# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_eb4262_refinalized2
_database_code_depnum_ccdc_archive 'CCDC 1557653'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2016-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl10 N2 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H76 Cl10 N4 Re2'
_chemical_formula_weight         1291.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl6 N2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP187'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   15.6173(3)
_cell_length_b                   19.3882(4)
_cell_length_c                   16.8316(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.5337(19)
_cell_angle_gamma                90
_cell_volume                     5094.63(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24222
_cell_measurement_temperature    294.75(10)
_cell_measurement_theta_max      32.3570
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.1692
_exptl_crystal_size_mid          0.0887
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            130073
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.941
_diffrn_reflns_theta_min         2.738
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.75(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00   14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6811  -77.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6811  148.0000  -76.2698 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748   77.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748  -38.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748 -178.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748   57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega    3.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748 -127.0000 -132.7745 65

#__ type_ start__ end____ width___ exp.time_
  8 omega  -17.00   10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748  -99.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  -41.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748  -57.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega  -51.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7748  -57.0000  -30.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0240973000
_diffrn_orient_matrix_UB_12      0.0270767000
_diffrn_orient_matrix_UB_13      0.0180256000
_diffrn_orient_matrix_UB_21      -0.0265671000
_diffrn_orient_matrix_UB_22      0.0246094000
_diffrn_orient_matrix_UB_23      -0.0197564000
_diffrn_orient_matrix_UB_31      -0.0279029000
_diffrn_orient_matrix_UB_32      -0.0000817000
_diffrn_orient_matrix_UB_33      0.0325676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14396
_reflns_number_total             18129
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         18129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²+1.9859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,
 H11b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C17(H17a,H17b),
 C18(H18a,H18b), C19(H19a,H19b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b),
  C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C29(H29a,H29b), C30(H30a,
 H30b), C31(H31a,H31b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c), C20(H20a,H20b,
 H20c), C24(H24a,H24b,H24c), C28(H28a,H28b,H28c), C32(H32a,H32b,H32c), C36(H36a,
 H36b,H36c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.17260(2) 0.31441(2) 0.22134(2) 0.01359(3) Uani 1 1 d . . . . .
Re2 Re 0.32500(2) 0.65645(2) 0.29222(2) 0.01345(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15160(5) 0.30680(4) 0.35885(5) 0.02309(18) Uani 1 1 d . . . . .
Cl2 Cl 0.31719(5) 0.28194(4) 0.23891(4) 0.01825(16) Uani 1 1 d . . . . .
Cl3 Cl 0.19680(5) 0.33401(4) 0.08601(4) 0.02086(17) Uani 1 1 d . . . . .
Cl4 Cl 0.03419(5) 0.35842(4) 0.20192(5) 0.02295(17) Uani 1 1 d . . . . .
Cl5 Cl 0.12794(6) 0.20259(4) 0.20078(5) 0.02834(19) Uani 1 1 d . . . . .
Cl6 Cl 0.46237(5) 0.61041(4) 0.31187(5) 0.02131(17) Uani 1 1 d . . . . .
Cl7 Cl 0.29782(5) 0.63600(4) 0.42641(4) 0.01794(16) Uani 1 1 d . . . . .
Cl8 Cl 0.18235(5) 0.69239(4) 0.27218(5) 0.02003(16) Uani 1 1 d . . . . .
Cl9 Cl 0.34500(5) 0.66433(4) 0.15433(4) 0.01950(16) Uani 1 1 d . . . . .
Cl10 Cl 0.37388(6) 0.76710(4) 0.31615(5) 0.02618(19) Uani 1 1 d . . . . .
N1 N 0.21650(16) 0.41954(12) 0.24364(14) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.27751(16) 0.55244(12) 0.27089(14) 0.0130(5) Uani 1 1 d . . . . .
C1 C 0.1908(2) 0.47265(15) 0.19764(18) 0.0160(6) Uani 1 1 d . . . . .
H1 H 0.1511 0.4646 0.1549 0.019 Uiso 1 1 calc R . . . .
C2 C 0.2209(2) 0.53867(16) 0.21129(18) 0.0165(6) Uani 1 1 d . . . . .
H2 H 0.2013 0.5752 0.1779 0.020 Uiso 1 1 calc R . . . .
C3 C 0.30318(19) 0.49952(15) 0.31705(18) 0.0153(6) Uani 1 1 d . . . . .
H3 H 0.3432 0.5074 0.3596 0.018 Uiso 1 1 calc R . . . .
C4 C 0.2722(2) 0.43366(15) 0.30365(18) 0.0153(6) Uani 1 1 d . . . . .
H4 H 0.2909 0.3973 0.3378 0.018 Uiso 1 1 calc R . . . .
N3 N 0.42641(16) 0.22669(12) 0.46914(14) 0.0134(5) Uani 1 1 d . . . . .
C5 C 0.3917(2) 0.27343(15) 0.53344(18) 0.0174(7) Uani 1 1 d . . . . .
H5A H 0.3536 0.2458 0.5672 0.021 Uiso 1 1 calc R . . . .
H5B H 0.4403 0.2895 0.5675 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3422(2) 0.33616(16) 0.50328(19) 0.0206(7) Uani 1 1 d . . . . .
H6A H 0.2924 0.3210 0.4701 0.025 Uiso 1 1 calc R . . . .
H6B H 0.3796 0.3647 0.4699 0.025 Uiso 1 1 calc R . . . .
C7 C 0.3114(3) 0.37893(19) 0.5727(2) 0.0318(9) Uani 1 1 d . . . . .
H7A H 0.2724 0.3507 0.6048 0.038 Uiso 1 1 calc R . . . .
H7B H 0.3611 0.3920 0.6071 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2649(3) 0.4438(2) 0.5451(2) 0.0499(13) Uani 1 1 d . . . . .
H8A H 0.2155 0.4311 0.5111 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.3039 0.4728 0.5150 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.2452 0.4694 0.5914 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.4855(2) 0.17373(15) 0.50899(18) 0.0157(6) Uani 1 1 d . . . . .
H9A H 0.5301 0.1984 0.5407 0.019 Uiso 1 1 calc R . . . .
H9B H 0.5147 0.1474 0.4672 0.019 Uiso 1 1 calc R . . . .
C10 C 0.4403(2) 0.12305(16) 0.56308(19) 0.0208(7) Uani 1 1 d . . . . .
H10A H 0.4133 0.1489 0.6066 0.025 Uiso 1 1 calc R . . . .
H10B H 0.3944 0.0991 0.5322 0.025 Uiso 1 1 calc R . . . .
C11 C 0.5013(2) 0.07002(16) 0.59847(19) 0.0207(7) Uani 1 1 d . . . . .
H11A H 0.5444 0.0933 0.6333 0.025 Uiso 1 1 calc R . . . .
H11B H 0.5319 0.0466 0.5553 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4528(2) 0.01688(17) 0.6464(2) 0.0279(8) Uani 1 1 d . . . . .
H12A H 0.4133 -0.0086 0.6110 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.4203 0.0404 0.6874 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.4936 -0.0153 0.6717 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.47700(19) 0.26757(15) 0.40888(17) 0.0142(6) Uani 1 1 d . . . . .
H13A H 0.5014 0.2348 0.3704 0.017 Uiso 1 1 calc R . . . .
H13B H 0.4369 0.2981 0.3790 0.017 Uiso 1 1 calc R . . . .
C14 C 0.5492(2) 0.31133(16) 0.44381(18) 0.0188(7) Uani 1 1 d . . . . .
H14A H 0.5952 0.2809 0.4652 0.023 Uiso 1 1 calc R . . . .
H14B H 0.5275 0.3391 0.4883 0.023 Uiso 1 1 calc R . . . .
C15 C 0.5859(2) 0.35932(16) 0.38122(19) 0.0199(7) Uani 1 1 d . . . . .
H15A H 0.6382 0.3815 0.4039 0.024 Uiso 1 1 calc R . . . .
H15B H 0.6031 0.3313 0.3352 0.024 Uiso 1 1 calc R . . . .
C16 C 0.5249(3) 0.4151(2) 0.3520(3) 0.0536(14) Uani 1 1 d . . . . .
H16A H 0.5544 0.4457 0.3155 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.5051 0.4418 0.3974 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.4756 0.3939 0.3243 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.3517(2) 0.19133(15) 0.42525(18) 0.0159(6) Uani 1 1 d . . . . .
H17A H 0.3130 0.1721 0.4652 0.019 Uiso 1 1 calc R . . . .
H17B H 0.3192 0.2268 0.3948 0.019 Uiso 1 1 calc R . . . .
C18 C 0.3752(2) 0.13398(16) 0.36855(19) 0.0181(7) Uani 1 1 d . . . . .
H18A H 0.4091 0.0983 0.3974 0.022 Uiso 1 1 calc R . . . .
H18B H 0.4105 0.1527 0.3256 0.022 Uiso 1 1 calc R . . . .
C19 C 0.2939(2) 0.10215(16) 0.33316(19) 0.0211(7) Uani 1 1 d . . . . .
H19A H 0.2620 0.1376 0.3021 0.025 Uiso 1 1 calc R . . . .
H19B H 0.2570 0.0868 0.3768 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3122(2) 0.04072(17) 0.2793(2) 0.0260(8) Uani 1 1 d . . . . .
H20A H 0.3502 0.0552 0.2370 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.2583 0.0236 0.2556 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.3398 0.0040 0.3107 0.039 Uiso 1 1 calc GR . . . .
N4 N 0.08725(16) 0.74709(12) 0.02115(14) 0.0128(5) Uani 1 1 d . . . . .
C21 C 0.00768(19) 0.70194(15) 0.02639(18) 0.0155(6) Uani 1 1 d . . . . .
H21A H -0.0404 0.7309 0.0441 0.019 Uiso 1 1 calc R . . . .
H21B H -0.0076 0.6847 -0.0275 0.019 Uiso 1 1 calc R . . . .
C22 C 0.0171(2) 0.64044(16) 0.0824(2) 0.0233(7) Uani 1 1 d . . . . .
H22A H 0.0618 0.6090 0.0628 0.028 Uiso 1 1 calc R . . . .
H22B H 0.0355 0.6567 0.1359 0.028 Uiso 1 1 calc R . . . .
C23 C -0.0668(2) 0.60181(17) 0.0877(2) 0.0270(8) Uani 1 1 d . . . . .
H23A H -0.0848 0.5855 0.0340 0.032 Uiso 1 1 calc R . . . .
H23B H -0.1114 0.6336 0.1067 0.032 Uiso 1 1 calc R . . . .
C24 C -0.0593(3) 0.54027(19) 0.1436(2) 0.0386(10) Uani 1 1 d . . . . .
H24A H -0.0202 0.5061 0.1216 0.058 Uiso 1 1 calc GR . . . .
