 calc R U . . .
C14 C 1.1420(6) 0.7576(5) -0.1811(4) 0.0331(11) Uani 1 1 d . . . . .
H14A H 1.2368 0.7085 -0.1877 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0027(6) 0.7195(4) -0.1135(4) 0.0270(9) Uani 1 1 d . . . . .
H15A H 1.0024 0.6460 -0.0729 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2996(7) 0.9261(5) 0.3481(4) 0.0358(11) Uani 1 1 d . U . . .
C17 C 0.1990(9) 0.8827(7) 0.4336(4) 0.0515(15) Uani 1 1 d . U . . .
H17A H 0.1395 0.8081 0.4412 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1873(12) 0.9495(9) 0.5063(6) 0.072(2) Uani 1 1 d . U . . .
H18A H 0.1171 0.9217 0.5640 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2746(14) 1.0544(10) 0.4967(7) 0.085(3) Uani 1 1 d . . . . .
H19A H 0.2669 1.0979 0.5482 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3742(12) 1.0988(9) 0.4134(7) 0.076(3) Uani 1 1 d . U . . .
H20A H 0.4352 1.1723 0.4073 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3845(9) 1.0349(6) 0.3382(5) 0.0513(15) Uani 1 1 d . U . . .
H21A H 0.4502 1.0662 0.2800 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9248(6) 0.8522(4) 0.0749(3) 0.0227(9) Uani 1 1 d . . . . .
C23 C 0.6949(6) 0.8209(4) 0.2274(3) 0.0241(9) Uani 1 1 d . . . . .
C24 C 0.6384(6) 0.9619(4) 0.0833(3) 0.0257(9) Uani 1 1 d . . . . .
C25 C 0.8418(11) 0.4668(8) 0.3572(5) 0.066(2) Uani 1 1 d . . . . .
H25A H 0.8467 0.4965 0.2918 0.079 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 C24 1.894(5) . ?
Re1 C22 1.910(5) . ?
Re1 C23 1.931(5) . ?
Re1 N2 2.153(3) . ?
Re1 N1 2.211(4) . ?
Re1 Cl1 2.4966(10) . ?
Cl2 C25 1.746(10) . ?
Cl3 C25 1.738(9) . ?
Cl5 C25 1.756(9) . ?
O1 C22 1.156(6) . ?
O2 C23 1.146(6) . ?
O3 C24 1.158(6) . ?
N1 C7 1.346(6) . ?
N1 C3 1.350(6) . ?
N2 C2 1.284(6) . ?
N2 C10 1.452(5) . ?
N3 C8 1.267(6) . ?
N3 C16 1.405(7) . ?
C1 C2 1.487(6) . ?
C2 C3 1.485(6) . ?
C3 C4 1.386(6) . ?
C4 C5 1.382(7) . ?
C5 C6 1.366(8) . ?
C6 C7 1.392(7) . ?
C7 C8 1.516(7) . ?
C8 C9 1.490(7) . ?
C10 C11 1.372(6) . ?
C10 C15 1.388(6) . ?
C11 C12 1.401(7) . ?
C12 C13 1.380(8) . ?
C13 C14 1.383(8) . ?
C14 C15 1.398(7) . ?
C16 C21 1.381(9) . ?
C16 C17 1.400(9) . ?
C17 C18 1.376(10) . ?
C18 C19 1.356(15) . ?
C19 C20 1.376(16) . ?
C20 C21 1.389(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Re1 C22 89.6(2) . . ?
C24 Re1 C23 88.4(2) . . ?
C22 Re1 C23 86.2(2) . . ?
C24 Re1 N2 95.23(17) . . ?
C22 Re1 N2 94.72(16) . . ?
C23 Re1 N2 176.27(15) . . ?
C24 Re1 N1 92.72(17) . . ?
C22 Re1 N1 168.34(17) . . ?
C23 Re1 N1 105.23(18) . . ?
N2 Re1 N1 73.70(15) . . ?
C24 Re1 Cl1 174.17(15) . . ?
C22 Re1 Cl1 95.89(14) . . ?
C23 Re1 Cl1 90.12(14) . . ?
N2 Re1 Cl1 86.20(9) . . ?
N1 Re1 Cl1 82.24(9) . . ?
C7 N1 C3 117.8(4) . . ?
C7 N1 Re1 127.3(3) . . ?
C3 N1 Re1 114.8(3) . . ?
C2 N2 C10 120.5(4) . . ?
C2 N2 Re1 120.3(3) . . ?
C10 N2 Re1 119.2(3) . . ?
C8 N3 C16 122.3(5) . . ?
N2 C2 C3 114.8(4) . . ?
N2 C2 C1 124.9(4) . . ?
C3 C2 C1 120.3(4) . . ?
N1 C3 C4 122.7(4) . . ?
N1 C3 C2 116.1(4) . . ?
C4 C3 C2 121.3(4) . . ?
C5 C4 C3 119.0(5) . . ?
C6 C5 C4 118.8(4) . . ?
C5 C6 C7 119.8(5) . . ?
N1 C7 C6 122.0(5) . . ?
N1 C7 C8 119.2(4) . . ?
C6 C7 C8 118.9(4) . . ?
N3 C8 C9 130.8(5) . . ?
N3 C8 C7 114.2(4) . . ?
C9 C8 C7 114.9(4) . . ?
C11 C10 C15 121.7(4) . . ?
C11 C10 N2 119.2(4) . . ?
C15 C10 N2 119.0(4) . . ?
C10 C11 C12 119.0(4) . . ?
C13 C12 C11 120.2(5) . . ?
C12 C13 C14 120.2(5) . . ?
C13 C14 C15 120.3(5) . . ?
C10 C15 C14 118.6(4) . . ?
C21 C16 C17 119.6(6) . . ?
C21 C16 N3 117.7(6) . . ?
C17 C16 N3 122.6(6) . . ?
C18 C17 C16 119.1(8) . . ?
C19 C18 C17 120.9(9) . . ?
C18 C19 C20 120.9(8) . . ?
C19 C20 C21 119.2(9) . . ?
C16 C21 C20 120.1(8) . . ?
O1 C22 Re1 178.9(4) . . ?
O2 C23 Re1 177.7(5) . . ?
O3 C24 Re1 177.7(5) . . ?
Cl3 C25 Cl2 109.8(5) . . ?
Cl3 C25 Cl5 111.7(5) . . ?
Cl2 C25 Cl5 110.5(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
C10 N2 C2 C3 -176.0(3) . . . . ?
Re1 N2 C2 C3 1.7(5) . . . . ?
C10 N2 C2 C1 1.7(6) . . . . ?
Re1 N2 C2 C1 179.4(3) . . . . ?
C7 N1 C3 C4 -1.5(6) . . . . ?
Re1 N1 C3 C4 175.6(3) . . . . ?
C7 N1 C3 C2 176.6(4) . . . . ?
Re1 N1 C3 C2 -6.3(5) . . . . ?
N2 C2 C3 N1 3.2(6) . . . . ?
C1 C2 C3 N1 -174.6(4) . . . . ?
N2 C2 C3 C4 -178.7(4) . . . . ?
C1 C2 C3 C4 3.5(6) . . . . ?
N1 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C5 -177.2(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C3 N1 C7 C6 1.2(7) . . . . ?
Re1 N1 C7 C6 -175.4(3) . . . . ?
C3 N1 C7 C8 -178.6(4) . . . . ?
Re1 N1 C7 C8 4.7(6) . . . . ?
C5 C6 C7 N1 -0.3(8) . . . . ?
C5 C6 C7 C8 179.6(5) . . . . ?
C16 N3 C8 C9 -1.5(9) . . . . ?
C16 N3 C8 C7 176.0(5) . . . . ?
N1 C7 C8 N3 84.5(6) . . . . ?
C6 C7 C8 N3 -95.4(6) . . . . ?
N1 C7 C8 C9 -97.5(5) . . . . ?
C6 C7 C8 C9 82.6(6) . . . . ?
C2 N2 C10 C11 79.4(5) . . . . ?
Re1 N2 C10 C11 -98.4(4) . . . . ?
C2 N2 C10 C15 -104.1(5) . . . . ?
Re1 N2 C10 C15 78.1(5) . . . . ?
C15 C10 C11 C12 0.7(7) . . . . ?
N2 C10 C11 C12 177.1(4) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C12 C13 C14 C15 -1.9(9) . . . . ?
C11 C10 C15 C14 -1.1(7) . . . . ?
N2 C10 C15 C14 -177.5(4) . . . . ?
C13 C14 C15 C10 1.7(8) . . . . ?
C8 N3 C16 C21 129.5(6) . . . . ?
C8 N3 C16 C17 -54.8(8) . . . . ?
C21 C16 C17 C18 -0.2(10) . . . . ?
N3 C16 C17 C18 -175.9(6) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C17 C18 C19 C20 1.7(15) . . . . ?
C18 C19 C20 C21 0.2(14) . . . . ?
C17 C16 C21 C20 2.1(10) . . . . ?
N3 C16 C21 C20 177.9(6) . . . . ?
C19 C20 C21 C16 -2.1(13) . . . . ?

_refine_diff_density_max         1.594
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_dr108
_database_code_depnum_ccdc_archive 'CCDC 1419511'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C24 H19 Br N3 O3 Re'
_chemical_formula_weight         663.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.2910(2)
_cell_length_b                   12.2983(3)
_cell_length_c                   12.6178(3)
_cell_angle_alpha                67.1220(10)
_cell_angle_beta                 85.8827(11)
_cell_angle_gamma                79.6549(11)
_cell_volume                     1166.10(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.954
_shelx_estimated_absorpt_T_min   0.229
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16544
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.752
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5784
_reflns_number_gt                5502
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0226P)²+0.6641P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5784
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.29840(2) 0.43847(2) 0.34275(2) 0.02166(4) Uani 1 1 d . . . . .
Br1 Br 0.42987(3) 0.33406(3) 0.20320(2) 0.03090(7) Uani 1 1 d . . . . .
O1 O 0.5657(3) 0.2917(3) 0.5203(2) 0.0563(7) Uani 1 1 d . . . . .
O2 O 0.1560(3) 0.5557(2) 0.5090(2) 0.0473(6) Uani 1 1 d . . . . .
O3 O 0.5239(3) 0.6286(2) 0.2501(3) 0.0527(6) Uani 1 1 d . . . . .
N1 N 0.1465(3) 0.3021(2) 0.40089(19) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.0880(3) 0.5037(2) 0.22212(19) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.1174(3) 0.7731(2) 0.1603(2) 0.0332(5) Uani 1 1 d . . . . .
C1 C -0.0897(4) 0.2200(3) 0.3735(3) 0.0453(8) Uani 1 1 d . . . . .
H1A H -0.1781 0.2479 0.3168 0.068 Uiso 1 1 calc R U . . .
H1B H -0.0259 0.1448 0.3734 0.068 Uiso 1 1 calc R U . . .
H1C H -0.1369 0.2069 0.4501 0.068 Uiso 1 1 calc R U . . .
C2 C 0.0197(3) 0.3123(3) 0.3432(2) 0.0284(5) Uani 1 1 d . . . . .
C3 C -0.0164(3) 0.4250(2) 0.2414(2) 0.0272(5) Uani 1 1 d . . . . .
C4 C -0.1504(4) 0.4474(3) 0.1711(3) 0.0361(6) Uani 1 1 d . . . . .
H4A H -0.2214 0.3902 0.1873 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1781(4) 0.5550(3) 0.0768(3) 0.0438(8) Uani 1 1 d . . . . .
H5A H -0.2682 0.5729 0.0270 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0733(4) 0.6346(3) 0.0572(3) 0.0398(7) Uani 1 1 d . . . . .
H6A H -0.0894 0.7083 -0.0075 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0569(4) 0.6084(3) 0.1313(2) 0.0298(6) Uani 1 1 d . . . . .
C8 C 0.1633(4) 0.7014(3) 0.1098(2) 0.0325(6) Uani 1 1 d . . . . .
C9 C 0.3015(5) 0.7009(3) 0.0265(3) 0.0484(8) Uani 1 1 d . . . . .
H9A H 0.3047 0.6334 0.0030 0.073 Uiso 1 1 calc R U . . .
H9B H 0.2848 0.7759 -0.0414 0.073 Uiso 1 1 calc R U . . .
H9C H 0.4055 0.6930 0.0633 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1908(3) 0.1957(2) 0.5027(2) 0.0275(5) Uani 1 1 d . . . . .
C11 C 0.2750(4) 0.0929(3) 0.4922(3) 0.0386(7) Uani 1 1 d . . . . .
H11A H 0.3015 0.0913 0.4183 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3202(4) -0.0077(3) 0.5900(3) 0.0442(8) Uani 1 1 d . . . . .
H12A H 0.3780 -0.0788 0.5833 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2822(4) -0.0052(3) 0.6968(3) 0.0486(9) Uani 1 1 d . . . . .
H13A H 0.3132 -0.0746 0.7640 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1991(6) 0.0978(4) 0.7066(3) 0.0555(10) Uani 1 1 d . . . . .
H14A H 0.1723 0.0989 0.7807 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1541(5) 0.2001(3) 0.6092(3) 0.0422(7) Uani 1 1 d . . . . .
H15A H 0.0989 0.2718 0.6160 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1970(4) 0.8716(3) 0.1419(3) 0.0353(6) Uani 1 1 d . . . . .
C17 C 0.2137(5) 0.9599(3) 0.0341(3) 0.0482(8) Uani 1 1 d . . . . .
H17A H 0.1762 0.9536 -0.0324 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2853(6) 1.0577(3) 0.0234(4) 0.0616(11) Uani 1 1 d . . . . .
H18A H 0.2967 1.1181 -0.0504 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3394(6) 1.0673(4) 0.1187(5) 0.0638(12) Uani 1 1 d . . . . .
H19A H 0.3877 1.1344 0.1113 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3236(6) 0.9797(5) 0.2251(4) 0.0646(12) Uani 1 1 d . . . . .
H20A H 0.3634 0.9859 0.2910 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2506(5) 0.8827(4) 0.2382(3) 0.0494(8) Uani 1 1 d . . . . .
H21A H 0.2374 0.8240 0.3127 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4667(4) 0.3489(3) 0.4535(3) 0.0343(6) Uani 1 1 d . . . . .
C23 C 0.2056(3) 0.5128(3) 0.4447(3) 0.0311(6) Uani 1 1 d . . . . .
C24 C 0.4373(4) 0.5599(3) 0.2821(3) 0.0344(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C23 1.898(3) . ?
Re1 C22 1.909(3) . ?
Re1 C24 1.935(3) . ?
Re1 N1 2.147(2) . ?
Re1 N2 2.221(2) . ?
Re1 Br1 2.6300(3) . ?
O1 C22 1.145(4) . ?
O2 C23 1.146(4) . ?
O3 C24 1.142(4) . ?
N1 C2 1.281(4) . ?
N1 C10 1.445(3) . ?
N2 C7 1.346(4) . ?
N2 C3 1.354(4) . ?
N3 C8 1.268(4) . ?
N3 C16 1.415(4) . ?
C1 C2 1.497(4) . ?
C2 C3 1.477(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.388(5) . ?
C5 C6 1.364(5) . ?
C6 C7 1.389(4) . ?
C7 C8 1.500(4) . ?
C8 C9 1.500(4) . ?
C10 C15 1.376(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.380(5) . ?
C12 C13 1.373(5) . ?
C13 C14 1.374(6) . ?
C14 C15 1.388(5) . ?
C16 C21 1.387(4) . ?
C16 C17 1.389(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.366(6) . ?
C19 C20 1.372(7) . ?
C20 C21 1.382(6) . ?

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
C23 Re1 C22 88.48(13) . . ?
C23 Re1 C24 88.46(12) . . ?
C22 Re1 C24 86.63(13) . . ?
C23 Re1 N1 94.64(10) . . ?
C22 Re1 N1 94.69(11) . . ?
C24 Re1 N1 176.66(10) . . ?
C23 Re1 N2 96.77(10) . . ?
C22 Re1 N2 167.46(11) . . ?
C24 Re1 N2 104.83(11) . . ?
N1 Re1 N2 73.59(9) . . ?
C23 Re1 Br1 179.32(9) . . ?
C22 Re1 Br1 90.83(9) . . ?
C24 Re1 Br1 91.48(9) . . ?
N1 Re1 Br1 85.43(6) . . ?
N2 Re1 Br1 83.90(5) . . ?
C2 N1 C10 119.6(2) . . ?
C2 N1 Re1 120.33(19) . . ?
C10 N1 Re1 120.01(17) . . ?
C7 N2 C3 117.3(2) . . ?
C7 N2 Re1 127.95(19) . . ?
C3 N2 Re1 114.67(17) . . ?
C8 N3 C16 121.8(3) . . ?
N1 C2 C3 115.4(2) . . ?
N1 C2 C1 124.5(3) . . ?
C3 C2 C1 120.1(3) . . ?
N2 C3 C4 123.0(3) . . ?
N2 C3 C2 115.7(2) . . ?
C4 C3 C2 121.3(3) . . ?
C5 C4 C3 118.6(3) . . ?
C6 C5 C4 118.7(3) . . ?
C5 C6 C7 120.3(3) . . ?
N2 C7 C6 122.2(3) . . ?
N2 C7 C8 119.5(2) . . ?
C6 C7 C8 118.3(3) . . ?
N3 C8 C7 114.8(3) . . ?
N3 C8 C9 129.5(3) . . ?
C7 C8 C9 115.5(3) . . ?
C15 C10 C11 121.0(3) . . ?
C15 C10 N1 119.2(2) . . ?
C11 C10 N1 119.8(2) . . ?
C10 C11 C12 119.4(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C14 119.9(3) . . ?
C13 C14 C15 120.6(3) . . ?
C10 C15 C14 118.8(3) . . ?
C21 C16 C17 119.3(3) . . ?
C21 C16 N3 117.3(3) . . ?
C17 C16 N3 123.2(3) . . ?
C16 C17 C18 120.0(3) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 119.7(4) . . ?
C19 C20 C21 121.1(4) . . ?
C20 C21 C16 119.5(4) . . ?
O1 C22 Re1 177.6(3) . . ?
O2 C23 Re1 176.9(3) . . ?
O3 C24 Re1 177.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C2 C3 179.3(2) . . . . ?
Re1 N1 C2 C3 -3.5(3) . . . . ?
C10 N1 C2 C1 -0.1(4) . . . . ?
Re1 N1 C2 C1 177.2(2) . . . . ?
C7 N2 C3 C4 1.0(4) . . . . ?
Re1 N2 C3 C4 -176.5(2) . . . . ?
C7 N2 C3 C2 -178.7(2) . . . . ?
Re1 N2 C3 C2 3.8(3) . . . . ?
N1 C2 C3 N2 -0.4(3) . . . . ?
C1 C2 C3 N2 178.9(3) . . . . ?
N1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
N2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C3 N2 C7 C6 -2.1(4) . . . . ?
Re1 N2 C7 C6 175.0(2) . . . . ?
C3 N2 C7 C8 176.7(2) . . . . ?
Re1 N2 C7 C8 -6.1(4) . . . . ?
C5 C6 C7 N2 2.1(5) . . . . ?
C5 C6 C7 C8 -176.7(3) . . . . ?
C16 N3 C8 C7 -175.0(2) . . . . ?
C16 N3 C8 C9 0.7(5) . . . . ?
N2 C7 C8 N3 -88.6(3) . . . . ?
C6 C7 C8 N3 90.3(3) . . . . ?
N2 C7 C8 C9 95.0(3) . . . . ?
C6 C7 C8 C9 -86.1(4) . . . . ?
C2 N1 C10 C15 -102.0(3) . . . . ?
Re1 N1 C10 C15 80.7(3) . . . . ?
C2 N1 C10 C11 80.6(3) . . . . ?
Re1 N1 C10 C11 -96.7(3) . . . . ?
C15 C10 C11 C12 1.2(5) . . . . ?
N1 C10 C11 C12 178.5(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C11 C10 C15 C14 -1.8(5) . . . . ?
N1 C10 C15 C14 -179.2(3) . . . . ?
C13 C14 C15 C10 1.5(6) . . . . ?
C8 N3 C16 C21 -127.0(3) . . . . ?
C8 N3 C16 C17 57.3(4) . . . . ?
C21 C16 C17 C18 0.7(6) . . . . ?
N3 C16 C17 C18 176.4(4) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C19 C20 C21 C16 2.0(6) . . . . ?
C17 C16 C21 C20 -1.7(6) . . . . ?
N3 C16 C21 C20 -177.6(3) . . . . ?

_refine_diff_density_max         1.476
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_dr101_5
_database_code_depnum_ccdc_archive 'CCDC 1419512'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C28 H27 Cl N3 O3 Re'
_chemical_formula_weight         675.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.0180(2)
_cell_length_b                   9.6338(3)
_cell_length_c                   17.7434(5)
_cell_angle_alpha                84.346(2)
_cell_angle_beta                 87.266(2)
_cell_angle_gamma                71.691(2)
_cell_volume                     1294.65(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3113
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      29.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.831
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.424304
_exptl_absorpt_correction_T_max  0.746068
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9264
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         30.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             9264
_reflns_number_gt                5698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  
 Highest peak    2.97  at  0.0453  0.1711  0.3477  [  1.07 A from RE1 ] 
 Deepest hole   -1.80  at  0.1757  0.2254  0.1970  [  1.32 A from C28 ] 
 C(28) - carbon atom from oner of the carbonyl fragments directly connected to Re(1) metal center. 
;

