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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pyc_re
_database_code_depnum_ccdc_archive 'CCDC 1055519'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 Br4 N2 O3 Re, C16 H36 N'
_chemical_formula_sum            'C22 H41 Br4 N3 O3 Re'
_chemical_formula_weight         901.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H79 Br8 N6 O6 Re2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8626(4)
_cell_length_b                   14.7096(5)
_cell_length_c                   20.6473(7)
_cell_angle_alpha                83.720(3)
_cell_angle_beta                 74.333(3)
_cell_angle_gamma                69.949(3)
_cell_volume                     3258.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5945
_cell_measurement_theta_min      3.1988
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.239
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.0983
_exptl_crystal_size_mid          0.0756
_exptl_crystal_size_min          0.0344
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22869
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.199
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   41.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3475   67.0000  -75.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.3475   67.0000   28.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.3475  -67.0000  151.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00   36.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.3475   67.0000  104.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega -115.00  -90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -67.0000  -28.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  110.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   67.0000   28.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  144.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  -67.0000  151.0000 114

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  -67.0000   75.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   74.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   67.0000  104.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  -42.00  -10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3475  -38.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega -114.00  -28.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3475  -57.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       38.3475 -125.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 13 omega  -75.00  -43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -45.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  -30.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   74.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   77.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   80.00  168.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   45.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  -30.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  -45.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega  126.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   77.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 20 omega   72.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  111.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  178.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   45.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 23 omega   35.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  -94.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
 24 omega  153.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389  111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   86.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8389   30.0000 -180.0000 86
;
_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      0.0842575000
_diffrn_orient_matrix_UB_12      -0.0174528000
_diffrn_orient_matrix_UB_13      0.0484457000
_diffrn_orient_matrix_UB_21      0.0850048000
_diffrn_orient_matrix_UB_22      -0.0949963000
_diffrn_orient_matrix_UB_23      -0.0358136000
_diffrn_orient_matrix_UB_31      0.0777864000
_diffrn_orient_matrix_UB_32      0.0557258000
_diffrn_orient_matrix_UB_33      -0.0487603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9083
_reflns_number_total             11247
_reflns_odcompleteness_completeness 97.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.025
_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)+(0.0275P)²+2.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0773
_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, All O(H) groups
2. Others
 Sof(H33C)=Sof(H33D)=Sof(C34D)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C35D)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(C44D)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(2)
 Sof(H43C)=Sof(H43D)=Sof(C45D)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C11C(H11C,H11D), C12C(H12C,H12D), C13C(H13C,H13D), C21C(H21C,H21D), C22C(H22C,
 H22D), C23C(H23C,H23D), C31C(H31C,H31D), C32C(H32C,H32D), C33C(H33E,H33F),
 C41C(H41C,H41D), C42C(H42C,H42D), C43C(H43E,H43F), C11D(H11A,H11B), C12D(H12A,
 H12B), C13D(H13A,H13B), C21D(H21A,H21B), C22D(H22A,H22B), C23D(H23A,H23B),
 C31D(H31A,H31B), C32D(H32A,H32B), C33D(H33A,H33B), C33D(H33C,H33D), C41D(H41A,
 H41B), C42D(H42A,H42B), C43D(H43C,H43D), C43D(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C3A(H3AA), C4A(H4A), C5A(H5A), C1B(H1B), C3B(H3B), C4B(H4B), C5B(H5B)
3.c Tetrahedral OH refined with riding coordinates:
 O3A(H3A), O2B(H2B)
3.d Idealised Me refined as rotating group:
 C14C(H14D,H14E,H14F), C24C(H24D,H24E,H24F), C34C(H34D,H34E,H34F), C44C(H44D,
 H44E,H44F), C14D(H14A,H14B,H14C), C24D(H24A,H24B,H24C), C35D(H35A,H35B,H35C),
 C45D(H45A,H45B,H45C), C34D(H34A,H34B,H34C), C44D(H44A,H44B,H44C)
;
_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
Re1A Re 0.12990(3) 0.02192(2) 0.20845(2) 0.06994(8) Uani 1 1 d . . . . .
Br1A Br -0.04084(7) 0.10334(4) 0.14933(4) 0.08637(19) Uani 1 1 d . . . . .
Br2A Br -0.02592(8) 0.06799(7) 0.31900(4) 0.1036(2) Uani 1 1 d . . . . .
Br3A Br 0.30318(7) -0.04233(6) 0.26668(4) 0.0958(2) Uani 1 1 d . . . . .
Br4A Br 0.28585(8) -0.00083(5) 0.09567(4) 0.1014(2) Uani 1 1 d . . . . .
O1A O 0.0862(7) -0.1612(4) 0.2112(4) 0.146(2) Uani 1 1 d . . . . .
O2A O 0.1213(4) 0.3415(3) 0.04231(18) 0.0840(11) Uani 1 1 d . . . . .
O3A O 0.1690(5) 0.4531(3) 0.0829(2) 0.0951(13) Uani 1 1 d . . . . .
H3A H 0.2228 0.4542 0.0485 0.143 Uiso 1 1 calc R . . . .
N1A N 0.1071(6) -0.0892(4) 0.2099(3) 0.0981(17) Uani 1 1 d . . . . .
N2A N 0.1495(4) 0.1671(3) 0.20826(19) 0.0606(9) Uani 1 1 d . . . . .
C1A C 0.1473(5) 0.2249(4) 0.1537(2) 0.0599(11) Uani 1 1 d . . . . .
H1A H 0.1429 0.2009 0.1149 0.072 Uiso 1 1 calc R . . . .
C2A C 0.1513(4) 0.3173(3) 0.1512(2) 0.0581(10) Uani 1 1 d . . . . .
C3A C 0.1574(5) 0.3542(4) 0.2087(3) 0.0725(14) Uani 1 1 d . . . . .
H3AA H 0.1591 0.4168 0.2091 0.087 Uiso 1 1 calc R . . . .
C4A C 0.1609(6) 0.2947(5) 0.2655(3) 0.0787(15) Uani 1 1 d . . . . .
H4A H 0.1657 0.3170 0.3047 0.094 Uiso 1 1 calc R . . . .
C5A C 0.1573(5) 0.2031(4) 0.2636(2) 0.0710(13) Uani 1 1 d . . . . .
H5A H 0.1604 0.1640 0.3021 0.085 Uiso 1 1 calc R . . . .
C6A C 0.1478(5) 0.3738(4) 0.0873(3) 0.0650(12) Uani 1 1 d . . . . .
Re1B Re 0.77686(2) 0.58715(2) 0.35157(2) 0.06498(7) Uani 1 1 d . . . . .
Br1B Br 0.94696(7) 0.64263(7) 0.27492(3) 0.0964(2) Uani 1 1 d . . . . .
Br2B Br 0.93477(6) 0.45463(6) 0.39899(3) 0.0962(2) Uani 1 1 d . . . . .
Br3B Br 0.61261(5) 0.51798(5) 0.41727(3) 0.07622(15) Uani 1 1 d . . . . .
Br4B Br 0.61999(6) 0.70549(4) 0.29545(3) 0.07726(15) Uani 1 1 d . . . . .
O1B O 0.7299(7) 0.7250(5) 0.4543(3) 0.145(2) Uani 1 1 d . . . . .
O2B O 0.8668(5) 0.5817(3) 0.07630(19) 0.0907(13) Uani 1 1 d . . . . .
H2B H 0.9216 0.5783 0.0416 0.136 Uiso 1 1 calc R . . . .
O3B O 0.8234(5) 0.4633(3) 0.04078(19) 0.0931(13) Uani 1 1 d . . . . .
N1B N 0.7488(6) 0.6695(4) 0.4132(2) 0.0906(15) Uani 1 1 d . . . . .
N2B N 0.8092(4) 0.4856(3) 0.2708(2) 0.0631(10) Uani 1 1 d . . . . .
C1B C 0.8214(5) 0.5177(4) 0.2066(2) 0.0629(11) Uani 1 1 d . . . . .
H1B H 0.8249 0.5800 0.1965 0.075 Uiso 1 1 calc R . . . .
C2B C 0.8290(5) 0.4617(4) 0.1550(2) 0.0650(12) Uani 1 1 d . . . . .
C3B C 0.8270(6) 0.3679(4) 0.1693(3) 0.0773(15) Uani 1 1 d . . . . .
H3B H 0.8310 0.3288 0.1357 0.093 Uiso 1 1 calc R . . . .
C4B C 0.8187(6) 0.3341(4) 0.2350(3) 0.0801(15) Uani 1 1 d . . . . .
H4B H 0.8193 0.2710 0.2462 0.096 Uiso 1 1 calc R . . . .
C5B C 0.8097(5) 0.3947(4) 0.2838(3) 0.0723(14) Uani 1 1 d . . . . .
H5B H 0.8036 0.3712 0.3278 0.087 Uiso 1 1 calc R . . . .
C6B C 0.8404(5) 0.5031(4) 0.0854(3) 0.0684(13) Uani 1 1 d . . . . .
N1C N 0.2958(4) 0.0580(3) 0.8543(2) 0.0665(10) Uani 1 1 d . . . . .
C11C C 0.3457(6) 0.1400(4) 0.8557(3) 0.0755(14) Uani 1 1 d . . . . .
H11C H 0.4222 0.1291 0.8209 0.091 Uiso 1 1 calc R . . . .
H11D H 0.2868 0.2000 0.8444 0.091 Uiso 1 1 calc R . . . .
C12C C 0.3709(6) 0.1535(5) 0.9219(3) 0.0853(17) Uani 1 1 d . . . . .
H12C H 0.2936 0.1722 0.9564 0.102 Uiso 1 1 calc R . . . .
H12D H 0.4247 0.0929 0.9360 0.102 Uiso 1 1 calc R . . . .
C13C C 0.4315(7) 0.2305(6) 0.9136(4) 0.100(2) Uani 1 1 d . . . . .
H13C H 0.5069 0.2126 0.8777 0.120 Uiso 1 1 calc R . . . .
H13D H 0.3763 0.2913 0.9007 0.120 Uiso 1 1 calc R . . . .
C14C C 0.4621(8) 0.2439(8) 0.9769(4) 0.136(3) Uani 1 1 d . . . . .
H14D H 0.4960 0.2958 0.9704 0.204 Uiso 1 1 calc GR . . . .
H14E H 0.5216 0.1853 0.9880 0.204 Uiso 1 1 calc GR . . . .
H14F H 0.3881 0.2593 1.0129 0.204 Uiso 1 1 calc GR . . . .
C21C C 0.1806(6) 0.0657(4) 0.9103(3) 0.0761(14) Uani 1 1 d . . . . .
H21C H 0.1509 0.0134 0.9059 0.091 Uiso 1 1 calc R . . . .
H21D H 0.2032 0.0560 0.9529 0.091 Uiso 1 1 calc R . . . .
C22C C 0.0755(6) 0.1599(5) 0.9126(3) 0.0866(17) Uani 1 1 d . . . . .
H22C H 0.0603 0.1762 0.8683 0.104 Uiso 1 1 calc R . . . .
H22D H 0.0975 0.2114 0.9262 0.104 Uiso 1 1 calc R . . . .
C23C C -0.0403(8) 0.1507(7) 0.9622(4) 0.121(3) Uani 1 1 d . . . . .
H23C H -0.0627 0.1001 0.9477 0.145 Uiso 1 1 calc R . . . .
H23D H -0.0232 0.1317 1.0059 0.145 Uiso 1 1 calc R . . . .
C24C C -0.1461(9) 0.2419(8) 0.9685(5) 0.167(5) Uani 1 1 d . . . . .
H24D H -0.1722 0.2556 0.9273 0.250 Uiso 1 1 calc GR . . . .
H24E H -0.1213 0.2939 0.9775 0.250 Uiso 1 1 calc GR . . . .
H24F H -0.2135 0.2355 1.0047 0.250 Uiso 1 1 calc GR . . . .
C31C C 0.3967(6) -0.0356(5) 0.8619(3) 0.0833(16) Uani 1 1 d . . . . .
H31C H 0.4719 -0.0355 0.8285 0.100 Uiso 1 1 calc R . . . .
H31D H 0.4123 -0.0366 0.9058 0.100 Uiso 1 1 calc R . . . .
C32C C 0.3729(6) -0.1281(5) 0.8552(4) 0.0904(18) Uani 1 1 d . . . . .
H32C H 0.3139 -0.1391 0.8954 0.108 Uiso 1 1 calc R . . . .
H32D H 0.3373 -0.1221 0.8172 0.108 Uiso 1 1 calc R . . . .
C33C C 0.4904(8) -0.2121(6) 0.8453(5) 0.127(3) Uani 1 1 d . . . . .
H33E H 0.5466 -0.2025 0.8033 0.152 Uiso 1 1 calc R . . . .
H33F H 0.5293 -0.2137 0.8814 0.152 Uiso 1 1 calc R . . . .
C34C C 0.4722(10) -0.3071(7) 0.8439(7) 0.183(5) Uani 1 1 d . . . . .
H34D H 0.4498 -0.3112 0.8032 0.274 Uiso 1 1 calc GR . . . .
H34E H 0.4074 -0.3129 0.8820 0.274 Uiso 1 1 calc GR . . . .
H34F H 0.5478 -0.3585 0.8455 0.274 Uiso 1 1 calc GR . . . .
C41C C 0.2629(5) 0.0635(4) 0.7870(2) 0.0716(13) Uani 1 1 d . . . . .
H41C H 0.2142 0.0214 0.7899 0.086 Uiso 1 1 calc R . . . .
H41D H 0.2107 0.1291 0.7803 0.086 Uiso 1 1 calc R . . . .
C42C C 0.3712(5) 0.0362(5) 0.7257(3) 0.0773(15) Uani 1 1 d . . . . .
H42C H 0.4206 -0.0312 0.7296 0.093 Uiso 1 1 calc R . . . .
H42D H 0.4234 0.0755 0.7230 0.093 Uiso 1 1 calc R . . . .
C43C C 0.3247(7) 0.0516(6) 0.6623(3) 0.098(2) Uani 1 1 d . . . . .
H43E H 0.2731 0.0118 0.6651 0.118 Uiso 1 1 calc R . . . .
H43F H 0.2740 0.1188 0.6592 0.118 Uiso 1 1 calc R . . . .
C44C C 0.4298(8) 0.0266(8) 0.6000(3) 0.140(4) Uani 1 1 d . . . . .
H44D H 0.3970 0.0370 0.5611 0.211 Uiso 1 1 calc GR . . . .
H44E H 0.4795 -0.0401 0.6026 0.211 Uiso 1 1 calc GR . . . .
H44F H 0.4800 0.0669 0.5965 0.211 Uiso 1 1 calc GR . . . .
N1D N 0.2179(4) 0.6736(3) 0.3958(2) 0.0692(11) Uani 1 1 d . . . . .
C11D C 0.1908(6) 0.5781(5) 0.4079(3) 0.0901(18) Uani 1 1 d . . . . .
H11A H 0.1364 0.5789 0.4525 0.108 Uiso 1 1 calc R . . . .
H11B H 0.1462 0.5743 0.3758 0.108 Uiso 1 1 calc R . . . .
C12D C 0.3009(7) 0.4890(5) 0.4025(4) 0.099(2) Uani 1 1 d . . . . .
H12A H 0.3677 0.4978 0.3659 0.119 Uiso 1 1 calc R . . . .
H12B H 0.3282 0.4800 0.4437 0.119 Uiso 1 1 calc R . . . .
C13D C 0.2776(9) 0.4022(6) 0.3908(6) 0.136(4) Uani 1 1 d . . . . .
H13A H 0.2396 0.4144 0.3532 0.163 Uiso 1 1 calc R . . . .
H13B H 0.2189 0.3886 0.4302 0.163 Uiso 1 1 calc R . . . .
C14D C 0.3906(9) 0.3154(7) 0.3763(5) 0.151(4) Uani 1 1 d . . . . .
H14A H 0.4514 0.3294 0.3391 0.226 Uiso 1 1 calc GR . . . .
H14B H 0.3698 0.2624 0.3653 0.226 Uiso 1 1 calc GR . . . .
H14C H 0.4237 0.2982 0.4153 0.226 Uiso 1 1 calc GR . . . .
C21D C 0.0970(6) 0.7570(5) 0.3988(4) 0.0954(19) Uani 1 1 d . . . . .
H21A H 0.1168 0.8161 0.3852 0.114 Uiso 1 1 calc R . . . .
H21B H 0.0583 0.7457 0.3660 0.114 Uiso 1 1 calc R . . . .
C22D C 0.0065(7) 0.7726(6) 0.4640(4) 0.115(3) Uani 1 1 d . . . . .
H22A H 0.0486 0.7703 0.4987 0.138 Uiso 1 1 calc R . . . .
H22B H -0.0282 0.7202 0.4731 0.138 Uiso 1 1 calc R . . . .
C23D C -0.0976(7) 0.8675(6) 0.4677(4) 0.120(3) Uani 1 1 d . . . . .
H23A H -0.0626 0.9192 0.4530 0.144 Uiso 1 1 calc R . . . .
H23B H -0.1461 0.8664 0.4370 0.144 Uiso 1 1 calc R . . . .
C24D C -0.1812(11) 0.8889(9) 0.5366(5) 0.188(6) Uani 1 1 d . . . . .
H24A H -0.2452 0.9501 0.5357 0.282 Uiso 1 1 calc GR . . . .
H24B H -0.1342 0.8917 0.5671 0.282 Uiso 1 1 calc GR . . . .
H24C H -0.2178 0.8389 0.5511 0.282 Uiso 1 1 calc GR . . . .
