# 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_eb15103_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1550273'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C16 H24 Cu N8'
_chemical_formula_sum            'C16 H24 Cl6 Cu N8 Re'
_chemical_formula_weight         790.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H5 Cl6 Cu Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP256C'
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'
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'
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                   8.7712(3)
_cell_length_b                   10.3822(4)
_cell_length_c                   21.7896(6)
_cell_angle_alpha                79.571(3)
_cell_angle_beta                 84.553(2)
_cell_angle_gamma                75.646(3)
_cell_volume                     1887.95(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    11241
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.9740
_cell_measurement_theta_min      3.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.309
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.2081
_exptl_crystal_size_mid          0.1067
_exptl_crystal_size_min          0.0524
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.208
_diffrn_reflns_theta_min         3.019
_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 0.900
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   27.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   57.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00   13.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   85.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  -86.00    9.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -178.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   23.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   54.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000   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      0.0658038000
_diffrn_orient_matrix_UB_12      -0.0445467000
_diffrn_orient_matrix_UB_13      0.0150391000
_diffrn_orient_matrix_UB_21      -0.0185895000
_diffrn_orient_matrix_UB_22      -0.0549159000
_diffrn_orient_matrix_UB_23      -0.0104145000
_diffrn_orient_matrix_UB_31      0.0480751000
_diffrn_orient_matrix_UB_32      0.0104502000
_diffrn_orient_matrix_UB_33      -0.0276395000
_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                8605
_reflns_number_total             11033
_reflns_odcompleteness_completeness 99.83
_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         2.198
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         11033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.055
_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)+(0.0122P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C)
;
_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 0.00948(5) Uani 1 2 d S T P . .
Cl1 Cl 0.04725(12) 0.26290(10) 1.02930(5) 0.0167(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25921(11) 0.49088(10) 1.02555(5) 0.0149(2) Uani 1 1 d . . . . .
Cl3 Cl 0.08901(12) 0.47209(11) 0.89693(4) 0.0169(2) Uani 1 1 d . . . . .
Re2 Re 0.34719(2) 0.24375(2) 0.66962(2) 0.01137(5) Uani 1 1 d . . . . .
Cl4 Cl 0.27773(12) 0.24110(12) 0.77646(5) 0.0210(2) Uani 1 1 d . . . . .
Cl5 Cl 0.60087(12) 0.26189(11) 0.68892(5) 0.0201(2) Uani 1 1 d . . . . .
Cl6 Cl 0.25061(12) 0.48081(10) 0.65240(5) 0.0184(2) Uani 1 1 d . . . . .
Cl7 Cl 0.42859(13) 0.24892(11) 0.56280(5) 0.0201(2) Uani 1 1 d . . . . .
Cl8 Cl 0.09644(12) 0.22527(11) 0.64722(5) 0.0176(2) Uani 1 1 d . . . . .
Cl9 Cl 0.43078(12) 0.00415(10) 0.68907(5) 0.0176(2) Uani 1 1 d . . . . .
Cu1 Cu 1.0000 0.0000 1.0000 0.01175(15) Uani 1 2 d S T P . .
N1 N 0.9551(4) 0.0845(3) 0.91187(15) 0.0128(7) Uani 1 1 d . . . . .
N2 N 0.7716(4) 0.0449(3) 1.02768(15) 0.0132(7) Uani 1 1 d . . . . .
N3 N 0.9071(4) 0.2329(3) 0.82649(14) 0.0118(7) Uani 1 1 d . . . . .
N4 N 0.5446(4) 0.0232(3) 1.07471(16) 0.0149(7) Uani 1 1 d . . . . .
C1 C 0.9126(4) 0.2139(4) 0.88913(18) 0.0128(8) Uani 1 1 d . . . . .
H1 H 0.8897 0.2827 0.9130 0.015 Uiso 1 1 calc R . . . .
C2 C 0.9812(5) 0.0177(4) 0.86121(19) 0.0165(9) Uani 1 1 d . . . . .
H2 H 1.0142 -0.0751 0.8630 0.020 Uiso 1 1 calc R . . . .
C3 C 0.9511(5) 0.1096(4) 0.80809(19) 0.0176(9) Uani 1 1 d . . . . .
H3 H 0.9589 0.0919 0.7674 0.021 Uiso 1 1 calc R . . . .
C4 C 0.8712(5) 0.3637(4) 0.78502(19) 0.0189(9) Uani 1 1 d . . . . .
H4A H 0.9667 0.3812 0.7636 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.8248 0.4334 0.8093 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.7988 0.3620 0.7550 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.6963(5) -0.0382(4) 1.0650(2) 0.0183(9) Uani 1 1 d . . . . .
H5 H 0.7425 -0.1266 1.0820 0.022 Uiso 1 1 calc R . . . .
C6 C 0.6604(5) 0.1636(4) 1.0136(2) 0.0199(10) Uani 1 1 d . . . . .
H6 H 0.6792 0.2408 0.9882 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5205(5) 0.1519(4) 1.04210(19) 0.0198(10) Uani 1 1 d . . . . .
H7 H 0.4265 0.2177 1.0401 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4241(5) -0.0343(5) 1.1142(2) 0.0272(11) Uani 1 1 d . . . . .
H8A H 0.4541 -0.0565 1.1568 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.4151 -0.1143 1.1000 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.3246 0.0304 1.1116 0.041 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.32330(6) 0.75732(5) 0.67138(2) 0.01466(11) Uani 1 1 d . . . . .
N5 N 0.0997(4) 0.8004(3) 0.70492(15) 0.0147(7) Uani 1 1 d . . . . .
N6 N 0.3882(4) 0.6824(4) 0.75756(14) 0.0155(8) Uani 1 1 d . . . . .
N7 N 0.5390(4) 0.6750(3) 0.63800(14) 0.0127(7) Uani 1 1 d . . . . .
N8 N 0.2570(4) 0.8415(3) 0.58613(15) 0.0154(8) Uani 1 1 d . . . . .
N9 N -0.1164(4) 0.7878(4) 0.76387(15) 0.0161(8) Uani 1 1 d . . . . .
N10 N 0.4459(4) 0.5254(4) 0.83900(15) 0.0148(7) Uani 1 1 d . . . . .
N11 N 0.7215(4) 0.5454(4) 0.58602(15) 0.0172(8) Uani 1 1 d . . . . .
N12 N 0.2400(4) 0.9727(3) 0.49516(15) 0.0137(7) Uani 1 1 d . . . . .
C9 C 0.0360(5) 0.7275(4) 0.75233(19) 0.0187(10) Uani 1 1 d . . . . .
H9 H 0.0892 0.6461 0.7745 0.022 Uiso 1 1 calc R . . . .
C10 C -0.0179(5) 0.9108(4) 0.68537(19) 0.0152(9) Uani 1 1 d . . . . .
H10 H -0.0077 0.9798 0.6526 0.018 Uiso 1 1 calc R . . . .
C11 C -0.1514(5) 0.9035(4) 0.72134(19) 0.0179(9) Uani 1 1 d . . . . .
H11 H -0.2483 0.9655 0.7177 0.022 Uiso 1 1 calc R . . . .
C12 C -0.2199(5) 0.7378(5) 0.8138(2) 0.0222(10) Uani 1 1 d . . . . .
H12A H -0.2047 0.6422 0.8162 0.033 Uiso 1 1 calc GR . . . .
H12B H -0.3276 0.7814 0.8053 0.033 Uiso 1 1 calc GR . . . .
H12C H -0.1958 0.7568 0.8528 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.4395(5) 0.5520(4) 0.77712(18) 0.0149(9) Uani 1 1 d . . . . .
H13 H 0.4674 0.4872 0.7511 0.018 Uiso 1 1 calc R . . . .
C14 C 0.3573(5) 0.7417(4) 0.81070(19) 0.0163(9) Uani 1 1 d . . . . .
H14 H 0.3182 0.8332 0.8116 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3928(5) 0.6456(4) 0.86101(19) 0.0181(9) Uani 1 1 d . . . . .
H15 H 0.3833 0.6580 0.9025 0.022 Uiso 1 1 calc R . . . .
C16 C 0.4941(5) 0.3917(5) 0.8755(2) 0.0231(10) Uani 1 1 d . . . . .
H16A H 0.4080 0.3726 0.9033 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.5821 0.3881 0.8994 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.5241 0.3262 0.8480 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.5676(5) 0.6034(4) 0.59188(18) 0.0177(9) Uani 1 1 d . . . . .
H17 H 0.4913 0.5946 0.5670 0.021 Uiso 1 1 calc R . . . .
C18 C 0.6822(5) 0.6597(4) 0.6627(2) 0.0184(9) Uani 1 1 d . . . . .
H18 H 0.6986 0.6981 0.6962 0.022 Uiso 1 1 calc R . . . .
C19 C 0.7956(5) 0.5798(5) 0.63053(19) 0.0191(10) Uani 1 1 d . . . . .
H19 H 0.9027 0.5537 0.6375 0.023 Uiso 1 1 calc R . . . .
C20 C 0.7905(6) 0.4552(5) 0.5408(2) 0.0305(12) Uani 1 1 d . . . . .
H20A H 0.7282 0.3907 0.5418 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.8961 0.4088 0.5515 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.7925 0.5071 0.4997 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.2953(5) 0.9494(4) 0.55228(18) 0.0143(9) Uani 1 1 d . . . . .
H21 H 0.3527 1.0017 0.5663 0.017 Uiso 1 1 calc R . . . .
C22 C 0.1727(5) 0.7951(4) 0.54819(19) 0.0186(9) Uani 1 1 d . . . . .