_computing_data_collection       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+5.0652P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9264
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.90759(3) 0.81472(2) 0.70926(2) 0.01612(8) Uani 1 1 d . . . . .
Cl1 Cl 0.7946(2) 0.98266(17) 0.59542(11) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.7982(7) 0.5711(5) 0.6477(4) 0.0336(13) Uani 1 1 d . . . . .
O2 O 0.5319(7) 0.9205(7) 0.7754(4) 0.0437(16) Uani 1 1 d . . . . .
O3 O 1.0219(8) 0.6022(7) 0.8494(4) 0.0422(15) Uani 1 1 d . . . . .
N1 N 1.0129(6) 0.9986(5) 0.7271(3) 0.0162(10) Uani 1 1 d . . . . .
N2 N 1.1617(6) 0.7634(5) 0.6525(3) 0.0136(10) Uani 1 1 d . . . . .
N3 N 0.7062(7) 1.2335(6) 0.8471(4) 0.0219(12) Uani 1 1 d . . . . .
C1 C 1.3898(8) 0.8585(7) 0.5920(5) 0.0250(15) Uani 1 1 d . . . . .
H1A H 1.4133 0.9527 0.5892 0.038 Uiso 1 1 calc R U . . .
H1B H 1.4892 0.7812 0.6155 0.038 Uiso 1 1 calc R U . . .
H1C H 1.3739 0.8352 0.5408 0.038 Uiso 1 1 calc R U . . .
C2 C 1.2277(8) 0.8679(6) 0.6382(4) 0.0156(12) Uani 1 1 d . . . . .
C3 C 1.1360(7) 1.0066(6) 0.6729(4) 0.0180(12) Uani 1 1 d . . . . .
C4 C 1.1814(9) 1.1316(6) 0.6541(4) 0.0215(14) Uani 1 1 d . . . . .
H4A H 1.2717 1.1313 0.6174 0.026 Uiso 1 1 calc R U . . .
C5 C 1.0956(9) 1.2584(7) 0.6885(4) 0.0248(14) Uani 1 1 d . . . . .
H5A H 1.1184 1.3482 0.6734 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9765(9) 1.2489(6) 0.7452(5) 0.0246(15) Uani 1 1 d . . . . .
H6A H 0.9192 1.3331 0.7714 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9368(8) 1.1181(6) 0.7658(4) 0.0187(13) Uani 1 1 d . . . . .
C8 C 0.8294(8) 1.1147(7) 0.8357(4) 0.0189(13) Uani 1 1 d . . . . .
C9 C 0.8851(11) 0.9806(8) 0.8918(5) 0.0321(17) Uani 1 1 d . . . . .
H9A H 0.9817 0.9045 0.8699 0.048 Uiso 1 1 calc R U . . .
H9B H 0.9242 1.0070 0.9383 0.048 Uiso 1 1 calc R U . . .
H9C H 0.7854 0.9434 0.9036 0.048 Uiso 1 1 calc R U . . .
C10 C 1.2584(8) 0.6178(6) 0.6307(4) 0.0170(12) Uani 1 1 d . . . . .
C11 C 1.2255(8) 0.5754(6) 0.5620(4) 0.0177(12) Uani 1 1 d . . . . .
C12 C 1.3240(9) 0.4352(7) 0.5426(5) 0.0249(15) Uani 1 1 d . . . . .
H12A H 1.3019 0.4023 0.4964 0.030 Uiso 1 1 calc R U . . .
C13 C 1.4536(9) 0.3436(7) 0.5902(5) 0.0266(16) Uani 1 1 d . . . . .
H13A H 1.5223 0.2500 0.5757 0.032 Uiso 1 1 calc R U . . .
C14 C 1.4826(8) 0.3892(7) 0.6590(4) 0.0228(14) Uani 1 1 d . . . . .
H14A H 1.5685 0.3243 0.6920 0.027 Uiso 1 1 calc R U . . .
C15 C 1.3882(8) 0.5280(7) 0.6808(4) 0.0207(13) Uani 1 1 d . . . . .
C16 C 1.0951(9) 0.6765(7) 0.5062(4) 0.0269(15) Uani 1 1 d . . . . .
H16A H 1.0921 0.6250 0.4615 0.040 Uiso 1 1 calc R U . . .
H16B H 0.9780 0.7063 0.5301 0.040 Uiso 1 1 calc R U . . .
H16C H 1.1307 0.7637 0.4907 0.040 Uiso 1 1 calc R U . . .
C17 C 1.4277(10) 0.5760(8) 0.7532(5) 0.0292(16) Uani 1 1 d . . . . .
H17A H 1.3498 0.6755 0.7596 0.044 Uiso 1 1 calc R U . . .
H17B H 1.4090 0.5087 0.7955 0.044 Uiso 1 1 calc R U . . .
H17C H 1.5502 0.5754 0.7522 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6190(8) 1.2529(7) 0.9187(4) 0.0221(13) Uani 1 1 d . . . . .
C19 C 0.7027(9) 1.2959(8) 0.9755(5) 0.0265(15) Uani 1 1 d . . . . .
C20 C 0.6132(11) 1.3246(10) 1.0444(5) 0.0360(18) Uani 1 1 d . . . . .
H20A H 0.6688 1.3520 1.0839 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4472(11) 1.3143(10) 1.0566(5) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.3893 1.3327 1.1042 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3654(10) 1.2768(10) 0.9984(6) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.2505 1.2694 1.0070 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4460(9) 1.2495(8) 0.9279(5) 0.0307(16) Uani 1 1 d . . . . .
C24 C 0.8791(10) 1.3172(10) 0.9631(5) 0.0364(18) Uani 1 1 d . . . . .
H24A H 0.9231 1.2923 0.9121 0.055 Uiso 1 1 calc R U . . .
H24B H 0.8689 1.4199 0.9684 0.055 Uiso 1 1 calc R U . . .
H24C H 0.9609 1.2534 1.0007 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3522(11) 1.2144(12) 0.8639(6) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.4298 1.1987 0.8191 0.072 Uiso 1 1 calc R U . . .
H25B H 0.3203 1.1253 0.8792 0.072 Uiso 1 1 calc R U . . .
H25C H 0.2455 1.2964 0.8519 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8383(8) 0.6629(7) 0.6713(4) 0.0195(13) Uani 1 1 d . . . . .
C27 C 0.6736(8) 0.8821(7) 0.7527(5) 0.0250(15) Uani 1 1 d . . . . .
C28 C 0.9855(9) 0.6834(8) 0.8002(4) 0.0243(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C26 1.908(7) . ?
Re1 C27 1.932(7) . ?
Re1 C28 1.947(7) . ?
Re1 N2 2.163(5) . ?
Re1 N1 2.242(5) . ?
Re1 Cl1 2.4755(17) . ?
O1 C26 1.151(8) . ?
O2 C27 1.145(9) . ?
O3 C28 1.098(9) . ?
N1 C7 1.358(8) . ?
N1 C3 1.359(9) . ?
N2 C2 1.277(8) . ?
N2 C10 1.454(7) . ?
N3 C8 1.282(8) . ?
N3 C18 1.419(9) . ?
C1 C2 1.486(9) . ?
C2 C3 1.486(8) . ?
C3 C4 1.370(9) . ?
C4 C5 1.384(9) . ?
C5 C6 1.370(11) . ?
C6 C7 1.405(8) . ?
C7 C8 1.480(10) . ?
C8 C9 1.512(9) . ?
C10 C11 1.385(9) . ?
C10 C15 1.412(8) . ?
C11 C12 1.401(8) . ?
C11 C16 1.515(9) . ?
C12 C13 1.390(10) . ?
C13 C14 1.391(11) . ?
C14 C15 1.396(8) . ?
C15 C17 1.487(10) . ?
C18 C23 1.399(10) . ?
C18 C19 1.401(10) . ?
C19 C20 1.393(11) . ?
C19 C24 1.495(11) . ?
C20 C21 1.371(12) . ?
C21 C22 1.383(13) . ?
C22 C23 1.391(12) . ?
C23 C25 1.513(12) . ?

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
C26 Re1 C27 86.8(3) . . ?
C26 Re1 C28 87.8(3) . . ?
C27 Re1 C28 89.9(3) . . ?
C26 Re1 N2 96.2(2) . . ?
C27 Re1 N2 173.3(2) . . ?
C28 Re1 N2 96.2(3) . . ?
C26 Re1 N1 167.0(3) . . ?
C27 Re1 N1 102.1(2) . . ?
C28 Re1 N1 101.6(2) . . ?
N2 Re1 N1 74.10(19) . . ?
C26 Re1 Cl1 91.2(2) . . ?
C27 Re1 Cl1 87.6(2) . . ?
C28 Re1 Cl1 177.4(2) . . ?
N2 Re1 Cl1 86.27(14) . . ?
N1 Re1 Cl1 79.72(14) . . ?
C7 N1 C3 118.3(5) . . ?
C7 N1 Re1 128.2(4) . . ?
C3 N1 Re1 110.1(4) . . ?
C2 N2 C10 119.5(5) . . ?
C2 N2 Re1 117.2(4) . . ?
C10 N2 Re1 123.3(4) . . ?
C8 N3 C18 120.8(6) . . ?
N2 C2 C1 124.9(6) . . ?
N2 C2 C3 116.3(6) . . ?
C1 C2 C3 118.7(5) . . ?
N1 C3 C4 122.7(6) . . ?
N1 C3 C2 115.7(5) . . ?
C4 C3 C2 121.4(6) . . ?
C3 C4 C5 120.0(7) . . ?
C6 C5 C4 117.2(6) . . ?
C5 C6 C7 121.7(6) . . ?
N1 C7 C6 119.7(7) . . ?
N1 C7 C8 123.5(5) . . ?
C6 C7 C8 116.3(6) . . ?
N3 C8 C7 116.2(6) . . ?
N3 C8 C9 125.0(7) . . ?
C7 C8 C9 118.3(5) . . ?
C11 C10 C15 123.2(6) . . ?
C11 C10 N2 119.8(5) . . ?
C15 C10 N2 117.0(6) . . ?
C10 C11 C12 117.9(6) . . ?
C10 C11 C16 122.8(5) . . ?
C12 C11 C16 119.2(6) . . ?
C13 C12 C11 120.7(7) . . ?
C12 C13 C14 119.9(6) . . ?
C13 C14 C15 121.5(6) . . ?
C14 C15 C10 116.7(6) . . ?
C14 C15 C17 120.3(6) . . ?
C10 C15 C17 123.0(6) . . ?
C23 C18 C19 121.5(7) . . ?
C23 C18 N3 120.5(7) . . ?
C19 C18 N3 117.4(6) . . ?
C20 C19 C18 117.9(7) . . ?
C20 C19 C24 120.0(7) . . ?
C18 C19 C24 122.0(7) . . ?
C21 C20 C19 121.9(8) . . ?
C20 C21 C22 119.0(8) . . ?
C21 C22 C23 122.1(8) . . ?
C22 C23 C18 117.5(7) . . ?
C22 C23 C25 121.5(7) . . ?
C18 C23 C25 121.0(8) . . ?
O1 C26 Re1 179.1(7) . . ?
O2 C27 Re1 176.7(7) . . ?
O3 C28 Re1 174.0(6) . . ?

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
C10 N2 C2 C1 7.6(10) . . . . ?
Re1 N2 C2 C1 -172.5(5) . . . . ?
C10 N2 C2 C3 -170.4(5) . . . . ?
Re1 N2 C2 C3 9.5(7) . . . . ?
C7 N1 C3 C4 -2.4(9) . . . . ?
Re1 N1 C3 C4 158.4(6) . . . . ?
C7 N1 C3 C2 173.9(5) . . . . ?
Re1 N1 C3 C2 -25.3(6) . . . . ?
N2 C2 C3 N1 11.8(8) . . . . ?
C1 C2 C3 N1 -166.3(6) . . . . ?
N2 C2 C3 C4 -171.8(6) . . . . ?
C1 C2 C3 C4 10.1(9) . . . . ?
N1 C3 C4 C5 -2.7(11) . . . . ?
C2 C3 C4 C5 -178.8(6) . . . . ?
C3 C4 C5 C6 5.1(11) . . . . ?
C4 C5 C6 C7 -2.6(11) . . . . ?
C3 N1 C7 C6 4.9(9) . . . . ?
Re1 N1 C7 C6 -152.0(5) . . . . ?
C3 N1 C7 C8 -167.1(6) . . . . ?
Re1 N1 C7 C8 36.0(8) . . . . ?
C5 C6 C7 N1 -2.4(10) . . . . ?
C5 C6 C7 C8 170.2(6) . . . . ?
C18 N3 C8 C7 -167.1(6) . . . . ?
C18 N3 C8 C9 5.4(10) . . . . ?
N1 C7 C8 N3 -149.4(6) . . . . ?
C6 C7 C8 N3 38.4(8) . . . . ?
N1 C7 C8 C9 37.6(9) . . . . ?
C6 C7 C8 C9 -134.6(7) . . . . ?
C2 N2 C10 C11 -94.1(7) . . . . ?
Re1 N2 C10 C11 86.0(7) . . . . ?
C2 N2 C10 C15 83.4(8) . . . . ?
Re1 N2 C10 C15 -96.5(6) . . . . ?
C15 C10 C11 C12 1.4(10) . . . . ?
N2 C10 C11 C12 178.8(6) . . . . ?
C15 C10 C11 C16 -175.5(6) . . . . ?
N2 C10 C11 C16 1.9(10) . . . . ?
C10 C11 C12 C13 -1.7(10) . . . . ?
C16 C11 C12 C13 175.4(7) . . . . ?
C11 C12 C13 C14 2.1(11) . . . . ?
C12 C13 C14 C15 -2.3(11) . . . . ?
C13 C14 C15 C10 2.0(10) . . . . ?
C13 C14 C15 C17 -177.3(7) . . . . ?
C11 C10 C15 C14 -1.6(10) . . . . ?
N2 C10 C15 C14 -179.0(6) . . . . ?
C11 C10 C15 C17 177.7(7) . . . . ?
N2 C10 C15 C17 0.2(10) . . . . ?
C8 N3 C18 C23 -107.9(8) . . . . ?
C8 N3 C18 C19 81.0(8) . . . . ?
C23 C18 C19 C20 4.9(10) . . . . ?
N3 C18 C19 C20 175.9(6) . . . . ?
C23 C18 C19 C24 -172.6(7) . . . . ?
N3 C18 C19 C24 -1.6(10) . . . . ?
C18 C19 C20 C21 -1.2(12) . . . . ?
C24 C19 C20 C21 176.3(8) . . . . ?
C19 C20 C21 C22 -1.1(13) . . . . ?
C20 C21 C22 C23 -0.2(14) . . . . ?
C21 C22 C23 C18 3.6(13) . . . . ?
C21 C22 C23 C25 -177.6(9) . . . . ?
C19 C18 C23 C22 -6.1(11) . . . . ?
N3 C18 C23 C22 -176.8(7) . . . . ?
C19 C18 C23 C25 175.1(8) . . . . ?
N3 C18 C23 C25 4.4(11) . . . . ?

_refine_diff_density_max         2.971
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.217



# start Validation Reply Form
_vrf_PLAT029_dr101_5             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.918 Note  
RESPONSE: Experiment was cut short due to an instrument cooling system
 malfunction and sample decomposition. However, collected data were enough to
 resolve the structure and obtain satisfactory values of refinement parameters
 due to non-merohedral twinning of the sample. Considering the difficulties in
 growing acceptable quality crystals for this particular compound it was
 decided to use only already collected data for structural model refinement.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_dr110
_database_code_depnum_ccdc_archive 'CCDC 1419513'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C28 H27 Br N3 O3 Re'
_chemical_formula_weight         719.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.1121(2)
_cell_length_b                   9.8192(3)
_cell_length_c                   17.6928(5)
_cell_angle_alpha                84.7500(16)
_cell_angle_beta                 87.4045(15)
_cell_angle_gamma                72.1162(14)
_cell_volume                     1335.37(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.080
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15777
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6601
_reflns_number_gt                6098
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0310P)²+0.4994P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6601
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.41391(2) 0.80356(2) 0.21132(2) 0.02599(5) Uani 1 1 d . . . . .
Br1 Br 0.29008(5) 0.97334(4) 0.09088(2) 0.04153(9) Uani 1 1 d . . . . .
O1 O 0.3079(4) 0.5608(3) 0.15196(18) 0.0543(7) Uani 1 1 d . . . . .
O2 O 0.5263(4) 0.6026(4) 0.35127(19) 0.0622(8) Uani 1 1 d . . . . .
O3 O 0.0443(4) 0.9052(4) 0.2776(2) 0.0646(9) Uani 1 1 d . . . . .
N1 N 0.6641(3) 0.7524(3) 0.15499(14) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.5169(3) 0.9859(3) 0.22783(14) 0.0261(5) Uani 1 1 d . . . . .
N3 N 0.2089(3) 1.2204(3) 0.34333(15) 0.0339(6) Uani 1 1 d . . . . .
C1 C 0.8955(4) 0.8417(4) 0.0962(2) 0.0368(7) Uani 1 1 d . . . . .
H1A H 0.9207 0.9315 0.0930 0.055 Uiso 1 1 calc R U . . .
H1B H 0.9889 0.7680 0.1207 0.055 Uiso 1 1 calc R U . . .
H1C H 0.8824 0.8171 0.0460 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7317(4) 0.8551(3) 0.14093(17) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.6410(4) 0.9919(3) 0.17382(17) 0.0279(6) Uani 1 1 d . . . . .
C4 C 0.6839(4) 1.1146(4) 0.1525(2) 0.0367(7) Uani 1 1 d . . . . .
H4A H 0.7711 1.1137 0.1163 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5958(5) 1.2402(4) 0.1853(2) 0.0410(8) Uani 1 1 d . . . . .
H5A H 0.6176 1.3261 0.1694 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4755(5) 1.2349(3) 0.2419(2) 0.0377(7) Uani 1 1 d . . . . .
H6A H 0.4176 1.3172 0.2659 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4401(4) 1.1060(3) 0.26363(18) 0.0295(6) Uani 1 1 d . . . . .
C8 C 0.3303(4) 1.1051(3) 0.33409(18) 0.0312(6) Uani 1 1 d . . . . .
C9 C 0.3881(6) 0.9792(4) 0.3925(2) 0.0472(9) Uani 1 1 d . . . . .
H9A H 0.4819 0.9055 0.3718 0.071 Uiso 1 1 calc R U . . .
H9B H 0.4262 1.0097 0.4368 0.071 Uiso 1 1 calc R U . . .
H9C H 0.2932 0.9423 0.4060 0.071 Uiso 1 1 calc R U . . .
C10 C 0.7606(4) 0.6102(3) 0.13316(17) 0.0274(6) Uani 1 1 d . . . . .
C11 C 0.7298(4) 0.5676(3) 0.06338(18) 0.0305(6) Uani 1 1 d . . . . .
C12 C 0.8255(5) 0.4313(4) 0.0447(2) 0.0389(7) Uani 1 1 d . . . . .
H12A H 0.8066 0.4006 -0.0014 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9480(5) 0.3403(4) 0.0928(2) 0.0423(8) Uani 1 1 d . . . . .
H13A H 1.0105 0.2493 0.0791 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9776(4) 0.3854(4) 0.1616(2) 0.0410(8) Uani 1 1 d . . . . .
H14A H 1.0607 0.3242 0.1939 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8843(4) 0.5207(3) 0.18293(19) 0.0328(7) Uani 1 1 d . . . . .
C16 C 0.6042(5) 0.6670(4) 0.0069(2) 0.0416(8) Uani 1 1 d . . . . .
H16A H 0.5487 0.7565 0.0284 0.062 Uiso 1 1 calc R U . . .
H16B H 0.6660 0.6841 -0.0387 0.062 Uiso 1 1 calc R U . . .
H16C H 0.5183 0.6236 -0.0047 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9252(5) 0.5694(4) 0.2566(2) 0.0451(9) Uani 1 1 d . . . . .
H17A H 0.8501 0.6646 0.2631 0.068 Uiso 1 1 calc R U . . .
H17B H 0.9079 0.5050 0.2981 0.068 Uiso 1 1 calc R U . . .
H17C H 1.0436 0.5696 0.2552 0.068 Uiso 1 1 calc R U . . .
C18 C 0.1206(4) 1.2448(4) 0.41469(19) 0.0368(7) Uani 1 1 d . . . . .
C19 C -0.0482(5) 1.2375(5) 0.4243(2) 0.0483(9) Uani 1 1 d . . . . .
C20 C -0.1299(6) 1.2707(5) 0.4949(3) 0.0626(12) Uani 1 1 d . . . . .
H20A H -0.2413 1.2641 0.5033 0.075 Uiso 1 1 calc R U . . .
C21 C -0.0524(6) 1.3120(6) 0.5511(3) 0.0638(12) Uani 1 1 d . . . . .
H21A H -0.1097 1.3316 0.5975 0.077 Uiso 1 1 calc R U . . .
C22 C 0.1113(6) 1.3246(5) 0.5394(2) 0.0574(11) Uani 1 1 d . . . . .
H22A H 0.1635 1.3546 0.5778 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1997(5) 1.2930(4) 0.4708(2) 0.0434(8) Uani 1 1 d . . . . .
C24 C -0.1400(6) 1.1987(7) 0.3624(3) 0.0825(18) Uani 1 1 d . . . . .
H24A H -0.2540 1.1995 0.3799 0.124 Uiso 1 1 calc R U . . .
H24B H -0.1487 1.2671 0.3192 0.124 Uiso 1 1 calc R U . . .
H24C H -0.0763 1.1046 0.3482 0.124 Uiso 1 1 calc R U . . .
C25 C 0.3752(5) 1.3149(6) 0.4579(3) 0.0584(11) Uani 1 1 d . . . . .
H25A H 0.4185 1.2884 0.4082 0.088 Uiso 1 1 calc R U . . .
H25B H 0.3650 1.4141 0.4618 0.088 Uiso 1 1 calc R U . . .
H25C H 0.4537 1.2563 0.4954 0.088 Uiso 1 1 calc R U . . .
C26 C 0.3463(4) 0.6526(4) 0.1748(2) 0.0354(7) Uani 1 1 d . . . . .
C27 C 0.4907(5) 0.6766(4) 0.3015(2) 0.0415(8) Uani 1 1 d . . . . .
C28 C 0.1833(5) 0.8692(4) 0.2553(2) 0.0394(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C26 1.903(3) . ?
Re1 C28 1.933(3) . ?
Re1 C27 1.934(4) . ?
Re1 N1 2.156(2) . ?
Re1 N2 2.242(2) . ?
Re1 Br1 2.6162(4) . ?
O1 C26 1.151(4) . ?
O2 C27 1.078(5) . ?
O3 C28 1.138(4) . ?
N1 C2 1.288(4) . ?
N1 C10 1.453(4) . ?
N2 C7 1.353(4) . ?
N2 C3 1.367(4) . ?
N3 C8 1.271(4) . ?
N3 C18 1.426(4) . ?
C1 C2 1.493(4) . ?
C2 C3 1.477(4) . ?
C3 C4 1.371(4) . ?
C4 C5 1.386(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.398(4) . ?
C7 C8 1.500(4) . ?
C8 C9 1.506(5) . ?
C10 C11 1.396(4) . ?
C10 C15 1.397(4) . ?
C11 C12 1.386(4) . ?
C11 C16 1.514(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.389(5) . ?
C15 C17 1.512(5) . ?
C18 C19 1.395(5) . ?
C18 C23 1.398(5) . ?
C19 C20 1.404(6) . ?
C19 C24 1.491(6) . ?
C20 C21 1.355(7) . ?
C21 C22 1.377(6) . ?
C22 C23 1.392(5) . ?
C23 C25 1.508(6) . ?

