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

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

data_eb16092_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534666'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Re, C30 H32 Fe N6 O4'
_chemical_formula_sum            'C30 H32 Br6 Fe N6 O4 Re'
_chemical_formula_weight         1262.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Br6 Fe N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP349B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0539(4)
_cell_length_b                   10.6650(6)
_cell_length_c                   11.0535(7)
_cell_angle_alpha                105.576(5)
_cell_angle_beta                 101.890(5)
_cell_angle_gamma                93.681(4)
_cell_volume                     887.72(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3897
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      3.3750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.612
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.1998
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0305
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.760
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00   38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   57.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935   57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -99.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.9935  -99.0000 -180.0000 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      0.0285498000
_diffrn_orient_matrix_UB_12      -0.0157371000
_diffrn_orient_matrix_UB_13      0.0586380000
_diffrn_orient_matrix_UB_21      0.0859301000
_diffrn_orient_matrix_UB_22      0.0189137000
_diffrn_orient_matrix_UB_23      -0.0003129000
_diffrn_orient_matrix_UB_31      -0.0057629000
_diffrn_orient_matrix_UB_32      0.0651111000
_diffrn_orient_matrix_UB_33      0.0353871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3685
_reflns_number_total             4460
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.5000 0.5000 0.5000 0.01023(10) Uani 1 2 d S T P . .
Br1 Br 0.46393(8) 0.25944(6) 0.38220(6) 0.01589(15) Uani 1 1 d . . . . .
Br2 Br 0.21879(8) 0.52298(6) 0.36612(6) 0.01582(15) Uani 1 1 d . . . . .
Br3 Br 0.64869(8) 0.55107(6) 0.33565(6) 0.01694(15) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0098(3) Uani 1 2 d S T P . .
O1 O 0.2248(5) -0.0346(4) 0.0507(4) 0.0134(9) Uani 1 1 d . . . . .
O2 O -0.2239(5) 0.1339(4) -0.3282(4) 0.0139(9) Uani 1 1 d . . . . .
N1 N 0.0813(6) 0.1656(5) -0.0272(5) 0.0106(11) Uani 1 1 d . . . . .
N2 N -0.0087(6) 0.0887(5) 0.1813(5) 0.0116(11) Uani 1 1 d . . . . .
N3 N -0.2707(6) 0.0584(5) -0.1629(5) 0.0126(11) Uani 1 1 d . . . . .
C1 C 0.2068(7) 0.2535(6) 0.0583(6) 0.0129(13) Uani 1 1 d . . . . .
H1 H 0.2604 0.2349 0.1333 0.016 Uiso 1 1 calc R . . . .
C2 C 0.2583(8) 0.3695(6) 0.0385(6) 0.0162(14) Uani 1 1 d . . . . .
H2 H 0.3458 0.4286 0.0991 0.019 Uiso 1 1 calc R . . . .
C3 C 0.1788(8) 0.3982(6) -0.0729(6) 0.0181(15) Uani 1 1 d . . . . .
H3 H 0.2131 0.4765 -0.0879 0.022 Uiso 1 1 calc R . . . .
C4 C 0.0478(8) 0.3095(6) -0.1614(6) 0.0137(13) Uani 1 1 d . . . . .
H4 H -0.0081 0.3273 -0.2362 0.016 Uiso 1 1 calc R . . . .
C5 C 0.0023(7) 0.1939(6) -0.1357(6) 0.0117(13) Uani 1 1 d . . . . .
C6 C -0.0803(7) 0.1996(6) 0.2154(6) 0.0119(12) Uani 1 1 d . . . . .
H6 H -0.1276 0.2372 0.1516 0.014 Uiso 1 1 calc R . . . .
C7 C -0.0863(8) 0.2594(6) 0.3412(6) 0.0150(13) Uani 1 1 d . . . . .
H7 H -0.1391 0.3348 0.3617 0.018 Uiso 1 1 calc R . . . .
C8 C -0.0126(8) 0.2053(6) 0.4358(6) 0.0175(14) Uani 1 1 d . . . . .
H8 H -0.0140 0.2444 0.5215 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0635(7) 0.0928(6) 0.4029(6) 0.0145(13) Uani 1 1 d . . . . .
H9 H 0.1154 0.0557 0.4659 0.017 Uiso 1 1 calc R . . . .
C10 C 0.0613(7) 0.0366(6) 0.2756(6) 0.0112(13) Uani 1 1 d . . . . .
C11 C -0.1379(7) 0.0890(6) -0.2279(6) 0.0111(12) Uani 1 1 d . . . . .
C12 C -0.4046(8) 0.1310(7) -0.3274(6) 0.0195(14) Uani 1 1 d . . . . .
H12A H -0.4696 0.0521 -0.3899 0.023 Uiso 1 1 calc R . . . .
H12B H -0.4489 0.2067 -0.3490 0.023 Uiso 1 1 calc R . . . .
C13 C -0.4182(8) 0.1332(6) -0.1908(6) 0.0153(13) Uani 1 1 d . . . . .
C14 C -0.5820(8) 0.0596(6) -0.1873(6) 0.0188(14) Uani 1 1 d . . . . .
H14A H -0.5951 -0.0285 -0.2429 0.028 Uiso 1 1 calc GR . . . .
H14B H -0.6768 0.1028 -0.2161 0.028 Uiso 1 1 calc GR . . . .
H14C H -0.5785 0.0574 -0.1005 0.028 Uiso 1 1 calc GR . . . .
C15 C -0.3846(8) 0.2732(6) -0.0984(6) 0.0217(15) Uani 1 1 d . . . . .
H15A H -0.3747 0.2694 -0.0115 0.032 Uiso 1 1 calc GR . . . .
H15B H -0.4779 0.3205 -0.1212 0.032 Uiso 1 1 calc GR . . . .
H15C H -0.2804 0.3170 -0.1049 0.032 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 2.5132(6) 2_666 ?
Re1 Br1 2.5132(6) . ?
Re1 Br2 2.5029(6) . ?
Re1 Br2 2.5029(6) 2_666 ?
Re1 Br3 2.5249(6) . ?
Re1 Br3 2.5249(6) 2_666 ?
Fe1 O1 1.873(4) . ?
Fe1 O1 1.873(4) 2 ?
Fe1 N1 1.963(5) . ?
Fe1 N1 1.963(5) 2 ?
Fe1 N2 1.991(5) 2 ?
Fe1 N2 1.991(5) . ?
O1 N3 1.316(6) 2 ?
O2 C11 1.396(7) . ?
O2 C12 1.456(7) . ?
N1 C1 1.342(7) . ?
N1 C5 1.356(7) . ?
N2 C6 1.345(7) . ?
N2 C10 1.350(7) . ?
N3 O1 1.316(6) 2 ?
N3 C11 1.472(7) . ?
N3 C13 1.499(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C5 C11 1.522(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(8) . ?
C10 C11 1.522(8) 2 ?
C11 C10 1.521(8) 2 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.530(9) . ?
C13 C14 1.504(8) . ?
C13 C15 1.536(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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 Br1 180.0 . 2_666 ?
Br1 Re1 Br3 90.19(2) . . ?
Br1 Re1 Br3 90.19(2) 2_666 2_666 ?
Br1 Re1 Br3 89.81(2) 2_666 . ?
Br1 Re1 Br3 89.81(2) . 2_666 ?
Br2 Re1 Br1 90.38(2) 2_666 2_666 ?
Br2 Re1 Br1 89.62(2) . 2_666 ?
Br2 Re1 Br1 89.62(2) 2_666 . ?
Br2 Re1 Br1 90.38(2) . . ?
Br2 Re1 Br2 180.0 . 2_666 ?
Br2 Re1 Br3 89.79(2) . . ?
Br2 Re1 Br3 89.79(2) 2_666 2_666 ?
Br2 Re1 Br3 90.21(2) . 2_666 ?
Br2 Re1 Br3 90.21(2) 2_666 . ?
Br3 Re1 Br3 180.0 . 2_666 ?
O1 Fe1 O1 180.0 . 2 ?
O1 Fe1 N1 88.71(18) . 2 ?
O1 Fe1 N1 88.71(18) 2 . ?
O1 Fe1 N1 91.29(18) 2 2 ?
O1 Fe1 N1 91.29(18) . . ?
O1 Fe1 N2 87.72(18) . 2 ?
O1 Fe1 N2 92.28(18) 2 2 ?
O1 Fe1 N2 92.28(18) . . ?
O1 Fe1 N2 87.72(18) 2 . ?
N1 Fe1 N1 180.0 . 2 ?
N1 Fe1 N2 87.70(19) . 2 ?
N1 Fe1 N2 87.70(19) 2 . ?
N1 Fe1 N2 92.30(19) 2 2 ?
N1 Fe1 N2 92.30(19) . . ?
N2 Fe1 N2 180.0 2 . ?
N3 O1 Fe1 117.9(3) 2 . ?
C11 O2 C12 109.7(4) . . ?
C1 N1 Fe1 123.2(4) . . ?
C1 N1 C5 118.7(5) . . ?
C5 N1 Fe1 118.0(4) . . ?
C6 N2 Fe1 123.2(4) . . ?
C6 N2 C10 117.8(5) . . ?
C10 N2 Fe1 119.0(4) . . ?
O1 N3 C11 119.2(4) 2 . ?
O1 N3 C13 121.2(4) 2 . ?
C11 N3 C13 109.8(5) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(6) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C11 115.5(5) . . ?
C4 C5 C11 122.3(6) . . ?
N2 C6 H6 118.7 . . ?
N2 C6 C7 122.5(6) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(6) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 C11 114.1(5) . 2 ?
C9 C10 C11 123.2(5) . 2 ?
O2 C11 N3 104.8(4) . . ?
O2 C11 C5 110.9(5) . . ?
O2 C11 C10 113.0(5) . 2 ?
N3 C11 C5 111.1(5) . . ?
N3 C11 C10 107.5(5) . 2 ?
C10 C11 C5 109.4(5) 2 . ?
O2 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
O2 C12 C13 106.7(5) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
N3 C13 C12 96.7(4) . . ?
N3 C13 C14 110.5(5) . . ?
N3 C13 C15 111.0(5) . . ?
C12 C13 C15 112.1(5) . . ?
C14 C13 C12 113.3(5) . . ?
C14 C13 C15 112.2(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Fe1 N1 C1 C2 -178.4(4) . . . . ?
Fe1 N1 C5 C4 178.3(4) . . . . ?
Fe1 N1 C5 C11 -2.5(6) . . . . ?
Fe1 N2 C6 C7 179.6(4) . . . . ?
Fe1 N2 C10 C9 178.8(4) . . . . ?
Fe1 N2 C10 C11 -0.9(7) . . . 2 ?
O1 N3 C11 O2 -168.6(4) 2 . . . ?
O1 N3 C11 C5 -48.8(7) 2 . . . ?
O1 N3 C11 C10 70.9(6) 2 . . 2 ?
O1 N3 C13 C12 178.8(5) 2 . . . ?
O1 N3 C13 C14 -63.2(7) 2 . . . ?
O1 N3 C13 C15 62.0(7) 2 . . . ?
O2 C12 C13 N3 -32.4(6) . . . . ?
O2 C12 C13 C14 -148.1(5) . . . . ?
O2 C12 C13 C15 83.6(6) . . . . ?
N1 Fe1 O1 N3 125.8(4) . . . 2 ?
N1 Fe1 O1 N3 -54.2(4) 2 . . 2 ?
N1 C1 C2 C3 0.2(8) . . . . ?
N1 C5 C11 O2 173.1(4) . . . . ?
N1 C5 C11 N3 57.0(6) . . . . ?
N1 C5 C11 C10 -61.7(6) . . . 2 ?
N2 Fe1 O1 N3 -146.6(4) 2 . . 2 ?
N2 Fe1 O1 N3 33.4(4) . . . 2 ?
N2 C6 C7 C8 1.6(9) . . . . ?
C1 N1 C5 C4 0.6(8) . . . . ?
C1 N1 C5 C11 179.7(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C4 C5 C11 -178.9(5) . . . . ?
C4 C5 C11 O2 -7.8(7) . . . . ?
C4 C5 C11 N3 -123.9(6) . . . . ?
C4 C5 C11 C10 117.4(6) . . . 2 ?
C5 N1 C1 C2 -0.8(8) . . . . ?
C6 N2 C10 C9 -0.8(9) . . . . ?
C6 N2 C10 C11 179.5(5) . . . 2 ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C7 C8 C9 C10 -0.9(9) . . . . ?
C8 C9 C10 N2 1.7(9) . . . . ?
C8 C9 C10 C11 -178.7(5) . . . 2 ?
C10 N2 C6 C7 -0.9(8) . . . . ?
C11 O2 C12 C13 22.0(6) . . . . ?
C11 N3 C13 C12 33.2(6) . . . . ?
C11 N3 C13 C14 151.2(5) . . . . ?
C11 N3 C13 C15 -83.6(6) . . . . ?
C12 O2 C11 N3 -0.4(6) . . . . ?
C12 O2 C11 C5 -120.4(5) . . . . ?
C12 O2 C11 C10 116.4(5) . . . 2 ?
C13 N3 C11 O2 -22.3(6) . . . . ?
C13 N3 C11 C5 97.5(6) . . . . ?
C13 N3 C11 C10 -142.7(5) . . . 2 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 -5 -3 0.0382 10.8004 -5.2829 -3.2804 0.1991 0.8292 -0.5223
-1 -12 -4 0.0746 -1.1281 -12.3355 -4.0827 -0.0775 -0.3290 -0.9412
-10 7 4 0.0315 -10.2484 6.7755 3.7180 -0.1812 -0.7537 0.6318
-3 10 9 0.0689 -2.5477 9.5895 8.8931 0.2978 -0.0403 0.9538
-1 11 -13 0.0119 -1.0129 10.9858 -12.8592 -0.9558 0.1248 0.2661
3 -9 -9 0.0762 2.5316 -9.4262 -9.0719 -0.3113 0.0421 -0.9494
1 -11 12 0.0155 1.1243 -11.4094 12.4806 0.9435 -0.1231 -0.3077

_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_eb16206vt_150
_database_code_depnum_ccdc_archive 'CCDC 1534668'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C30 H32 Co N6 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C38 H44 Cl6 Co N10 O4 Re'
_chemical_formula_weight         1162.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Cl6 Co N3 O2 Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.5159(6)
_cell_length_b                   11.1140(4)
_cell_length_c                   15.7455(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.854(5)
_cell_angle_gamma                90
_cell_volume                     2210.29(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    149.94(13)
_cell_measurement_theta_max      28.9000
_cell_measurement_theta_min      3.2480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -12 -13 0.1726
-8 -12 12 0.1046
0 11 -13 0.1343
1 -12 11 0.1030
-20 3 0 0.0377
4 -16 -3 0.1696
20 -3 0 0.0377
-5 11 13 0.2147
4 16 1 0.1608
19 -2 3 0.0415
19 7 0 0.0747
-4 16 1 0.1613
17 10 -9 0.1108

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0523 -11.6739 -13.0522 -0.0430 -0.3902 0.9324
-8.3922 -11.6920 11.9915 0.2888 -0.9173 -0.2348
0.3926 10.7921 -12.9984 0.1079 0.9293 0.3501
0.6281 -11.7652 10.9925 -0.1288 -0.9431 -0.2301
-19.9613 3.0989 0.0008 0.9421 0.2790 0.0199
3.8163 -15.6173 -3.0430 -0.0953 -0.8489 0.5503
19.9613 -3.0989 -0.0008 -0.9421 -0.2790 -0.0199
-5.0672 10.6990 13.0498 0.0468 0.3341 -0.9061
4.2213 15.5581 1.0417 -0.2630 0.8527 -0.4914
18.9230 -2.1311 3.0070 -0.9327 -0.2891 -0.1891
19.1096 6.6587 0.0229 -0.9324 0.2883 -0.2789
-3.7811 15.6278 1.0392 0.1184 0.8969 -0.4518
17.3122 9.6481 -8.9877 -0.7448 0.6834 0.0952