C31D C 0.3058(7) 0.6742(6) 0.3269(4) 0.103(2) Uani 1 1 d . . . . .
H31A H 0.3076 0.7398 0.3170 0.123 Uiso 1 1 calc R . . . .
H31B H 0.3883 0.6340 0.3300 0.123 Uiso 1 1 calc R . . . .
C32D C 0.2811(9) 0.6420(7) 0.2698(4) 0.120(3) Uani 1 1 d . . . . .
H32A H 0.2759 0.5774 0.2804 0.144 Uiso 1 1 calc R . . . .
H32B H 0.1999 0.6838 0.2656 0.144 Uiso 1 1 calc R . . . .
C33D C 0.3670(11) 0.6390(9) 0.2046(5) 0.151(4) Uani 1 1 d . . . . .
H33A H 0.3611 0.7055 0.1914 0.181 Uiso 0.657(19) 1 calc R . P A 1
H33B H 0.4495 0.6073 0.2114 0.181 Uiso 0.657(19) 1 calc R . P A 1
H33C H 0.3302 0.6294 0.1704 0.181 Uiso 0.343(19) 1 calc R . P A 2
H33D H 0.3812 0.7008 0.1953 0.181 Uiso 0.343(19) 1 calc R . P A 2
C35D C 0.362(3) 0.5959(16) 0.1489(8) 0.246(16) Uani 0.657(19) 1 d . . P A 1
H35A H 0.3128 0.5539 0.1637 0.368 Uiso 0.657(19) 1 calc GR . P A 1
H35B H 0.4440 0.5589 0.1254 0.368 Uiso 0.657(19) 1 calc GR . P A 1
H35C H 0.3248 0.6452 0.1193 0.368 Uiso 0.657(19) 1 calc GR . P A 1
C41D C 0.2791(7) 0.6840(6) 0.4487(4) 0.107(2) Uani 1 1 d . . . . .
H41A H 0.2279 0.6735 0.4922 0.128 Uiso 1 1 calc R . . . .
H41B H 0.3578 0.6319 0.4427 0.128 Uiso 1 1 calc R . . . .
C42D C 0.3028(8) 0.7724(7) 0.4516(5) 0.143(4) Uani 1 1 d . . . . .
H42A H 0.2240 0.8244 0.4590 0.172 Uiso 1 1 calc R . . . .
H42B H 0.3523 0.7840 0.4078 0.172 Uiso 1 1 calc R . . . .
C43D C 0.3652(11) 0.7800(9) 0.5022(7) 0.173(6) Uani 1 1 d . . . . .
H43C H 0.4366 0.7222 0.5012 0.208 Uiso 0.58(2) 1 calc R . P B 2
H43D H 0.3949 0.8349 0.4907 0.208 Uiso 0.58(2) 1 calc R . P B 2
H43A H 0.3555 0.7272 0.5333 0.208 Uiso 0.42(2) 1 calc R . P B 1
H43B H 0.4519 0.7588 0.4780 0.208 Uiso 0.42(2) 1 calc R . P B 1
C45D C 0.292(2) 0.7905(15) 0.5633(9) 0.141(8) Uani 0.58(2) 1 d . . P B 2
H45A H 0.2312 0.8537 0.5671 0.212 Uiso 0.58(2) 1 calc GR . P B 2
H45B H 0.3408 0.7830 0.5952 0.212 Uiso 0.58(2) 1 calc GR . P B 2
H45C H 0.2521 0.7423 0.5722 0.212 Uiso 0.58(2) 1 calc GR . P B 2
C34D C 0.483(3) 0.564(2) 0.2003(17) 0.140(13) Uani 0.343(19) 1 d . . P A 2
H34A H 0.5157 0.5688 0.2371 0.209 Uiso 0.343(19) 1 calc GR . P A 2
H34B H 0.5400 0.5705 0.1585 0.209 Uiso 0.343(19) 1 calc GR . P A 2
H34C H 0.4714 0.5022 0.2024 0.209 Uiso 0.343(19) 1 calc GR . P A 2
C44D C 0.359(2) 0.8461(18) 0.5416(13) 0.141(12) Uani 0.42(2) 1 d . . P B 1
H44A H 0.4246 0.8725 0.5223 0.212 Uiso 0.42(2) 1 calc GR . P B 1
H44B H 0.3670 0.8177 0.5849 0.212 Uiso 0.42(2) 1 calc GR . P B 1
H44C H 0.2805 0.8968 0.5464 0.212 Uiso 0.42(2) 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1A Br1A 2.5256(6) . ?
Re1A Br2A 2.5073(9) . ?
Re1A Br3A 2.5136(7) . ?
Re1A Br4A 2.5252(8) . ?
Re1A N1A 1.742(5) . ?
Re1A N2A 2.225(4) . ?
O1A N1A 1.163(7) . ?
O2A C6A 1.243(6) . ?
O3A H3A 0.8200 . ?
O3A C6A 1.264(6) . ?
N2A C1A 1.336(6) . ?
N2A C5A 1.349(6) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.371(7) . ?
C2A C3A 1.386(7) . ?
C2A C6A 1.483(7) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.385(8) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.368(8) . ?
C5A H5A 0.9300 . ?
Re1B Br1B 2.5227(7) . ?
Re1B Br2B 2.5173(7) . ?
Re1B Br3B 2.5103(6) . ?
Re1B Br4B 2.5174(6) . ?
Re1B N1B 1.739(5) . ?
Re1B N2B 2.229(4) . ?
O1B N1B 1.167(7) . ?
O2B H2B 0.8200 . ?
O2B C6B 1.280(7) . ?
O3B C6B 1.238(6) . ?
N2B C1B 1.345(6) . ?
N2B C5B 1.333(7) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.382(7) . ?
C2B C3B 1.387(8) . ?
C2B C6B 1.487(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.383(8) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.376(8) . ?
C5B H5B 0.9300 . ?
N1C C11C 1.521(7) . ?
N1C C21C 1.513(7) . ?
N1C C31C 1.509(7) . ?
N1C C41C 1.530(6) . ?
C11C H11C 0.9700 . ?
C11C H11D 0.9700 . ?
C11C C12C 1.520(7) . ?
C12C H12C 0.9700 . ?
C12C H12D 0.9700 . ?
C12C C13C 1.510(9) . ?
C13C H13C 0.9700 . ?
C13C H13D 0.9700 . ?
C13C C14C 1.497(9) . ?
C14C H14D 0.9600 . ?
C14C H14E 0.9600 . ?
C14C H14F 0.9600 . ?
C21C H21C 0.9700 . ?
C21C H21D 0.9700 . ?
C21C C22C 1.508(8) . ?
C22C H22C 0.9700 . ?
C22C H22D 0.9700 . ?
C22C C23C 1.513(9) . ?
C23C H23C 0.9700 . ?
C23C H23D 0.9700 . ?
C23C C24C 1.479(12) . ?
C24C H24D 0.9600 . ?
C24C H24E 0.9600 . ?
C24C H24F 0.9600 . ?
C31C H31C 0.9700 . ?
C31C H31D 0.9700 . ?
C31C C32C 1.507(9) . ?
C32C H32C 0.9700 . ?
C32C H32D 0.9700 . ?
C32C C33C 1.494(9) . ?
C33C H33E 0.9700 . ?
C33C H33F 0.9700 . ?
C33C C34C 1.491(12) . ?
C34C H34D 0.9600 . ?
C34C H34E 0.9600 . ?
C34C H34F 0.9600 . ?
C41C H41C 0.9700 . ?
C41C H41D 0.9700 . ?
C41C C42C 1.515(7) . ?
C42C H42C 0.9700 . ?
C42C H42D 0.9700 . ?
C42C C43C 1.519(8) . ?
C43C H43E 0.9700 . ?
C43C H43F 0.9700 . ?
C43C C44C 1.507(9) . ?
C44C H44D 0.9600 . ?
C44C H44E 0.9600 . ?
C44C H44F 0.9600 . ?
N1D C11D 1.526(8) . ?
N1D C21D 1.526(7) . ?
N1D C31D 1.521(8) . ?
N1D C41D 1.512(7) . ?
C11D H11A 0.9700 . ?
C11D H11B 0.9700 . ?
C11D C12D 1.488(9) . ?
C12D H12A 0.9700 . ?
C12D H12B 0.9700 . ?
C12D C13D 1.452(10) . ?
C13D H13A 0.9700 . ?
C13D H13B 0.9700 . ?
C13D C14D 1.487(11) . ?
C14D H14A 0.9600 . ?
C14D H14B 0.9600 . ?
C14D H14C 0.9600 . ?
C21D H21A 0.9700 . ?
C21D H21B 0.9700 . ?
C21D C22D 1.461(9) . ?
C22D H22A 0.9700 . ?
C22D H22B 0.9700 . ?
C22D C23D 1.506(10) . ?
C23D H23A 0.9700 . ?
C23D H23B 0.9700 . ?
C23D C24D 1.492(11) . ?
C24D H24A 0.9600 . ?
C24D H24B 0.9600 . ?
C24D H24C 0.9600 . ?
C31D H31A 0.9700 . ?
C31D H31B 0.9700 . ?
C31D C32D 1.450(10) . ?
C32D H32A 0.9700 . ?
C32D H32B 0.9700 . ?
C32D C33D 1.448(11) . ?
C33D H33A 0.9700 . ?
C33D H33B 0.9700 . ?
C33D H33C 0.9700 . ?
C33D H33D 0.9700 . ?
C33D C35D 1.40(2) . ?
C33D C34D 1.43(3) . ?
C35D H35A 0.9600 . ?
C35D H35B 0.9600 . ?
C35D H35C 0.9600 . ?
C41D H41A 0.9700 . ?
C41D H41B 0.9700 . ?
C41D C42D 1.432(11) . ?
C42D H42A 0.9700 . ?
C42D H42B 0.9700 . ?
C42D C43D 1.467(11) . ?
C43D H43C 0.9700 . ?
C43D H43D 0.9700 . ?
C43D H43A 0.9700 . ?
C43D H43B 0.9700 . ?
C43D C45D 1.313(17) . ?
C43D C44D 1.306(19) . ?
C45D H45A 0.9600 . ?
C45D H45B 0.9600 . ?
C45D H45C 0.9600 . ?
C34D H34A 0.9600 . ?
C34D H34B 0.9600 . ?
C34D H34C 0.9600 . ?
C44D H44A 0.9600 . ?
C44D H44B 0.9600 . ?
C44D H44C 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
Br2A Re1A Br1A 89.02(3) . . ?
Br2A Re1A Br3A 90.90(3) . . ?
Br2A Re1A Br4A 172.22(3) . . ?
Br3A Re1A Br1A 174.03(2) . . ?
Br3A Re1A Br4A 90.10(3) . . ?
Br4A Re1A Br1A 89.19(3) . . ?
N1A Re1A Br1A 91.67(17) . . ?
N1A Re1A Br2A 92.0(2) . . ?
N1A Re1A Br3A 94.29(17) . . ?
N1A Re1A Br4A 95.6(2) . . ?
N1A Re1A N2A 177.3(2) . . ?
N2A Re1A Br1A 86.49(10) . . ?
N2A Re1A Br2A 86.02(11) . . ?
N2A Re1A Br3A 87.55(10) . . ?
N2A Re1A Br4A 86.32(11) . . ?
C6A O3A H3A 109.5 . . ?
O1A N1A Re1A 176.9(6) . . ?
C1A N2A Re1A 120.9(3) . . ?
C1A N2A C5A 116.8(4) . . ?
C5A N2A Re1A 122.1(3) . . ?
N2A C1A H1A 118.0 . . ?
N2A C1A C2A 124.1(4) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A C3A 118.7(5) . . ?
C1A C2A C6A 118.5(4) . . ?
C3A C2A C6A 122.8(5) . . ?
C2A C3A H3AA 121.1 . . ?
C4A C3A C2A 117.8(5) . . ?
C4A C3A H3AA 121.1 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(5) . . ?
C5A C4A H4A 120.0 . . ?
N2A C5A C4A 122.7(5) . . ?
N2A C5A H5A 118.7 . . ?
C4A C5A H5A 118.7 . . ?
O2A C6A O3A 124.2(5) . . ?
O2A C6A C2A 118.1(5) . . ?
O3A C6A C2A 117.7(5) . . ?
Br2B Re1B Br1B 90.24(3) . . ?
Br2B Re1B Br4B 173.51(3) . . ?
Br3B Re1B Br1B 173.23(3) . . ?
Br3B Re1B Br2B 89.24(2) . . ?
Br3B Re1B Br4B 89.23(2) . . ?
Br4B Re1B Br1B 90.52(3) . . ?
N1B Re1B Br1B 92.78(18) . . ?
N1B Re1B Br2B 94.3(2) . . ?
N1B Re1B Br3B 93.98(18) . . ?
N1B Re1B Br4B 92.1(2) . . ?
N1B Re1B N2B 178.1(2) . . ?
N2B Re1B Br1B 86.88(11) . . ?
N2B Re1B Br2B 87.59(10) . . ?
N2B Re1B Br3B 86.36(11) . . ?
N2B Re1B Br4B 86.02(10) . . ?
C6B O2B H2B 109.5 . . ?
O1B N1B Re1B 179.7(7) . . ?
C1B N2B Re1B 119.5(3) . . ?
C5B N2B Re1B 122.5(3) . . ?
C5B N2B C1B 117.8(5) . . ?
N2B C1B H1B 118.7 . . ?
N2B C1B C2B 122.5(5) . . ?
C2B C1B H1B 118.7 . . ?
C1B C2B C3B 119.1(5) . . ?
C1B C2B C6B 119.3(5) . . ?
C3B C2B C6B 121.6(5) . . ?
C2B C3B H3B 120.9 . . ?
C4B C3B C2B 118.1(5) . . ?
C4B C3B H3B 120.9 . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B C3B 119.4(5) . . ?
C5B C4B H4B 120.3 . . ?
N2B C5B C4B 123.0(5) . . ?
N2B C5B H5B 118.5 . . ?
C4B C5B H5B 118.5 . . ?
O2B C6B C2B 115.3(5) . . ?
O3B C6B O2B 123.7(5) . . ?
O3B C6B C2B 121.0(5) . . ?
C11C N1C C41C 108.2(4) . . ?
C21C N1C C11C 111.8(4) . . ?
C21C N1C C41C 108.4(4) . . ?
C31C N1C C11C 107.3(4) . . ?
C31C N1C C21C 109.8(4) . . ?
C31C N1C C41C 111.2(4) . . ?
N1C C11C H11C 108.2 . . ?
N1C C11C H11D 108.2 . . ?
H11C C11C H11D 107.4 . . ?
C12C C11C N1C 116.2(5) . . ?
C12C C11C H11C 108.2 . . ?
C12C C11C H11D 108.2 . . ?
C11C C12C H12C 109.7 . . ?
C11C C12C H12D 109.7 . . ?
H12C C12C H12D 108.2 . . ?
C13C C12C C11C 110.1(5) . . ?
C13C C12C H12C 109.7 . . ?
C13C C12C H12D 109.7 . . ?
C12C C13C H13C 109.2 . . ?
C12C C13C H13D 109.2 . . ?
H13C C13C H13D 107.9 . . ?
C14C C13C C12C 112.0(7) . . ?
C14C C13C H13C 109.2 . . ?
C14C C13C H13D 109.2 . . ?
C13C C14C H14D 109.5 . . ?
C13C C14C H14E 109.5 . . ?
C13C C14C H14F 109.5 . . ?
H14D C14C H14E 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?
N1C C21C H21C 108.4 . . ?
N1C C21C H21D 108.4 . . ?
H21C C21C H21D 107.4 . . ?
C22C C21C N1C 115.7(5) . . ?
C22C C21C H21C 108.4 . . ?
C22C C21C H21D 108.4 . . ?
C21C C22C H22C 109.7 . . ?
C21C C22C H22D 109.7 . . ?
C21C C22C C23C 109.8(6) . . ?
H22C C22C H22D 108.2 . . ?
C23C C22C H22C 109.7 . . ?
C23C C22C H22D 109.7 . . ?
C22C C23C H23C 109.1 . . ?
C22C C23C H23D 109.1 . . ?
H23C C23C H23D 107.8 . . ?
C24C C23C C22C 112.4(8) . . ?
C24C C23C H23C 109.1 . . ?
C24C C23C H23D 109.1 . . ?
C23C C24C H24D 109.5 . . ?
C23C C24C H24E 109.5 . . ?
C23C C24C H24F 109.5 . . ?
H24D C24C H24E 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
N1C C31C H31C 108.1 . . ?
N1C C31C H31D 108.1 . . ?
H31C C31C H31D 107.3 . . ?
C32C C31C N1C 116.9(5) . . ?
C32C C31C H31C 108.1 . . ?
C32C C31C H31D 108.1 . . ?
C31C C32C H32C 109.5 . . ?
C31C C32C H32D 109.5 . . ?
H32C C32C H32D 108.1 . . ?
C33C C32C C31C 110.7(6) . . ?
C33C C32C H32C 109.5 . . ?
C33C C32C H32D 109.5 . . ?
C32C C33C H33E 108.8 . . ?
C32C C33C H33F 108.8 . . ?
H33E C33C H33F 107.7 . . ?
C34C C33C C32C 113.6(8) . . ?
C34C C33C H33E 108.8 . . ?
C34C C33C H33F 108.8 . . ?
C33C C34C H34D 109.5 . . ?
C33C C34C H34E 109.5 . . ?
C33C C34C H34F 109.5 . . ?
H34D C34C H34E 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
N1C C41C H41C 108.3 . . ?
N1C C41C H41D 108.3 . . ?