H24B H -0.1159 0.5194 0.1497 0.058 Uiso 1 1 calc GR . . . .
H24C H -0.0370 0.5557 0.1956 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.16659(19) 0.70437(14) 0.00398(18) 0.0144(6) Uani 1 1 d . . . . .
H25A H 0.1796 0.6747 0.0506 0.017 Uiso 1 1 calc R . . . .
H25B H 0.2156 0.7361 -0.0022 0.017 Uiso 1 1 calc R . . . .
C26 C 0.1595(2) 0.65868(16) -0.06963(18) 0.0206(7) Uani 1 1 d . . . . .
H26A H 0.1543 0.6880 -0.1177 0.025 Uiso 1 1 calc R . . . .
H26B H 0.1073 0.6299 -0.0670 0.025 Uiso 1 1 calc R . . . .
C27 C 0.2385(2) 0.61189(16) -0.0756(2) 0.0240(8) Uani 1 1 d . . . . .
H27A H 0.2388 0.5915 -0.1296 0.029 Uiso 1 1 calc R . . . .
H27B H 0.2906 0.6406 -0.0690 0.029 Uiso 1 1 calc R . . . .
C28 C 0.2429(2) 0.55378(16) -0.0149(2) 0.0262(8) Uani 1 1 d . . . . .
H28A H 0.2903 0.5228 -0.0273 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.1889 0.5280 -0.0168 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.2523 0.5732 0.0384 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.0734(2) 0.79905(14) -0.04654(17) 0.0143(6) Uani 1 1 d . . . . .
H29A H 0.1282 0.8234 -0.0547 0.017 Uiso 1 1 calc R . . . .
H29B H 0.0595 0.7731 -0.0958 0.017 Uiso 1 1 calc R . . . .
C30 C 0.0039(2) 0.85284(15) -0.03507(18) 0.0184(7) Uani 1 1 d . . . . .
H30A H 0.0123 0.8755 0.0172 0.022 Uiso 1 1 calc R . . . .
H30B H -0.0530 0.8303 -0.0363 0.022 Uiso 1 1 calc R . . . .
C31 C 0.0079(2) 0.90719(16) -0.10208(19) 0.0204(7) Uani 1 1 d . . . . .
H31A H 0.0159 0.8831 -0.1532 0.024 Uiso 1 1 calc R . . . .
H31B H -0.0476 0.9317 -0.1058 0.024 Uiso 1 1 calc R . . . .
C32 C 0.0792(2) 0.96008(17) -0.0905(2) 0.0275(8) Uani 1 1 d . . . . .
H32A H 0.0769 0.9932 -0.1344 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.1347 0.9366 -0.0894 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.0717 0.9845 -0.0401 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.1006(2) 0.78348(15) 0.10052(17) 0.0144(6) Uani 1 1 d . . . . .
H33A H 0.0496 0.8123 0.1102 0.017 Uiso 1 1 calc R . . . .
H33B H 0.1039 0.7481 0.1429 0.017 Uiso 1 1 calc R . . . .
C34 C 0.1794(2) 0.82872(15) 0.10812(19) 0.0190(7) Uani 1 1 d . . . . .
H34A H 0.1842 0.8572 0.0596 0.023 Uiso 1 1 calc R . . . .
H34B H 0.2311 0.7993 0.1129 0.023 Uiso 1 1 calc R . . . .
C35 C 0.1750(2) 0.87588(16) 0.18094(19) 0.0211(7) Uani 1 1 d . . . . .
H35A H 0.1576 0.8483 0.2273 0.025 Uiso 1 1 calc R . . . .
H35B H 0.2326 0.8950 0.1931 0.025 Uiso 1 1 calc R . . . .
C36 C 0.1123(2) 0.93459(16) 0.1682(2) 0.0255(8) Uani 1 1 d . . . . .
H36A H 0.1255 0.9590 0.1190 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.1169 0.9666 0.2131 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.0539 0.9162 0.1641 0.038 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3509(8) . ?
Re1 Cl2 2.3552(8) . ?
Re1 Cl3 2.3498(7) . ?
Re1 Cl4 2.3387(8) . ?
Re1 Cl5 2.3006(8) . ?
Re1 N1 2.180(2) . ?
Re2 Cl6 2.3390(8) . ?
Re2 Cl7 2.3431(7) . ?
Re2 Cl8 2.3500(8) . ?
Re2 Cl9 2.3551(7) . ?
Re2 Cl10 2.3089(8) . ?
Re2 N2 2.175(2) . ?
N1 C1 1.343(4) . ?
N1 C4 1.344(4) . ?
N2 C2 1.346(4) . ?
N2 C3 1.342(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
N3 C5 1.523(4) . ?
N3 C9 1.524(4) . ?
N3 C13 1.525(3) . ?
N3 C17 1.526(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.516(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.519(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N4 C21 1.525(4) . ?
N4 C25 1.524(4) . ?
N4 C29 1.532(4) . ?
N4 C33 1.520(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.537(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.546(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl2 91.04(3) . . ?
Cl3 Re1 Cl1 174.13(3) . . ?
Cl3 Re1 Cl2 89.22(3) . . ?
Cl4 Re1 Cl1 90.44(3) . . ?
Cl4 Re1 Cl2 174.00(3) . . ?
Cl4 Re1 Cl3 88.71(3) . . ?
Cl5 Re1 Cl1 92.25(3) . . ?
Cl5 Re1 Cl2 93.03(3) . . ?
Cl5 Re1 Cl3 93.59(3) . . ?
Cl5 Re1 Cl4 92.72(3) . . ?
N1 Re1 Cl1 86.59(6) . . ?
N1 Re1 Cl2 86.12(7) . . ?
N1 Re1 Cl3 87.58(6) . . ?
N1 Re1 Cl4 88.17(7) . . ?
N1 Re1 Cl5 178.55(7) . . ?
Cl6 Re2 Cl7 89.33(3) . . ?
Cl6 Re2 Cl8 174.81(3) . . ?
Cl6 Re2 Cl9 91.08(3) . . ?
Cl7 Re2 Cl8 89.60(3) . . ?
Cl7 Re2 Cl9 173.30(3) . . ?
Cl8 Re2 Cl9 89.40(3) . . ?
Cl10 Re2 Cl6 91.84(3) . . ?
Cl10 Re2 Cl7 93.25(3) . . ?
Cl10 Re2 Cl8 93.29(3) . . ?
Cl10 Re2 Cl9 93.42(3) . . ?
N2 Re2 Cl6 88.68(7) . . ?
N2 Re2 Cl7 86.13(6) . . ?
N2 Re2 Cl8 86.19(7) . . ?
N2 Re2 Cl9 87.20(6) . . ?
N2 Re2 Cl10 179.18(7) . . ?
C1 N1 Re1 122.0(2) . . ?
C1 N1 C4 117.0(3) . . ?
C4 N1 Re1 120.9(2) . . ?
C2 N2 Re2 121.4(2) . . ?
C3 N2 Re2 121.2(2) . . ?
C3 N2 C2 117.4(3) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
N2 C2 C1 121.5(3) . . ?
N2 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N2 C3 H3 119.5 . . ?
N2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
N1 C4 C3 121.8(3) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C5 N3 C9 108.1(2) . . ?
C5 N3 C13 111.4(2) . . ?
C5 N3 C17 109.2(2) . . ?
C9 N3 C13 108.9(2) . . ?
C9 N3 C17 110.9(2) . . ?
C13 N3 C17 108.3(2) . . ?
N3 C5 H5A 108.5 . . ?
N3 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 N3 115.2(2) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C5 C6 C7 110.4(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 112.0(3) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
N3 C9 C10 114.4(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.5(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N3 115.2(2) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.2(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.4(3) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 108.3 . . ?
N3 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N3 116.1(2) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.4(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.4(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N4 C29 108.8(2) . . ?
C25 N4 C21 111.5(2) . . ?
C25 N4 C29 108.4(2) . . ?
C33 N4 C21 108.0(2) . . ?
C33 N4 C25 109.0(2) . . ?
C33 N4 C29 111.2(2) . . ?
N4 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 N4 114.8(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.7(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C22 C23 C24 111.8(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 108.4 . . ?
N4 C25 H25B 108.4 . . ?
N4 C25 C26 115.3(3) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.8(3) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.5(3) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 108.2 . . ?
N4 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 N4 116.3(2) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C31 109.4(2) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.2(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 108.3 . . ?
N4 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N4 115.8(2) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.0(2) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.2(3) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
Re1 N1 C1 C2 -178.3(2) . . . . ?
Re1 N1 C4 C3 177.7(2) . . . . ?
Re2 N2 C2 C1 179.9(2) . . . . ?
Re2 N2 C3 C4 179.4(2) . . . . ?
N1 C1 C2 N2 0.3(5) . . . . ?
N2 C3 C4 N1 1.0(4) . . . . ?
C1 N1 C4 C3 -1.1(4) . . . . ?
C2 N2 C3 C4 -0.2(4) . . . . ?
C3 N2 C2 C1 -0.5(4) . . . . ?
C4 N1 C1 C2 0.4(4) . . . . ?
N3 C5 C6 C7 -179.6(3) . . . . ?
N3 C9 C10 C11 177.8(3) . . . . ?
N3 C13 C14 C15 -170.3(2) . . . . ?
N3 C17 C18 C19 177.2(2) . . . . ?
C5 N3 C9 C10 66.3(3) . . . . ?
C5 N3 C13 C14 54.6(3) . . . . ?
C5 N3 C17 C18 -170.1(2) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C9 N3 C5 C6 171.1(3) . . . . ?
C9 N3 C13 C14 -64.6(3) . . . . ?
C9 N3 C17 C18 -51.1(3) . . . . ?
C9 C10 C11 C12 -175.3(3) . . . . ?
C13 N3 C5 C6 51.4(4) . . . . ?
C13 N3 C9 C10 -172.6(3) . . . . ?
C13 N3 C17 C18 68.4(3) . . . . ?
C13 C14 C15 C16 67.1(4) . . . . ?
C17 N3 C5 C6 -68.2(3) . . . . ?
C17 N3 C9 C10 -53.4(3) . . . . ?
C17 N3 C13 C14 174.7(2) . . . . ?
C17 C18 C19 C20 -176.3(3) . . . . ?
N4 C21 C22 C23 176.2(3) . . . . ?
N4 C25 C26 C27 -173.3(2) . . . . ?
N4 C29 C30 C31 171.4(3) . . . . ?
N4 C33 C34 C35 166.1(3) . . . . ?
C21 N4 C25 C26 54.7(3) . . . . ?
C21 N4 C29 C30 66.2(3) . . . . ?
C21 N4 C33 C34 177.5(3) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C25 N4 C21 C22 51.4(3) . . . . ?
C25 N4 C29 C30 -172.4(3) . . . . ?
C25 N4 C33 C34 56.2(3) . . . . ?
C25 C26 C27 C28 71.9(4) . . . . ?
C29 N4 C21 C22 170.8(2) . . . . ?
C29 N4 C25 C26 -65.0(3) . . . . ?
C29 N4 C33 C34 -63.3(3) . . . . ?
C29 C30 C31 C32 -78.0(3) . . . . ?
C33 N4 C21 C22 -68.4(3) . . . . ?
C33 N4 C25 C26 173.9(2) . . . . ?
C33 N4 C29 C30 -52.6(3) . . . . ?
C33 C34 C35 C36 -74.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 0 21 0.0781 -10.7520 0.3618 21.0103 0.1294 -0.1205 0.9842
15 2 17 0.0299 14.5865 2.0095 17.2717 0.7172 -0.6793 0.1553
-16 -2 -16 0.0263 -16.1953 -2.0310 -15.5143 -0.7249 0.6868 -0.0532
-14 -1 18 0.0837 -14.2851 -1.2434 18.4275 -0.0457 -0.0151 0.9988
-8 -25 -5 0.0230 -8.2106 -24.5759 -5.1835 -0.9567 -0.2843 0.0623
14 -1 -19 0.0787 13.6994 -0.7462 -18.9536 -0.0317 -0.0079 -0.9995
8 25 5 0.0263 8.0906 24.5880 5.3532 0.9572 0.2844 -0.0534
-5 5 -1 0.0622 -5.0000 5.0000 -1.0000 -0.0031 0.2756 0.1065
3 -5 2 0.0426 3.0000 -5.0000 2.0000 -0.0270 -0.2423 -0.0182