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36387
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.94(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.8206
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 -60.00   50
  2  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 120.00   50
  3  ω    -16.00  81.00   1.00    5.00    --   10.92  57.00 150.00   97
  4  ω    -62.00  33.00   1.00    5.00    --   10.92 -38.00-120.00   95
  5  ω    -59.00  38.00   1.00    5.00    --   10.92 -57.00   0.00   97
  6  ω    -20.00  51.00   1.00    5.00    --   10.92 -99.00 -90.00   71
  7  ω    -59.00  24.00   1.00    5.00    --   10.92 -57.00 -30.00   83
  8  ω    -12.00  78.00   1.00    5.00    --   10.92  38.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476823000
_diffrn_orient_matrix_UB_12      -0.0031406000
_diffrn_orient_matrix_UB_13      -0.0123512000
_diffrn_orient_matrix_UB_21      -0.0050109000
_diffrn_orient_matrix_UB_22      0.0577518000
_diffrn_orient_matrix_UB_23      -0.0236953000
_diffrn_orient_matrix_UB_31      -0.0051703000
_diffrn_orient_matrix_UB_32      -0.0268765000
_diffrn_orient_matrix_UB_33      -0.0494030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4361
_reflns_number_total             5419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.286
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+22.5970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N4, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C)
;
_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 0.5000 0.0000 0.0000 0.01752(11) Uani 1 2 d S T P . .
Co1 Co 1.0000 0.0000 0.5000 0.0159(2) Uani 1 2 d S T P . .
Cl1 Cl 0.55450(14) -0.0165(2) -0.12644(12) 0.0306(5) Uani 1 1 d . . . . .
Cl2 Cl 0.32124(13) -0.0029(2) -0.09786(12) 0.0303(4) Uani 1 1 d . . . . .
Cl3 Cl 0.5029(2) 0.21010(17) -0.0109(2) 0.0425(6) Uani 1 1 d . . . . .
O1 O 0.9765(4) 0.0335(4) 0.6256(4) 0.0252(12) Uani 1 1 d . . . . .
O2 O 0.9057(4) 0.3369(5) 0.5975(4) 0.0288(12) Uani 1 1 d . . . . .
N1 N 0.8690(5) 0.0917(5) 0.4365(4) 0.0196(12) Uani 1 1 d . . . . .
N2 N 1.0756(5) 0.1537(5) 0.5140(4) 0.0196(12) Uani 1 1 d . . . . .
N3 N 0.9534(5) 0.1440(6) 0.6355(4) 0.0233(13) Uani 1 1 d . . . . .
C1 C 0.7972(6) 0.0586(7) 0.3572(5) 0.0222(15) Uani 1 1 d . . . . .
H1 H 0.8109 -0.0091 0.3284 0.027 Uiso 1 1 calc R . . . .
C2 C 0.7039(6) 0.1194(8) 0.3159(5) 0.0285(17) Uani 1 1 d . . . . .
H2 H 0.6563 0.0947 0.2598 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6828(6) 0.2180(8) 0.3597(6) 0.0295(18) Uani 1 1 d . . . . .
H3 H 0.6193 0.2594 0.3339 0.035 Uiso 1 1 calc R . . . .
C4 C 0.7555(6) 0.2553(7) 0.4416(6) 0.0265(17) Uani 1 1 d . . . . .
H4 H 0.7421 0.3214 0.4720 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8485(6) 0.1917(6) 0.4769(5) 0.0185(15) Uani 1 1 d . . . . .
C6 C 1.1632(6) 0.1655(7) 0.4932(5) 0.0218(15) Uani 1 1 d . . . . .
H6 H 1.1899 0.0982 0.4734 0.026 Uiso 1 1 calc R . . . .
C7 C 1.2154(6) 0.2752(7) 0.5003(5) 0.0259(16) Uani 1 1 d . . . . .
H7 H 1.2755 0.2815 0.4848 0.031 Uiso 1 1 calc R . . . .
C8 C 1.1764(6) 0.3737(7) 0.5306(6) 0.0275(17) Uani 1 1 d . . . . .
H8 H 1.2103 0.4477 0.5364 0.033 Uiso 1 1 calc R . . . .
C9 C 1.0853(6) 0.3624(7) 0.5528(5) 0.0238(16) Uani 1 1 d . . . . .
H9 H 1.0571 0.4281 0.5730 0.029 Uiso 1 1 calc R . . . .
C10 C 1.0391(5) 0.2509(7) 0.5438(4) 0.0194(15) Uani 1 1 d . . . . .
C11 C 0.9366(6) 0.2323(6) 0.5625(5) 0.0204(15) Uani 1 1 d . . . . .
C12 C 0.9267(8) 0.3234(8) 0.6927(6) 0.0346(19) Uani 1 1 d . . . . .
H12A H 0.8765 0.3695 0.7107 0.042 Uiso 1 1 calc R . . . .
H12B H 0.9977 0.3505 0.7279 0.042 Uiso 1 1 calc R . . . .
C13 C 0.9148(7) 0.1871(7) 0.7073(6) 0.0301(18) Uani 1 1 d . . . . .
C14 C 0.9868(9) 0.1449(9) 0.7997(6) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.9855 0.0586 0.8020 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.9631 0.1777 0.8455 0.072 Uiso 1 1 calc GR . . . .
H14C H 1.0578 0.1716 0.8102 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.8001(8) 0.1487(9) 0.6840(8) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.7581 0.1800 0.6254 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.7740 0.1794 0.7290 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.7959 0.0624 0.6829 0.073 Uiso 1 1 calc GR . . . .
N4 N 0.3624(8) 0.4964(11) 0.0141(8) 0.073(3) Uani 1 1 d . U . . .
C16 C 0.4401(10) 0.4766(13) 0.0699(10) 0.072(4) Uani 1 1 d . U . . .
C17 C 0.5396(13) 0.453(2) 0.1404(12) 0.133(8) Uani 1 1 d . U . . .
H17A H 0.5374 0.4806 0.1974 0.200 Uiso 1 1 calc GR . . . .
H17B H 0.5948 0.4943 0.1272 0.200 Uiso 1 1 calc GR . . . .
H17C H 0.5533 0.3679 0.1437 0.200 Uiso 1 1 calc GR . . . .
N5 N 1.2018(10) 0.3103(13) 0.7750(9) 0.094(4) Uani 1 1 d . U . . .
C18 C 1.2750(9) 0.2758(12) 0.7633(7) 0.057(3) Uani 1 1 d . U . . .
C19 C 1.3666(9) 0.2285(12) 0.7468(9) 0.067(3) Uani 1 1 d . U . . .
H19A H 1.3436 0.1771 0.6944 0.100 Uiso 1 1 calc GR . . . .
H19B H 1.4095 0.1831 0.7988 0.100 Uiso 1 1 calc GR . . . .
H19C H 1.4074 0.2938 0.7365 0.100 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3630(17) . ?
Re1 Cl1 2.3630(17) 3_655 ?
Re1 Cl2 2.3585(16) 3_655 ?
Re1 Cl2 2.3585(16) . ?
Re1 Cl3 2.3427(19) 3_655 ?
Re1 Cl3 2.3427(19) . ?
Co1 O1 2.144(5) . ?
Co1 O1 2.144(5) 3_756 ?
Co1 N1 1.978(6) . ?
Co1 N1 1.978(6) 3_756 ?
Co1 N2 1.963(6) 3_756 ?
Co1 N2 1.963(6) . ?
O1 N3 1.290(8) . ?
O2 C11 1.412(8) . ?
O2 C12 1.431(10) . ?
N1 C1 1.331(9) . ?
N1 C5 1.359(9) . ?
N2 C6 1.343(9) . ?
N2 C10 1.339(9) . ?
N3 C11 1.466(9) . ?
N3 C13 1.484(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(10) . ?
C5 C11 1.514(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(10) . ?
C10 C11 1.530(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.549(12) . ?
C13 C14 1.508(13) . ?
C13 C15 1.521(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N4 C16 1.126(16) . ?
C16 C17 1.43(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N5 C18 1.135(15) . ?
C18 C19 1.451(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
Cl1 Re1 Cl1 180.0 . 3_655 ?
Cl2 Re1 Cl1 89.85(6) 3_655 . ?
Cl2 Re1 Cl1 90.15(6) 3_655 3_655 ?
Cl2 Re1 Cl1 89.85(6) . 3_655 ?
Cl2 Re1 Cl1 90.15(6) . . ?
Cl2 Re1 Cl2 180.0 3_655 . ?
Cl3 Re1 Cl1 90.13(8) 3_655 . ?
Cl3 Re1 Cl1 90.13(8) . 3_655 ?
Cl3 Re1 Cl1 89.87(8) 3_655 3_655 ?
Cl3 Re1 Cl1 89.87(8) . . ?
Cl3 Re1 Cl2 90.34(9) . . ?
Cl3 Re1 Cl2 90.34(9) 3_655 3_655 ?
Cl3 Re1 Cl2 89.66(9) . 3_655 ?
Cl3 Re1 Cl2 89.65(9) 3_655 . ?
Cl3 Re1 Cl3 180.0 3_655 . ?
O1 Co1 O1 180.00(7) 3_756 . ?
N1 Co1 O1 91.3(2) . 3_756 ?
N1 Co1 O1 88.7(2) 3_756 3_756 ?
N1 Co1 O1 91.3(2) 3_756 . ?
N1 Co1 O1 88.7(2) . . ?
N1 Co1 N1 180.0(3) 3_756 . ?
N2 Co1 O1 90.7(2) . 3_756 ?
N2 Co1 O1 89.3(2) 3_756 3_756 ?
N2 Co1 O1 89.3(2) . . ?
N2 Co1 O1 90.7(2) 3_756 . ?
N2 Co1 N1 93.2(2) 3_756 . ?
N2 Co1 N1 86.8(2) 3_756 3_756 ?
N2 Co1 N1 86.8(2) . . ?
N2 Co1 N1 93.2(2) . 3_756 ?
N2 Co1 N2 180.0 3_756 . ?
N3 O1 Co1 113.5(4) . . ?
C11 O2 C12 110.3(6) . . ?
C1 N1 Co1 123.7(5) . . ?
C1 N1 C5 117.6(6) . . ?
C5 N1 Co1 118.7(5) . . ?
C6 N2 Co1 121.7(5) . . ?
C10 N2 Co1 119.9(5) . . ?
C10 N2 C6 118.3(6) . . ?
O1 N3 C11 121.3(6) . . ?
O1 N3 C13 124.4(6) . . ?
C11 N3 C13 112.5(6) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(7) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.7(7) . . ?
N1 C5 C11 115.7(6) . . ?
C4 C5 C11 121.5(7) . . ?
N2 C6 H6 119.0 . . ?
N2 C6 C7 122.1(7) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(7) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.6(7) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.6(7) . . ?
N2 C10 C11 115.5(6) . . ?
C9 C10 C11 120.8(6) . . ?
O2 C11 N3 103.3(5) . . ?
O2 C11 C5 110.1(6) . . ?
O2 C11 C10 112.2(6) . . ?
N3 C11 C5 110.6(6) . . ?
N3 C11 C10 110.0(6) . . ?
C5 C11 C10 110.4(6) . . ?
O2 C12 H12A 110.7 . . ?
O2 C12 H12B 110.7 . . ?
O2 C12 C13 105.4(6) . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
N3 C13 C12 96.8(6) . . ?
N3 C13 C14 110.7(7) . . ?
N3 C13 C15 109.3(7) . . ?
C14 C13 C12 112.4(8) . . ?
C14 C13 C15 113.5(8) . . ?
C15 C13 C12 112.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 179.1(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 178.2(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Co1 O1 N3 C11 5.0(8) . . . . ?
Co1 O1 N3 C13 168.6(6) . . . . ?
Co1 N1 C1 C2 176.5(6) . . . . ?
Co1 N1 C5 C4 -174.4(5) . . . . ?
Co1 N1 C5 C11 7.7(8) . . . . ?
Co1 N2 C6 C7 178.0(6) . . . . ?
Co1 N2 C10 C9 -178.0(6) . . . . ?
Co1 N2 C10 C11 -1.5(8) . . . . ?
O1 N3 C11 O2 175.6(6) . . . . ?
O1 N3 C11 C5 57.8(8) . . . . ?
O1 N3 C11 C10 -64.4(8) . . . . ?
O1 N3 C13 C12 168.7(7) . . . . ?
O1 N3 C13 C14 51.6(10) . . . . ?
O1 N3 C13 C15 -74.1(10) . . . . ?
O2 C12 C13 N3 32.8(8) . . . . ?
O2 C12 C13 C14 148.6(7) . . . . ?
O2 C12 C13 C15 -81.5(8) . . . . ?
N1 C1 C2 C3 -1.5(12) . . . . ?
N1 C5 C11 O2 179.7(6) . . . . ?
N1 C5 C11 N3 -66.7(8) . . . . ?
N1 C5 C11 C10 55.3(8) . . . . ?
N2 C6 C7 C8 0.9(12) . . . . ?
N2 C10 C11 O2 177.3(6) . . . . ?
N2 C10 C11 N3 62.9(8) . . . . ?
N2 C10 C11 C5 -59.4(8) . . . . ?
C1 N1 C5 C4 3.2(10) . . . . ?
C1 N1 C5 C11 -174.7(6) . . . . ?
C1 C2 C3 C4 1.7(12) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C3 C4 C5 N1 -2.9(11) . . . . ?
C3 C4 C5 C11 174.9(7) . . . . ?
C4 C5 C11 O2 1.8(9) . . . . ?
C4 C5 C11 N3 115.4(7) . . . . ?
C4 C5 C11 C10 -122.6(7) . . . . ?
C5 N1 C1 C2 -0.9(11) . . . . ?
C6 N2 C10 C9 1.1(11) . . . . ?
C6 N2 C10 C11 177.6(6) . . . . ?
C6 C7 C8 C9 -0.6(12) . . . . ?
C7 C8 C9 C10 0.6(12) . . . . ?
C8 C9 C10 N2 -0.9(11) . . . . ?
C8 C9 C10 C11 -177.2(7) . . . . ?
C9 C10 C11 O2 -6.1(9) . . . . ?
C9 C10 C11 N3 -120.5(7) . . . . ?
C9 C10 C11 C5 117.2(7) . . . . ?
C10 N2 C6 C7 -1.1(11) . . . . ?
C11 O2 C12 C13 -30.5(9) . . . . ?
C11 N3 C13 C12 -26.4(8) . . . . ?
C11 N3 C13 C14 -143.6(7) . . . . ?
C11 N3 C13 C15 90.7(8) . . . . ?
C12 O2 C11 N3 13.2(8) . . . . ?
C12 O2 C11 C5 131.3(7) . . . . ?
C12 O2 C11 C10 -105.3(7) . . . . ?
C13 N3 C11 O2 10.2(8) . . . . ?
C13 N3 C11 C5 -107.6(7) . . . . ?
C13 N3 C11 C10 130.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_eb16091_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534671'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Re, C30 H32 Co N6 O4'
_chemical_formula_sum            'C30 H32 Br6 Co N6 O4 Re'
_chemical_formula_weight         1265.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Br6 Co N3 O2'
_chemical_oxdiff_usercomment     '@ 120 K AHP348B'
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      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                   8.1009(3)
_cell_length_b                   10.7229(3)
_cell_length_c                   10.9708(3)
_cell_angle_alpha                106.156(3)
_cell_angle_beta                 101.328(3)
_cell_angle_gamma                93.673(3)
_cell_volume                     890.36(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10793
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.6660
_cell_measurement_theta_min      4.2820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.461
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.0985
_exptl_crystal_size_mid          0.0529
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         76.023
_diffrn_reflns_theta_min         4.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -75.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   77.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   40.0000 -147.7796 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   87.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   66.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 24 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 25 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 26 omega   30.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 27 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega -113.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 29 omega  -50.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 30 omega -117.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 31 omega -117.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 32 omega -117.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 33 omega -116.00  -21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -38.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 34 omega   87.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 35 omega   80.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
 36 omega   83.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 37 omega   87.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 38 omega   83.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0753399000
_diffrn_orient_matrix_UB_12      -0.1099665000
_diffrn_orient_matrix_UB_13      0.0493270000
_diffrn_orient_matrix_UB_21      -0.0859112000
_diffrn_orient_matrix_UB_22      -0.1010112000
_diffrn_orient_matrix_UB_23      -0.1312785000
_diffrn_orient_matrix_UB_31      0.1586402000
_diffrn_orient_matrix_UB_32      0.0209436000
_diffrn_orient_matrix_UB_33      -0.0532032000
_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                3462
_reflns_number_total             3700
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.219
_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     222
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+0.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_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 0.0000 0.0000 0.0000 0.02545(12) Uani 1 2 d S T P . .
Br3 Br 0.28047(7) -0.02130(5) 0.13221(5) 0.03379(14) Uani 1 1 d . . . . .
Br1 Br 0.03535(7) 0.23991(5) 0.11984(5) 0.03452(14) Uani 1 1 d . . . . .
Br2 Br 0.14681(7) 0.04866(5) -0.16724(5) 0.03640(15) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.5000 0.5000 0.0249(2) Uani 1 2 d S T P . .
O1 O 0.2489(6) 0.5329(4) 0.4418(4) 0.0436(9) Uani 1 1 d . . . . .
O2 O 0.2759(5) 0.6327(4) 0.1699(4) 0.0418(8) Uani 1 1 d . . . . .
N1 N 0.4246(5) 0.3341(4) 0.5272(4) 0.0311(8) Uani 1 1 d . . . . .
N2 N 0.5070(5) 0.4119(4) 0.3175(4) 0.0294(8) Uani 1 1 d . . . . .
N3 N 0.2191(6) 0.5646(5) 0.3371(5) 0.0371(9) Uani 1 1 d . . . . .
C1 C 0.5027(7) 0.3068(5) 0.6340(5) 0.0319(10) Uani 1 1 d . . . . .
C2 C 0.4609(8) 0.1913(5) 0.6610(5) 0.0386(11) Uani 1 1 d . . . . .
H2 H 0.5181 0.1745 0.7358 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3307(9) 0.1017(5) 0.5722(6) 0.0443(13) Uani 1 1 d . . . . .
H3 H 0.2979 0.0236 0.5873 0.053 Uiso 1 1 calc R . . . .
C4 C 0.2518(8) 0.1289(5) 0.4635(6) 0.0427(12) Uani 1 1 d . . . . .
H4 H 0.1652 0.0692 0.4031 0.051 Uiso 1 1 calc R . . . .
C5 C 0.3006(8) 0.2465(5) 0.4425(5) 0.0395(11) Uani 1 1 d . . . . .
H5 H 0.2457 0.2645 0.3677 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5805(7) 0.3040(5) 0.2832(6) 0.0375(11) Uani 1 1 d . . . . .
H6 H 0.6313 0.2689 0.3477 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5840(7) 0.2420(5) 0.1550(6) 0.0382(11) Uani 1 1 d . . . . .
H7 H 0.6385 0.1677 0.1343 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5065(8) 0.2913(6) 0.0595(6) 0.0418(12) Uani 1 1 d . . . . .
H8 H 0.5055 0.2503 -0.0273 0.050 Uiso 1 1 calc R . . . .
C9 C 0.4281(7) 0.4056(5) 0.0950(5) 0.0373(10) Uani 1 1 d . . . . .
H9 H 0.3744 0.4417 0.0323 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4330(6) 0.4624(5) 0.2253(5) 0.0321(10) Uani 1 1 d . . . . .
C11 C 0.3570(7) 0.5885(5) 0.2719(5) 0.0358(11) Uani 1 1 d . . . . .
C12 C 0.1010(9) 0.6348(9) 0.1667(8) 0.0591(18) Uani 1 1 d . . . . .
H12A H 0.0359 0.5575 0.1018 0.071 Uiso 1 1 calc R . . . .
H12B H 0.0634 0.7115 0.1448 0.071 Uiso 1 1 calc R . . . .
C13 C 0.0753(7) 0.6380(6) 0.3028(6) 0.0411(12) Uani 1 1 d . . . . .
C14 C -0.0927(8) 0.5621(6) 0.2982(8) 0.0524(16) Uani 1 1 d . . . . .
H14A H -0.1095 0.4793 0.2319 0.079 Uiso 1 1 calc GR . . . .
H14B H -0.1839 0.6114 0.2786 0.079 Uiso 1 1 calc GR . . . .
H14C H -0.0904 0.5479 0.3810 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.1032(10) 0.7753(7) 0.3970(9) 0.0632(19) Uani 1 1 d . . . . .
H15A H 0.1071 0.7703 0.4835 0.095 Uiso 1 1 calc GR . . . .
H15B H 0.0116 0.8222 0.3724 0.095 Uiso 1 1 calc GR . . . .
H15C H 0.2084 0.8201 0.3946 0.095 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 Br3 2.5049(5) . ?
Re1 Br3 2.5049(5) 2 ?
Re1 Br1 2.5107(5) . ?
Re1 Br1 2.5108(5) 2 ?
Re1 Br2 2.5226(5) . ?
Re1 Br2 2.5227(5) 2 ?
Co1 O1 2.092(4) 2_666 ?
Co1 O1 2.092(4) . ?
Co1 N1 1.963(4) . ?
Co1 N1 1.963(4) 2_666 ?
Co1 N2 1.976(4) 2_666 ?
Co1 N2 1.975(4) . ?
O1 N3 1.269(6) . ?
O2 C11 1.399(6) . ?
O2 C12 1.412(8) . ?
N1 C1 1.335(7) . ?
N1 C5 1.334(7) . ?
N2 C6 1.329(7) . ?
N2 C10 1.336(7) . ?
N3 C11 1.485(7) . ?
N3 C13 1.493(7) . ?
C1 C2 1.388(7) . ?
C1 C11 1.532(7) 2_666 ?
C2 H2 0.9300 . ?
C2 C3 1.390(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(7) . ?
C10 C11 1.522(7) . ?
C11 C1 1.532(7) 2_666 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.539(9) . ?
C13 C14 1.525(8) . ?
C13 C15 1.518(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
Br3 Re1 Br3 180.0 . 2 ?
Br3 Re1 Br1 90.211(17) . . ?
Br3 Re1 Br1 89.789(17) 2 . ?
Br3 Re1 Br1 89.789(17) . 2 ?
Br3 Re1 Br1 90.211(17) 2 2 ?
Br3 Re1 Br2 90.144(17) 2 . ?
Br3 Re1 Br2 89.856(17) . . ?
Br3 Re1 Br2 90.144(17) . 2 ?
Br3 Re1 Br2 89.856(17) 2 2 ?
Br1 Re1 Br1 180.0 . 2 ?
Br1 Re1 Br2 89.853(18) . 2 ?
Br1 Re1 Br2 89.852(18) 2 . ?
Br1 Re1 Br2 90.147(18) . . ?
Br1 Re1 Br2 90.148(18) 2 2 ?
Br2 Re1 Br2 180.00(2) . 2 ?
O1 Co1 O1 180.0 . 2_666 ?
N1 Co1 O1 88.66(17) . 2_666 ?
N1 Co1 O1 88.66(17) 2_666 . ?
N1 Co1 O1 91.34(17) . . ?
N1 Co1 O1 91.34(17) 2_666 2_666 ?
N1 Co1 N1 180.00(9) 2_666 . ?
N1 Co1 N2 92.03(17) 2_666 2_666 ?
N1 Co1 N2 92.03(17) . . ?
N1 Co1 N2 87.97(17) 2_666 . ?
N1 Co1 N2 87.97(17) . 2_666 ?
N2 Co1 O1 89.19(17) . 2_666 ?
N2 Co1 O1 90.81(17) . . ?
N2 Co1 O1 89.19(17) 2_666 . ?
N2 Co1 O1 90.81(17) 2_666 2_666 ?
N2 Co1 N2 180.0(2) . 2_666 ?
N3 O1 Co1 113.9(3) . . ?
C11 O2 C12 111.4(5) . . ?
C1 N1 Co1 118.5(3) . . ?
C5 N1 Co1 122.9(4) . . ?
C5 N1 C1 118.6(5) . . ?
C6 N2 Co1 122.6(4) . . ?
C6 N2 C10 119.0(5) . . ?
C10 N2 Co1 118.3(3) . . ?
O1 N3 C11 121.6(5) . . ?
O1 N3 C13 122.7(4) . . ?
C11 N3 C13 110.2(4) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 C11 116.2(4) . 2_666 ?
C2 C1 C11 120.8(5) . 2_666 ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.6(5) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.4(5) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.3(5) . . ?
N2 C10 C11 116.2(4) . . ?
C9 C10 C11 121.4(5) . . ?
O2 C11 N3 103.7(4) . . ?
O2 C11 C1 110.8(4) . 2_666 ?
O2 C11 C10 113.1(4) . . ?
N3 C11 C1 110.7(4) . 2_666 ?
N3 C11 C10 109.6(4) . . ?
C10 C11 C1 108.9(4) . 2_666 ?
O2 C12 H12A 110.2 . . ?
O2 C12 H12B 110.2 . . ?
O2 C12 C13 107.4(5) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
N3 C13 C12 96.9(5) . . ?
N3 C13 C14 110.2(5) . . ?
N3 C13 C15 110.3(5) . . ?
C14 C13 C12 112.7(6) . . ?
C15 C13 C12 113.2(6) . . ?
C15 C13 C14 112.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Co1 O1 N3 C11 -5.9(7) . . . . ?
Co1 O1 N3 C13 -157.1(4) . . . . ?
Co1 N1 C1 C2 -178.8(4) . . . . ?
Co1 N1 C1 C11 1.6(6) . . . 2_666 ?
Co1 N1 C5 C4 179.0(4) . . . . ?
Co1 N2 C6 C7 179.5(4) . . . . ?
Co1 N2 C10 C9 -178.4(4) . . . . ?
Co1 N2 C10 C11 2.9(6) . . . . ?
O1 N3 C11 O2 -174.3(5) . . . . ?
O1 N3 C11 C1 -55.5(7) . . . 2_666 ?
O1 N3 C11 C10 64.6(7) . . . . ?
O1 N3 C13 C12 -175.8(6) . . . . ?
O1 N3 C13 C14 -58.5(7) . . . . ?
O1 N3 C13 C15 66.2(7) . . . . ?
O2 C12 C13 N3 -30.1(7) . . . . ?
O2 C12 C13 C14 -145.4(6) . . . . ?
O2 C12 C13 C15 85.5(7) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
N2 C6 C7 C8 -1.4(8) . . . . ?
N2 C10 C11 O2 -177.6(4) . . . . ?
N2 C10 C11 N3 -62.4(6) . . . . ?
N2 C10 C11 C1 58.8(5) . . . 2_666 ?
C1 N1 C5 C4 0.2(8) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 N1 0.1(9) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
C5 N1 C1 C11 -179.6(5) . . . 2_666 ?
C6 N2 C10 C9 0.9(7) . . . . ?
C6 N2 C10 C11 -177.9(4) . . . . ?
C6 C7 C8 C9 1.2(8) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C8 C9 C10 N2 -0.9(8) . . . . ?
C8 C9 C10 C11 177.7(5) . . . . ?
C9 C10 C11 O2 3.7(7) . . . . ?
C9 C10 C11 N3 118.9(5) . . . . ?
C9 C10 C11 C1 -119.9(5) . . . 2_666 ?
C10 N2 C6 C7 0.3(8) . . . . ?
C11 O2 C12 C13 21.0(8) . . . . ?
C11 N3 C13 C12 30.1(6) . . . . ?
C11 N3 C13 C14 147.4(5) . . . . ?
C11 N3 C13 C15 -87.8(6) . . . . ?
C11 C1 C2 C3 179.1(5) 2_666 . . . ?
C12 O2 C11 N3 -1.2(7) . . . . ?
C12 O2 C11 C1 -120.0(6) . . . 2_666 ?
C12 O2 C11 C10 117.5(6) . . . . ?
C13 N3 C11 O2 -19.9(6) . . . . ?
C13 N3 C11 C1 98.9(5) . . . 2_666 ?
C13 N3 C11 C10 -141.0(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
-5 -2 4 0.0181 -4.9972 -1.9998 3.9962 0.0405 0.1067 -1.0472
5 2 -4 0.0181 4.9972 1.9998 -3.9962 -0.0405 -0.1067 1.0472
1 -4 -5 0.0451 0.9965 -3.9967 -5.0011 0.2679 0.9746 0.3405
-1 4 5 0.0322 -0.9965 3.9967 5.0011 -0.2679 -0.9746 -0.3405
0 5 -4 0.0140 -0.0013 4.9990 -3.9948 -0.7469 0.0196 0.3170
0 -5 4 0.0140 0.0013 -4.9990 3.9948 0.7469 -0.0196 -0.3170