H22 H 0.1299 0.7201 0.5596 0.022 Uiso 1 1 calc R . . . .
C23 C 0.1619(5) 0.8754(4) 0.49202(19) 0.0185(9) Uani 1 1 d . . . . .
H23 H 0.1115 0.8665 0.4579 0.022 Uiso 1 1 calc R . . . .
C24 C 0.2647(5) 1.0795(4) 0.44437(19) 0.0212(10) Uani 1 1 d . . . . .
H24A H 0.3116 1.1406 0.4600 0.032 Uiso 1 1 calc GR . . . .
H24B H 0.1653 1.1276 0.4276 0.032 Uiso 1 1 calc GR . . . .
H24C H 0.3334 1.0406 0.4121 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 Cl1 2.3695(10) . ?
Re1 Cl1 2.3695(10) 2_567 ?
Re1 Cl2 2.3670(10) 2_567 ?
Re1 Cl2 2.3670(10) . ?
Re1 Cl3 2.3512(9) . ?
Re1 Cl3 2.3512(9) 2_567 ?
Re2 Cl4 2.3469(10) . ?
Re2 Cl5 2.3616(11) . ?
Re2 Cl6 2.3681(10) . ?
Re2 Cl7 2.3639(10) . ?
Re2 Cl8 2.3578(10) . ?
Re2 Cl9 2.3829(10) . ?
Cu1 N1 1.994(3) . ?
Cu1 N1 1.994(3) 2_757 ?
Cu1 N2 2.001(3) 2_757 ?
Cu1 N2 2.001(3) . ?
N1 C1 1.318(5) . ?
N1 C2 1.379(5) . ?
N2 C5 1.329(5) . ?
N2 C6 1.374(5) . ?
N3 C1 1.347(5) . ?
N3 C3 1.364(5) . ?
N3 C4 1.469(5) . ?
N4 C5 1.340(5) . ?
N4 C7 1.371(5) . ?
N4 C8 1.472(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.361(6) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.344(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Cu2 N5 1.998(3) . ?
Cu2 N6 1.977(3) . ?
Cu2 N7 2.001(3) . ?
Cu2 N8 1.979(3) . ?
N5 C9 1.330(5) . ?
N5 C10 1.371(5) . ?
N6 C13 1.321(5) . ?
N6 C14 1.381(5) . ?
N7 C17 1.325(5) . ?
N7 C18 1.375(5) . ?
N8 C21 1.324(5) . ?
N8 C22 1.378(6) . ?
N9 C9 1.349(5) . ?
N9 C11 1.366(5) . ?
N9 C12 1.456(5) . ?
N10 C13 1.330(5) . ?
N10 C15 1.375(5) . ?
N10 C16 1.453(5) . ?
N11 C17 1.339(5) . ?
N11 C19 1.361(6) . ?
N11 C20 1.467(5) . ?
N12 C21 1.338(5) . ?
N12 C23 1.368(6) . ?
N12 C24 1.460(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.356(6) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.345(6) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.356(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.348(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 . ?
Cl2 Re1 Cl1 89.65(4) 2_567 2_567 ?
Cl2 Re1 Cl1 89.65(4) . . ?
Cl2 Re1 Cl1 90.35(4) 2_567 . ?
Cl2 Re1 Cl1 90.35(4) . 2_567 ?
Cl2 Re1 Cl2 180.0 . 2_567 ?
Cl3 Re1 Cl1 90.24(4) 2_567 . ?
Cl3 Re1 Cl1 90.24(4) . 2_567 ?
Cl3 Re1 Cl1 89.76(4) 2_567 2_567 ?
Cl3 Re1 Cl1 89.76(4) . . ?
Cl3 Re1 Cl2 90.65(3) 2_567 2_567 ?
Cl3 Re1 Cl2 90.65(3) . . ?
Cl3 Re1 Cl2 89.35(3) 2_567 . ?
Cl3 Re1 Cl2 89.35(3) . 2_567 ?
Cl3 Re1 Cl3 180.00(5) . 2_567 ?
Cl4 Re2 Cl5 88.77(4) . . ?
Cl4 Re2 Cl6 89.15(4) . . ?
Cl4 Re2 Cl7 177.25(4) . . ?
Cl4 Re2 Cl8 92.93(4) . . ?
Cl4 Re2 Cl9 89.32(4) . . ?
Cl5 Re2 Cl6 92.04(4) . . ?
Cl5 Re2 Cl7 88.52(4) . . ?
Cl5 Re2 Cl9 90.54(4) . . ?
Cl6 Re2 Cl9 176.97(4) . . ?
Cl7 Re2 Cl6 90.56(4) . . ?
Cl7 Re2 Cl9 91.10(4) . . ?
Cl8 Re2 Cl5 178.30(4) . . ?
Cl8 Re2 Cl6 88.10(4) . . ?
Cl8 Re2 Cl7 89.79(4) . . ?
Cl8 Re2 Cl9 89.37(4) . . ?
N1 Cu1 N1 180.00(8) 2_757 . ?
N1 Cu1 N2 92.37(13) 2_757 2_757 ?
N1 Cu1 N2 87.63(13) . 2_757 ?
N1 Cu1 N2 92.37(13) . . ?
N1 Cu1 N2 87.63(13) 2_757 . ?
N2 Cu1 N2 180.0 2_757 . ?
C1 N1 Cu1 127.7(3) . . ?
C1 N1 C2 106.2(3) . . ?
C2 N1 Cu1 125.7(3) . . ?
C5 N2 Cu1 125.5(3) . . ?
C5 N2 C6 105.5(3) . . ?
C6 N2 Cu1 129.0(3) . . ?
C1 N3 C3 107.9(3) . . ?
C1 N3 C4 126.0(3) . . ?
C3 N3 C4 126.0(3) . . ?
C5 N4 C7 107.8(3) . . ?
C5 N4 C8 126.9(4) . . ?
C7 N4 C8 125.3(3) . . ?
N1 C1 N3 110.6(4) . . ?
N1 C1 H1 124.7 . . ?
N3 C1 H1 124.7 . . ?
N1 C2 H2 125.5 . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N3 C3 H3 126.9 . . ?
C2 C3 N3 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 N4 110.6(4) . . ?
N2 C5 H5 124.7 . . ?
N4 C5 H5 124.7 . . ?
N2 C6 H6 124.9 . . ?
C7 C6 N2 110.1(4) . . ?
C7 C6 H6 124.9 . . ?
N4 C7 H7 127.0 . . ?
C6 C7 N4 106.0(3) . . ?
C6 C7 H7 127.0 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 Cu2 N7 167.67(15) . . ?
N6 Cu2 N5 88.73(13) . . ?
N6 Cu2 N7 89.98(13) . . ?
N6 Cu2 N8 177.12(15) . . ?
N8 Cu2 N5 90.65(14) . . ?
N8 Cu2 N7 91.22(13) . . ?
C9 N5 Cu2 126.2(3) . . ?
C9 N5 C10 106.0(3) . . ?
C10 N5 Cu2 127.8(3) . . ?
C13 N6 Cu2 122.8(3) . . ?
C13 N6 C14 105.9(3) . . ?
C14 N6 Cu2 129.6(3) . . ?
C17 N7 Cu2 124.3(3) . . ?
C17 N7 C18 106.0(3) . . ?
C18 N7 Cu2 128.9(3) . . ?
C21 N8 Cu2 126.3(3) . . ?
C21 N8 C22 106.0(3) . . ?
C22 N8 Cu2 127.5(3) . . ?
C9 N9 C11 107.2(3) . . ?
C9 N9 C12 125.3(4) . . ?
C11 N9 C12 127.6(3) . . ?
C13 N10 C15 107.5(3) . . ?
C13 N10 C16 125.1(4) . . ?
C15 N10 C16 127.4(3) . . ?
C17 N11 C19 108.0(3) . . ?
C17 N11 C20 124.0(4) . . ?
C19 N11 C20 127.9(4) . . ?
C21 N12 C23 107.9(3) . . ?
C21 N12 C24 126.0(4) . . ?
C23 N12 C24 126.1(4) . . ?
N5 C9 N9 110.7(4) . . ?
N5 C9 H9 124.6 . . ?
N9 C9 H9 124.6 . . ?
N5 C10 H10 125.4 . . ?
C11 C10 N5 109.2(4) . . ?
C11 C10 H10 125.4 . . ?
N9 C11 H11 126.6 . . ?
C10 C11 N9 106.9(3) . . ?
C10 C11 H11 126.6 . . ?
N9 C12 H12A 109.5 . . ?
N9 C12 H12B 109.5 . . ?
N9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N10 111.1(4) . . ?
N6 C13 H13 124.5 . . ?
N10 C13 H13 124.5 . . ?
N6 C14 H14 125.5 . . ?
C15 C14 N6 109.0(4) . . ?
C15 C14 H14 125.5 . . ?
N10 C15 H15 126.7 . . ?
C14 C15 N10 106.5(4) . . ?
C14 C15 H15 126.7 . . ?
N10 C16 H16A 109.5 . . ?
N10 C16 H16B 109.5 . . ?
N10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 N11 110.5(4) . . ?
N7 C17 H17 124.7 . . ?
N11 C17 H17 124.7 . . ?
N7 C18 H18 125.4 . . ?
C19 C18 N7 109.2(4) . . ?
C19 C18 H18 125.4 . . ?
N11 C19 H19 126.9 . . ?
C18 C19 N11 106.3(4) . . ?
C18 C19 H19 126.9 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 N12 110.5(4) . . ?
N8 C21 H21 124.7 . . ?
N12 C21 H21 124.7 . . ?
N8 C22 H22 125.4 . . ?
C23 C22 N8 109.3(4) . . ?
C23 C22 H22 125.4 . . ?
N12 C23 H23 126.8 . . ?
C22 C23 N12 106.4(4) . . ?
C22 C23 H23 126.8 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 N1 C1 N3 174.3(3) . . . . ?
Cu1 N1 C2 C3 -174.1(3) . . . . ?
Cu1 N2 C5 N4 179.6(3) . . . . ?
Cu1 N2 C6 C7 -179.7(3) . . . . ?
N1 C2 C3 N3 0.3(5) . . . . ?
N2 C6 C7 N4 0.1(5) . . . . ?
C1 N1 C2 C3 -1.0(5) . . . . ?
C1 N3 C3 C2 0.5(5) . . . . ?
C2 N1 C1 N3 1.4(4) . . . . ?
C3 N3 C1 N1 -1.2(5) . . . . ?
C4 N3 C1 N1 -177.1(4) . . . . ?
C4 N3 C3 C2 176.5(4) . . . . ?
C5 N2 C6 C7 0.0(5) . . . . ?
C5 N4 C7 C6 -0.1(5) . . . . ?
C6 N2 C5 N4 -0.1(5) . . . . ?
C7 N4 C5 N2 0.1(5) . . . . ?
C8 N4 C5 N2 -178.7(4) . . . . ?
C8 N4 C7 C6 178.8(4) . . . . ?
Cu2 N5 C9 N9 178.2(3) . . . . ?
Cu2 N5 C10 C11 -178.5(3) . . . . ?
Cu2 N6 C13 N10 -167.7(3) . . . . ?
Cu2 N6 C14 C15 166.0(3) . . . . ?
Cu2 N7 C17 N11 -171.0(3) . . . . ?
Cu2 N7 C18 C19 170.3(3) . . . . ?
Cu2 N8 C21 N12 175.4(2) . . . . ?
Cu2 N8 C22 C23 -175.3(3) . . . . ?
N5 C10 C11 N9 0.3(5) . . . . ?
N6 C14 C15 N10 -0.2(5) . . . . ?
N7 C18 C19 N11 -0.3(5) . . . . ?
N8 C22 C23 N12 -0.1(5) . . . . ?
C9 N5 C10 C11 0.1(5) . . . . ?
C9 N9 C11 C10 -0.6(5) . . . . ?
C10 N5 C9 N9 -0.5(5) . . . . ?
C11 N9 C9 N5 0.7(5) . . . . ?
C12 N9 C9 N5 -177.9(4) . . . . ?
C12 N9 C11 C10 177.9(4) . . . . ?
C13 N6 C14 C15 0.9(5) . . . . ?
C13 N10 C15 C14 -0.6(5) . . . . ?
C14 N6 C13 N10 -1.3(5) . . . . ?
C15 N10 C13 N6 1.2(5) . . . . ?
C16 N10 C13 N6 178.7(4) . . . . ?
C16 N10 C15 C14 -178.0(4) . . . . ?
C17 N7 C18 C19 0.6(5) . . . . ?
C17 N11 C19 C18 -0.2(5) . . . . ?
C18 N7 C17 N11 -0.7(5) . . . . ?
C19 N11 C17 N7 0.6(5) . . . . ?
C20 N11 C17 N7 177.5(4) . . . . ?
C20 N11 C19 C18 -177.0(4) . . . . ?
C21 N8 C22 C23 0.2(4) . . . . ?
C21 N12 C23 C22 0.0(4) . . . . ?
C22 N8 C21 N12 -0.2(4) . . . . ?
C23 N12 C21 N8 0.1(4) . . . . ?
C24 N12 C21 N8 -177.4(3) . . . . ?
C24 N12 C23 C22 177.5(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 -5 0.0485 1.0000 0.0000 -5.0000 -0.0094 0.0335 0.1863
-1 0 5 0.0485 -1.0000 -0.0000 5.0000 0.0094 -0.0335 -0.1863
5 -1 3 0.0420 5.0000 -1.0000 3.0000 0.4187 -0.0693 0.1470
-5 1 -3 0.0104 -5.0000 1.0000 -3.0000 -0.4187 0.0693 -0.1470
0 1 -5 0.0429 0.0000 1.0000 -5.0000 -0.1197 -0.0028 0.1486
0 2 5 0.0607 0.0000 2.0000 5.0001 -0.0139 -0.1619 -0.1173
2 5 3 0.1026 2.0000 5.0000 3.0002 -0.0460 -0.3430 0.0655
0 -2 -5 0.0706 -0.0000 -2.0000 -5.0001 0.0139 0.1619 0.1173
-3 -5 -5 0.0909 -3.0000 -5.0000 -5.0002 -0.0499 0.3824 -0.0583
0 -1 5 0.0691 -0.0000 -1.0000 5.0000 0.1197 0.0028 -0.1486
0 0 -1 0.0455 0.0000 0.0000 -1.0000 -0.0150 0.0104 0.0276
0 -5 -3 0.0902 -0.0000 -5.0000 -3.0002 0.1776 0.3058 0.0307
2 1 5 0.0493 2.0000 1.0000 5.0001 0.1623 -0.1442 -0.0316