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
C26 Re1 C28 86.84(14) . . ?
C26 Re1 C27 86.87(15) . . ?
C28 Re1 C27 89.94(16) . . ?
C26 Re1 N1 96.07(12) . . ?
C28 Re1 N1 173.77(12) . . ?
C27 Re1 N1 95.71(12) . . ?
C26 Re1 N2 167.16(12) . . ?
C28 Re1 N2 101.93(12) . . ?
C27 Re1 N2 102.34(13) . . ?
N1 Re1 N2 74.32(9) . . ?
C26 Re1 Br1 91.08(10) . . ?
C28 Re1 Br1 86.85(12) . . ?
C27 Re1 Br1 176.28(10) . . ?
N1 Re1 Br1 87.59(7) . . ?
N2 Re1 Br1 80.19(6) . . ?
C2 N1 C10 118.7(3) . . ?
C2 N1 Re1 117.2(2) . . ?
C10 N1 Re1 124.13(19) . . ?
C7 N2 C3 117.5(3) . . ?
C7 N2 Re1 128.5(2) . . ?
C3 N2 Re1 110.20(19) . . ?
C8 N3 C18 121.1(3) . . ?
N1 C2 C3 116.6(3) . . ?
N1 C2 C1 124.1(3) . . ?
C3 C2 C1 119.3(3) . . ?
N2 C3 C4 123.0(3) . . ?
N2 C3 C2 115.6(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C5 C4 118.5(3) . . ?
C5 C6 C7 120.2(3) . . ?
N2 C7 C6 121.3(3) . . ?
N2 C7 C8 122.3(3) . . ?
C6 C7 C8 115.9(3) . . ?
N3 C8 C7 115.8(3) . . ?
N3 C8 C9 125.4(3) . . ?
C7 C8 C9 118.0(3) . . ?
C11 C10 C15 121.9(3) . . ?
C11 C10 N1 119.7(3) . . ?
C15 C10 N1 118.3(3) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C16 119.8(3) . . ?
C10 C11 C16 122.3(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 119.7(3) . . ?
C13 C14 C15 120.8(3) . . ?
C14 C15 C10 118.2(3) . . ?
C14 C15 C17 119.5(3) . . ?
C10 C15 C17 122.1(3) . . ?
C19 C18 C23 121.3(3) . . ?
C19 C18 N3 120.3(3) . . ?
C23 C18 N3 117.9(3) . . ?
C18 C19 C20 117.0(4) . . ?
C18 C19 C24 121.9(4) . . ?
C20 C19 C24 121.1(4) . . ?
C21 C20 C19 122.4(4) . . ?
C20 C21 C22 119.8(4) . . ?
C21 C22 C23 120.7(4) . . ?
C22 C23 C18 118.7(4) . . ?
C22 C23 C25 119.7(4) . . ?
C18 C23 C25 121.6(3) . . ?
O1 C26 Re1 178.9(3) . . ?
O2 C27 Re1 176.0(4) . . ?
O3 C28 Re1 176.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C2 C3 -171.5(3) . . . . ?
Re1 N1 C2 C3 7.8(3) . . . . ?
C10 N1 C2 C1 6.7(4) . . . . ?
Re1 N1 C2 C1 -174.1(2) . . . . ?
C7 N2 C3 C4 -3.1(4) . . . . ?
Re1 N2 C3 C4 156.7(3) . . . . ?
C7 N2 C3 C2 175.0(3) . . . . ?
Re1 N2 C3 C2 -25.2(3) . . . . ?
N1 C2 C3 N2 12.9(4) . . . . ?
C1 C2 C3 N2 -165.4(3) . . . . ?
N1 C2 C3 C4 -169.0(3) . . . . ?
C1 C2 C3 C4 12.8(4) . . . . ?
N2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C3 C4 C5 C6 4.1(5) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C3 N2 C7 C6 5.2(4) . . . . ?
Re1 N2 C7 C6 -150.4(3) . . . . ?
C3 N2 C7 C8 -167.1(3) . . . . ?
Re1 N2 C7 C8 37.3(4) . . . . ?
C5 C6 C7 N2 -2.7(5) . . . . ?
C5 C6 C7 C8 170.1(3) . . . . ?
C18 N3 C8 C7 -166.1(3) . . . . ?
C18 N3 C8 C9 4.2(5) . . . . ?
N2 C7 C8 N3 -149.8(3) . . . . ?
C6 C7 C8 N3 37.5(4) . . . . ?
N2 C7 C8 C9 39.2(4) . . . . ?
C6 C7 C8 C9 -133.5(3) . . . . ?
C2 N1 C10 C11 -94.4(4) . . . . ?
Re1 N1 C10 C11 86.5(3) . . . . ?
C2 N1 C10 C15 84.7(4) . . . . ?
Re1 N1 C10 C15 -94.5(3) . . . . ?
C15 C10 C11 C12 0.6(5) . . . . ?
N1 C10 C11 C12 179.6(3) . . . . ?
C15 C10 C11 C16 -176.1(3) . . . . ?
N1 C10 C11 C16 2.9(5) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C16 C11 C12 C13 176.4(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C10 -0.2(5) . . . . ?
C13 C14 C15 C17 -177.1(3) . . . . ?
C11 C10 C15 C14 -0.4(5) . . . . ?
N1 C10 C15 C14 -179.4(3) . . . . ?
C11 C10 C15 C17 176.5(3) . . . . ?
N1 C10 C15 C17 -2.5(5) . . . . ?
C8 N3 C18 C19 -106.8(4) . . . . ?
C8 N3 C18 C23 80.9(4) . . . . ?
C23 C18 C19 C20 -4.5(6) . . . . ?
N3 C18 C19 C20 -176.6(4) . . . . ?
C23 C18 C19 C24 174.5(5) . . . . ?
N3 C18 C19 C24 2.5(6) . . . . ?
C18 C19 C20 C21 1.7(7) . . . . ?
C24 C19 C20 C21 -177.3(5) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C20 C21 C22 C23 -1.2(8) . . . . ?
C21 C22 C23 C18 -1.5(7) . . . . ?
C21 C22 C23 C25 176.9(5) . . . . ?
C19 C18 C23 C22 4.4(6) . . . . ?
N3 C18 C23 C22 176.7(3) . . . . ?
C19 C18 C23 C25 -173.9(4) . . . . ?
N3 C18 C23 C25 -1.7(5) . . . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_dr137a
_database_code_depnum_ccdc_archive 'CCDC 1419514'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C72.50 H87 Cl3 N6 O6 Re2'
_chemical_formula_weight         1617.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.5780(7)
_cell_length_b                   31.7032(14)
_cell_length_c                   15.4332(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.164(2)
_cell_angle_gamma                90
_cell_volume                     7107.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             3252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.570
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90955
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.285
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17653
_reflns_number_gt                13918
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0430P)²+113.4671P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17653
_refine_ls_number_parameters     847
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.076
_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 0.61330(2) 0.34188(2) 0.20750(2) 0.02398(8) Uani 1 1 d . . . . .
Re2 Re 0.72598(2) 0.47169(2) 0.57139(2) 0.02864(9) Uani 1 1 d . . . . .
Cl1 Cl 0.64951(15) 0.26697(6) 0.25539(15) 0.0340(4) Uani 1 1 d . . . . .
Cl2 Cl 0.84176(16) 0.52634(7) 0.64919(16) 0.0394(5) Uani 1 1 d . . . . .
O1 O 0.5458(5) 0.43163(19) 0.1513(5) 0.0464(17) Uani 1 1 d . . . . .
O2 O 0.7548(5) 0.3816(2) 0.3806(5) 0.0536(19) Uani 1 1 d . . . . .
O3 O 0.4861(5) 0.3378(2) 0.3200(5) 0.0465(17) Uani 1 1 d . . . . .
O4 O 0.5785(5) 0.4136(2) 0.4439(5) 0.0510(18) Uani 1 1 d . . . . .
O5 O 0.6559(7) 0.4536(3) 0.7283(6) 0.067(2) Uani 1 1 d . . . . .
O6 O 0.5753(5) 0.5394(2) 0.5105(5) 0.0467(16) Uani 1 1 d . . . . .
N1 N 0.5360(4) 0.31058(19) 0.0730(4) 0.0256(13) Uani 1 1 d . . . . .
N2 N 0.7065(5) 0.33897(19) 0.1323(5) 0.0271(13) Uani 1 1 d . . . . .
N3 N 0.3326(5) 0.3401(3) 0.0584(6) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.7994(5) 0.4755(2) 0.4721(4) 0.0263(13) Uani 1 1 d . . . . .
N5 N 0.8353(5) 0.4245(2) 0.6178(5) 0.0304(14) Uani 1 1 d . . . . .
N6 N 0.7206(5) 0.5701(2) 0.3715(5) 0.0373(17) Uani 1 1 d . . . . .
C1 C 0.7419(7) 0.3112(3) -0.0003(7) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.7093 0.2936 -0.0545 0.065 Uiso 1 1 calc R U . . .
H1B H 0.7557 0.3387 -0.0212 0.065 Uiso 1 1 calc R U . . .
H1C H 0.7995 0.2973 0.0375 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6828(6) 0.3172(2) 0.0563(5) 0.0262(15) Uani 1 1 d . . . . .
C3 C 0.5899(6) 0.2991(2) 0.0248(5) 0.0282(16) Uani 1 1 d . . . . .
C4 C 0.5576(7) 0.2729(3) -0.0536(6) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.5964 0.2655 -0.0865 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4693(7) 0.2582(3) -0.0818(7) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.4465 0.2395 -0.1332 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4139(7) 0.2707(3) -0.0347(7) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.3517 0.2616 -0.0552 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4488(6) 0.2970(3) 0.0442(6) 0.0325(18) Uani 1 1 d . . . . .
C8 C 0.3836(6) 0.3084(3) 0.0913(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.3800(7) 0.2768(3) 0.1610(9) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.4380 0.2774 0.2145 0.079 Uiso 1 1 calc R U . . .
H9B H 0.3707 0.2486 0.1330 0.079 Uiso 1 1 calc R U . . .
H9C H 0.3289 0.2836 0.1814 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7951(6) 0.3602(3) 0.1671(7) 0.0368(19) Uani 1 1 d . . . . .
C11 C 0.8700(7) 0.3398(4) 0.2315(8) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.9521(8) 0.3623(4) 0.2691(10) 0.064(3) Uani 1 1 d . . . . .
H12A H 1.0044 0.3488 0.3126 0.077 Uiso 1 1 calc R U . . .
C13 C 0.9588(8) 0.4026(5) 0.2451(11) 0.075(4) Uani 1 1 d . . . . .
H13A H 1.0149 0.4176 0.2731 0.090 Uiso 1 1 calc R U . . .
C14 C 0.8848(9) 0.4221(4) 0.1803(11) 0.069(4) Uani 1 1 d . . . . .
H14A H 0.8911 0.4504 0.1633 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8009(7) 0.4018(3) 0.1387(8) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.8689(7) 0.2938(4) 0.2584(8) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.8055 0.2827 0.2245 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8901(9) 0.2874(5) 0.3612(9) 0.074(4) Uani 1 1 d . . . . .
H17A H 0.8884 0.2572 0.3742 0.111 Uiso 1 1 calc R U . . .
H17B H 0.9514 0.2986 0.3964 0.111 Uiso 1 1 calc R U . . .
H17C H 0.8441 0.3023 0.3795 0.111 Uiso 1 1 calc R U . . .
C18 C 0.9356(8) 0.2683(4) 0.2259(10) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.9207 0.2728 0.1593 0.100 Uiso 1 1 calc R U . . .
H18B H 0.9988 0.2775 0.2602 0.100 Uiso 1 1 calc R U . . .
H18C H 0.9297 0.2382 0.2376 0.100 Uiso 1 1 calc R U . . .
C19 C 0.7227(8) 0.4236(3) 0.0659(8) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.6659 0.4064 0.0550 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7050(10) 0.4686(3) 0.0979(10) 0.068(4) Uani 1 1 d . . . . .
H20A H 0.6534 0.4818 0.0485 0.102 Uiso 1 1 calc R U . . .
H20B H 0.6900 0.4661 0.1542 0.102 Uiso 1 1 calc R U . . .
H20C H 0.7603 0.4859 0.1110 0.102 Uiso 1 1 calc R U . . .
C21 C 0.7369(12) 0.4274(4) -0.0272(10) 0.083(5) Uani 1 1 d . . . . .
H21A H 0.6840 0.4418 -0.0723 0.125 Uiso 1 1 calc R U . . .
H21B H 0.7931 0.4436 -0.0183 0.125 Uiso 1 1 calc R U . . .
H21C H 0.7428 0.3991 -0.0503 0.125 Uiso 1 1 calc R U . . .
C22 C 0.2559(7) 0.3507(4) 0.0870(9) 0.057(3) Uani 1 1 d . U . . .
C23 C 0.1774(9) 0.3255(5) 0.0573(14) 0.096(5) Uani 1 1 d D U . . .
C24 C 0.1023(10) 0.3382(6) 0.0807(15) 0.110(6) Uani 1 1 d . U . . .
H24A H 0.0475 0.3219 0.0608 0.132 Uiso 1 1 calc R U . . .
C25 C 0.1073(11) 0.3731(5) 0.1305(14) 0.096(5) Uani 1 1 d . U . . .
H25A H 0.0561 0.3809 0.1467 0.116 Uiso 1 1 calc R U . . .
C26 C 0.1833(9) 0.3977(4) 0.1587(10) 0.068(3) Uani 1 1 d . U . . .
H26A H 0.1843 0.4223 0.1941 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2613(7) 0.3875(3) 0.1366(8) 0.047(2) Uani 1 1 d . U . . .
C28A C 0.174(4) 0.2768(9) 0.034(5) 0.108(18) Uani 0.25 1 d D . P A 1
H28A H 0.2353 0.2671 0.0330 0.129 Uiso 0.25 1 calc R U P A 1
C29A C 0.107(5) 0.286(2) -0.066(4) 0.096(16) Uani 0.25 1 d D . P A 1
H29A H 0.1324 0.3082 -0.0936 0.144 Uiso 0.25 1 calc R U P A 1
H29B H 0.0984 0.2602 -0.1034 0.144 Uiso 0.25 1 calc R U P A 1
H29C H 0.0478 0.2950 -0.0639 0.144 Uiso 0.25 1 calc R U P A 1
C30A C 0.130(4) 0.2430(19) 0.068(5) 0.085(13) Uani 0.25 1 d D . P A 1
H30A H 0.1688 0.2355 0.1318 0.128 Uiso 0.25 1 calc R U P A 1
H30B H 0.0699 0.2530 0.0677 0.128 Uiso 0.25 1 calc R U P A 1
H30C H 0.1205 0.2181 0.0281 0.128 Uiso 0.25 1 calc R U P A 1
C28B C 0.164(4) 0.2854(15) -0.007(5) 0.108(18) Uani 0.25 1 d D . P A 2
H28B H 0.2237 0.2722 -0.0034 0.129 Uiso 0.25 1 calc R U P A 2
C29B C 0.109(5) 0.304(2) -0.102(5) 0.096(16) Uani 0.25 1 d D . P A 2
H29D H 0.1480 0.3241 -0.1201 0.144 Uiso 0.25 1 calc R U P A 2
H29E H 0.0887 0.2817 -0.1483 0.144 Uiso 0.25 1 calc R U P A 2
H29F H 0.0552 0.3193 -0.0989 0.144 Uiso 0.25 1 calc R U P A 2
C30B C 0.102(6) 0.256(2) 0.016(5) 0.085(13) Uani 0.25 1 d D . P A 2
H30D H 0.1349 0.2432 0.0772 0.128 Uiso 0.25 1 calc R U P A 2
H30E H 0.0485 0.2715 0.0184 0.128 Uiso 0.25 1 calc R U P A 2
H30F H 0.0820 0.2339 -0.0310 0.128 Uiso 0.25 1 calc R U P A 2
C28C C 0.172(5) 0.2902(18) -0.017(4) 0.108(18) Uani 0.25 1 d D . P A 3
H28C H 0.2307 0.2738 0.0082 0.129 Uiso 0.25 1 calc R U P A 3
C29C C 0.163(5) 0.306(2) -0.113(5) 0.096(16) Uani 0.25 1 d D . P A 3
H29G H 0.2124 0.3267 -0.1072 0.144 Uiso 0.25 1 calc R U P A 3
H29H H 0.1689 0.2824 -0.1515 0.144 Uiso 0.25 1 calc R U P A 3
H29I H 0.1033 0.3198 -0.1430 0.144 Uiso 0.25 1 calc R U P A 3
C30C C 0.096(6) 0.260(2) -0.031(5) 0.085(13) Uani 0.25 1 d D . P A 3
H30G H 0.0988 0.2486 0.0285 0.128 Uiso 0.25 1 calc R U P A 3
H30H H 0.0372 0.2740 -0.0622 0.128 Uiso 0.25 1 calc R U P A 3
H30I H 0.1028 0.2366 -0.0707 0.128 Uiso 0.25 1 calc R U P A 3
C28D C 0.160(5) 0.3008(19) -0.037(3) 0.108(18) Uani 0.25 1 d D . P A 4
H28D H 0.2259 0.2985 -0.0311 0.129 Uiso 0.25 1 calc R U P A 4
C29D C 0.121(4) 0.317(2) -0.138(4) 0.096(16) Uani 0.25 1 d D . P A 4
H29J H 0.1323 0.3473 -0.1386 0.144 Uiso 0.25 1 calc R U P A 4
H29K H 0.1510 0.3021 -0.1746 0.144 Uiso 0.25 1 calc R U P A 4
H29L H 0.0545 0.3116 -0.1638 0.144 Uiso 0.25 1 calc R U P A 4
C30D C 0.139(4) 0.2551(18) -0.043(5) 0.085(13) Uani 0.25 1 d D . P A 4
H30J H 0.1623 0.2426 0.0187 0.128 Uiso 0.25 1 calc R U P A 4
H30K H 0.0724 0.2510 -0.0715 0.128 Uiso 0.25 1 calc R U P A 4
H30L H 0.1690 0.2416 -0.0823 0.128 Uiso 0.25 1 calc R U P A 4
C31 C 0.3393(7) 0.4173(3) 0.1582(7) 0.043(2) Uani 1 1 d . . . . .
H31A H 0.3908 0.4026 0.1463 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3113(11) 0.4556(4) 0.0935(9) 0.075(4) Uani 1 1 d . . . . .
H32A H 0.3633 0.4752 0.1083 0.113 Uiso 1 1 calc R U . . .
H32B H 0.2936 0.4463 0.0289 0.113 Uiso 1 1 calc R U . . .
H32C H 0.2591 0.4699 0.1020 0.113 Uiso 1 1 calc R U . . .
C33 C 0.3754(10) 0.4331(4) 0.2569(9) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.4267 0.4526 0.2654 0.099 Uiso 1 1 calc R U . . .
H33B H 0.3262 0.4479 0.2700 0.099 Uiso 1 1 calc R U . . .
H33C H 0.3969 0.4092 0.2995 0.099 Uiso 1 1 calc R U . . .
C34 C 0.5729(6) 0.3977(3) 0.1687(6) 0.0308(17) Uani 1 1 d . . . . .
C35 C 0.7024(6) 0.3665(3) 0.3179(6) 0.0350(19) Uani 1 1 d . . . . .
C36 C 0.5308(6) 0.3395(2) 0.2758(6) 0.0303(17) Uani 1 1 d . . . . .
C37 C 0.9680(7) 0.3903(3) 0.5951(8) 0.049(2) Uani 1 1 d . . . . .
H37A H 1.0000 0.3942 0.5515 0.073 Uiso 1 1 calc R U . . .
H37B H 1.0112 0.3948 0.6587 0.073 Uiso 1 1 calc R U . . .
H37C H 0.9434 0.3616 0.5893 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8894(6) 0.4218(3) 0.5732(6) 0.0311(17) Uani 1 1 d . . . . .
C39 C 0.8759(6) 0.4507(3) 0.4952(6) 0.0294(16) Uani 1 1 d . . . . .
C40 C 0.9382(6) 0.4532(3) 0.4486(7) 0.0375(19) Uani 1 1 d . . . . .
H40A H 0.9903 0.4351 0.4653 0.045 Uiso 1 1 calc R U . . .
C41 C 0.9226(6) 0.4822(3) 0.3781(6) 0.039(2) Uani 1 1 d . . . . .
H41A H 0.9647 0.4850 0.3466 0.046 Uiso 1 1 calc R U . . .
C42 C 0.8463(7) 0.5067(3) 0.3544(6) 0.039(2) Uani 1 1 d . . . . .
H42A H 0.8349 0.5267 0.3056 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7830(6) 0.5031(3) 0.4009(6) 0.0333(18) Uani 1 1 d . . . . .
C44 C 0.7013(7) 0.5313(3) 0.3682(6) 0.0358(19) Uani 1 1 d . . . . .
C45 C 0.6084(7) 0.5108(3) 0.3255(7) 0.044(2) Uani 1 1 d . . . . .
H45A H 0.6149 0.4802 0.3337 0.066 Uiso 1 1 calc R U . . .
H45B H 0.5673 0.5215 0.3558 0.066 Uiso 1 1 calc R U . . .
H45C H 0.5825 0.5175 0.2590 0.066 Uiso 1 1 calc R U . . .
C46 C 0.8448(6) 0.3967(3) 0.6959(6) 0.0297(16) Uani 1 1 d . . . . .
C47 C 0.7947(6) 0.3594(3) 0.6804(6) 0.0350(18) Uani 1 1 d . . . . .
C48 C 0.8054(7) 0.3334(3) 0.7571(7) 0.040(2) Uani 1 1 d . . . . .
H48A H 0.7727 0.3075 0.7482 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8622(7) 0.3447(3) 0.8442(6) 0.042(2) Uani 1 1 d . . . . .
H49A H 0.8687 0.3267 0.8955 0.051 Uiso 1 1 calc R U . . .
C50 C 0.9096(7) 0.3818(3) 0.8581(7) 0.044(2) Uani 1 1 d . . . . .
H50A H 0.9479 0.3895 0.9194 0.053 Uiso 1 1 calc R U . . .
C51 C 0.9034(6) 0.4090(3) 0.7847(6) 0.0359(19) Uani 1 1 d . . . . .
C52 C 0.7318(7) 0.3450(3) 0.5835(7) 0.041(2) Uani 1 1 d . . . . .
H52A H 0.7287 0.3681 0.5383 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7694(9) 0.3058(3) 0.5537(8) 0.060(3) Uani 1 1 d . . . . .
H53A H 0.8318 0.3114 0.5550 0.090 Uiso 1 1 calc R U . . .
H53B H 0.7713 0.2825 0.5962 0.090 Uiso 1 1 calc R U . . .
H53C H 0.7296 0.2980 0.4905 0.090 Uiso 1 1 calc R U . . .
C54 C 0.6347(8) 0.3367(4) 0.5818(9) 0.062(3) Uani 1 1 d . . . . .
H54A H 0.6111 0.3623 0.6012 0.094 Uiso 1 1 calc R U . . .
H54B H 0.5945 0.3290 0.5187 0.094 Uiso 1 1 calc R U . . .
H54C H 0.6363 0.3136 0.6245 0.094 Uiso 1 1 calc R U . . .
C55 C 0.9623(7) 0.4490(3) 0.8057(7) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.9495 0.4642 0.7455 0.059 Uiso 1 1 calc R U . . .
C56 C 1.0645(8) 0.4383(4) 0.8442(10) 0.074(4) Uani 1 1 d . . . . .
H56A H 1.0788 0.4195 0.8008 0.111 Uiso 1 1 calc R U . . .
H56B H 1.1007 0.4642 0.8522 0.111 Uiso 1 1 calc R U . . .
H56C H 1.0797 0.4241 0.9043 0.111 Uiso 1 1 calc R U . . .
C57 C 0.9350(10) 0.4781(4) 0.8695(9) 0.071(4) Uani 1 1 d . . . . .
H57A H 0.8689 0.4842 0.8420 0.107 Uiso 1 1 calc R U . . .
H57B H 0.9487 0.4645 0.9300 0.107 Uiso 1 1 calc R U . . .
H57C H 0.9697 0.5046 0.8778 0.107 Uiso 1 1 calc R U . . .
C58 C 0.6520(7) 0.6019(3) 0.3387(7) 0.044(2) Uani 1 1 d . . . . .
C59 C 0.6029(7) 0.6067(3) 0.2422(7) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.5390(10) 0.6393(4) 0.2154(9) 0.066(3) Uani 1 1 d . . . . .
H60A H 0.5043 0.6434 0.1512 0.079 Uiso 1 1 calc R U . . .
C61 C 0.5248(10) 0.6656(4) 0.2789(10) 0.070(4) Uani 1 1 d . . . . .
H61A H 0.4799 0.6873 0.2585 0.084 Uiso 1 1 calc R U . . .
C62 C 0.5747(9) 0.6611(4) 0.3716(10) 0.064(3) Uani 1 1 d . . . . .
H62A H 0.5638 0.6795 0.4151 0.076 Uiso 1 1 calc R U . . .
C63 C 0.6419(8) 0.6294(3) 0.4032(7) 0.046(2) Uani 1 1 d . . . . .
C64 C 0.6273(10) 0.5817(4) 0.1702(8) 0.068(3) Uani 1 1 d . U . . .
H64A H 0.6503 0.5536 0.1983 0.081 Uiso 1 1 calc R U . . .
C65 C 0.7064(13) 0.6036(6) 0.1545(13) 0.108(5) Uani 1 1 d . U . . .
H65A H 0.7562 0.6083 0.2143 0.162 Uiso 1 1 calc R U . . .
H65B H 0.7289 0.5859 0.1151 0.162 Uiso 1 1 calc R U . . .
H65C H 0.6855 0.6307 0.1238 0.162 Uiso 1 1 calc R U . . .
C66 C 0.5508(12) 0.5739(6) 0.0826(10) 0.102(5) Uani 1 1 d . U . . .
H66A H 0.5007 0.5597 0.0953 0.153 Uiso 1 1 calc R U . . .
H66B H 0.5285 0.6008 0.0513 0.153 Uiso 1 1 calc R U . . .
H66C H 0.5719 0.5560 0.0425 0.153 Uiso 1 1 calc R U . . .
C67 C 0.7010(8) 0.6253(3) 0.5061(8) 0.054(3) Uani 1 1 d . . . . .
H67A H 0.7089 0.5944 0.5205 0.064 Uiso 1 1 calc R U . . .
C68 C 0.7961(11) 0.6433(6) 0.5229(12) 0.093(5) Uani 1 1 d . . . . .
H68A H 0.8216 0.6301 0.4799 0.139 Uiso 1 1 calc R U . . .
H68B H 0.7915 0.6738 0.5126 0.139 Uiso 1 1 calc R U . . .
H68C H 0.8366 0.6374 0.5870 0.139 Uiso 1 1 calc R U . . .
C69 C 0.6580(14) 0.6446(5) 0.5713(10) 0.095(6) Uani 1 1 d . . . . .
H69A H 0.5969 0.6323 0.5585 0.142 Uiso 1 1 calc R U . . .
H69B H 0.6972 0.6388 0.6358 0.142 Uiso 1 1 calc R U . . .
H69C H 0.6521 0.6752 0.5614 0.142 Uiso 1 1 calc R U . . .
C70 C 0.6357(6) 0.4339(3) 0.4955(6) 0.0332(18) Uani 1 1 d . . . . .
C71 C 0.6824(7) 0.4613(3) 0.6706(7) 0.041(2) Uani 1 1 d . . . . .
C72 C 0.6331(6) 0.5146(3) 0.5322(7) 0.0363(19) Uani 1 1 d . . . . .
C74 C 0.224(3) 0.2948(12) -0.280(3) 0.119(10) Uani 0.5 1 d . U P . .
H74A H 0.2655 0.3121 -0.2282 0.143 Uiso 0.5 1 calc R U P . .
H74B H 0.2501 0.2932 -0.3292 0.143 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.2137(5) 0.2405(3) -0.2366(6) 0.091(2) Uani 0.5 1 d . U P . .
Cl4 Cl 0.1200(11) 0.3169(6) -0.3210(13) 0.198(7) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C34 1.902(9) . ?
Re1 C35 1.931(9) . ?
Re1 C36 1.936(9) . ?
Re1 N2 2.164(6) . ?
Re1 N1 2.222(6) . ?
Re1 Cl1 2.491(2) . ?
Re2 C70 1.896(9) . ?
Re2 C71 1.914(9) . ?
Re2 C72 1.919(9) . ?
Re2 N5 2.185(7) . ?
Re2 N4 2.222(6) . ?
Re2 Cl2 2.476(2) . ?
O1 C34 1.151(10) . ?
O2 C35 1.124(10) . ?
O3 C36 1.138(10) . ?
O4 C70 1.154(11) . ?
O5 C71 1.136(11) . ?
O6 C72 1.150(11) . ?
N1 C7 1.338(11) . ?
N1 C3 1.358(10) . ?
N2 C2 1.293(10) . ?
N2 C10 1.452(10) . ?
N3 C8 1.270(12) . ?
N3 C22 1.454(14) . ?
N4 C43 1.355(10) . ?
N4 C39 1.365(11) . ?
N5 C38 1.268(11) . ?
N5 C46 1.456(10) . ?
N6 C44 1.261(11) . ?
N6 C58 1.423(12) . ?
C1 C2 1.493(12) . ?
C2 C3 1.468(12) . ?
C3 C4 1.402(11) . ?
C4 C5 1.367(14) . ?
C5 C6 1.372(15) . ?
C6 C7 1.412(11) . ?
C7 C8 1.491(12) . ?
C8 C9 1.485(15) . ?
C10 C11 1.388(14) . ?
C10 C15 1.403(13) . ?
C11 C12 1.393(15) . ?
C11 C16 1.520(16) . ?
C12 C13 1.345(19) . ?
C13 C14 1.37(2) . ?
C14 C15 1.389(15) . ?
C15 C19 1.496(16) . ?
C16 C17 1.513(17) . ?
C16 C18 1.535(16) . ?
C19 C21 1.535(15) . ?
C19 C20 1.566(14) . ?
C22 C27 1.381(14) . ?
C22 C23 1.393(17) . ?
C23 C24 1.40(2) . ?
C23 C28B 1.58(3) . ?
C23 C28C 1.58(3) . ?
C23 C28D 1.58(3) . ?
C23 C28A 1.58(3) . ?
C24 C25 1.33(2) . ?
C25 C26 1.35(2) . ?
C26 C27 1.413(15) . ?
C27 C31 1.479(14) . ?
C28A C30A 1.48(4) . ?
C28A C29A 1.54(5) . ?
C28B C30B 1.48(4) . ?
C28B C29B 1.54(5) . ?
C28C C30C 1.47(4) . ?
C28C C29C 1.54(5) . ?
C28D C30D 1.48(4) . ?
C28D C29D 1.54(5) . ?
C31 C33 1.507(15) . ?
C31 C32 1.531(15) . ?
C37 C38 1.521(12) . ?
C38 C39 1.465(11) . ?
C39 C40 1.403(12) . ?
C40 C41 1.379(13) . ?
C41 C42 1.355(13) . ?
C42 C43 1.418(13) . ?
C43 C44 1.487(13) . ?
C44 C45 1.504(13) . ?
C46 C47 1.391(11) . ?
C46 C51 1.400(12) . ?
C47 C48 1.402(12) . ?
C47 C52 1.531(12) . ?
C48 C49 1.364(13) . ?
C49 C50 1.365(14) . ?
C50 C51 1.398(13) . ?
C51 C55 1.530(12) . ?
C52 C53 1.516(14) . ?
C52 C54 1.525(15) . ?
C55 C57 1.519(16) . ?
C55 C56 1.523(16) . ?
C58 C63 1.374(14) . ?
C58 C59 1.416(14) . ?
C59 C60 1.391(14) . ?
C59 C64 1.521(15) . ?
C60 C61 1.364(17) . ?
C61 C62 1.367(18) . ?
C62 C63 1.405(15) . ?
C63 C67 1.528(15) . ?
C64 C66 1.466(18) . ?
C64 C65 1.51(2) . ?
C67 C68 1.520(18) . ?
C67 C69 1.524(18) . ?
C74 Cl4 1.66(4) . ?
C74 Cl3 1.87(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Re1 C35 87.3(4) . . ?
C34 Re1 C36 89.9(3) . . ?
C35 Re1 C36 86.7(4) . . ?
C34 Re1 N2 94.6(3) . . ?
C35 Re1 N2 94.8(3) . . ?
C36 Re1 N2 175.3(3) . . ?
C34 Re1 N1 96.6(3) . . ?
C35 Re1 N1 168.2(3) . . ?
C36 Re1 N1 104.3(3) . . ?
N2 Re1 N1 73.9(3) . . ?
C34 Re1 Cl1 174.2(2) . . ?
C35 Re1 Cl1 96.3(3) . . ?
C36 Re1 Cl1 85.7(2) . . ?
N2 Re1 Cl1 89.69(17) . . ?
N1 Re1 Cl1 80.77(16) . . ?
C70 Re2 C71 89.3(4) . . ?
C70 Re2 C72 87.0(4) . . ?
C71 Re2 C72 85.9(4) . . ?
C70 Re2 N5 95.0(3) . . ?
C71 Re2 N5 94.6(4) . . ?
C72 Re2 N5 178.0(3) . . ?
C70 Re2 N4 93.4(3) . . ?
C71 Re2 N4 168.7(4) . . ?
C72 Re2 N4 105.2(3) . . ?
N5 Re2 N4 74.3(3) . . ?
C70 Re2 Cl2 171.7(3) . . ?
C71 Re2 Cl2 98.0(3) . . ?
C72 Re2 Cl2 89.5(3) . . ?
N5 Re2 Cl2 88.57(18) . . ?
N4 Re2 Cl2 80.23(17) . . ?
C7 N1 C3 119.1(7) . . ?
C7 N1 Re1 126.7(6) . . ?
C3 N1 Re1 113.4(5) . . ?
C2 N2 C10 120.2(7) . . ?
C2 N2 Re1 118.8(5) . . ?
C10 N2 Re1 120.9(5) . . ?
C8 N3 C22 121.7(10) . . ?
C43 N4 C39 118.4(7) . . ?
C43 N4 Re2 127.0(6) . . ?
C39 N4 Re2 114.0(5) . . ?
C38 N5 C46 121.4(7) . . ?
C38 N5 Re2 117.3(6) . . ?
C46 N5 Re2 121.3(5) . . ?
C44 N6 C58 122.6(9) . . ?
N2 C2 C3 115.7(7) . . ?
N2 C2 C1 124.4(8) . . ?
C3 C2 C1 119.9(7) . . ?
N1 C3 C4 122.0(8) . . ?
N1 C3 C2 116.4(7) . . ?
C4 C3 C2 121.5(8) . . ?
C5 C4 C3 119.0(9) . . ?
C4 C5 C6 119.0(8) . . ?
C5 C6 C7 120.5(9) . . ?
N1 C7 C6 120.3(8) . . ?
N1 C7 C8 123.3(7) . . ?
C6 C7 C8 116.4(8) . . ?
N3 C8 C9 130.0(9) . . ?
N3 C8 C7 115.8(9) . . ?
C9 C8 C7 113.6(8) . . ?
C11 C10 C15 121.9(9) . . ?
C11 C10 N2 119.4(8) . . ?
C15 C10 N2 118.6(9) . . ?
C10 C11 C12 118.0(11) . . ?
C10 C11 C16 123.5(9) . . ?
C12 C11 C16 118.4(10) . . ?
C13 C12 C11 121.4(12) . . ?
C12 C13 C14 120.0(11) . . ?
C13 C14 C15 122.2(11) . . ?
C14 C15 C10 116.5(11) . . ?
C14 C15 C19 120.6(10) . . ?
C10 C15 C19 122.9(9) . . ?
C17 C16 C11 113.2(11) . . ?
C17 C16 C18 110.8(10) . . ?
C11 C16 C18 110.0(9) . . ?
C15 C19 C21 112.7(10) . . ?
C15 C19 C20 111.9(10) . . ?
C21 C19 C20 109.0(9) . . ?
C27 C22 C23 122.5(11) . . ?
C27 C22 N3 118.1(9) . . ?
C23 C22 N3 119.2(10) . . ?
C22 C23 C24 117.8(13) . . ?
C22 C23 C28B 125(3) . . ?
C24 C23 C28B 117(3) . . ?
C22 C23 C28C 117(3) . . ?
C24 C23 C28C 124(3) . . ?
C22 C23 C28D 115(3) . . ?
C24 C23 C28D 120(3) . . ?
C22 C23 C28A 126(2) . . ?
C24 C23 C28A 112(3) . . ?
C25 C24 C23 120.4(15) . . ?
C24 C25 C26 121.8(15) . . ?
C25 C26 C27 121.4(13) . . ?
C22 C27 C26 116.2(11) . . ?
C22 C27 C31 123.0(9) . . ?
C26 C27 C31 120.6(10) . . ?
C30A C28A C29A 105(3) . . ?
C30A C28A C23 127(5) . . ?
C29A C28A C23 90(4) . . ?
C30B C28B C29B 107(3) . . ?
C30B C28B C23 108(5) . . ?
C29B C28B C23 101(4) . . ?
C30C C28C C29C 106(3) . . ?
C30C C28C C23 114(6) . . ?
C29C C28C C23 116(5) . . ?
C30D C28D C29D 105(3) . . ?
C30D C28D C23 121(5) . . ?
C29D C28D C23 130(5) . . ?
C27 C31 C33 114.6(10) . . ?
C27 C31 C32 110.0(10) . . ?
C33 C31 C32 108.1(9) . . ?
O1 C34 Re1 174.2(7) . . ?
O2 C35 Re1 178.1(9) . . ?
O3 C36 Re1 176.5(8) . . ?
N5 C38 C39 118.6(8) . . ?
N5 C38 C37 124.2(8) . . ?
C39 C38 C37 117.2(8) . . ?
N4 C39 C40 122.3(8) . . ?
N4 C39 C38 115.3(7) . . ?
C40 C39 C38 122.4(8) . . ?
C41 C40 C39 119.0(8) . . ?
C42 C41 C40 118.9(9) . . ?
C41 C42 C43 121.3(8) . . ?
N4 C43 C42 120.1(8) . . ?
N4 C43 C44 123.4(8) . . ?
C42 C43 C44 116.5(8) . . ?
N6 C44 C43 114.2(8) . . ?
N6 C44 C45 128.0(9) . . ?
C43 C44 C45 117.4(8) . . ?
C47 C46 C51 122.2(8) . . ?
C47 C46 N5 119.3(7) . . ?
C51 C46 N5 118.5(7) . . ?
C46 C47 C48 117.8(8) . . ?
C46 C47 C52 122.9(8) . . ?
C48 C47 C52 119.2(8) . . ?
C49 C48 C47 121.0(9) . . ?
C48 C49 C50 120.2(9) . . ?
C49 C50 C51 122.0(9) . . ?
C50 C51 C46 116.8(8) . . ?
C50 C51 C55 118.7(8) . . ?
C46 C51 C55 124.5(8) . . ?
C53 C52 C54 110.1(9) . . ?
C53 C52 C47 111.1(8) . . ?
C54 C52 C47 110.4(9) . . ?
C57 C55 C56 112.4(10) . . ?
C57 C55 C51 110.7(10) . . ?
C56 C55 C51 111.0(9) . . ?
C63 C58 C59 122.2(9) . . ?
C63 C58 N6 117.4(9) . . ?
C59 C58 N6 120.1(9) . . ?
C60 C59 C58 116.8(9) . . ?
C60 C59 C64 120.7(10) . . ?
C58 C59 C64 122.0(9) . . ?
C61 C60 C59 121.7(11) . . ?
C60 C61 C62 120.6(11) . . ?
C61 C62 C63 120.7(11) . . ?
C58 C63 C62 117.9(10) . . ?
C58 C63 C67 121.0(9) . . ?
C62 C63 C67 121.1(10) . . ?
C66 C64 C65 111.6(14) . . ?
C66 C64 C59 115.3(12) . . ?
C65 C64 C59 108.2(12) . . ?
C68 C67 C69 111.7(12) . . ?
C68 C67 C63 109.2(11) . . ?
C69 C67 C63 114.1(11) . . ?
O4 C70 Re2 174.3(8) . . ?
O5 C71 Re2 177.2(9) . . ?
O6 C72 Re2 177.1(8) . . ?
Cl4 C74 Cl3 109(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
C10 N2 C2 C3 -176.7(7) . . . . ?
Re1 N2 C2 C3 4.7(9) . . . . ?
C10 N2 C2 C1 1.0(12) . . . . ?
Re1 N2 C2 C1 -177.6(6) . . . . ?
C7 N1 C3 C4 -1.1(11) . . . . ?
Re1 N1 C3 C4 169.1(6) . . . . ?
C7 N1 C3 C2 176.2(7) . . . . ?
Re1 N1 C3 C2 -13.6(8) . . . . ?
N2 C2 C3 N1 6.4(10) . . . . ?
C1 C2 C3 N1 -171.5(7) . . . . ?
N2 C2 C3 C4 -176.3(7) . . . . ?
C1 C2 C3 C4 5.8(11) . . . . ?
N1 C3 C4 C5 -0.5(13) . . . . ?
C2 C3 C4 C5 -177.6(8) . . . . ?
C3 C4 C5 C6 2.4(15) . . . . ?
C4 C5 C6 C7 -2.7(16) . . . . ?
C3 N1 C7 C6 0.8(12) . . . . ?
Re1 N1 C7 C6 -168.0(7) . . . . ?
C3 N1 C7 C8 -179.0(8) . . . . ?
Re1 N1 C7 C8 12.3(12) . . . . ?
C5 C6 C7 N1 1.1(15) . . . . ?
C5 C6 C7 C8 -179.2(10) . . . . ?
C22 N3 C8 C9 -0.5(14) . . . . ?
C22 N3 C8 C7 169.8(8) . . . . ?
N1 C7 C8 N3 94.0(10) . . . . ?
C6 C7 C8 N3 -85.8(10) . . . . ?
N1 C7 C8 C9 -94.1(10) . . . . ?
C6 C7 C8 C9 86.1(10) . . . . ?
C2 N2 C10 C11 -93.4(10) . . . . ?
Re1 N2 C10 C11 85.1(9) . . . . ?
C2 N2 C10 C15 90.5(10) . . . . ?
Re1 N2 C10 C15 -90.9(9) . . . . ?
C15 C10 C11 C12 1.0(15) . . . . ?
N2 C10 C11 C12 -174.9(9) . . . . ?
C15 C10 C11 C16 -175.0(9) . . . . ?
N2 C10 C11 C16 9.1(14) . . . . ?
C10 C11 C12 C13 0.9(18) . . . . ?
C16 C11 C12 C13 177.1(11) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C10 0.7(17) . . . . ?
C13 C14 C15 C19 -177.9(11) . . . . ?
C11 C10 C15 C14 -1.8(14) . . . . ?
N2 C10 C15 C14 174.2(9) . . . . ?
C11 C10 C15 C19 176.7(9) . . . . ?
N2 C10 C15 C19 -7.3(13) . . . . ?
C10 C11 C16 C17 -121.7(11) . . . . ?
C12 C11 C16 C17 62.3(13) . . . . ?
C10 C11 C16 C18 113.7(11) . . . . ?
C12 C11 C16 C18 -62.3(14) . . . . ?
C14 C15 C19 C21 73.2(13) . . . . ?
C10 C15 C19 C21 -105.2(11) . . . . ?
C14 C15 C19 C20 -50.0(13) . . . . ?
C10 C15 C19 C20 131.5(10) . . . . ?
C8 N3 C22 C27 113.3(12) . . . . ?
C8 N3 C22 C23 -71.8(16) . . . . ?
C27 C22 C23 C24 -1(3) . . . . ?
N3 C22 C23 C24 -175.6(16) . . . . ?
C27 C22 C23 C28B 175(4) . . . . ?
N3 C22 C23 C28B 0(4) . . . . ?
C27 C22 C23 C28C 167(3) . . . . ?
N3 C22 C23 C28C -8(4) . . . . ?
C27 C22 C23 C28D 149(3) . . . . ?
N3 C22 C23 C28D -26(4) . . . . ?
C27 C22 C23 C28A -157(4) . . . . ?
N3 C22 C23 C28A 29(4) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C28B C23 C24 C25 -177(4) . . . . ?
C28C C23 C24 C25 -168(4) . . . . ?
C28D C23 C24 C25 -149(3) . . . . ?
C28A C23 C24 C25 158(3) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C23 C22 C27 C26 2(2) . . . . ?
N3 C22 C27 C26 176.8(11) . . . . ?
C23 C22 C27 C31 -172.0(14) . . . . ?
N3 C22 C27 C31 2.7(18) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
C25 C26 C27 C31 172.7(14) . . . . ?
C22 C23 C28A C30A 130(4) . . . . ?
C24 C23 C28A C30A -27(6) . . . . ?
C22 C23 C28A C29A -121(3) . . . . ?
C24 C23 C28A C29A 82(4) . . . . ?
C22 C23 C28B C30B 151(4) . . . . ?
C24 C23 C28B C30B -34(5) . . . . ?
C22 C23 C28B C29B -98(4) . . . . ?
C24 C23 C28B C29B 78(5) . . . . ?
C22 C23 C28C C30C 169(4) . . . . ?
C24 C23 C28C C30C -24(6) . . . . ?
C22 C23 C28C C29C -67(5) . . . . ?
C24 C23 C28C C29C 100(6) . . . . ?
C22 C23 C28D C30D 131(5) . . . . ?
C24 C23 C28D C30D -80(7) . . . . ?
C22 C23 C28D C29D -78(7) . . . . ?
C24 C23 C28D C29D 71(7) . . . . ?
C22 C27 C31 C33 -135.1(12) . . . . ?
C26 C27 C31 C33 51.0(15) . . . . ?
C22 C27 C31 C32 102.9(13) . . . . ?
C26 C27 C31 C32 -70.9(14) . . . . ?
C46 N5 C38 C39 179.8(7) . . . . ?
Re2 N5 C38 C39 0.8(10) . . . . ?
C46 N5 C38 C37 0.1(13) . . . . ?
Re2 N5 C38 C37 -178.9(7) . . . . ?
C43 N4 C39 C40 0.8(11) . . . . ?
Re2 N4 C39 C40 -170.9(6) . . . . ?
C43 N4 C39 C38 179.5(7) . . . . ?
Re2 N4 C39 C38 7.8(8) . . . . ?
N5 C38 C39 N4 -6.0(11) . . . . ?
C37 C38 C39 N4 173.8(8) . . . . ?
N5 C38 C39 C40 172.8(8) . . . . ?
C37 C38 C39 C40 -7.4(12) . . . . ?
N4 C39 C40 C41 1.2(13) . . . . ?
C38 C39 C40 C41 -177.5(8) . . . . ?
C39 C40 C41 C42 -1.7(13) . . . . ?
C40 C41 C42 C43 0.4(14) . . . . ?
C39 N4 C43 C42 -2.1(11) . . . . ?
Re2 N4 C43 C42 168.4(6) . . . . ?
C39 N4 C43 C44 178.9(7) . . . . ?
Re2 N4 C43 C44 -10.6(11) . . . . ?
C41 C42 C43 N4 1.6(13) . . . . ?
C41 C42 C43 C44 -179.4(8) . . . . ?
C58 N6 C44 C43 176.7(8) . . . . ?
C58 N6 C44 C45 4.7(15) . . . . ?
N4 C43 C44 N6 121.6(9) . . . . ?
C42 C43 C44 N6 -57.4(11) . . . . ?
N4 C43 C44 C45 -65.6(11) . . . . ?
C42 C43 C44 C45 115.4(9) . . . . ?
C38 N5 C46 C47 -92.9(10) . . . . ?
Re2 N5 C46 C47 86.1(9) . . . . ?
C38 N5 C46 C51 88.1(10) . . . . ?
Re2 N5 C46 C51 -92.9(8) . . . . ?
C51 C46 C47 C48 -1.0(13) . . . . ?
N5 C46 C47 C48 180.0(8) . . . . ?
C51 C46 C47 C52 -178.7(9) . . . . ?
N5 C46 C47 C52 2.3(13) . . . . ?
C46 C47 C48 C49 1.0(14) . . . . ?
C52 C47 C48 C49 178.8(9) . . . . ?
C47 C48 C49 C50 0.0(16) . . . . ?
C48 C49 C50 C51 -1.1(16) . . . . ?
C49 C50 C51 C46 1.1(15) . . . . ?
C49 C50 C51 C55 -177.2(10) . . . . ?
C47 C46 C51 C50 0.0(13) . . . . ?
N5 C46 C51 C50 179.0(8) . . . . ?
C47 C46 C51 C55 178.2(9) . . . . ?
N5 C46 C51 C55 -2.9(13) . . . . ?
C46 C47 C52 C53 112.6(10) . . . . ?
C48 C47 C52 C53 -65.1(12) . . . . ?
C46 C47 C52 C54 -125.0(10) . . . . ?
C48 C47 C52 C54 57.4(12) . . . . ?
C50 C51 C55 C57 -63.4(13) . . . . ?
C46 C51 C55 C57 118.5(11) . . . . ?
C50 C51 C55 C56 62.2(13) . . . . ?
C46 C51 C55 C56 -116.0(11) . . . . ?
C44 N6 C58 C63 114.7(11) . . . . ?
C44 N6 C58 C59 -71.0(13) . . . . ?
C63 C58 C59 C60 -4.0(17) . . . . ?
N6 C58 C59 C60 -178.1(10) . . . . ?
C63 C58 C59 C64 167.8(11) . . . . ?
N6 C58 C59 C64 -6.2(16) . . . . ?
C58 C59 C60 C61 0.6(19) . . . . ?
C64 C59 C60 C61 -171.4(14) . . . . ?
C59 C60 C61 C62 1(2) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C59 C58 C63 C62 5.5(16) . . . . ?
N6 C58 C63 C62 179.7(10) . . . . ?
C59 C58 C63 C67 -175.4(10) . . . . ?
N6 C58 C63 C67 -1.2(15) . . . . ?
C61 C62 C63 C58 -3.7(18) . . . . ?
C61 C62 C63 C67 177.3(12) . . . . ?
C60 C59 C64 C66 -36.5(19) . . . . ?
C58 C59 C64 C66 151.9(13) . . . . ?
C60 C59 C64 C65 89.3(15) . . . . ?
C58 C59 C64 C65 -82.3(14) . . . . ?
C58 C63 C67 C68 78.2(14) . . . . ?
C62 C63 C67 C68 -102.8(14) . . . . ?
C58 C63 C67 C69 -156.0(11) . . . . ?
C62 C63 C67 C69 23.0(16) . . . . ?