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

data_eb15001_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1557651'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2016-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H3 Br10 N3 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C35 H75 Br10 N5 Re2'
_chemical_formula_weight         1737.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C3 H3 Br6 N3 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP211-DCM'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.7287(5)
_cell_length_b                   11.12035(19)
_cell_length_c                   20.8616(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.371(2)
_cell_angle_gamma                90
_cell_volume                     5224.26(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21979
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.8400
_cell_measurement_theta_min      3.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.308
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.2064
_exptl_crystal_size_mid          0.1075
_exptl_crystal_size_min          0.0769
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.081
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   59.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   38.0000  -30.0000 190

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00    9.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000   90.0000 190

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   27.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   27.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -83.00   13.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000 -180.0000 192

#__ type_ start__ end____ width___ exp.time_
  6 omega  -92.00   24.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -19.0000  -30.0000 232

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   27.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -86.00    9.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000 -180.0000 190

#__ type_ start__ end____ width___ exp.time_
  9 omega  -56.00   41.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -57.0000  -60.0000 194

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350 -178.0000  120.0000 132

#__ type_ start__ end____ width___ exp.time_
 11 omega  -86.00  -61.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00  100.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350 -178.0000 -120.0000 132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0301293000
_diffrn_orient_matrix_UB_12      -0.0076134000
_diffrn_orient_matrix_UB_13      -0.0198950000
_diffrn_orient_matrix_UB_21      0.0074836000
_diffrn_orient_matrix_UB_22      0.0138081000
_diffrn_orient_matrix_UB_23      -0.0295050000
_diffrn_orient_matrix_UB_31      0.0053868000
_diffrn_orient_matrix_UB_32      -0.0617880000
_diffrn_orient_matrix_UB_33      -0.0041486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7101
_reflns_number_total             7965
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+8.1642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b),
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b),
  C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C14(H14a,H14b,H14c), C18(H18a,H18b,H18c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.15798(2) 0.54755(2) 0.35524(2) 0.01065(3) Uani 1 1 d . . . . .
Br2 Br 0.23486(2) 0.38746(2) 0.37794(2) 0.01900(7) Uani 1 1 d . . . . .
Br3 Br 0.11104(2) 0.44376(3) 0.43091(2) 0.02123(7) Uani 1 1 d . . . . .
Br4 Br 0.08521(2) 0.71611(2) 0.34039(2) 0.01904(7) Uani 1 1 d . . . . .
Br5 Br 0.21356(2) 0.66556(2) 0.29338(2) 0.01647(6) Uani 1 1 d . . . . .
Br1 Br 0.09496(2) 0.44999(2) 0.25231(2) 0.01898(6) Uani 1 1 d . . . . .
N1 N 0.21566(10) 0.64183(19) 0.44540(11) 0.0115(5) Uani 1 1 d . . . . .
N2 N 0.2500 0.8260(3) 0.5000 0.0148(7) Uani 1 2 d S T P . .
C1 C 0.21896(12) 0.7630(2) 0.44716(15) 0.0153(6) Uani 1 1 d . . . . .
H1 H 0.1979 0.8049 0.4084 0.018 Uiso 1 1 calc R . . . .
C2 C 0.2500 0.5842(3) 0.5000 0.0129(8) Uani 1 2 d S T P . .
H2 H 0.2500 0.5006 0.5000 0.015 Uiso 1 2 calc RS T P . .
N3 N 0.10864(10) 1.05152(19) 0.21332(12) 0.0114(5) Uani 1 1 d . . . . .
C3 C 0.11923(12) 0.9324(2) 0.18265(15) 0.0147(6) Uani 1 1 d . . . . .
H3A H 0.1464 0.9470 0.1571 0.018 Uiso 1 1 calc R . . . .
H3B H 0.1390 0.8783 0.2193 0.018 Uiso 1 1 calc R . . . .
C4 C 0.06494(13) 0.8685(3) 0.13670(16) 0.0200(6) Uani 1 1 d . . . . .
H4A H 0.0439 0.9212 0.0999 0.024 Uiso 1 1 calc R . . . .
H4B H 0.0383 0.8474 0.1619 0.024 Uiso 1 1 calc R . . . .
C5 C 0.08466(14) 0.7544(3) 0.10835(15) 0.0198(6) Uani 1 1 d . . . . .
H5A H 0.1090 0.7063 0.1457 0.024 Uiso 1 1 calc R . . . .
H5B H 0.0498 0.7074 0.0850 0.024 Uiso 1 1 calc R . . . .
C6 C 0.11983(14) 0.7794(3) 0.05962(16) 0.0231(7) Uani 1 1 d . . . . .
H6A H 0.0988 0.8369 0.0263 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.1246 0.7060 0.0376 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.1582 0.8110 0.0843 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.07726(13) 1.0269(2) 0.26566(14) 0.0147(6) Uani 1 1 d . . . . .
H7A H 0.0387 0.9917 0.2429 0.018 Uiso 1 1 calc R . . . .
H7B H 0.1002 0.9681 0.2976 0.018 Uiso 1 1 calc R . . . .
C8 C 0.06828(13) 1.1373(3) 0.30469(14) 0.0164(6) Uani 1 1 d . . . . .
H8A H 0.0367 1.1865 0.2757 0.020 Uiso 1 1 calc R . . . .
H8B H 0.1044 1.1849 0.3180 0.020 Uiso 1 1 calc R . . . .
C9 C 0.05243(14) 1.1011(3) 0.36771(15) 0.0189(6) Uani 1 1 d . . . . .
H9A H 0.0367 1.1709 0.3842 0.023 Uiso 1 1 calc R . . . .
H9B H 0.0213 1.0410 0.3551 0.023 Uiso 1 1 calc R . . . .
C10 C 0.10419(15) 1.0513(3) 0.42470(15) 0.0247(7) Uani 1 1 d . . . . .
H10A H 0.1189 0.9798 0.4096 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.0911 1.0323 0.4626 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.1353 1.1103 0.4379 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.16890(12) 1.1091(2) 0.24586(14) 0.0128(5) Uani 1 1 d . . . . .
H11A H 0.1629 1.1912 0.2581 0.015 Uiso 1 1 calc R . . . .
H11B H 0.1898 1.1124 0.2128 0.015 Uiso 1 1 calc R . . . .
C12 C 0.20786(12) 1.0446(2) 0.30833(14) 0.0154(6) Uani 1 1 d . . . . .
H12A H 0.2056 0.9585 0.3003 0.018 Uiso 1 1 calc R . . . .
H12B H 0.1934 1.0609 0.3461 0.018 Uiso 1 1 calc R . . . .
C13 C 0.27217(13) 1.0854(3) 0.32601(15) 0.0174(6) Uani 1 1 d . . . . .
H13A H 0.2870 1.0673 0.2888 0.021 Uiso 1 1 calc R . . . .
H13B H 0.2744 1.1717 0.3330 0.021 Uiso 1 1 calc R . . . .
C14 C 0.31031(16) 1.0231(4) 0.3891(2) 0.0426(10) Uani 1 1 d . . . . .
H14A H 0.3069 0.9376 0.3828 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.2973 1.0455 0.4266 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.3510 1.0466 0.3980 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.07013(12) 1.1355(2) 0.16018(14) 0.0138(6) Uani 1 1 d . . . . .
H15A H 0.0644 1.2092 0.1822 0.017 Uiso 1 1 calc R . . . .
H15B H 0.0315 1.0985 0.1408 0.017 Uiso 1 1 calc R . . . .
C16 C 0.09452(13) 1.1681(3) 0.10300(14) 0.0178(6) Uani 1 1 d . . . . .
H16A H 0.1081 1.0957 0.0865 0.021 Uiso 1 1 calc R . . . .
H16B H 0.1282 1.2216 0.1199 0.021 Uiso 1 1 calc R . . . .
C17 C 0.04705(14) 1.2292(3) 0.04510(14) 0.0203(6) Uani 1 1 d . . . . .
H17A H 0.0147 1.1729 0.0267 0.024 Uiso 1 1 calc R . . . .
H17B H 0.0640 1.2478 0.0096 0.024 Uiso 1 1 calc R . . . .
C18 C 0.02183(13) 1.3446(3) 0.06502(15) 0.0196(6) Uani 1 1 d . . . . .
H18A H -0.0045 1.3820 0.0253 0.029 Uiso 1 1 calc GR . . . .
H18B H 0.0538 1.3986 0.0865 0.029 Uiso 1 1 calc GR . . . .
H18C H 0.0003 1.3257 0.0958 0.029 Uiso 1 1 calc GR . . . .


_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 Br2 2.4852(3) . ?
Re1 Br3 2.4846(3) . ?
Re1 Br4 2.5009(3) . ?
Re1 Br5 2.4898(3) . ?
Re1 Br1 2.4495(3) . ?
Re1 N1 2.211(2) . ?
N1 C1 1.350(3) . ?
N1 C2 1.337(3) . ?
N2 C1 1.318(3) 2_556 ?
N2 C1 1.318(3) . ?
C1 H1 0.9300 . ?
C2 N1 1.337(3) 2_556 ?
C2 H2 0.9300 . ?
N3 C3 1.526(3) . ?
N3 C7 1.528(3) . ?
N3 C11 1.518(3) . ?
N3 C15 1.516(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.534(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.530(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.525(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.531(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.519(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.524(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.528(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Re1 Br4 175.709(11) . . ?
Br2 Re1 Br5 89.968(10) . . ?
Br3 Re1 Br2 89.732(11) . . ?
Br3 Re1 Br4 89.803(11) . . ?
Br3 Re1 Br5 172.256(11) . . ?
Br5 Re1 Br4 89.919(10) . . ?
Br1 Re1 Br2 93.348(11) . . ?
Br1 Re1 Br3 94.543(11) . . ?
Br1 Re1 Br4 90.941(11) . . ?
Br1 Re1 Br5 93.199(10) . . ?
N1 Re1 Br2 87.55(6) . . ?
N1 Re1 Br3 87.77(6) . . ?
N1 Re1 Br4 88.17(6) . . ?
N1 Re1 Br5 84.49(6) . . ?
N1 Re1 Br1 177.52(6) . . ?
C1 N1 Re1 120.78(19) . . ?
C2 N1 Re1 123.06(19) . . ?
C2 N1 C1 116.1(3) . . ?
C1 N2 C1 115.8(3) 2_556 . ?
N1 C1 H1 117.8 . . ?
N2 C1 N1 124.5(3) . . ?
N2 C1 H1 117.8 . . ?
N1 C2 N1 122.7(3) 2_556 . ?
N1 C2 H2 118.6 2_556 . ?
N1 C2 H2 118.6 . . ?
C3 N3 C7 109.0(2) . . ?
C11 N3 C3 107.3(2) . . ?
C11 N3 C7 111.0(2) . . ?
C15 N3 C3 111.7(2) . . ?
C15 N3 C7 108.4(2) . . ?
C15 N3 C11 109.4(2) . . ?
N3 C3 H3A 108.1 . . ?
N3 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 N3 116.9(2) . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C3 C4 C5 109.2(2) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.7(2) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 108.6 . . ?
N3 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N3 114.8(2) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.3(2) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
N3 C11 C12 114.7(2) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(2) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.7(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 108.4 . . ?
N3 C15 H15B 108.4 . . ?
N3 C15 C16 115.4(2) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.9(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.4(2) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Re1 N1 C1 N2 176.65(16) . . . . ?
Re1 N1 C2 N1 -179.35(18) . . . 2_556 ?
C1 N1 C2 N1 2.26(16) . . . 2_556 ?
C1 N2 C1 N1 2.59(19) 2_556 . . . ?
C2 N1 C1 N2 -4.9(4) . . . . ?
N3 C3 C4 C5 177.4(2) . . . . ?
N3 C7 C8 C9 -164.7(2) . . . . ?
N3 C11 C12 C13 164.1(2) . . . . ?
N3 C15 C16 C17 167.5(2) . . . . ?
C3 N3 C7 C8 175.3(2) . . . . ?
C3 N3 C11 C12 -69.1(3) . . . . ?
C3 N3 C15 C16 -58.9(3) . . . . ?
C3 C4 C5 C6 -67.6(3) . . . . ?
C7 N3 C3 C4 70.0(3) . . . . ?
C7 N3 C11 C12 50.0(3) . . . . ?
C7 N3 C15 C16 -179.0(2) . . . . ?
C7 C8 C9 C10 73.7(3) . . . . ?
C11 N3 C3 C4 -169.6(2) . . . . ?
C11 N3 C7 C8 57.3(3) . . . . ?
C11 N3 C15 C16 59.8(3) . . . . ?
C11 C12 C13 C14 178.6(3) . . . . ?
C15 N3 C3 C4 -49.7(3) . . . . ?
C15 N3 C7 C8 -63.0(3) . . . . ?
C15 N3 C11 C12 169.6(2) . . . . ?
C15 C16 C17 C18 58.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 -15 -7 0.0871 -2.8365 -14.9235 -7.4506 0.3473 -0.0075 0.9377
-29 0 -6 0.0313 -28.6185 -0.2161 -6.4976 0.9932 -0.0254 -0.1139
3 15 7 0.0835 2.6876 14.9411 7.4253 -0.3425 0.0073 -0.9395
29 -1 6 0.0415 28.7977 -0.6074 6.1616 -0.9856 0.0253 0.1671
-9 0 29 0.0399 -8.5097 0.0923 29.3549 -0.3283 -0.9285 -0.1733
-9 14 14 0.0835 -9.2602 13.5324 14.3629 -0.1098 -0.3062 -0.9456
8 2 -29 0.0328 7.7781 1.6802 -29.1410 0.3326 0.9412 0.0590

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

data_eb4159
_database_code_depnum_ccdc_archive 'CCDC 1557652'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Br10 N2 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H76 Br10 N4 Re2'
_chemical_formula_weight         1736.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Br6 N2 Re'
_chemical_oxdiff_usercomment     '@ 170 K AHP153'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.5547(3)
_cell_length_b                   15.1382(2)
_cell_length_c                   21.5926(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.122(2)
_cell_angle_gamma                90
_cell_volume                     5411.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1180
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.882
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.3389.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0100
-1 0 0 0.0312
5 0 -1 0.0115
0 -3 5 0.1485
0 3 5 0.2097
0 4 -5 0.2836
0 0 -1 0.0970