_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_eb4199_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1550275'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C20 H24 Cu N8'
_chemical_formula_sum            'C20 H24 Cl6 Cu N8 Re'
_chemical_formula_weight         838.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 Re Cl6 N4 Cu'
_chemical_oxdiff_usercomment     '@ 170 K AHP119'
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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.69636(15)
_cell_length_b                   14.46868(15)
_cell_length_c                   16.11703(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.4205(11)
_cell_angle_gamma                90
_cell_volume                     2902.07(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20648
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.0930
_cell_measurement_theta_min      3.5900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86007
_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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.1126
_exptl_crystal_size_mid          0.1003
_exptl_crystal_size_min          0.0756
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.814
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  -99.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  -99.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  -99.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  179.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   57.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -27.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -38.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00    5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -38.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega  -94.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  -38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -99.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega    2.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745 -179.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  179.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega  -90.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 16 omega   -2.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   38.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
 17 omega  -25.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -99.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 18 omega    2.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   57.0000 -105.0000 90

#__ type_ start__ end____ width___ exp.time_
 19 omega  -46.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -57.0000  -74.0000 90

#__ type_ start__ end____ width___ exp.time_
 20 omega  -25.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -99.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 21 omega  -25.00   21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  -99.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 22 omega  -86.00   -5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3557  137.0000  -95.7439 81