_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_eb16206vt_250
_database_code_depnum_ccdc_archive 'CCDC 1534670'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C30 H32 Co N6 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C38 H44 Cl6 Co N10 O4 Re'
_chemical_formula_weight         1162.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Cl6 Co N3 O2 Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.4707(5)
_cell_length_b                   11.3978(3)
_cell_length_c                   15.6234(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.044(4)
_cell_angle_gamma                90
_cell_volume                     2253.47(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11490
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      28.4680
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -12 -13 0.1726
4 -16 -3 0.1696
1 -12 11 0.1030
0 11 -13 0.1343
-4 16 1 0.1613
-5 11 13 0.2147
-20 3 0 0.0377
20 -3 0 0.0377
-8 -12 12 0.1045
4 16 1 0.1608
19 -2 3 0.0415
19 7 0 0.0747
17 10 -9 0.1108

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9732 -11.9906 -12.9748 -0.0430 -0.3902 0.9324
3.9706 -15.9875 -2.9887 -0.0953 -0.8489 0.5503
0.9832 -11.9910 10.9881 -0.1288 -0.9431 -0.2301
0.0136 10.9915 -12.9845 0.1079 0.9293 0.3501
-3.9710 15.9878 0.9916 0.1184 0.8969 -0.4518
-4.9747 10.9915 12.9752 0.0468 0.3341 -0.9061
-19.9691 3.0097 -0.0076 0.9421 0.2790 0.0199
19.9691 -3.0097 0.0076 -0.9421 -0.2790 -0.0199
-8.0047 -11.9856 11.9837 0.2888 -0.9173 -0.2348
4.0184 15.9828 0.9943 -0.2630 0.8527 -0.4914
18.9725 -2.0103 3.0025 -0.9327 -0.2891 -0.1891
18.9851 6.9818 0.0038 -0.9324 0.2883 -0.2789
16.9904 9.9814 -8.9845 -0.7448 0.6834 0.0952

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.220
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.8274
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 -60.00   50
  2  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 120.00   50
  3  ω    -16.00  81.00   1.00    5.00    --   10.92  57.00 150.00   97
  4  ω    -62.00  33.00   1.00    5.00    --   10.92 -38.00-120.00   95
  5  ω    -59.00  38.00   1.00    5.00    --   10.92 -57.00   0.00   97
  6  ω    -20.00  51.00   1.00    5.00    --   10.92 -99.00 -90.00   71
  7  ω    -59.00  24.00   1.00    5.00    --   10.92 -57.00 -30.00   83
  8  ω    -12.00  78.00   1.00    5.00    --   10.92  38.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0477346000
_diffrn_orient_matrix_UB_12      -0.0037371000
_diffrn_orient_matrix_UB_13      -0.0115261000
_diffrn_orient_matrix_UB_21      -0.0054876000
_diffrn_orient_matrix_UB_22      0.0562211000
_diffrn_orient_matrix_UB_23      -0.0239835000
_diffrn_orient_matrix_UB_31      -0.0049602000
_diffrn_orient_matrix_UB_32      -0.0264313000
_diffrn_orient_matrix_UB_33      -0.0493409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4097
_reflns_number_total             5538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+6.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N5, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C)
;
_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 0.0000 0.5000 0.0000 0.02974(10) Uani 1 2 d S T P . .
Cl1 Cl 0.05759(12) 0.49432(14) -0.12688(10) 0.0500(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00574(15) 0.70549(13) -0.00063(15) 0.0662(5) Uani 1 1 d . . . . .
Cl3 Cl 0.17749(10) 0.49704(15) 0.09850(10) 0.0504(3) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.5000 0.5000 0.02625(17) Uani 1 2 d S T P . .
O1 O 0.5254(3) 0.4658(3) 0.3776(3) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.5982(3) 0.1700(3) 0.4013(3) 0.0452(10) Uani 1 1 d . . . . .
N1 N 0.4245(3) 0.3431(4) 0.4859(3) 0.0345(10) Uani 1 1 d . . . . .
N2 N 0.3656(3) 0.5941(4) 0.4349(3) 0.0341(9) Uani 1 1 d . . . . .
N3 N 0.5523(4) 0.3580(4) 0.3675(3) 0.0376(10) Uani 1 1 d . . . . .
N4 N 0.2989(10) 0.1942(16) 0.2278(10) 0.213(8) Uani 1 1 d . U . . .
C1 C 0.3357(4) 0.3279(5) 0.5050(4) 0.0410(13) Uani 1 1 d . . . . .
H1 H 0.3068 0.3926 0.5243 0.049 Uiso 1 1 calc R . . . .
C2 C 0.2854(5) 0.2225(6) 0.4976(5) 0.0505(15) Uani 1 1 d . . . . .
H2 H 0.2239 0.2157 0.5118 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3270(5) 0.1272(6) 0.4691(4) 0.0525(16) Uani 1 1 d . . . . .
H3 H 0.2941 0.0544 0.4634 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4198(5) 0.1401(5) 0.4484(4) 0.0438(13) Uani 1 1 d . . . . .
H4 H 0.4501 0.0763 0.4296 0.053 Uiso 1 1 calc R . . . .
C5 C 0.4644(4) 0.2486(5) 0.4567(3) 0.0332(11) Uani 1 1 d . . . . .
C6 C 0.2925(4) 0.5601(5) 0.3554(4) 0.0394(12) Uani 1 1 d . . . . .
H6 H 0.3046 0.4925 0.3271 0.047 Uiso 1 1 calc R . . . .
C7 C 0.1999(5) 0.6225(6) 0.3146(4) 0.0509(15) Uani 1 1 d . . . . .
H7 H 0.1521 0.5992 0.2585 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1803(5) 0.7186(6) 0.3582(4) 0.0523(16) Uani 1 1 d . . . . .
H8 H 0.1173 0.7596 0.3331 0.063 Uiso 1 1 calc R . . . .
C9 C 0.2535(4) 0.7553(5) 0.4394(4) 0.0442(13) Uani 1 1 d . . . . .
H9 H 0.2412 0.8212 0.4695 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3455(4) 0.6916(5) 0.4748(3) 0.0332(11) Uani 1 1 d . . . . .
C11 C 0.5674(4) 0.2695(4) 0.4390(3) 0.0335(11) Uani 1 1 d . . . . .
C12 C 0.5824(10) 0.1859(7) 0.3078(6) 0.107(4) Uani 1 1 d . . . . .
H12A H 0.5138 0.1558 0.2705 0.128 Uiso 1 1 calc R . . . .
H12B H 0.6366 0.1453 0.2914 0.128 Uiso 1 1 calc R . . . .
C13 C 0.5886(6) 0.3182(6) 0.2939(4) 0.0544(17) Uani 1 1 d . . . . .
C14 C 0.7005(8) 0.3594(11) 0.3117(8) 0.125(4) Uani 1 1 d . . . . .
H14A H 0.6999 0.4406 0.2953 0.188 Uiso 1 1 calc GR . . . .
H14B H 0.7317 0.3137 0.2759 0.188 Uiso 1 1 calc GR . . . .
H14C H 0.7410 0.3499 0.3752 0.188 Uiso 1 1 calc GR . . . .
C15 C 0.5128(10) 0.3544(10) 0.2026(5) 0.117(4) Uani 1 1 d . . . . .
H15A H 0.4448 0.3204 0.1936 0.176 Uiso 1 1 calc GR . . . .
H15B H 0.5384 0.3277 0.1557 0.176 Uiso 1 1 calc GR . . . .
H15C H 0.5068 0.4384 0.2002 0.176 Uiso 1 1 calc GR . . . .
C16 C 0.2208(10) 0.2207(12) 0.2350(8) 0.120(4) Uani 1 1 d . U . . .
C17 C 0.1256(8) 0.2638(11) 0.2518(9) 0.144(5) Uani 1 1 d . U . . .
H17A H 0.0962 0.3288 0.2121 0.217 Uiso 1 1 calc GR . . . .
H17B H 0.1444 0.2886 0.3140 0.217 Uiso 1 1 calc GR . . . .
H17C H 0.0743 0.2019 0.2400 0.217 Uiso 1 1 calc GR . . . .
N5 N 0.1398(11) 0.4952(11) 0.4946(13) 0.170(6) Uani 1 1 d . U . . .
C18 C 0.0592(18) 0.4880(15) 0.454(2) 0.239(11) Uani 1 1 d . U . . .
C19 C -0.036(2) 0.474(2) 0.375(2) 0.36(2) Uani 1 1 d . U . . .
H19A H -0.0426 0.5395 0.3344 0.543 Uiso 1 1 calc GR . . . .
H19B H -0.0966 0.4717 0.3939 0.543 Uiso 1 1 calc GR . . . .
H19C H -0.0319 0.4028 0.3439 0.543 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3643(14) . ?
Re1 Cl1 2.3642(14) 3_565 ?
Re1 Cl2 2.3436(14) . ?
Re1 Cl2 2.3436(14) 3_565 ?
Re1 Cl3 2.3587(13) 3_565 ?
Re1 Cl3 2.3587(13) . ?
Co1 O1 2.093(4) . ?
Co1 O1 2.093(4) 3_666 ?
Co1 N1 2.031(4) . ?
Co1 N1 2.031(4) 3_666 ?
Co1 N2 2.049(4) 3_666 ?
Co1 N2 2.049(4) . ?
O1 N3 1.305(5) . ?
O2 C11 1.405(6) . ?
O2 C12 1.414(8) . ?
N1 C1 1.339(6) . ?
N1 C5 1.352(6) . ?
N2 C6 1.351(7) . ?
N2 C10 1.346(6) . ?
N3 C11 1.467(7) . ?
N3 C13 1.466(7) . ?
N4 C16 1.136(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(8) . ?
C5 C11 1.523(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(8) . ?
C10 C11 1.517(7) 3_666 ?
C11 C10 1.517(7) 3_666 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.529(10) . ?
C13 C14 1.511(11) . ?
C13 C15 1.499(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.478(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N5 C18 1.06(2) . ?
C18 C19 1.46(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
Cl1 Re1 Cl1 180.0 3_565 . ?
Cl2 Re1 Cl1 90.17(6) 3_565 3_565 ?
Cl2 Re1 Cl1 89.83(6) 3_565 . ?
Cl2 Re1 Cl1 90.18(6) . . ?
Cl2 Re1 Cl1 89.83(6) . 3_565 ?
Cl2 Re1 Cl2 180.0 3_565 . ?
Cl2 Re1 Cl3 90.60(6) 3_565 . ?
Cl2 Re1 Cl3 90.60(6) . 3_565 ?
Cl2 Re1 Cl3 89.40(6) 3_565 3_565 ?
Cl2 Re1 Cl3 89.40(6) . . ?
Cl3 Re1 Cl1 89.78(5) . . ?
Cl3 Re1 Cl1 89.78(5) 3_565 3_565 ?
Cl3 Re1 Cl1 90.22(5) . 3_565 ?
Cl3 Re1 Cl1 90.22(5) 3_565 . ?
Cl3 Re1 Cl3 180.00(8) . 3_565 ?
O1 Co1 O1 180.0(2) . 3_666 ?
N1 Co1 O1 88.27(16) . . ?
N1 Co1 O1 88.26(16) 3_666 3_666 ?
N1 Co1 O1 91.74(16) 3_666 . ?
N1 Co1 O1 91.74(16) . 3_666 ?
N1 Co1 N1 180.0 3_666 . ?
N1 Co1 N2 85.27(16) . 3_666 ?
N1 Co1 N2 94.73(16) 3_666 3_666 ?
N1 Co1 N2 85.27(16) 3_666 . ?
N1 Co1 N2 94.73(16) . . ?
N2 Co1 O1 87.83(16) . 3_666 ?
N2 Co1 O1 92.17(16) . . ?
N2 Co1 O1 87.83(16) 3_666 . ?
N2 Co1 O1 92.17(16) 3_666 3_666 ?
N2 Co1 N2 180.0 3_666 . ?
N3 O1 Co1 115.1(3) . . ?
C11 O2 C12 111.6(5) . . ?
C1 N1 Co1 122.8(4) . . ?
C1 N1 C5 117.5(5) . . ?
C5 N1 Co1 119.7(3) . . ?
C6 N2 Co1 123.2(4) . . ?
C10 N2 Co1 119.1(4) . . ?
C10 N2 C6 117.6(5) . . ?
O1 N3 C11 121.8(4) . . ?
O1 N3 C13 124.5(5) . . ?
C13 N3 C11 112.8(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(6) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 C11 115.4(4) . . ?
C4 C5 C11 121.7(5) . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C7 122.2(5) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(6) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(6) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.0(5) . . ?
N2 C10 C11 115.8(5) . 3_666 ?
C9 C10 C11 121.2(5) . 3_666 ?
O2 C11 N3 102.7(4) . . ?
O2 C11 C5 111.6(4) . . ?
O2 C11 C10 111.0(4) . 3_666 ?
N3 C11 C5 110.4(4) . . ?
N3 C11 C10 109.8(4) . 3_666 ?
C10 C11 C5 111.1(4) 3_666 . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
O2 C12 C13 106.1(6) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
N3 C13 C12 98.3(5) . . ?
N3 C13 C14 109.9(6) . . ?
N3 C13 C15 111.0(6) . . ?
C14 C13 C12 112.3(8) . . ?
C15 C13 C12 110.7(7) . . ?
C15 C13 C14 113.6(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 174.1(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 161(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Co1 O1 N3 C11 -2.4(6) . . . . ?
Co1 O1 N3 C13 -170.8(4) . . . . ?
Co1 N1 C1 C2 -178.6(5) . . . . ?
Co1 N1 C5 C4 177.9(4) . . . . ?
Co1 N1 C5 C11 1.6(6) . . . . ?
Co1 N2 C6 C7 177.1(4) . . . . ?
Co1 N2 C10 C9 -175.0(4) . . . . ?
Co1 N2 C10 C11 6.8(6) . . . 3_666 ?
O1 N3 C11 O2 -178.2(4) . . . . ?
O1 N3 C11 C5 62.8(6) . . . . ?
O1 N3 C11 C10 -60.1(6) . . . 3_666 ?
O1 N3 C13 C12 -168.0(6) . . . . ?
O1 N3 C13 C14 74.5(9) . . . . ?
O1 N3 C13 C15 -52.0(9) . . . . ?
O2 C12 C13 N3 -28.3(9) . . . . ?
O2 C12 C13 C14 87.2(9) . . . . ?
O2 C12 C13 C15 -144.6(7) . . . . ?
N1 C1 C2 C3 -0.2(10) . . . . ?
N1 C5 C11 O2 -174.7(4) . . . . ?
N1 C5 C11 N3 -61.3(6) . . . . ?
N1 C5 C11 C10 60.8(6) . . . 3_666 ?
N2 C6 C7 C8 -2.7(9) . . . . ?
C1 N1 C5 C4 -1.7(8) . . . . ?
C1 N1 C5 C11 -178.0(5) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 N1 1.6(9) . . . . ?
C3 C4 C5 C11 177.7(5) . . . . ?
C4 C5 C11 O2 9.0(7) . . . . ?
C4 C5 C11 N3 122.4(5) . . . . ?
C4 C5 C11 C10 -115.5(6) . . . 3_666 ?
C5 N1 C1 C2 1.0(8) . . . . ?
C6 N2 C10 C9 1.7(8) . . . . ?
C6 N2 C10 C11 -176.5(5) . . . 3_666 ?
C6 C7 C8 C9 2.7(10) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C8 C9 C10 N2 -1.7(8) . . . . ?
C8 C9 C10 C11 176.4(5) . . . 3_666 ?
C10 N2 C6 C7 0.6(8) . . . . ?
C11 O2 C12 C13 26.4(10) . . . . ?
C11 N3 C13 C12 22.7(8) . . . . ?
C11 N3 C13 C14 -94.8(8) . . . . ?
C11 N3 C13 C15 138.7(7) . . . . ?
C12 O2 C11 N3 -11.5(7) . . . . ?
C12 O2 C11 C5 106.6(7) . . . . ?
C12 O2 C11 C10 -128.8(7) . . . 3_666 ?
C13 N3 C11 O2 -8.6(6) . . . . ?
C13 N3 C11 C5 -127.6(5) . . . . ?
C13 N3 C11 C10 109.5(5) . . . 3_666 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_eb16060_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534672'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C21 H25 N6 Ni O2, C2 H3 N'
_chemical_formula_sum            'C23 H28 Cl6 N7 Ni O2 Re'
_chemical_formula_weight         892.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Cl6 N3 Ni O2 Re'
_chemical_oxdiff_usercomment     '@ 170 K AHP311B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0287(5)
_cell_length_b                   18.8615(4)
_cell_length_c                   22.0793(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6675.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.4040
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.1123
_exptl_crystal_size_min          0.0904
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.349
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_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  -25.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1192  -99.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1192  -99.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1192    0.0000 -180.0000 142

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1192  -99.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8379  179.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8379  -38.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8379  -19.0000  120.0000 110