_exptl_crystal_size_max          0.695
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 0.0003 0.9994 -0.0189 -0.0257 -0.0076
-0.9995 0.0003 -0.0009 -0.0347 0.0250 0.0024
4.9972 -0.0017 -0.9948 0.1923 -0.0992 -0.0043
0.0032 -2.9961 4.9961 -0.0816 -0.0977 -0.1745
-0.0013 2.9988 4.9978 -0.1078 -0.1595 0.0984
-0.0039 3.9952 -4.9958 0.0772 0.0874 0.2200
-0.0002 -0.0003 -0.9994 0.0189 0.0257 0.0076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94121
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.161
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  25.00   0.50   13.00    --  -17.08 -99.00   0.00  100
  2  ω    -37.00  52.00   0.50   13.00    --  -17.08  57.00   0.00  178
  3  ω    -86.00   4.00   0.50   13.00    --  -17.08 -57.00-120.00  180
  4  ω    -93.00 -34.00   0.50   13.00    --  -17.08-179.00 -60.00  118
  5  ω    -25.00  62.00   0.50   13.00    --   19.73 -99.00 150.00  174
  6  ω    -10.00  90.00   0.50   13.00    --   19.73  77.00-150.00  200
  7  ω     -6.00  92.00   0.50   13.00    --   19.73  37.00   0.00  196
  8  ω    -25.00  25.00   0.50   13.00    --  -17.08 -99.00  60.00  100
  9  ω    -90.00  26.00   0.50   13.00    --  -17.08   0.00 -30.00  232
 10  ω    -53.00  46.00   0.50   13.00    --   19.73 -37.00-150.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0347173000
_diffrn_orient_matrix_UB_12      -0.0043410000
_diffrn_orient_matrix_UB_13      -0.0189486000
_diffrn_orient_matrix_UB_21      -0.0249754000
_diffrn_orient_matrix_UB_22      -0.0103102000
_diffrn_orient_matrix_UB_23      -0.0257271000
_diffrn_orient_matrix_UB_31      -0.0023560000
_diffrn_orient_matrix_UB_32      0.0455133000
_diffrn_orient_matrix_UB_33      -0.0076305000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                18840
_reflns_number_total             25646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
 Flack x determined using 6895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         25646
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N7, C52, C55, C57, C48, C56, C43, C51, C44, C47, C49, C45, C53, C46, C50, C54,
  C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, C39, C35, C41, C40, C36, C31, C32, C27, C38, C37, C42, C28, C33, C34, C30,
  C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C69, C71, C64, C59, C67, C60, C68, C61, C63, C73, C65, C72, C74, C62, C66,
  C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C10, H10A, H10B, C17, H17A, H17B, C11, H11A, H11B, C13, H13A, H13B, C9,
 H9A, H9B, C21, H21A, H21B, C16, H16A, H16B, H16C, C14, H14A, H14B, C12, H12A,
 H12B, H12C, C22, C18, H18A, H18B, C19, H19A, H19B, C15, H15A, H15B, C20, H20A,
 H20B, H20C, C24, C23, C26, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H22C)=Sof(H22D)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C22(H22C,H22D), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C66(H66A,H66B,
 H66C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re -0.56208(3) -0.25823(3) 0.05915(2) 0.02117(11) Uani 1 1 d . . . . .
Re2 Re -0.19440(3) -0.25046(3) 0.08401(2) 0.02326(11) Uani 1 1 d . . . . .
Br9 Br -0.26820(8) -0.19484(8) 0.17624(5) 0.0335(3) Uani 1 1 d . . . . .
Br15 Br -0.15751(8) -0.38544(8) 0.14547(6) 0.0372(3) Uani 1 1 d . . . . .
Br17 Br -0.12815(8) -0.31060(8) -0.01131(5) 0.0372(3) Uani 1 1 d . . . . .
Br18 Br -0.24937(8) -0.12600(8) 0.02253(6) 0.0394(3) Uani 1 1 d . . . . .
Br19 Br -0.49336(8) -0.12736(8) 0.01347(6) 0.0413(3) Uani 1 1 d . . . . .
Br20 Br -0.61636(9) -0.39649(8) 0.10553(6) 0.0416(3) Uani 1 1 d . . . . .
Br22 Br -0.69176(8) -0.17864(8) 0.06614(6) 0.0361(3) Uani 1 1 d . . . . .
Br23 Br -0.51798(8) -0.21159(8) 0.16495(5) 0.0395(3) Uani 1 1 d . . . . .
Br24 Br -0.59556(9) -0.31412(8) -0.04566(6) 0.0422(3) Uani 1 1 d . . . . .
Br25 Br -0.06990(8) -0.17361(9) 0.11301(5) 0.0398(3) Uani 1 1 d . . . . .
N1 N -0.4462(5) -0.3272(5) 0.0486(3) 0.0163(19) Uani 1 1 d . . . . .
N2 N -0.3051(6) -0.3221(5) 0.0564(4) 0.020(2) Uani 1 1 d . . . . .
C1 C -0.3766(7) -0.2877(7) 0.0637(4) 0.021(2) Uani 1 1 d . . . . .
H1 H -0.3794 -0.2314 0.0808 0.026 Uiso 1 1 calc R . . . .
C2 C -0.4413(7) -0.4096(6) 0.0237(5) 0.028(3) Uani 1 1 d . . . . .
H2 H -0.4885 -0.4393 0.0130 0.033 Uiso 1 1 calc R . . . .
C3 C -0.3695(7) -0.4489(7) 0.0142(5) 0.025(3) Uani 1 1 d . . . . .
H3 H -0.3673 -0.5049 -0.0034 0.030 Uiso 1 1 calc R . . . .
C4 C -0.2983(7) -0.4057(7) 0.0308(5) 0.024(3) Uani 1 1 d . . . . .
H4 H -0.2482 -0.4320 0.0249 0.029 Uiso 1 1 calc R . . . .
Re3 Re -0.57179(3) -0.23925(3) -0.43484(2) 0.02430(12) Uani 1 1 d . . . . .
Re4 Re -0.20633(3) -0.21643(3) -0.40980(2) 0.02328(12) Uani 1 1 d . . . . .
Br5 Br -0.50703(8) -0.10235(7) -0.47552(6) 0.0359(3) Uani 1 1 d . . . . .
Br6 Br -0.28411(7) -0.17098(7) -0.31720(5) 0.0305(3) Uani 1 1 d . . . . .
Br7 Br -0.16451(8) -0.35212(7) -0.35038(5) 0.0317(3) Uani 1 1 d . . . . .
Br8 Br -0.52792(8) -0.20039(8) -0.32781(5) 0.0367(3) Uani 1 1 d . . . . .
Br10 Br -0.13631(8) -0.27091(8) -0.50575(5) 0.0384(3) Uani 1 1 d . . . . .
Br11 Br -0.60498(9) -0.28643(9) -0.54216(6) 0.0483(4) Uani 1 1 d . . . . .
Br12 Br -0.26536(8) -0.09272(8) -0.46974(6) 0.0369(3) Uani 1 1 d . . . . .
Br14 Br -0.62160(9) -0.38308(8) -0.39431(7) 0.0491(4) Uani 1 1 d . . . . .
Br16 Br -0.70237(8) -0.16287(9) -0.42302(6) 0.0451(3) Uani 1 1 d . . . . .
Br21 Br -0.08759(8) -0.13105(9) -0.37829(6) 0.0409(3) Uani 1 1 d . . . . .
N3 N -0.4537(5) -0.3034(5) -0.4476(4) 0.021(2) Uani 1 1 d . . . . .
N4 N -0.3131(6) -0.2934(6) -0.4390(4) 0.026(2) Uani 1 1 d . . . . .
C5 C -0.3864(6) -0.2605(7) -0.4319(4) 0.022(2) Uani 1 1 d . . . . .
H5 H -0.3913 -0.2043 -0.4150 0.026 Uiso 1 1 calc R . . . .
C6 C -0.4462(8) -0.3836(7) -0.4731(5) 0.028(3) Uani 1 1 d . . . . .
H6 H -0.4924 -0.4145 -0.4847 0.033 Uiso 1 1 calc R . . . .
C7 C -0.3727(8) -0.4206(7) -0.4825(5) 0.028(3) Uani 1 1 d . . . . .
H7 H -0.3678 -0.4759 -0.5010 0.033 Uiso 1 1 calc R . . . .
C8 C -0.3055(7) -0.3740(6) -0.4640(5) 0.022(2) Uani 1 1 d . . . . .
H8 H -0.2544 -0.3986 -0.4687 0.026 Uiso 1 1 calc R . . . .
N5 N -0.1043(7) 0.0553(6) -0.0961(5) 0.043(2) Uani 1 1 d . U . . .
C9 C -0.0875(8) 0.1374(8) -0.1339(6) 0.044(3) Uani 1 1 d . U . . .
H9A H -0.0641 0.1815 -0.1068 0.053 Uiso 1 1 calc R U . . .
H9B H -0.0473 0.1229 -0.1649 0.053 Uiso 1 1 calc R U . . .
C10 C -0.1581(9) 0.1772(8) -0.1658(6) 0.051(4) Uani 1 1 d . U . . .
H10A H -0.2008 0.1878 -0.1359 0.061 Uiso 1 1 calc R U . . .
H10B H -0.1785 0.1365 -0.1968 0.061 Uiso 1 1 calc R U . . .
C11 C -0.1348(9) 0.2640(8) -0.1966(6) 0.059(4) Uani 1 1 d . U . . .
H11A H -0.1168 0.3051 -0.1650 0.071 Uiso 1 1 calc R U . . .
H11B H -0.0897 0.2534 -0.2242 0.071 Uiso 1 1 calc R U . . .
C12 C -0.2023(10) 0.3058(9) -0.2329(6) 0.063(4) Uani 1 1 d . U . . .
H12A H -0.2154 0.2692 -0.2678 0.095 Uiso 1 1 calc GR U . . .
H12B H -0.1856 0.3630 -0.2472 0.095 Uiso 1 1 calc GR U . . .
H12C H -0.2489 0.3119 -0.2069 0.095 Uiso 1 1 calc GR U . . .
C13 C -0.1518(10) -0.0103(8) -0.1339(7) 0.058(4) Uani 1 1 d . U . . .
H13A H -0.2039 0.0158 -0.1434 0.070 Uiso 1 1 calc R U . . .
H13B H -0.1617 -0.0618 -0.1083 0.070 Uiso 1 1 calc R U . . .
C14 C -0.1137(14) -0.0414(10) -0.1946(8) 0.102(7) Uani 1 1 d . U . . .
H14A H -0.1538 -0.0325 -0.2268 0.122 Uiso 1 1 calc R U . . .
H14B H -0.0695 -0.0013 -0.2034 0.122 Uiso 1 1 calc R U . . .
C15 C -0.0855(16) -0.1219(12) -0.2014(9) 0.132(8) Uani 1 1 d . U . . .
H15A H -0.0313 -0.1197 -0.1844 0.158 Uiso 1 1 calc R U . . .
H15B H -0.0789 -0.1289 -0.2458 0.158 Uiso 1 1 calc R U . . .
C16 C -0.1178(12) -0.2059(10) -0.1806(7) 0.092(6) Uani 1 1 d . U . . .
H16A H -0.1605 -0.2242 -0.2079 0.138 Uiso 1 1 calc GR U . . .
H16B H -0.1386 -0.1996 -0.1393 0.138 Uiso 1 1 calc GR U . . .
H16C H -0.0757 -0.2495 -0.1807 0.138 Uiso 1 1 calc GR U . . .
C17 C -0.1556(8) 0.0770(8) -0.0399(6) 0.042(3) Uani 1 1 d . U . . .
H17A H -0.2075 0.0984 -0.0544 0.051 Uiso 1 1 calc R U . . .
H17B H -0.1654 0.0226 -0.0174 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1216(12) 0.1440(12) 0.0049(8) 0.088(6) Uani 1 1 d . U . . .
H18A H -0.0641 0.1341 0.0098 0.106 Uiso 1 1 calc R U . . .
H18B H -0.1291 0.2029 -0.0119 0.106 Uiso 1 1 calc R U . . .
C19 C -0.1613(13) 0.1385(15) 0.0667(9) 0.103(7) Uani 1 1 d . U . . .
H19A H -0.1991 0.1874 0.0698 0.124 Uiso 1 1 calc R U . . .
H19B H -0.1929 0.0846 0.0676 0.124 Uiso 1 1 calc R U . . .
C20 C -0.1154(14) 0.140(2) 0.1169(10) 0.205(17) Uani 1 1 d . U . . .
H20A H -0.0793 0.0901 0.1162 0.307 Uiso 1 1 calc GR U . . .
H20B H -0.1490 0.1364 0.1530 0.307 Uiso 1 1 calc GR U . . .
H20C H -0.0847 0.1935 0.1179 0.307 Uiso 1 1 calc GR U . . .
C21 C -0.0232(9) 0.0190(9) -0.0763(7) 0.058(4) Uani 1 1 d . U . . .
H21A H 0.0049 0.0640 -0.0527 0.070 Uiso 1 1 calc R U . . .
H21B H 0.0085 0.0070 -0.1131 0.070 Uiso 1 1 calc R U . . .
C22 C -0.0271(10) -0.0652(9) -0.0374(7) 0.070(5) Uani 1 1 d . U . . .
H22A H -0.0360 -0.0489 0.0055 0.084 Uiso 0.46(4) 1 calc R . P A 1
H22B H -0.0732 -0.0998 -0.0509 0.084 Uiso 0.46(4) 1 calc R . P A 1
H22C H -0.0405 -0.1154 -0.0633 0.084 Uiso 0.54(4) 1 calc R . P A 2
H22D H -0.0680 -0.0595 -0.0055 0.084 Uiso 0.54(4) 1 calc R . P A 2
C23 C 0.044(2) -0.120(2) -0.0408(17) 0.049(9) Uani 0.46(4) 1 d . U P A 1
H23A H 0.0339 -0.1772 -0.0227 0.059 Uiso 0.46(4) 1 calc R . P A 1
H23B H 0.0606 -0.1275 -0.0835 0.059 Uiso 0.46(4) 1 calc R . P A 1
C24 C 0.106(2) -0.074(3) -0.007(3) 0.055(12) Uani 0.46(4) 1 d . U P A 1
H24A H 0.1049 -0.0126 -0.0173 0.083 Uiso 0.46(4) 1 calc GR . P A 1
H24B H 0.1574 -0.0987 -0.0165 0.083 Uiso 0.46(4) 1 calc GR . P A 1
H24C H 0.0957 -0.0806 0.0370 0.083 Uiso 0.46(4) 1 calc GR . P A 1
C25 C 0.066(2) -0.079(4) -0.005(3) 0.079(11) Uani 0.54(4) 1 d . U P A 2
H25A H 0.0824 -0.0258 0.0167 0.095 Uiso 0.54(4) 1 calc R . P A 2
H25B H 0.0644 -0.1272 0.0252 0.095 Uiso 0.54(4) 1 calc R . P A 2
C26 C 0.125(2) -0.101(2) -0.0566(19) 0.079(13) Uani 0.54(4) 1 d . U P A 2
H26A H 0.0993 -0.1375 -0.0869 0.119 Uiso 0.54(4) 1 calc GR . P A 2
H26B H 0.1712 -0.1315 -0.0397 0.119 Uiso 0.54(4) 1 calc GR . P A 2
H26C H 0.1431 -0.0470 -0.0758 0.119 Uiso 0.54(4) 1 calc GR . P A 2
N6 N -0.0885(6) 0.0837(6) -0.5935(4) 0.031(2) Uani 1 1 d . U . . .