#__ type_ start__ end____ width___ exp.time_
 23 omega  -25.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -99.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega  -25.00   22.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   -2.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0745   38.0000   60.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0182991000
_diffrn_orient_matrix_UB_12      -0.0277928000
_diffrn_orient_matrix_UB_13      -0.0305315000
_diffrn_orient_matrix_UB_21      -0.0448294000
_diffrn_orient_matrix_UB_22      -0.0296973000
_diffrn_orient_matrix_UB_23      -0.0017192000
_diffrn_orient_matrix_UB_31      -0.0300760000
_diffrn_orient_matrix_UB_32      0.0273526000
_diffrn_orient_matrix_UB_33      -0.0328797000
_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                3787
_reflns_number_total             4403
_reflns_odcompleteness_completeness 99.84
_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 1.171.37.34 (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         0.576
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.140
_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)+(0.0118P)²+4.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
4.b X=CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C12(H12A,H12B)
;
_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 0.2500 0.2500 0.5000 0.01852(4) Uani 1 2 d S T P . .
Cl1 Cl 0.17776(5) 0.10276(4) 0.45954(4) 0.02645(13) Uani 1 1 d . . . . .
Cl2 Cl 0.16492(5) 0.25029(5) 0.61722(4) 0.03172(14) Uani 1 1 d . . . . .
Cl3 Cl 0.40127(5) 0.17980(5) 0.58454(5) 0.03507(16) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.02143(9) Uani 1 2 d S T P . .
N1 N 0.09161(18) -0.03793(15) 0.61175(13) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.2216(2) -0.03462(19) 0.72408(14) 0.0400(6) Uani 1 1 d . . . . .
N3 N -0.05997(17) 0.10386(15) 0.55853(13) 0.0249(4) Uani 1 1 d . . . . .
N4 N -0.1160(2) 0.24074(17) 0.59048(17) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.1777(2) 0.0073(2) 0.65005(16) 0.0332(6) Uani 1 1 d . . . . .
H1 H 0.2052 0.0615 0.6288 0.040 Uiso 1 1 calc R . . . .
C2 C 0.0810(2) -0.1115(2) 0.66368(17) 0.0353(7) Uani 1 1 d . . . . .
H2 H 0.0257 -0.1566 0.6522 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1590(3) -0.1104(2) 0.73212(17) 0.0398(7) Uani 1 1 d . . . . .
H3 H 0.1694 -0.1534 0.7776 0.048 Uiso 1 1 calc R . . . .
C4 C 0.3117(4) -0.0137(4) 0.7868(3) 0.0385(13) Uani 0.722(9) 1 d . . . A 1
H4 H 0.3304 -0.0531 0.8347 0.046 Uiso 0.722(9) 1 calc R . . A 1
C5 C 0.3692(5) 0.0580(5) 0.7804(3) 0.068(2) Uani 0.722(9) 1 d . . . A 1
H5A H 0.3508 0.0976 0.7327 0.081 Uiso 0.722(9) 1 calc R . . A 1
H5B H 0.4301 0.0714 0.8234 0.081 Uiso 0.722(9) 1 calc R . . A 1
C6 C 0.3315(12) 0.0209(9) 0.7659(9) 0.036(3) Uani 0.278(9) 1 d . U . A 2
H6 H 0.3555 0.0727 0.7386 0.043 Uiso 0.278(9) 1 calc R . . A 2
C7 C 0.3839(9) -0.0087(8) 0.8372(7) 0.044(4) Uani 0.278(9) 1 d . U . A 2
H7A H 0.3585 -0.0607 0.8633 0.052 Uiso 0.278(9) 1 calc R . . A 2
H7B H 0.4483 0.0214 0.8639 0.052 Uiso 0.278(9) 1 calc R . . A 2
C8 C -0.0787(2) 0.18929(19) 0.53273(18) 0.0312(6) Uani 1 1 d . . . . .
H8 H -0.0674 0.2121 0.4799 0.037 Uiso 1 1 calc R . . . .
C9 C -0.0855(3) 0.1007(2) 0.63722(19) 0.0453(8) Uani 1 1 d . . . . .
H9 H -0.0797 0.0474 0.6722 0.054 Uiso 1 1 calc R . . . .
C10 C -0.1200(3) 0.1837(2) 0.6577(2) 0.0513(9) Uani 1 1 d . . . . .
H10 H -0.1426 0.1997 0.7086 0.062 Uiso 1 1 calc R . . . .
C11 C -0.1424(4) 0.3364(3) 0.5853(3) 0.0665(12) Uani 1 1 d . . . . .
H11 H -0.1761 0.3596 0.6286 0.080 Uiso 1 1 calc R . . . .
C12 C -0.1272(4) 0.3927(3) 0.5322(3) 0.0895(16) Uani 1 1 d . . . . .
H12A H -0.0938 0.3740 0.4871 0.107 Uiso 1 1 calc R . . . .
H12B H -0.1489 0.4552 0.5360 0.107 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3597(6) 7_556 ?
Re1 Cl1 2.3597(6) . ?
Re1 Cl2 2.3546(6) 7_556 ?
Re1 Cl2 2.3546(6) . ?
Re1 Cl3 2.3538(6) . ?
Re1 Cl3 2.3538(6) 7_556 ?
Cu1 N1 2.017(2) . ?
Cu1 N1 2.017(2) 5_556 ?
Cu1 N3 2.003(2) 5_556 ?
Cu1 N3 2.003(2) . ?
N1 C1 1.318(3) . ?
N1 C2 1.377(3) . ?
N2 C1 1.356(3) . ?
N2 C3 1.375(4) . ?
N2 C4 1.402(5) . ?
N2 C6 1.636(14) . ?
N3 C8 1.311(3) . ?
N3 C9 1.371(3) . ?
N4 C8 1.349(3) . ?
N4 C10 1.371(4) . ?
N4 C11 1.423(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.328(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.285(8) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.281(18) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.341(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.224(5) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl1 180.0 . 7_556 ?
Cl2 Re1 Cl1 89.52(2) . 7_556 ?
Cl2 Re1 Cl1 89.52(2) 7_556 . ?
Cl2 Re1 Cl1 90.48(2) 7_556 7_556 ?
Cl2 Re1 Cl1 90.48(2) . . ?
Cl2 Re1 Cl2 180.0 7_556 . ?
Cl3 Re1 Cl1 89.91(2) . . ?
Cl3 Re1 Cl1 89.91(2) 7_556 7_556 ?
Cl3 Re1 Cl1 90.09(2) 7_556 . ?
Cl3 Re1 Cl1 90.09(2) . 7_556 ?
Cl3 Re1 Cl2 89.29(3) . . ?
Cl3 Re1 Cl2 90.70(3) . 7_556 ?
Cl3 Re1 Cl2 89.29(3) 7_556 7_556 ?
Cl3 Re1 Cl2 90.71(3) 7_556 . ?
Cl3 Re1 Cl3 180.00(3) 7_556 . ?
N1 Cu1 N1 180.0 . 5_556 ?
N3 Cu1 N1 90.61(8) . 5_556 ?
N3 Cu1 N1 90.61(8) 5_556 . ?
N3 Cu1 N1 89.39(8) 5_556 5_556 ?
N3 Cu1 N1 89.39(8) . . ?
N3 Cu1 N3 180.0 5_556 . ?
C1 N1 Cu1 124.15(18) . . ?
C1 N1 C2 105.7(2) . . ?
C2 N1 Cu1 130.13(19) . . ?
C1 N2 C3 107.2(2) . . ?
C1 N2 C4 132.3(4) . . ?
C1 N2 C6 108.2(5) . . ?
C3 N2 C4 120.5(3) . . ?
C3 N2 C6 144.5(5) . . ?
C8 N3 Cu1 128.31(18) . . ?
C8 N3 C9 105.3(2) . . ?
C9 N3 Cu1 126.35(19) . . ?
C8 N4 C10 106.6(2) . . ?
C8 N4 C11 127.4(3) . . ?
C10 N4 C11 126.0(3) . . ?
N1 C1 N2 110.4(3) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
N1 C2 H2 124.8 . . ?
C3 C2 N1 110.4(3) . . ?
C3 C2 H2 124.8 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 H3 126.9 . . ?
N2 C4 H4 119.6 . . ?
C5 C4 N2 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
N2 C6 H6 121.5 . . ?
C7 C6 N2 117.1(11) . . ?
C7 C6 H6 121.5 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
N3 C8 N4 111.6(3) . . ?
N3 C8 H8 124.2 . . ?
N4 C8 H8 124.2 . . ?
N3 C9 H9 124.9 . . ?
C10 C9 N3 110.3(3) . . ?
C10 C9 H9 124.9 . . ?
N4 C10 H10 126.9 . . ?
C9 C10 N4 106.2(3) . . ?
C9 C10 H10 126.9 . . ?
N4 C11 H11 115.8 . . ?
C12 C11 N4 128.4(4) . . ?
C12 C11 H11 115.8 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?

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 N1 C1 N2 179.59(17) . . . . ?
Cu1 N1 C2 C3 -179.5(2) . . . . ?
Cu1 N3 C8 N4 -177.87(18) . . . . ?
Cu1 N3 C9 C10 177.7(2) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
N3 C9 C10 N4 -0.1(4) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C1 N2 C3 C2 0.1(3) . . . . ?
C1 N2 C4 C5 1.1(8) . . . . ?
C1 N2 C6 C7 179.4(11) . . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
C3 N2 C1 N1 0.1(3) . . . . ?
C3 N2 C4 C5 -178.6(5) . . . . ?
C3 N2 C6 C7 -5.9(19) . . . . ?
C4 N2 C1 N1 -179.7(4) . . . . ?
C4 N2 C3 C2 179.9(3) . . . . ?
C6 N2 C1 N1 176.8(6) . . . . ?
C6 N2 C3 C2 -174.6(10) . . . . ?
C8 N3 C9 C10 0.5(4) . . . . ?
C8 N4 C10 C9 -0.3(4) . . . . ?
C8 N4 C11 C12 -7.7(8) . . . . ?
C9 N3 C8 N4 -0.6(3) . . . . ?
C10 N4 C8 N3 0.6(4) . . . . ?
C10 N4 C11 C12 169.6(5) . . . . ?
C11 N4 C8 N3 178.3(3) . . . . ?
C11 N4 C10 C9 -178.1(3) . . . . ?

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 -5 1 0.0082 -4.9936 -4.9951 0.9994 0.0169 0.3705 -0.0193
5 5 -1 0.0787 4.9936 4.9951 -0.9994 -0.0169 -0.3705 0.0193
-3 4 -5 0.0590 -2.9970 3.9955 -4.9955 -0.0134 0.0243 0.3637
3 -4 5 0.0395 2.9970 -3.9955 4.9955 0.0134 -0.0243 -0.3637
1 0 -5 0.0141 0.9984 -0.0003 -4.9955 0.1708 -0.0362 0.1342
-1 0 5 0.0615 -0.9984 0.0003 4.9955 -0.1708 0.0362 -0.1342
-5 5 2 0.0653 -4.9942 4.9948 1.9982 -0.2912 0.0721 0.2211
1 -1 0 0.0336 0.9989 -0.9989 -0.0000 0.0460 -0.0151 -0.0574