_refine_diff_density_max         4.288
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.183


# start Validation Reply Form
_vrf_PLAT971_dr137a              
;
PROBLEM: Check Calcd Residual Density  1.39A From     C26       4.45 eA-3  
RESPONSE: Despite thorough visual inspection it appears that even the cleanest
 crystals contained multiple domains. All attempts to integrate diffraction
 data taking into account additional orientation matrices for minor domains led
 to visible decrease in the quality of integrated data and significant increase
 in final refinement numbers. It was decided to omit these additional
 contributors from the integration. However, minor contributions from
 unaccounted diffraction intensities resulted in the appearance of rather large
 residual electron density peaks within the proposed model.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_dr075_5
_database_code_depnum_ccdc_archive 'CCDC 1419515'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C38 H24 Cl8 N6 O6 Re2'
_chemical_formula_weight         1316.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8736(4)
_cell_length_b                   14.8202(4)
_cell_length_c                   16.3472(4)
_cell_angle_alpha                69.2890(10)
_cell_angle_beta                 80.801(2)
_cell_angle_gamma                79.836(2)
_cell_volume                     2190.00(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3330
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.063
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.470906
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20442
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20442
_reflns_number_gt                13689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 

 Highest peak    2.89  at  0.1869  0.4715  0.2513  [  1.14 A from CL8 ]
 Deepest hole   -2.85  at  0.7775  0.4649  0.2341  [  0.78 A from RE2 ]