C27 C -0.1541(9) 0.0978(8) -0.5457(6) 0.047(3) Uani 1 1 d . U . . .
H27A H -0.2021 0.1188 -0.5669 0.057 Uiso 1 1 calc R . . . .
H27B H -0.1673 0.0410 -0.5276 0.057 Uiso 1 1 calc R . . . .
C28 C -0.1353(12) 0.1610(11) -0.4938(7) 0.084(6) Uani 1 1 d . U . . .
H28A H -0.0790 0.1776 -0.4975 0.101 Uiso 1 1 calc R . . . .
H28B H -0.1670 0.2140 -0.5007 0.101 Uiso 1 1 calc R . . . .
C29 C -0.1478(18) 0.1350(15) -0.4339(9) 0.163(13) Uani 1 1 d . U . . .
H29A H -0.1179 0.0805 -0.4284 0.196 Uiso 1 1 calc R . . . .
H29B H -0.2046 0.1197 -0.4309 0.196 Uiso 1 1 calc R . . . .
C30 C -0.1299(12) 0.1889(13) -0.3811(7) 0.100(7) Uani 1 1 d . U . . .
H30A H -0.0958 0.2371 -0.3934 0.150 Uiso 1 1 calc GR . . . .
H30B H -0.1026 0.1540 -0.3504 0.150 Uiso 1 1 calc GR . . . .
H30C H -0.1792 0.2117 -0.3641 0.150 Uiso 1 1 calc GR . . . .
C31 C -0.0695(8) 0.1700(7) -0.6261(6) 0.038(3) Uani 1 1 d . U . . .
H31A H -0.0564 0.2139 -0.5950 0.046 Uiso 1 1 calc R . . . .
H31B H -0.0217 0.1614 -0.6513 0.046 Uiso 1 1 calc R . . . .
C32 C -0.1349(9) 0.2062(8) -0.6665(6) 0.049(3) Uani 1 1 d . U . . .
H32A H -0.1838 0.2133 -0.6423 0.058 Uiso 1 1 calc R . . . .
H32B H -0.1462 0.1647 -0.6996 0.058 Uiso 1 1 calc R . . . .
C33 C -0.1115(10) 0.2938(10) -0.6938(7) 0.071(5) Uani 1 1 d . U . . .
H33A H -0.0592 0.2875 -0.7136 0.085 Uiso 1 1 calc R . . . .
H33B H -0.1054 0.3361 -0.6604 0.085 Uiso 1 1 calc R . . . .
C34 C -0.1706(11) 0.3308(11) -0.7406(8) 0.095(6) Uani 1 1 d . U . . .
H34A H -0.1656 0.2990 -0.7789 0.142 Uiso 1 1 calc GR . . . .
H34B H -0.1590 0.3921 -0.7475 0.142 Uiso 1 1 calc GR . . . .
H34C H -0.2246 0.3247 -0.7251 0.142 Uiso 1 1 calc GR . . . .
C35 C -0.1214(8) 0.0155(8) -0.6387(5) 0.040(3) Uani 1 1 d . U . . .
H35A H -0.1721 0.0369 -0.6556 0.048 Uiso 1 1 calc R . . . .
H35B H -0.1326 -0.0387 -0.6163 0.048 Uiso 1 1 calc R . . . .
C36 C -0.0629(10) -0.0050(9) -0.6926(6) 0.055(4) Uani 1 1 d . U . . .
H36A H -0.0580 0.0467 -0.7188 0.066 Uiso 1 1 calc R . . . .
H36B H -0.0099 -0.0184 -0.6759 0.066 Uiso 1 1 calc R . . . .
C37 C -0.0924(10) -0.0817(9) -0.7305(6) 0.060(4) Uani 1 1 d . U . . .
H37A H -0.1490 -0.0721 -0.7404 0.072 Uiso 1 1 calc R . . . .
H37B H -0.0629 -0.0826 -0.7692 0.072 Uiso 1 1 calc R . . . .
C38 C -0.0843(10) -0.1701(9) -0.7006(7) 0.072(5) Uani 1 1 d . U . . .
H38A H -0.1062 -0.2146 -0.7275 0.108 Uiso 1 1 calc GR . . . .
H38B H -0.1131 -0.1703 -0.6621 0.108 Uiso 1 1 calc GR . . . .
H38C H -0.0282 -0.1823 -0.6930 0.108 Uiso 1 1 calc GR . . . .
C39 C -0.0123(8) 0.0517(8) -0.5634(6) 0.039(3) Uani 1 1 d . U . . .
H39A H 0.0030 0.0936 -0.5315 0.046 Uiso 1 1 calc R . . . .
H39B H 0.0303 0.0517 -0.5942 0.046 Uiso 1 1 calc R . . . .
C40 C -0.0159(9) -0.0392(9) -0.5345(6) 0.053(4) Uani 1 1 d . U . . .
H40A H -0.0613 -0.0420 -0.5062 0.063 Uiso 1 1 calc R . . . .
H40B H -0.0246 -0.0828 -0.5667 0.063 Uiso 1 1 calc R . . . .
C41 C 0.0604(10) -0.0611(11) -0.5000(7) 0.066(4) Uani 1 1 d . U . . .
H41A H 0.0697 -0.0161 -0.4688 0.079 Uiso 1 1 calc R . . . .
H41B H 0.0530 -0.1169 -0.4787 0.079 Uiso 1 1 calc R . . . .
C42 C 0.1327(11) -0.0676(13) -0.5394(9) 0.102(7) Uani 1 1 d . U . . .
H42A H 0.1235 -0.1105 -0.5714 0.153 Uiso 1 1 calc GR . . . .
H42B H 0.1781 -0.0854 -0.5147 0.153 Uiso 1 1 calc GR . . . .
H42C H 0.1436 -0.0111 -0.5578 0.153 Uiso 1 1 calc GR . . . .
N7 N -0.3938(6) -0.4184(6) -0.2013(4) 0.029(2) Uani 1 1 d . U . . .
C43 C -0.3252(8) -0.4629(8) -0.1661(5) 0.035(3) Uani 1 1 d . U . . .
H43A H -0.3278 -0.4437 -0.1233 0.042 Uiso 1 1 calc R . . . .
H43B H -0.3350 -0.5261 -0.1664 0.042 Uiso 1 1 calc R . . . .
C44 C -0.2421(8) -0.4478(9) -0.1883(6) 0.046(3) Uani 1 1 d . U . . .
H44A H -0.2334 -0.3847 -0.1929 0.055 Uiso 1 1 calc R . . . .
H44B H -0.2362 -0.4746 -0.2289 0.055 Uiso 1 1 calc R . . . .
C45 C -0.1779(9) -0.4850(8) -0.1455(6) 0.047(3) Uani 1 1 d . U . . .
H45A H -0.1809 -0.4539 -0.1062 0.056 Uiso 1 1 calc R . . . .
H45B H -0.1904 -0.5466 -0.1375 0.056 Uiso 1 1 calc R . . . .
C46 C -0.0929(10) -0.4792(10) -0.1689(8) 0.071(5) Uani 1 1 d . U . . .
H46A H -0.0904 -0.5028 -0.2102 0.107 Uiso 1 1 calc GR . . . .
H46B H -0.0578 -0.5126 -0.1423 0.107 Uiso 1 1 calc GR . . . .
H46C H -0.0759 -0.4186 -0.1694 0.107 Uiso 1 1 calc GR . . . .
C47 C -0.3903(8) -0.4457(7) -0.2696(5) 0.035(3) Uani 1 1 d . U . . .
H47A H -0.4282 -0.4097 -0.2928 0.042 Uiso 1 1 calc R . . . .
H47B H -0.3366 -0.4331 -0.2852 0.042 Uiso 1 1 calc R . . . .
C48 C -0.4092(9) -0.5422(7) -0.2818(5) 0.042(3) Uani 1 1 d . U . . .
H48A H -0.4643 -0.5542 -0.2691 0.051 Uiso 1 1 calc R . . . .
H48B H -0.3737 -0.5786 -0.2567 0.051 Uiso 1 1 calc R . . . .
C49 C -0.3992(9) -0.5681(9) -0.3502(6) 0.046(3) Uani 1 1 d . U . . .
H49A H -0.4254 -0.6247 -0.3568 0.055 Uiso 1 1 calc R . . . .
H49B H -0.4270 -0.5249 -0.3756 0.055 Uiso 1 1 calc R . . . .
C50 C -0.3154(9) -0.5745(9) -0.3711(6) 0.053(4) Uani 1 1 d . U . . .
H50A H -0.3144 -0.5843 -0.4150 0.079 Uiso 1 1 calc GR . . . .
H50B H -0.2893 -0.6229 -0.3504 0.079 Uiso 1 1 calc GR . . . .
H50C H -0.2875 -0.5206 -0.3616 0.079 Uiso 1 1 calc GR . . . .
C51 C -0.4707(8) -0.4462(7) -0.1718(5) 0.030(2) Uani 1 1 d . U . . .
H51A H -0.4693 -0.4284 -0.1287 0.036 Uiso 1 1 calc R . . . .
H51B H -0.4733 -0.5102 -0.1727 0.036 Uiso 1 1 calc R . . . .
C52 C -0.5473(8) -0.4102(8) -0.2008(5) 0.040(3) Uani 1 1 d . U . . .
H52A H -0.5425 -0.4116 -0.2456 0.049 Uiso 1 1 calc R . . . .
H52B H -0.5547 -0.3492 -0.1883 0.049 Uiso 1 1 calc R . . . .
C53 C -0.6202(9) -0.4640(9) -0.1812(7) 0.054(4) Uani 1 1 d . U . . .
H53A H -0.6138 -0.5242 -0.1956 0.065 Uiso 1 1 calc R . . . .
H53B H -0.6229 -0.4652 -0.1363 0.065 Uiso 1 1 calc R . . . .
C54 C -0.6987(10) -0.4271(11) -0.2065(8) 0.077(5) Uani 1 1 d . U . . .
H54A H -0.6950 -0.4216 -0.2507 0.115 Uiso 1 1 calc GR . . . .
H54B H -0.7086 -0.3700 -0.1886 0.115 Uiso 1 1 calc GR . . . .
H54C H -0.7423 -0.4662 -0.1962 0.115 Uiso 1 1 calc GR . . . .
C55 C -0.3837(8) -0.3184(7) -0.2001(5) 0.033(3) Uani 1 1 d . U . . .
H55A H -0.3367 -0.3035 -0.2247 0.040 Uiso 1 1 calc R . . . .
H55B H -0.4303 -0.2923 -0.2203 0.040 Uiso 1 1 calc R . . . .
C56 C -0.3741(8) -0.2752(8) -0.1370(5) 0.042(3) Uani 1 1 d . U . . .
H56A H -0.4221 -0.2864 -0.1125 0.050 Uiso 1 1 calc R . . . .
H56B H -0.3285 -0.3017 -0.1156 0.050 Uiso 1 1 calc R . . . .
C57 C -0.3608(9) -0.1762(8) -0.1418(6) 0.051(4) Uani 1 1 d . U . . .
H57A H -0.3141 -0.1647 -0.1676 0.061 Uiso 1 1 calc R . . . .
H57B H -0.3499 -0.1524 -0.1009 0.061 Uiso 1 1 calc R . . . .
C58 C -0.4350(10) -0.1297(9) -0.1695(7) 0.073(5) Uani 1 1 d . U . . .
H58A H -0.4385 -0.1427 -0.2129 0.109 Uiso 1 1 calc GR . . . .
H58B H -0.4299 -0.0670 -0.1638 0.109 Uiso 1 1 calc GR . . . .
H58C H -0.4829 -0.1502 -0.1491 0.109 Uiso 1 1 calc GR . . . .
N8 N -0.3825(6) -0.3928(6) -0.6918(4) 0.031(2) Uani 1 1 d . U . . .
C59 C -0.4571(8) -0.4307(7) -0.6647(5) 0.032(3) Uani 1 1 d . U . . .
H59A H -0.4585 -0.4159 -0.6210 0.038 Uiso 1 1 calc R . . . .
H59B H -0.4540 -0.4945 -0.6678 0.038 Uiso 1 1 calc R . . . .
C60 C -0.5350(8) -0.4009(8) -0.6939(6) 0.044(3) Uani 1 1 d . U . . .
H60A H -0.5313 -0.4072 -0.7385 0.053 Uiso 1 1 calc R . . . .
H60B H -0.5435 -0.3389 -0.6847 0.053 Uiso 1 1 calc R . . . .
C61 C -0.6074(8) -0.4543(8) -0.6703(6) 0.041(3) Uani 1 1 d . U . . .
H61A H -0.5993 -0.5161 -0.6806 0.050 Uiso 1 1 calc R . . . .
H61B H -0.6097 -0.4496 -0.6256 0.050 Uiso 1 1 calc R . . . .
C62 C -0.6868(10) -0.4245(10) -0.6970(8) 0.071(5) Uani 1 1 d . U . . .
H62A H -0.6837 -0.4244 -0.7414 0.107 Uiso 1 1 calc GR . . . .
H62B H -0.6987 -0.3659 -0.6826 0.107 Uiso 1 1 calc GR . . . .
H62C H -0.7288 -0.4640 -0.6840 0.107 Uiso 1 1 calc GR . . . .
C63 C -0.3824(7) -0.2926(7) -0.6895(5) 0.032(3) Uani 1 1 d . U . . .
H63A H -0.4261 -0.2716 -0.7155 0.038 Uiso 1 1 calc R . . . .
H63B H -0.3323 -0.2721 -0.7078 0.038 Uiso 1 1 calc R . . . .
C64 C -0.3908(8) -0.2491(8) -0.6265(5) 0.043(3) Uani 1 1 d . U . . .
H64A H -0.4427 -0.2650 -0.6088 0.051 Uiso 1 1 calc R . . . .
H64B H -0.3489 -0.2713 -0.5991 0.051 Uiso 1 1 calc R . . . .
C65 C -0.3846(8) -0.1501(8) -0.6301(6) 0.046(3) Uani 1 1 d . U . . .
H65A H -0.3986 -0.1254 -0.5901 0.056 Uiso 1 1 calc R . . . .
H65B H -0.4238 -0.1287 -0.6600 0.056 Uiso 1 1 calc R . . . .
C66 C -0.3020(9) -0.1172(8) -0.6483(6) 0.054(4) Uani 1 1 d . U . . .
H66A H -0.2886 -0.1392 -0.6887 0.081 Uiso 1 1 calc GR . . . .
H66B H -0.2628 -0.1377 -0.6188 0.081 Uiso 1 1 calc GR . . . .
H66C H -0.3021 -0.0538 -0.6489 0.081 Uiso 1 1 calc GR . . . .
C67 C -0.3111(8) -0.4272(7) -0.6547(5) 0.031(3) Uani 1 1 d . U . . .
H67A H -0.3186 -0.4097 -0.6119 0.037 Uiso 1 1 calc R . . . .
H67B H -0.3127 -0.4912 -0.6560 0.037 Uiso 1 1 calc R . . . .
C68 C -0.2284(8) -0.3982(8) -0.6745(6) 0.044(3) Uani 1 1 d . U . . .
H68A H -0.2220 -0.3357 -0.6658 0.053 Uiso 1 1 calc R . . . .
H68B H -0.2229 -0.4066 -0.7188 0.053 Uiso 1 1 calc R . . . .
C69 C -0.1630(9) -0.4491(9) -0.6414(6) 0.051(4) Uani 1 1 d . U . . .
H69A H -0.1676 -0.4382 -0.5973 0.061 Uiso 1 1 calc R . . . .
H69B H -0.1718 -0.5117 -0.6482 0.061 Uiso 1 1 calc R . . . .
C70 C -0.0792(10) -0.4263(11) -0.6616(8) 0.078(5) Uani 1 1 d . U . . .
H70A H -0.0777 -0.4219 -0.7059 0.117 Uiso 1 1 calc GR . . . .
H70B H -0.0426 -0.4717 -0.6482 0.117 Uiso 1 1 calc GR . . . .
H70C H -0.0636 -0.3709 -0.6436 0.117 Uiso 1 1 calc GR . . . .
C71 C -0.3734(8) -0.4171(7) -0.7592(5) 0.036(3) Uani 1 1 d . U . . .
H71A H -0.4204 -0.3956 -0.7815 0.043 Uiso 1 1 calc R . . . .
H71B H -0.3266 -0.3863 -0.7755 0.043 Uiso 1 1 calc R . . . .
C72 C -0.3638(10) -0.5143(7) -0.7728(5) 0.053(4) Uani 1 1 d . U . . .
H72A H -0.3152 -0.5359 -0.7529 0.064 Uiso 1 1 calc R . . . .
H72B H -0.4094 -0.5462 -0.7557 0.064 Uiso 1 1 calc R . . . .
C73 C -0.3590(10) -0.5322(9) -0.8409(6) 0.054(4) Uani 1 1 d . U . . .
H73A H -0.4110 -0.5190 -0.8594 0.065 Uiso 1 1 calc R . . . .
H73B H -0.3198 -0.4921 -0.8588 0.065 Uiso 1 1 calc R . . . .
C74 C -0.3362(11) -0.6239(9) -0.8578(7) 0.078(5) Uani 1 1 d . U . . .
H74A H -0.3400 -0.6309 -0.9019 0.117 Uiso 1 1 calc GR . . . .
H74B H -0.3722 -0.6646 -0.8379 0.117 Uiso 1 1 calc GR . . . .
H74C H -0.2818 -0.6353 -0.8446 0.117 Uiso 1 1 calc GR . . . .