_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_eb4130_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1550274'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, 2(C6 H8 Cu0.5 N4), 2(C3 H8 O)'
_chemical_formula_sum            'C18 H32 Cl6 Cu N8 O2 Re'
_chemical_formula_weight         854.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H16 N8 Cl6 Cu Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP003'
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'
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                   10.1219(2)
_cell_length_b                   11.0652(3)
_cell_length_c                   14.7016(4)
_cell_angle_alpha                76.032(2)
_cell_angle_beta                 80.918(2)
_cell_angle_gamma                69.748(2)
_cell_volume                     1494.13(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27189
_cell_measurement_temperature    292.61(10)
_cell_measurement_theta_max      31.0300
_cell_measurement_theta_min      3.4000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.327
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.1915
_exptl_crystal_size_mid          0.1352
_exptl_crystal_size_min          0.0688
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.208
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.61(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 0.924
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  -40.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350   77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
  7 omega  -84.00  -38.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  151.0000  149.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega   15.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350 -151.0000  106.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350 -178.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega  -86.00  -61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 14 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350   38.0000  150.0000 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      0.0087240000
_diffrn_orient_matrix_UB_12      -0.0621660000
_diffrn_orient_matrix_UB_13      0.0304451000
_diffrn_orient_matrix_UB_21      0.0048046000
_diffrn_orient_matrix_UB_22      -0.0286356000
_diffrn_orient_matrix_UB_23      -0.0391777000
_diffrn_orient_matrix_UB_31      0.0742787000
_diffrn_orient_matrix_UB_32      -0.0134715000
_diffrn_orient_matrix_UB_33      -0.0051491000
_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                8533
_reflns_number_total             8950
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8950
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²+0.8626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O2-H2
 0.84 with sigma of 0.02
3. Others
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17)=Sof(H17)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C18(H18)
4.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C16(H16D,H16E,H16F), C19(H19A,H19B,H19C), C19(H19D,H19E,
 H19F)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2A), C1(H1), C2(H2B), C3(H3), C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8A),
 C9(H9), C10(H10), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.39056(2) 0.80387(2) 0.74442(2) 0.01021(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40295(5) 0.94513(5) 0.83671(3) 0.01852(9) Uani 1 1 d . . . . .
Cl2 Cl 0.36637(5) 0.66988(4) 0.64757(3) 0.01651(9) Uani 1 1 d . . . . .
Cl3 Cl 0.52967(5) 0.89172(5) 0.62142(3) 0.01710(9) Uani 1 1 d . . . . .
Cl4 Cl 0.59851(5) 0.64157(4) 0.80129(3) 0.01640(9) Uani 1 1 d . . . . .
Cl5 Cl 0.25612(5) 0.70838(5) 0.86756(3) 0.02162(10) Uani 1 1 d . . . . .
Cl6 Cl 0.18316(5) 0.96682(4) 0.68695(3) 0.01710(9) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.0000 1.0000 0.01146(6) Uani 1 2 d S T P . .
N1 N 0.30165(16) 0.05520(15) 1.05886(11) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.11472(17) 0.13144(17) 1.15157(12) 0.0226(4) Uani 1 1 d . . . . .
H2A H 0.0585 0.1757 1.1929 0.027 Uiso 1 1 calc R . . . .
N3 N 0.48460(15) 0.18157(15) 0.92900(11) 0.0130(3) Uani 1 1 d . . . . .
N4 N 0.46764(19) 0.38899(18) 0.89063(13) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.457(3) 0.463(3) 0.8918(18) 0.034(7) Uiso 1 1 d . . . . .
C1 C 0.2464(2) 0.1312(2) 1.12101(14) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.2938 0.1793 1.1414 0.023 Uiso 1 1 calc R . . . .
C2 C 0.0829(2) 0.0510(2) 1.10736(15) 0.0232(4) Uani 1 1 d . . . . .
H2B H -0.0033 0.0319 1.1151 0.028 Uiso 1 1 calc R . . . .
C3 C 0.1990(2) 0.0039(2) 1.05020(14) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.2083 -0.0552 1.0104 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4594(2) 0.28914(19) 0.96112(14) 0.0189(4) Uani 1 1 d . . . . .
H4A H 0.4382 0.2951 1.0255 0.023 Uiso 1 1 calc R . . . .
C5 C 0.4997(2) 0.3448(2) 0.80839(14) 0.0213(4) Uani 1 1 d . . . . .
H5 H 0.5118 0.3941 0.7469 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5107(2) 0.2160(2) 0.83266(14) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.5330 0.1581 0.7901 0.025 Uiso 1 1 calc R . . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.01150(6) Uani 1 2 d S T P . .
N5 N 0.40443(15) 0.37127(15) 0.57056(11) 0.0129(3) Uani 1 1 d . . . . .
N6 N 0.34431(18) 0.19367(17) 0.62131(12) 0.0186(3) Uani 1 1 d . . . . .
H6A H 0.350(2) 0.117(3) 0.6311(17) 0.024(6) Uiso 1 1 d . . . . .
N7 N 0.33139(16) 0.59099(15) 0.42619(11) 0.0135(3) Uani 1 1 d . . . . .
N8 N 0.17166(18) 0.60756(17) 0.33545(12) 0.0190(3) Uani 1 1 d . . . . .
H8 H 0.125(3) 0.583(3) 0.3041(19) 0.036(7) Uiso 1 1 d . . . . .
C7 C 0.28065(19) 0.39956(19) 0.62880(13) 0.0163(4) Uani 1 1 d . . . . .
H7 H 0.2299 0.4830 0.6440 0.020 Uiso 1 1 calc R . . . .
C8 C 0.2436(2) 0.2894(2) 0.66052(14) 0.0189(4) Uani 1 1 d . . . . .
H8A H 0.1637 0.2807 0.7018 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4387(2) 0.24546(19) 0.56815(13) 0.0160(4) Uani 1 1 d . . . . .
H9 H 0.5194 0.1984 0.5334 0.019 Uiso 1 1 calc R . . . .
C10 C 0.27596(19) 0.52539(19) 0.38729(13) 0.0155(4) Uani 1 1 d . . . . .
H10 H 0.3064 0.4323 0.3952 0.019 Uiso 1 1 calc R . . . .
C11 C 0.2575(2) 0.72213(19) 0.39662(14) 0.0187(4) Uani 1 1 d . . . . .
H11 H 0.2735 0.7936 0.4130 0.022 Uiso 1 1 calc R . . . .
C12 C 0.1585(2) 0.7328(2) 0.34048(15) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.0929 0.8117 0.3105 0.027 Uiso 1 1 calc R . . . .
O1 O 0.97478(15) 0.46913(16) 0.77112(10) 0.0207(3) Uani 1 1 d . . . . .
H1A H 0.988(3) 0.541(3) 0.7564(18) 0.029(7) Uiso 1 1 d . . . . .
C13 C 0.9241(3) 0.3017(3) 0.89100(17) 0.0388(6) Uani 1 1 d . . . . .
H13A H 0.8340 0.3216 0.8647 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.9142 0.2692 0.9591 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.9974 0.2344 0.8619 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.9650(2) 0.4251(2) 0.87148(14) 0.0243(4) Uani 1 1 d . . . . .
H14 H 0.8889 0.4939 0.9003 0.029 Uiso 1 1 calc R . . . .
C15 C 1.1034(2) 0.4025(3) 0.90975(17) 0.0358(6) Uani 1 1 d . . . . .
H15A H 1.1788 0.3357 0.8813 0.054 Uiso 1 1 calc GR . . . .
H15B H 1.0957 0.3721 0.9781 0.054 Uiso 1 1 calc GR . . . .
H15C H 1.1257 0.4849 0.8947 0.054 Uiso 1 1 calc GR . . . .
O2 O 1.02075(15) 0.71951(15) 0.70237(10) 0.0214(3) Uani 1 1 d D . . . .
H2 H 1.1012(17) 0.710(2) 0.6993(17) 0.026 Uiso 1 1 d DR . . . .
C16 C 0.9330(3) 0.6974(3) 0.56681(18) 0.0367(6) Uani 1 1 d . . . . .
H16A H 1.0049 0.6105 0.5704 0.055 Uiso 0.743(7) 1 calc R . . A 1
H16B H 0.8467 0.6885 0.6047 0.055 Uiso 0.743(7) 1 calc R . . A 1
H16C H 0.9120 0.7357 0.5012 0.055 Uiso 0.743(7) 1 calc R . . A 1
H16D H 0.8545 0.7357 0.5263 0.055 Uiso 0.257(7) 1 calc R . . A 2
H16E H 1.0212 0.7002 0.5292 0.055 Uiso 0.257(7) 1 calc R . . A 2
H16F H 0.9402 0.6059 0.5954 0.055 Uiso 0.257(7) 1 calc R . . A 2
C17 C 0.9094(9) 0.7668(8) 0.6351(6) 0.020(2) Uani 0.257(7) 1 d . . . A 2
H17 H 0.8205 0.7586 0.6728 0.024 Uiso 0.257(7) 1 calc R . . A 2
C18 C 0.9872(3) 0.7857(3) 0.6039(2) 0.0220(8) Uani 0.743(7) 1 d . . . A 1
H18 H 1.0763 0.7921 0.5657 0.026 Uiso 0.743(7) 1 calc R . . A 1
C19 C 0.8866(2) 0.9194(2) 0.60158(18) 0.0310(5) Uani 1 1 d . . . . .
H19A H 0.8653 0.9619 0.5365 0.047 Uiso 0.743(7) 1 calc R . . A 1
H19B H 0.7993 0.9144 0.6397 0.047 Uiso 0.743(7) 1 calc R . . A 1
H19C H 0.9283 0.9708 0.6270 0.047 Uiso 0.743(7) 1 calc R . . A 1
H19D H 0.8706 0.9595 0.6566 0.047 Uiso 0.257(7) 1 calc R . . A 2
H19E H 0.9708 0.9323 0.5630 0.047 Uiso 0.257(7) 1 calc R . . A 2
H19F H 0.8044 0.9607 0.5644 0.047 Uiso 0.257(7) 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 2.3481(5) . ?
Re1 Cl2 2.3803(4) . ?
Re1 Cl3 2.3437(4) . ?
Re1 Cl4 2.3597(4) . ?
Re1 Cl5 2.3536(5) . ?
Re1 Cl6 2.3614(4) . ?
Cu1 N1 2.0026(15) . ?
Cu1 N1 2.0026(15) 2_657 ?
Cu1 N3 1.9931(15) . ?
Cu1 N3 1.9931(15) 2_657 ?
N1 C1 1.319(2) . ?
N1 C3 1.380(2) . ?
N2 H2A 0.8800 . ?
N2 C1 1.336(2) . ?
N2 C2 1.365(3) . ?
N3 C4 1.314(2) . ?
N3 C6 1.383(2) . ?
N4 H4 0.79(3) . ?
N4 C4 1.336(3) . ?
N4 C5 1.363(3) . ?
C1 H1 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.354(3) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.351(3) . ?
C6 H6 0.9500 . ?
Cu2 N5 1.9912(15) 2_666 ?
Cu2 N5 1.9912(15) . ?
Cu2 N7 1.9928(15) . ?
Cu2 N7 1.9928(15) 2_666 ?
N5 C7 1.386(2) . ?
N5 C9 1.321(2) . ?
N6 H6A 0.81(3) . ?
N6 C8 1.362(3) . ?
N6 C9 1.334(2) . ?
N7 C10 1.324(2) . ?
N7 C11 1.379(2) . ?
N8 H8 0.85(3) . ?
N8 C10 1.333(2) . ?
N8 C12 1.364(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(3) . ?
C8 H8A 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.353(3) . ?
C12 H12 0.9500 . ?
O1 H1A 0.82(3) . ?
O1 C14 1.437(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.511(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.510(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O2 H2 0.779(16) . ?
O2 C17 1.488(8) . ?
O2 C18 1.490(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 C17 1.352(8) . ?
C16 C18 1.509(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.585(9) . ?
C18 H18 1.0000 . ?
C18 C19 1.473(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 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 176.798(16) . . ?
Cl1 Re1 Cl4 91.582(16) . . ?
Cl1 Re1 Cl5 90.692(18) . . ?
Cl1 Re1 Cl6 88.385(16) . . ?
Cl3 Re1 Cl1 90.535(17) . . ?
Cl3 Re1 Cl2 89.484(16) . . ?
Cl3 Re1 Cl4 88.919(16) . . ?
Cl3 Re1 Cl5 178.039(16) . . ?
Cl3 Re1 Cl6 90.793(16) . . ?
Cl4 Re1 Cl2 91.619(16) . . ?
Cl4 Re1 Cl6 179.710(18) . . ?
Cl5 Re1 Cl2 89.376(17) . . ?
Cl5 Re1 Cl4 89.518(17) . . ?
Cl5 Re1 Cl6 90.771(17) . . ?
Cl6 Re1 Cl2 88.414(16) . . ?
N1 Cu1 N1 180.0 2_657 . ?
N3 Cu1 N1 93.12(6) . . ?
N3 Cu1 N1 86.88(6) . 2_657 ?
N3 Cu1 N1 86.88(6) 2_657 . ?
N3 Cu1 N1 93.12(6) 2_657 2_657 ?
N3 Cu1 N3 180.0 . 2_657 ?
C1 N1 Cu1 129.22(13) . . ?
C1 N1 C3 105.77(16) . . ?
C3 N1 Cu1 124.50(13) . . ?
C1 N2 H2A 126.0 . . ?
C1 N2 C2 107.94(17) . . ?
C2 N2 H2A 126.0 . . ?
C4 N3 Cu1 129.21(13) . . ?
C4 N3 C6 105.77(16) . . ?
C6 N3 Cu1 124.84(13) . . ?
C4 N4 H4 129.8(19) . . ?
C4 N4 C5 108.57(17) . . ?
C5 N4 H4 121.6(19) . . ?
N1 C1 N2 110.96(18) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N2 C2 H2B 127.0 . . ?
C3 C2 N2 106.10(17) . . ?
C3 C2 H2B 127.0 . . ?
N1 C3 H3 125.4 . . ?
C2 C3 N1 109.24(18) . . ?
C2 C3 H3 125.4 . . ?
N3 C4 N4 110.58(18) . . ?
N3 C4 H4A 124.7 . . ?
N4 C4 H4A 124.7 . . ?
N4 C5 H5 127.2 . . ?
C6 C5 N4 105.54(18) . . ?
C6 C5 H5 127.2 . . ?
N3 C6 H6 125.2 . . ?
C5 C6 N3 109.53(18) . . ?
C5 C6 H6 125.2 . . ?
N5 Cu2 N5 180.0 . 2_666 ?
N5 Cu2 N7 91.55(6) 2_666 . ?
N5 Cu2 N7 88.45(6) 2_666 2_666 ?
N5 Cu2 N7 91.55(6) . 2_666 ?
N5 Cu2 N7 88.45(6) . . ?
N7 Cu2 N7 180.0 2_666 . ?
C7 N5 Cu2 125.83(12) . . ?
C9 N5 Cu2 128.35(13) . . ?
C9 N5 C7 105.71(15) . . ?
C8 N6 H6A 126.2(17) . . ?
C9 N6 H6A 125.2(17) . . ?
C9 N6 C8 108.48(17) . . ?
C10 N7 Cu2 121.59(13) . . ?
C10 N7 C11 105.80(15) . . ?
C11 N7 Cu2 132.35(13) . . ?
C10 N8 H8 124.3(18) . . ?
C10 N8 C12 107.97(17) . . ?
C12 N8 H8 127.7(18) . . ?
N5 C7 H7 125.4 . . ?
C8 C7 N5 109.18(17) . . ?
C8 C7 H7 125.4 . . ?
N6 C8 H8A 127.0 . . ?
C7 C8 N6 105.99(17) . . ?
C7 C8 H8A 127.0 . . ?
N5 C9 N6 110.64(17) . . ?
N5 C9 H9 124.7 . . ?
N6 C9 H9 124.7 . . ?
N7 C10 N8 110.84(17) . . ?
N7 C10 H10 124.6 . . ?
N8 C10 H10 124.6 . . ?
N7 C11 H11 125.5 . . ?
C12 C11 N7 109.09(17) . . ?
C12 C11 H11 125.5 . . ?
N8 C12 H12 126.8 . . ?
C11 C12 N8 106.30(18) . . ?
C11 C12 H12 126.8 . . ?
C14 O1 H1A 111.2(18) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O1 C14 C13 106.75(17) . . ?
O1 C14 H14 109.0 . . ?
O1 C14 C15 110.17(18) . . ?
C13 C14 H14 109.0 . . ?
C15 C14 C13 112.7(2) . . ?
C15 C14 H14 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 O2 H2 136.3(19) . . ?
C18 O2 H2 101.2(19) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C17 C16 H16D 109.5 . . ?
C17 C16 H16E 109.5 . . ?
C17 C16 H16F 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
O2 C17 H17 106.6 . . ?
O2 C17 C19 104.5(5) . . ?
C16 C17 O2 115.4(6) . . ?
C16 C17 H17 106.6 . . ?
C16 C17 C19 116.5(6) . . ?
C19 C17 H17 106.6 . . ?
O2 C18 C16 106.4(2) . . ?
O2 C18 H18 108.7 . . ?
C16 C18 H18 108.7 . . ?
C19 C18 O2 110.2(2) . . ?
C19 C18 C16 113.9(2) . . ?
C19 C18 H18 108.7 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
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 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 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 N1 C1 N2 -172.34(13) . . . . ?
Cu1 N1 C3 C2 172.78(14) . . . . ?
Cu1 N3 C4 N4 175.50(13) . . . . ?
Cu1 N3 C6 C5 -175.95(13) . . . . ?
N2 C2 C3 N1 -0.2(2) . . . . ?
N4 C5 C6 N3 0.4(2) . . . . ?
C1 N1 C3 C2 0.4(2) . . . . ?
C1 N2 C2 C3 -0.1(2) . . . . ?
C2 N2 C1 N1 0.3(2) . . . . ?
C3 N1 C1 N2 -0.4(2) . . . . ?
C4 N3 C6 C5 -0.4(2) . . . . ?
C4 N4 C5 C6 -0.3(2) . . . . ?
C5 N4 C4 N3 0.0(2) . . . . ?
C6 N3 C4 N4 0.2(2) . . . . ?
Cu2 N5 C7 C8 176.74(13) . . . . ?
Cu2 N5 C9 N6 -176.45(13) . . . . ?
Cu2 N7 C10 N8 -175.00(12) . . . . ?
Cu2 N7 C11 C12 174.16(14) . . . . ?
N5 C7 C8 N6 -0.3(2) . . . . ?
N7 C11 C12 N8 -0.1(2) . . . . ?
C7 N5 C9 N6 -0.1(2) . . . . ?
C8 N6 C9 N5 -0.1(2) . . . . ?
C9 N5 C7 C8 0.3(2) . . . . ?
C9 N6 C8 C7 0.3(2) . . . . ?
C10 N7 C11 C12 0.1(2) . . . . ?
C10 N8 C12 C11 -0.1(2) . . . . ?
C11 N7 C10 N8 -0.2(2) . . . . ?
C12 N8 C10 N7 0.2(2) . . . . ?