;

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+8.1225P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10554
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 1.05734(3) 1.02823(2) 0.25060(2) 0.01818(8) Uani 1 1 d . . . . .
Re2 Re 0.70104(4) 0.47531(2) 0.25291(2) 0.01792(8) Uani 1 1 d . . . . .
Cl1 Cl 1.2254(2) 0.96719(15) 0.14467(13) 0.0248(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7867(2) 0.53520(15) 0.35712(13) 0.0245(5) Uani 1 1 d . . . . .
N1 N 0.9632(7) 1.1227(4) 0.1338(4) 0.0179(14) Uani 1 1 d . . . . .
N2 N 0.9226(8) 0.9389(5) 0.2225(4) 0.0228(16) Uani 1 1 d . . . . .
N3 N 0.8455(8) 0.8751(5) 0.4061(5) 0.0309(18) Uani 1 1 d . . . . .
N4 N 0.5974(8) 0.3782(4) 0.3698(4) 0.0233(16) Uani 1 1 d . . . . .
N5 N 0.5050(7) 0.5639(4) 0.2838(4) 0.0149(14) Uani 1 1 d . . . . .
N6 N 0.4922(8) 0.6408(5) 0.0982(5) 0.0296(17) Uani 1 1 d . . . . .
O1 O 1.2500(8) 1.1674(5) 0.2520(5) 0.0489(19) Uani 1 1 d . . . . .
O2 O 1.1864(8) 0.8817(5) 0.4122(5) 0.0410(18) Uani 1 1 d . . . . .
O3 O 0.8572(8) 1.1010(5) 0.3833(4) 0.0394(17) Uani 1 1 d . . . . .
O4 O 0.9634(7) 0.3320(5) 0.2510(4) 0.0408(17) Uani 1 1 d . . . . .
O5 O 0.8370(8) 0.6190(5) 0.0880(4) 0.0406(18) Uani 1 1 d . . . . .
O6 O 0.6054(8) 0.4015(5) 0.1226(5) 0.0465(19) Uani 1 1 d . . . . .
C1 C 0.9661(10) 1.2196(6) 0.0999(6) 0.031(2) Uani 1 1 d . . . . .
H1A H 1.0127 1.2495 0.1279 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9031(12) 1.2764(7) 0.0256(7) 0.041(3) Uani 1 1 d . . . . .
H2A H 0.9064 1.3446 0.0028 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8366(12) 1.2340(7) -0.0146(6) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.7935 1.2724 -0.0660 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8314(11) 1.1339(7) 0.0197(5) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.7840 1.1033 -0.0073 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8969(9) 1.0806(6) 0.0939(5) 0.0216(18) Uani 1 1 d . . . . .
C6 C 0.8916(10) 0.9753(6) 0.1378(5) 0.0236(19) Uani 1 1 d . . . . .
C7 C 0.8564(11) 0.9179(7) 0.0950(6) 0.030(2) Uani 1 1 d . . . . .
H7A H 0.8365 0.9451 0.0355 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8512(11) 0.8207(7) 0.1413(7) 0.036(2) Uani 1 1 d . . . . .
H8A H 0.8352 0.7785 0.1125 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8694(11) 0.7847(6) 0.2295(6) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.8590 0.7187 0.2627 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9027(10) 0.8445(6) 0.2698(6) 0.0255(19) Uani 1 1 d . . . . .
C11 C 0.9070(10) 0.8122(6) 0.3667(6) 0.0266(19) Uani 1 1 d . . . . .
C12 C 0.9649(12) 0.7176(7) 0.4121(7) 0.041(3) Uani 1 1 d . . . . .
H12A H 1.0038 0.6728 0.3824 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9630(14) 0.6920(8) 0.5026(8) 0.053(3) Uani 1 1 d . . . . .
H13A H 1.0016 0.6288 0.5362 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9054(13) 0.7580(9) 0.5428(7) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.9063 0.7423 0.6043 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8460(12) 0.8477(8) 0.4931(6) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.8030 0.8925 0.5220 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1771(10) 1.1145(6) 0.2512(6) 0.027(2) Uani 1 1 d . . . . .
C17 C 1.1404(10) 0.9343(6) 0.3517(6) 0.027(2) Uani 1 1 d . . . . .
C18 C 0.9290(10) 1.0746(6) 0.3313(6) 0.0269(19) Uani 1 1 d . . . . .
C19 C 0.6369(10) 0.2822(6) 0.4031(6) 0.028(2) Uani 1 1 d . . . . .
H19A H 0.7160 0.2540 0.3750 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5673(12) 0.2236(6) 0.4759(6) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.5977 0.1558 0.4978 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4518(10) 0.2640(6) 0.5177(6) 0.031(2) Uani 1 1 d . . . . .
H21A H 0.4011 0.2243 0.5679 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4121(11) 0.3633(6) 0.4846(5) 0.029(2) Uani 1 1 d . . . . .
H22A H 0.3346 0.3930 0.5128 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4859(9) 0.4189(5) 0.4105(5) 0.0190(17) Uani 1 1 d . . . . .
C24 C 0.4469(9) 0.5235(6) 0.3683(5) 0.0187(17) Uani 1 1 d . . . . .
C25 C 0.3530(11) 0.5786(6) 0.4103(6) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.3123 0.5490 0.4684 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3191(11) 0.6767(6) 0.3670(6) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.2610 0.7164 0.3966 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3699(11) 0.7159(6) 0.2814(6) 0.029(2) Uani 1 1 d . . . . .
H27A H 0.3440 0.7827 0.2500 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4601(10) 0.6577(5) 0.2397(5) 0.0216(18) Uani 1 1 d . . . . .
C29 C 0.5002(9) 0.6982(5) 0.1447(5) 0.0211(17) Uani 1 1 d . . . . .
C30 C 0.5367(11) 0.7912(6) 0.1054(6) 0.034(2) Uani 1 1 d . . . . .
H30A H 0.5384 0.8312 0.1395 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5708(12) 0.8246(8) 0.0153(7) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.5974 0.8878 -0.0133 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5662(13) 0.7662(9) -0.0322(7) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.5905 0.7875 -0.0940 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5251(11) 0.6753(8) 0.0117(6) 0.037(2) Uani 1 1 d . . . . .
H33A H 0.5201 0.6353 -0.0218 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8663(11) 0.3866(6) 0.2510(5) 0.029(2) Uani 1 1 d . . . . .
C35 C 0.7844(10) 0.5679(6) 0.1511(5) 0.026(2) Uani 1 1 d . . . . .
C36 C 0.6377(10) 0.4296(6) 0.1734(6) 0.0266(19) Uani 1 1 d . . . . .
C37 C 0.2693(11) 0.4785(6) 0.1898(7) 0.038(2) Uani 1 1 d . . . . .
H37A H 0.3519 0.5143 0.1687 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6018(11) 0.0424(7) 0.2950(6) 0.034(2) Uani 1 1 d . . . . .
H38A H 0.6958 0.0076 0.3097 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6188(3) 0.16249(18) 0.23012(16) 0.0428(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5342(3) -0.0160(2) 0.2383(2) 0.0591(8) Uani 1 1 d . . . . .
Cl5 Cl 0.4972(4) 0.0373(2) 0.39358(16) 0.0525(8) Uani 1 1 d . . . . .
Cl6 Cl 0.3153(3) 0.36828(19) 0.2661(2) 0.0533(8) Uani 1 1 d . . . . .
Cl7 Cl 0.2122(4) 0.4618(2) 0.09736(18) 0.0606(9) Uani 1 1 d . . . . .
Cl8 Cl 0.1350(4) 0.5504(2) 0.2304(2) 0.0678(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C16 1.892(9) . ?
Re1 C18 1.903(9) . ?
Re1 C17 1.935(9) . ?
Re1 N1 2.165(6) . ?
Re1 N2 2.231(8) . ?
Re1 Cl1 2.496(2) . ?
Re2 C36 1.890(9) . ?
Re2 C34 1.910(10) . ?
Re2 C35 1.917(8) . ?
Re2 N4 2.173(7) . ?
Re2 N5 2.233(6) . ?
Re2 Cl2 2.490(2) . ?
N1 C5 1.346(11) . ?
N1 C1 1.348(10) . ?
N2 C6 1.361(10) . ?
N2 C10 1.370(10) . ?
N3 C11 1.325(11) . ?
N3 C15 1.334(11) . ?
N4 C19 1.340(9) . ?
N4 C23 1.354(11) . ?
N5 C28 1.351(9) . ?
N5 C24 1.370(9) . ?
N6 C33 1.329(11) . ?
N6 C29 1.344(10) . ?
O1 C16 1.158(11) . ?
O2 C17 1.125(10) . ?
O3 C18 1.150(11) . ?
O4 C34 1.140(11) . ?
O5 C35 1.150(10) . ?
O6 C36 1.157(10) . ?
C1 C2 1.380(13) . ?
C2 C3 1.354(15) . ?
C3 C4 1.395(13) . ?
C4 C5 1.381(12) . ?
C5 C6 1.475(11) . ?
C6 C7 1.392(12) . ?
C7 C8 1.376(12) . ?
C8 C9 1.379(13) . ?
C9 C10 1.383(12) . ?
C10 C11 1.489(12) . ?
C11 C12 1.400(12) . ?
C12 C13 1.389(15) . ?
C13 C14 1.360(17) . ?
C14 C15 1.373(14) . ?
C19 C20 1.364(13) . ?
C20 C21 1.387(14) . ?
C21 C22 1.384(11) . ?
C22 C23 1.379(11) . ?
C23 C24 1.464(10) . ?
C24 C25 1.387(12) . ?
C25 C26 1.379(12) . ?
C26 C27 1.360(12) . ?
C27 C28 1.396(12) . ?
C28 C29 1.469(11) . ?
C29 C30 1.385(11) . ?
C30 C31 1.383(14) . ?
C31 C32 1.360(16) . ?
C32 C33 1.382(15) . ?
C37 Cl6 1.706(10) . ?
C37 Cl8 1.748(10) . ?
C37 Cl7 1.801(11) . ?
C38 Cl4 1.738(9) . ?
C38 Cl3 1.742(9) . ?
C38 Cl5 1.755(11) . ?

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
C16 Re1 C18 88.4(4) . . ?
C16 Re1 C17 87.5(4) . . ?
C18 Re1 C17 87.1(4) . . ?
C16 Re1 N1 96.6(3) . . ?
C18 Re1 N1 95.9(3) . . ?
C17 Re1 N1 174.9(3) . . ?
C16 Re1 N2 169.2(3) . . ?
C18 Re1 N2 98.3(3) . . ?
C17 Re1 N2 101.1(3) . . ?
N1 Re1 N2 74.5(3) . . ?
C16 Re1 Cl1 91.6(3) . . ?
C18 Re1 Cl1 179.9(3) . . ?
C17 Re1 Cl1 92.9(3) . . ?
N1 Re1 Cl1 84.05(18) . . ?
N2 Re1 Cl1 81.60(18) . . ?
C36 Re2 C34 87.8(4) . . ?
C36 Re2 C35 86.3(4) . . ?
C34 Re2 C35 88.2(4) . . ?
C36 Re2 N4 95.1(3) . . ?
C34 Re2 N4 95.3(3) . . ?
C35 Re2 N4 176.3(3) . . ?
C36 Re2 N5 98.4(3) . . ?
C34 Re2 N5 168.7(3) . . ?
C35 Re2 N5 101.5(3) . . ?
N4 Re2 N5 74.9(2) . . ?
C36 Re2 Cl2 179.5(3) . . ?
C34 Re2 Cl2 91.7(3) . . ?
C35 Re2 Cl2 93.4(3) . . ?
N4 Re2 Cl2 85.22(19) . . ?
N5 Re2 Cl2 82.03(18) . . ?
C5 N1 C1 118.9(7) . . ?
C5 N1 Re1 116.9(5) . . ?
C1 N1 Re1 124.2(6) . . ?
C6 N2 C10 117.8(7) . . ?
C6 N2 Re1 112.3(5) . . ?
C10 N2 Re1 127.2(6) . . ?
C11 N3 C15 117.6(8) . . ?
C19 N4 C23 119.1(7) . . ?
C19 N4 Re2 124.2(6) . . ?
C23 N4 Re2 116.7(5) . . ?
C28 N5 C24 117.9(7) . . ?
C28 N5 Re2 127.7(6) . . ?
C24 N5 Re2 112.2(5) . . ?
C33 N6 C29 117.5(8) . . ?
N1 C1 C2 121.8(9) . . ?
C3 C2 C1 119.3(9) . . ?
C2 C3 C4 119.9(9) . . ?
C5 C4 C3 118.3(9) . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 C6 115.6(7) . . ?
C4 C5 C6 122.5(8) . . ?
N2 C6 C7 122.7(8) . . ?
N2 C6 C5 115.5(7) . . ?
C7 C6 C5 121.9(8) . . ?
C8 C7 C6 118.2(8) . . ?
C7 C8 C9 119.7(8) . . ?
C8 C9 C10 120.1(8) . . ?
N2 C10 C9 120.9(8) . . ?
N2 C10 C11 117.2(7) . . ?
C9 C10 C11 121.8(8) . . ?
N3 C11 C12 123.3(9) . . ?
N3 C11 C10 116.2(8) . . ?
C12 C11 C10 120.3(9) . . ?
C13 C12 C11 117.1(10) . . ?
C14 C13 C12 119.7(10) . . ?
C13 C14 C15 119.0(10) . . ?
N3 C15 C14 123.2(10) . . ?
O1 C16 Re1 179.6(9) . . ?
O2 C17 Re1 177.5(8) . . ?
O3 C18 Re1 176.1(8) . . ?
N4 C19 C20 122.3(9) . . ?
C19 C20 C21 119.4(8) . . ?
C22 C21 C20 118.6(8) . . ?
C23 C22 C21 119.5(9) . . ?
N4 C23 C22 121.2(7) . . ?
N4 C23 C24 115.6(7) . . ?
C22 C23 C24 123.2(8) . . ?
N5 C24 C25 121.5(7) . . ?
N5 C24 C23 116.5(7) . . ?
C25 C24 C23 122.0(7) . . ?
C26 C25 C24 119.5(8) . . ?
C27 C26 C25 119.1(8) . . ?
C26 C27 C28 120.0(7) . . ?
N5 C28 C27 121.5(8) . . ?
N5 C28 C29 119.4(7) . . ?
C27 C28 C29 118.9(7) . . ?
N6 C29 C30 122.4(8) . . ?
N6 C29 C28 115.5(7) . . ?
C30 C29 C28 122.0(8) . . ?
C31 C30 C29 118.5(9) . . ?
C32 C31 C30 119.6(10) . . ?
C31 C32 C33 118.4(10) . . ?
N6 C33 C32 123.6(10) . . ?
O4 C34 Re2 178.5(9) . . ?
O5 C35 Re2 175.9(8) . . ?
O6 C36 Re2 176.6(9) . . ?
Cl6 C37 Cl8 113.2(6) . . ?
Cl6 C37 Cl7 110.1(5) . . ?
Cl8 C37 Cl7 107.2(6) . . ?
Cl4 C38 Cl3 110.8(5) . . ?
Cl4 C38 Cl5 110.4(6) . . ?
Cl3 C38 Cl5 110.7(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
C5 N1 C1 C2 0.0(13) . . . . ?
Re1 N1 C1 C2 -179.4(7) . . . . ?
N1 C1 C2 C3 0.0(16) . . . . ?
C1 C2 C3 C4 0.5(16) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C1 N1 C5 C4 -0.4(12) . . . . ?
Re1 N1 C5 C4 179.0(7) . . . . ?
C1 N1 C5 C6 -176.7(8) . . . . ?
Re1 N1 C5 C6 2.7(9) . . . . ?
C3 C4 C5 N1 0.8(14) . . . . ?
C3 C4 C5 C6 176.9(8) . . . . ?
C10 N2 C6 C7 -7.6(13) . . . . ?
Re1 N2 C6 C7 155.2(8) . . . . ?
C10 N2 C6 C5 172.1(8) . . . . ?
Re1 N2 C6 C5 -25.2(9) . . . . ?
N1 C5 C6 N2 15.6(11) . . . . ?
C4 C5 C6 N2 -160.6(8) . . . . ?
N1 C5 C6 C7 -164.7(9) . . . . ?
C4 C5 C6 C7 19.0(14) . . . . ?
N2 C6 C7 C8 0.9(15) . . . . ?
C5 C6 C7 C8 -178.7(9) . . . . ?
C6 C7 C8 C9 5.3(15) . . . . ?
C7 C8 C9 C10 -4.7(16) . . . . ?
C6 N2 C10 C9 8.1(13) . . . . ?
Re1 N2 C10 C9 -151.7(7) . . . . ?
C6 N2 C10 C11 -167.0(8) . . . . ?
Re1 N2 C10 C11 33.2(11) . . . . ?
C8 C9 C10 N2 -2.2(15) . . . . ?
C8 C9 C10 C11 172.7(9) . . . . ?
C15 N3 C11 C12 3.6(15) . . . . ?
C15 N3 C11 C10 179.1(9) . . . . ?
N2 C10 C11 N3 40.8(12) . . . . ?
C9 C10 C11 N3 -134.2(10) . . . . ?
N2 C10 C11 C12 -143.6(9) . . . . ?
C9 C10 C11 C12 41.4(14) . . . . ?
N3 C11 C12 C13 -3.5(16) . . . . ?
C10 C11 C12 C13 -178.8(10) . . . . ?
C11 C12 C13 C14 0.5(17) . . . . ?
C12 C13 C14 C15 2.3(19) . . . . ?
C11 N3 C15 C14 -0.6(16) . . . . ?
C13 C14 C15 N3 -2.3(19) . . . . ?
C23 N4 C19 C20 1.0(13) . . . . ?
Re2 N4 C19 C20 -178.9(7) . . . . ?
N4 C19 C20 C21 -0.2(14) . . . . ?
C19 C20 C21 C22 -1.0(14) . . . . ?
C20 C21 C22 C23 1.4(14) . . . . ?
C19 N4 C23 C22 -0.6(13) . . . . ?
Re2 N4 C23 C22 179.3(7) . . . . ?
C19 N4 C23 C24 -178.0(8) . . . . ?
Re2 N4 C23 C24 1.9(10) . . . . ?
C21 C22 C23 N4 -0.6(14) . . . . ?
C21 C22 C23 C24 176.6(8) . . . . ?
C28 N5 C24 C25 -5.0(13) . . . . ?
Re2 N5 C24 C25 159.2(7) . . . . ?
C28 N5 C24 C23 173.1(8) . . . . ?
Re2 N5 C24 C23 -22.7(9) . . . . ?
N4 C23 C24 N5 14.5(11) . . . . ?
C22 C23 C24 N5 -162.9(8) . . . . ?
N4 C23 C24 C25 -167.5(9) . . . . ?
C22 C23 C24 C25 15.2(14) . . . . ?
N5 C24 C25 C26 -1.4(15) . . . . ?
C23 C24 C25 C26 -179.4(9) . . . . ?
C24 C25 C26 C27 5.3(16) . . . . ?
C25 C26 C27 C28 -2.9(16) . . . . ?
C24 N5 C28 C27 7.5(13) . . . . ?
Re2 N5 C28 C27 -153.9(7) . . . . ?
C24 N5 C28 C29 -168.8(8) . . . . ?
Re2 N5 C28 C29 29.8(11) . . . . ?
C26 C27 C28 N5 -3.7(15) . . . . ?
C26 C27 C28 C29 172.6(9) . . . . ?
C33 N6 C29 C30 2.0(14) . . . . ?
C33 N6 C29 C28 178.8(8) . . . . ?
N5 C28 C29 N6 43.7(12) . . . . ?
C27 C28 C29 N6 -132.6(9) . . . . ?
N5 C28 C29 C30 -139.5(9) . . . . ?
C27 C28 C29 C30 44.2(14) . . . . ?
N6 C29 C30 C31 -2.3(15) . . . . ?
C28 C29 C30 C31 -178.9(9) . . . . ?
C29 C30 C31 C32 0.7(17) . . . . ?
C30 C31 C32 C33 0.9(18) . . . . ?
C29 N6 C33 C32 -0.2(15) . . . . ?
C31 C32 C33 N6 -1.3(18) . . . . ?

_refine_diff_density_max         2.890
_refine_diff_density_min         -2.847
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_dr086
_database_code_depnum_ccdc_archive 'CCDC 1419516'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C18 H11 Br N3 O3 Re'
_chemical_formula_weight         583.41

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   31.1537(7)
_cell_length_b                   7.1176(2)
_cell_length_c                   16.8519(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.0230(10)
_cell_angle_gamma                90
_cell_volume                     3488.00(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.29

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    9.282
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21779
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4324
_reflns_number_gt                3794
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0407P)²+5.1332P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4324
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.09704(2) 0.60700(2) 0.19444(2) 0.02176(6) Uani 1 1 d . . . . .
Br1 Br 0.15326(2) 0.32046(6) 0.25406(2) 0.03035(10) Uani 1 1 d . . . . .
N1 N 0.13539(10) 0.6553(4) 0.11111(18) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.15911(10) 0.7703(5) 0.27207(18) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.14351(12) 0.8094(5) 0.4700(2) 0.0330(7) Uani 1 1 d . . . . .
O1 O 0.02100(11) 0.3585(5) 0.0751(2) 0.0453(8) Uani 1 1 d . . . . .
O2 O 0.03533(11) 0.9464(5) 0.1253(2) 0.0453(8) Uani 1 1 d . . . . .
O3 O 0.05004(10) 0.5365(5) 0.32399(19) 0.0418(7) Uani 1 1 d . . . . .
C1 C 0.19260(12) 0.7649(6) 0.2383(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.23875(13) 0.7915(6) 0.2878(2) 0.0320(8) Uani 1 1 d . . . . .
H2A H 0.2616 0.7845 0.2627 0.038 Uiso 1 1 calc R U . . .
C3 C 0.25115(14) 0.8282(6) 0.3736(3) 0.0354(9) Uani 1 1 d . . . . .
H3A H 0.2826 0.8370 0.4094 0.042 Uiso 1 1 calc R U . . .
C4 C 0.21638(14) 0.8516(6) 0.4057(2) 0.0315(8) Uani 1 1 d . . . . .
H4A H 0.2238 0.8861 0.4635 0.038 Uiso 1 1 calc R U . . .
C5 C 0.17077(13) 0.8253(6) 0.3541(2) 0.0268(7) Uani 1 1 d . . . . .
C6 C 0.17795(12) 0.7261(5) 0.1467(2) 0.0246(7) Uani 1 1 d . . . . .
C7 C 0.20493(14) 0.7671(6) 0.0990(3) 0.0334(9) Uani 1 1 d . . . . .
H7A H 0.2346 0.8204 0.1253 0.040 Uiso 1 1 calc R U . . .
C8 C 0.18807(15) 0.7295(6) 0.0127(3) 0.0351(9) Uani 1 1 d . . . . .
H8A H 0.2061 0.7557 -0.0209 0.042 Uiso 1 1 calc R U . . .
C9 C 0.14512(16) 0.6541(6) -0.0235(2) 0.0345(9) Uani 1 1 d . . . . .
H9A H 0.1332 0.6259 -0.0825 0.041 Uiso 1 1 calc R U . . .
C10 C 0.11910(15) 0.6192(5) 0.0264(2) 0.0301(8) Uani 1 1 d . . . . .
H10A H 0.0891 0.5686 0.0006 0.036 Uiso 1 1 calc R U . . .
C11 C 0.13455(13) 0.8675(5) 0.3892(2) 0.0253(7) Uani 1 1 d . . . . .
C12 C 0.09593(13) 0.9740(6) 0.3435(2) 0.0294(8) Uani 1 1 d . . . . .
H12A H 0.0917 1.0175 0.2879 0.035 Uiso 1 1 calc R U . . .
C13 C 0.06402(14) 1.0149(6) 0.3806(3) 0.0356(9) Uani 1 1 d . . . . .
H13A H 0.0372 1.0854 0.3509 0.043 Uiso 1 1 calc R U . . .
C14 C 0.07229(16) 0.9501(7) 0.4627(3) 0.0423(10) Uani 1 1 d . . . . .
H14A H 0.0507 0.9731 0.4896 0.051 Uiso 1 1 calc R U . . .
C15 C 0.11172(17) 0.8532(6) 0.5039(3) 0.0399(10) Uani 1 1 d . . . . .
H15A H 0.1172 0.8137 0.5606 0.048 Uiso 1 1 calc R U . . .
C16 C 0.04998(13) 0.4502(6) 0.1199(2) 0.0295(8) Uani 1 1 d . . . . .
C17 C 0.05882(13) 0.8186(6) 0.1516(2) 0.0295(8) Uani 1 1 d . . . . .
C18 C 0.06762(13) 0.5645(6) 0.2754(3) 0.0295(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C17 1.895(4) . ?
Re1 C16 1.911(4) . ?
Re1 C18 1.921(4) . ?
Re1 N1 2.173(3) . ?
Re1 N2 2.233(3) . ?
Re1 Br1 2.6410(4) . ?
N1 C6 1.342(4) . ?
N1 C10 1.358(5) . ?
N2 C5 1.355(4) . ?
N2 C1 1.357(4) . ?
N3 C15 1.345(6) . ?
N3 C11 1.353(5) . ?
O1 C16 1.149(5) . ?
O2 C17 1.152(5) . ?
O3 C18 1.154(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.470(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.387(5) . ?
C5 C11 1.480(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.384(6) . ?
C8 C9 1.365(6) . ?
C9 C10 1.383(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.391(6) . ?
C14 C15 1.362(7) . ?