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8379   57.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8379  -57.0000 -120.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120267000
_diffrn_orient_matrix_UB_12      -0.0353279000
_diffrn_orient_matrix_UB_13      0.0066913000
_diffrn_orient_matrix_UB_21      0.0420903000
_diffrn_orient_matrix_UB_22      -0.0086116000
_diffrn_orient_matrix_UB_23      0.0066696000
_diffrn_orient_matrix_UB_31      -0.0065169000
_diffrn_orient_matrix_UB_32      0.0095718000
_diffrn_orient_matrix_UB_33      0.0307047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5071
_reflns_number_total             6101
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+16.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C19(H19a,H19b,
 H19c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.24455(2) -0.00050(2) 0.50464(2) 0.02077(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35612(9) -0.08143(8) 0.49622(6) 0.0266(3) Uani 1 1 d . . . . .
Cl2 Cl 0.24744(10) 0.01351(8) 0.39837(6) 0.0330(4) Uani 1 1 d . . . . .
Cl3 Cl 0.13364(9) 0.08107(8) 0.51047(6) 0.0275(3) Uani 1 1 d . . . . .
Cl4 Cl 0.24086(11) -0.01565(8) 0.61084(6) 0.0391(4) Uani 1 1 d . . . . .
Cl5 Cl 0.14947(10) -0.09552(8) 0.49583(7) 0.0341(4) Uani 1 1 d . . . . .
Cl6 Cl 0.33977(10) 0.09384(8) 0.51706(7) 0.0368(4) Uani 1 1 d . . . . .
Ni1 Ni 0.09805(4) 0.12959(3) 0.75671(3) 0.01917(16) Uani 1 1 d . . . . .
O1 O -0.0123(2) 0.1861(2) 0.76458(16) 0.0261(9) Uani 1 1 d . . . . .
O2 O 0.0557(2) 0.36158(19) 0.76278(17) 0.0267(9) Uani 1 1 d . . . . .
N1 N 0.1457(3) 0.1994(2) 0.82011(18) 0.0206(11) Uani 1 1 d . . . . .
N2 N 0.1356(3) 0.2010(2) 0.69167(18) 0.0200(11) Uani 1 1 d . . . . .
N3 N -0.0047(3) 0.2532(2) 0.7628(2) 0.0257(12) Uani 1 1 d . . . . .
N4 N 0.0475(3) 0.0654(3) 0.6900(2) 0.0244(11) Uani 1 1 d . . . . .
N5 N 0.0557(3) 0.0615(3) 0.8227(2) 0.0252(12) Uani 1 1 d . . . . .
N6 N 0.2095(3) 0.0779(2) 0.75197(19) 0.0253(11) Uani 1 1 d . . . . .
C1 C 0.1936(4) 0.1783(3) 0.8667(2) 0.0237(13) Uani 1 1 d . . . . .
H1 H 0.2034 0.1290 0.8720 0.028 Uiso 1 1 calc R . . . .
C2 C 0.2291(4) 0.2251(3) 0.9070(2) 0.0265(14) Uani 1 1 d . . . . .
H2 H 0.2630 0.2084 0.9393 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2149(4) 0.2963(3) 0.8999(3) 0.0297(15) Uani 1 1 d . . . . .
H3 H 0.2396 0.3295 0.9268 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1642(4) 0.3192(3) 0.8532(2) 0.0234(13) Uani 1 1 d . . . . .
H4 H 0.1524 0.3682 0.8480 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1314(3) 0.2698(3) 0.8145(2) 0.0194(13) Uani 1 1 d . . . . .
C6 C 0.1762(4) 0.1816(3) 0.6413(2) 0.0271(14) Uani 1 1 d . . . . .
H6 H 0.1836 0.1324 0.6337 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2076(4) 0.2291(3) 0.6001(2) 0.0290(15) Uani 1 1 d . . . . .
H7 H 0.2361 0.2132 0.5649 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1970(4) 0.3001(3) 0.6108(2) 0.0278(14) Uani 1 1 d . . . . .
H8 H 0.2196 0.3341 0.5836 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1528(4) 0.3220(3) 0.6618(2) 0.0257(14) Uani 1 1 d . . . . .
H9 H 0.1434 0.3709 0.6695 0.031 Uiso 1 1 calc R . . . .
C10 C 0.1232(3) 0.2709(3) 0.7009(2) 0.0184(12) Uani 1 1 d . . . . .
C11 C 0.0780(3) 0.2897(3) 0.7597(2) 0.0201(12) Uani 1 1 d . . . . .
C12 C -0.0322(4) 0.3687(3) 0.7481(3) 0.0329(15) Uani 1 1 d . . . . .
H12A H -0.0405 0.3703 0.7037 0.040 Uiso 1 1 calc R . . . .
H12B H -0.0555 0.4125 0.7662 0.040 Uiso 1 1 calc R . . . .
C13 C -0.0740(4) 0.3031(3) 0.7751(3) 0.0293(14) Uani 1 1 d . . . . .
C14 C -0.0851(4) 0.3086(4) 0.8435(3) 0.0431(18) Uani 1 1 d . . . . .
H14A H -0.1031 0.2627 0.8596 0.065 Uiso 1 1 calc GR . . . .
H14B H -0.1274 0.3446 0.8527 0.065 Uiso 1 1 calc GR . . . .
H14C H -0.0320 0.3222 0.8622 0.065 Uiso 1 1 calc GR . . . .
C15 C -0.1522(4) 0.2797(4) 0.7428(3) 0.0447(17) Uani 1 1 d . . . . .
H15A H -0.1394 0.2706 0.7001 0.067 Uiso 1 1 calc GR . . . .
H15B H -0.1945 0.3171 0.7457 0.067 Uiso 1 1 calc GR . . . .
H15C H -0.1735 0.2363 0.7616 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.0248(4) 0.0339(3) 0.6501(3) 0.0274(15) Uani 1 1 d . . . . .
C17 C -0.0067(4) -0.0093(4) 0.6002(3) 0.0363(16) Uani 1 1 d . . . . .
H17A H -0.0376 0.0208 0.5718 0.054 Uiso 1 1 calc GR . . . .
H17B H -0.0439 -0.0461 0.6162 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.0402 -0.0317 0.5791 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.0355(4) 0.0251(3) 0.8600(3) 0.0245(14) Uani 1 1 d . . . . .
C19 C 0.0077(4) -0.0224(4) 0.9077(3) 0.0398(18) Uani 1 1 d . . . . .
H19A H -0.0164 -0.0652 0.8896 0.060 Uiso 1 1 calc GR . . . .
H19B H -0.0345 0.0015 0.9325 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.0553 -0.0355 0.9332 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.2742(4) 0.0554(3) 0.7480(3) 0.0300(14) Uani 1 1 d . . . . .
C21 C 0.3586(4) 0.0283(4) 0.7429(4) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.3720 0.0206 0.7001 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.3630 -0.0166 0.7649 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.3977 0.0628 0.7601 0.103 Uiso 1 1 calc GR . . . .
N7 N -0.0370(5) 0.2774(5) 0.6085(3) 0.086(3) Uani 1 1 d . . . . .
C22 C -0.0207(5) 0.2664(4) 0.5603(4) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.0004(5) 0.2529(4) 0.4977(4) 0.065(2) Uani 1 1 d . . . . .
H23A H -0.0333 0.2835 0.4715 0.097 Uiso 1 1 calc GR . . . .
H23B H -0.0110 0.2031 0.4881 0.097 Uiso 1 1 calc GR . . . .
H23C H 0.0597 0.2630 0.4912 0.097 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3585(15) . ?
Re1 Cl2 2.3616(13) . ?
Re1 Cl3 2.3546(15) . ?
Re1 Cl4 2.3630(13) . ?
Re1 Cl5 2.3606(16) . ?
Re1 Cl6 2.3603(16) . ?
Ni1 O1 2.073(4) . ?
Ni1 N1 2.068(4) . ?
Ni1 N2 2.059(4) . ?
Ni1 N4 2.070(5) . ?
Ni1 N5 2.057(5) . ?
Ni1 N6 2.037(5) . ?
O1 N3 1.271(5) . ?
O2 C11 1.403(6) . ?
O2 C12 1.452(7) . ?
N1 C1 1.344(7) . ?
N1 C5 1.353(7) . ?
N2 C6 1.339(7) . ?
N2 C10 1.350(7) . ?
N3 C11 1.496(7) . ?
N3 C13 1.481(7) . ?
N4 C16 1.124(7) . ?
N5 C18 1.119(7) . ?
N6 C20 1.125(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(7) . ?
C5 C11 1.529(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(7) . ?
C10 C11 1.529(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(8) . ?
C13 C14 1.523(8) . ?
C13 C15 1.509(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.460(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.453(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.450(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N7 C22 1.114(9) . ?
C22 C23 1.445(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl2 88.81(5) . . ?
Cl1 Re1 Cl4 91.09(5) . . ?
Cl1 Re1 Cl5 89.52(6) . . ?
Cl1 Re1 Cl6 90.39(5) . . ?
Cl2 Re1 Cl4 179.40(6) . . ?
Cl3 Re1 Cl1 178.55(5) . . ?
Cl3 Re1 Cl2 89.77(5) . . ?
Cl3 Re1 Cl4 90.34(5) . . ?
Cl3 Re1 Cl5 90.76(5) . . ?
Cl3 Re1 Cl6 89.38(6) . . ?
Cl5 Re1 Cl2 90.90(5) . . ?
Cl5 Re1 Cl4 88.50(6) . . ?
Cl6 Re1 Cl2 91.05(6) . . ?
Cl6 Re1 Cl4 89.55(6) . . ?
Cl6 Re1 Cl5 178.04(6) . . ?
N1 Ni1 O1 86.01(17) . . ?
N1 Ni1 N4 176.19(19) . . ?
N2 Ni1 O1 88.38(17) . . ?
N2 Ni1 N1 86.99(16) . . ?
N2 Ni1 N4 90.04(18) . . ?
N4 Ni1 O1 91.52(17) . . ?
N5 Ni1 O1 88.85(17) . . ?
N5 Ni1 N1 92.31(18) . . ?
N5 Ni1 N2 177.18(19) . . ?
N5 Ni1 N4 90.54(18) . . ?
N6 Ni1 O1 176.91(17) . . ?
N6 Ni1 N1 90.91(18) . . ?
N6 Ni1 N2 91.18(18) . . ?
N6 Ni1 N4 91.53(19) . . ?
N6 Ni1 N5 91.56(19) . . ?
N3 O1 Ni1 115.3(3) . . ?
C11 O2 C12 108.9(4) . . ?
C1 N1 Ni1 122.7(4) . . ?
C1 N1 C5 117.3(5) . . ?
C5 N1 Ni1 120.0(4) . . ?
C6 N2 Ni1 122.8(4) . . ?
C6 N2 C10 117.6(5) . . ?
C10 N2 Ni1 119.4(3) . . ?
O1 N3 C11 123.0(4) . . ?
O1 N3 C13 123.7(4) . . ?
C13 N3 C11 112.3(4) . . ?
C16 N4 Ni1 173.5(5) . . ?
C18 N5 Ni1 177.1(5) . . ?
C20 N6 Ni1 173.4(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C11 114.1(4) . . ?
C4 C5 C11 122.8(5) . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C7 123.3(6) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.3(6) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.6(5) . . ?
N2 C10 C11 115.1(4) . . ?
C9 C10 C11 122.2(5) . . ?
O2 C11 N3 102.6(4) . . ?
O2 C11 C5 109.9(4) . . ?
O2 C11 C10 112.7(4) . . ?
N3 C11 C5 110.2(4) . . ?
N3 C11 C10 110.7(4) . . ?
C5 C11 C10 110.4(4) . . ?
O2 C12 H12A 110.7 . . ?
O2 C12 H12B 110.7 . . ?
O2 C12 C13 105.3(5) . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
N3 C13 C12 96.6(4) . . ?
N3 C13 C14 108.2(5) . . ?
N3 C13 C15 110.5(5) . . ?
C14 C13 C12 112.5(5) . . ?
C15 C13 C12 114.6(5) . . ?
C15 C13 C14 113.1(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 177.3(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 178.8(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 178.5(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 179.3(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Ni1 O1 N3 C11 -4.1(6) . . . . ?
Ni1 O1 N3 C13 -172.2(4) . . . . ?
Ni1 N1 C1 C2 176.3(4) . . . . ?
Ni1 N1 C5 C4 -176.9(4) . . . . ?
Ni1 N1 C5 C11 0.9(6) . . . . ?
Ni1 N2 C6 C7 -174.4(4) . . . . ?
Ni1 N2 C10 C9 174.5(4) . . . . ?
Ni1 N2 C10 C11 -2.3(6) . . . . ?
O1 N3 C11 O2 -176.2(4) . . . . ?
O1 N3 C11 C5 -59.2(6) . . . . ?
O1 N3 C11 C10 63.3(6) . . . . ?
O1 N3 C13 C12 -164.4(5) . . . . ?
O1 N3 C13 C14 79.3(6) . . . . ?
O1 N3 C13 C15 -45.0(7) . . . . ?
O2 C12 C13 N3 -36.0(5) . . . . ?
O2 C12 C13 C14 76.9(6) . . . . ?
O2 C12 C13 C15 -152.1(5) . . . . ?
N1 C1 C2 C3 0.4(9) . . . . ?
N1 C5 C11 O2 170.9(4) . . . . ?
N1 C5 C11 N3 58.5(6) . . . . ?
N1 C5 C11 C10 -64.2(6) . . . . ?
N2 C6 C7 C8 -0.1(9) . . . . ?
N2 C10 C11 O2 -171.1(4) . . . . ?
N2 C10 C11 N3 -56.8(6) . . . . ?
N2 C10 C11 C5 65.5(6) . . . . ?
C1 N1 C5 C4 0.9(8) . . . . ?
C1 N1 C5 C11 178.7(5) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 N1 0.5(9) . . . . ?
C3 C4 C5 C11 -177.1(5) . . . . ?
C4 C5 C11 O2 -11.3(7) . . . . ?
C4 C5 C11 N3 -123.7(5) . . . . ?
C4 C5 C11 C10 113.6(6) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C6 N2 C10 C9 -2.1(8) . . . . ?
C6 N2 C10 C11 -178.9(5) . . . . ?
C6 C7 C8 C9 -1.9(9) . . . . ?
C7 C8 C9 C10 1.8(9) . . . . ?
C8 C9 C10 N2 0.2(8) . . . . ?
C8 C9 C10 C11 176.8(5) . . . . ?
C9 C10 C11 O2 12.1(7) . . . . ?
C9 C10 C11 N3 126.3(5) . . . . ?
C9 C10 C11 C5 -111.3(6) . . . . ?
C10 N2 C6 C7 2.1(8) . . . . ?
C11 O2 C12 C13 36.1(6) . . . . ?
C11 N3 C13 C12 26.4(5) . . . . ?
C11 N3 C13 C14 -90.0(6) . . . . ?
C11 N3 C13 C15 145.7(5) . . . . ?
C12 O2 C11 N3 -18.0(5) . . . . ?
C12 O2 C11 C5 -135.3(4) . . . . ?
C12 O2 C11 C10 101.1(5) . . . . ?
C13 N3 C11 O2 -6.9(6) . . . . ?
C13 N3 C11 C5 110.2(5) . . . . ?
C13 N3 C11 C10 -127.3(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
0 1 5 0.1588 0.0000 1.0000 5.0000 -0.0019 0.0247 0.1631
-5 -1 0 0.0116 -5.0000 -1.0000 0.0000 0.0955 -0.2018 0.0230
5 1 0 0.0904 5.0000 1.0000 -0.0000 -0.0955 0.2018 -0.0230
0 -5 1 0.0049 0.0000 -5.0000 1.0000 0.1833 0.0497 -0.0172
0 5 -1 0.0855 -0.0000 5.0000 -1.0000 -0.1833 -0.0497 0.0172
0 5 3 0.1360 0.0000 5.0000 3.0000 -0.1566 -0.0230 0.1400
-1 -5 3 0.0239 -1.0000 -5.0000 3.0000 0.2087 0.0210 0.0508
1 2 -5 0.1446 1.0000 2.0000 -5.0000 -0.1161 -0.0085 -0.1409
-1 1 0 0.0327 -1.0000 1.0000 0.0000 -0.0233 -0.0507 0.0161
-1 1 -5 0.1118 -1.0000 1.0000 -5.0000 -0.0568 -0.0841 -0.1374

_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_eb16206vt_200
_database_code_depnum_ccdc_archive 'CCDC 1534669'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C30 H32 Co N6 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C38 H44 Cl6 Co N10 O4 Re'
_chemical_formula_weight         1162.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Cl6 Co N3 O2 Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.5101(6)
_cell_length_b                   11.2475(4)
_cell_length_c                   15.7037(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.536(5)
_cell_angle_gamma                90
_cell_volume                     2234.61(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    199.94(13)
_cell_measurement_theta_max      26.7660
_cell_measurement_theta_min      3.2260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -12 -13 0.1726
-8 -12 12 0.1046
0 11 -13 0.1343
1 -12 11 0.1030
-20 3 0 0.0377
4 -16 -3 0.1696
20 -3 0 0.0377
-5 11 13 0.2147
4 16 1 0.1608
19 -2 3 0.0415
19 7 0 0.0747
-4 16 1 0.1613
17 10 -9 0.1108

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.1180 -11.8150 -13.0449 -0.0430 -0.3902 0.9324
-8.1033 -11.8476 12.0006 0.2888 -0.9173 -0.2348
0.1091 10.8644 -12.9998 0.1079 0.9293 0.3501
0.9089 -11.8478 10.9943 -0.1288 -0.9431 -0.2301
-20.0088 2.9617 0.0160 0.9421 0.2790 0.0199
4.0324 -15.7729 -3.0363 -0.0953 -0.8489 0.5503
20.0088 -2.9617 -0.0160 -0.9421 -0.2790 -0.0199
-5.1177 10.8290 13.0431 0.0468 0.3341 -0.9061
3.9881 15.7743 1.0290 -0.2630 0.8527 -0.4914
18.9822 -1.9797 2.9910 -0.9327 -0.2891 -0.1891
19.0054 6.8987 0.0030 -0.9324 0.2883 -0.2789
-4.0151 15.7757 1.0332 0.1184 0.8969 -0.4518
17.0815 9.8697 -9.0043 -0.7448 0.6834 0.0952