H41C C41C H41D 107.4 . . ?
C42C C41C N1C 116.0(4) . . ?
C42C C41C H41C 108.3 . . ?
C42C C41C H41D 108.3 . . ?
C41C C42C H42C 109.6 . . ?
C41C C42C H42D 109.6 . . ?
C41C C42C C43C 110.1(5) . . ?
H42C C42C H42D 108.1 . . ?
C43C C42C H42C 109.6 . . ?
C43C C42C H42D 109.6 . . ?
C42C C43C H43E 109.3 . . ?
C42C C43C H43F 109.3 . . ?
H43E C43C H43F 107.9 . . ?
C44C C43C C42C 111.8(6) . . ?
C44C C43C H43E 109.3 . . ?
C44C C43C H43F 109.3 . . ?
C43C C44C H44D 109.5 . . ?
C43C C44C H44E 109.5 . . ?
C43C C44C H44F 109.5 . . ?
H44D C44C H44E 109.5 . . ?
H44D C44C H44F 109.5 . . ?
H44E C44C H44F 109.5 . . ?
C21D N1D C11D 109.3(5) . . ?
C31D N1D C11D 110.0(5) . . ?
C31D N1D C21D 109.2(5) . . ?
C41D N1D C11D 109.0(5) . . ?
C41D N1D C21D 110.8(5) . . ?
C41D N1D C31D 108.6(5) . . ?
N1D C11D H11A 108.3 . . ?
N1D C11D H11B 108.3 . . ?
H11A C11D H11B 107.4 . . ?
C12D C11D N1D 115.8(6) . . ?
C12D C11D H11A 108.3 . . ?
C12D C11D H11B 108.3 . . ?
C11D C12D H12A 108.8 . . ?
C11D C12D H12B 108.8 . . ?
H12A C12D H12B 107.7 . . ?
C13D C12D C11D 113.6(7) . . ?
C13D C12D H12A 108.8 . . ?
C13D C12D H12B 108.8 . . ?
C12D C13D H13A 108.8 . . ?
C12D C13D H13B 108.8 . . ?
C12D C13D C14D 113.9(8) . . ?
H13A C13D H13B 107.7 . . ?
C14D C13D H13A 108.8 . . ?
C14D C13D H13B 108.8 . . ?
C13D C14D H14A 109.5 . . ?
C13D C14D H14B 109.5 . . ?
C13D C14D H14C 109.5 . . ?
H14A C14D H14B 109.5 . . ?
H14A C14D H14C 109.5 . . ?
H14B C14D H14C 109.5 . . ?
N1D C21D H21A 108.3 . . ?
N1D C21D H21B 108.3 . . ?
H21A C21D H21B 107.4 . . ?
C22D C21D N1D 116.1(6) . . ?
C22D C21D H21A 108.3 . . ?
C22D C21D H21B 108.3 . . ?
C21D C22D H22A 108.9 . . ?
C21D C22D H22B 108.9 . . ?
C21D C22D C23D 113.4(7) . . ?
H22A C22D H22B 107.7 . . ?
C23D C22D H22A 108.9 . . ?
C23D C22D H22B 108.9 . . ?
C22D C23D H23A 108.9 . . ?
C22D C23D H23B 108.9 . . ?
H23A C23D H23B 107.7 . . ?
C24D C23D C22D 113.4(8) . . ?
C24D C23D H23A 108.9 . . ?
C24D C23D H23B 108.9 . . ?
C23D C24D H24A 109.5 . . ?
C23D C24D H24B 109.5 . . ?
C23D C24D H24C 109.5 . . ?
H24A C24D H24B 109.5 . . ?
H24A C24D H24C 109.5 . . ?
H24B C24D H24C 109.5 . . ?
N1D C31D H31A 107.7 . . ?
N1D C31D H31B 107.7 . . ?
H31A C31D H31B 107.1 . . ?
C32D C31D N1D 118.4(6) . . ?
C32D C31D H31A 107.7 . . ?
C32D C31D H31B 107.7 . . ?
C31D C32D H32A 107.7 . . ?
C31D C32D H32B 107.7 . . ?
H32A C32D H32B 107.1 . . ?
C33D C32D C31D 118.6(9) . . ?
C33D C32D H32A 107.7 . . ?
C33D C32D H32B 107.7 . . ?
C32D C33D H33A 106.6 . . ?
C32D C33D H33B 106.6 . . ?
C32D C33D H33C 109.0 . . ?
C32D C33D H33D 109.0 . . ?
H33A C33D H33B 106.6 . . ?
H33C C33D H33D 107.8 . . ?
C35D C33D C32D 122.8(14) . . ?
C35D C33D H33A 106.6 . . ?
C35D C33D H33B 106.6 . . ?
C34D C33D C32D 112.8(17) . . ?
C34D C33D H33C 109.0 . . ?
C34D C33D H33D 109.0 . . ?
C33D C35D H35A 109.5 . . ?
C33D C35D H35B 109.5 . . ?
C33D C35D H35C 109.5 . . ?
H35A C35D H35B 109.5 . . ?
H35A C35D H35C 109.5 . . ?
H35B C35D H35C 109.5 . . ?
N1D C41D H41A 107.5 . . ?
N1D C41D H41B 107.5 . . ?
H41A C41D H41B 107.0 . . ?
C42D C41D N1D 119.3(7) . . ?
C42D C41D H41A 107.5 . . ?
C42D C41D H41B 107.5 . . ?
C41D C42D H42A 107.7 . . ?
C41D C42D H42B 107.7 . . ?
C41D C42D C43D 118.4(10) . . ?
H42A C42D H42B 107.1 . . ?
C43D C42D H42A 107.7 . . ?
C43D C42D H42B 107.7 . . ?
C42D C43D H43C 109.1 . . ?
C42D C43D H43D 109.1 . . ?
C42D C43D H43A 102.8 . . ?
C42D C43D H43B 102.8 . . ?
H43C C43D H43D 107.8 . . ?
H43A C43D H43B 105.0 . . ?
C45D C43D C42D 112.7(14) . . ?
C45D C43D H43C 109.1 . . ?
C45D C43D H43D 109.1 . . ?
C44D C43D C42D 137.4(16) . . ?
C44D C43D H43A 102.8 . . ?
C44D C43D H43B 102.8 . . ?
C43D C45D H45A 109.5 . . ?
C43D C45D H45B 109.5 . . ?
C43D C45D H45C 109.5 . . ?
H45A C45D H45B 109.5 . . ?
H45A C45D H45C 109.5 . . ?
H45B C45D H45C 109.5 . . ?
C33D C34D H34A 109.5 . . ?
C33D C34D H34B 109.5 . . ?
C33D C34D H34C 109.5 . . ?
H34A C34D H34B 109.5 . . ?
H34A C34D H34C 109.5 . . ?
H34B C34D H34C 109.5 . . ?
C43D C44D H44A 109.5 . . ?
C43D C44D H44B 109.5 . . ?
C43D C44D H44C 109.5 . . ?
H44A C44D H44B 109.5 . . ?
H44A C44D H44C 109.5 . . ?
H44B C44D H44C 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
Re1A N2A C1A C2A 175.9(4) . . . . ?
Re1A N2A C5A C4A -175.4(4) . . . . ?
N2A C1A C2A C3A -0.3(8) . . . . ?
N2A C1A C2A C6A -179.8(5) . . . . ?
C1A N2A C5A C4A 1.1(8) . . . . ?
C1A C2A C3A C4A 0.9(8) . . . . ?
C1A C2A C6A O2A 11.5(8) . . . . ?
C1A C2A C6A O3A -170.3(5) . . . . ?
C2A C3A C4A C5A -0.5(9) . . . . ?
C3A C2A C6A O2A -168.0(5) . . . . ?
C3A C2A C6A O3A 10.2(8) . . . . ?
C3A C4A C5A N2A -0.5(9) . . . . ?
C5A N2A C1A C2A -0.7(8) . . . . ?
C6A C2A C3A C4A -179.6(5) . . . . ?
Re1B N2B C1B C2B -173.2(4) . . . . ?
Re1B N2B C5B C4B 174.1(4) . . . . ?
N2B C1B C2B C3B -1.6(8) . . . . ?
N2B C1B C2B C6B 179.1(5) . . . . ?
C1B N2B C5B C4B -1.7(8) . . . . ?
C1B C2B C3B C4B -0.7(9) . . . . ?
C1B C2B C6B O2B 13.2(8) . . . . ?
C1B C2B C6B O3B -165.9(6) . . . . ?
C2B C3B C4B C5B 1.6(9) . . . . ?
C3B C2B C6B O2B -166.2(6) . . . . ?
C3B C2B C6B O3B 14.8(9) . . . . ?
C3B C4B C5B N2B -0.4(10) . . . . ?
C5B N2B C1B C2B 2.8(8) . . . . ?
C6B C2B C3B C4B 178.7(5) . . . . ?
N1C C11C C12C C13C 174.4(6) . . . . ?
N1C C21C C22C C23C 169.6(5) . . . . ?
N1C C31C C32C C33C 164.7(6) . . . . ?
N1C C41C C42C C43C -176.1(5) . . . . ?
C11C N1C C21C C22C 55.8(6) . . . . ?
C11C N1C C31C C32C -174.2(5) . . . . ?
C11C N1C C41C C42C 70.9(6) . . . . ?
C11C C12C C13C C14C -178.1(6) . . . . ?
C21C N1C C11C C12C 54.3(7) . . . . ?
C21C N1C C31C C32C 64.0(6) . . . . ?
C21C N1C C41C C42C -167.6(5) . . . . ?
C21C C22C C23C C24C 178.1(8) . . . . ?
C31C N1C C11C C12C -66.2(6) . . . . ?
C31C N1C C21C C22C 174.8(5) . . . . ?
C31C N1C C41C C42C -46.7(7) . . . . ?
C31C C32C C33C C34C 175.3(8) . . . . ?
C41C N1C C11C C12C 173.7(5) . . . . ?
C41C N1C C21C C22C -63.5(6) . . . . ?
C41C N1C C31C C32C -56.0(7) . . . . ?
C41C C42C C43C C44C 179.2(7) . . . . ?
N1D C11D C12D C13D -159.6(7) . . . . ?
N1D C21D C22D C23D 167.5(7) . . . . ?
N1D C31D C32D C33D -177.7(8) . . . . ?
N1D C41D C42D C43D -178.4(8) . . . . ?
C11D N1D C21D C22D 65.4(8) . . . . ?
C11D N1D C31D C32D 46.1(9) . . . . ?
C11D N1D C41D C42D -174.1(7) . . . . ?
C11D C12D C13D C14D 172.3(8) . . . . ?
C21D N1D C11D C12D 176.5(5) . . . . ?
C21D N1D C31D C32D -73.8(8) . . . . ?
C21D N1D C41D C42D -53.8(9) . . . . ?
C21D C22D C23D C24D -172.8(9) . . . . ?
C31D N1D C11D C12D 56.7(7) . . . . ?
C31D N1D C21D C22D -174.3(7) . . . . ?
C31D N1D C41D C42D 66.1(8) . . . . ?
C31D C32D C33D C35D 170.2(16) . . . . ?
C31D C32D C33D C34D 70.5(18) . . . . ?
C41D N1D C11D C12D -62.2(7) . . . . ?
C41D N1D C21D C22D -54.8(9) . . . . ?
C41D N1D C31D C32D 165.3(7) . . . . ?
C41D C42D C43D C45D -74.1(16) . . . . ?
C41D C42D C43D C44D -142(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
1 6 -10 0.0462 1.3852 5.7052 -9.5523 -0.4456 -0.0821 0.8914
7 6 -1 0.0440 6.9291 5.6137 -0.7882 0.4477 0.0840 0.8903
6 0 10 0.0328 6.0644 -0.1511 9.6915 0.9831 0.1828 -0.0093
1 -5 11 0.0395 0.5051 -4.8478 10.7191 0.6465 0.1196 -0.7535
-7 -2 -7 0.0323 -7.4565 -2.4417 -6.5302 -0.9020 -0.1680 -0.3977
3 9 -1 0.0364 3.1179 9.2885 -1.1448 0.0451 -0.5763 0.8160
1 -7 -6 0.0115 1.1333 -7.1503 -6.1777 -0.0790 0.9968 -0.0091
-5 -2 8 0.0441 -4.5737 -1.6582 8.2294 0.0423 -0.5260 -0.8494
-1 7 6 0.0229 -1.1333 7.1503 6.1777 0.0790 -0.9968 0.0091

_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_pyc_ni
_database_code_depnum_ccdc_archive 'CCDC 1055520'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H28 Br4 N6 Ni O3 Re), C2 H3 N'
_chemical_formula_sum            'C70 H59 Br8 N13 Ni2 O6 Re2'
_chemical_formula_weight         2307.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H59 Br8 N13 Ni2 O6 Re2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.74860(10)
_cell_length_b                   19.72731(14)
_cell_length_c                   18.11565(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.2729(9)
_cell_angle_gamma                90
_cell_volume                     3986.91(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5880
_cell_measurement_theta_min      3.4089
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.474
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.3174
_exptl_crystal_size_mid          0.2854
_exptl_crystal_size_min          0.0591
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.588
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6776  125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6776   38.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega -129.00   48.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6776    0.0000  120.0000 177

#__ type_ start__ end____ width___ exp.time_
  4 omega   68.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6776   38.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6776 -125.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6776 -125.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338 -125.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   79.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -30.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   51.00   97.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -61.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   81.00  146.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   45.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega   98.00  142.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  125.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega  146.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  125.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   30.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338 -125.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338 -125.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   80.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 17 omega   96.00  131.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   81.0000  114.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   80.00  172.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   45.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega   51.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   15.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 20 omega  108.00  167.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  125.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  101.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -94.0000   30.0000 71
;
_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      -0.1106516000
_diffrn_orient_matrix_UB_12      0.0403841000
_diffrn_orient_matrix_UB_13      0.0030962000
_diffrn_orient_matrix_UB_21      -0.0248270000
_diffrn_orient_matrix_UB_22      -0.0537086000
_diffrn_orient_matrix_UB_23      0.0547606000
_diffrn_orient_matrix_UB_31      0.0787769000
_diffrn_orient_matrix_UB_32      0.0397953000
_diffrn_orient_matrix_UB_33      0.0707907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6768
_reflns_number_total             7024
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.126
_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)+(0.0346P)²+9.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36
 1.5 with sigma of 0.02
 C36-N7
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim N7: within 1.5A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Fixed Sof: N7(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_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 0.45679(2) 0.24305(2) -0.00220(2) 0.04287(8) Uani 1 1 d . . . . .
Br1 Br 0.24784(5) 0.22526(3) 0.00346(4) 0.06179(15) Uani 1 1 d . . . . .
Br2 Br 0.51952(6) 0.13013(3) 0.06103(4) 0.06653(16) Uani 1 1 d . . . . .
Br3 Br 0.67291(5) 0.26778(3) 0.00993(4) 0.06847(17) Uani 1 1 d . . . . .
Br4 Br 0.40066(6) 0.36184(3) -0.05192(4) 0.07035(18) Uani 1 1 d . . . . .
Ni1 Ni 0.24305(6) 0.49640(3) 0.26331(4) 0.03158(15) Uani 1 1 d . . . . .
O1 O 0.4128(5) 0.1916(4) -0.1597(3) 0.131(3) Uani 1 1 d . . . . .
O3 O 0.3057(3) 0.44609(15) 0.16792(16) 0.0426(7) Uani 1 1 d . . . . .
O2 O 0.3849(3) 0.42753(15) 0.29331(16) 0.0411(6) Uani 1 1 d . . . . .
N1 N 0.4280(4) 0.2114(3) -0.0963(3) 0.0743(15) Uani 1 1 d . . . . .
N2 N 0.4997(3) 0.28502(18) 0.1174(2) 0.0394(8) Uani 1 1 d . . . . .
N3 N 0.1163(3) 0.41733(18) 0.2221(2) 0.0381(7) Uani 1 1 d . . . . .
N4 N 0.0950(3) 0.55243(18) 0.1988(2) 0.0387(7) Uani 1 1 d . . . . .
N5 N 0.2555(3) 0.51938(16) 0.37681(18) 0.0336(7) Uani 1 1 d . . . . .
N6 N 0.3765(3) 0.56993(16) 0.28417(18) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.4318(4) 0.3337(2) 0.1349(2) 0.0383(9) Uani 1 1 d . . . . .
H1 H 0.3663 0.3504 0.0955 0.046 Uiso 1 1 calc R . . . .
C2 C 0.4557(4) 0.3599(2) 0.2088(2) 0.0395(9) Uani 1 1 d . . . . .
C3 C 0.5508(4) 0.3342(3) 0.2685(3) 0.0507(11) Uani 1 1 d . . . . .
H3 H 0.5668 0.3499 0.3191 0.061 Uiso 1 1 calc R . . . .
C4 C 0.6218(4) 0.2844(3) 0.2510(3) 0.0578(13) Uani 1 1 d . . . . .
H4 H 0.6868 0.2665 0.2898 0.069 Uiso 1 1 calc R . . . .
C5 C 0.5949(4) 0.2619(3) 0.1763(3) 0.0512(11) Uani 1 1 d . . . . .
H5 H 0.6441 0.2292 0.1650 0.061 Uiso 1 1 calc R . . . .
C6 C 0.3773(4) 0.4154(2) 0.2235(2) 0.0371(9) Uani 1 1 d . . . . .
C7 C 0.1262(4) 0.3514(2) 0.2367(3) 0.0488(11) Uani 1 1 d . . . . .