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 2 -5 0.0344 0.0000 2.0000 -5.0002 -0.2766 0.1386 -0.0012
0 -2 5 0.0344 -0.0000 -2.0000 5.0002 0.2766 -0.1386 0.0012
-5 -1 0 0.0918 -5.0000 -1.0000 -0.0000 0.0185 0.0046 -0.3579
5 1 0 0.0918 5.0000 1.0000 0.0000 -0.0185 -0.0046 0.3579
-1 -3 -5 0.0525 -1.0000 -3.0000 -5.0001 0.0255 0.2770 -0.0081
4 4 5 0.0875 4.0000 4.0000 5.0001 -0.0615 -0.2912 0.2175
1 3 5 0.0721 1.0000 3.0000 5.0001 -0.0255 -0.2770 0.0081
-1 3 5 0.0712 -1.0000 3.0000 5.0001 -0.0430 -0.2866 -0.1404
5 -2 -5 0.0850 5.0000 -2.0000 -5.0001 0.0157 0.2772 0.4241
1 5 -1 0.0512 1.0000 5.0000 -1.0001 -0.3326 -0.0992 0.0121
1 -5 1 0.0399 1.0000 -5.0000 1.0001 0.3500 0.1088 0.1365
-2 5 -1 0.0641 -2.0000 5.0000 -1.0001 -0.3587 -0.1136 -0.2108
4 5 -1 0.0840 4.0000 5.0000 -1.0001 -0.3064 -0.0848 0.2349

_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_eb15011_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1550272'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C16 H20 Cu N12'
_chemical_formula_sum            'C16 H20 Cl6 Cu N12 Re'
_chemical_formula_weight         842.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H24 N8 Cl6 Cu Re'
_chemical_oxdiff_usercomment     '@ 120 K pale purple rod'
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'
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'
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 21/c'
_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                   9.46035(13)
_cell_length_b                   14.5535(2)
_cell_length_c                   9.73308(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.2788(12)
_cell_angle_gamma                90
_cell_volume                     1334.38(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16533
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      32.7430
_cell_measurement_theta_min      3.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.962
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.715
_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            'light black'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             812
_exptl_crystal_size_length       0.500
_exptl_crystal_size_max          0.3657
_exptl_crystal_size_mid          0.1129
_exptl_crystal_size_min          0.0816
_exptl_crystal_size_rad          0.300
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.949
_diffrn_reflns_theta_min         3.196
_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 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00  -55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8373  178.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8373  -38.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  -99.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311   57.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311   77.0000    0.0000 105