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37200
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.220
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.94(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.8207
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 -60.00   50
  2  ω    -20.00  30.00   1.00    5.00    --   -9.43 -99.00 120.00   50
  3  ω    -16.00  81.00   1.00    5.00    --   10.92  57.00 150.00   97
  4  ω    -62.00  33.00   1.00    5.00    --   10.92 -38.00-120.00   95
  5  ω    -59.00  38.00   1.00    5.00    --   10.92 -57.00   0.00   97
  6  ω    -20.00  51.00   1.00    5.00    --   10.92 -99.00 -90.00   71
  7  ω    -59.00  24.00   1.00    5.00    --   10.92 -57.00 -30.00   83
  8  ω    -12.00  78.00   1.00    5.00    --   10.92  38.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476610000
_diffrn_orient_matrix_UB_12      -0.0038461000
_diffrn_orient_matrix_UB_13      -0.0119168000
_diffrn_orient_matrix_UB_21      -0.0055229000
_diffrn_orient_matrix_UB_22      0.0570093000
_diffrn_orient_matrix_UB_23      -0.0238869000
_diffrn_orient_matrix_UB_31      -0.0049821000
_diffrn_orient_matrix_UB_32      -0.0266807000
_diffrn_orient_matrix_UB_33      -0.0492693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4247
_reflns_number_total             5470
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.204
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N5, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C)
;
_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 -0.5000 0.5000 0.0000 0.02283(11) Uani 1 2 d S T P . .
Cl1 Cl -0.55581(15) 0.5115(2) 0.12658(13) 0.0411(5) Uani 1 1 d . . . . .
Cl2 Cl -0.5043(2) 0.29192(17) 0.0064(2) 0.0560(6) Uani 1 1 d . . . . .
Cl3 Cl -0.67810(13) 0.5002(2) -0.09813(12) 0.0404(4) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.5000 0.0201(2) Uani 1 2 d S T P . .
O1 O 0.0242(4) 0.4656(4) 0.3760(4) 0.0310(12) Uani 1 1 d . . . . .
O2 O 0.0963(4) 0.1666(5) 0.4019(4) 0.0349(13) Uani 1 1 d . . . . .
N1 N -0.0756(4) 0.3446(5) 0.4859(4) 0.0260(13) Uani 1 1 d . . . . .
N2 N -0.1327(5) 0.5935(5) 0.4356(4) 0.0264(13) Uani 1 1 d . . . . .
N3 N 0.0491(5) 0.3566(6) 0.3659(4) 0.0288(14) Uani 1 1 d . . . . .
C1 C -0.1641(6) 0.3319(7) 0.5059(5) 0.0302(17) Uani 1 1 d . . . . .
H1 H -0.1920 0.3979 0.5251 0.036 Uiso 1 1 calc R . . . .
C2 C -0.2146(6) 0.2232(7) 0.4986(6) 0.0357(18) Uani 1 1 d . . . . .
H2 H -0.2752 0.2163 0.5134 0.043 Uiso 1 1 calc R . . . .
C3 C -0.1743(7) 0.1258(7) 0.4692(6) 0.0386(19) Uani 1 1 d . . . . .
H3 H -0.2074 0.0522 0.4638 0.046 Uiso 1 1 calc R . . . .
C4 C -0.0833(6) 0.1382(7) 0.4476(5) 0.0308(16) Uani 1 1 d . . . . .
H4 H -0.0546 0.0735 0.4275 0.037 Uiso 1 1 calc R . . . .
C5 C -0.0371(5) 0.2479(7) 0.4564(5) 0.0253(15) Uani 1 1 d . . . . .
C6 C -0.2052(6) 0.5594(7) 0.3560(5) 0.0300(16) Uani 1 1 d . . . . .
H6 H -0.1925 0.4915 0.3275 0.036 Uiso 1 1 calc R . . . .
C7 C -0.2974(7) 0.6218(8) 0.3153(6) 0.0393(19) Uani 1 1 d . . . . .
H7 H -0.3450 0.5987 0.2589 0.047 Uiso 1 1 calc R . . . .
C8 C -0.3178(6) 0.7183(8) 0.3591(6) 0.0391(19) Uani 1 1 d . . . . .
H8 H -0.3812 0.7592 0.3338 0.047 Uiso 1 1 calc R . . . .
C9 C -0.2452(6) 0.7556(8) 0.4408(6) 0.0373(19) Uani 1 1 d . . . . .
H9 H -0.2584 0.8214 0.4711 0.045 Uiso 1 1 calc R . . . .
C10 C -0.1527(6) 0.6924(6) 0.4761(5) 0.0249(15) Uani 1 1 d . . . . .
C11 C 0.0650(6) 0.2684(6) 0.4379(5) 0.0268(15) Uani 1 1 d . . . . .
C12 C 0.0757(9) 0.1791(8) 0.3076(6) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.0051 0.1515 0.2725 0.064 Uiso 1 1 calc R . . . .
H12B H 0.1265 0.1345 0.2894 0.064 Uiso 1 1 calc R . . . .
C13 C 0.0865(7) 0.3152(8) 0.2937(6) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.2007(9) 0.3536(12) 0.3149(10) 0.082(4) Uani 1 1 d . . . . .
H14A H 0.2040 0.4387 0.3122 0.123 Uiso 1 1 calc GR . . . .
H14B H 0.2272 0.3193 0.2712 0.123 Uiso 1 1 calc GR . . . .
H14C H 0.2428 0.3271 0.3748 0.123 Uiso 1 1 calc GR . . . .
C15 C 0.0130(11) 0.3545(11) 0.2017(7) 0.076(4) Uani 1 1 d . . . . .
H15A H -0.0560 0.3216 0.1905 0.114 Uiso 1 1 calc GR . . . .
H15B H 0.0394 0.3274 0.1558 0.114 Uiso 1 1 calc GR . . . .
H15C H 0.0085 0.4397 0.2001 0.114 Uiso 1 1 calc GR . . . .
N4 N -0.2007(11) 0.1925(17) 0.2270(10) 0.146(7) Uani 1 1 d . U . A 1
C16 C -0.2759(11) 0.2219(13) 0.2363(9) 0.082(4) Uani 1 1 d . U . A 1
C17 C -0.3689(10) 0.2692(13) 0.2530(10) 0.095(4) Uani 1 1 d . U . A 1
H17A H -0.4042 0.3258 0.2066 0.143 Uiso 1 1 calc GR . . A 1
H17B H -0.3468 0.3074 0.3114 0.143 Uiso 1 1 calc GR . . A 1
H17C H -0.4163 0.2052 0.2520 0.143 Uiso 1 1 calc GR . . A 1
N5 N -0.3609(10) 0.4968(13) 0.4889(11) 0.113(4) Uani 1 1 d . U . B 1
C18 C -0.4385(13) 0.4803(17) 0.4352(14) 0.119(6) Uani 1 1 d . U . B 1
C19 C -0.5381(16) 0.457(3) 0.3628(15) 0.206(13) Uani 1 1 d . U . . .
H19A H -0.5412 0.5006 0.3096 0.309 Uiso 1 1 calc GR . . B .
H19B H -0.5954 0.4804 0.3818 0.309 Uiso 1 1 calc GR . . B .
H19C H -0.5437 0.3732 0.3492 0.309 Uiso 1 1 calc GR . . B .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3639(17) . ?
Re1 Cl1 2.3638(17) 3_465 ?
Re1 Cl2 2.3441(19) . ?
Re1 Cl2 2.3441(19) 3_465 ?
Re1 Cl3 2.3585(17) 3_465 ?
Re1 Cl3 2.3585(17) . ?
Co1 O1 2.121(5) 3_566 ?
Co1 O1 2.121(5) . ?
Co1 N1 1.997(6) . ?
Co1 N1 1.997(6) 3_566 ?
Co1 N2 2.018(6) 3_566 ?
Co1 N2 2.018(6) . ?
O1 N3 1.295(8) . ?
O2 C11 1.406(8) . ?
O2 C12 1.415(10) . ?
N1 C1 1.346(9) . ?
N1 C5 1.355(9) . ?
N2 C6 1.345(10) . ?
N2 C10 1.355(9) . ?
N3 C11 1.462(9) . ?
N3 C13 1.470(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(10) . ?
C5 C11 1.524(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(11) . ?
C10 C11 1.516(10) 3_566 ?
C11 C10 1.516(10) 3_566 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.560(13) . ?
C13 C14 1.522(14) . ?
C13 C15 1.505(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N4 C16 1.125(17) . ?
C16 C17 1.470(19) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N5 C18 1.11(2) . ?
C18 C19 1.45(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
Cl1 Re1 Cl1 180.00(9) 3_465 . ?
Cl2 Re1 Cl1 89.91(9) 3_465 3_465 ?
Cl2 Re1 Cl1 90.09(9) 3_465 . ?
Cl2 Re1 Cl1 89.91(9) . . ?
Cl2 Re1 Cl1 90.09(9) . 3_465 ?
Cl2 Re1 Cl2 180.0 3_465 . ?
Cl2 Re1 Cl3 90.36(10) 3_465 . ?
Cl2 Re1 Cl3 90.36(10) . 3_465 ?
Cl2 Re1 Cl3 89.64(10) 3_465 3_465 ?
Cl2 Re1 Cl3 89.64(10) . . ?
Cl3 Re1 Cl1 89.78(6) . . ?
Cl3 Re1 Cl1 89.78(6) 3_465 3_465 ?
Cl3 Re1 Cl1 90.22(6) . 3_465 ?
Cl3 Re1 Cl1 90.22(6) 3_465 . ?
Cl3 Re1 Cl3 180.0 . 3_465 ?
O1 Co1 O1 180.0 3_566 . ?
N1 Co1 O1 88.6(2) 3_566 3_566 ?
N1 Co1 O1 88.6(2) . . ?
N1 Co1 O1 91.4(2) . 3_566 ?
N1 Co1 O1 91.4(2) 3_566 . ?
N1 Co1 N1 180.0 . 3_566 ?
N1 Co1 N2 85.9(2) 3_566 . ?
N1 Co1 N2 94.1(2) . . ?
N1 Co1 N2 85.9(2) . 3_566 ?
N1 Co1 N2 94.1(2) 3_566 3_566 ?
N2 Co1 O1 88.2(2) 3_566 . ?
N2 Co1 O1 91.8(2) 3_566 3_566 ?
N2 Co1 O1 88.2(2) . 3_566 ?
N2 Co1 O1 91.8(2) . . ?
N2 Co1 N2 180.0(3) . 3_566 ?
N3 O1 Co1 114.5(4) . . ?
C11 O2 C12 111.3(6) . . ?
C1 N1 Co1 121.9(5) . . ?
C1 N1 C5 118.2(6) . . ?
C5 N1 Co1 119.9(5) . . ?
C6 N2 Co1 123.1(5) . . ?
C6 N2 C10 118.1(6) . . ?
C10 N2 Co1 118.7(5) . . ?
O1 N3 C11 121.5(6) . . ?
O1 N3 C13 124.6(6) . . ?
C11 N3 C13 112.6(6) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(7) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.9(7) . . ?
N1 C5 C11 115.2(6) . . ?
C4 C5 C11 121.9(6) . . ?
N2 C6 H6 119.0 . . ?
N2 C6 C7 122.1(7) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.8(8) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(8) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(8) . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 122.6(7) . . ?
N2 C10 C11 115.8(7) . 3_566 ?
C9 C10 C11 121.6(7) . 3_566 ?
O2 C11 N3 103.0(5) . . ?
O2 C11 C5 111.9(6) . . ?
O2 C11 C10 110.1(6) . 3_566 ?
N3 C11 C5 110.6(6) . . ?
N3 C11 C10 110.4(6) . 3_566 ?
C10 C11 C5 110.5(6) 3_566 . ?
O2 C12 H12A 110.9 . . ?
O2 C12 H12B 110.9 . . ?
O2 C12 C13 104.5(7) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
N3 C13 C12 97.4(6) . . ?
N3 C13 C14 109.7(8) . . ?
N3 C13 C15 111.0(8) . . ?
C14 C13 C12 112.7(9) . . ?
C15 C13 C12 111.1(8) . . ?
C15 C13 C14 113.8(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 175(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 178(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Co1 O1 N3 C11 -3.7(8) . . . . ?
Co1 O1 N3 C13 -169.5(6) . . . . ?
Co1 N1 C1 C2 -178.1(6) . . . . ?
Co1 N1 C5 C4 178.2(6) . . . . ?
Co1 N1 C5 C11 1.0(8) . . . . ?
Co1 N2 C6 C7 177.0(6) . . . . ?
Co1 N2 C10 C9 -174.4(6) . . . . ?
Co1 N2 C10 C11 7.2(8) . . . 3_566 ?
O1 N3 C11 O2 -176.6(6) . . . . ?
O1 N3 C11 C5 63.6(8) . . . . ?
O1 N3 C11 C10 -59.0(8) . . . 3_566 ?
O1 N3 C13 C12 -167.7(7) . . . . ?
O1 N3 C13 C14 74.9(11) . . . . ?
O1 N3 C13 C15 -51.7(11) . . . . ?
O2 C12 C13 N3 -32.1(9) . . . . ?
O2 C12 C13 C14 82.9(10) . . . . ?
O2 C12 C13 C15 -148.0(8) . . . . ?
N1 C1 C2 C3 -0.7(13) . . . . ?
N1 C5 C11 O2 -176.1(6) . . . . ?
N1 C5 C11 N3 -61.8(8) . . . . ?
N1 C5 C11 C10 60.8(8) . . . 3_566 ?
N2 C6 C7 C8 -2.9(12) . . . . ?
C1 N1 C5 C4 -1.0(11) . . . . ?
C1 N1 C5 C11 -178.3(6) . . . . ?
C1 C2 C3 C4 0.1(13) . . . . ?
C2 C3 C4 C5 0.0(12) . . . . ?
C3 C4 C5 N1 0.5(11) . . . . ?
C3 C4 C5 C11 177.5(7) . . . . ?
C4 C5 C11 O2 6.6(10) . . . . ?
C4 C5 C11 N3 120.9(7) . . . . ?
C4 C5 C11 C10 -116.5(8) . . . 3_566 ?
C5 N1 C1 C2 1.2(11) . . . . ?
C6 N2 C10 C9 2.5(10) . . . . ?
C6 N2 C10 C11 -175.8(6) . . . 3_566 ?
C6 C7 C8 C9 2.8(13) . . . . ?
C7 C8 C9 C10 -0.2(13) . . . . ?
C8 C9 C10 N2 -2.6(11) . . . . ?
C8 C9 C10 C11 175.7(7) . . . 3_566 ?
C10 N2 C6 C7 0.2(11) . . . . ?
C11 O2 C12 C13 30.5(10) . . . . ?
C11 N3 C13 C12 25.4(9) . . . . ?
C11 N3 C13 C14 -92.0(9) . . . . ?
C11 N3 C13 C15 141.4(8) . . . . ?
C12 O2 C11 N3 -14.1(8) . . . . ?
C12 O2 C11 C5 104.8(8) . . . . ?
C12 O2 C11 C10 -131.9(7) . . . 3_566 ?
C13 N3 C11 O2 -9.2(8) . . . . ?
C13 N3 C11 C5 -129.0(7) . . . . ?
C13 N3 C11 C10 108.4(7) . . . 3_566 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_eb16062_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534665'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C30 H32 Fe N6 O4'
_chemical_formula_sum            'C30 H32 Cl6 Fe N6 O4 Re'
_chemical_formula_weight         995.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Cl6 Fe N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP335C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.9831(3)
_cell_length_b                   10.5052(5)
_cell_length_c                   10.7890(4)
_cell_angle_alpha                106.255(4)
_cell_angle_beta                 103.909(3)
_cell_angle_gamma                92.852(3)
_cell_volume                     836.49(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      27.9490
_cell_measurement_theta_min      3.3430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.1579
_exptl_crystal_size_mid          0.0949
_exptl_crystal_size_min          0.0337
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13462
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.783
_diffrn_reflns_theta_min         3.132
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.2352  -99.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196  -99.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196  -99.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196   38.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -78.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196    0.0000  150.0000 173

#__ type_ start__ end____ width___ exp.time_
  6 omega  -65.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        8.7196  -77.0000   60.0000 105
;
_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      -0.0310039000
_diffrn_orient_matrix_UB_12      -0.0613222000
_diffrn_orient_matrix_UB_13      0.0071157000
_diffrn_orient_matrix_UB_21      0.0867834000
_diffrn_orient_matrix_UB_22      -0.0141311000
_diffrn_orient_matrix_UB_23      0.0190459000
_diffrn_orient_matrix_UB_31      0.0044929000
_diffrn_orient_matrix_UB_32      0.0326425000
_diffrn_orient_matrix_UB_33      0.0680517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3586
_reflns_number_total             3822
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+0.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C16)=Sof(H16a)=Sof(H16b)=1-FVAR(1)
 Sof(C12)=Sof(H12a)=Sof(H12b)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C16(H16a,H16b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_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 1.5000 0.0000 0.0000 0.01439(7) Uani 1 2 d S T P . .
Cl1 Cl 1.53479(12) 0.23076(9) 0.11441(9) 0.0224(2) Uani 1 1 d . . . . .
Cl2 Cl 1.36988(12) -0.04490(10) 0.16195(9) 0.0232(2) Uani 1 1 d . . . . .
Cl3 Cl 1.77483(11) -0.01844(10) 0.13055(9) 0.0221(2) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 0.5000 0.5000 0.01420(16) Uani 1 2 d S T P . .
O1 O 1.2309(3) 0.4685(2) 0.5549(2) 0.0164(5) Uani 1 1 d . . . . .
O2 O 0.7528(3) 0.6201(3) 0.1540(2) 0.0226(6) Uani 1 1 d . . . . .
N1 N 1.0041(4) 0.4056(3) 0.3139(3) 0.0159(6) Uani 1 1 d . . . . .
N2 N 1.0751(4) 0.6669(3) 0.4689(3) 0.0161(7) Uani 1 1 d . . . . .
N3 N 0.7154(4) 0.5525(3) 0.3274(3) 0.0195(7) Uani 1 1 d . . . . .
C1 C 1.0792(5) 0.2936(4) 0.2811(4) 0.0193(8) Uani 1 1 d . . . . .
H1 H 1.1322 0.2585 0.3488 0.023 Uiso 1 1 calc R . . . .
C2 C 1.0811(5) 0.2284(4) 0.1511(4) 0.0225(9) Uani 1 1 d . . . . .
H2 H 1.1359 0.1520 0.1318 0.027 Uiso 1 1 calc R . . . .
C3 C 1.0004(5) 0.2789(4) 0.0510(4) 0.0233(9) Uani 1 1 d . . . . .
H3 H 0.9990 0.2362 -0.0373 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9213(5) 0.3933(4) 0.0822(3) 0.0197(8) Uani 1 1 d . . . . .
H4 H 0.8657 0.4286 0.0155 0.024 Uiso 1 1 calc R . . . .
C5 C 0.9266(4) 0.4542(4) 0.2144(3) 0.0172(8) Uani 1 1 d . . . . .
C6 C 1.2023(5) 0.7600(4) 0.5575(3) 0.0197(8) Uani 1 1 d . . . . .
H6 H 1.2613 0.7441 0.6362 0.024 Uiso 1 1 calc R . . . .
C7 C 1.2477(5) 0.8781(4) 0.5348(4) 0.0238(9) Uani 1 1 d . . . . .
H7 H 1.3369 0.9406 0.5970 0.029 Uiso 1 1 calc R . . . .
C8 C 1.1593(5) 0.9031(4) 0.4184(4) 0.0231(9) Uani 1 1 d . . . . .
H8 H 1.1882 0.9823 0.4015 0.028 Uiso 1 1 calc R . . . .
C9 C 1.0281(5) 0.8090(4) 0.3284(4) 0.0201(8) Uani 1 1 d . . . . .
H9 H 0.9661 0.8242 0.2502 0.024 Uiso 1 1 calc R . . . .
C10 C 0.9895(5) 0.6918(4) 0.3552(3) 0.0171(8) Uani 1 1 d . . . . .
C11 C 0.8469(5) 0.5808(4) 0.2596(3) 0.0172(8) Uani 1 1 d . . . . .
C12 C 0.5722(15) 0.6178(18) 0.1544(14) 0.019(3) Uani 0.56(4) 1 d . . . A 1
H12A H 0.5055 0.5351 0.0928 0.023 Uiso 0.56(4) 1 calc R . . A 1
H12B H 0.5239 0.6920 0.1279 0.023 Uiso 0.56(4) 1 calc R . . A 1
C13 C 0.5667(5) 0.6291(4) 0.2994(4) 0.0219(9) Uani 1 1 d . . . . .
C14 C 0.5949(6) 0.7634(5) 0.4055(5) 0.0504(15) Uani 1 1 d . . . . .
H14A H 0.5917 0.7502 0.4895 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.5048 0.8155 0.3798 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.7060 0.8096 0.4145 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.3988(5) 0.5482(5) 0.2871(5) 0.0388(12) Uani 1 1 d . . . . .
H15A H 0.3869 0.4631 0.2208 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.3028 0.5951 0.2609 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.4000 0.5351 0.3718 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.607(3) 0.678(3) 0.187(2) 0.032(4) Uani 0.44(4) 1 d . . . A 2
H16A H 0.5074 0.6523 0.1091 0.038 Uiso 0.44(4) 1 calc R . . A 2
H16B H 0.6319 0.7749 0.2166 0.038 Uiso 0.44(4) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3602(9) 2_855 ?
Re1 Cl1 2.3602(9) . ?
Re1 Cl2 2.3748(9) . ?
Re1 Cl2 2.3748(9) 2_855 ?
Re1 Cl3 2.3547(9) . ?
Re1 Cl3 2.3547(9) 2_855 ?
Fe1 O1 1.872(2) . ?
Fe1 O1 1.872(2) 2_766 ?
Fe1 N1 1.984(3) . ?
Fe1 N1 1.984(3) 2_766 ?
Fe1 N2 1.967(3) . ?
Fe1 N2 1.967(3) 2_766 ?
O1 N3 1.323(4) 2_766 ?
O2 C11 1.385(4) . ?
O2 C12 1.443(12) . ?
O2 C16 1.417(16) . ?
N1 C1 1.345(4) . ?
N1 C5 1.347(5) . ?
N2 C6 1.346(5) . ?
N2 C10 1.355(5) . ?
N3 O1 1.323(4) 2_766 ?
N3 C11 1.478(5) . ?
N3 C13 1.485(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C11 1.510(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C10 C11 1.533(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.547(14) . ?
C13 C14 1.513(6) . ?
C13 C15 1.508(6) . ?
C13 C16 1.537(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl1 180.00(5) 2_855 . ?
Cl1 Re1 Cl2 90.26(3) . 2_855 ?
Cl1 Re1 Cl2 90.26(3) 2_855 . ?
Cl1 Re1 Cl2 89.74(3) 2_855 2_855 ?
Cl1 Re1 Cl2 89.74(3) . . ?
Cl2 Re1 Cl2 180.0 2_855 . ?
Cl3 Re1 Cl1 89.82(3) . 2_855 ?
Cl3 Re1 Cl1 89.82(3) 2_855 . ?
Cl3 Re1 Cl1 90.18(3) 2_855 2_855 ?
Cl3 Re1 Cl1 90.18(3) . . ?
Cl3 Re1 Cl2 89.73(3) 2_855 2_855 ?
Cl3 Re1 Cl2 89.73(3) . . ?
Cl3 Re1 Cl2 90.27(3) . 2_855 ?
Cl3 Re1 Cl2 90.27(3) 2_855 . ?
Cl3 Re1 Cl3 180.0 2_855 . ?
O1 Fe1 O1 180.0 . 2_766 ?
O1 Fe1 N1 92.36(11) 2_766 . ?
O1 Fe1 N1 87.64(11) . . ?
O1 Fe1 N1 87.64(11) 2_766 2_766 ?
O1 Fe1 N1 92.36(11) . 2_766 ?
O1 Fe1 N2 88.70(11) . 2_766 ?
O1 Fe1 N2 88.70(11) 2_766 . ?
O1 Fe1 N2 91.30(12) 2_766 2_766 ?
O1 Fe1 N2 91.30(12) . . ?
N1 Fe1 N1 180.0 2_766 . ?
N2 Fe1 N1 92.42(12) . 2_766 ?
N2 Fe1 N1 92.42(12) 2_766 . ?
N2 Fe1 N1 87.58(12) . . ?
N2 Fe1 N1 87.58(12) 2_766 2_766 ?
N2 Fe1 N2 180.00(16) . 2_766 ?
N3 O1 Fe1 118.31(19) 2_766 . ?
C11 O2 C12 110.3(5) . . ?
C11 O2 C16 109.9(7) . . ?
C1 N1 Fe1 123.2(3) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Fe1 119.0(2) . . ?
C6 N2 Fe1 123.3(3) . . ?
C6 N2 C10 118.4(3) . . ?
C10 N2 Fe1 118.3(2) . . ?
O1 N3 C11 118.5(3) 2_766 . ?
O1 N3 C13 121.0(3) 2_766 . ?
C11 N3 C13 110.1(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C11 114.5(3) . . ?
C4 C5 C11 122.9(3) . . ?
N2 C6 H6 119.1 . . ?
N2 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.1(3) . . ?
N2 C10 C11 115.1(3) . . ?
C9 C10 C11 122.8(3) . . ?
O2 C11 N3 103.9(3) . . ?
O2 C11 C5 113.0(3) . . ?
O2 C11 C10 111.5(3) . . ?
N3 C11 C5 108.1(3) . . ?
N3 C11 C10 110.8(3) . . ?
C5 C11 C10 109.5(3) . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
O2 C12 C13 106.4(7) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
N3 C13 C12 95.3(5) . . ?
N3 C13 C14 110.9(3) . . ?
N3 C13 C15 110.2(3) . . ?
N3 C13 C16 100.4(6) . . ?
C14 C13 C12 121.5(8) . . ?
C14 C13 C16 98.0(12) . . ?
C15 C13 C12 105.8(6) . . ?
C15 C13 C14 111.8(3) . . ?
C15 C13 C16 124.4(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C13 108.2(11) . . ?
O2 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
C13 C16 H16A 110.0 . . ?
C13 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 179.9(3) . . . . ?
Fe1 N1 C5 C4 -179.0(3) . . . . ?
Fe1 N1 C5 C11 1.2(4) . . . . ?
Fe1 N2 C6 C7 -177.6(3) . . . . ?
Fe1 N2 C10 C9 176.9(3) . . . . ?
Fe1 N2 C10 C11 -2.9(4) . . . . ?
O1 N3 C11 O2 -170.0(3) 2_766 . . . ?
O1 N3 C11 C5 69.8(4) 2_766 . . . ?
O1 N3 C11 C10 -50.2(4) 2_766 . . . ?
O1 N3 C13 C12 179.8(7) 2_766 . . . ?
O1 N3 C13 C14 53.2(5) 2_766 . . . ?
O1 N3 C13 C15 -71.2(4) 2_766 . . . ?
O1 N3 C13 C16 156.0(13) 2_766 . . . ?
O2 C12 C13 N3 -34.0(10) . . . . ?
O2 C12 C13 C14 84.5(10) . . . . ?
O2 C12 C13 C15 -146.7(8) . . . . ?
N1 Fe1 O1 N3 -146.3(2) . . . 2_766 ?
N1 Fe1 O1 N3 33.7(2) 2_766 . . 2_766 ?
N1 C1 C2 C3 -1.1(6) . . . . ?
N1 C5 C11 O2 -173.6(3) . . . . ?
N1 C5 C11 N3 -59.2(4) . . . . ?
N1 C5 C11 C10 61.6(4) . . . . ?
N2 Fe1 O1 N3 -53.8(2) 2_766 . . 2_766 ?
N2 Fe1 O1 N3 126.2(2) . . . 2_766 ?
N2 C6 C7 C8 0.7(6) . . . . ?
N2 C10 C11 O2 173.1(3) . . . . ?
N2 C10 C11 N3 58.0(4) . . . . ?
N2 C10 C11 C5 -61.2(4) . . . . ?
N3 C13 C16 O2 5(2) . . . . ?
C1 N1 C5 C4 0.4(5) . . . . ?
C1 N1 C5 C11 -179.4(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 N1 -0.8(6) . . . . ?
C3 C4 C5 C11 179.0(3) . . . . ?
C4 C5 C11 O2 6.6(5) . . . . ?
C4 C5 C11 N3 121.0(4) . . . . ?
C4 C5 C11 C10 -118.2(4) . . . . ?
C5 N1 C1 C2 0.6(5) . . . . ?
C6 N2 C10 C9 -0.3(5) . . . . ?
C6 N2 C10 C11 179.9(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 N2 1.0(5) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
C9 C10 C11 O2 -6.7(5) . . . . ?
C9 C10 C11 N3 -121.8(4) . . . . ?
C9 C10 C11 C5 119.1(4) . . . . ?
C10 N2 C6 C7 -0.5(5) . . . . ?
C11 O2 C12 C13 22.7(12) . . . . ?
C11 O2 C16 C13 -21(2) . . . . ?
C11 N3 C13 C12 35.5(7) . . . . ?
C11 N3 C13 C14 -91.2(4) . . . . ?
C11 N3 C13 C15 144.5(3) . . . . ?
C11 N3 C13 C16 11.7(13) . . . . ?
C12 O2 C11 N3 0.3(9) . . . . ?
C12 O2 C11 C5 117.2(8) . . . . ?
C12 O2 C11 C10 -119.0(8) . . . . ?
C13 N3 C11 O2 -24.7(4) . . . . ?
C13 N3 C11 C5 -144.9(3) . . . . ?
C13 N3 C11 C10 95.1(3) . . . . ?
C14 C13 C16 O2 118.2(17) . . . . ?
C15 C13 C16 O2 -118.3(14) . . . . ?
C16 O2 C11 N3 28.0(15) . . . . ?
C16 O2 C11 C5 144.9(14) . . . . ?
C16 O2 C11 C10 -91.3(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 0 -9 0.0368 11.0000 -0.0000 -9.0000 -0.4051 0.7832 -0.5630
3 -3 -14 0.0393 3.0000 -3.0000 -14.0000 -0.0087 0.0361 -1.0372
-5 2 14 0.0521 -5.0000 2.0000 14.0000 0.1320 -0.1955 0.9955
-1 -11 13 0.0169 -1.0000 -11.0000 13.0000 0.7981 0.3163 0.5211
1 11 -13 0.0169 1.0000 11.0000 -13.0000 -0.7981 -0.3163 -0.5211
-1 3 13 0.0594 -1.0000 3.0000 13.0000 -0.0605 0.1184 0.9781
1 -3 -13 0.0413 1.0000 -3.0000 -13.0000 0.0605 -0.1184 -0.9781
-11 -2 8 0.0514 -11.0000 -2.0000 8.0000 0.5206 -0.7740 0.4297
-9 -4 -3 0.0543 -9.0000 -4.0000 -3.0000 0.5030 -0.7817 -0.3752
-6 10 -8 0.0203 -6.0000 10.0000 -8.0000 -0.4841 -0.8144 -0.2449
-6 9 9 0.0532 -6.0000 9.0000 9.0000 -0.3018 -0.4765 0.8793
10 -9 0 0.0374 10.0000 -9.0000 -0.0000 0.2419 0.9950 -0.2489