_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 Br19 2.4893(12) . ?
Re1 Br20 2.4889(12) . ?
Re1 Br22 2.4667(13) . ?
Re1 Br23 2.4987(12) . ?
Re1 Br24 2.4777(12) . ?
Re1 N1 2.197(8) . ?
Re2 Br9 2.4855(12) . ?
Re2 Br15 2.5113(12) . ?
Re2 Br17 2.5056(12) . ?
Re2 Br18 2.4769(12) . ?
Re2 Br25 2.4471(13) . ?
Re2 N2 2.211(9) . ?
N1 C1 1.338(13) . ?
N1 C2 1.361(12) . ?
N2 C1 1.302(13) . ?
N2 C4 1.385(13) . ?
C2 C3 1.345(15) . ?
C3 C4 1.394(15) . ?
Re3 Br5 2.4940(12) . ?
Re3 Br8 2.4915(12) . ?
Re3 Br11 2.4852(13) . ?
Re3 Br14 2.4879(13) . ?
Re3 Br16 2.4652(13) . ?
Re3 N3 2.201(9) . ?
Re4 Br6 2.4778(12) . ?
Re4 Br7 2.5182(12) . ?
Re4 Br10 2.5152(12) . ?
Re4 Br12 2.4762(12) . ?
Re4 Br21 2.4478(13) . ?
Re4 N4 2.208(9) . ?
N3 C5 1.333(13) . ?
N3 C6 1.339(13) . ?
N4 C5 1.320(13) . ?
N4 C8 1.340(13) . ?
C6 C7 1.355(16) . ?
C7 C8 1.377(15) . ?
N5 C9 1.513(14) . ?
N5 C13 1.506(17) . ?
N5 C17 1.519(16) . ?
N5 C21 1.511(17) . ?
C9 C10 1.483(18) . ?
C10 C11 1.524(17) . ?
C11 C12 1.502(18) . ?
C13 C14 1.53(2) . ?
C14 C15 1.31(2) . ?
C15 C16 1.45(2) . ?
C17 C18 1.510(19) . ?
C18 C19 1.49(2) . ?
C19 C20 1.32(2) . ?
C21 C22 1.527(17) . ?
C22 C23 1.44(3) . ?
C22 C25 1.71(4) . ?
C23 C24 1.43(7) . ?
C25 C26 1.53(7) . ?
N6 C27 1.516(15) . ?
N6 C31 1.517(13) . ?
N6 C35 1.520(14) . ?
N6 C39 1.500(15) . ?
C27 C28 1.504(18) . ?
C28 C29 1.37(2) . ?
C29 C30 1.43(2) . ?
C31 C32 1.493(17) . ?
C32 C33 1.502(18) . ?
C33 C34 1.513(19) . ?
C35 C36 1.547(17) . ?
C36 C37 1.503(18) . ?
C37 C38 1.491(18) . ?
C39 C40 1.512(16) . ?
C40 C41 1.503(19) . ?
C41 C42 1.47(2) . ?
N7 C43 1.524(14) . ?
N7 C47 1.533(13) . ?
N7 C51 1.484(14) . ?
N7 C55 1.522(13) . ?
C43 C44 1.476(16) . ?
C44 C45 1.516(17) . ?
C45 C46 1.500(19) . ?
C47 C48 1.516(15) . ?
C48 C49 1.537(15) . ?
C49 C50 1.464(18) . ?
C51 C52 1.516(16) . ?
C52 C53 1.517(18) . ?
C53 C54 1.51(2) . ?
C55 C56 1.519(14) . ?
C56 C57 1.519(16) . ?
C57 C58 1.536(19) . ?
N8 C59 1.482(15) . ?
N8 C63 1.517(13) . ?
N8 C67 1.518(15) . ?
N8 C71 1.510(13) . ?
C59 C60 1.504(17) . ?
C60 C61 1.533(17) . ?
C61 C62 1.503(19) . ?
C63 C64 1.518(14) . ?
C64 C65 1.504(16) . ?
C65 C66 1.509(17) . ?
C67 C68 1.501(17) . ?
C68 C69 1.507(17) . ?
C69 C70 1.49(2) . ?
C71 C72 1.510(15) . ?
C72 C73 1.496(16) . ?
C73 C74 1.483(18) . ?