C8 C 0.0593(6) 0.3046(3) 0.1813(4) 0.0758(18) Uani 1 1 d . . . . .
H8 H 0.0681 0.2584 0.1917 0.091 Uiso 1 1 calc R . . . .
C9 C -0.0179(6) 0.3265(3) 0.1127(4) 0.0798(19) Uani 1 1 d . . . . .
H9 H -0.0590 0.2953 0.0753 0.096 Uiso 1 1 calc R . . . .
C10 C -0.0356(5) 0.3956(3) 0.0984(3) 0.0584(13) Uani 1 1 d . . . . .
C11 C -0.1223(5) 0.4235(4) 0.0306(3) 0.0712(17) Uani 1 1 d . . . . .
H11 H -0.1682 0.3945 -0.0077 0.085 Uiso 1 1 calc R . . . .
C12 C -0.1383(5) 0.4909(3) 0.0217(3) 0.0660(15) Uani 1 1 d . . . . .
H12 H -0.1965 0.5077 -0.0220 0.079 Uiso 1 1 calc R . . . .
C13 C -0.0670(4) 0.5373(3) 0.0784(3) 0.0512(11) Uani 1 1 d . . . . .
C14 C -0.0821(5) 0.6075(3) 0.0740(3) 0.0629(14) Uani 1 1 d . . . . .
H14 H -0.1386 0.6270 0.0312 0.075 Uiso 1 1 calc R . . . .
C15 C -0.0138(5) 0.6476(3) 0.1324(3) 0.0631(14) Uani 1 1 d . . . . .
H15 H -0.0263 0.6942 0.1305 0.076 Uiso 1 1 calc R . . . .
C16 C 0.0755(4) 0.6190(2) 0.1955(3) 0.0491(11) Uani 1 1 d . . . . .
C17 C 0.0217(4) 0.5116(2) 0.1434(2) 0.0425(9) Uani 1 1 d . . . . .
C18 C 0.0356(4) 0.4399(2) 0.1546(2) 0.0419(9) Uani 1 1 d . . . . .
C19 C 0.2060(5) 0.3262(3) 0.3132(3) 0.0577(12) Uani 1 1 d . . . . .
H19A H 0.1621 0.2955 0.3353 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.2338 0.3639 0.3477 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.2734 0.3030 0.3057 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.1468(5) 0.6630(3) 0.2605(3) 0.0619(14) Uani 1 1 d . . . . .
H20A H 0.2233 0.6724 0.2541 0.093 Uiso 1 1 calc GR . . . .
H20B H 0.1583 0.6402 0.3091 0.093 Uiso 1 1 calc GR . . . .
H20C H 0.1047 0.7048 0.2601 0.093 Uiso 1 1 calc GR . . . .
C21 C 0.1891(4) 0.4998(2) 0.4207(3) 0.0412(9) Uani 1 1 d . . . . .
C22 C 0.2293(5) 0.5105(2) 0.5012(3) 0.0507(11) Uani 1 1 d . . . . .
H22 H 0.1825 0.4958 0.5311 0.061 Uiso 1 1 calc R . . . .
C23 C 0.3348(5) 0.5418(2) 0.5363(2) 0.0484(11) Uani 1 1 d . . . . .
H23 H 0.3612 0.5474 0.5900 0.058 Uiso 1 1 calc R . . . .
C24 C 0.4041(4) 0.5656(2) 0.4915(2) 0.0402(9) Uani 1 1 d . . . . .
C25 C 0.5135(4) 0.6021(2) 0.5228(3) 0.0481(11) Uani 1 1 d . . . . .
H25 H 0.5426 0.6099 0.5761 0.058 Uiso 1 1 calc R . . . .
C26 C 0.5758(4) 0.6255(2) 0.4771(3) 0.0488(11) Uani 1 1 d . . . . .
H26 H 0.6473 0.6487 0.4992 0.059 Uiso 1 1 calc R . . . .
C27 C 0.5328(4) 0.6150(2) 0.3949(2) 0.0405(9) Uani 1 1 d . . . . .
C28 C 0.5917(4) 0.6391(3) 0.3435(3) 0.0515(11) Uani 1 1 d . . . . .
H28 H 0.6659 0.6602 0.3628 0.062 Uiso 1 1 calc R . . . .
C29 C 0.5400(4) 0.6315(2) 0.2659(3) 0.0513(11) Uani 1 1 d . . . . .
H29 H 0.5775 0.6488 0.2318 0.062 Uiso 1 1 calc R . . . .
C30 C 0.4302(4) 0.5976(2) 0.2368(2) 0.0407(9) Uani 1 1 d . . . . .
C31 C 0.4260(3) 0.57895(19) 0.3624(2) 0.0332(8) Uani 1 1 d . . . . .
C32 C 0.3606(3) 0.55326(19) 0.4114(2) 0.0333(8) Uani 1 1 d . . . . .
C33 C 0.0700(5) 0.4679(3) 0.3826(3) 0.0567(12) Uani 1 1 d . . . . .
H33A H 0.0461 0.4765 0.3277 0.085 Uiso 1 1 calc GR . . . .
H33B H 0.0118 0.4869 0.4039 0.085 Uiso 1 1 calc GR . . . .
H33C H 0.0756 0.4199 0.3917 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.3686(5) 0.5931(3) 0.1505(3) 0.0583(13) Uani 1 1 d . . . . .
H34A H 0.3454 0.6377 0.1301 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.2986 0.5651 0.1406 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.4224 0.5738 0.1259 0.087 Uiso 1 1 calc GR . . . .
N7 N 0.667(2) 0.4566(8) 0.1369(12) 0.140(8) Uani 0.5 1 d D U P . .
C35 C 0.719(2) 0.4818(10) 0.2778(15) 0.146(10) Uani 0.5 1 d D U P . .
H35A H 0.6439 0.4843 0.2882 0.219 Uiso 0.5 1 calc GR . P . .
H35B H 0.7625 0.5233 0.2935 0.219 Uiso 0.5 1 calc GR . P . .
H35C H 0.7652 0.4446 0.3063 0.219 Uiso 0.5 1 calc GR . P . .
C36 C 0.699(2) 0.4721(9) 0.2012(14) 0.147(12) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Br1 2.5136(6) . ?
Re1 Br2 2.5076(6) . ?
Re1 Br3 2.5265(6) . ?
Re1 Br4 2.5230(6) . ?
Re1 N1 1.746(5) . ?
Re1 N2 2.224(4) . ?
Ni1 O3 2.304(3) . ?
Ni1 O2 2.086(3) . ?
Ni1 N3 2.124(3) . ?
Ni1 N4 2.083(3) . ?
Ni1 N5 2.065(3) . ?
Ni1 N6 2.082(3) . ?
Ni1 C6 2.505(4) . ?
O1 N1 1.172(6) . ?
O3 C6 1.248(5) . ?
O2 C6 1.262(5) . ?
N2 C1 1.348(5) . ?
N2 C5 1.360(6) . ?
N3 C7 1.325(6) . ?
N3 C18 1.366(5) . ?
N4 C16 1.332(6) . ?
N4 C17 1.362(6) . ?
N5 C21 1.334(5) . ?
N5 C32 1.370(5) . ?
N6 C30 1.330(5) . ?
N6 C31 1.365(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(6) . ?
C2 C3 1.384(6) . ?
C2 C6 1.508(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.408(7) . ?
C7 C19 1.493(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(9) . ?
C10 C11 1.437(8) . ?
C10 C18 1.402(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.345(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.433(8) . ?
C13 C14 1.396(8) . ?
C13 C17 1.400(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(7) . ?
C16 C20 1.491(7) . ?
C17 C18 1.431(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.401(6) . ?
C21 C33 1.491(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.352(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(7) . ?
C24 C25 1.426(7) . ?
C24 C32 1.401(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.348(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.430(6) . ?
C27 C28 1.405(7) . ?
C27 C31 1.401(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.354(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(6) . ?
C30 C34 1.505(6) . ?
C31 C32 1.436(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N7 C36 1.146(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.347(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
Br1 Re1 Br3 172.37(2) . . ?
Br1 Re1 Br4 89.71(2) . . ?
Br2 Re1 Br1 90.48(2) . . ?
Br2 Re1 Br3 89.33(2) . . ?
Br2 Re1 Br4 174.09(2) . . ?
Br4 Re1 Br3 89.70(2) . . ?
N1 Re1 Br1 95.56(18) . . ?
N1 Re1 Br2 93.86(19) . . ?
N1 Re1 Br3 92.07(18) . . ?
N1 Re1 Br4 92.00(19) . . ?
N1 Re1 N2 177.9(2) . . ?
N2 Re1 Br1 86.46(9) . . ?
N2 Re1 Br2 86.64(9) . . ?
N2 Re1 Br3 85.92(9) . . ?
N2 Re1 Br4 87.48(9) . . ?
O3 Ni1 C6 29.70(12) . . ?
O2 Ni1 O3 59.86(11) . . ?
O2 Ni1 N3 91.61(13) . . ?
O2 Ni1 C6 30.20(12) . . ?
N3 Ni1 O3 76.92(12) . . ?
N3 Ni1 C6 82.27(13) . . ?
N4 Ni1 O3 102.39(12) . . ?
N4 Ni1 O2 161.85(13) . . ?
N4 Ni1 N3 79.78(14) . . ?
N4 Ni1 C6 131.86(14) . . ?
N5 Ni1 O3 154.36(12) . . ?
N5 Ni1 O2 94.72(12) . . ?
N5 Ni1 N3 109.50(13) . . ?
N5 Ni1 N4 103.19(13) . . ?
N5 Ni1 N6 81.50(13) . . ?
N5 Ni1 C6 124.91(13) . . ?
N6 Ni1 O3 92.11(12) . . ?
N6 Ni1 O2 84.93(12) . . ?
N6 Ni1 N3 168.74(13) . . ?
N6 Ni1 N4 100.43(13) . . ?
N6 Ni1 C6 89.46(13) . . ?
C6 O3 Ni1 84.1(2) . . ?
C6 O2 Ni1 93.6(2) . . ?
O1 N1 Re1 177.1(7) . . ?
C1 N2 Re1 121.6(3) . . ?
C1 N2 C5 117.1(4) . . ?
C5 N2 Re1 121.2(3) . . ?
C7 N3 Ni1 130.0(3) . . ?
C7 N3 C18 119.4(4) . . ?
C18 N3 Ni1 106.8(3) . . ?
C16 N4 Ni1 130.6(3) . . ?
C16 N4 C17 119.4(4) . . ?
C17 N4 Ni1 108.9(3) . . ?
C21 N5 Ni1 131.1(3) . . ?
C21 N5 C32 118.7(3) . . ?
C32 N5 Ni1 109.5(3) . . ?
C30 N6 Ni1 130.6(3) . . ?
C30 N6 C31 118.9(3) . . ?
C31 N6 Ni1 109.3(3) . . ?
N2 C1 H1 118.7 . . ?
N2 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 C6 119.5(4) . . ?
C3 C2 C6 121.1(4) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 123.2(4) . . ?
N2 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O3 C6 Ni1 66.2(2) . . ?
O3 C6 O2 122.3(4) . . ?
O3 C6 C2 120.3(4) . . ?
O2 C6 Ni1 56.2(2) . . ?
O2 C6 C2 117.3(4) . . ?
C2 C6 Ni1 171.5(3) . . ?
N3 C7 C8 120.4(5) . . ?
N3 C7 C19 120.1(4) . . ?
C8 C7 C19 119.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 124.0(5) . . ?
C9 C10 C18 117.1(5) . . ?
C18 C10 C11 118.9(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 123.8(5) . . ?
C14 C13 C17 117.1(5) . . ?
C17 C13 C12 119.0(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
N4 C16 C15 120.4(5) . . ?
N4 C16 C20 119.5(4) . . ?
C15 C16 C20 120.0(5) . . ?
N4 C17 C13 122.5(4) . . ?
N4 C17 C18 117.6(4) . . ?
C13 C17 C18 119.9(4) . . ?
N3 C18 C10 122.4(4) . . ?
N3 C18 C17 117.7(4) . . ?
C10 C18 C17 119.8(4) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 120.5(4) . . ?
N5 C21 C33 119.0(4) . . ?
C22 C21 C33 120.4(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 123.7(4) . . ?
C23 C24 C32 116.9(4) . . ?
C32 C24 C25 119.4(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 123.6(4) . . ?
C31 C27 C26 119.2(4) . . ?
C31 C27 C28 117.1(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
N6 C30 C29 121.3(4) . . ?
N6 C30 C34 118.4(4) . . ?
C29 C30 C34 120.3(4) . . ?
N6 C31 C27 122.4(4) . . ?
N6 C31 C32 117.3(3) . . ?
C27 C31 C32 120.2(4) . . ?
N5 C32 C24 122.8(4) . . ?
N5 C32 C31 118.0(3) . . ?
C24 C32 C31 119.1(4) . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N7 C36 C35 168(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N2 C1 C2 179.1(3) . . . . ?
Re1 N2 C5 C4 -177.4(4) . . . . ?
Ni1 O3 C6 O2 -3.9(4) . . . . ?
Ni1 O3 C6 C2 173.9(4) . . . . ?
Ni1 O2 C6 O3 4.3(4) . . . . ?
Ni1 O2 C6 C2 -173.6(3) . . . . ?
Ni1 N3 C7 C8 -151.3(5) . . . . ?
Ni1 N3 C7 C19 30.4(7) . . . . ?
Ni1 N3 C18 C10 158.3(4) . . . . ?
Ni1 N3 C18 C17 -24.0(5) . . . . ?
Ni1 N4 C16 C15 161.0(4) . . . . ?
Ni1 N4 C16 C20 -20.7(7) . . . . ?
Ni1 N4 C17 C13 -162.5(4) . . . . ?
Ni1 N4 C17 C18 19.3(5) . . . . ?
Ni1 N5 C21 C22 166.5(3) . . . . ?
Ni1 N5 C21 C33 -15.0(6) . . . . ?
Ni1 N5 C32 C24 -169.0(3) . . . . ?
Ni1 N5 C32 C31 13.2(4) . . . . ?
Ni1 N6 C30 C29 -161.5(4) . . . . ?
Ni1 N6 C30 C34 20.0(6) . . . . ?
Ni1 N6 C31 C27 167.2(3) . . . . ?
Ni1 N6 C31 C32 -16.4(4) . . . . ?
N2 C1 C2 C3 -1.9(7) . . . . ?
N2 C1 C2 C6 178.7(4) . . . . ?
N3 C7 C8 C9 -1.2(10) . . . . ?
N4 C17 C18 N3 3.8(6) . . . . ?
N4 C17 C18 C10 -178.4(4) . . . . ?
N5 C21 C22 C23 1.2(7) . . . . ?
N6 C31 C32 N5 2.3(5) . . . . ?
N6 C31 C32 C24 -175.6(4) . . . . ?
C1 N2 C5 C4 1.8(7) . . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C1 C2 C6 O3 -13.0(6) . . . . ?
C1 C2 C6 O2 164.9(4) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C2 C6 O3 167.6(4) . . . . ?
C3 C2 C6 O2 -14.5(6) . . . . ?
C3 C4 C5 N2 -1.3(9) . . . . ?
C5 N2 C1 C2 -0.1(6) . . . . ?
C6 C2 C3 C4 -178.3(5) . . . . ?
C7 N3 C18 C10 -1.9(7) . . . . ?
C7 N3 C18 C17 175.8(4) . . . . ?
C7 C8 C9 C10 -3.1(11) . . . . ?
C8 C9 C10 C11 -174.7(7) . . . . ?
C8 C9 C10 C18 4.6(10) . . . . ?
C9 C10 C11 C12 177.3(7) . . . . ?
C9 C10 C18 N3 -2.3(8) . . . . ?
C9 C10 C18 C17 -180.0(5) . . . . ?
C10 C11 C12 C13 1.8(10) . . . . ?
C11 C10 C18 N3 177.1(5) . . . . ?
C11 C10 C18 C17 -0.6(8) . . . . ?
C11 C12 C13 C14 -177.6(6) . . . . ?
C11 C12 C13 C17 1.0(9) . . . . ?
C12 C13 C14 C15 177.0(5) . . . . ?
C12 C13 C17 N4 178.3(5) . . . . ?
C12 C13 C17 C18 -3.6(7) . . . . ?
C13 C14 C15 C16 2.9(9) . . . . ?
C13 C17 C18 N3 -174.5(4) . . . . ?
C13 C17 C18 C10 3.3(7) . . . . ?
C14 C13 C17 N4 -3.0(7) . . . . ?
C14 C13 C17 C18 175.2(4) . . . . ?
C14 C15 C16 N4 0.4(8) . . . . ?
C14 C15 C16 C20 -177.9(5) . . . . ?
C16 N4 C17 C13 6.3(7) . . . . ?
C16 N4 C17 C18 -171.9(4) . . . . ?
C17 N4 C16 C15 -4.9(7) . . . . ?
C17 N4 C16 C20 173.4(4) . . . . ?
C17 C13 C14 C15 -1.6(8) . . . . ?
C18 N3 C7 C8 3.7(7) . . . . ?
C18 N3 C7 C19 -174.6(4) . . . . ?
C18 C10 C11 C12 -2.0(9) . . . . ?
C19 C7 C8 C9 177.0(6) . . . . ?
C21 N5 C32 C24 3.0(6) . . . . ?
C21 N5 C32 C31 -174.9(4) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C22 C23 C24 C25 176.8(4) . . . . ?
C22 C23 C24 C32 -2.2(6) . . . . ?
C23 C24 C25 C26 -178.4(5) . . . . ?
C23 C24 C32 N5 -0.2(6) . . . . ?