_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_eb17016_twin_comp1_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1534673'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Re, C21 H25 N6 Ni O2, 3(C2 H3 N)'
_chemical_formula_sum            'C27 H34 Br6 N9 Ni O2 Re'
_chemical_formula_weight         1241.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H30 Br6 N9 Ni1 O2 Re1'
_chemical_oxdiff_usercomment     '@ 120 K AHP347'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.3999(4)
_cell_length_b                   23.9868(8)
_cell_length_c                   14.3655(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.166(3)
_cell_angle_gamma                90
_cell_volume                     3927.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12973
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.6990
_cell_measurement_theta_min      5.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 28 -11 0.0612
11 -16 11 0.0715
0 -28 11 0.0659
12 -11 -13 0.1159
1 20 16 0.0524
14 17 0 0.1088
-16 -7 -1 0.1405
0 -20 -17 0.0648
-13 -19 1 0.1059

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0022 27.9796 -11.0021 0.9650 0.1836 0.1148
10.9876 -15.9935 11.0089 -0.7632 -0.1587 0.6282
-0.0022 -27.9796 11.0021 -0.9650 -0.1836 -0.1148
11.9901 -10.9912 -12.9752 0.1810 -0.8784 0.4996
0.9973 19.9782 15.9829 -0.1550 0.9060 0.3663
13.9871 16.9808 0.0080 0.2924 0.0656 0.9591
-15.9848 -6.9882 -1.0128 -0.0426 0.1357 -1.0085
0.0019 -19.9783 -16.9812 0.1861 -0.9584 -0.3167
-12.9882 -18.9797 0.9930 -0.3731 -0.0907 -0.9062

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.814
_diffrn_reflns_Laue_measured_fraction_max 0.758
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61149
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.165
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  27.00   1.00   10.00    --  -13.24 -99.00 -90.00   47
  2  ω    -20.00  55.00   1.00   10.00    --   14.65 -99.00   0.00   75
  3  ω     35.00 101.00   1.00   10.00    --   14.65 178.00 -30.00   66
  4  ω    -56.00  41.00   1.00   10.00    --   14.65 -57.00-150.00   97
  5  ω     -8.00  87.00   1.00   10.00    --   14.65  38.00 120.00   95
  6  ω    -59.00  46.00   1.00   10.00    --   14.65 -77.00 -60.00  105
  7  ω    -16.00  55.00   1.00   10.00    --   14.65 -99.00  60.00   71
  8  ω      5.00  47.00   1.00   10.00    --   14.65 -99.00-180.00   42
  9  ω     53.00  79.00   1.00   10.00    --   14.65  38.00   0.00   26
 10  ω    -52.00  37.00   1.00   10.00    --   14.65 -38.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041238000
_diffrn_orient_matrix_UB_12      0.0206349000
_diffrn_orient_matrix_UB_13      -0.0352364000
_diffrn_orient_matrix_UB_21      -0.0191974000
_diffrn_orient_matrix_UB_22      0.0196608000
_diffrn_orient_matrix_UB_23      0.0333049000
_diffrn_orient_matrix_UB_31      0.0590723000
_diffrn_orient_matrix_UB_32      0.0078172000
_diffrn_orient_matrix_UB_33      0.0094602000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6105
_reflns_number_total             9632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.693
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      0.922
_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)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0783
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C)
;
_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 0.26333(2) 0.34852(2) 0.05743(2) 0.01172(6) Uani 1 1 d . . . . .
Br1 Br 0.04373(4) 0.34159(3) 0.05660(4) 0.02734(16) Uani 1 1 d . . . . .
Br2 Br 0.24681(4) 0.43566(2) -0.03900(4) 0.01856(13) Uani 1 1 d . . . . .
Br3 Br 0.48244(4) 0.35720(3) 0.05535(4) 0.01958(13) Uani 1 1 d . . . . .
Br4 Br 0.27998(5) 0.26181(3) 0.15520(4) 0.02709(14) Uani 1 1 d . . . . .
Br5 Br 0.26814(4) 0.29148(2) -0.08815(4) 0.01692(12) Uani 1 1 d . . . . .
Br6 Br 0.25992(4) 0.40690(2) 0.20327(4) 0.01751(13) Uani 1 1 d . . . . .
Ni1 Ni 0.77185(5) 0.42355(3) 0.28519(5) 0.01207(15) Uani 1 1 d . . . . .
O1 O 0.7753(3) 0.48232(16) 0.3926(3) 0.0158(8) Uani 1 1 d . . . . .
O2 O 0.7804(3) 0.39908(18) 0.5914(3) 0.0194(9) Uani 1 1 d . . . . .
N1 N 0.6467(3) 0.38109(19) 0.3615(3) 0.0103(9) Uani 1 1 d . . . . .
N2 N 0.8991(3) 0.3815(2) 0.3631(3) 0.0153(10) Uani 1 1 d . . . . .
N3 N 0.7736(3) 0.4620(2) 0.4745(3) 0.0133(10) Uani 1 1 d . . . . .
N4 N 0.6412(3) 0.4669(2) 0.2167(3) 0.0174(11) Uani 1 1 d . . . . .
N5 N 0.8993(3) 0.4691(2) 0.2169(3) 0.0153(10) Uani 1 1 d . . . . .
N6 N 0.7690(3) 0.3631(2) 0.1846(3) 0.0180(11) Uani 1 1 d . . . . .
C1 C 0.5505(4) 0.3591(2) 0.3199(4) 0.0169(12) Uani 1 1 d . . . . .
H1 H 0.5376 0.3641 0.2563 0.020 Uiso 1 1 calc R . . . .
C2 C 0.4700(4) 0.3289(3) 0.3719(4) 0.0193(13) Uani 1 1 d . . . . .
H2 H 0.4038 0.3137 0.3427 0.023 Uiso 1 1 calc R . . . .
C3 C 0.4883(4) 0.3216(3) 0.4659(4) 0.0192(13) Uani 1 1 d . . . . .
H3 H 0.4347 0.3015 0.5003 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5862(4) 0.3443(2) 0.5090(4) 0.0187(12) Uani 1 1 d . . . . .
H4 H 0.6005 0.3402 0.5726 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6637(4) 0.3741(2) 0.4520(4) 0.0143(12) Uani 1 1 d . . . . .
C6 C 0.9947(4) 0.3596(2) 0.3237(4) 0.0168(13) Uani 1 1 d . . . . .
H6 H 1.0054 0.3648 0.2603 0.020 Uiso 1 1 calc R . . . .
C7 C 1.0776(4) 0.3297(3) 0.3744(5) 0.0222(14) Uani 1 1 d . . . . .
H7 H 1.1432 0.3152 0.3455 0.027 Uiso 1 1 calc R . . . .
C8 C 1.0618(4) 0.3216(3) 0.4672(5) 0.0262(15) Uani 1 1 d . . . . .
H8 H 1.1153 0.3004 0.5018 0.031 Uiso 1 1 calc R . . . .
C9 C 0.9651(4) 0.3452(3) 0.5101(4) 0.0186(12) Uani 1 1 d . . . . .
H9 H 0.9543 0.3416 0.5738 0.022 Uiso 1 1 calc R . . . .
C10 C 0.8860(4) 0.3742(2) 0.4544(4) 0.0136(11) Uani 1 1 d . . . . .
C11 C 0.7761(4) 0.4008(2) 0.4949(4) 0.0152(12) Uani 1 1 d . . . . .
C12 C 0.7244(4) 0.4496(3) 0.6257(4) 0.0209(13) Uani 1 1 d . . . . .
H12A H 0.7501 0.4576 0.6891 0.025 Uiso 1 1 calc R . . . .
H12B H 0.6396 0.4458 0.6240 0.025 Uiso 1 1 calc R . . . .
C13 C 0.7633(4) 0.4949(2) 0.5600(4) 0.0155(12) Uani 1 1 d . . . . .
C14 C 0.6730(4) 0.5414(3) 0.5456(5) 0.0270(15) Uani 1 1 d . . . . .
H14A H 0.7007 0.5672 0.4999 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.6619 0.5606 0.6034 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.5998 0.5256 0.5244 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.8844(4) 0.5177(3) 0.5874(5) 0.0275(15) Uani 1 1 d . . . . .
H15A H 0.9378 0.4872 0.5975 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.8789 0.5392 0.6435 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.9126 0.5410 0.5383 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.5655(4) 0.4883(3) 0.1775(4) 0.0165(12) Uani 1 1 d . . . . .
C17 C 0.4698(4) 0.5167(3) 0.1290(4) 0.0238(14) Uani 1 1 d . . . . .
H17A H 0.5011 0.5426 0.0850 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.4234 0.5365 0.1732 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.4216 0.4899 0.0967 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.9666(4) 0.4922(3) 0.1753(4) 0.0161(12) Uani 1 1 d . . . . .
C19 C 1.0530(4) 0.5229(3) 0.1206(5) 0.0271(15) Uani 1 1 d . . . . .
H19A H 1.0129 0.5482 0.0791 0.041 Uiso 1 1 calc GR . . . .
H19B H 1.0983 0.4971 0.0852 0.041 Uiso 1 1 calc GR . . . .
H19C H 1.1041 0.5436 0.1619 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.7632(4) 0.3272(3) 0.1344(5) 0.0244(15) Uani 1 1 d . . . . .
C21 C 0.7546(5) 0.2803(4) 0.0714(7) 0.061(3) Uani 1 1 d . . . . .
H21A H 0.7779 0.2916 0.0104 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.6750 0.2672 0.0685 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.8051 0.2509 0.0933 0.091 Uiso 1 1 calc GR . . . .
N7 N 0.8024(5) 0.2608(3) 0.3520(5) 0.0491(18) Uani 1 1 d . . . . .
C22 C 0.8807(5) 0.2340(4) 0.3233(5) 0.0391(19) Uani 1 1 d . . . . .
C23 C 0.9743(5) 0.1990(4) 0.2879(6) 0.056(3) Uani 1 1 d . . . . .
H23A H 1.0091 0.2169 0.2355 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.9425 0.1636 0.2691 0.084 Uiso 1 1 calc GR . . . .
H23C H 1.0329 0.1934 0.3360 0.084 Uiso 1 1 calc GR . . . .
N8 N 0.5626(4) 0.5956(3) 0.3211(5) 0.0360(16) Uani 1 1 d . . . . .
C24 C 0.6601(5) 0.6012(3) 0.3084(5) 0.0221(15) Uani 1 1 d . . . . .
C25 C 0.7832(4) 0.6096(3) 0.2932(5) 0.0259(15) Uani 1 1 d . . . . .
H25A H 0.7978 0.6085 0.2277 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.8275 0.5808 0.3241 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.8065 0.6453 0.3177 0.039 Uiso 1 1 calc GR . . . .
N9 N 0.7313(5) 0.3796(3) 0.8158(5) 0.0466(18) Uani 1 1 d . . . . .
C26 C 0.6564(5) 0.3484(3) 0.8125(6) 0.0402(19) Uani 1 1 d . . . . .
C27 C 0.5635(5) 0.3057(3) 0.8081(5) 0.0389(19) Uani 1 1 d . . . . .
H27A H 0.5369 0.3011 0.7448 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.4990 0.3173 0.8455 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.5940 0.2710 0.8313 0.058 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 2.5087(5) . ?
Re1 Br2 2.5124(6) . ?
Re1 Br3 2.5072(5) . ?
Re1 Br4 2.5147(7) . ?
Re1 Br5 2.5008(6) . ?
Re1 Br6 2.5208(6) . ?
Ni1 O1 2.090(4) . ?
Ni1 N1 2.083(4) . ?
Ni1 N2 2.076(4) . ?
Ni1 N4 2.051(4) . ?
Ni1 N5 2.079(4) . ?
Ni1 N6 2.047(5) . ?
O1 N3 1.274(6) . ?
O2 C11 1.386(7) . ?
O2 C12 1.460(7) . ?
N1 C1 1.346(6) . ?
N1 C5 1.321(7) . ?
N2 C6 1.345(6) . ?
N2 C10 1.335(7) . ?
N3 C11 1.497(7) . ?
N3 C13 1.467(7) . ?
N4 C16 1.144(7) . ?
N5 C18 1.129(7) . ?
N6 C20 1.124(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(7) . ?
C5 C11 1.549(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(8) . ?
C10 C11 1.530(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.512(8) . ?
C13 C14 1.530(7) . ?
C13 C15 1.529(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.453(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.470(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.447(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N7 C22 1.180(9) . ?
C22 C23 1.458(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N8 C24 1.138(6) . ?
C24 C25 1.440(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N9 C26 1.135(9) . ?
C26 C27 1.474(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Re1 Br2 89.36(2) . . ?
Br1 Re1 Br4 90.68(2) . . ?
Br1 Re1 Br6 90.490(18) . . ?
Br2 Re1 Br4 179.51(2) . . ?
Br2 Re1 Br6 89.65(2) . . ?
Br3 Re1 Br1 178.65(2) . . ?
Br3 Re1 Br2 89.308(18) . . ?
Br3 Re1 Br4 90.653(19) . . ?
Br3 Re1 Br6 89.774(18) . . ?
Br4 Re1 Br6 89.86(2) . . ?
Br5 Re1 Br1 89.917(18) . . ?
Br5 Re1 Br2 89.81(2) . . ?
Br5 Re1 Br3 89.806(18) . . ?
Br5 Re1 Br4 90.68(2) . . ?
Br5 Re1 Br6 179.32(2) . . ?
N1 Ni1 O1 86.78(16) . . ?
N2 Ni1 O1 85.82(17) . . ?
N2 Ni1 N1 87.55(15) . . ?
N2 Ni1 N5 91.25(16) . . ?
N4 Ni1 O1 90.85(17) . . ?
N4 Ni1 N1 90.11(16) . . ?
N4 Ni1 N2 176.03(19) . . ?
N4 Ni1 N5 90.89(17) . . ?
N5 Ni1 O1 89.50(16) . . ?
N5 Ni1 N1 176.16(18) . . ?
N6 Ni1 O1 177.31(18) . . ?
N6 Ni1 N1 91.39(18) . . ?
N6 Ni1 N2 92.14(18) . . ?
N6 Ni1 N4 91.12(18) . . ?
N6 Ni1 N5 92.30(18) . . ?
N3 O1 Ni1 115.1(3) . . ?
C11 O2 C12 107.8(4) . . ?
C1 N1 Ni1 121.2(4) . . ?
C5 N1 Ni1 119.5(3) . . ?
C5 N1 C1 119.3(4) . . ?
C6 N2 Ni1 121.7(4) . . ?
C10 N2 Ni1 120.1(3) . . ?
C10 N2 C6 118.1(4) . . ?
O1 N3 C11 123.7(4) . . ?
O1 N3 C13 124.8(5) . . ?
C13 N3 C11 111.4(4) . . ?
C16 N4 Ni1 176.3(5) . . ?
C18 N5 Ni1 176.0(5) . . ?
C20 N6 Ni1 174.5(5) . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.2(6) . . ?
C2 C1 H1 119.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(5) . . ?
C5 C4 H4 121.6 . . ?
N1 C5 C4 123.7(5) . . ?
N1 C5 C11 116.2(4) . . ?
C4 C5 C11 120.1(5) . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C7 122.1(6) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.3(5) . . ?
N2 C10 C11 115.3(4) . . ?
C9 C10 C11 121.3(5) . . ?
O2 C11 N3 103.0(4) . . ?
O2 C11 C5 113.4(4) . . ?
O2 C11 C10 110.8(4) . . ?
N3 C11 C5 108.4(4) . . ?
N3 C11 C10 110.3(4) . . ?
C10 C11 C5 110.7(5) . . ?
O2 C12 H12A 110.9 . . ?
O2 C12 H12B 110.9 . . ?
O2 C12 C13 104.4(4) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
N3 C13 C12 99.6(4) . . ?
N3 C13 C14 110.1(4) . . ?
N3 C13 C15 108.7(4) . . ?
C12 C13 C14 113.8(4) . . ?
C12 C13 C15 111.8(5) . . ?
C15 C13 C14 112.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 178.6(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 179.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 178.7(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 177.6(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 C25 178.5(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 C27 177.2(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.074
_oxdiff_exptl_absorpt_empirical_full_min 0.549
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7479 18053 63475 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2521 0 63475 nmt -0.9994 -0.0001 0.0002 -0.0029 -0.9992 0.0014 0.0454
0.0018 0.9980

_twin_special_details            
;
Component 2 rotated by -179.9193° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.02 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_eb16114_reint_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534667'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C30 H32 Co N6 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C34 H38 Cl6 Co N8 O4 Re'
_chemical_formula_weight         1080.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Cl6 Co N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP333 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.09457(16)
_cell_length_b                   10.9775(2)
_cell_length_c                   11.5719(3)
_cell_angle_alpha                80.2539(19)
_cell_angle_beta                 78.1007(19)
_cell_angle_gamma                88.8645(16)
_cell_volume                     991.53(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22407
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      37.4980
_cell_measurement_theta_min      3.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.921
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.3024
_exptl_crystal_size_mid          0.1101
_exptl_crystal_size_min          0.0836
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.651
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -29.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.1117  133.0000  -87.3350 120

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -55.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.1117  178.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   19.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.1117 -114.0000   56.4228 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   71.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742  -99.0000 -180.0000 182

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   71.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742  -99.0000   90.0000 182

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   71.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742  -99.0000   60.0000 182

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00   53.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742  -38.0000 -120.0000 190

#__ type_ start__ end____ width___ exp.time_
  8 omega  -56.00  117.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742    0.0000  -90.0000 346

#__ type_ start__ end____ width___ exp.time_
  9 omega    4.00  101.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742   57.0000  -60.0000 194

#__ type_ start__ end____ width___ exp.time_
 10 omega    4.00  101.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742   57.0000 -180.0000 194