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
Br19 Re1 Br23 90.26(5) . . ?
Br20 Re1 Br19 173.91(5) . . ?
Br20 Re1 Br23 88.55(5) . . ?
Br22 Re1 Br19 91.95(4) . . ?
Br22 Re1 Br20 94.08(5) . . ?
Br22 Re1 Br23 93.36(4) . . ?
Br22 Re1 Br24 91.70(5) . . ?
Br24 Re1 Br19 90.65(5) . . ?
Br24 Re1 Br20 90.01(5) . . ?
Br24 Re1 Br23 174.82(5) . . ?
N1 Re1 Br19 86.4(2) . . ?
N1 Re1 Br20 87.6(2) . . ?
N1 Re1 Br22 177.45(19) . . ?
N1 Re1 Br23 88.6(2) . . ?
N1 Re1 Br24 86.4(2) . . ?
Br9 Re2 Br15 88.38(4) . . ?
Br9 Re2 Br17 176.42(5) . . ?
Br17 Re2 Br15 91.83(4) . . ?
Br18 Re2 Br9 89.49(5) . . ?
Br18 Re2 Br15 172.25(5) . . ?
Br18 Re2 Br17 89.83(5) . . ?
Br25 Re2 Br9 92.81(4) . . ?
Br25 Re2 Br15 92.74(5) . . ?
Br25 Re2 Br17 90.75(4) . . ?
Br25 Re2 Br18 94.81(5) . . ?
N2 Re2 Br9 88.5(2) . . ?
N2 Re2 Br15 86.8(2) . . ?
N2 Re2 Br17 87.9(2) . . ?
N2 Re2 Br18 85.7(2) . . ?
N2 Re2 Br25 178.6(2) . . ?
C1 N1 Re1 120.9(7) . . ?
C1 N1 C2 117.1(10) . . ?
C2 N1 Re1 121.9(7) . . ?
C1 N2 Re2 121.5(7) . . ?
C1 N2 C4 119.2(10) . . ?
C4 N2 Re2 119.2(7) . . ?
N2 C1 N1 124.9(10) . . ?
C3 C2 N1 121.2(11) . . ?
C2 C3 C4 120.0(10) . . ?
N2 C4 C3 117.5(10) . . ?
Br8 Re3 Br5 90.33(4) . . ?
Br11 Re3 Br5 90.27(5) . . ?
Br11 Re3 Br8 175.00(5) . . ?
Br11 Re3 Br14 90.21(5) . . ?
Br14 Re3 Br5 173.81(5) . . ?
Br14 Re3 Br8 88.65(5) . . ?
Br16 Re3 Br5 91.40(5) . . ?
Br16 Re3 Br8 92.71(5) . . ?
Br16 Re3 Br11 92.24(5) . . ?
Br16 Re3 Br14 94.75(5) . . ?
N3 Re3 Br5 86.6(2) . . ?
N3 Re3 Br8 87.9(2) . . ?
N3 Re3 Br11 87.2(2) . . ?
N3 Re3 Br14 87.3(2) . . ?
N3 Re3 Br16 177.9(2) . . ?
Br6 Re4 Br7 87.60(4) . . ?
Br6 Re4 Br10 175.47(5) . . ?
Br10 Re4 Br7 91.46(4) . . ?
Br12 Re4 Br6 90.38(4) . . ?
Br12 Re4 Br7 172.30(5) . . ?
Br12 Re4 Br10 89.97(4) . . ?
Br21 Re4 Br6 92.72(4) . . ?
Br21 Re4 Br7 93.98(4) . . ?
Br21 Re4 Br10 91.77(5) . . ?
Br21 Re4 Br12 93.54(5) . . ?
N4 Re4 Br6 87.7(2) . . ?
N4 Re4 Br7 86.2(2) . . ?
N4 Re4 Br10 87.8(2) . . ?
N4 Re4 Br12 86.3(2) . . ?
N4 Re4 Br21 179.5(2) . . ?
C5 N3 Re3 119.7(7) . . ?
C5 N3 C6 117.9(10) . . ?
C6 N3 Re3 122.3(8) . . ?
C5 N4 Re4 120.2(7) . . ?
C5 N4 C8 118.5(10) . . ?
C8 N4 Re4 121.3(8) . . ?
N4 C5 N3 123.7(10) . . ?
N3 C6 C7 121.4(11) . . ?
C6 C7 C8 118.0(10) . . ?
N4 C8 C7 120.5(10) . . ?
C9 N5 C17 110.9(9) . . ?
C13 N5 C9 110.2(11) . . ?
C13 N5 C17 106.4(10) . . ?
C13 N5 C21 112.1(11) . . ?
C21 N5 C9 106.7(10) . . ?
C21 N5 C17 110.5(11) . . ?
C10 C9 N5 116.0(11) . . ?
C9 C10 C11 110.7(12) . . ?
C12 C11 C10 113.7(13) . . ?
N5 C13 C14 116.8(14) . . ?
C15 C14 C13 122.0(17) . . ?
C14 C15 C16 130(2) . . ?
C18 C17 N5 116.7(12) . . ?
C19 C18 C17 111.8(15) . . ?
C20 C19 C18 119(2) . . ?
N5 C21 C22 114.9(12) . . ?
C21 C22 C25 107.1(19) . . ?
C23 C22 C21 114.4(17) . . ?
C24 C23 C22 106(4) . . ?
C26 C25 C22 108(4) . . ?
C27 N6 C31 110.2(9) . . ?
C27 N6 C35 106.0(9) . . ?
C31 N6 C35 111.2(9) . . ?
C39 N6 C27 110.7(10) . . ?
C39 N6 C31 107.8(9) . . ?
C39 N6 C35 111.0(9) . . ?
C28 C27 N6 116.7(12) . . ?
C29 C28 C27 119.3(15) . . ?
C28 C29 C30 123.9(19) . . ?
C32 C31 N6 115.9(10) . . ?
C31 C32 C33 111.5(12) . . ?
C32 C33 C34 114.9(14) . . ?
N6 C35 C36 113.2(10) . . ?
C37 C36 C35 111.2(12) . . ?
C38 C37 C36 115.4(12) . . ?
N6 C39 C40 116.1(11) . . ?
C41 C40 C39 111.8(12) . . ?
C42 C41 C40 114.3(14) . . ?
C43 N7 C47 109.3(9) . . ?
C51 N7 C43 107.4(8) . . ?
C51 N7 C47 111.7(9) . . ?
C51 N7 C55 111.7(9) . . ?
C55 N7 C43 110.4(9) . . ?
C55 N7 C47 106.3(8) . . ?
C44 C43 N7 117.6(9) . . ?
C43 C44 C45 113.3(11) . . ?
C46 C45 C44 115.4(12) . . ?
C48 C47 N7 114.7(9) . . ?
C47 C48 C49 112.9(10) . . ?
C50 C49 C48 114.6(12) . . ?
N7 C51 C52 116.0(9) . . ?
C51 C52 C53 110.9(11) . . ?
C54 C53 C52 112.6(13) . . ?
C56 C55 N7 117.0(9) . . ?
C57 C56 C55 112.2(10) . . ?
C56 C57 C58 111.3(12) . . ?
C59 N8 C63 112.1(9) . . ?
C59 N8 C67 107.9(8) . . ?
C59 N8 C71 111.8(9) . . ?
C63 N8 C67 109.0(9) . . ?
C71 N8 C63 106.0(8) . . ?
C71 N8 C67 110.2(9) . . ?
N8 C59 C60 115.7(9) . . ?
C59 C60 C61 112.0(10) . . ?
C62 C61 C60 113.4(11) . . ?
N8 C63 C64 117.5(9) . . ?
C65 C64 C63 112.3(10) . . ?
C64 C65 C66 113.9(12) . . ?
C68 C67 N8 117.4(9) . . ?
C67 C68 C69 111.8(10) . . ?
C70 C69 C68 114.2(12) . . ?
C72 C71 N8 115.9(9) . . ?
C73 C72 C71 112.0(10) . . ?
C74 C73 C72 115.2(12) . . ?