C23 C24 C32 C31 177.7(4) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C24 C32 N5 -179.2(4) . . . . ?
C25 C24 C32 C31 -1.3(6) . . . . ?
C25 C26 C27 C28 178.7(5) . . . . ?
C25 C26 C27 C31 -1.1(7) . . . . ?
C26 C27 C28 C29 -174.8(5) . . . . ?
C26 C27 C31 N6 176.6(4) . . . . ?
C26 C27 C31 C32 0.3(6) . . . . ?
C27 C28 C29 C30 -2.3(8) . . . . ?
C27 C31 C32 N5 178.9(4) . . . . ?
C27 C31 C32 C24 0.9(6) . . . . ?
C28 C27 C31 N6 -3.2(6) . . . . ?
C28 C27 C31 C32 -179.5(4) . . . . ?
C28 C29 C30 N6 -2.6(7) . . . . ?
C28 C29 C30 C34 175.9(5) . . . . ?
C30 N6 C31 C27 -1.5(6) . . . . ?
C30 N6 C31 C32 175.0(4) . . . . ?
C31 N6 C30 C29 4.4(6) . . . . ?
C31 N6 C30 C34 -174.1(4) . . . . ?
C31 C27 C28 C29 5.0(7) . . . . ?
C32 N5 C21 C22 -3.5(6) . . . . ?
C32 N5 C21 C33 175.1(4) . . . . ?
C32 C24 C25 C26 0.6(7) . . . . ?
C33 C21 C22 C23 -177.4(5) . . . . ?

_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
1 0 -1 0.0295 0.9994 -0.0000 -0.9997 -0.1137 -0.0796 0.0080
-1 0 1 0.0295 -0.9994 0.0000 0.9997 0.1137 0.0796 -0.0080
2 3 2 0.1306 1.9992 3.0000 2.0003 -0.0939 -0.1012 0.4185
-1 -2 -3 0.1748 -0.9997 -2.0002 -3.0001 0.0206 -0.0320 -0.3707
1 -3 -1 0.1138 0.9993 -2.9997 -0.9995 -0.2348 0.0816 -0.1114
1 0 1 0.0968 0.9995 0.0002 1.0003 -0.1075 0.0300 0.1496
0 -1 -1 0.1448 -0.0001 -1.0000 -0.9999 -0.0435 -0.0010 -0.1106
3 -2 -3 0.0529 2.9983 -1.9999 -2.9990 -0.4218 -0.1313 -0.0557
1 0 0 0.0632 0.9995 0.0001 0.0003 -0.1106 -0.0248 0.0788
2 3 -2 0.0917 1.9990 2.9995 -1.9997 -0.1063 -0.3202 0.1353
1 1 -3 0.1115 0.9994 0.9996 -2.9998 -0.0795 -0.2428 -0.0939
0 1 0 0.1355 0.0000 0.9999 -0.0001 0.0404 -0.0537 0.0398
-1 3 -2 0.1524 -0.9995 2.9993 -2.0006 0.2255 -0.2458 -0.1010

_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_pyc_co
_database_code_depnum_ccdc_archive 'CCDC 1055521'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H28 Br4 Co N6 O3 Re), C H4 O'
_chemical_formula_sum            'C69 H60 Br8 Co2 N12 O7 Re2'
_chemical_formula_weight         2298.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H28 O4 N6 Br4 Co1 Re1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7505(2)
_cell_length_b                   19.9118(3)
_cell_length_c                   18.0279(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.768(2)
_cell_angle_gamma                90
_cell_volume                     4016.86(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6001
_cell_measurement_theta_min      3.3991
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.043
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.1743
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6776   57.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6776   38.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6776  -38.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6776 -125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6776 -125.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -45.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -30.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -45.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  102.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   15.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338   15.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -30.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -45.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   56.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -30.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   53.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -45.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   34.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6338  -94.0000   90.0000 53
;
_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      -0.0151306000
_diffrn_orient_matrix_UB_12      0.0552518000
_diffrn_orient_matrix_UB_13      0.0560486000
_diffrn_orient_matrix_UB_21      -0.1339927000
_diffrn_orient_matrix_UB_22      -0.0168929000
_diffrn_orient_matrix_UB_23      -0.0205225000
_diffrn_orient_matrix_UB_31      0.0278620000
_diffrn_orient_matrix_UB_32      -0.0514450000
_diffrn_orient_matrix_UB_33      0.0669949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6321
_reflns_number_total             7086
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7086
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.052
_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)+(0.0574P)²+10.7026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C35-O4
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) O4(0.5) H4A(0.5)
4.a Riding coordinates:
 C35(H35A,H35B,H35C)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
4.c Tetrahedral OH refined with riding coordinates:
 O4(H4A)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.45398(2) 0.26157(2) 0.49695(2) 0.04769(11) Uani 1 1 d . . . . .
Br1 Br 0.39585(8) 0.14608(5) 0.44169(6) 0.0787(3) Uani 1 1 d . . . . .
Br2 Br 0.24679(7) 0.27734(4) 0.50646(6) 0.0711(2) Uani 1 1 d . . . . .
Br3 Br 0.51780(9) 0.37137(4) 0.56541(6) 0.0732(2) Uani 1 1 d . . . . .
Br4 Br 0.66809(7) 0.23820(5) 0.50390(6) 0.0763(3) Uani 1 1 d . . . . .
Co1 Co 0.24012(8) 0.00325(4) 0.76439(5) 0.0355(2) Uani 1 1 d . . . . .
O1 O 0.4073(8) 0.3181(6) 0.3417(4) 0.154(5) Uani 1 1 d . . . . .
O2 O 0.3852(4) 0.0694(2) 0.7883(2) 0.0500(10) Uani 1 1 d . . . . .
O3 O 0.3029(4) 0.0563(2) 0.6622(3) 0.0542(10) Uani 1 1 d . . . . .
N1 N 0.4234(7) 0.2968(5) 0.4051(4) 0.091(3) Uani 1 1 d . . . . .
N2 N 0.4993(4) 0.2161(2) 0.6148(3) 0.0430(10) Uani 1 1 d . . . . .
N3 N 0.1115(4) 0.0818(3) 0.7193(3) 0.0439(11) Uani 1 1 d . . . . .
N4 N 0.0911(4) -0.0526(3) 0.6979(3) 0.0447(11) Uani 1 1 d . . . . .
N5 N 0.2576(4) -0.0193(2) 0.8813(2) 0.0368(9) Uani 1 1 d . . . . .
N6 N 0.3769(4) -0.0721(2) 0.7869(2) 0.0358(9) Uani 1 1 d . . . . .
C6 C 0.3760(5) 0.0845(3) 0.7191(3) 0.0443(13) Uani 1 1 d . . . . .
C2 C 0.4550(6) 0.1394(3) 0.7050(4) 0.0464(13) Uani 1 1 d . . . . .
C1 C 0.4310(5) 0.1675(3) 0.6316(3) 0.0428(12) Uani 1 1 d . . . . .
H1 H 0.3649 0.1522 0.5922 0.051 Uiso 1 1 calc R . . . .
C5 C 0.5942(6) 0.2373(4) 0.6739(4) 0.0550(16) Uani 1 1 d . . . . .
H5 H 0.6443 0.2695 0.6630 0.066 Uiso 1 1 calc R . . . .
C4 C 0.6207(6) 0.2141(4) 0.7489(5) 0.0653(19) Uani 1 1 d . . . . .
H4 H 0.6849 0.2316 0.7882 0.078 Uiso 1 1 calc R . . . .
C3 C 0.5501(6) 0.1645(4) 0.7648(4) 0.0591(17) Uani 1 1 d . . . . .
H3 H 0.5660 0.1479 0.8151 0.071 Uiso 1 1 calc R . . . .
C7 C 0.1221(7) 0.1482(3) 0.7324(4) 0.0556(16) Uani 1 1 d . . . . .
C8 C 0.0555(9) 0.1937(4) 0.6779(6) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.0653 0.2396 0.6872 0.106 Uiso 1 1 calc R . . . .
C9 C -0.0243(9) 0.1710(5) 0.6108(6) 0.093(3) Uani 1 1 d . . . . .
H9 H -0.0682 0.2016 0.5742 0.112 Uiso 1 1 calc R . . . .
C10 C -0.0409(7) 0.1025(5) 0.5962(5) 0.072(2) Uani 1 1 d . . . . .
C11 C -0.1268(8) 0.0740(6) 0.5294(5) 0.087(3) Uani 1 1 d . . . . .
H11 H -0.1731 0.1026 0.4912 0.104 Uiso 1 1 calc R . . . .
C12 C -0.1423(7) 0.0085(6) 0.5205(5) 0.079(3) Uani 1 1 d . . . . .
H12 H -0.2003 -0.0082 0.4769 0.094 Uiso 1 1 calc R . . . .
C13 C -0.0704(6) -0.0375(4) 0.5773(4) 0.0592(18) Uani 1 1 d . . . . .
C14 C -0.0843(7) -0.1072(5) 0.5724(5) 0.078(3) Uani 1 1 d . . . . .
H14 H -0.1393 -0.1265 0.5293 0.094 Uiso 1 1 calc R . . . .
C15 C -0.0166(8) -0.1471(4) 0.6314(5) 0.074(2) Uani 1 1 d . . . . .
H15 H -0.0294 -0.1932 0.6298 0.089 Uiso 1 1 calc R . . . .
C16 C 0.0712(6) -0.1189(3) 0.6939(4) 0.0551(16) Uani 1 1 d . . . . .
C17 C 0.0177(5) -0.0119(3) 0.6425(3) 0.0477(14) Uani 1 1 d . . . . .
C18 C 0.0305(5) 0.0593(3) 0.6532(3) 0.0472(14) Uani 1 1 d . . . . .
C19 C 0.2038(7) 0.1728(4) 0.8074(5) 0.0654(18) Uani 1 1 d . . . . .
H19A H 0.2267 0.1361 0.8433 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.1639 0.2064 0.8286 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.2738 0.1920 0.7989 0.098 Uiso 1 1 calc GR . . . .
C20 C 0.1419(8) -0.1618(4) 0.7592(5) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.2172 -0.1727 0.7516 0.105 Uiso 1 1 calc GR . . . .
H20B H 0.0986 -0.2025 0.7606 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.1556 -0.1381 0.8075 0.105 Uiso 1 1 calc GR . . . .
C21 C 0.1932(6) 0.0015(3) 0.9257(4) 0.0458(13) Uani 1 1 d . . . . .
C22 C 0.2333(7) -0.0081(3) 1.0067(4) 0.0546(16) Uani 1 1 d . . . . .
H22 H 0.1873 0.0074 1.0370 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3387(7) -0.0400(3) 1.0414(3) 0.0532(15) Uani 1 1 d . . . . .
H23 H 0.3659 -0.0448 1.0952 0.064 Uiso 1 1 calc R . . . .
C24 C 0.4059(5) -0.0654(3) 0.9957(3) 0.0435(13) Uani 1 1 d . . . . .
C25 C 0.5138(6) -0.1018(3) 1.0267(4) 0.0517(15) Uani 1 1 d . . . . .
H25 H 0.5430 -0.1090 1.0801 0.062 Uiso 1 1 calc R . . . .
C26 C 0.5755(6) -0.1265(3) 0.9798(4) 0.0512(15) Uani 1 1 d . . . . .
H26 H 0.6467 -0.1497 1.0014 0.061 Uiso 1 1 calc R . . . .
C27 C 0.5313(5) -0.1167(3) 0.8979(3) 0.0436(13) Uani 1 1 d . . . . .
C28 C 0.5901(6) -0.1415(3) 0.8457(4) 0.0540(15) Uani 1 1 d . . . . .
H28 H 0.6638 -0.1626 0.8648 0.065 Uiso 1 1 calc R . . . .
C29 C 0.5391(6) -0.1345(4) 0.7682(4) 0.0560(16) Uani 1 1 d . . . . .
H29 H 0.5756 -0.1528 0.7337 0.067 Uiso 1 1 calc R . . . .
C30 C 0.4301(6) -0.0992(3) 0.7396(3) 0.0452(13) Uani 1 1 d . . . . .
C31 C 0.4254(5) -0.0808(3) 0.8653(3) 0.0355(11) Uani 1 1 d . . . . .
C32 C 0.3620(5) -0.0540(3) 0.9149(3) 0.0368(11) Uani 1 1 d . . . . .
C33 C 0.0773(7) 0.0352(4) 0.8889(4) 0.0621(18) Uani 1 1 d . . . . .
H33A H 0.0862 0.0827 0.8978 0.093 Uiso 1 1 calc GR . . . .
H33B H 0.0185 0.0182 0.9112 0.093 Uiso 1 1 calc GR . . . .
H33C H 0.0521 0.0265 0.8339 0.093 Uiso 1 1 calc GR . . . .
C34 C 0.3692(7) -0.0949(4) 0.6528(4) 0.0643(19) Uani 1 1 d . . . . .
H34A H 0.2904 -0.0768 0.6432 0.096 Uiso 1 1 calc GR . . . .
H34B H 0.3638 -0.1390 0.6304 0.096 Uiso 1 1 calc GR . . . .
H34C H 0.4147 -0.0663 0.6296 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.209(3) 0.4784(15) 0.231(2) 0.174(18) Uani 0.5 1 d D . P . .
H35A H 0.1923 0.5248 0.2376 0.261 Uiso 0.5 1 d R . P . .
H35B H 0.1632 0.4506 0.2546 0.261 Uiso 0.5 1 d R . P . .
H35C H 0.2925 0.4698 0.2546 0.261 Uiso 0.5 1 d R . P . .
O4 O 0.167(3) 0.4647(14) 0.144(2) 0.220(16) Uani 0.5 1 d D . P . .
H4A H 0.1641 0.4241 0.1360 0.330 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Br1 2.5164(9) . ?
Re1 Br2 2.5119(8) . ?
Re1 Br3 2.5100(8) . ?
Re1 Br4 2.5239(9) . ?
Re1 N1 1.732(7) . ?
Re1 N2 2.220(5) . ?
Co1 O2 2.093(4) . ?
Co1 N3 2.155(5) . ?
Co1 N4 2.112(5) . ?
Co1 N5 2.102(4) . ?
Co1 N6 2.145(4) . ?
O1 N1 1.178(9) . ?
O2 C6 1.255(7) . ?
O3 C6 1.253(8) . ?
N2 C1 1.350(8) . ?
N2 C5 1.353(8) . ?
N3 C7 1.342(9) . ?
N3 C18 1.355(8) . ?
N4 C16 1.338(8) . ?
N4 C17 1.369(8) . ?
N5 C21 1.326(8) . ?
N5 C32 1.376(7) . ?
N6 C30 1.316(8) . ?
N6 C31 1.364(7) . ?
C6 C2 1.505(9) . ?
C2 C1 1.383(8) . ?
C2 C3 1.388(9) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.373(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(10) . ?
C3 H3 0.9300 . ?
C7 C8 1.389(10) . ?
C7 C19 1.482(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(14) . ?
C10 C11 1.431(12) . ?
C10 C18 1.405(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.321(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.439(12) . ?
C13 C14 1.397(13) . ?
C13 C17 1.403(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(10) . ?
C16 C20 1.487(11) . ?
C17 C18 1.433(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.403(9) . ?
C21 C33 1.481(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(10) . ?
C24 C25 1.419(9) . ?
C24 C32 1.408(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(9) . ?
C27 C28 1.415(9) . ?
C27 C31 1.400(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.348(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.413(9) . ?
C30 C34 1.512(9) . ?
C31 C32 1.430(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9601 . ?
C35 H35B 0.9599 . ?
C35 H35C 0.9599 . ?
C35 O4 1.520(19) . ?
O4 H4A 0.8200 . ?

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
Br1 Re1 Br4 89.83(3) . . ?
Br2 Re1 Br1 89.41(3) . . ?
Br2 Re1 Br4 172.70(3) . . ?
Br3 Re1 Br1 174.22(3) . . ?
Br3 Re1 Br2 90.46(3) . . ?
Br3 Re1 Br4 89.57(3) . . ?
N1 Re1 Br1 92.3(3) . . ?
N1 Re1 Br2 95.3(3) . . ?
N1 Re1 Br3 93.5(3) . . ?
N1 Re1 Br4 92.0(3) . . ?
N1 Re1 N2 178.2(3) . . ?
N2 Re1 Br1 87.87(13) . . ?
N2 Re1 Br2 86.58(13) . . ?
N2 Re1 Br3 86.35(13) . . ?
N2 Re1 Br4 86.14(13) . . ?
O2 Co1 N3 93.12(19) . . ?
O2 Co1 N4 158.57(18) . . ?
O2 Co1 N5 95.96(17) . . ?
O2 Co1 N6 83.40(17) . . ?
N4 Co1 N3 78.7(2) . . ?
N4 Co1 N6 100.52(19) . . ?
N5 Co1 N3 112.08(18) . . ?
N5 Co1 N4 105.46(19) . . ?
N5 Co1 N6 79.78(17) . . ?
N6 Co1 N3 167.98(18) . . ?
C6 O2 Co1 97.4(4) . . ?
O1 N1 Re1 175.9(11) . . ?
C1 N2 Re1 121.5(4) . . ?
C1 N2 C5 116.8(5) . . ?
C5 N2 Re1 121.6(4) . . ?
C7 N3 Co1 129.2(4) . . ?
C7 N3 C18 118.9(5) . . ?
C18 N3 Co1 108.3(4) . . ?
C16 N4 Co1 130.6(5) . . ?
C16 N4 C17 118.9(6) . . ?
C17 N4 Co1 109.4(4) . . ?