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  178.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  -57.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311   57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega -105.00  -57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8373 -178.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega  -51.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  -57.0000 -150.0000 67
;
_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      -0.0057710000
_diffrn_orient_matrix_UB_12      -0.0169670000
_diffrn_orient_matrix_UB_13      -0.0685746000
_diffrn_orient_matrix_UB_21      0.0193929000
_diffrn_orient_matrix_UB_22      -0.0444497000
_diffrn_orient_matrix_UB_23      0.0250197000
_diffrn_orient_matrix_UB_31      -0.0725446000
_diffrn_orient_matrix_UB_32      -0.0105374000
_diffrn_orient_matrix_UB_33      0.0051531000
_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                4275
_reflns_number_total             4810
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.151
_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)+(0.0073P)²+1.2632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
2.b X=CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B)
;
_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 0.5000 0.0000 0.5000 0.01170(3) Uani 1 2 d S T P . .
Cu1 Cu 0.0000 0.0000 0.5000 0.01214(6) Uani 1 2 d S T P . .
Cl1 Cl 0.26857(4) 0.04388(3) 0.40438(5) 0.01559(9) Uani 1 1 d . . . . .
Cl2 Cl 0.59558(5) 0.07166(4) 0.31329(5) 0.01948(10) Uani 1 1 d . . . . .
Cl3 Cl 0.51985(5) 0.13788(4) 0.62508(5) 0.02072(10) Uani 1 1 d . . . . .
N1 N 0.06572(16) 0.04590(11) 0.69032(16) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.09398(18) 0.06573(12) 0.92036(16) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.19217(16) 0.11525(12) 0.85722(16) 0.0147(3) Uani 1 1 d . . . . .
N4 N -0.06427(16) 0.12793(11) 0.45105(16) 0.0138(3) Uani 1 1 d . . . . .
N5 N -0.1239(2) 0.26056(13) 0.34256(17) 0.0221(4) Uani 1 1 d . . . . .
N6 N -0.18342(16) 0.25470(12) 0.46501(16) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.17384(19) 0.10265(14) 0.72084(19) 0.0154(4) Uani 1 1 d . . . . .
H1 H 0.2285 0.1295 0.6570 0.019 Uiso 1 1 calc R . . . .
C2 C 0.0208(2) 0.02570(14) 0.81603(19) 0.0166(4) Uani 1 1 d . . . . .
H2 H -0.0553 -0.0132 0.8269 0.020 Uiso 1 1 calc R . . . .
C3 C 0.2981(2) 0.16713(15) 0.9345(2) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.3546 0.2065 0.8879 0.025 Uiso 1 1 calc R . . . .
C4 C 0.3196(2) 0.16197(16) 1.0692(2) 0.0257(5) Uani 1 1 d . . . . .
H4A H 0.2641 0.1230 1.1177 0.031 Uiso 1 1 calc R . . . .
H4B H 0.3903 0.1972 1.1162 0.031 Uiso 1 1 calc R . . . .
C5 C -0.14759(19) 0.17578(14) 0.52676(19) 0.0152(4) Uani 1 1 d . . . . .
H5 H -0.1767 0.1568 0.6109 0.018 Uiso 1 1 calc R . . . .
C6 C -0.0536(2) 0.18307(15) 0.3394(2) 0.0212(4) Uani 1 1 d . . . . .
H6 H -0.0008 0.1671 0.2670 0.025 Uiso 1 1 calc R . . . .
C7 C -0.2728(2) 0.32354(15) 0.5134(2) 0.0191(4) Uani 1 1 d . . . . .
H7 H -0.3082 0.3142 0.5983 0.023 Uiso 1 1 calc R . . . .
C8 C -0.3086(2) 0.39922(15) 0.4465(2) 0.0241(4) Uani 1 1 d . . . . .
H8A H -0.2750 0.4106 0.3613 0.029 Uiso 1 1 calc R . . . .
H8B H -0.3677 0.4416 0.4841 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3859(4) . ?
Re1 Cl1 2.3859(4) 3_656 ?
Re1 Cl2 2.3474(4) 3_656 ?
Re1 Cl2 2.3474(5) . ?
Re1 Cl3 2.3457(5) . ?
Re1 Cl3 2.3456(5) 3_656 ?
Cu1 N1 2.0130(15) 3_556 ?
Cu1 N1 2.0130(15) . ?
Cu1 N4 2.0025(16) 3_556 ?
Cu1 N4 2.0025(16) . ?
N1 C1 1.327(2) . ?
N1 C2 1.364(2) . ?
N2 N3 1.366(2) . ?
N2 C2 1.312(2) . ?
N3 C1 1.335(2) . ?
N3 C3 1.414(2) . ?
N4 C5 1.325(2) . ?
N4 C6 1.362(2) . ?
N5 N6 1.367(2) . ?
N5 C6 1.311(3) . ?
N6 C5 1.326(2) . ?
N6 C7 1.419(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.310(3) . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.308(3) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl1 180.0 3_656 . ?
Cl2 Re1 Cl1 89.091(15) 3_656 3_656 ?
Cl2 Re1 Cl1 90.910(16) . 3_656 ?
Cl2 Re1 Cl1 90.910(16) 3_656 . ?
Cl2 Re1 Cl1 89.090(15) . . ?
Cl2 Re1 Cl2 180.0 3_656 . ?
Cl3 Re1 Cl1 90.016(17) 3_656 3_656 ?
Cl3 Re1 Cl1 90.014(17) . . ?
Cl3 Re1 Cl1 89.985(17) 3_656 . ?
Cl3 Re1 Cl1 89.985(17) . 3_656 ?
Cl3 Re1 Cl2 89.796(18) . 3_656 ?
Cl3 Re1 Cl2 89.795(18) 3_656 . ?
Cl3 Re1 Cl2 90.205(18) . . ?
Cl3 Re1 Cl2 90.203(18) 3_656 3_656 ?
Cl3 Re1 Cl3 180.0 3_656 . ?
N1 Cu1 N1 180.0 . 3_556 ?
N4 Cu1 N1 88.38(6) 3_556 3_556 ?
N4 Cu1 N1 91.62(6) 3_556 . ?
N4 Cu1 N1 91.62(6) . 3_556 ?
N4 Cu1 N1 88.38(6) . . ?
N4 Cu1 N4 180.0 3_556 . ?
C1 N1 Cu1 125.38(13) . . ?
C1 N1 C2 103.33(15) . . ?
C2 N1 Cu1 131.21(13) . . ?
C2 N2 N3 102.61(15) . . ?
N2 N3 C3 121.34(16) . . ?
C1 N3 N2 110.08(15) . . ?
C1 N3 C3 128.52(17) . . ?
C5 N4 Cu1 122.64(13) . . ?
C5 N4 C6 103.04(16) . . ?
C6 N4 Cu1 133.99(14) . . ?
C6 N5 N6 102.54(16) . . ?
N5 N6 C7 123.43(17) . . ?
C5 N6 N5 109.91(16) . . ?
C5 N6 C7 126.63(17) . . ?
N1 C1 N3 109.57(16) . . ?
N1 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
N1 C2 H2 122.8 . . ?
N2 C2 N1 114.41(17) . . ?
N2 C2 H2 122.8 . . ?
N3 C3 H3 118.7 . . ?
C4 C3 N3 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
N4 C5 N6 110.09(17) . . ?
N4 C5 H5 125.0 . . ?
N6 C5 H5 125.0 . . ?
N4 C6 H6 122.8 . . ?
N5 C6 N4 114.41(18) . . ?
N5 C6 H6 122.8 . . ?
N6 C7 H7 117.8 . . ?
C8 C7 N6 124.38(19) . . ?
C8 C7 H7 117.8 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?

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 N1 C1 N3 -177.03(12) . . . . ?
Cu1 N1 C2 N2 176.68(14) . . . . ?
Cu1 N4 C5 N6 -174.68(12) . . . . ?
Cu1 N4 C6 N5 173.37(15) . . . . ?
N2 N3 C1 N1 0.0(2) . . . . ?
N2 N3 C3 C4 8.7(3) . . . . ?
N3 N2 C2 N1 0.2(2) . . . . ?
N5 N6 C5 N4 0.6(2) . . . . ?
N5 N6 C7 C8 0.5(3) . . . . ?
N6 N5 C6 N4 0.2(2) . . . . ?
C1 N1 C2 N2 -0.2(2) . . . . ?
C1 N3 C3 C4 -168.2(2) . . . . ?
C2 N1 C1 N3 0.1(2) . . . . ?
C2 N2 N3 C1 -0.1(2) . . . . ?
C2 N2 N3 C3 -177.56(18) . . . . ?
C3 N3 C1 N1 177.20(19) . . . . ?
C5 N4 C6 N5 0.2(2) . . . . ?
C5 N6 C7 C8 -177.8(2) . . . . ?
C6 N4 C5 N6 -0.5(2) . . . . ?
C6 N5 N6 C5 -0.5(2) . . . . ?
C6 N5 N6 C7 -179.02(18) . . . . ?
C7 N6 C5 N4 179.10(17) . . . . ?

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
-13 3 2 0.1748 -13.2253 2.5553 1.6472 -0.0800 -0.3288 0.9410
-1 -20 2 0.0477 -0.5843 -20.3284 1.8124 0.2240 0.9376 0.2659
13 0 -2 0.1746 13.3192 0.2209 -1.8967 0.0495 0.2010 -0.9783
0 20 -2 0.0624 0.0557 20.3526 -1.7399 -0.2263 -0.9471 -0.2275
0 14 10 0.0312 -0.4791 14.0328 10.0118 -0.9219 -0.3826 -0.0615
0 -14 -10 0.0476 0.2668 -14.0888 -9.9649 0.9208 0.3821 0.0778
1 10 -12 0.0441 1.0000 10.0000 -12.0000 0.6475 -0.7253 -0.2398
-1 -10 12 0.0521 -1.0000 -10.0000 12.0000 -0.6475 0.7253 0.2398
0 -4 -13 0.0361 -0.0000 -4.0000 -13.0000 0.9593 -0.1475 -0.0248

_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_eb4147_ortho_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1550276'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C28 H48 Cu N8'
_chemical_formula_sum            'C28 H48 Cl6 Cu N8 Re'
_chemical_formula_weight         959.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H48 N8 Cl6 Cu Re'
_chemical_oxdiff_usercomment     '@ 170 K AHP029B'
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'
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'
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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3832(2)
_cell_length_b                   18.6574(2)
_cell_length_c                   10.60318(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3834.54(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5090
_cell_measurement_theta_min      3.8420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'pale purple'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.8702
_exptl_crystal_size_mid          0.2164
_exptl_crystal_size_min          0.1434
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            94317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.636
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -69.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.9518 -179.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00  -62.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.9518 -179.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -27.00    0.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.9518   57.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   46.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.9518   38.0000 -120.0000 152