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 89.10(17) . . ?
C17 Re1 C18 90.09(16) . . ?
C16 Re1 C18 85.76(17) . . ?
C17 Re1 N1 92.50(13) . . ?
C16 Re1 N1 97.89(14) . . ?
C18 Re1 N1 175.55(13) . . ?
C17 Re1 N2 95.92(14) . . ?
C16 Re1 N2 171.11(14) . . ?
C18 Re1 N2 101.52(14) . . ?
N1 Re1 N2 74.63(11) . . ?
C17 Re1 Br1 177.60(12) . . ?
C16 Re1 Br1 92.69(12) . . ?
C18 Re1 Br1 91.63(12) . . ?
N1 Re1 Br1 85.67(8) . . ?
N2 Re1 Br1 82.09(8) . . ?
C6 N1 C10 118.5(3) . . ?
C6 N1 Re1 117.1(2) . . ?
C10 N1 Re1 124.4(3) . . ?
C5 N2 C1 118.1(3) . . ?
C5 N2 Re1 127.4(2) . . ?
C1 N2 Re1 112.0(2) . . ?
C15 N3 C11 116.1(4) . . ?
N2 C1 C2 121.9(3) . . ?
N2 C1 C6 116.8(3) . . ?
C2 C1 C6 121.3(3) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 117.9(4) . . ?
C3 C4 C5 120.6(4) . . ?
N2 C5 C4 121.2(3) . . ?
N2 C5 C11 120.1(3) . . ?
C4 C5 C11 118.6(3) . . ?
N1 C6 C7 121.9(3) . . ?
N1 C6 C1 115.1(3) . . ?
C7 C6 C1 123.0(3) . . ?
C8 C7 C6 119.2(4) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 C10 119.6(4) . . ?
N1 C10 C9 121.7(4) . . ?
N3 C11 C12 123.1(3) . . ?
N3 C11 C5 115.4(3) . . ?
C12 C11 C5 121.3(3) . . ?
C13 C12 C11 118.8(4) . . ?
C12 C13 C14 118.3(4) . . ?
C15 C14 C13 119.1(4) . . ?
N3 C15 C14 124.6(4) . . ?
O1 C16 Re1 178.6(4) . . ?
O2 C17 Re1 179.5(4) . . ?
O3 C18 Re1 179.1(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
C5 N2 C1 C2 7.9(6) . . . . ?
Re1 N2 C1 C2 -155.3(3) . . . . ?
C5 N2 C1 C6 -173.1(3) . . . . ?
Re1 N2 C1 C6 23.7(4) . . . . ?
N2 C1 C2 C3 -1.2(6) . . . . ?
C6 C1 C2 C3 179.8(4) . . . . ?
C1 C2 C3 C4 -5.0(6) . . . . ?
C2 C3 C4 C5 4.6(6) . . . . ?
C1 N2 C5 C4 -8.3(6) . . . . ?
Re1 N2 C5 C4 152.0(3) . . . . ?
C1 N2 C5 C11 168.7(3) . . . . ?
Re1 N2 C5 C11 -31.0(5) . . . . ?
C3 C4 C5 N2 2.1(6) . . . . ?
C3 C4 C5 C11 -174.9(4) . . . . ?
C10 N1 C6 C7 1.6(5) . . . . ?
Re1 N1 C6 C7 -178.2(3) . . . . ?
C10 N1 C6 C1 178.8(3) . . . . ?
Re1 N1 C6 C1 -1.1(4) . . . . ?
N2 C1 C6 N1 -15.8(5) . . . . ?
C2 C1 C6 N1 163.2(4) . . . . ?
N2 C1 C6 C7 161.3(4) . . . . ?
C2 C1 C6 C7 -19.7(6) . . . . ?
N1 C6 C7 C8 -1.8(6) . . . . ?
C1 C6 C7 C8 -178.7(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C6 N1 C10 C9 -0.2(5) . . . . ?
Re1 N1 C10 C9 179.6(3) . . . . ?
C8 C9 C10 N1 -1.0(6) . . . . ?
C15 N3 C11 C12 2.8(6) . . . . ?
C15 N3 C11 C5 177.5(4) . . . . ?
N2 C5 C11 N3 140.9(4) . . . . ?
C4 C5 C11 N3 -42.0(5) . . . . ?
N2 C5 C11 C12 -44.3(5) . . . . ?
C4 C5 C11 C12 132.8(4) . . . . ?
N3 C11 C12 C13 -3.3(6) . . . . ?
C5 C11 C12 C13 -177.6(4) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C11 N3 C15 C14 -0.2(7) . . . . ?
C13 C14 C15 N3 -2.0(7) . . . . ?

_refine_diff_density_max         1.578
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_dr104
_database_code_depnum_ccdc_archive 'CCDC 1419517'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C23 H19 Cl N3 O2 Re'
_chemical_formula_weight         591.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6013(7)
_cell_length_b                   12.4262(7)
_cell_length_c                   15.5501(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.114(2)
_cell_angle_gamma                90
_cell_volume                     2206.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.651
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38638
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5479
_reflns_number_gt                4849
_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0282P)²+3.1055P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5479
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.72807(2) 0.33406(2) 0.10894(2) 0.02384(4) Uani 1 1 d . . . . .
Cl1 Cl 0.93682(6) 0.31764(6) 0.18193(5) 0.03460(14) Uani 1 1 d . . . . .
O1 O 0.4696(2) 0.3500(3) 0.0285(2) 0.0626(8) Uani 1 1 d . . . . .
O2 O 0.6396(2) 0.2902(3) 0.28042(16) 0.0556(7) Uani 1 1 d . . . . .
N1 N 0.7984(2) 0.3751(2) -0.00013(15) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.74866(19) 0.50223(18) 0.11685(14) 0.0268(4) Uani 1 1 d . . . . .
N3 N 0.7555(2) 0.18461(19) 0.04884(16) 0.0332(5) Uani 1 1 d . . . . .
C1 C 0.8057(3) 0.6701(2) 0.0480(2) 0.0427(7) Uani 1 1 d . . . . .
H1A H 0.8391 0.6872 -0.0041 0.064 Uiso 1 1 calc R U . . .
H1B H 0.7291 0.7050 0.0437 0.064 Uiso 1 1 calc R U . . .
H1C H 0.8582 0.6961 0.1001 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7913(2) 0.5507(2) 0.05426(18) 0.0315(6) Uani 1 1 d . . . . .
C3 C 0.8212(2) 0.4798(2) -0.01346(18) 0.0329(6) Uani 1 1 d . . . . .
C4 C 0.8726(3) 0.5095(3) -0.0848(2) 0.0448(7) Uani 1 1 d . . . . .
H4A H 0.8890 0.5828 -0.0950 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8988(3) 0.4298(4) -0.1400(2) 0.0530(9) Uani 1 1 d . . . . .
H5A H 0.9313 0.4489 -0.1898 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8787(3) 0.3232(3) -0.1242(2) 0.0502(9) Uani 1 1 d . . . . .
H6A H 0.8989 0.2688 -0.1619 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8283(3) 0.2960(3) -0.05186(19) 0.0371(6) Uani 1 1 d . . . . .
C8 C 0.8035(3) 0.1880(3) -0.0210(2) 0.0389(7) Uani 1 1 d . . . . .
C9 C 0.8335(4) 0.0908(3) -0.0702(2) 0.0596(10) Uani 1 1 d . . . . .
H9A H 0.8686 0.1138 -0.1201 0.089 Uiso 1 1 calc R U . . .
H9B H 0.8893 0.0457 -0.0314 0.089 Uiso 1 1 calc R U . . .
H9C H 0.7621 0.0495 -0.0912 0.089 Uiso 1 1 calc R U . . .
C10 C 0.7216(2) 0.5641(2) 0.18958(19) 0.0302(5) Uani 1 1 d . . . . .
C11 C 0.6060(3) 0.5727(3) 0.1999(2) 0.0440(7) Uani 1 1 d . . . . .
H11A H 0.5452 0.5422 0.1582 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5805(3) 0.6268(3) 0.2725(3) 0.0535(9) Uani 1 1 d . . . . .
H12A H 0.5014 0.6337 0.2803 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6688(4) 0.6706(3) 0.3335(3) 0.0538(10) Uani 1 1 d . . . . .
H13A H 0.6505 0.7067 0.3833 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7835(4) 0.6619(3) 0.3222(2) 0.0478(8) Uani 1 1 d . . . . .
H14A H 0.8444 0.6924 0.3639 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8102(3) 0.6084(2) 0.2497(2) 0.0383(6) Uani 1 1 d . . . . .
H15A H 0.8893 0.6024 0.2416 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7318(3) 0.0824(2) 0.0864(2) 0.0397(7) Uani 1 1 d . . . . .
C17 C 0.6185(4) 0.0506(3) 0.0835(3) 0.0587(10) Uani 1 1 d . . . . .
H17A H 0.5561 0.0946 0.0554 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5944(5) -0.0466(3) 0.1220(4) 0.0767(14) Uani 1 1 d . . . . .
H18A H 0.5156 -0.0695 0.1190 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6836(6) -0.1083(3) 0.1638(3) 0.0782(15) Uani 1 1 d . . . . .
H19A H 0.6668 -0.1739 0.1903 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7963(6) -0.0769(3) 0.1680(3) 0.0837(18) Uani 1 1 d . . . . .
H20A H 0.8576 -0.1204 0.1984 0.100 Uiso 1 1 calc R U . . .
C21 C 0.8242(4) 0.0198(3) 0.1278(3) 0.0626(12) Uani 1 1 d . . . . .
H21A H 0.9032 0.0409 0.1292 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5683(3) 0.3439(2) 0.0571(2) 0.0377(7) Uani 1 1 d . . . . .
C23 C 0.6743(2) 0.3033(2) 0.2151(2) 0.0331(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C22 1.891(3) . ?
Re1 C23 1.903(3) . ?
Re1 N1 2.071(2) . ?
Re1 N2 2.105(2) . ?
Re1 N3 2.128(2) . ?
Re1 Cl1 2.4960(7) . ?
O1 C22 1.155(4) . ?
O2 C23 1.168(4) . ?
N1 C3 1.352(4) . ?
N1 C7 1.354(4) . ?
N2 C2 1.313(3) . ?
N2 C10 1.446(3) . ?
N3 C8 1.306(4) . ?
N3 C16 1.444(4) . ?
C1 C2 1.498(4) . ?
C2 C3 1.460(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.379(5) . ?
C5 C6 1.375(6) . ?
C6 C7 1.398(5) . ?
C7 C8 1.469(5) . ?
C8 C9 1.503(4) . ?
C10 C15 1.377(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.390(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.377(6) . ?
C14 C15 1.390(5) . ?
C16 C17 1.366(5) . ?
C16 C21 1.388(5) . ?
C17 C18 1.398(5) . ?
C18 C19 1.358(7) . ?
C19 C20 1.354(8) . ?
C20 C21 1.418(7) . ?

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
C22 Re1 C23 86.35(13) . . ?
C22 Re1 N1 97.63(12) . . ?
C23 Re1 N1 174.98(10) . . ?
C22 Re1 N2 93.07(11) . . ?
C23 Re1 N2 101.51(11) . . ?
N1 Re1 N2 75.31(9) . . ?
C22 Re1 N3 94.60(12) . . ?
C23 Re1 N3 107.63(12) . . ?
N1 Re1 N3 75.19(10) . . ?
N2 Re1 N3 150.24(9) . . ?
C22 Re1 Cl1 177.92(10) . . ?
C23 Re1 Cl1 91.65(9) . . ?
N1 Re1 Cl1 84.39(6) . . ?
N2 Re1 Cl1 87.90(6) . . ?
N3 Re1 Cl1 85.44(7) . . ?
C3 N1 C7 122.1(3) . . ?
C3 N1 Re1 118.60(19) . . ?
C7 N1 Re1 119.1(2) . . ?
C2 N2 C10 119.8(2) . . ?
C2 N2 Re1 117.76(19) . . ?
C10 N2 Re1 122.36(16) . . ?
C8 N3 C16 120.3(3) . . ?
C8 N3 Re1 117.1(2) . . ?
C16 N3 Re1 122.5(2) . . ?
N2 C2 C3 115.2(2) . . ?
N2 C2 C1 124.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
N1 C3 C4 119.9(3) . . ?
N1 C3 C2 113.1(2) . . ?
C4 C3 C2 127.0(3) . . ?
C5 C4 C3 118.4(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 119.0(3) . . ?
N1 C7 C6 119.3(3) . . ?
N1 C7 C8 112.6(3) . . ?
C6 C7 C8 128.1(3) . . ?
N3 C8 C7 115.9(3) . . ?
N3 C8 C9 124.6(3) . . ?
C7 C8 C9 119.5(3) . . ?
C15 C10 C11 120.9(3) . . ?
C15 C10 N2 120.3(2) . . ?
C11 C10 N2 118.7(3) . . ?
C10 C11 C12 118.8(3) . . ?
C13 C12 C11 120.8(3) . . ?
C14 C13 C12 119.9(3) . . ?
C13 C14 C15 120.0(3) . . ?
C10 C15 C14 119.7(3) . . ?
C17 C16 C21 120.9(3) . . ?
C17 C16 N3 119.4(3) . . ?
C21 C16 N3 119.6(3) . . ?
C16 C17 C18 120.0(4) . . ?
C19 C18 C17 119.9(5) . . ?
C20 C19 C18 120.6(4) . . ?
C19 C20 C21 121.0(4) . . ?
C16 C21 C20 117.5(4) . . ?
O1 C22 Re1 177.5(3) . . ?
O2 C23 Re1 176.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N2 C2 C3 176.9(2) . . . . ?
Re1 N2 C2 C3 -0.9(3) . . . . ?
C10 N2 C2 C1 -5.4(4) . . . . ?
Re1 N2 C2 C1 176.8(2) . . . . ?
C7 N1 C3 C4 2.9(4) . . . . ?
Re1 N1 C3 C4 177.7(2) . . . . ?
C7 N1 C3 C2 -174.8(2) . . . . ?
Re1 N1 C3 C2 0.0(3) . . . . ?
N2 C2 C3 N1 0.6(4) . . . . ?
C1 C2 C3 N1 -177.2(3) . . . . ?
N2 C2 C3 C4 -176.9(3) . . . . ?
C1 C2 C3 C4 5.3(5) . . . . ?
N1 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 177.3(3) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C3 N1 C7 C6 -3.5(4) . . . . ?
Re1 N1 C7 C6 -178.3(2) . . . . ?
C3 N1 C7 C8 175.4(3) . . . . ?
Re1 N1 C7 C8 0.6(3) . . . . ?
C5 C6 C7 N1 1.2(5) . . . . ?
C5 C6 C7 C8 -177.4(3) . . . . ?
C16 N3 C8 C7 -177.6(3) . . . . ?
Re1 N3 C8 C7 -2.5(3) . . . . ?
C16 N3 C8 C9 2.6(5) . . . . ?
Re1 N3 C8 C9 177.7(3) . . . . ?
N1 C7 C8 N3 1.3(4) . . . . ?
C6 C7 C8 N3 -180.0(3) . . . . ?
N1 C7 C8 C9 -178.9(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C2 N2 C10 C15 -69.3(4) . . . . ?
Re1 N2 C10 C15 108.4(3) . . . . ?
C2 N2 C10 C11 114.1(3) . . . . ?
Re1 N2 C10 C11 -68.2(3) . . . . ?
C15 C10 C11 C12 -0.2(5) . . . . ?
N2 C10 C11 C12 176.3(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C11 C10 C15 C14 0.5(5) . . . . ?
N2 C10 C15 C14 -176.0(3) . . . . ?
C13 C14 C15 C10 -0.2(5) . . . . ?
C8 N3 C16 C17 -112.2(4) . . . . ?
Re1 N3 C16 C17 73.0(4) . . . . ?
C8 N3 C16 C21 70.4(4) . . . . ?
Re1 N3 C16 C21 -104.4(3) . . . . ?
C21 C16 C17 C18 -0.6(6) . . . . ?
N3 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C17 C18 C19 C20 -0.6(8) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C17 C16 C21 C20 -1.0(6) . . . . ?
N3 C16 C21 C20 176.4(3) . . . . ?
C19 C20 C21 C16 1.9(7) . . . . ?

_refine_diff_density_max         1.411
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_dr102
_database_code_depnum_ccdc_archive 'CCDC 1419518'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C28 H28 Cl4 N3 O2 Re'
_chemical_formula_weight         766.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.5989(4)
_cell_length_b                   14.5801(4)
_cell_length_c                   15.3708(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3047.62(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.27

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.367
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55510
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7557
_reflns_number_gt                7302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.994

_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0265P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3182 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7557
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.76326(2) 0.09518(2) 0.83700(2) 0.02010(4) Uani 1 1 d . . . . .
Cl1 Cl 0.65295(8) 0.22735(6) 0.87358(7) 0.0313(2) Uani 1 1 d . . . . .
Cl2 Cl 1.29087(17) 0.01851(13) 0.64950(12) 0.0937(6) Uani 1 1 d . . . . .
Cl3 Cl 1.4597(2) -0.00332(17) 0.5434(3) 0.1615(14) Uani 1 1 d . . . . .
Cl4 Cl 1.2707(3) -0.0438(3) 0.47513(17) 0.1740(15) Uani 1 1 d . . . . .
O1 O 0.6661(2) 0.0877(2) 0.6571(2) 0.0476(8) Uani 1 1 d . . . . .
O2 O 0.8872(3) -0.0686(2) 0.7804(2) 0.0425(8) Uani 1 1 d . . . . .
N1 N 0.8080(2) 0.1253(2) 0.9626(2) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.8826(2) 0.1884(2) 0.8216(2) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.6716(2) 0.01396(19) 0.91669(18) 0.0213(6) Uani 1 1 d . . . . .
C1 C 1.0027(4) 0.2908(4) 0.8944(3) 0.0601(16) Uani 1 1 d . . . . .
H1A H 1.0180 0.3060 0.9550 0.090 Uiso 1 1 calc R U . . .
H1B H 1.0610 0.2646 0.8664 0.090 Uiso 1 1 calc R U . . .
H1C H 0.9829 0.3466 0.8634 0.090 Uiso 1 1 calc R U . . .
C2 C 0.9202(3) 0.2224(3) 0.8918(3) 0.0347(9) Uani 1 1 d . . . . .
C3 C 0.8754(3) 0.1911(3) 0.9741(3) 0.0300(8) Uani 1 1 d . . . . .
C4 C 0.8974(4) 0.2228(3) 1.0579(3) 0.0418(11) Uani 1 1 d . . . . .
H4A H 0.9479 0.2667 1.0669 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8435(4) 0.1887(3) 1.1273(3) 0.0441(11) Uani 1 1 d . . . . .
H5A H 0.8583 0.2085 1.1847 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7687(4) 0.1260(3) 1.1139(2) 0.0338(9) Uani 1 1 d . . . . .
H6A H 0.7295 0.1050 1.1610 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7519(3) 0.0943(2) 1.0290(2) 0.0253(7) Uani 1 1 d . . . . .
C8 C 0.6770(3) 0.0281(2) 1.0013(2) 0.0234(7) Uani 1 1 d . . . . .
C9 C 0.6142(3) -0.0193(3) 1.0667(3) 0.0307(8) Uani 1 1 d . . . . .
H9A H 0.6314 0.0022 1.1252 0.046 Uiso 1 1 calc R U . . .
H9B H 0.5449 -0.0056 1.0550 0.046 Uiso 1 1 calc R U . . .
H9C H 0.6249 -0.0856 1.0630 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9302(3) 0.2055(3) 0.7379(3) 0.0322(9) Uani 1 1 d . . . . .
C11 C 1.0166(3) 0.1594(3) 0.7180(3) 0.0393(10) Uani 1 1 d . . . . .
C12 C 1.0583(3) 0.1745(4) 0.6381(3) 0.0465(12) Uani 1 1 d . . . . .
H12A H 1.1172 0.1432 0.6234 0.056 Uiso 1 1 calc R U . . .
C13 C 1.0168(4) 0.2341(4) 0.5782(3) 0.0495(13) Uani 1 1 d . . . . .
H13A H 1.0467 0.2426 0.5230 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9327(4) 0.2804(3) 0.5989(3) 0.0443(11) Uani 1 1 d . . . . .
H14A H 0.9044 0.3215 0.5580 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8876(3) 0.2677(3) 0.6804(3) 0.0372(10) Uani 1 1 d . . . . .
C16 C 1.0659(4) 0.0938(4) 0.7818(4) 0.0624(15) Uani 1 1 d . . . . .
H16A H 1.0271 0.0908 0.8354 0.094 Uiso 1 1 calc R U . . .
H16B H 1.0700 0.0326 0.7557 0.094 Uiso 1 1 calc R U . . .
H16C H 1.1322 0.1160 0.7952 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7965(5) 0.3199(3) 0.7017(4) 0.0600(15) Uani 1 1 d . . . . .
H17A H 0.7791 0.3597 0.6526 0.090 Uiso 1 1 calc R U . . .
H17B H 0.7426 0.2768 0.7128 0.090 Uiso 1 1 calc R U . . .
H17C H 0.8079 0.3575 0.7536 0.090 Uiso 1 1 calc R U . . .
C18 C 0.6123(3) -0.0623(2) 0.8865(2) 0.0232(7) Uani 1 1 d . . . . .
C19 C 0.6498(3) -0.1517(3) 0.8968(3) 0.0285(8) Uani 1 1 d . . . . .
C20 C 0.5937(4) -0.2235(3) 0.8638(3) 0.0382(10) Uani 1 1 d . . . . .
H20A H 0.6176 -0.2845 0.8687 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5043(4) -0.2084(3) 0.8240(3) 0.0443(11) Uani 1 1 d . . . . .
H21A H 0.4670 -0.2586 0.8025 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4693(3) -0.1209(3) 0.8155(3) 0.0420(11) Uani 1 1 d . . . . .
H22A H 0.4079 -0.1113 0.7875 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5213(3) -0.0454(3) 0.8467(3) 0.0292(8) Uani 1 1 d . . . . .
C24 C 0.7456(3) -0.1709(3) 0.9415(3) 0.0390(10) Uani 1 1 d . . . . .
H24A H 0.7752 -0.1130 0.9606 0.058 Uiso 1 1 calc R U . . .
H24B H 0.7341 -0.2103 0.9921 0.058 Uiso 1 1 calc R U . . .
H24C H 0.7903 -0.2018 0.9010 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4797(3) 0.0491(3) 0.8383(4) 0.0463(11) Uani 1 1 d . . . . .
H25A H 0.5257 0.0935 0.8635 0.069 Uiso 1 1 calc R U . . .
H25B H 0.4693 0.0634 0.7767 0.069 Uiso 1 1 calc R U . . .
H25C H 0.4168 0.0523 0.8693 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7041(3) 0.0887(3) 0.7244(2) 0.0279(7) Uani 1 1 d . . . . .
C27 C 0.8413(3) -0.0056(3) 0.8043(3) 0.0269(8) Uani 1 1 d . . . . .
C28 C 1.3445(5) -0.0461(4) 0.5664(4) 0.0711(19) Uani 1 1 d . . . . .
H28A H 1.3512 -0.1110 0.5865 0.085 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 C27 1.881(4) . ?
Re1 C26 1.911(4) . ?
Re1 N1 2.071(3) . ?
Re1 N3 2.111(3) . ?
Re1 N2 2.130(3) . ?
Re1 Cl1 2.5060(10) . ?
Cl2 C28 1.746(7) . ?
Cl3 C28 1.723(7) . ?
Cl4 C28 1.726(8) . ?
O1 C26 1.156(5) . ?
O2 C27 1.169(5) . ?
N1 C3 1.338(5) . ?
N1 C7 1.352(5) . ?
N2 C2 1.293(5) . ?
N2 C10 1.462(5) . ?
N3 C8 1.320(5) . ?
N3 C18 1.450(4) . ?
C1 C2 1.502(6) . ?
C2 C3 1.477(6) . ?
C3 C4 1.400(6) . ?
C4 C5 1.386(7) . ?
C5 C6 1.383(6) . ?
C6 C7 1.403(5) . ?
C7 C8 1.466(5) . ?
C8 C9 1.489(5) . ?
C10 C11 1.388(6) . ?
C10 C15 1.393(6) . ?
C11 C12 1.370(6) . ?
C11 C16 1.525(7) . ?
C12 C13 1.386(7) . ?
C13 C14 1.366(7) . ?
C14 C15 1.406(6) . ?
C15 C17 1.490(7) . ?
C18 C23 1.401(5) . ?
C18 C19 1.410(5) . ?
C19 C20 1.391(6) . ?
C19 C24 1.500(6) . ?
C20 C21 1.379(7) . ?
C21 C22 1.367(7) . ?
C22 C23 1.393(6) . ?
C23 C25 1.496(6) . ?