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   41.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6742   57.0000   30.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0484435000
_diffrn_orient_matrix_UB_12      -0.0524766000
_diffrn_orient_matrix_UB_13      0.0327737000
_diffrn_orient_matrix_UB_21      0.0698289000
_diffrn_orient_matrix_UB_22      -0.0384330000
_diffrn_orient_matrix_UB_23      -0.0152014000
_diffrn_orient_matrix_UB_31      0.0282576000
_diffrn_orient_matrix_UB_32      0.0082618000
_diffrn_orient_matrix_UB_33      0.0522862000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9918
_reflns_number_total             10126
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         10126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.032
_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)+(0.0173P)²+0.2302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(N5)=1-FVAR(1)
 Sof(N4)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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 0.0000 0.5000 1.0000 0.01148(2) Uani 1 2 d S T P . .
Cl1 Cl 0.29351(4) 0.46761(4) 0.95349(3) 0.02171(6) Uani 1 1 d . . . . .
Cl2 Cl -0.04035(4) 0.29238(3) 1.10015(3) 0.01923(6) Uani 1 1 d . . . . .
Cl3 Cl -0.02866(5) 0.43397(3) 0.82057(3) 0.02047(6) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.0000 0.5000 0.01044(4) Uani 1 2 d S T P . .
O1 O 0.71395(13) 0.07278(10) 0.49604(10) 0.02053(19) Uani 1 1 d . . . . .
O2 O 0.59859(13) 0.35930(10) 0.57472(11) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.43844(13) 0.15165(11) 0.40963(9) 0.01308(17) Uani 1 1 d . . . . .
N2 N 0.38817(13) 0.05996(10) 0.64587(9) 0.01286(17) Uani 1 1 d . . . . .
N3 N 0.70437(16) 0.16920(14) 0.55049(15) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.36381(17) 0.15409(16) 0.31525(12) 0.0200(3) Uani 1 1 d . . . . .
H1 H 0.3306 0.0801 0.2971 0.024 Uiso 1 1 calc R . . . .
C2 C 0.33559(19) 0.26451(18) 0.24483(13) 0.0272(3) Uani 1 1 d . . . . .
H2 H 0.2817 0.2650 0.1811 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3886(2) 0.37396(17) 0.27050(14) 0.0299(4) Uani 1 1 d . . . . .
H3 H 0.3743 0.4487 0.2224 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4637(2) 0.37160(14) 0.36898(14) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.4995 0.4444 0.3879 0.028 Uiso 1 1 calc R . . . .
C5 C 0.48387(16) 0.25843(12) 0.43795(11) 0.0145(2) Uani 1 1 d . . . . .
C6 C 0.27563(17) -0.00950(13) 0.73296(11) 0.0169(2) Uani 1 1 d . . . . .
H6 H 0.2543 -0.0907 0.7262 0.020 Uiso 1 1 calc R . . . .
C7 C 0.19078(19) 0.03747(15) 0.83261(12) 0.0211(3) Uani 1 1 d . . . . .
H7 H 0.1147 -0.0122 0.8924 0.025 Uiso 1 1 calc R . . . .
C8 C 0.22035(19) 0.15889(15) 0.84241(12) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.1635 0.1919 0.9082 0.026 Uiso 1 1 calc R . . . .
C9 C 0.33623(18) 0.23060(13) 0.75241(12) 0.0182(2) Uani 1 1 d . . . . .
H9 H 0.3582 0.3124 0.7566 0.022 Uiso 1 1 calc R . . . .
C10 C 0.41841(16) 0.17722(12) 0.65608(11) 0.0133(2) Uani 1 1 d . . . . .
C11 C 0.55079(16) 0.24480(12) 0.55354(12) 0.0149(2) Uani 1 1 d . . . . .
C12 C 0.76353(19) 0.34672(15) 0.60634(14) 0.0229(3) Uani 1 1 d . . . . .
H12A H 0.7523 0.3201 0.6919 0.027 Uiso 1 1 calc R . . . .
H12B H 0.8257 0.4247 0.5830 0.027 Uiso 1 1 calc R . . . .
C13 C 0.85311(17) 0.24909(15) 0.53723(12) 0.0191(2) Uani 1 1 d . . . . .
C14 C 0.9856(2) 0.17803(17) 0.59606(16) 0.0282(3) Uani 1 1 d . . . . .
H14A H 1.0755 0.2335 0.5968 0.042 Uiso 1 1 calc GR . . . .
H14B H 1.0300 0.1141 0.5517 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.9351 0.1417 0.6768 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.9221(3) 0.3012(2) 0.40627(16) 0.0394(5) Uani 1 1 d . . . . .
H15A H 0.8380 0.3514 0.3744 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.9506 0.2346 0.3621 0.059 Uiso 1 1 calc GR . . . .
H15C H 1.0212 0.3507 0.3995 0.059 Uiso 1 1 calc GR . . . .
N4 N 0.718(3) 0.0185(16) 0.8833(14) 0.039(2) Uani 0.45(7) 1 d . . . A 1
N5 N 0.6861(19) 0.043(2) 0.856(3) 0.044(3) Uani 0.55(7) 1 d . . . A 2
C16 C 0.6576(2) 0.11234(19) 0.91639(15) 0.0308(3) Uani 1 1 d . . . . .
C17 C 0.6042(2) 0.21548(18) 0.97722(17) 0.0325(4) Uani 1 1 d . . . . .
H17A H 0.6833 0.2830 0.9463 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.5994 0.1910 1.0615 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.4944 0.2410 0.9643 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3590(3) 2_567 ?
Re1 Cl1 2.3590(3) . ?
Re1 Cl2 2.3714(3) . ?
Re1 Cl2 2.3714(3) 2_567 ?
Re1 Cl3 2.3675(3) 2_567 ?
Re1 Cl3 2.3676(3) . ?
Co1 O1 1.9103(10) 2_656 ?
Co1 O1 1.9103(10) . ?
Co1 N1 1.9251(11) . ?
Co1 N1 1.9251(11) 2_656 ?
Co1 N2 1.9556(10) . ?
Co1 N2 1.9556(10) 2_656 ?
O1 N3 1.3137(16) . ?
O2 C11 1.3973(16) . ?
O2 C12 1.4535(18) . ?
N1 C1 1.3491(16) . ?
N1 C5 1.3467(17) . ?
N2 C6 1.3476(17) . ?
N2 C10 1.3442(16) . ?
N3 C11 1.4786(17) . ?
N3 C13 1.4705(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3845(19) . ?
C5 C11 1.5274(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.3885(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.3886(17) . ?
C10 C11 1.5217(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.528(2) . ?
C13 C14 1.520(2) . ?
C13 C15 1.519(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N4 C16 1.219(17) . ?
N5 C16 1.110(7) . ?
C16 C17 1.445(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
Cl1 Re1 Cl1 180.0 2_567 . ?
Cl1 Re1 Cl2 90.488(13) 2_567 . ?
Cl1 Re1 Cl2 89.512(13) . . ?
Cl1 Re1 Cl2 90.488(13) . 2_567 ?
Cl1 Re1 Cl2 89.513(13) 2_567 2_567 ?
Cl1 Re1 Cl3 90.089(13) 2_567 2_567 ?
Cl1 Re1 Cl3 89.911(13) . 2_567 ?
Cl1 Re1 Cl3 89.910(13) 2_567 . ?
Cl1 Re1 Cl3 90.089(13) . . ?
Cl2 Re1 Cl2 180.0 2_567 . ?
Cl3 Re1 Cl2 89.183(12) 2_567 2_567 ?
Cl3 Re1 Cl2 90.816(12) . 2_567 ?
Cl3 Re1 Cl2 90.817(12) 2_567 . ?
Cl3 Re1 Cl2 89.183(12) . . ?
Cl3 Re1 Cl3 180.0 2_567 . ?
O1 Co1 O1 180.0 2_656 . ?
O1 Co1 N1 89.36(5) 2_656 2_656 ?
O1 Co1 N1 89.36(5) . . ?
O1 Co1 N1 90.64(5) . 2_656 ?
O1 Co1 N1 90.64(5) 2_656 . ?
O1 Co1 N2 94.24(4) 2_656 2_656 ?
O1 Co1 N2 85.76(4) . 2_656 ?
O1 Co1 N2 94.24(4) . . ?
O1 Co1 N2 85.76(4) 2_656 . ?
N1 Co1 N1 180.0 . 2_656 ?
N1 Co1 N2 88.08(4) . . ?
N1 Co1 N2 91.92(4) . 2_656 ?
N1 Co1 N2 88.08(4) 2_656 2_656 ?
N1 Co1 N2 91.92(4) 2_656 . ?
N2 Co1 N2 180.0 . 2_656 ?
N3 O1 Co1 113.99(8) . . ?
C11 O2 C12 108.18(11) . . ?
C1 N1 Co1 122.55(10) . . ?
C5 N1 Co1 117.52(8) . . ?
C5 N1 C1 119.75(12) . . ?
C6 N2 Co1 122.47(9) . . ?
C10 N2 Co1 118.38(9) . . ?
C10 N2 C6 119.04(11) . . ?
O1 N3 C11 117.68(11) . . ?
O1 N3 C13 120.73(12) . . ?
C13 N3 C11 110.02(12) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.32(15) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.09(14) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.58(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.50(15) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.67(13) . . ?
N1 C5 C11 114.99(11) . . ?
C4 C5 C11 123.29(13) . . ?
N2 C6 H6 119.3 . . ?
N2 C6 C7 121.42(13) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.54(13) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.01(12) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.44(13) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.53(12) . . ?
N2 C10 C11 113.95(10) . . ?
C9 C10 C11 123.52(12) . . ?
O2 C11 N3 104.81(10) . . ?
O2 C11 C5 111.27(11) . . ?
O2 C11 C10 112.87(11) . . ?
N3 C11 C5 113.20(11) . . ?
N3 C11 C10 105.72(12) . . ?
C10 C11 C5 108.88(10) . . ?
O2 C12 H12A 110.7 . . ?
O2 C12 H12B 110.7 . . ?
O2 C12 C13 105.14(10) . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
N3 C13 C12 96.89(11) . . ?
N3 C13 C14 109.86(13) . . ?
N3 C13 C15 110.89(14) . . ?
C14 C13 C12 113.94(12) . . ?
C15 C13 C12 112.24(14) . . ?
C15 C13 C14 112.06(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 167.5(13) . . ?
N5 C16 C17 169(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Co1 O1 N3 C11 -29.26(19) . . . . ?
Co1 O1 N3 C13 -168.87(11) . . . . ?
Co1 N1 C1 C2 -173.72(10) . . . . ?
Co1 N1 C5 C4 172.00(10) . . . . ?
Co1 N1 C5 C11 -10.60(14) . . . . ?
Co1 N2 C6 C7 -176.34(10) . . . . ?
Co1 N2 C10 C9 175.51(10) . . . . ?
Co1 N2 C10 C11 -4.90(14) . . . . ?
O1 N3 C11 O2 -159.04(14) . . . . ?
O1 N3 C11 C5 -37.6(2) . . . . ?
O1 N3 C11 C10 81.49(17) . . . . ?
O1 N3 C13 C12 174.62(15) . . . . ?
O1 N3 C13 C14 -66.81(19) . . . . ?
O1 N3 C13 C15 57.6(2) . . . . ?
O2 C12 C13 N3 -37.56(15) . . . . ?
O2 C12 C13 C14 -152.91(13) . . . . ?
O2 C12 C13 C15 78.37(16) . . . . ?
N1 C1 C2 C3 1.5(2) . . . . ?
N1 C5 C11 O2 178.60(11) . . . . ?
N1 C5 C11 N3 60.88(15) . . . . ?
N1 C5 C11 C10 -56.38(14) . . . . ?
N2 C6 C7 C8 0.9(2) . . . . ?
N2 C10 C11 O2 -170.92(11) . . . . ?
N2 C10 C11 N3 -56.91(13) . . . . ?
N2 C10 C11 C5 65.01(13) . . . . ?
C1 N1 C5 C4 -3.27(19) . . . . ?
C1 N1 C5 C11 174.13(11) . . . . ?
C1 C2 C3 C4 -2.3(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 N1 2.4(2) . . . . ?
C3 C4 C5 C11 -174.78(13) . . . . ?
C4 C5 C11 O2 -4.05(17) . . . . ?
C4 C5 C11 N3 -121.78(14) . . . . ?
C4 C5 C11 C10 120.97(14) . . . . ?
C5 N1 C1 C2 1.30(19) . . . . ?
C6 N2 C10 C9 -0.94(18) . . . . ?
C6 N2 C10 C11 178.65(11) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C9 C10 N2 1.1(2) . . . . ?
C8 C9 C10 C11 -178.48(12) . . . . ?
C9 C10 C11 O2 8.67(18) . . . . ?
C9 C10 C11 N3 122.68(13) . . . . ?
C9 C10 C11 C5 -115.40(13) . . . . ?
C10 N2 C6 C7 -0.04(19) . . . . ?
C11 O2 C12 C13 31.55(15) . . . . ?
C11 N3 C13 C12 32.25(15) . . . . ?
C11 N3 C13 C14 150.82(13) . . . . ?
C11 N3 C13 C15 -84.76(16) . . . . ?
C12 O2 C11 N3 -10.50(15) . . . . ?
C12 O2 C11 C5 -133.19(12) . . . . ?
C12 O2 C11 C10 104.06(13) . . . . ?
C13 N3 C11 O2 -15.39(16) . . . . ?
C13 N3 C11 C5 106.04(13) . . . . ?
C13 N3 C11 C10 -134.86(12) . . . . ?

_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 -3 -4 0.0418 0.0033 -3.0006 -3.9968 0.0263 0.1763 -0.2337
0 3 4 0.0418 -0.0033 3.0006 3.9968 -0.0263 -0.1763 0.2337
3 4 1 0.0990 2.9985 4.0055 1.0005 -0.3227 0.0402 0.1701
-3 -4 -1 0.0990 -2.9985 -4.0055 -1.0005 0.3227 -0.0402 -0.1701
-2 1 -2 0.1276 -2.0007 0.9973 -1.9998 -0.0210 -0.1476 -0.1529
2 -1 2 0.1276 2.0007 -0.9973 1.9998 0.0210 0.1476 0.1529
0 -1 2 0.0492 -0.0002 -1.0003 1.9987 0.1180 0.0081 0.0962
0 1 -2 0.0492 0.0002 1.0003 -1.9987 -0.1180 -0.0081 -0.0962
3 -1 -4 0.1023 3.0034 -0.9955 -3.9954 -0.2242 0.3087 -0.1323
-3 1 4 0.1023 -3.0034 0.9955 3.9954 0.2242 -0.3087 0.1323
0 -2 1 0.0549 0.0008 -2.0005 0.9995 0.1377 0.0617 0.0358
0 2 -1 0.0549 -0.0008 2.0005 -0.9995 -0.1377 -0.0617 -0.0358
0 -4 -3 0.0496 0.0035 -4.0009 -2.9974 0.1115 0.1996 -0.1897
0 4 3 0.0496 -0.0035 4.0009 2.9974 -0.1115 -0.1996 0.1897

_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_eb16113_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534675'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Re, C30 H32 Cu N6 O4'
_chemical_formula_sum            'C30 H32 Br6 Cu N6 O4 Re'
_chemical_formula_weight         1269.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H16 Br6 Cu N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP346B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.07321(20)
_cell_length_b                   10.8110(4)
_cell_length_c                   11.0629(4)
_cell_angle_alpha                107.144(3)
_cell_angle_beta                 100.370(2)
_cell_angle_gamma                93.917(2)
_cell_volume                     899.99(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16223
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.9090
_cell_measurement_theta_min      3.3370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.655
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3183
_exptl_crystal_size_mid          0.1188
_exptl_crystal_size_min          0.0239
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.173
_diffrn_reflns_theta_min         3.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037   77.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037 -178.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  102.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  178.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega  -40.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037 -178.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega  -20.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 14 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037   38.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
 16 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037 -178.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 19 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 20 omega  -58.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -38.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 21 omega  -20.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 22 omega  -72.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.8037    0.0000 -180.0000 124
;
_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      0.0291030000
_diffrn_orient_matrix_UB_12      -0.0317180000
_diffrn_orient_matrix_UB_13      0.0460406000
_diffrn_orient_matrix_UB_21      0.0751353000
_diffrn_orient_matrix_UB_22      -0.0095711000
_diffrn_orient_matrix_UB_23      -0.0244694000
_diffrn_orient_matrix_UB_31      0.0402565000
_diffrn_orient_matrix_UB_32      0.0607986000
_diffrn_orient_matrix_UB_33      0.0446209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4607
_reflns_number_total             5554
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.100
_refine_diff_density_min         -3.417
_refine_diff_density_rms         0.276
_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     222
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+3.8789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_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 -0.5000 -0.5000 0.0000 0.01821(10) Uani 1 2 d S T P . .
Br1 Br -0.46200(8) -0.26054(6) 0.12214(6) 0.02617(15) Uani 1 1 d . . . . .
Br2 Br -0.22266(7) -0.52254(6) 0.13115(6) 0.02534(15) Uani 1 1 d . . . . .
Br3 Br -0.34740(8) -0.45492(7) -0.16548(6) 0.02886(16) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.0190(2) Uani 1 2 d S T P . .
O1 O -0.2769(6) 0.0373(5) 0.4355(5) 0.0316(10) Uani 1 1 d . . . . .
O2 O -0.2227(6) 0.1369(5) 0.1711(5) 0.0351(11) Uani 1 1 d . . . . .
N1 N -0.0690(6) -0.1710(5) 0.5273(5) 0.0216(10) Uani 1 1 d . . . . .
N2 N 0.0006(6) -0.0863(5) 0.3120(5) 0.0225(10) Uani 1 1 d . . . . .
N3 N -0.2919(7) 0.0730(6) 0.3353(5) 0.0283(11) Uani 1 1 d . . . . .
C1 C -0.1946(9) -0.2592(6) 0.4433(7) 0.0299(14) Uani 1 1 d . . . . .
H1 H -0.2489 -0.2416 0.3697 0.036 Uiso 1 1 calc R . . . .
C2 C -0.2456(9) -0.3753(7) 0.4629(7) 0.0338(15) Uani 1 1 d . . . . .
H2 H -0.3319 -0.4355 0.4031 0.041 Uiso 1 1 calc R . . . .
C3 C -0.1660(10) -0.3998(7) 0.5723(7) 0.0351(15) Uani 1 1 d . . . . .
H3 H -0.2000 -0.4766 0.5879 0.042 Uiso 1 1 calc R . . . .
C4 C -0.0367(9) -0.3117(7) 0.6588(7) 0.0323(14) Uani 1 1 d . . . . .
H4 H 0.0189 -0.3284 0.7325 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0092(8) -0.1970(6) 0.6337(6) 0.0265(13) Uani 1 1 d . . . . .
C6 C 0.0719(8) -0.1946(7) 0.2714(7) 0.0313(14) Uani 1 1 d . . . . .
H6 H 0.1231 -0.2312 0.3325 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0734(9) -0.2548(7) 0.1432(7) 0.0335(15) Uani 1 1 d . . . . .
H7 H 0.1257 -0.3297 0.1187 0.040 Uiso 1 1 calc R . . . .
C8 C -0.0026(9) -0.2030(7) 0.0539(7) 0.0317(14) Uani 1 1 d . . . . .
H8 H -0.0033 -0.2423 -0.0331 0.038 Uiso 1 1 calc R . . . .
C9 C -0.0798(8) -0.0913(7) 0.0918(7) 0.0304(14) Uani 1 1 d . . . . .
H9 H -0.1329 -0.0545 0.0314 0.036 Uiso 1 1 calc R . . . .
C10 C -0.0753(8) -0.0360(7) 0.2226(6) 0.0258(13) Uani 1 1 d . . . . .
C11 C -0.1486(8) 0.0922(7) 0.2722(7) 0.0266(13) Uani 1 1 d . . . . .
C12 C -0.3997(11) 0.1356(11) 0.1625(9) 0.050(2) Uani 1 1 d . . . . .
H12A H -0.4601 0.0564 0.0977 0.060 Uiso 1 1 calc R . . . .
H12B H -0.4373 0.2099 0.1381 0.060 Uiso 1 1 calc R . . . .
C13 C -0.4349(8) 0.1422(7) 0.2960(7) 0.0306(14) Uani 1 1 d . . . . .
C14 C -0.4074(11) 0.2811(8) 0.3891(10) 0.053(2) Uani 1 1 d . . . . .
H14A H -0.4112 0.2786 0.4746 0.079 Uiso 1 1 calc GR . . . .
H14B H -0.4949 0.3286 0.3616 0.079 Uiso 1 1 calc GR . . . .
H14C H -0.2986 0.3234 0.3897 0.079 Uiso 1 1 calc GR . . . .
C15 C -0.6016(9) 0.0650(8) 0.2895(9) 0.0405(18) Uani 1 1 d . . . . .
H15A H -0.6087 -0.0219 0.2315 0.061 Uiso 1 1 calc GR . . . .
H15B H -0.6940 0.1067 0.2588 0.061 Uiso 1 1 calc GR . . . .
H15C H -0.6077 0.0610 0.3742 0.061 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 2.5103(6) . ?
Re1 Br1 2.5103(6) 2_445 ?
Re1 Br2 2.5082(6) 2_445 ?
Re1 Br2 2.5082(6) . ?
Re1 Br3 2.5224(6) . ?
Re1 Br3 2.5224(6) 2_445 ?
Cu1 O1 2.321(5) . ?
Cu1 O1 2.321(5) 2_556 ?
Cu1 N1 2.017(5) 2_556 ?
Cu1 N1 2.017(5) . ?
Cu1 N2 2.014(5) . ?
Cu1 N2 2.014(5) 2_556 ?
O1 N3 1.266(7) . ?
O2 C11 1.400(8) . ?
O2 C12 1.414(9) . ?
N1 C1 1.344(8) . ?
N1 C5 1.347(8) . ?
N2 C6 1.334(8) . ?
N2 C10 1.340(9) . ?
N3 C11 1.487(8) . ?
N3 C13 1.487(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(10) . ?
C5 C11 1.530(9) 2_556 ?
C6 H6 0.9300 . ?
C6 C7 1.377(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.350(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(9) . ?
C10 C11 1.534(9) . ?
C11 C5 1.530(9) 2_556 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.536(11) . ?
C13 C14 1.524(11) . ?
C13 C15 1.513(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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 Br1 180.0 2_445 . ?
Br1 Re1 Br3 89.48(2) . 2_445 ?
Br1 Re1 Br3 90.52(2) 2_445 2_445 ?
Br1 Re1 Br3 89.48(2) 2_445 . ?
Br1 Re1 Br3 90.52(2) . . ?
Br2 Re1 Br1 89.92(2) 2_445 . ?
Br2 Re1 Br1 89.92(2) . 2_445 ?
Br2 Re1 Br1 90.08(2) 2_445 2_445 ?
Br2 Re1 Br1 90.08(2) . . ?
Br2 Re1 Br2 180.0 . 2_445 ?
Br2 Re1 Br3 90.05(2) . 2_445 ?
Br2 Re1 Br3 90.05(2) 2_445 . ?
Br2 Re1 Br3 89.95(2) . . ?
Br2 Re1 Br3 89.95(2) 2_445 2_445 ?
Br3 Re1 Br3 180.0 . 2_445 ?
O1 Cu1 O1 180.0(3) 2_556 . ?
N1 Cu1 O1 94.37(19) 2_556 2_556 ?
N1 Cu1 O1 94.37(19) . . ?
N1 Cu1 O1 85.63(19) . 2_556 ?
N1 Cu1 O1 85.63(19) 2_556 . ?
N1 Cu1 N1 180.0 . 2_556 ?
N2 Cu1 O1 87.93(19) 2_556 2_556 ?
N2 Cu1 O1 92.07(19) 2_556 . ?
N2 Cu1 O1 92.07(19) . 2_556 ?
N2 Cu1 O1 87.93(19) . . ?
N2 Cu1 N1 92.8(2) . . ?
N2 Cu1 N1 92.8(2) 2_556 2_556 ?
N2 Cu1 N1 87.2(2) 2_556 . ?
N2 Cu1 N1 87.2(2) . 2_556 ?
N2 Cu1 N2 180.0(3) . 2_556 ?
N3 O1 Cu1 110.6(4) . . ?
C11 O2 C12 111.1(5) . . ?
C1 N1 Cu1 121.7(5) . . ?
C1 N1 C5 118.7(6) . . ?
C5 N1 Cu1 119.6(4) . . ?
C6 N2 Cu1 122.5(5) . . ?
C6 N2 C10 117.7(6) . . ?
C10 N2 Cu1 119.8(4) . . ?
O1 N3 C11 123.8(5) . . ?
O1 N3 C13 122.2(5) . . ?
C11 N3 C13 111.0(5) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(7) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(7) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C11 116.7(6) . 2_556 ?
C4 C5 C11 121.4(6) . 2_556 ?
N2 C6 H6 118.4 . . ?
N2 C6 C7 123.2(7) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(7) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 122.5(6) . . ?
N2 C10 C11 116.7(5) . . ?
C9 C10 C11 120.7(6) . . ?
O2 C11 N3 103.5(5) . . ?
O2 C11 C5 109.6(5) . 2_556 ?
O2 C11 C10 112.0(5) . . ?
N3 C11 C5 110.6(5) . 2_556 ?
N3 C11 C10 111.0(5) . . ?
C5 C11 C10 110.1(5) 2_556 . ?
O2 C12 H12A 110.2 . . ?
O2 C12 H12B 110.2 . . ?
O2 C12 C13 107.6(6) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
N3 C13 C12 96.8(5) . . ?
N3 C13 C14 108.6(6) . . ?
N3 C13 C15 109.5(6) . . ?
C14 C13 C12 112.9(7) . . ?
C15 C13 C12 113.5(7) . . ?
C15 C13 C14 114.0(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cu1 O1 N3 C11 -2.0(7) . . . . ?
Cu1 O1 N3 C13 -160.5(5) . . . . ?
Cu1 N1 C1 C2 -178.4(5) . . . . ?
Cu1 N1 C5 C4 178.2(5) . . . . ?
Cu1 N1 C5 C11 -0.3(7) . . . 2_556 ?
Cu1 N2 C6 C7 180.0(5) . . . . ?
Cu1 N2 C10 C9 -179.7(5) . . . . ?
Cu1 N2 C10 C11 4.1(7) . . . . ?
O1 N3 C11 O2 -177.3(6) . . . . ?
O1 N3 C11 C5 -60.1(8) . . . 2_556 ?
O1 N3 C11 C10 62.4(8) . . . . ?
O1 N3 C13 C12 -170.6(7) . . . . ?
O1 N3 C13 C14 72.4(8) . . . . ?
O1 N3 C13 C15 -52.7(8) . . . . ?
O2 C12 C13 N3 -30.4(8) . . . . ?
O2 C12 C13 C14 83.1(8) . . . . ?
O2 C12 C13 C15 -145.2(7) . . . . ?
N1 C1 C2 C3 0.7(10) . . . . ?
N2 C6 C7 C8 -0.8(10) . . . . ?
N2 C10 C11 O2 179.2(5) . . . . ?
N2 C10 C11 N3 -65.7(7) . . . . ?
N2 C10 C11 C5 57.1(7) . . . 2_556 ?
C1 N1 C5 C4 -0.2(9) . . . . ?
C1 N1 C5 C11 -178.7(5) . . . 2_556 ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?
C3 C4 C5 C11 178.1(6) . . . 2_556 ?
C5 N1 C1 C2 0.0(9) . . . . ?
C6 N2 C10 C9 -0.8(9) . . . . ?
C6 N2 C10 C11 -177.1(5) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C8 C9 C10 N2 0.2(10) . . . . ?
C8 C9 C10 C11 176.3(6) . . . . ?
C9 C10 C11 O2 2.9(8) . . . . ?
C9 C10 C11 N3 118.0(6) . . . . ?
C9 C10 C11 C5 -119.2(6) . . . 2_556 ?
C10 N2 C6 C7 1.2(9) . . . . ?
C11 O2 C12 C13 23.6(9) . . . . ?
C11 N3 C13 C12 28.3(7) . . . . ?
C11 N3 C13 C14 -88.7(7) . . . . ?
C11 N3 C13 C15 146.3(6) . . . . ?
C12 O2 C11 N3 -4.8(8) . . . . ?
C12 O2 C11 C5 -122.7(7) . . . 2_556 ?
C12 O2 C11 C10 114.9(7) . . . . ?
C13 N3 C11 O2 -16.6(7) . . . . ?
C13 N3 C11 C5 100.6(6) . . . 2_556 ?
C13 N3 C11 C10 -136.9(6) . . . . ?