C21 N5 Co1 129.8(4) . . ?
C21 N5 C32 119.2(5) . . ?
C32 N5 Co1 110.5(4) . . ?
C30 N6 Co1 129.9(4) . . ?
C30 N6 C31 119.2(5) . . ?
C31 N6 Co1 109.6(3) . . ?
O2 C6 C2 118.1(5) . . ?
O3 C6 O2 122.4(6) . . ?
O3 C6 C2 119.4(5) . . ?
C1 C2 C6 119.9(5) . . ?
C1 C2 C3 118.6(6) . . ?
C3 C2 C6 121.4(6) . . ?
N2 C1 C2 122.9(6) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N2 C5 H5 118.2 . . ?
N2 C5 C4 123.7(6) . . ?
C4 C5 H5 118.2 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.5(7) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
N3 C7 C8 121.0(7) . . ?
N3 C7 C19 119.1(6) . . ?
C8 C7 C19 119.9(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 124.7(8) . . ?
C9 C10 C18 116.4(7) . . ?
C18 C10 C11 118.9(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(8) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 123.8(7) . . ?
C14 C13 C17 117.0(7) . . ?
C17 C13 C12 119.2(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
N4 C16 C15 121.0(7) . . ?
N4 C16 C20 118.6(6) . . ?
C15 C16 C20 120.4(7) . . ?
N4 C17 C13 122.4(7) . . ?
N4 C17 C18 118.0(5) . . ?
C13 C17 C18 119.5(6) . . ?
N3 C18 C10 122.9(7) . . ?
N3 C18 C17 117.6(5) . . ?
C10 C18 C17 119.5(6) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 120.9(6) . . ?
N5 C21 C33 119.2(6) . . ?
C22 C21 C33 119.9(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 123.4(6) . . ?
C23 C24 C32 117.2(6) . . ?
C32 C24 C25 119.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(6) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 123.1(6) . . ?
C31 C27 C26 120.2(6) . . ?
C31 C27 C28 116.7(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(6) . . ?
C30 C29 H29 120.1 . . ?
N6 C30 C29 121.6(6) . . ?
N6 C30 C34 118.6(6) . . ?
C29 C30 C34 119.7(6) . . ?
N6 C31 C27 122.5(5) . . ?
N6 C31 C32 117.9(5) . . ?
C27 C31 C32 119.6(5) . . ?
N5 C32 C24 122.1(5) . . ?
N5 C32 C31 118.4(5) . . ?
C24 C32 C31 119.4(5) . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C35 H35A 106.9 . . ?
O4 C35 H35B 108.0 . . ?
O4 C35 H35C 113.4 . . ?
C35 O4 H4A 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 N2 C1 C2 -178.2(5) . . . . ?
Re1 N2 C5 C4 175.1(6) . . . . ?
Co1 O2 C6 O3 -6.4(7) . . . . ?
Co1 O2 C6 C2 172.7(5) . . . . ?
Co1 N3 C7 C8 153.3(7) . . . . ?
Co1 N3 C7 C19 -28.5(10) . . . . ?
Co1 N3 C18 C10 -158.8(6) . . . . ?
Co1 N3 C18 C17 21.9(7) . . . . ?
Co1 N4 C16 C15 -161.6(6) . . . . ?
Co1 N4 C16 C20 20.7(10) . . . . ?
Co1 N4 C17 C13 162.8(5) . . . . ?
Co1 N4 C17 C18 -18.8(7) . . . . ?
Co1 N5 C21 C22 -166.9(4) . . . . ?
Co1 N5 C21 C33 13.3(8) . . . . ?
Co1 N5 C32 C24 169.0(4) . . . . ?
Co1 N5 C32 C31 -12.8(6) . . . . ?
Co1 N6 C30 C29 162.7(5) . . . . ?
Co1 N6 C30 C34 -20.3(9) . . . . ?
Co1 N6 C31 C27 -167.3(4) . . . . ?
Co1 N6 C31 C32 15.2(6) . . . . ?
O2 C6 C2 C1 -166.2(6) . . . . ?
O2 C6 C2 C3 11.6(9) . . . . ?
O3 C6 C2 C1 12.9(9) . . . . ?
O3 C6 C2 C3 -169.3(6) . . . . ?
N2 C5 C4 C3 2.8(13) . . . . ?
N3 C7 C8 C9 1.7(16) . . . . ?
N4 C17 C18 N3 -2.6(9) . . . . ?
N4 C17 C18 C10 178.1(6) . . . . ?
N5 C21 C22 C23 -0.9(10) . . . . ?
N6 C31 C32 N5 -1.9(7) . . . . ?
N6 C31 C32 C24 176.3(5) . . . . ?
C6 C2 C1 N2 -179.0(5) . . . . ?
C6 C2 C3 C4 179.3(7) . . . . ?
C1 N2 C5 C4 -2.6(11) . . . . ?
C1 C2 C3 C4 -2.8(11) . . . . ?
C5 N2 C1 C2 -0.4(9) . . . . ?
C5 C4 C3 C2 0.0(12) . . . . ?
C3 C2 C1 N2 3.1(10) . . . . ?
C7 N3 C18 C10 1.9(10) . . . . ?
C7 N3 C18 C17 -177.4(6) . . . . ?
C7 C8 C9 C10 0.5(18) . . . . ?
C8 C9 C10 C11 176.6(11) . . . . ?
C8 C9 C10 C18 -1.4(16) . . . . ?
C9 C10 C11 C12 -176.8(11) . . . . ?
C9 C10 C18 N3 0.2(13) . . . . ?
C9 C10 C18 C17 179.5(8) . . . . ?
C10 C11 C12 C13 -1.6(16) . . . . ?
C11 C10 C18 N3 -177.9(8) . . . . ?
C11 C10 C18 C17 1.4(12) . . . . ?
C11 C12 C13 C14 178.2(9) . . . . ?
C11 C12 C13 C17 -0.6(13) . . . . ?
C12 C13 C14 C15 -176.2(8) . . . . ?
C12 C13 C17 N4 -178.6(7) . . . . ?
C12 C13 C17 C18 3.1(10) . . . . ?
C13 C14 C15 C16 -4.1(13) . . . . ?
C13 C17 C18 N3 175.9(6) . . . . ?
C13 C17 C18 C10 -3.4(10) . . . . ?
C14 C13 C17 N4 2.5(10) . . . . ?
C14 C13 C17 C18 -175.8(7) . . . . ?
C14 C15 C16 N4 0.3(12) . . . . ?
C14 C15 C16 C20 178.0(8) . . . . ?
C16 N4 C17 C13 -6.2(9) . . . . ?
C16 N4 C17 C18 172.2(6) . . . . ?
C17 N4 C16 C15 4.7(10) . . . . ?
C17 N4 C16 C20 -172.9(6) . . . . ?
C17 C13 C14 C15 2.6(12) . . . . ?
C18 N3 C7 C8 -2.9(11) . . . . ?
C18 N3 C7 C19 175.4(6) . . . . ?
C18 C10 C11 C12 1.2(15) . . . . ?
C19 C7 C8 C9 -176.5(10) . . . . ?
C21 N5 C32 C24 -3.1(8) . . . . ?
C21 N5 C32 C31 175.1(5) . . . . ?
C21 C22 C23 C24 -2.2(10) . . . . ?
C22 C23 C24 C25 -177.1(6) . . . . ?
C22 C23 C24 C32 2.5(9) . . . . ?
C23 C24 C25 C26 179.1(6) . . . . ?
C23 C24 C32 N5 0.1(8) . . . . ?
C23 C24 C32 C31 -178.1(5) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C24 C32 N5 179.7(5) . . . . ?
C25 C24 C32 C31 1.5(8) . . . . ?
C25 C26 C27 C28 -179.4(6) . . . . ?
C25 C26 C27 C31 1.2(9) . . . . ?
C26 C27 C28 C29 175.5(7) . . . . ?
C26 C27 C31 N6 -177.5(5) . . . . ?
C26 C27 C31 C32 -0.1(8) . . . . ?
C27 C28 C29 C30 3.4(11) . . . . ?
C27 C31 C32 N5 -179.5(5) . . . . ?
C27 C31 C32 C24 -1.2(8) . . . . ?
C28 C27 C31 N6 3.0(8) . . . . ?
C28 C27 C31 C32 -179.6(5) . . . . ?
C28 C29 C30 N6 0.7(11) . . . . ?
C28 C29 C30 C34 -176.3(7) . . . . ?
C30 N6 C31 C27 0.9(8) . . . . ?
C30 N6 C31 C32 -176.5(5) . . . . ?
C31 N6 C30 C29 -2.8(9) . . . . ?
C31 N6 C30 C34 174.2(6) . . . . ?
C31 C27 C28 C29 -5.0(10) . . . . ?
C32 N5 C21 C22 3.5(8) . . . . ?
C32 N5 C21 C33 -176.3(6) . . . . ?
C32 C24 C25 C26 -0.5(9) . . . . ?
C33 C21 C22 C23 178.9(7) . . . . ?

_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
0 -1 0 0.0758 -0.0001 -1.0001 -0.0001 -0.0553 0.0169 0.0514
7 6 -4 0.0706 6.9949 5.9952 -4.0014 0.0011 -0.9564 -0.3816
-6 2 -3 0.0903 -5.9978 2.0056 -2.9980 0.0335 0.8313 -0.4711
-5 -8 7 0.0591 -4.9949 -7.9975 7.0006 0.0261 0.6607 0.7413
6 -2 3 0.0903 5.9978 -2.0056 2.9980 -0.0335 -0.8313 0.4711
-2 1 2 0.0205 -1.9978 1.0015 2.0005 0.1977 0.2097 0.0268
2 -1 -2 0.0705 1.9978 -1.0015 -2.0005 -0.1977 -0.2097 -0.0268
0 0 -1 0.1138 -0.0005 0.0001 -1.0000 -0.0560 0.0206 -0.0670
0 0 1 0.1138 0.0005 -0.0001 1.0000 0.0560 -0.0206 0.0670
0 1 0 0.0758 0.0001 1.0001 0.0001 0.0553 -0.0169 -0.0514
5 0 -2 0.0656 4.9987 0.0019 -1.9978 -0.1875 -0.6288 0.0053

_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_pyc_mn
_database_code_depnum_ccdc_archive 'CCDC 1055522'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Br4 Mn N4 O5 Re, C14 H12 N2'
_chemical_formula_sum            'C34 H32 Br4 Mn N6 O5 Re'
_chemical_formula_weight         1165.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H32 N6 Mn1 Re1 O5 Br4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.96409(15)
_cell_length_b                   19.3015(3)
_cell_length_c                   18.0987(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1198(13)
_cell_angle_gamma                90
_cell_volume                     3808.28(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0810
_cell_measurement_theta_min      3.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.141
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.1632
_exptl_crystal_size_mid          0.1209
_exptl_crystal_size_min          0.0282
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15095
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.358
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00  -15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5010  -38.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5010   57.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega -131.00 -106.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega -128.00  -82.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -111.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega   65.00  157.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604   15.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  150.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  178.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00   55.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   90.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00   70.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  -30.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  107.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  -94.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  -45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   74.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0604  -45.0000   90.0000 32
;
_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      0.1387785000
_diffrn_orient_matrix_UB_12      0.0076022000
_diffrn_orient_matrix_UB_13      0.0228098000
_diffrn_orient_matrix_UB_21      0.0019173000
_diffrn_orient_matrix_UB_22      0.0659599000
_diffrn_orient_matrix_UB_23      -0.0478044000
_diffrn_orient_matrix_UB_31      -0.0265350000
_diffrn_orient_matrix_UB_32      0.0443320000
_diffrn_orient_matrix_UB_33      0.0672342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6057
_reflns_number_total             6715
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.000076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.067
_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)+(0.0251P)²+2.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.03386(2) 0.51608(2) 0.23506(2) 0.03914(6) Uani 1 1 d . . . . .
Br1 Br -0.06355(3) 0.52917(2) 0.09561(2) 0.04727(9) Uani 1 1 d . . . . .
Br2 Br -0.02728(3) 0.64663(2) 0.24276(2) 0.05219(10) Uani 1 1 d . . . . .
Br3 Br 0.02795(3) 0.50611(3) 0.37238(2) 0.06283(13) Uani 1 1 d . . . . .
Br4 Br -0.02259(4) 0.38622(2) 0.22169(3) 0.06761(12) Uani 1 1 d . . . . .
Mn1 Mn 0.45078(4) 0.35535(3) 0.00323(3) 0.03700(12) Uani 1 1 d . . . . .
O1 O -0.2855(3) 0.5091(2) 0.25198(19) 0.0861(12) Uani 1 1 d . . . . .
O1W O 0.5509(2) 0.29442(13) 0.09138(13) 0.0493(6) Uani 1 1 d . . . . .
H1WA H 0.4884 0.2704 0.1024 0.074 Uiso 1 1 d R . . . .
H1WB H 0.6101 0.2660 0.0846 0.074 Uiso 1 1 d R . . . .
O2 O 0.3241(2) 0.38804(14) 0.08297(15) 0.0524(6) Uani 1 1 d . . . . .
O2W O 0.3744(2) 0.43168(13) -0.07883(14) 0.0502(6) Uani 1 1 d . . . . .
H2WA H 0.2965 0.4383 -0.0754 0.075 Uiso 1 1 d R . . . .
H2WB H 0.4119 0.4713 -0.0717 0.075 Uiso 1 1 d R . . . .
O3 O 0.48937(19) 0.45216(12) 0.08276(13) 0.0455(5) Uani 1 1 d . . . . .
N1 N -0.1975(4) 0.5123(2) 0.24539(16) 0.0607(9) Uani 1 1 d . . . . .
N2 N 0.1667(2) 0.52071(14) 0.22402(14) 0.0359(6) Uani 1 1 d . . . . .
N3 N 0.5996(2) 0.32519(13) -0.06529(13) 0.0339(5) Uani 1 1 d . . . . .
N4 N 0.3645(2) 0.27400(14) -0.07459(14) 0.0376(6) Uani 1 1 d . . . . .
C6 C 0.3872(3) 0.43925(17) 0.10622(17) 0.0380(7) Uani 1 1 d . . . . .
C2 C 0.3400(3) 0.48579(16) 0.16300(17) 0.0347(6) Uani 1 1 d . . . . .
C1 C 0.2170(3) 0.48130(17) 0.17397(16) 0.0353(6) Uani 1 1 d . . . . .
H1 H 0.1675 0.4499 0.1457 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2403(3) 0.56467(18) 0.26572(17) 0.0395(7) Uani 1 1 d . . . . .
H5 H 0.2068 0.5915 0.3012 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3633(3) 0.57146(19) 0.25792(18) 0.0426(7) Uani 1 1 d . . . . .
H4 H 0.4118 0.6022 0.2878 0.051 Uiso 1 1 calc R . . . .
C3 C 0.4136(3) 0.53215(18) 0.20519(18) 0.0399(7) Uani 1 1 d . . . . .
H3 H 0.4960 0.5368 0.1982 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7138(3) 0.34987(17) -0.05938(17) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.8004(3) 0.3251(2) -0.1052(2) 0.0479(8) Uani 1 1 d . . . . .
H8 H 0.8795 0.3431 -0.1006 0.057 Uiso 1 1 calc R . . . .
C9 C 0.7686(3) 0.2751(2) -0.15587(19) 0.0505(8) Uani 1 1 d . . . . .
H9 H 0.8258 0.2588 -0.1861 0.061 Uiso 1 1 calc R . . . .
C10 C 0.6495(3) 0.24768(18) -0.16294(17) 0.0428(7) Uani 1 1 d . . . . .
C11 C 0.6102(4) 0.1946(2) -0.21538(19) 0.0562(9) Uani 1 1 d . . . . .
H11 H 0.6653 0.1766 -0.2460 0.067 Uiso 1 1 calc R . . . .
C12 C 0.4947(4) 0.1706(2) -0.22089(19) 0.0565(9) Uani 1 1 d . . . . .
H12 H 0.4710 0.1360 -0.2552 0.068 Uiso 1 1 calc R . . . .
C13 C 0.4070(3) 0.19745(19) -0.17465(18) 0.0470(8) Uani 1 1 d . . . . .
C14 C 0.2854(4) 0.1751(2) -0.1800(2) 0.0575(10) Uani 1 1 d . . . . .
H14 H 0.2579 0.1417 -0.2149 0.069 Uiso 1 1 calc R . . . .
C15 C 0.2076(3) 0.2019(2) -0.1344(2) 0.0552(9) Uani 1 1 d . . . . .
H15 H 0.1263 0.1873 -0.1384 0.066 Uiso 1 1 calc R . . . .
C16 C 0.2490(3) 0.25182(19) -0.0811(2) 0.0460(8) Uani 1 1 d . . . . .
C17 C 0.4430(3) 0.24808(16) -0.12109(16) 0.0360(6) Uani 1 1 d . . . . .
C18 C 0.5668(3) 0.27465(16) -0.11598(15) 0.0344(6) Uani 1 1 d . . . . .
C19 C 0.7477(3) 0.4039(2) -0.0026(2) 0.0515(9) Uani 1 1 d . . . . .
H19A H 0.7571 0.3831 0.0458 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.6844 0.4384 -0.0048 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.8236 0.4251 -0.0122 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.1634(3) 0.2817(2) -0.0310(2) 0.0614(10) Uani 1 1 d . . . . .
H20A H 0.0980 0.2495 -0.0259 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.1301 0.3243 -0.0516 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.2071 0.2904 0.0170 0.092 Uiso 1 1 calc GR . . . .
N5 N 0.6685(2) 0.17242(15) 0.04418(15) 0.0428(6) Uani 1 1 d . . . . .