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

data_eb4224_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1557650'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2016-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Br10 N2 Re2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H76 Br10 N4 Re2'
_chemical_formula_weight         1736.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Br6 N2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP124'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0630(3)
_cell_length_b                   22.3446(5)
_cell_length_c                   11.9834(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.626(4)
_cell_angle_gamma                90
_cell_volume                     2670.90(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18460
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.9120
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.036
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3519
_exptl_crystal_size_mid          0.1876
_exptl_crystal_size_min          0.0689
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.160
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00   18.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   77.0000  -90.0000 106

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  178.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350   57.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega  -56.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350   38.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000 -180.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0066586000
_diffrn_orient_matrix_UB_12      -0.0308291000
_diffrn_orient_matrix_UB_13      -0.0103181000
_diffrn_orient_matrix_UB_21      0.0330223000
_diffrn_orient_matrix_UB_22      0.0075510000
_diffrn_orient_matrix_UB_23      -0.0373156000
_diffrn_orient_matrix_UB_31      0.0626049000
_diffrn_orient_matrix_UB_32      -0.0006754000
_diffrn_orient_matrix_UB_33      0.0530236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6199
_reflns_number_total             8154
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.085
_refine_diff_density_min         -2.905
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+11.4988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H15c)=Sof(H15d)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(C20)=Sof(H20a)=Sof(H20b)=
 Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=1-FVAR(1)
 Sof(H15a)=Sof(H15b)=Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(C17)=Sof(H17a)=Sof(H17b)=
 Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b),
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C15(H15c,H15d),
  C16(H16a,H16b), C17(H17a,H17b), C19(H19a,H19b), C20(H20a,H20b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A)
3.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C14(H14a,H14b,H14c), C18(H18a,H18b,
 H18c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.35929(2) 0.10166(2) 0.64358(2) 0.02318(6) Uani 1 1 d . . . . .
Br2 Br 0.15578(5) 0.03700(2) 0.56187(5) 0.02721(12) Uani 1 1 d . . . . .
Br3 Br 0.46275(5) 0.03582(2) 0.82957(5) 0.02979(12) Uani 1 1 d . . . . .
Br4 Br 0.57057(5) 0.16097(3) 0.71681(6) 0.03432(14) Uani 1 1 d . . . . .
Br5 Br 0.26283(5) 0.15926(3) 0.44576(5) 0.03292(13) Uani 1 1 d . . . . .
Br1 Br 0.26320(5) 0.16820(3) 0.74653(5) 0.03227(13) Uani 1 1 d . . . . .
N1 N 0.4452(4) 0.04015(19) 0.5542(4) 0.0219(9) Uani 1 1 d . . . . .
C1 C 0.5179(8) 0.0590(4) 0.4975(8) 0.023(2) Uani 0.570(8) 1 d . . P A 1
H1 H 0.5325 0.0998 0.4946 0.028 Uiso 0.570(8) 1 calc R . P A 1
C1A C 0.5716(12) 0.0216(6) 0.6123(11) 0.027(3) Uani 0.430(8) 1 d . . P A 2
H1A H 0.6251 0.0368 0.6906 0.033 Uiso 0.430(8) 1 calc R . P A 2
C2 C 0.4279(8) -0.0201(4) 0.5569(8) 0.024(2) Uani 0.570(8) 1 d . . P A 1
H2 H 0.3784 -0.0351 0.5966 0.029 Uiso 0.570(8) 1 calc R . P A 1
C2A C 0.3731(11) 0.0196(6) 0.4393(11) 0.028(3) Uani 0.430(8) 1 d . . P A 2
H2A H 0.2857 0.0330 0.3940 0.034 Uiso 0.430(8) 1 calc R . P A 2
N2 N -0.1863(5) 0.1262(2) 1.1698(4) 0.0282(10) Uani 1 1 d . . . . .
C3 C -0.1781(5) 0.1571(2) 1.0610(5) 0.0257(11) Uani 1 1 d . . . . .
H3A H -0.2208 0.1317 0.9888 0.031 Uiso 1 1 calc R . . . .
H3B H -0.2294 0.1939 1.0447 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0391(5) 0.1720(3) 1.0762(5) 0.0295(12) Uani 1 1 d . . . . .
H4A H 0.0164 0.1363 1.1006 0.035 Uiso 1 1 calc R . . . .
H4B H 0.0009 0.2016 1.1410 0.035 Uiso 1 1 calc R . . . .
C5 C -0.0443(5) 0.1961(3) 0.9556(5) 0.0306(12) Uani 1 1 d . . . . .
H5A H -0.0806 0.1654 0.8924 0.037 Uiso 1 1 calc R . . . .
H5B H -0.1047 0.2300 0.9292 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0901(6) 0.2150(4) 0.9657(6) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.0798 0.2317 0.8883 0.087 Uiso 1 1 calc GR . . . .
H6B H 0.1485 0.1810 0.9856 0.087 Uiso 1 1 calc GR . . . .
H6C H 0.1279 0.2446 1.0297 0.087 Uiso 1 1 calc GR . . . .
C7 C -0.3319(6) 0.1096(3) 1.1345(6) 0.0400(15) Uani 1 1 d . . . . .
H7A H -0.3612 0.0819 1.0655 0.048 Uiso 1 1 calc R . . . .
H7B H -0.3361 0.0887 1.2037 0.048 Uiso 1 1 calc R . . . .
C8 C -0.4297(6) 0.1612(3) 1.0993(6) 0.0448(16) Uani 1 1 d . . . . .
H8A H -0.4419 0.1772 1.0198 0.054 Uiso 1 1 calc R . . . .
H8B H -0.3938 0.1928 1.1604 0.054 Uiso 1 1 calc R . . . .
C9 C -0.5642(7) 0.1405(4) 1.0918(8) 0.069(3) Uani 1 1 d . . . . .
H9A H -0.6315 0.1702 1.0463 0.083 Uiso 1 1 calc R . . . .
H9B H -0.5891 0.1035 1.0450 0.083 Uiso 1 1 calc R . . . .
C10 C -0.5666(9) 0.1305(4) 1.2152(8) 0.076(3) Uani 1 1 d . . . . .
H10A H -0.6536 0.1164 1.2023 0.115 Uiso 1 1 calc GR . . . .
H10B H -0.5473 0.1674 1.2605 0.115 Uiso 1 1 calc GR . . . .
H10C H -0.5003 0.1011 1.2613 0.115 Uiso 1 1 calc GR . . . .
C11 C -0.1335(5) 0.1676(2) 1.2802(5) 0.0264(11) Uani 1 1 d . . . . .
H11A H -0.1748 0.2065 1.2537 0.032 Uiso 1 1 calc R . . . .
H11B H -0.0378 0.1725 1.3071 0.032 Uiso 1 1 calc R . . . .
C12 C -0.1564(6) 0.1480(3) 1.3904(5) 0.0340(13) Uani 1 1 d . . . . .
H12A H -0.1174 0.1087 1.4175 0.041 Uiso 1 1 calc R . . . .
H12B H -0.2519 0.1452 1.3667 0.041 Uiso 1 1 calc R . . . .
C13 C -0.0936(6) 0.1923(3) 1.4955(5) 0.0432(16) Uani 1 1 d . . . . .
H13A H -0.1332 0.2315 1.4680 0.052 Uiso 1 1 calc R . . . .
H13B H 0.0016 0.1954 1.5180 0.052 Uiso 1 1 calc R . . . .
C14 C -0.1134(7) 0.1739(4) 1.6090(6) 0.054(2) Uani 1 1 d . . . . .
H14A H -0.2073 0.1691 1.5863 0.082 Uiso 1 1 calc GR . . . .
H14B H -0.0774 0.2043 1.6714 0.082 Uiso 1 1 calc GR . . . .
H14C H -0.0678 0.1368 1.6407 0.082 Uiso 1 1 calc GR . . . .
C15 C -0.1043(8) 0.0688(3) 1.2032(6) 0.0475(18) Uani 1 1 d . . . . .
H15A H -0.0118 0.0807 1.2516 0.057 Uiso 0.54(3) 1 calc R . P B 1
H15B H -0.1310 0.0469 1.2587 0.057 Uiso 0.54(3) 1 calc R . P B 1
H15C H -0.1165 0.0482 1.2688 0.057 Uiso 0.46(3) 1 calc R . P B 2
H15D H -0.0099 0.0783 1.2327 0.057 Uiso 0.46(3) 1 calc R . P B 2
C16 C -0.104(2) 0.0276(8) 1.1152(16) 0.033(4) Uani 0.54(3) 1 d . . P B 1
H16A H -0.0769 0.0484 1.0587 0.040 Uiso 0.54(3) 1 calc R . P B 1
H16B H -0.1952 0.0137 1.0676 0.040 Uiso 0.54(3) 1 calc R . P B 1
C17 C -0.012(3) -0.0278(8) 1.1667(19) 0.048(6) Uani 0.54(3) 1 d . . P B 1
H17A H -0.0318 -0.0565 1.1005 0.058 Uiso 0.54(3) 1 calc R . P B 1
H17B H -0.0321 -0.0466 1.2299 0.058 Uiso 0.54(3) 1 calc R . P B 1
C18 C 0.139(2) -0.0114(9) 1.2230(14) 0.051(6) Uani 0.54(3) 1 d . . P B 1
H18A H 0.1572 0.0104 1.1631 0.077 Uiso 0.54(3) 1 calc GR . P B 1
H18B H 0.1914 -0.0474 1.2453 0.077 Uiso 0.54(3) 1 calc GR . P B 1
H18C H 0.1610 0.0129 1.2953 0.077 Uiso 0.54(3) 1 calc GR . P B 1
C19 C -0.1541(19) 0.0246(10) 1.0777(19) 0.029(4) Uani 0.46(3) 1 d . . P B 2
H19A H -0.2508 0.0202 1.0397 0.035 Uiso 0.46(3) 1 calc R . P B 2
H19B H -0.1276 0.0418 1.0174 0.035 Uiso 0.46(3) 1 calc R . P B 2
C20 C -0.089(2) -0.0349(8) 1.1198(17) 0.033(4) Uani 0.46(3) 1 d . . P B 2
H20A H -0.1315 -0.0550 1.1649 0.039 Uiso 0.46(3) 1 calc R . P B 2
H20B H -0.1044 -0.0589 1.0474 0.039 Uiso 0.46(3) 1 calc R . P B 2
C21 C 0.058(2) -0.0329(8) 1.1999(16) 0.030(5) Uani 0.46(3) 1 d . . P B 2
H21A H 0.1002 -0.0063 1.1643 0.045 Uiso 0.46(3) 1 calc GR . P B 2
H21B H 0.0955 -0.0723 1.2063 0.045 Uiso 0.46(3) 1 calc GR . P B 2
H21C H 0.0745 -0.0189 1.2809 0.045 Uiso 0.46(3) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Br2 2.4917(5) . ?
Re1 Br3 2.4971(6) . ?
Re1 Br4 2.4930(5) . ?
Re1 Br5 2.4953(6) . ?
Re1 Br1 2.4489(6) . ?
Re1 N1 2.196(4) . ?
N1 C1 1.325(9) . ?
N1 C1A 1.331(12) . ?
N1 C2 1.362(10) . ?
N1 C2A 1.338(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(12) 3_656 ?
C1A H1A 0.9300 . ?
C1A C2A 1.390(17) 3_656 ?
C2 C1 1.370(12) 3_656 ?
C2 H2 0.9300 . ?
C2A C1A 1.390(17) 3_656 ?
C2A H2A 0.9300 . ?
N2 C3 1.513(6) . ?
N2 C7 1.523(7) . ?
N2 C11 1.510(7) . ?
N2 C15 1.519(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.499(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.513(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.515(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.524(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.401(16) . ?
C15 C19 1.68(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.55(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.55(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.49(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.49(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Re1 Br3 89.803(19) . . ?
Br2 Re1 Br4 175.42(2) . . ?
Br2 Re1 Br5 89.042(19) . . ?
Br4 Re1 Br3 90.05(2) . . ?
Br4 Re1 Br5 90.63(2) . . ?
Br5 Re1 Br3 173.95(2) . . ?
Br1 Re1 Br2 91.987(19) . . ?
Br1 Re1 Br3 92.25(2) . . ?
Br1 Re1 Br4 92.59(2) . . ?
Br1 Re1 Br5 93.73(2) . . ?
N1 Re1 Br2 87.34(10) . . ?
N1 Re1 Br3 86.49(11) . . ?
N1 Re1 Br4 88.08(10) . . ?
N1 Re1 Br5 87.52(11) . . ?
N1 Re1 Br1 178.57(11) . . ?
C1 N1 Re1 122.5(5) . . ?
C1 N1 C2 116.7(6) . . ?
C1A N1 Re1 121.2(6) . . ?
C1A N1 C2A 117.1(8) . . ?
C2 N1 Re1 120.8(4) . . ?
C2A N1 Re1 121.6(6) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(8) . 3_656 ?
C2 C1 H1 119.0 3_656 . ?
N1 C1A H1A 118.7 . . ?
N1 C1A C2A 122.6(10) . 3_656 ?
C2A C1A H1A 118.7 3_656 . ?
N1 C2 C1 121.3(8) . 3_656 ?
N1 C2 H2 119.3 . . ?
C1 C2 H2 119.3 3_656 . ?
N1 C2A C1A 120.2(10) . 3_656 ?
N1 C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 3_656 . ?
C3 N2 C7 108.8(4) . . ?
C3 N2 C15 111.1(4) . . ?
C11 N2 C3 109.3(4) . . ?
C11 N2 C7 110.7(4) . . ?
C11 N2 C15 109.0(4) . . ?
C15 N2 C7 108.0(5) . . ?
N2 C3 H3A 108.3 . . ?
N2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N2 115.8(4) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.3(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.2(5) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N2 115.9(5) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.4(6) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.7(7) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
N2 C11 C12 116.1(5) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.3(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.0(6) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 106.5 . . ?
N2 C15 H15B 106.5 . . ?
N2 C15 H15C 109.8 . . ?
N2 C15 H15D 109.8 . . ?
N2 C15 C19 109.5(9) . . ?
H15A C15 H15B 106.5 . . ?
H15C C15 H15D 108.2 . . ?
C16 C15 N2 123.5(9) . . ?
C16 C15 H15A 106.5 . . ?
C16 C15 H15B 106.5 . . ?
C19 C15 H15C 109.8 . . ?
C19 C15 H15D 109.8 . . ?
C15 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
C15 C16 C17 116.1(12) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.4(14) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 110.2 . . ?
C15 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 C15 107.3(12) . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.2(15) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
Re1 N1 C1 C2 179.4(6) . . . 3_656 ?
Re1 N1 C1A C2A 176.7(9) . . . 3_656 ?
Re1 N1 C2 C1 -179.4(6) . . . 3_656 ?
Re1 N1 C2A C1A -176.8(8) . . . 3_656 ?
C1 N1 C2 C1 -0.7(13) . . . 3_656 ?
C1A N1 C2A C1A 3.1(17) . . . 3_656 ?
C2 N1 C1 C2 0.7(13) . . . 3_656 ?
C2A N1 C1A C2A -3.2(18) . . . 3_656 ?
N2 C3 C4 C5 173.4(5) . . . . ?
N2 C7 C8 C9 -168.5(5) . . . . ?
N2 C11 C12 C13 177.7(4) . . . . ?
N2 C15 C16 C17 179.1(11) . . . . ?
N2 C15 C19 C20 -170.2(11) . . . . ?
C3 N2 C7 C8 -59.9(6) . . . . ?
C3 N2 C11 C12 169.8(4) . . . . ?
C3 N2 C15 C16 -43.2(13) . . . . ?
C3 N2 C15 C19 -55.1(10) . . . . ?
C3 C4 C5 C6 176.8(6) . . . . ?
C7 N2 C3 C4 -175.0(5) . . . . ?
C7 N2 C11 C12 50.0(6) . . . . ?
C7 N2 C15 C16 76.0(12) . . . . ?
C7 N2 C15 C19 64.1(9) . . . . ?
C7 C8 C9 C10 75.0(9) . . . . ?
C11 N2 C3 C4 64.0(6) . . . . ?
C11 N2 C7 C8 60.2(6) . . . . ?
C11 N2 C15 C16 -163.7(12) . . . . ?
C11 N2 C15 C19 -175.6(9) . . . . ?
C11 C12 C13 C14 -179.5(5) . . . . ?
C15 N2 C3 C4 -56.3(6) . . . . ?
C15 N2 C7 C8 179.4(5) . . . . ?
C15 N2 C11 C12 -68.6(6) . . . . ?
C15 C16 C17 C18 -69.0(19) . . . . ?
C15 C19 C20 C21 -49(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -1 -2 0.0974 2.0000 -1.0000 -2.0000 0.0648 0.1331 0.0198
0 -1 -2 0.1677 0.0000 -1.0000 -2.0000 0.0515 0.0671 -0.1054
-2 0 -1 0.1752 -2.0000 0.0000 -1.0000 -0.0030 -0.0287 -0.1782
-2 1 2 0.0772 -2.0000 1.0000 2.0000 -0.0648 -0.1331 -0.0198
0 0 1 0.1309 -0.0000 -0.0000 1.0000 -0.0103 -0.0373 0.0530
1 0 0 0.1533 1.0000 -0.0000 -0.0000 0.0067 0.0330 0.0626
0 -1 0 0.0345 -0.0000 -1.0000 -0.0000 0.0308 -0.0076 0.0007
0 1 0 0.0345 0.0000 1.0000 0.0000 -0.0308 0.0076 -0.0007
1 2 -1 0.0809 1.0000 2.0000 -1.0000 -0.0447 0.0854 0.0082
-3 30 -2 0.0327 -3.0000 30.0005 -2.0000 -0.9242 0.2021 -0.3141

_olex2_submission_special_instructions 'No special instructions were received'