_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
-5 -4 0 0.1197 -5.0020 -3.9584 -0.0549 -0.0225 -0.3366 -0.4445
5 -1 -4 0.0460 4.9961 -0.9916 -3.9981 -0.0072 0.4827 -0.0376
-5 1 4 0.0728 -4.9961 0.9916 3.9981 0.0072 -0.4827 0.0376
-2 5 5 0.0960 -1.9929 4.9529 5.0474 0.0173 -0.3206 0.4461
5 3 -1 0.1090 5.0009 2.9700 -0.9562 0.0073 0.3707 0.3392
1 -5 4 0.0119 0.9902 -5.0193 3.9713 0.3709 0.0253 -0.0881
-1 5 -4 0.0119 -0.9902 5.0193 -3.9713 -0.3709 -0.0253 0.0881

_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_eb4301_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1534674'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C30 H32 Cu N6 O4'
_chemical_formula_sum            'C30 H32 Cl6 Cu N6 O4 Re'
_chemical_formula_weight         1003.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H16 Cl6 Cu N3 O2 Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP196'
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'
Cl Cl 0.3639 0.7018 '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      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                   8.0389(2)
_cell_length_b                   10.6038(3)
_cell_length_c                   10.8240(3)
_cell_angle_alpha                107.565(3)
_cell_angle_beta                 102.333(2)
_cell_angle_gamma                93.278(2)
_cell_volume                     851.99(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11493
_cell_measurement_temperature    119.93(17)
_cell_measurement_theta_max      76.0250
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1824
_exptl_crystal_size_mid          0.1109
_exptl_crystal_size_min          0.0264
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.269
_diffrn_reflns_theta_min         4.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.93(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  125.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega -113.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -70.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   57.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -121.0000  -74.3829 81

#__ type_ start__ end____ width___ exp.time_
 24 omega -117.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 25 omega -117.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
 26 omega -117.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 27 omega -113.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 28 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 29 omega   83.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   66.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 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      0.0389364000
_diffrn_orient_matrix_UB_12      0.1033416000
_diffrn_orient_matrix_UB_13      -0.0674611000
_diffrn_orient_matrix_UB_21      0.1600964000
_diffrn_orient_matrix_UB_22      0.0640332000
_diffrn_orient_matrix_UB_23      0.1150558000
_diffrn_orient_matrix_UB_31      0.1095514000
_diffrn_orient_matrix_UB_32      -0.0940520000
_diffrn_orient_matrix_UB_33      -0.0767558000
_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                3495
_reflns_number_total             3525
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C12)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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 0.0000 1.0000 0.5000 0.01401(5) Uani 1 2 d S T P . .
Cl1 Cl -0.03757(7) 0.76992(5) 0.38023(5) 0.02128(11) Uani 1 1 d . . . . .
Cl2 Cl -0.13113(7) 0.95819(6) 0.66291(5) 0.02317(11) Uani 1 1 d . . . . .
Cl3 Cl 0.27013(7) 0.98085(5) 0.62563(5) 0.02067(11) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 1.0000 0.01342(9) Uani 1 2 d S T P . .
O1 O 0.2173(2) 0.52692(17) 0.92885(17) 0.0209(3) Uani 1 1 d . . . . .
O2 O 0.2530(2) 0.62211(18) 0.65345(17) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.5595(2) 0.67309(18) 0.96883(19) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.4969(2) 0.40841(18) 0.80730(18) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.1950(2) 0.56343(19) 0.82563(19) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.6854(3) 0.7666(2) 1.0566(2) 0.0206(4) Uani 1 1 d . . . . .
H1 H 0.7438 0.7513 1.1358 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7319(3) 0.8841(2) 1.0349(2) 0.0246(5) Uani 1 1 d . . . . .
H2 H 0.8216 0.9485 1.0978 0.029 Uiso 1 1 calc R . . . .
C3 C 0.6455(3) 0.9064(2) 0.9196(3) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.6760 0.9861 0.9023 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5137(3) 0.8108(2) 0.8294(2) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.4513 0.8247 0.7506 0.025 Uiso 1 1 calc R . . . .
C5 C 0.4759(3) 0.6952(2) 0.8577(2) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.5751(3) 0.2996(2) 0.7707(2) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.6343 0.2667 0.8379 0.025 Uiso 1 1 calc R . . . .
C7 C 0.5728(3) 0.2336(2) 0.6390(3) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.6299 0.1570 0.6157 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4859(3) 0.2816(3) 0.5424(3) 0.0261(5) Uani 1 1 d . . . . .
H8 H 0.4814 0.2376 0.4510 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4048(3) 0.3943(2) 0.5786(2) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.3444 0.4286 0.5129 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4138(3) 0.4556(2) 0.7122(2) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.3356(3) 0.5837(2) 0.7606(2) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.1087(9) 0.6905(11) 0.6893(9) 0.028(2) Uani 0.511(19) 1 d . . . A 2
H12A H 0.0137 0.6740 0.6089 0.033 Uiso 0.511(19) 1 calc R . . A 2
H12B H 0.1449 0.7879 0.7289 0.033 Uiso 0.511(19) 1 calc R . . A 2
C13 C 0.0510(3) 0.6369(2) 0.7879(3) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.0706(9) 0.7729(8) 0.872(2) 0.030(2) Uani 0.53(4) 1 d . . . A 1
H14A H 0.0762 0.7757 0.9642 0.045 Uiso 0.53(4) 1 calc GR . . A 1
H14B H -0.0276 0.8155 0.8409 0.045 Uiso 0.53(4) 1 calc GR . . A 1
H14C H 0.1767 0.8207 0.8686 0.045 Uiso 0.53(4) 1 calc GR . . A 1
C15 C -0.1177(3) 0.5532(3) 0.7641(3) 0.0336(6) Uani 1 1 d . . . . .
H15A H -0.1272 0.4709 0.6895 0.050 Uiso 1 1 calc GR . . . .
H15B H -0.2123 0.6034 0.7425 0.050 Uiso 1 1 calc GR . . . .
H15C H -0.1235 0.5310 0.8447 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.0750(7) 0.6215(11) 0.6419(8) 0.022(2) Uani 0.489(19) 1 d . . . A 1
H16A H 0.0107 0.5368 0.5767 0.026 Uiso 0.489(19) 1 calc R . . A 1
H16B H 0.0340 0.6967 0.6128 0.026 Uiso 0.489(19) 1 calc R . . A 1
C17 C 0.0644(12) 0.7606(10) 0.925(2) 0.031(3) Uani 0.47(4) 1 d . . . A 2
H17A H 0.0417 0.7255 0.9944 0.046 Uiso 0.47(4) 1 calc GR . . A 2
H17B H -0.0205 0.8198 0.9074 0.046 Uiso 0.47(4) 1 calc GR . . A 2
H17C H 0.1799 0.8106 0.9544 0.046 Uiso 0.47(4) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3587(5) 2_576 ?
Re1 Cl1 2.3587(5) . ?
Re1 Cl2 2.3727(5) . ?
Re1 Cl2 2.3727(5) 2_576 ?
Re1 Cl3 2.3583(5) 2_576 ?
Re1 Cl3 2.3583(5) . ?
Cu1 O1 2.3021(16) 2_667 ?
Cu1 O1 2.3021(16) . ?
Cu1 N1 2.0135(18) . ?
Cu1 N1 2.0135(18) 2_667 ?
Cu1 N2 2.0116(18) . ?
Cu1 N2 2.0117(18) 2_667 ?
O1 N3 1.270(3) . ?
O2 C11 1.392(3) . ?
O2 C12 1.463(6) . ?
O2 C16 1.409(5) . ?
N1 C1 1.347(3) . ?
N1 C5 1.340(3) . ?
N2 C6 1.340(3) . ?
N2 C10 1.346(3) . ?
N3 C11 1.491(3) . ?
N3 C13 1.485(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C11 1.538(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 C11 1.525(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.492(6) . ?
C13 C14 1.433(8) . ?
C13 C15 1.506(3) . ?
C13 C16 1.593(7) . ?
C13 C17 1.633(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl1 180.0 2_576 . ?
Cl1 Re1 Cl2 90.962(19) 2_576 2_576 ?
Cl1 Re1 Cl2 90.963(19) . . ?
Cl1 Re1 Cl2 89.037(19) . 2_576 ?
Cl1 Re1 Cl2 89.038(19) 2_576 . ?
Cl2 Re1 Cl2 180.0 . 2_576 ?
Cl3 Re1 Cl1 89.866(18) . 2_576 ?
Cl3 Re1 Cl1 90.134(19) 2_576 2_576 ?
Cl3 Re1 Cl1 89.865(18) 2_576 . ?
Cl3 Re1 Cl1 90.135(18) . . ?
Cl3 Re1 Cl2 90.201(19) . 2_576 ?
Cl3 Re1 Cl2 90.202(19) 2_576 . ?
Cl3 Re1 Cl2 89.798(19) 2_576 2_576 ?
Cl3 Re1 Cl2 89.799(19) . . ?
Cl3 Re1 Cl3 180.0 2_576 . ?
O1 Cu1 O1 180.0 2_667 . ?
N1 Cu1 O1 86.32(7) . . ?
N1 Cu1 O1 93.68(7) 2_667 . ?
N1 Cu1 O1 93.68(7) . 2_667 ?
N1 Cu1 O1 86.32(7) 2_667 2_667 ?
N1 Cu1 N1 180.00(3) 2_667 . ?
N2 Cu1 O1 87.56(7) 2_667 2_667 ?
N2 Cu1 O1 92.44(7) . 2_667 ?
N2 Cu1 O1 92.44(7) 2_667 . ?
N2 Cu1 O1 87.56(7) . . ?
N2 Cu1 N1 87.08(8) 2_667 2_667 ?
N2 Cu1 N1 92.92(8) . 2_667 ?
N2 Cu1 N1 87.08(8) . . ?
N2 Cu1 N1 92.92(8) 2_667 . ?
N2 Cu1 N2 180.0 . 2_667 ?
N3 O1 Cu1 110.96(13) . . ?
C11 O2 C12 108.4(3) . . ?
C11 O2 C16 113.0(3) . . ?
C1 N1 Cu1 121.08(15) . . ?
C5 N1 Cu1 119.83(15) . . ?
C5 N1 C1 119.1(2) . . ?
C6 N2 Cu1 121.28(16) . . ?
C6 N2 C10 118.8(2) . . ?
C10 N2 Cu1 119.94(15) . . ?
O1 N3 C11 123.36(18) . . ?
O1 N3 C13 122.62(18) . . ?
C13 N3 C11 110.44(18) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C11 116.51(19) . . ?
C4 C5 C11 121.0(2) . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.5(2) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.0(2) . . ?
N2 C10 C11 116.32(19) . . ?
C9 C10 C11 121.6(2) . . ?
O2 C11 N3 103.28(17) . . ?
O2 C11 C5 110.65(18) . . ?
O2 C11 C10 110.95(18) . . ?
N3 C11 C5 110.37(18) . . ?
N3 C11 C10 111.53(18) . . ?
C10 C11 C5 109.92(17) . . ?
O2 C12 H12A 110.2 . . ?
O2 C12 H12B 110.2 . . ?
O2 C12 C13 107.5(4) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
N3 C13 C12 101.9(3) . . ?
N3 C13 C15 109.7(2) . . ?
N3 C13 C16 96.1(3) . . ?
N3 C13 C17 103.4(5) . . ?
C12 C13 C15 125.8(5) . . ?
C12 C13 C17 108.6(9) . . ?
C14 C13 N3 113.8(5) . . ?
C14 C13 C15 117.0(5) . . ?
C14 C13 C16 113.5(10) . . ?
C15 C13 C16 104.3(4) . . ?
C15 C13 C17 105.3(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C13 104.9(4) . . ?
O2 C16 H16A 110.8 . . ?
O2 C16 H16B 110.8 . . ?
C13 C16 H16A 110.8 . . ?
C13 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cu1 O1 N3 C11 0.7(3) . . . . ?
Cu1 O1 N3 C13 -155.94(17) . . . . ?
Cu1 N1 C1 C2 177.85(18) . . . . ?
Cu1 N1 C5 C4 -178.57(17) . . . . ?
Cu1 N1 C5 C11 0.6(3) . . . . ?
Cu1 N2 C6 C7 179.01(18) . . . . ?
Cu1 N2 C10 C9 -178.43(17) . . . . ?
Cu1 N2 C10 C11 3.7(2) . . . . ?
O1 N3 C11 O2 179.80(19) . . . . ?
O1 N3 C11 C5 -61.9(3) . . . . ?
O1 N3 C11 C10 60.6(3) . . . . ?
O1 N3 C13 C12 164.0(5) . . . . ?
O1 N3 C13 C14 72.6(9) . . . . ?
O1 N3 C13 C15 -60.7(3) . . . . ?
O1 N3 C13 C16 -168.4(4) . . . . ?
O1 N3 C13 C17 51.3(8) . . . . ?
O2 C12 C13 N3 12.9(8) . . . . ?
O2 C12 C13 C15 -112.4(5) . . . . ?
O2 C12 C13 C17 121.7(7) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
N1 C5 C11 O2 176.83(18) . . . . ?
N1 C5 C11 N3 63.1(2) . . . . ?
N1 C5 C11 C10 -60.3(2) . . . . ?
N2 C6 C7 C8 -0.4(4) . . . . ?
N2 C10 C11 O2 -179.79(18) . . . . ?
N2 C10 C11 N3 -65.2(2) . . . . ?
N2 C10 C11 C5 57.5(2) . . . . ?
N3 C13 C16 O2 -32.5(6) . . . . ?
C1 N1 C5 C4 -0.1(3) . . . . ?
C1 N1 C5 C11 179.12(19) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 C11 -178.2(2) . . . . ?
C4 C5 C11 O2 -4.0(3) . . . . ?
C4 C5 C11 N3 -117.7(2) . . . . ?
C4 C5 C11 C10 118.9(2) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C6 N2 C10 C9 1.0(3) . . . . ?
C6 N2 C10 C11 -176.86(19) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 N2 -0.8(3) . . . . ?
C8 C9 C10 C11 177.0(2) . . . . ?
C9 C10 C11 O2 2.4(3) . . . . ?
C9 C10 C11 N3 116.9(2) . . . . ?
C9 C10 C11 C5 -120.3(2) . . . . ?
C10 N2 C6 C7 -0.4(3) . . . . ?
C11 O2 C12 C13 -27.7(8) . . . . ?
C11 O2 C16 C13 23.4(8) . . . . ?
C11 N3 C13 C12 4.7(5) . . . . ?
C11 N3 C13 C14 -86.7(9) . . . . ?
C11 N3 C13 C15 140.0(2) . . . . ?
C11 N3 C13 C16 32.3(4) . . . . ?
C11 N3 C13 C17 -108.0(8) . . . . ?
C12 O2 C11 N3 29.2(5) . . . . ?
C12 O2 C11 C5 -88.9(5) . . . . ?
C12 O2 C11 C10 148.8(5) . . . . ?
C13 N3 C11 O2 -21.1(2) . . . . ?
C13 N3 C11 C5 97.2(2) . . . . ?
C13 N3 C11 C10 -140.32(19) . . . . ?
C14 C13 C16 O2 86.8(7) . . . . ?
C15 C13 C16 O2 -144.7(5) . . . . ?
C16 O2 C11 N3 -2.8(6) . . . . ?
C16 O2 C11 C5 -120.9(5) . . . . ?
C16 O2 C11 C10 116.8(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
5 -2 -2 0.0558 4.9066 -2.0825 -2.3668 0.1355 0.3799 0.9151
-3 -3 -2 0.0822 -3.3192 -3.1439 -1.8063 -0.3323 -0.9405 0.0707
-5 2 3 0.0508 -4.7885 2.3304 2.5329 -0.1165 -0.3260 -0.9382
1 6 -4 0.0132 1.4414 6.3113 -3.9445 0.9744 0.1811 -0.1329
-2 7 0 0.0174 -1.5896 6.5395 -0.4007 0.6409 0.1181 -0.7584
-1 -6 4 0.0132 -1.4414 -6.3113 3.9445 -0.9744 -0.1811 0.1329
0 -5 6 0.0197 -0.0000 -5.0000 6.0000 -0.9215 0.3702 0.0097
2 -3 5 0.0380 2.0000 -3.0000 5.0000 -0.5695 0.7034 0.1175

_olex2_submission_special_instructions 'No special instructions were received'