N6 N 0.4364(3) 0.16501(16) 0.08694(16) 0.0498(7) Uani 1 1 d . . . . .
C21 C 0.7831(3) 0.1728(2) 0.0275(2) 0.0511(9) Uani 1 1 d . . . . .
C22 C 0.8194(4) 0.1300(2) -0.0301(2) 0.0632(11) Uani 1 1 d . . . . .
H22 H 0.9007 0.1298 -0.0404 0.076 Uiso 1 1 calc R . . . .
C23 C 0.7366(4) 0.0896(2) -0.0697(2) 0.0638(11) Uani 1 1 d . . . . .
H23 H 0.7604 0.0628 -0.1084 0.077 Uiso 1 1 calc R . . . .
C24 C 0.6147(4) 0.08764(19) -0.05302(19) 0.0511(9) Uani 1 1 d . . . . .
C25 C 0.5217(4) 0.0456(2) -0.0921(2) 0.0619(11) Uani 1 1 d . . . . .
H25 H 0.5412 0.0189 -0.1320 0.074 Uiso 1 1 calc R . . . .
C26 C 0.4073(4) 0.0439(2) -0.0728(2) 0.0593(10) Uani 1 1 d . . . . .
H26 H 0.3487 0.0161 -0.0993 0.071 Uiso 1 1 calc R . . . .
C27 C 0.3742(3) 0.08411(18) -0.01189(19) 0.0469(8) Uani 1 1 d . . . . .
C28 C 0.2577(4) 0.0813(2) 0.0132(2) 0.0581(10) Uani 1 1 d . . . . .
H28 H 0.1970 0.0536 -0.0114 0.070 Uiso 1 1 calc R . . . .
C29 C 0.2331(4) 0.1188(2) 0.0727(2) 0.0616(10) Uani 1 1 d . . . . .
H29 H 0.1562 0.1164 0.0898 0.074 Uiso 1 1 calc R . . . .
C30 C 0.3246(4) 0.1612(2) 0.1084(2) 0.0601(10) Uani 1 1 d . . . . .
C31 C 0.4621(3) 0.12711(17) 0.02758(18) 0.0405(7) Uani 1 1 d . . . . .
C32 C 0.5856(3) 0.12984(17) 0.00598(17) 0.0412(7) Uani 1 1 d . . . . .
C33 C 0.8713(3) 0.2197(3) 0.0706(2) 0.0676(11) Uani 1 1 d . . . . .
H33A H 0.9156 0.2459 0.0371 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.9279 0.1927 0.1030 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.8275 0.2508 0.0997 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.3006(5) 0.2054(4) 0.1735(3) 0.109(2) Uani 1 1 d . . . . .
H34A H 0.3239 0.2524 0.1646 0.163 Uiso 1 1 calc GR . . . .
H34B H 0.3476 0.1884 0.2176 0.163 Uiso 1 1 calc GR . . . .
H34C H 0.2149 0.2038 0.1800 0.163 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 Br1 2.5227(4) . ?
Re1 Br2 2.5244(5) . ?
Re1 Br3 2.5129(4) . ?
Re1 Br4 2.5224(5) . ?
Re1 N1 1.825(4) . ?
Re1 N2 2.231(2) . ?
Mn1 O1W 2.182(2) . ?
Mn1 O2 2.200(2) . ?
Mn1 O2W 2.194(2) . ?
Mn1 O3 2.369(2) . ?
Mn1 N3 2.230(2) . ?
Mn1 N4 2.249(3) . ?
Mn1 C6 2.619(3) . ?
O1 N1 0.986(4) . ?
O1W H1WA 0.8679 . ?
O1W H1WB 0.8675 . ?
O2 C6 1.253(4) . ?
O2W H2WA 0.8723 . ?
O2W H2WB 0.8718 . ?
O3 C6 1.265(4) . ?
N2 C1 1.345(4) . ?
N2 C5 1.346(4) . ?
N3 C7 1.333(4) . ?
N3 C18 1.361(4) . ?
N4 C16 1.331(4) . ?
N4 C17 1.361(4) . ?
C6 C2 1.498(4) . ?
C2 C1 1.387(4) . ?
C2 C3 1.380(5) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C7 C8 1.410(4) . ?
C7 C19 1.483(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(5) . ?
C10 C11 1.431(5) . ?
C10 C18 1.407(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.342(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.436(5) . ?
C13 C14 1.395(5) . ?
C13 C17 1.403(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.352(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(5) . ?
C16 C20 1.489(5) . ?
C17 C18 1.445(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N5 C21 1.324(4) . ?
N5 C32 1.358(5) . ?
N6 C30 1.327(5) . ?
N6 C31 1.354(4) . ?
C21 C22 1.418(6) . ?
C21 C33 1.485(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.345(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(6) . ?
C24 C25 1.430(6) . ?
C24 C32 1.406(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.339(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.426(5) . ?
C27 C28 1.401(6) . ?
C27 C31 1.408(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.347(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.399(6) . ?
C30 C34 1.501(6) . ?
C31 C32 1.450(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
Br1 Re1 Br2 87.429(13) . . ?
Br3 Re1 Br1 171.728(13) . . ?
Br3 Re1 Br2 91.066(16) . . ?
Br3 Re1 Br4 90.459(17) . . ?
Br4 Re1 Br1 90.346(16) . . ?
Br4 Re1 Br2 174.759(14) . . ?
N1 Re1 Br1 94.77(9) . . ?
N1 Re1 Br2 93.28(12) . . ?
N1 Re1 Br3 93.44(9) . . ?
N1 Re1 Br4 91.63(12) . . ?
N1 Re1 N2 179.26(11) . . ?
N2 Re1 Br1 85.97(6) . . ?
N2 Re1 Br2 86.69(7) . . ?
N2 Re1 Br3 85.82(6) . . ?
N2 Re1 Br4 88.42(7) . . ?
O1W Mn1 O2 88.77(10) . . ?
O1W Mn1 O2W 169.45(10) . . ?
O1W Mn1 O3 86.42(9) . . ?
O1W Mn1 N3 85.70(9) . . ?
O1W Mn1 N4 103.10(9) . . ?
O1W Mn1 C6 87.95(9) . . ?
O2 Mn1 O3 57.28(8) . . ?
O2 Mn1 N3 172.19(10) . . ?
O2 Mn1 N4 110.99(9) . . ?
O2 Mn1 C6 28.48(9) . . ?
O2W Mn1 O2 91.68(10) . . ?
O2W Mn1 O3 84.96(9) . . ?
O2W Mn1 N3 92.76(9) . . ?
O2W Mn1 N4 86.57(10) . . ?
O2W Mn1 C6 87.43(10) . . ?
O3 Mn1 C6 28.82(9) . . ?
N3 Mn1 O3 116.74(8) . . ?
N3 Mn1 N4 75.72(9) . . ?
N3 Mn1 C6 145.43(10) . . ?
N4 Mn1 O3 165.23(9) . . ?
N4 Mn1 C6 138.69(9) . . ?
Mn1 O1W H1WA 96.2 . . ?
Mn1 O1W H1WB 124.3 . . ?
H1WA O1W H1WB 108.4 . . ?
C6 O2 Mn1 94.71(18) . . ?
Mn1 O2W H2WA 110.8 . . ?
Mn1 O2W H2WB 110.4 . . ?
H2WA O2W H2WB 108.1 . . ?
C6 O3 Mn1 86.6(2) . . ?
O1 N1 Re1 178.3(4) . . ?
C1 N2 Re1 121.1(2) . . ?
C1 N2 C5 118.0(2) . . ?
C5 N2 Re1 120.9(2) . . ?
C7 N3 Mn1 126.8(2) . . ?
C7 N3 C18 119.3(3) . . ?
C18 N3 Mn1 113.91(18) . . ?
C16 N4 Mn1 127.8(2) . . ?
C16 N4 C17 119.0(3) . . ?
C17 N4 Mn1 113.12(18) . . ?
O2 C6 Mn1 56.82(16) . . ?
O2 C6 O3 121.3(3) . . ?
O2 C6 C2 119.0(3) . . ?
O3 C6 Mn1 64.54(17) . . ?
O3 C6 C2 119.7(3) . . ?
C2 C6 Mn1 175.3(2) . . ?
C1 C2 C6 118.2(3) . . ?
C3 C2 C6 123.0(3) . . ?
C3 C2 C1 118.8(3) . . ?
N2 C1 C2 122.4(3) . . ?
N2 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C5 H5 118.7 . . ?
N2 C5 C4 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
N3 C7 C8 121.1(3) . . ?
N3 C7 C19 118.1(3) . . ?
C8 C7 C19 120.8(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 122.8(3) . . ?
C9 C10 C18 117.3(3) . . ?
C18 C10 C11 119.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 C17 117.4(3) . . ?
C17 C13 C12 119.8(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
N4 C16 C15 121.1(3) . . ?
N4 C16 C20 118.5(3) . . ?
C15 C16 C20 120.4(3) . . ?
N4 C17 C13 122.3(3) . . ?
N4 C17 C18 118.8(3) . . ?
C13 C17 C18 119.0(3) . . ?
N3 C18 C10 122.1(3) . . ?
N3 C18 C17 118.5(3) . . ?
C10 C18 C17 119.5(3) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N5 C32 119.1(3) . . ?
C30 N6 C31 118.6(3) . . ?
N5 C21 C22 120.8(4) . . ?
N5 C21 C33 117.6(4) . . ?
C22 C21 C33 121.6(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 123.7(4) . . ?
C23 C24 C32 116.5(4) . . ?
C32 C24 C25 119.8(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 123.0(4) . . ?
C28 C27 C31 117.2(3) . . ?
C31 C27 C26 119.7(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 122.5(4) . . ?
N6 C30 C34 116.3(4) . . ?
C29 C30 C34 121.3(4) . . ?
N6 C31 C27 122.2(3) . . ?
N6 C31 C32 118.3(3) . . ?
C27 C31 C32 119.6(3) . . ?
N5 C32 C24 122.9(3) . . ?
N5 C32 C31 118.5(3) . . ?
C24 C32 C31 118.5(3) . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 N2 C1 C2 176.4(2) . . . . ?
Re1 N2 C5 C4 -176.7(3) . . . . ?
Mn1 O2 C6 O3 -2.6(3) . . . . ?
Mn1 O2 C6 C2 177.4(2) . . . . ?
Mn1 O3 C6 O2 2.5(3) . . . . ?
Mn1 O3 C6 C2 -177.6(3) . . . . ?
Mn1 N3 C7 C8 178.4(2) . . . . ?
Mn1 N3 C7 C19 -1.0(4) . . . . ?
Mn1 N3 C18 C10 -178.4(2) . . . . ?
Mn1 N3 C18 C17 1.4(3) . . . . ?
Mn1 N4 C16 C15 177.9(3) . . . . ?
Mn1 N4 C16 C20 -1.5(5) . . . . ?
Mn1 N4 C17 C13 -179.2(2) . . . . ?
Mn1 N4 C17 C18 -0.4(3) . . . . ?
O2 C6 C2 C1 -16.0(4) . . . . ?
O2 C6 C2 C3 163.3(3) . . . . ?
O3 C6 C2 C1 164.1(3) . . . . ?
O3 C6 C2 C3 -16.6(5) . . . . ?
N2 C5 C4 C3 0.3(5) . . . . ?
N3 C7 C8 C9 -0.5(5) . . . . ?
N4 C17 C18 N3 -0.7(4) . . . . ?
N4 C17 C18 C10 179.1(3) . . . . ?
C6 C2 C1 N2 179.6(3) . . . . ?
C6 C2 C3 C4 -177.9(3) . . . . ?
C1 N2 C5 C4 1.3(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C5 N2 C1 C2 -1.6(5) . . . . ?
C5 C4 C3 C2 -1.6(5) . . . . ?
C3 C2 C1 N2 0.3(5) . . . . ?
C7 N3 C18 C10 -0.4(4) . . . . ?
C7 N3 C18 C17 179.4(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C10 C18 0.4(5) . . . . ?
C9 C10 C11 C12 -179.1(4) . . . . ?
C9 C10 C18 N3 -0.2(5) . . . . ?
C9 C10 C18 C17 -180.0(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C10 C18 N3 -179.9(3) . . . . ?
C11 C10 C18 C17 0.3(5) . . . . ?
C11 C12 C13 C14 178.4(4) . . . . ?
C11 C12 C13 C17 -2.0(6) . . . . ?
C12 C13 C14 C15 179.5(4) . . . . ?
C12 C13 C17 N4 -178.3(3) . . . . ?
C12 C13 C17 C18 2.9(5) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C13 C17 C18 N3 178.1(3) . . . . ?
C13 C17 C18 C10 -2.1(4) . . . . ?
C14 C13 C17 N4 1.3(5) . . . . ?
C14 C13 C17 C18 -177.5(3) . . . . ?
C14 C15 C16 N4 0.5(6) . . . . ?
C14 C15 C16 C20 179.8(4) . . . . ?
C16 N4 C17 C13 -1.6(5) . . . . ?
C16 N4 C17 C18 177.2(3) . . . . ?
C17 N4 C16 C15 0.7(5) . . . . ?
C17 N4 C16 C20 -178.7(3) . . . . ?
C17 C13 C14 C15 -0.2(5) . . . . ?
C18 N3 C7 C8 0.7(5) . . . . ?
C18 N3 C7 C19 -178.8(3) . . . . ?
C18 C10 C11 C12 0.6(6) . . . . ?
C19 C7 C8 C9 179.0(3) . . . . ?
N5 C21 C22 C23 1.6(6) . . . . ?
N6 C31 C32 N5 -2.7(5) . . . . ?
N6 C31 C32 C24 176.5(3) . . . . ?
C21 N5 C32 C24 -2.6(5) . . . . ?
C21 N5 C32 C31 176.6(3) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C22 C23 C24 C25 -179.4(4) . . . . ?
C22 C23 C24 C32 0.3(6) . . . . ?
C23 C24 C25 C26 178.0(4) . . . . ?
C23 C24 C32 N5 2.1(5) . . . . ?
C23 C24 C32 C31 -177.1(3) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C24 C32 N5 -178.1(3) . . . . ?
C25 C24 C32 C31 2.7(5) . . . . ?
C25 C26 C27 C28 -176.5(4) . . . . ?
C25 C26 C27 C31 1.1(6) . . . . ?
C26 C27 C28 C29 177.6(4) . . . . ?
C26 C27 C31 N6 -178.3(3) . . . . ?
C26 C27 C31 C32 -0.2(5) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C27 C31 C32 N5 179.1(3) . . . . ?
C27 C31 C32 C24 -1.7(5) . . . . ?
C28 C27 C31 N6 -0.6(5) . . . . ?
C28 C27 C31 C32 177.5(3) . . . . ?
C28 C29 C30 N6 -1.5(7) . . . . ?
C28 C29 C30 C34 178.2(5) . . . . ?
C30 N6 C31 C27 0.1(6) . . . . ?
C30 N6 C31 C32 -178.0(4) . . . . ?
C31 N6 C30 C29 1.0(7) . . . . ?
C31 N6 C30 C34 -178.8(5) . . . . ?
C31 C27 C28 C29 0.0(6) . . . . ?
C32 N5 C21 C22 0.7(5) . . . . ?
C32 N5 C21 C33 -179.7(3) . . . . ?
C32 C24 C25 C26 -1.8(6) . . . . ?
C33 C21 C22 C23 -178.0(4) . . . . ?

_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
-1 0 1 0.0141 -0.9996 -0.0005 1.0002 -0.1159 -0.0498 0.0938
1 -4 0 0.0661 1.0003 -3.9998 -0.0001 0.1084 -0.2619 -0.2039
-1 4 -4 0.0534 -1.0011 4.0007 -3.9993 -0.1997 0.4531 -0.0650
2 -7 -10 0.0410 1.9984 -6.9974 -9.9990 -0.0039 0.0203 -1.0355
0 0 1 0.0411 0.0002 -0.0002 0.9999 0.0228 -0.0478 0.0672
-1 -2 -1 0.0618 -0.9998 -2.0001 -0.9994 -0.1768 -0.0861 -0.1293
1 2 1 0.0618 0.9998 2.0001 0.9994 0.1768 0.0861 0.1293
1 0 -1 0.0141 0.9996 0.0005 -1.0002 0.1159 0.0498 -0.0938
2 2 5 0.0441 2.0005 1.9995 4.9985 0.4068 -0.1032 0.3716

_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_pyc_cu
_database_code_depnum_ccdc_archive 'CCDC 1055523'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Br4 Cu N6 O3 Re'
_chemical_formula_sum            'C26 H20 Br4 Cu N6 O3 Re'
_chemical_formula_weight         1033.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H20 N6 O3 Br4 Cu1 Re1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.61543(13)
_cell_length_b                   16.76550(16)
_cell_length_c                   16.03665(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.4673(10)
_cell_angle_gamma                90
_cell_volume                     3113.47(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6004
_cell_measurement_theta_min      3.8171
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.668
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.1924
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.817
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5113  125.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5113  -57.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5113   38.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega -135.00 -109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751   61.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -30.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -30.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -77.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -45.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751   30.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751 -125.0000    0.0000 56
;
_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      0.1004531000
_diffrn_orient_matrix_UB_12      -0.0134159000
_diffrn_orient_matrix_UB_13      0.0670377000
_diffrn_orient_matrix_UB_21      -0.0151635000
_diffrn_orient_matrix_UB_22      0.0855494000
_diffrn_orient_matrix_UB_23      0.0325287000
_diffrn_orient_matrix_UB_31      -0.0858358000
_diffrn_orient_matrix_UB_32      -0.0307679000
_diffrn_orient_matrix_UB_33      0.0611178000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5085
_reflns_number_total             5489
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+3.7336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_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 1.01344(2) 0.12620(2) 0.17010(2) 0.04432(10) Uani 1 1 d . . . . .