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
C27 Re1 C26 87.53(16) . . ?
C27 Re1 N1 104.43(15) . . ?
C26 Re1 N1 168.03(14) . . ?
C27 Re1 N3 92.84(15) . . ?
C26 Re1 N3 104.42(14) . . ?
N1 Re1 N3 75.61(12) . . ?
C27 Re1 N2 92.23(15) . . ?
C26 Re1 N2 104.61(15) . . ?
N1 Re1 N2 75.18(13) . . ?
N3 Re1 N2 150.71(12) . . ?
C27 Re1 Cl1 176.78(12) . . ?
C26 Re1 Cl1 89.38(11) . . ?
N1 Re1 Cl1 78.66(9) . . ?
N3 Re1 Cl1 87.01(8) . . ?
N2 Re1 Cl1 89.46(9) . . ?
C3 N1 C7 121.7(3) . . ?
C3 N1 Re1 118.5(3) . . ?
C7 N1 Re1 117.9(2) . . ?
C2 N2 C10 119.6(3) . . ?
C2 N2 Re1 117.0(3) . . ?
C10 N2 Re1 122.9(2) . . ?
C8 N3 C18 117.8(3) . . ?
C8 N3 Re1 116.8(2) . . ?
C18 N3 Re1 125.0(2) . . ?
N2 C2 C3 115.6(3) . . ?
N2 C2 C1 124.9(4) . . ?
C3 C2 C1 119.5(4) . . ?
N1 C3 C4 120.3(4) . . ?
N1 C3 C2 113.0(3) . . ?
C4 C3 C2 126.6(4) . . ?
C5 C4 C3 118.4(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 C7 118.4(4) . . ?
N1 C7 C6 120.1(3) . . ?
N1 C7 C8 113.1(3) . . ?
C6 C7 C8 126.8(3) . . ?
N3 C8 C7 115.3(3) . . ?
N3 C8 C9 124.1(3) . . ?
C7 C8 C9 120.6(3) . . ?
C11 C10 C15 121.8(4) . . ?
C11 C10 N2 119.1(4) . . ?
C15 C10 N2 119.1(4) . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C16 119.7(4) . . ?
C10 C11 C16 122.3(4) . . ?
C11 C12 C13 121.8(5) . . ?
C14 C13 C12 119.8(4) . . ?
C13 C14 C15 120.5(5) . . ?
C10 C15 C14 118.0(4) . . ?
C10 C15 C17 122.6(4) . . ?
C14 C15 C17 119.4(4) . . ?
C23 C18 C19 122.0(3) . . ?
C23 C18 N3 119.8(3) . . ?
C19 C18 N3 118.1(3) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C24 120.3(4) . . ?
C18 C19 C24 122.6(4) . . ?
C21 C20 C19 121.7(4) . . ?
C22 C21 C20 119.9(4) . . ?
C21 C22 C23 121.8(4) . . ?
C22 C23 C18 117.4(4) . . ?
C22 C23 C25 120.4(4) . . ?
C18 C23 C25 122.2(3) . . ?
O1 C26 Re1 177.3(4) . . ?
O2 C27 Re1 176.8(4) . . ?
Cl3 C28 Cl4 110.7(4) . . ?
Cl3 C28 Cl2 109.6(4) . . ?
Cl4 C28 Cl2 109.9(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
C10 N2 C2 C3 -171.9(4) . . . . ?
Re1 N2 C2 C3 0.5(5) . . . . ?
C10 N2 C2 C1 9.3(7) . . . . ?
Re1 N2 C2 C1 -178.3(4) . . . . ?
C7 N1 C3 C4 7.0(6) . . . . ?
Re1 N1 C3 C4 170.8(3) . . . . ?
C7 N1 C3 C2 -173.3(3) . . . . ?
Re1 N1 C3 C2 -9.5(5) . . . . ?
N2 C2 C3 N1 5.7(6) . . . . ?
C1 C2 C3 N1 -175.4(4) . . . . ?
N2 C2 C3 C4 -174.7(4) . . . . ?
C1 C2 C3 C4 4.3(7) . . . . ?
N1 C3 C4 C5 -3.9(7) . . . . ?
C2 C3 C4 C5 176.5(5) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C7 3.3(7) . . . . ?
C3 N1 C7 C6 -4.9(5) . . . . ?
Re1 N1 C7 C6 -168.8(3) . . . . ?
C3 N1 C7 C8 175.1(3) . . . . ?
Re1 N1 C7 C8 11.2(4) . . . . ?
C5 C6 C7 N1 -0.3(6) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C18 N3 C8 C7 169.0(3) . . . . ?
Re1 N3 C8 C7 -4.3(4) . . . . ?
C18 N3 C8 C9 -10.1(5) . . . . ?
Re1 N3 C8 C9 176.6(3) . . . . ?
N1 C7 C8 N3 -4.3(4) . . . . ?
C6 C7 C8 N3 175.6(4) . . . . ?
N1 C7 C8 C9 174.8(3) . . . . ?
C6 C7 C8 C9 -5.3(6) . . . . ?
C2 N2 C10 C11 74.3(5) . . . . ?
Re1 N2 C10 C11 -97.6(4) . . . . ?
C2 N2 C10 C15 -105.5(5) . . . . ?
Re1 N2 C10 C15 82.6(4) . . . . ?
C15 C10 C11 C12 -2.1(7) . . . . ?
N2 C10 C11 C12 178.1(4) . . . . ?
C15 C10 C11 C16 177.7(4) . . . . ?
N2 C10 C11 C16 -2.1(7) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C16 C11 C12 C13 -179.4(5) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C11 C10 C15 C14 2.5(6) . . . . ?
N2 C10 C15 C14 -177.6(4) . . . . ?
C11 C10 C15 C17 -178.1(5) . . . . ?
N2 C10 C15 C17 1.7(6) . . . . ?
C13 C14 C15 C10 -1.3(7) . . . . ?
C13 C14 C15 C17 179.4(5) . . . . ?
C8 N3 C18 C23 106.7(4) . . . . ?
Re1 N3 C18 C23 -80.6(4) . . . . ?
C8 N3 C18 C19 -74.6(5) . . . . ?
Re1 N3 C18 C19 98.0(4) . . . . ?
C23 C18 C19 C20 1.5(6) . . . . ?
N3 C18 C19 C20 -177.1(3) . . . . ?
C23 C18 C19 C24 -178.3(4) . . . . ?
N3 C18 C19 C24 3.1(6) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C24 C19 C20 C21 178.6(4) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C21 C22 C23 C25 -178.4(5) . . . . ?
C19 C18 C23 C22 -1.3(6) . . . . ?
N3 C18 C23 C22 177.3(3) . . . . ?
C19 C18 C23 C25 177.8(4) . . . . ?
N3 C18 C23 C25 -3.6(6) . . . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_dr105
_database_code_depnum_ccdc_archive 'CCDC 1419519'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C28 H28 Br Cl3 N3 O2 Re'
_chemical_formula_weight         810.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.6894(3)
_cell_length_b                   14.7004(4)
_cell_length_c                   15.2437(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3067.64(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.554
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35697
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7612
_reflns_number_gt                7341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.993

_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       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0267P)²+0.5075P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3193 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7612
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.74186(2) 0.59422(2) 0.15432(2) 0.02469(5) Uani 1 1 d . . . . .
Br1 Br 0.86662(4) 0.72774(3) 0.12391(3) 0.03918(11) Uani 1 1 d . . . . .
Cl1 Cl 0.2145(2) 0.51534(16) 0.33965(16) 0.1140(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2294(3) 0.4817(3) 0.52293(19) 0.1452(11) Uani 1 1 d . . . . .
Cl3 Cl 0.0428(2) 0.50220(17) 0.4439(3) 0.1471(12) Uani 1 1 d . . . . .
O1 O 0.6074(3) 0.4392(2) 0.2075(2) 0.0500(9) Uani 1 1 d . . . . .
O2 O 0.8359(2) 0.5747(2) 0.3346(2) 0.0498(8) Uani 1 1 d . . . . .
N1 N 0.8296(2) 0.5112(2) 0.0737(2) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.7037(3) 0.6310(2) 0.0282(2) 0.0307(7) Uani 1 1 d . . . . .
N3 N 0.6295(3) 0.6929(2) 0.1712(2) 0.0356(8) Uani 1 1 d . . . . .
C1 C 0.8889(3) 0.4797(3) -0.0765(3) 0.0331(9) Uani 1 1 d . . . . .
H1A H 0.8752 0.5038 -0.1352 0.050 Uiso 1 1 calc R U . . .
H1B H 0.9581 0.4888 -0.0626 0.050 Uiso 1 1 calc R U . . .
H1C H 0.8737 0.4146 -0.0751 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8280(3) 0.5280(3) -0.0111(3) 0.0273(8) Uani 1 1 d . . . . .
C3 C 0.7589(3) 0.5991(3) -0.0385(2) 0.0313(7) Uani 1 1 d . . . . .
C4 C 0.7469(4) 0.6343(3) -0.1223(3) 0.0420(10) Uani 1 1 d . . . . .
H4A H 0.7842 0.6110 -0.1698 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6802(4) 0.7034(4) -0.1360(3) 0.0529(14) Uani 1 1 d . . . . .
H5A H 0.6702 0.7267 -0.1934 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6279(4) 0.7387(4) -0.0660(3) 0.0533(14) Uani 1 1 d . . . . .
H6A H 0.5829 0.7871 -0.0745 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6423(4) 0.7021(3) 0.0167(3) 0.0392(10) Uani 1 1 d . . . . .
C8 C 0.5980(4) 0.7322(4) 0.0991(3) 0.0455(12) Uani 1 1 d . . . . .
C9 C 0.5226(5) 0.8066(5) 0.0976(4) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.5106 0.8253 0.0368 0.108 Uiso 1 1 calc R U . . .
H9B H 0.4617 0.7841 0.1235 0.108 Uiso 1 1 calc R U . . .
H9C H 0.5463 0.8587 0.1315 0.108 Uiso 1 1 calc R U . . .
C10 C 0.8819(3) 0.4306(3) 0.1035(3) 0.0282(8) Uani 1 1 d . . . . .
C11 C 0.9712(3) 0.4399(3) 0.1453(3) 0.0354(9) Uani 1 1 d . . . . .
C12 C 1.0164(4) 0.3616(4) 0.1771(3) 0.0497(13) Uani 1 1 d . . . . .
H12A H 1.0778 0.3661 0.2058 0.060 Uiso 1 1 calc R U . . .
C13 C 0.9735(4) 0.2787(4) 0.1676(3) 0.0540(14) Uani 1 1 d . . . . .
H13A H 1.0044 0.2262 0.1909 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8863(4) 0.2703(3) 0.1246(3) 0.0467(12) Uani 1 1 d . . . . .
H14A H 0.8584 0.2116 0.1176 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8371(3) 0.3457(3) 0.0909(3) 0.0345(9) Uani 1 1 d . . . . .
C16 C 1.0201(3) 0.5315(3) 0.1535(4) 0.0489(12) Uani 1 1 d . . . . .
H16A H 1.0822 0.5246 0.1848 0.073 Uiso 1 1 calc R U . . .
H16B H 1.0325 0.5563 0.0948 0.073 Uiso 1 1 calc R U . . .
H16C H 0.9775 0.5730 0.1861 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7434(4) 0.3348(3) 0.0432(3) 0.0476(11) Uani 1 1 d . . . . .
H17A H 0.7196 0.3945 0.0244 0.071 Uiso 1 1 calc R U . . .
H17B H 0.7535 0.2960 -0.0083 0.071 Uiso 1 1 calc R U . . .
H17C H 0.6951 0.3065 0.0820 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5791(3) 0.7084(3) 0.2526(3) 0.0397(10) Uani 1 1 d . . . . .
C19 C 0.6221(4) 0.7633(3) 0.3168(3) 0.0408(10) Uani 1 1 d . . . . .
C20 C 0.5735(4) 0.7748(4) 0.3966(3) 0.0483(12) Uani 1 1 d . . . . .
H20A H 0.6009 0.8126 0.4407 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4863(4) 0.7316(5) 0.4115(4) 0.0574(15) Uani 1 1 d . . . . .
H21A H 0.4551 0.7370 0.4669 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4443(4) 0.6806(4) 0.3463(4) 0.0580(14) Uani 1 1 d . . . . .
H22A H 0.3824 0.6534 0.3569 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4881(4) 0.6673(4) 0.2664(4) 0.0500(13) Uani 1 1 d . . . . .
C24 C 0.7170(5) 0.8108(4) 0.3022(4) 0.0593(15) Uani 1 1 d . . . . .
H24A H 0.7417 0.7960 0.2436 0.089 Uiso 1 1 calc R U . . .
H24B H 0.7073 0.8766 0.3070 0.089 Uiso 1 1 calc R U . . .
H24C H 0.7643 0.7908 0.3465 0.089 Uiso 1 1 calc R U . . .
C25 C 0.4385(4) 0.6112(6) 0.1962(5) 0.079(2) Uani 1 1 d . . . . .
H25A H 0.4801 0.6090 0.1439 0.119 Uiso 1 1 calc R U . . .
H25B H 0.4277 0.5493 0.2180 0.119 Uiso 1 1 calc R U . . .
H25C H 0.3756 0.6389 0.1811 0.119 Uiso 1 1 calc R U . . .
C26 C 0.6578(3) 0.4984(3) 0.1842(3) 0.0318(9) Uani 1 1 d . . . . .
C27 C 0.8004(3) 0.5799(3) 0.2695(3) 0.0316(8) Uani 1 1 d . . . . .
C28 C 0.1595(6) 0.4620(5) 0.4298(5) 0.077(2) Uani 1 1 d . . . . .
H28A H 0.1566 0.3950 0.4187 0.093 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 C26 1.875(4) . ?
Re1 C27 1.941(4) . ?
Re1 N2 2.064(3) . ?
Re1 N1 2.108(3) . ?
Re1 N3 2.130(3) . ?
Re1 Br1 2.6429(5) . ?
Cl1 C28 1.753(8) . ?
Cl2 C28 1.736(8) . ?
Cl3 C28 1.716(8) . ?
O1 C26 1.166(5) . ?
O2 C27 1.108(5) . ?
N1 C2 1.317(5) . ?
N1 C10 1.456(5) . ?
N2 C3 1.351(5) . ?
N2 C7 1.352(5) . ?
N3 C8 1.314(6) . ?
N3 C18 1.438(6) . ?
C1 C2 1.482(6) . ?
C2 C3 1.470(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.382(7) . ?
C5 C6 1.386(7) . ?
C6 C7 1.384(6) . ?
C7 C8 1.463(7) . ?
C8 C9 1.505(7) . ?
C10 C11 1.386(6) . ?
C10 C15 1.403(6) . ?
C11 C12 1.394(6) . ?
C11 C16 1.509(6) . ?
C12 C13 1.360(8) . ?
C13 C14 1.367(8) . ?
C14 C15 1.395(6) . ?
C15 C17 1.484(7) . ?
C18 C19 1.399(7) . ?
C18 C23 1.400(7) . ?
C19 C20 1.396(7) . ?
C19 C24 1.491(8) . ?
C20 C21 1.370(8) . ?
C21 C22 1.372(8) . ?
C22 C23 1.371(8) . ?
C23 C25 1.512(8) . ?

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
C26 Re1 C27 87.27(18) . . ?
C26 Re1 N2 105.51(16) . . ?
C27 Re1 N2 167.20(15) . . ?
C26 Re1 N1 93.20(16) . . ?
C27 Re1 N1 103.27(15) . . ?
N2 Re1 N1 75.69(13) . . ?
C26 Re1 N3 92.28(17) . . ?
C27 Re1 N3 105.22(15) . . ?
N2 Re1 N3 75.59(14) . . ?
N1 Re1 N3 151.19(13) . . ?
C26 Re1 Br1 175.69(13) . . ?
C27 Re1 Br1 88.42(12) . . ?
N2 Re1 Br1 78.80(10) . . ?
N1 Re1 Br1 87.69(9) . . ?
N3 Re1 Br1 88.95(11) . . ?
C2 N1 C10 117.9(3) . . ?
C2 N1 Re1 117.0(3) . . ?
C10 N1 Re1 124.7(3) . . ?
C3 N2 C7 121.1(4) . . ?
C3 N2 Re1 118.0(3) . . ?
C7 N2 Re1 118.7(3) . . ?
C8 N3 C18 119.7(4) . . ?
C8 N3 Re1 115.8(3) . . ?
C18 N3 Re1 123.9(3) . . ?
N1 C2 C3 115.1(4) . . ?
N1 C2 C1 124.1(4) . . ?
C3 C2 C1 120.8(3) . . ?
N2 C3 C4 119.9(4) . . ?
N2 C3 C2 113.1(3) . . ?
C4 C3 C2 127.1(4) . . ?
C5 C4 C3 119.4(4) . . ?
C4 C5 C6 120.0(4) . . ?
C7 C6 C5 118.8(4) . . ?
N2 C7 C6 120.5(4) . . ?
N2 C7 C8 112.3(4) . . ?
C6 C7 C8 127.2(4) . . ?
N3 C8 C7 116.7(4) . . ?
N3 C8 C9 123.8(5) . . ?
C7 C8 C9 119.4(4) . . ?
C11 C10 C15 122.4(4) . . ?
C11 C10 N1 119.8(4) . . ?
C15 C10 N1 117.8(4) . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 C16 121.2(4) . . ?
C12 C11 C16 120.7(4) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C14 120.6(4) . . ?
C13 C14 C15 121.8(5) . . ?
C14 C15 C10 116.5(4) . . ?
C14 C15 C17 120.8(4) . . ?
C10 C15 C17 122.7(4) . . ?
C19 C18 C23 121.3(4) . . ?
C19 C18 N3 119.5(4) . . ?
C23 C18 N3 119.2(4) . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 C24 119.3(5) . . ?
C18 C19 C24 122.2(4) . . ?
C21 C20 C19 120.3(5) . . ?
C20 C21 C22 119.8(5) . . ?
C23 C22 C21 122.6(5) . . ?
C22 C23 C18 117.4(5) . . ?
C22 C23 C25 120.7(5) . . ?
C18 C23 C25 121.9(5) . . ?
O1 C26 Re1 176.2(4) . . ?
O2 C27 Re1 177.3(4) . . ?
Cl3 C28 Cl2 110.7(4) . . ?
Cl3 C28 Cl1 110.1(5) . . ?
Cl2 C28 Cl1 109.2(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
C10 N1 C2 C3 168.5(3) . . . . ?
Re1 N1 C2 C3 -4.2(4) . . . . ?
C10 N1 C2 C1 -10.6(6) . . . . ?
Re1 N1 C2 C1 176.6(3) . . . . ?
C7 N2 C3 C4 -5.6(6) . . . . ?
Re1 N2 C3 C4 -168.8(3) . . . . ?
C7 N2 C3 C2 174.1(4) . . . . ?
Re1 N2 C3 C2 11.0(4) . . . . ?
N1 C2 C3 N2 -4.2(5) . . . . ?
C1 C2 C3 N2 175.0(4) . . . . ?
N1 C2 C3 C4 175.5(4) . . . . ?
C1 C2 C3 C4 -5.3(7) . . . . ?
N2 C3 C4 C5 1.7(7) . . . . ?
C2 C3 C4 C5 -178.0(4) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C4 C5 C6 C7 -1.4(9) . . . . ?
C3 N2 C7 C6 6.0(7) . . . . ?
Re1 N2 C7 C6 169.0(4) . . . . ?
C3 N2 C7 C8 -173.5(4) . . . . ?
Re1 N2 C7 C8 -10.5(6) . . . . ?
C5 C6 C7 N2 -2.4(8) . . . . ?
C5 C6 C7 C8 177.0(6) . . . . ?
C18 N3 C8 C7 -170.2(5) . . . . ?
Re1 N3 C8 C7 1.2(6) . . . . ?
C18 N3 C8 C9 11.6(8) . . . . ?
Re1 N3 C8 C9 -177.0(5) . . . . ?
N2 C7 C8 N3 5.8(7) . . . . ?
C6 C7 C8 N3 -173.6(5) . . . . ?
N2 C7 C8 C9 -175.9(5) . . . . ?
C6 C7 C8 C9 4.7(9) . . . . ?
C2 N1 C10 C11 106.3(5) . . . . ?
Re1 N1 C10 C11 -81.5(4) . . . . ?
C2 N1 C10 C15 -75.8(5) . . . . ?
Re1 N1 C10 C15 96.3(4) . . . . ?
C15 C10 C11 C12 -1.2(6) . . . . ?
N1 C10 C11 C12 176.5(4) . . . . ?
C15 C10 C11 C16 176.6(5) . . . . ?
N1 C10 C11 C16 -5.7(7) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C16 C11 C12 C13 -178.2(5) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C13 C14 C15 C10 0.0(7) . . . . ?
C13 C14 C15 C17 178.9(5) . . . . ?
C11 C10 C15 C14 1.4(6) . . . . ?
N1 C10 C15 C14 -176.4(4) . . . . ?
C11 C10 C15 C17 -177.6(4) . . . . ?
N1 C10 C15 C17 4.6(6) . . . . ?
C8 N3 C18 C19 -107.4(5) . . . . ?
Re1 N3 C18 C19 82.0(5) . . . . ?
C8 N3 C18 C23 73.2(6) . . . . ?
Re1 N3 C18 C23 -97.5(5) . . . . ?
C23 C18 C19 C20 1.7(7) . . . . ?
N3 C18 C19 C20 -177.8(4) . . . . ?
C23 C18 C19 C24 -177.5(5) . . . . ?
N3 C18 C19 C24 3.1(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C24 C19 C20 C21 -179.8(5) . . . . ?
C19 C20 C21 C22 -3.2(8) . . . . ?
C20 C21 C22 C23 2.8(9) . . . . ?
C21 C22 C23 C18 -0.1(9) . . . . ?
C21 C22 C23 C25 -179.4(6) . . . . ?
C19 C18 C23 C22 -2.1(8) . . . . ?
N3 C18 C23 C22 177.3(4) . . . . ?
C19 C18 C23 C25 177.2(5) . . . . ?
N3 C18 C23 C25 -3.4(8) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_dr076
_database_code_depnum_ccdc_archive 'CCDC 1419520'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-04-28 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            'C36 H24 Cl8 N6 O4 Re2'
_chemical_formula_weight         1260.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5275(3)
_cell_length_b                   14.2521(5)
_cell_length_c                   17.4637(6)
_cell_angle_alpha                77.948(2)
_cell_angle_beta                 85.684(2)
_cell_angle_gamma                79.890(2)
_cell_volume                     2041.79(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.494
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29759
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9818
_reflns_number_gt                7117
_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. 
  