Br1 Br 0.97214(5) 0.01710(3) 0.27350(4) 0.06322(17) Uani 1 1 d . . . . .
Br2 Br 1.20945(5) 0.14285(4) 0.24588(5) 0.0731(2) Uani 1 1 d . . . . .
Br3 Br 1.04850(7) 0.24783(5) 0.08408(4) 0.0780(2) Uani 1 1 d . . . . .
Br4 Br 0.81045(4) 0.11822(3) 0.10315(3) 0.04899(14) Uani 1 1 d . . . . .
Cu1 Cu 0.50767(6) 0.23055(4) 0.48379(4) 0.03973(16) Uani 1 1 d . . . . .
O2 O 0.6478(3) 0.2703(2) 0.4369(2) 0.0474(7) Uani 1 1 d . . . . .
O3 O 0.6304(3) 0.1622(2) 0.3566(2) 0.0577(9) Uani 1 1 d . . . . .
N1 N 1.0686(4) 0.0610(3) 0.0987(4) 0.0723(15) Uani 1 1 d . . . . .
O1 O 1.1091(5) 0.0175(4) 0.0519(4) 0.128(3) Uani 1 1 d . . . A 1
N2 N 0.9464(3) 0.2089(2) 0.2625(2) 0.0398(8) Uani 1 1 d . . . . .
N3 N 0.3840(4) 0.1481(2) 0.5048(3) 0.0469(9) Uani 1 1 d . . . . .
N4 N 0.5986(4) 0.1598(2) 0.5633(3) 0.0502(10) Uani 1 1 d . . . . .
N5 N 0.4699(3) 0.3325(2) 0.5618(2) 0.0454(9) Uani 1 1 d . . . . .
N6 N 0.4139(3) 0.2985(2) 0.4020(2) 0.0433(8) Uani 1 1 d . . . . .
C1 C 0.8439(4) 0.1946(3) 0.2937(3) 0.0399(9) Uani 1 1 d . . . . .
H1 H 0.8023 0.1498 0.2750 0.048 Uiso 1 1 calc R . . . .
C2 C 0.7979(4) 0.2432(3) 0.3517(3) 0.0408(9) Uani 1 1 d . . . . .
C3 C 0.8598(4) 0.3103(3) 0.3799(3) 0.0488(11) Uani 1 1 d . . . . .
H3 H 0.8311 0.3443 0.4191 0.059 Uiso 1 1 calc R . . . .
C4 C 0.9645(5) 0.3250(3) 0.3484(3) 0.0534(12) Uani 1 1 d . . . . .
H4 H 1.0081 0.3691 0.3666 0.064 Uiso 1 1 calc R . . . .
C5 C 1.0043(4) 0.2744(3) 0.2899(3) 0.0473(11) Uani 1 1 d . . . . .
H5 H 1.0745 0.2859 0.2684 0.057 Uiso 1 1 calc R . . . .
C6 C 0.6825(4) 0.2225(3) 0.3831(3) 0.0433(10) Uani 1 1 d . . . . .
C7 C 0.7102(5) 0.1721(4) 0.5895(4) 0.0620(14) Uani 1 1 d . . . . .
H7 H 0.7478 0.2168 0.5705 0.074 Uiso 1 1 calc R . . . .
C8 C 0.7695(7) 0.1207(4) 0.6434(4) 0.082(2) Uani 1 1 d . . . . .
H8 H 0.8455 0.1314 0.6626 0.098 Uiso 1 1 calc R . . . .
C9 C 0.7162(8) 0.0540(5) 0.6684(4) 0.090(2) Uani 1 1 d . . . . .
H9 H 0.7560 0.0181 0.7043 0.108 Uiso 1 1 calc R . . . .
C10 C 0.6038(8) 0.0393(4) 0.6410(4) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.5669 -0.0065 0.6577 0.094 Uiso 1 1 calc R . . . .
C11 C 0.5452(5) 0.0941(3) 0.5878(3) 0.0530(12) Uani 1 1 d . . . . .
C12 C 0.4238(5) 0.0872(3) 0.5553(3) 0.0514(12) Uani 1 1 d . . . . .
C13 C 0.3526(7) 0.0244(4) 0.5739(4) 0.0706(17) Uani 1 1 d . . . . .
H13 H 0.3810 -0.0173 0.6078 0.085 Uiso 1 1 calc R . . . .
C14 C 0.2409(8) 0.0245(4) 0.5420(5) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.1924 -0.0173 0.5542 0.102 Uiso 1 1 calc R . . . .
C15 C 0.1986(6) 0.0871(5) 0.4912(5) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.1218 0.0883 0.4698 0.099 Uiso 1 1 calc R . . . .
C16 C 0.2746(5) 0.1474(4) 0.4736(4) 0.0647(14) Uani 1 1 d . . . . .
H16 H 0.2482 0.1889 0.4386 0.078 Uiso 1 1 calc R . . . .
C17 C 0.5125(5) 0.3493(4) 0.6388(3) 0.0578(13) Uani 1 1 d . . . . .
H17 H 0.5554 0.3105 0.6687 0.069 Uiso 1 1 calc R . . . .
C18 C 0.4959(6) 0.4217(5) 0.6763(4) 0.0742(19) Uani 1 1 d . . . . .
H18 H 0.5286 0.4321 0.7300 0.089 Uiso 1 1 calc R . . . .
C19 C 0.4309(7) 0.4778(4) 0.6335(5) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.4176 0.5269 0.6580 0.096 Uiso 1 1 calc R . . . .
C20 C 0.3841(5) 0.4614(4) 0.5526(4) 0.0663(15) Uani 1 1 d . . . . .
H20 H 0.3391 0.4989 0.5223 0.080 Uiso 1 1 calc R . . . .
C21 C 0.4066(4) 0.3879(3) 0.5186(3) 0.0481(11) Uani 1 1 d . . . . .
C22 C 0.3715(4) 0.3674(3) 0.4296(3) 0.0471(11) Uani 1 1 d . . . . .
C23 C 0.3050(5) 0.4163(4) 0.3758(5) 0.0706(17) Uani 1 1 d . . . . .
H23 H 0.2714 0.4621 0.3959 0.085 Uiso 1 1 calc R . . . .
C24 C 0.2886(6) 0.3968(4) 0.2923(5) 0.0761(19) Uani 1 1 d . . . . .
H24 H 0.2459 0.4301 0.2553 0.091 Uiso 1 1 calc R . . . .
C25 C 0.3357(5) 0.3283(4) 0.2643(4) 0.0671(16) Uani 1 1 d . . . . .
H25 H 0.3264 0.3146 0.2080 0.081 Uiso 1 1 calc R . . . .
C26 C 0.3969(5) 0.2801(3) 0.3206(3) 0.0551(12) Uani 1 1 d . . . . .
H26 H 0.4279 0.2328 0.3018 0.066 Uiso 1 1 calc R . . . .


_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 Br1 2.5396(6) . ?
Re1 Br2 2.5115(6) . ?
Re1 Br3 2.5129(7) . ?
Re1 Br4 2.5171(5) . ?
Re1 N1 1.741(5) . ?
Re1 N2 2.215(4) . ?
Cu1 O2 1.962(3) . ?
Cu1 N3 2.040(4) . ?
Cu1 N4 1.985(4) . ?
Cu1 N5 2.183(4) . ?
Cu1 N6 1.995(4) . ?
O2 C6 1.266(6) . ?
O3 C6 1.238(6) . ?
N1 O1 1.171(7) . ?
N2 C1 1.348(6) . ?
N2 C5 1.344(6) . ?
N3 C12 1.361(7) . ?
N3 C16 1.329(8) . ?
N4 C7 1.347(7) . ?
N4 C11 1.337(7) . ?
N5 C17 1.324(7) . ?
N5 C21 1.343(7) . ?
N6 C22 1.345(6) . ?
N6 C26 1.341(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(6) . ?
C2 C3 1.392(7) . ?
C2 C6 1.508(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.368(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(8) . ?
C11 C12 1.470(9) . ?
C12 C13 1.386(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.375(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(7) . ?
C21 C22 1.493(8) . ?
C22 C23 1.382(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(8) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Re1 Br1 88.53(2) . . ?
Br2 Re1 Br3 89.77(3) . . ?
Br2 Re1 Br4 174.93(2) . . ?
Br3 Re1 Br1 171.83(2) . . ?
Br3 Re1 Br4 89.74(2) . . ?
Br4 Re1 Br1 91.256(19) . . ?
N1 Re1 Br1 94.3(2) . . ?
N1 Re1 Br2 91.25(16) . . ?
N1 Re1 Br3 93.7(2) . . ?
N1 Re1 Br4 93.81(16) . . ?
N1 Re1 N2 178.9(2) . . ?
N2 Re1 Br1 85.42(10) . . ?
N2 Re1 Br2 87.69(10) . . ?
N2 Re1 Br3 86.53(10) . . ?
N2 Re1 Br4 87.24(9) . . ?
O2 Cu1 N3 155.38(15) . . ?
O2 Cu1 N4 91.92(17) . . ?
O2 Cu1 N5 99.39(15) . . ?
O2 Cu1 N6 88.91(15) . . ?
N3 Cu1 N5 105.11(15) . . ?
N4 Cu1 N3 80.50(18) . . ?
N4 Cu1 N5 102.76(16) . . ?
N4 Cu1 N6 178.09(17) . . ?
N6 Cu1 N3 98.05(17) . . ?
N6 Cu1 N5 78.79(16) . . ?
C6 O2 Cu1 111.4(3) . . ?
O1 N1 Re1 177.9(5) . . ?
C1 N2 Re1 120.2(3) . . ?
C5 N2 Re1 122.5(3) . . ?
C5 N2 C1 117.3(4) . . ?
C12 N3 Cu1 113.4(4) . . ?
C16 N3 Cu1 127.4(4) . . ?
C16 N3 C12 119.2(5) . . ?
C7 N4 Cu1 124.0(4) . . ?
C11 N4 Cu1 116.4(4) . . ?
C11 N4 C7 119.5(5) . . ?
C17 N5 Cu1 128.6(4) . . ?
C17 N5 C21 118.9(5) . . ?
C21 N5 Cu1 111.9(3) . . ?
C22 N6 Cu1 118.0(3) . . ?
C26 N6 Cu1 122.7(4) . . ?
C26 N6 C22 119.2(4) . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.1(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 C6 119.5(4) . . ?
C3 C2 C6 121.8(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
N2 C5 C4 122.9(4) . . ?
N2 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O2 C6 C2 114.9(4) . . ?
O3 C6 O2 125.3(4) . . ?
O3 C6 C2 119.8(4) . . ?
N4 C7 H7 119.2 . . ?
N4 C7 C8 121.7(7) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(7) . . ?
C11 C10 H10 120.4 . . ?
N4 C11 C10 120.4(6) . . ?
N4 C11 C12 114.5(4) . . ?
C10 C11 C12 125.0(6) . . ?
N3 C12 C11 115.0(4) . . ?
N3 C12 C13 121.2(6) . . ?
C13 C12 C11 123.7(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(7) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(7) . . ?
C16 C15 H15 121.1 . . ?
N3 C16 C15 122.3(7) . . ?
N3 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N5 C17 H17 118.6 . . ?
N5 C17 C18 122.8(6) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(6) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.1(6) . . ?
C21 C20 H20 120.9 . . ?
N5 C21 C20 121.8(5) . . ?
N5 C21 C22 115.5(4) . . ?
C20 C21 C22 122.5(5) . . ?
N6 C22 C21 115.7(4) . . ?
N6 C22 C23 120.4(5) . . ?
C23 C22 C21 123.9(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(6) . . ?
C26 C25 H25 120.6 . . ?
N6 C26 C25 122.4(6) . . ?
N6 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?

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 N2 C1 C2 179.4(3) . . . . ?
Re1 N2 C5 C4 -178.6(4) . . . . ?
Cu1 O2 C6 O3 6.6(6) . . . . ?
Cu1 O2 C6 C2 -172.7(3) . . . . ?
Cu1 N3 C12 C11 2.6(5) . . . . ?
Cu1 N3 C12 C13 -177.8(4) . . . . ?
Cu1 N3 C16 C15 178.8(5) . . . . ?
Cu1 N4 C7 C8 -178.9(5) . . . . ?
Cu1 N4 C11 C10 177.6(4) . . . . ?
Cu1 N4 C11 C12 -3.5(6) . . . . ?
Cu1 N5 C17 C18 169.3(4) . . . . ?
Cu1 N5 C21 C20 -172.3(4) . . . . ?
Cu1 N5 C21 C22 2.6(5) . . . . ?
Cu1 N6 C22 C21 3.9(6) . . . . ?
Cu1 N6 C22 C23 -179.3(4) . . . . ?
Cu1 N6 C26 C25 -177.8(4) . . . . ?
N2 C1 C2 C3 -0.1(7) . . . . ?
N2 C1 C2 C6 180.0(4) . . . . ?
N3 C12 C13 C14 -0.9(9) . . . . ?
N4 C7 C8 C9 2.7(11) . . . . ?
N4 C11 C12 N3 0.5(6) . . . . ?
N4 C11 C12 C13 -179.1(5) . . . . ?
N5 C17 C18 C19 1.6(10) . . . . ?
N5 C21 C22 N6 -4.3(6) . . . . ?
N5 C21 C22 C23 179.1(5) . . . . ?
N6 C22 C23 C24 -4.4(9) . . . . ?
C1 N2 C5 C4 1.3(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C6 O2 179.4(4) . . . . ?
C1 C2 C6 O3 0.1(7) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C2 C6 O2 -0.5(6) . . . . ?
C3 C2 C6 O3 -179.8(5) . . . . ?
C3 C4 C5 N2 -1.4(9) . . . . ?
C5 N2 C1 C2 -0.5(7) . . . . ?
C6 C2 C3 C4 179.9(5) . . . . ?
C7 N4 C11 C10 1.1(8) . . . . ?
C7 N4 C11 C12 180.0(5) . . . . ?
C7 C8 C9 C10 -1.1(12) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C9 C10 C11 N4 0.5(9) . . . . ?
C9 C10 C11 C12 -178.3(6) . . . . ?
C10 C11 C12 N3 179.3(5) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 N4 C7 C8 -2.7(9) . . . . ?
C11 C12 C13 C14 178.6(5) . . . . ?
C12 N3 C16 C15 0.7(9) . . . . ?
C12 C13 C14 C15 0.0(10) . . . . ?
C13 C14 C15 C16 1.1(10) . . . . ?
C14 C15 C16 N3 -1.5(10) . . . . ?
C16 N3 C12 C11 -179.0(5) . . . . ?
C16 N3 C12 C13 0.6(7) . . . . ?
C17 N5 C21 C20 -0.6(7) . . . . ?
C17 N5 C21 C22 174.3(4) . . . . ?
C17 C18 C19 C20 -1.0(10) . . . . ?
C18 C19 C20 C21 -0.3(10) . . . . ?
C19 C20 C21 N5 1.1(8) . . . . ?
C19 C20 C21 C22 -173.4(5) . . . . ?
C20 C21 C22 N6 170.5(5) . . . . ?
C20 C21 C22 C23 -6.1(8) . . . . ?
C21 N5 C17 C18 -0.8(8) . . . . ?
C21 C22 C23 C24 172.2(5) . . . . ?
C22 N6 C26 C25 -1.3(8) . . . . ?
C22 C23 C24 C25 1.8(10) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C24 C25 C26 N6 -1.1(9) . . . . ?
C26 N6 C22 C21 -172.7(4) . . . . ?
C26 N6 C22 C23 4.1(7) . . . . ?

_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
0 -7 8 0.1380 0.2373 -6.7237 8.1287 0.6590 -0.3144 0.6833
-1 -11 2 0.1487 -0.9992 -11.0036 1.9942 0.1809 -0.8613 0.5462
-4 0 -8 0.1366 -3.9965 0.0012 -8.0011 -0.9379 -0.1996 -0.1460
-7 -3 0 0.1043 -6.9971 -3.0058 -0.0044 -0.6629 -0.1512 0.6928
7 1 -2 0.1485 6.9978 1.0065 -1.9964 0.5556 -0.0849 -0.7536
2 -10 -3 0.1265 2.0008 -9.9985 -3.0037 0.1338 -0.9834 -0.0477
-3 -8 5 0.1588 -2.9994 -8.0062 4.9945 0.1409 -0.4770 0.8090
0 7 8 0.0894 -0.0119 7.2964 7.6971 0.4169 0.8748 0.2470
-2 -10 -4 0.1035 -1.9974 -10.0010 -4.0053 -0.3350 -0.9556 0.2344
5 5 -6 0.1707 5.4111 5.3531 -5.7010 0.0896 0.1905 -0.9776
0 -7 -8 0.0990 -0.1162 -7.4276 -7.5668 -0.4193 -0.8798 -0.2240
7 -4 2 0.1006 6.6420 -4.3289 1.9528 0.8562 -0.4075 -0.3176
0 7 -8 0.1115 -0.3888 6.7486 -8.0826 -0.6714 0.3203 -0.6683
-7 3 0 0.1307 -7.1558 3.2294 -0.3442 -0.7852 0.3736 0.4938
-7 1 2 0.1266 -7.4140 1.1385 2.3514 -0.6024 0.2863 0.7451

_olex2_submission_special_instructions 'No special instructions were received'