 Highest peak    1.98  at  0.2648  0.3005  0.4691  [  0.71 A from RE2' ] 
 Deepest hole   -1.76  at  0.3399  0.8372  0.0536  [  0.78 A from RE1 ] 
  
;

_computing_data_collection       'APEX II, Bruker (2012)'
_computing_cell_refinement       'APEX II, Bruker (2012)'
_computing_data_reduction        'XPREP, Bruker (2012)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2015)'
_computing_publication_material  'SHELXTL, Bruker (2015)'
_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)+(0.0453P)²+13.9319P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9818
_refine_ls_number_parameters     481
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.075
_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 0.34028(4) 0.79809(2) 0.09231(2) 0.02697(10) Uani 1 1 d D . . . .
Re2 Re 0.72741(14) 0.77981(6) 0.50473(7) 0.0224(2) Uani 0.64 1 d D . P A 1
Cl2 Cl 0.6362(11) 0.6324(4) 0.5907(4) 0.0294(9) Uani 0.64 1 d D . P A 1
O3 O 0.8251(14) 0.9653(7) 0.4085(7) 0.0602(11) Uani 0.64 1 d D . P A 1
C33 C 0.7850(19) 0.8981(10) 0.4495(8) 0.0348(12) Uani 0.64 1 d D . P A 1
Re2' Re 0.7167(3) 0.75080(13) 0.52164(14) 0.0224(2) Uani 0.36 1 d D . P A 2
Cl2' Cl 0.7997(8) 0.8920(4) 0.4291(3) 0.0294(9) Uani 0.36 1 d D . P A 2
O3' O 0.598(2) 0.5824(12) 0.6343(11) 0.0602(11) Uani 0.36 1 d D . P A 2
C33' C 0.642(8) 0.645(3) 0.592(3) 0.0348(12) Uani 0.36 1 d D . P A 2
Cl1 Cl 0.2132(3) 0.70416(19) 0.20967(14) 0.0496(6) Uani 1 1 d D . . . .
N1 N 0.1387(8) 0.7868(5) 0.0331(4) 0.0297(16) Uani 1 1 d . . . . .
N2 N 0.1708(9) 0.9113(5) 0.1198(4) 0.0318(16) Uani 1 1 d . . . . .
N3 N 0.4605(9) 0.8574(5) 0.1684(4) 0.0351(17) Uani 1 1 d . . . . .
N4 N 0.4901(8) 0.8127(5) 0.4673(4) 0.0302(16) Uani 1 1 d . . . . .
N5 N 0.7295(8) 0.6939(5) 0.4204(4) 0.0263(15) Uani 1 1 d . . . . .
N6 N 0.9591(8) 0.6913(5) 0.5107(4) 0.0333(17) Uani 1 1 d . . . . .
C1 C 0.1291(11) 0.7247(7) -0.0136(5) 0.036(2) Uani 1 1 d . . . . .
H1A H 0.2221 0.6808 -0.0237 0.043 Uiso 1 1 calc R U . . .
C2 C -0.0127(13) 0.7219(8) -0.0480(6) 0.054(3) Uani 1 1 d . . . . .
H2A H -0.0168 0.6766 -0.0804 0.065 Uiso 1 1 calc R U . . .
C3 C -0.1456(12) 0.7866(10) -0.0335(7) 0.062(3) Uani 1 1 d . . . . .
H3A H -0.2433 0.7864 -0.0562 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1383(12) 0.8504(9) 0.0126(6) 0.052(3) Uani 1 1 d . . . . .
H4A H -0.2311 0.8942 0.0231 0.062 Uiso 1 1 calc R U . . .
C5 C 0.0050(10) 0.8522(7) 0.0450(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.0230(11) 0.9220(7) 0.0949(5) 0.039(2) Uani 1 1 d . . . . .
C7 C -0.0938(14) 0.9940(8) 0.1166(7) 0.063(3) Uani 1 1 d . . . . .
H7A H -0.1982 1.0052 0.0974 0.075 Uiso 1 1 calc R U . . .
C8 C -0.0549(17) 1.0489(8) 0.1666(7) 0.067(4) Uani 1 1 d . . . . .
H8A H -0.1335 1.0983 0.1820 0.081 Uiso 1 1 calc R U . . .
C9 C 0.0951(18) 1.0332(8) 0.1944(6) 0.063(4) Uani 1 1 d . . . . .
H9A H 0.1201 1.0696 0.2303 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2098(14) 0.9634(6) 0.1694(5) 0.044(3) Uani 1 1 d . . . . .
C11 C 0.3750(13) 0.9348(7) 0.1949(5) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.4433(18) 0.9829(8) 0.2429(6) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.3830 1.0381 0.2597 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5952(19) 0.9508(10) 0.2653(6) 0.070(4) Uani 1 1 d . . . . .
H13A H 0.6416 0.9821 0.2987 0.084 Uiso 1 1 calc R U . . .
C14 C 0.6793(16) 0.8736(10) 0.2392(6) 0.063(4) Uani 1 1 d . . . . .
H14A H 0.7860 0.8504 0.2544 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6119(12) 0.8276(8) 0.1904(5) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.6741 0.7739 0.1721 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4913(9) 0.6857(6) 0.0784(5) 0.0348(12) Uani 1 1 d D . . . .
O1 O 0.5843(9) 0.6198(5) 0.0712(5) 0.0602(11) Uani 1 1 d D . . . .
C17 C 0.4280(9) 0.8784(7) -0.0008(5) 0.0348(12) Uani 1 1 d D . . . .
O2 O 0.4851(9) 0.9137(5) -0.0521(4) 0.0602(11) Uani 1 1 d D . . . .
C18 C 0.3730(10) 0.8805(7) 0.4878(5) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.3918 0.9124 0.5281 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2280(11) 0.9061(8) 0.4534(6) 0.048(3) Uani 1 1 d . . . . .
H19A H 0.1490 0.9544 0.4701 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1981(11) 0.8616(8) 0.3949(6) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.0987 0.8785 0.3702 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3148(11) 0.7921(7) 0.3729(5) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.2963 0.7597 0.3329 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4580(10) 0.7691(6) 0.4085(5) 0.0312(19) Uani 1 1 d . . . . .
C23 C 0.5919(10) 0.6984(6) 0.3850(5) 0.0295(18) Uani 1 1 d . . . . .
C24 C 0.5883(13) 0.6401(7) 0.3312(5) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.4911 0.6387 0.3085 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7271(14) 0.5843(7) 0.3110(6) 0.051(3) Uani 1 1 d . . . . .
H25A H 0.7266 0.5474 0.2717 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8672(12) 0.5809(7) 0.3468(6) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.9631 0.5422 0.3326 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8643(10) 0.6360(6) 0.4044(5) 0.0305(19) Uani 1 1 d . . . . .
C28 C 0.9965(10) 0.6372(6) 0.4542(5) 0.0313(19) Uani 1 1 d . . . . .
C29 C 1.1469(11) 0.5842(6) 0.4465(6) 0.041(2) Uani 1 1 d . . . . .
H29A H 1.1706 0.5473 0.4065 0.050 Uiso 1 1 calc R U . . .
C30 C 1.2619(11) 0.5851(7) 0.4972(7) 0.050(3) Uani 1 1 d . . . . .
H30A H 1.3652 0.5482 0.4929 0.060 Uiso 1 1 calc R U . . .
C31 C 1.2260(11) 0.6405(7) 0.5546(6) 0.047(2) Uani 1 1 d . . . . .
H31A H 1.3043 0.6431 0.5897 0.056 Uiso 1 1 calc R U . . .
C32 C 1.0735(10) 0.6918(7) 0.5596(6) 0.038(2) Uani 1 1 d . . . . .
H32A H 1.0483 0.7291 0.5993 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7221(9) 0.8288(7) 0.5978(5) 0.0348(12) Uani 1 1 d D . . . .
O4 O 0.7291(9) 0.8582(5) 0.6547(4) 0.0602(11) Uani 1 1 d D . . . .
C35 C 0.4236(14) 0.7172(8) 0.7587(7) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.5241 0.6974 0.7286 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8637(13) 0.5015(9) 0.8492(7) 0.060(3) Uani 1 1 d . . . . .
H36A H 0.8201 0.4489 0.8319 0.072 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2936(5) 0.7983(3) 0.6947(2) 0.0999(14) Uani 1 1 d . . . . .
Cl4 Cl 0.4700(4) 0.7755(2) 0.83090(18) 0.0591(7) Uani 1 1 d . . . . .
Cl5 Cl 0.3461(7) 0.6131(3) 0.8026(3) 0.1232(19) Uani 1 1 d . . . . .
Cl6 Cl 0.8627(5) 0.6008(3) 0.7698(2) 0.1085(15) Uani 1 1 d . . . . .
Cl7 Cl 1.0583(3) 0.4574(2) 0.87658(17) 0.0622(7) Uani 1 1 d . . . . .
Cl8 Cl 0.7434(4) 0.5360(2) 0.92790(19) 0.0631(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C16 1.916(8) . ?
Re1 C17 1.963(9) . ?
Re1 N2 2.080(6) . ?
Re1 N1 2.118(6) . ?
Re1 N3 2.123(7) . ?
Re1 Cl1 2.489(3) . ?
Re2 C33 1.885(13) . ?
Re2 C34 1.894(7) . ?
Re2 N5 2.100(6) . ?
Re2 N4 2.117(7) . ?
Re2 N6 2.146(7) . ?
Re2 Cl2 2.521(4) . ?
O3 C33 1.157(13) . ?
Re2' C33' 1.907(14) . ?
Re2' C34 1.912(8) . ?
Re2' N5 2.082(7) . ?
Re2' N6 2.103(7) . ?
Re2' N4 2.177(7) . ?
Re2' Cl2' 2.476(6) . ?
O3' C33' 1.132(15) . ?
N1 C1 1.338(11) . ?
N1 C5 1.373(11) . ?
N2 C6 1.338(12) . ?
N2 C10 1.345(11) . ?
N3 C15 1.345(12) . ?
N3 C11 1.357(12) . ?
N4 C18 1.346(11) . ?
N4 C22 1.373(10) . ?
N5 C27 1.340(10) . ?
N5 C23 1.353(10) . ?
N6 C32 1.346(11) . ?
N6 C28 1.363(10) . ?
C1 C2 1.400(12) . ?
C2 C3 1.373(16) . ?
C3 C4 1.347(16) . ?
C4 C5 1.391(13) . ?
C5 C6 1.485(14) . ?
C6 C7 1.392(13) . ?
C7 C8 1.381(18) . ?
C8 C9 1.367(18) . ?
C9 C10 1.383(14) . ?
C10 C11 1.472(15) . ?
C11 C12 1.402(13) . ?
C12 C13 1.354(19) . ?
C13 C14 1.347(19) . ?
C14 C15 1.388(14) . ?
C16 O1 1.140(9) . ?
C17 O2 1.061(10) . ?
C18 C19 1.373(13) . ?
C19 C20 1.371(14) . ?
C20 C21 1.369(14) . ?
C21 C22 1.369(12) . ?
C22 C23 1.478(12) . ?
C23 C24 1.383(11) . ?
C24 C25 1.371(15) . ?
C25 C26 1.378(15) . ?
C26 C27 1.396(12) . ?
C27 C28 1.479(12) . ?
C28 C29 1.382(11) . ?
C29 C30 1.373(14) . ?
C30 C31 1.386(15) . ?
C31 C32 1.381(12) . ?
C34 O4 1.165(9) . ?
C35 Cl3 1.735(12) . ?
C35 Cl5 1.737(12) . ?
C35 Cl4 1.751(10) . ?
C36 Cl7 1.734(11) . ?
C36 Cl8 1.755(11) . ?
C36 Cl6 1.762(13) . ?

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
C16 Re1 C17 91.7(4) . . ?
C16 Re1 N2 173.6(3) . . ?
C17 Re1 N2 94.5(3) . . ?
C16 Re1 N1 103.9(3) . . ?
C17 Re1 N1 92.6(3) . . ?
N2 Re1 N1 77.3(3) . . ?
C16 Re1 N3 101.8(3) . . ?
C17 Re1 N3 91.8(3) . . ?
N2 Re1 N3 76.6(3) . . ?
N1 Re1 N3 153.8(3) . . ?
C16 Re1 Cl1 91.8(3) . . ?
C17 Re1 Cl1 176.3(2) . . ?
N2 Re1 Cl1 82.0(2) . . ?
N1 Re1 Cl1 85.32(19) . . ?
N3 Re1 Cl1 88.7(2) . . ?
C33 Re2 C34 87.9(6) . . ?
C33 Re2 N5 105.6(5) . . ?
C34 Re2 N5 166.2(4) . . ?
C33 Re2 N4 94.8(6) . . ?
C34 Re2 N4 105.6(3) . . ?
N5 Re2 N4 76.5(3) . . ?
C33 Re2 N6 98.9(5) . . ?
C34 Re2 N6 100.2(3) . . ?
N5 Re2 N6 75.4(3) . . ?
N4 Re2 N6 151.1(3) . . ?
C33 Re2 Cl2 173.4(4) . . ?
C34 Re2 Cl2 86.0(4) . . ?
N5 Re2 Cl2 80.7(3) . . ?
N4 Re2 Cl2 84.3(3) . . ?
N6 Re2 Cl2 84.8(3) . . ?
O3 C33 Re2 172.2(14) . . ?
C33' Re2' C34 97(2) . . ?
C33' Re2' N5 97(2) . . ?
C34 Re2' N5 166.2(4) . . ?
C33' Re2' N6 100(2) . . ?
C34 Re2' N6 101.1(3) . . ?
N5 Re2' N6 76.7(3) . . ?
C33' Re2' N4 96(2) . . ?
C34 Re2' N4 102.7(3) . . ?
N5 Re2' N4 75.6(3) . . ?
N6 Re2' N4 149.4(3) . . ?
C33' Re2' Cl2' 177(2) . . ?
C34 Re2' Cl2' 83.6(3) . . ?
N5 Re2' Cl2' 82.6(2) . . ?
N6 Re2' Cl2' 83.0(3) . . ?
N4 Re2' Cl2' 80.9(3) . . ?
O3' C33' Re2' 179(6) . . ?
C1 N1 C5 118.1(7) . . ?
C1 N1 Re1 127.5(6) . . ?
C5 N1 Re1 114.4(6) . . ?
C6 N2 C10 122.7(8) . . ?
C6 N2 Re1 118.6(6) . . ?
C10 N2 Re1 118.2(6) . . ?
C15 N3 C11 118.0(8) . . ?
C15 N3 Re1 126.5(7) . . ?
C11 N3 Re1 115.5(6) . . ?
C18 N4 C22 116.2(7) . . ?
C18 N4 Re2 126.9(6) . . ?
C22 N4 Re2 116.3(5) . . ?
C18 N4 Re2' 129.2(6) . . ?
C22 N4 Re2' 114.2(5) . . ?
C27 N5 C23 122.5(7) . . ?
C27 N5 Re2' 117.9(6) . . ?
C23 N5 Re2' 117.8(5) . . ?
C27 N5 Re2 119.6(5) . . ?
C23 N5 Re2 117.9(5) . . ?
C32 N6 C28 118.0(7) . . ?
C32 N6 Re2' 126.3(6) . . ?
C28 N6 Re2' 115.2(5) . . ?
C32 N6 Re2 126.2(6) . . ?
C28 N6 Re2 115.5(5) . . ?
N1 C1 C2 122.6(9) . . ?
C3 C2 C1 118.1(10) . . ?
C4 C3 C2 120.4(9) . . ?
C3 C4 C5 120.1(10) . . ?
N1 C5 C4 120.7(10) . . ?
N1 C5 C6 116.2(8) . . ?
C4 C5 C6 123.1(9) . . ?
N2 C6 C7 119.1(10) . . ?
N2 C6 C5 113.4(7) . . ?
C7 C6 C5 127.5(10) . . ?
C8 C7 C6 118.6(12) . . ?
C9 C8 C7 121.0(10) . . ?
C8 C9 C10 118.9(11) . . ?
N2 C10 C9 119.5(11) . . ?
N2 C10 C11 114.1(8) . . ?
C9 C10 C11 126.3(10) . . ?
N3 C11 C12 120.9(11) . . ?
N3 C11 C10 115.4(8) . . ?
C12 C11 C10 123.6(10) . . ?
C13 C12 C11 120.1(12) . . ?
C14 C13 C12 118.7(10) . . ?
C13 C14 C15 120.8(12) . . ?
N3 C15 C14 121.4(11) . . ?
O1 C16 Re1 178.0(8) . . ?
O2 C17 Re1 172.9(8) . . ?
N4 C18 C19 123.4(9) . . ?
C20 C19 C18 119.5(9) . . ?
C21 C20 C19 118.5(8) . . ?
C22 C21 C20 120.1(9) . . ?
C21 C22 N4 122.3(8) . . ?
C21 C22 C23 122.9(8) . . ?
N4 C22 C23 114.7(7) . . ?
N5 C23 C24 119.2(8) . . ?
N5 C23 C22 114.3(7) . . ?
C24 C23 C22 126.5(8) . . ?
C25 C24 C23 119.1(9) . . ?
C24 C25 C26 121.2(8) . . ?
C25 C26 C27 118.1(9) . . ?
N5 C27 C26 119.7(8) . . ?
N5 C27 C28 113.2(7) . . ?
C26 C27 C28 127.1(8) . . ?
N6 C28 C29 121.6(8) . . ?
N6 C28 C27 115.6(7) . . ?
C29 C28 C27 122.8(8) . . ?
C30 C29 C28 119.7(9) . . ?
C29 C30 C31 119.4(8) . . ?
C32 C31 C30 118.4(9) . . ?
N6 C32 C31 123.0(9) . . ?
O4 C34 Re2 175.8(7) . . ?
O4 C34 Re2' 166.1(9) . . ?
Cl3 C35 Cl5 112.7(7) . . ?
Cl3 C35 Cl4 109.1(6) . . ?
Cl5 C35 Cl4 109.7(6) . . ?
Cl7 C36 Cl8 111.1(6) . . ?
Cl7 C36 Cl6 109.2(7) . . ?
Cl8 C36 Cl6 110.6(6) . . ?

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
C5 N1 C1 C2 -2.2(13) . . . . ?
Re1 N1 C1 C2 178.0(7) . . . . ?
N1 C1 C2 C3 0.7(15) . . . . ?
C1 C2 C3 C4 -0.1(16) . . . . ?
C2 C3 C4 C5 1.0(16) . . . . ?
C1 N1 C5 C4 3.1(13) . . . . ?
Re1 N1 C5 C4 -177.1(7) . . . . ?
C1 N1 C5 C6 -177.9(8) . . . . ?
Re1 N1 C5 C6 1.9(9) . . . . ?
C3 C4 C5 N1 -2.6(15) . . . . ?
C3 C4 C5 C6 178.5(9) . . . . ?
C10 N2 C6 C7 4.3(13) . . . . ?
Re1 N2 C6 C7 176.4(7) . . . . ?
C10 N2 C6 C5 -175.9(8) . . . . ?
Re1 N2 C6 C5 -3.8(10) . . . . ?
N1 C5 C6 N2 1.2(11) . . . . ?
C4 C5 C6 N2 -179.9(9) . . . . ?
N1 C5 C6 C7 -179.1(9) . . . . ?
C4 C5 C6 C7 -0.1(15) . . . . ?
N2 C6 C7 C8 -3.3(14) . . . . ?
C5 C6 C7 C8 177.0(9) . . . . ?
C6 C7 C8 C9 0.1(16) . . . . ?
C7 C8 C9 C10 2.3(16) . . . . ?
C6 N2 C10 C9 -1.9(13) . . . . ?
Re1 N2 C10 C9 -174.0(7) . . . . ?
C6 N2 C10 C11 175.0(8) . . . . ?
Re1 N2 C10 C11 2.8(10) . . . . ?
C8 C9 C10 N2 -1.4(15) . . . . ?
C8 C9 C10 C11 -177.9(9) . . . . ?
C15 N3 C11 C12 0.8(12) . . . . ?
Re1 N3 C11 C12 -177.3(7) . . . . ?
C15 N3 C11 C10 -179.5(7) . . . . ?
Re1 N3 C11 C10 2.3(10) . . . . ?
N2 C10 C11 N3 -3.4(11) . . . . ?
C9 C10 C11 N3 173.3(9) . . . . ?
N2 C10 C11 C12 176.3(8) . . . . ?
C9 C10 C11 C12 -7.1(15) . . . . ?
N3 C11 C12 C13 -1.8(14) . . . . ?
C10 C11 C12 C13 178.6(9) . . . . ?
C11 C12 C13 C14 1.4(16) . . . . ?
C12 C13 C14 C15 -0.1(16) . . . . ?
C11 N3 C15 C14 0.5(13) . . . . ?
Re1 N3 C15 C14 178.5(7) . . . . ?
C13 C14 C15 N3 -1.0(15) . . . . ?
C22 N4 C18 C19 0.4(14) . . . . ?
Re2 N4 C18 C19 171.4(7) . . . . ?
Re2' N4 C18 C19 -172.9(7) . . . . ?
N4 C18 C19 C20 -0.2(16) . . . . ?
C18 C19 C20 C21 0.3(15) . . . . ?
C19 C20 C21 C22 -0.7(14) . . . . ?
C20 C21 C22 N4 0.9(14) . . . . ?
C20 C21 C22 C23 -177.0(8) . . . . ?
C18 N4 C22 C21 -0.8(13) . . . . ?
Re2 N4 C22 C21 -172.7(7) . . . . ?
Re2' N4 C22 C21 173.5(7) . . . . ?
C18 N4 C22 C23 177.3(8) . . . . ?
Re2 N4 C22 C23 5.3(9) . . . . ?
Re2' N4 C22 C23 -8.4(9) . . . . ?
C27 N5 C23 C24 1.0(13) . . . . ?
Re2' N5 C23 C24 -163.1(7) . . . . ?
Re2 N5 C23 C24 -177.8(7) . . . . ?
C27 N5 C23 C22 -178.0(7) . . . . ?
Re2' N5 C23 C22 18.0(9) . . . . ?
Re2 N5 C23 C22 3.2(9) . . . . ?
C21 C22 C23 N5 172.5(8) . . . . ?
N4 C22 C23 N5 -5.6(11) . . . . ?
C21 C22 C23 C24 -6.4(14) . . . . ?
N4 C22 C23 C24 175.5(9) . . . . ?
N5 C23 C24 C25 -4.5(14) . . . . ?
C22 C23 C24 C25 174.4(9) . . . . ?
C23 C24 C25 C26 4.0(16) . . . . ?
C24 C25 C26 C27 0.0(16) . . . . ?
C23 N5 C27 C26 3.0(12) . . . . ?
Re2' N5 C27 C26 167.1(7) . . . . ?
Re2 N5 C27 C26 -178.2(6) . . . . ?
C23 N5 C27 C28 -175.6(7) . . . . ?
Re2' N5 C27 C28 -11.5(9) . . . . ?
Re2 N5 C27 C28 3.2(9) . . . . ?
C25 C26 C27 N5 -3.5(14) . . . . ?
C25 C26 C27 C28 174.9(9) . . . . ?
C32 N6 C28 C29 -0.1(13) . . . . ?
Re2' N6 C28 C29 -172.1(7) . . . . ?
Re2 N6 C28 C29 173.8(7) . . . . ?
C32 N6 C28 C27 177.4(8) . . . . ?
Re2' N6 C28 C27 5.4(10) . . . . ?
Re2 N6 C28 C27 -8.7(10) . . . . ?
N5 C27 C28 N6 3.8(11) . . . . ?
C26 C27 C28 N6 -174.7(9) . . . . ?
N5 C27 C28 C29 -178.7(8) . . . . ?
C26 C27 C28 C29 2.8(14) . . . . ?
N6 C28 C29 C30 0.4(14) . . . . ?
C27 C28 C29 C30 -176.9(8) . . . . ?
C28 C29 C30 C31 -0.9(14) . . . . ?
C29 C30 C31 C32 1.1(14) . . . . ?
C28 N6 C32 C31 0.3(14) . . . . ?
Re2' N6 C32 C31 171.3(7) . . . . ?
Re2 N6 C32 C31 -172.8(7) . . . . ?
C30 C31 C32 N6 -0.8(15) . . . . ?

_refine_diff_density_max         1.977
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.194