#__ type_ start__ end____ width___ exp.time_
  5 omega   44.00   76.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   19.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   95.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   77.0000  -60.0000 190

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   33.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   19.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00   89.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   57.0000   30.0000 138

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   69.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706  -99.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00   96.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   77.0000   90.0000 146

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   69.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706  -99.0000 -180.0000 188

#__ type_ start__ end____ width___ exp.time_
 12 omega -102.00  -34.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.9518 -179.0000 -180.0000 136

#__ type_ start__ end____ width___ exp.time_
 13 omega  -96.00    4.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.9518  -77.0000   30.0000 200

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00  104.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706  179.0000 -150.0000 140

#__ type_ start__ end____ width___ exp.time_
 15 omega    6.00   96.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   57.0000 -150.0000 180

#__ type_ start__ end____ width___ exp.time_
 16 omega    6.00   31.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706   57.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega  -41.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6706  -57.0000  -30.0000 180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0299682000
_diffrn_orient_matrix_UB_12      -0.0209797000
_diffrn_orient_matrix_UB_13      0.0104979000
_diffrn_orient_matrix_UB_21      0.0208984000
_diffrn_orient_matrix_UB_22      0.0308164000
_diffrn_orient_matrix_UB_23      -0.0087800000
_diffrn_orient_matrix_UB_31      -0.0020043000
_diffrn_orient_matrix_UB_32      0.0074692000
_diffrn_orient_matrix_UB_33      0.0654791000
_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                5771
_reflns_number_total             6774
_reflns_odcompleteness_completeness 99.68
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.173
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.329
_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)+(0.0203P)²+7.2690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0933
_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(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.5000 0.0000 0.5000 0.02817(6) Uani 1 2 d S T P . .
Cl1 Cl 0.49952(5) 0.04730(5) 0.70739(9) 0.0427(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39295(5) 0.05491(6) 0.45686(10) 0.0463(2) Uani 1 1 d . . . . .
Cl3 Cl 0.55756(5) 0.10365(5) 0.42757(9) 0.03981(19) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.0000 1.0000 0.03405(13) Uani 1 2 d S T P . .
N1 N 0.48433(15) 0.10063(16) 1.0542(3) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.45184(18) 0.19869(17) 1.1493(3) 0.0394(7) Uani 1 1 d . . . . .
N3 N 0.60099(16) 0.01667(18) 1.0224(3) 0.0359(7) Uani 1 1 d . . . . .
N4 N 0.69664(17) 0.0510(2) 1.1143(3) 0.0448(8) Uani 1 1 d . . . . .
C1 C 0.45251(19) 0.1273(2) 1.1535(4) 0.0363(7) Uani 1 1 d . . . . .
H1 H 0.4332 0.0999 1.2178 0.044 Uiso 1 1 calc R . . . .
C2 C 0.5061(2) 0.1583(2) 0.9836(4) 0.0414(9) Uani 1 1 d . . . . .
H2 H 0.5307 0.1560 0.9084 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4852(2) 0.2196(2) 1.0432(4) 0.0463(9) Uani 1 1 d . . . . .
H3 H 0.4925 0.2664 1.0162 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4201(3) 0.2459(3) 1.2420(4) 0.0563(12) Uani 1 1 d . . . . .
H4A H 0.4548 0.2790 1.2733 0.068 Uiso 1 1 calc R . . . .
H4B H 0.4043 0.2174 1.3128 0.068 Uiso 1 1 calc R . . . .
C5 C 0.3603(3) 0.2882(2) 1.1911(5) 0.0530(11) Uani 1 1 d . . . . .
H5A H 0.3266 0.2556 1.1553 0.064 Uiso 1 1 calc R . . . .
H5B H 0.3764 0.3195 1.1242 0.064 Uiso 1 1 calc R . . . .
C6 C 0.3259(3) 0.3335(3) 1.2946(7) 0.0762(17) Uani 1 1 d . . . . .
H6A H 0.3077 0.3020 1.3593 0.091 Uiso 1 1 calc R . . . .
H6B H 0.3602 0.3642 1.3334 0.091 Uiso 1 1 calc R . . . .
C7 C 0.2696(4) 0.3781(4) 1.2443(7) 0.095(2) Uani 1 1 d . . . . .
H7A H 0.2880 0.4123 1.1857 0.143 Uiso 1 1 calc GR . . . .
H7B H 0.2473 0.4029 1.3124 0.143 Uiso 1 1 calc GR . . . .
H7C H 0.2366 0.3481 1.2020 0.143 Uiso 1 1 calc GR . . . .
C8 C 0.6276(2) 0.0503(2) 1.1192(4) 0.0427(9) Uani 1 1 d . . . . .
H8 H 0.6018 0.0712 1.1834 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6564(2) -0.0061(2) 0.9516(5) 0.0504(11) Uani 1 1 d . . . . .
H9 H 0.6536 -0.0319 0.8768 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7155(2) 0.0151(3) 1.0084(5) 0.0530(12) Uani 1 1 d . . . . .
H10 H 0.7603 0.0068 0.9803 0.064 Uiso 1 1 calc R . . . .
C11 C 0.7428(3) 0.0816(3) 1.2066(5) 0.0688(15) Uani 1 1 d . . . . .
H11A H 0.7729 0.0441 1.2379 0.083 Uiso 1 1 calc R . . . .
H11B H 0.7157 0.0988 1.2773 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7859(3) 0.1411(3) 1.1598(6) 0.0642(15) Uani 1 1 d . . . . .
H12A H 0.766(2) 0.174(3) 1.114(4) 0.047(14) Uiso 1 1 d . . . . .
H12B H 0.816(3) 0.119(3) 1.095(6) 0.083(19) Uiso 1 1 d . . . . .
C13 C 0.8461(11) 0.1899(18) 1.201(3) 0.069(9) Uani 0.229(15) 1 d . . . A 2
H13A H 0.8892 0.1635 1.2029 0.083 Uiso 0.229(15) 1 calc R . . A 2
H13B H 0.8509 0.2304 1.1444 0.083 Uiso 0.229(15) 1 calc R . . A 2
C14 C 0.8263(12) 0.2143(18) 1.331(3) 0.078(10) Uani 0.229(15) 1 d . . . A 2
H14A H 0.7841 0.2410 1.3267 0.117 Uiso 0.229(15) 1 calc GR . . A 2
H14B H 0.8622 0.2442 1.3645 0.117 Uiso 0.229(15) 1 calc GR . . A 2
H14C H 0.8201 0.1734 1.3844 0.117 Uiso 0.229(15) 1 calc GR . . A 2
C15 C 0.8289(4) 0.1708(5) 1.2712(9) 0.067(2) Uani 0.771(15) 1 d . . . A 1
H15A H 0.7982 0.1895 1.3355 0.081 Uiso 0.771(15) 1 calc R . . A 1
H15B H 0.8558 0.1323 1.3083 0.081 Uiso 0.771(15) 1 calc R . . A 1
C16 C 0.8764(4) 0.2292(4) 1.2269(9) 0.076(3) Uani 0.771(15) 1 d . . . A 1
H16A H 0.9123 0.2088 1.1757 0.114 Uiso 0.771(15) 1 calc GR . . A 1
H16B H 0.8966 0.2527 1.2985 0.114 Uiso 0.771(15) 1 calc GR . . A 1
H16C H 0.8508 0.2634 1.1782 0.114 Uiso 0.771(15) 1 calc GR . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3695(9) . ?
Re1 Cl1 2.3695(9) 5_656 ?
Re1 Cl2 2.3588(9) 5_656 ?
Re1 Cl2 2.3588(9) . ?
Re1 Cl3 2.3611(9) . ?
Re1 Cl3 2.3611(9) 5_656 ?
Cu1 N1 1.987(3) . ?
Cu1 N1 1.987(3) 5_657 ?
Cu1 N3 1.996(3) . ?
Cu1 N3 1.996(3) 5_657 ?
N1 C1 1.318(5) . ?
N1 C2 1.377(5) . ?
N2 C1 1.334(5) . ?
N2 C3 1.355(5) . ?
N2 C4 1.457(5) . ?
N3 C8 1.309(5) . ?
N3 C9 1.377(5) . ?
N4 C8 1.339(5) . ?
N4 C10 1.357(6) . ?
N4 C11 1.445(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.367(6) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.503(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.537(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.472(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.354(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.475(8) . ?
C12 H12A 0.87(5) . ?
C12 H12B 0.98(6) . ?
C12 C13 1.54(3) . ?
C12 C15 1.549(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.50(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.502(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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 5_656 . ?
Cl2 Re1 Cl1 90.85(4) 5_656 5_656 ?
Cl2 Re1 Cl1 89.15(4) 5_656 . ?
Cl2 Re1 Cl1 90.85(4) . . ?
Cl2 Re1 Cl1 89.15(4) . 5_656 ?
Cl2 Re1 Cl2 180.0 5_656 . ?
Cl2 Re1 Cl3 90.18(4) 5_656 . ?
Cl2 Re1 Cl3 90.18(4) . 5_656 ?
Cl2 Re1 Cl3 89.82(4) 5_656 5_656 ?
Cl2 Re1 Cl3 89.82(4) . . ?
Cl3 Re1 Cl1 90.08(3) 5_656 . ?
Cl3 Re1 Cl1 89.92(3) 5_656 5_656 ?
Cl3 Re1 Cl1 90.08(3) . 5_656 ?
Cl3 Re1 Cl1 89.92(3) . . ?
Cl3 Re1 Cl3 180.0 . 5_656 ?
N1 Cu1 N1 180.00(6) . 5_657 ?
N1 Cu1 N3 91.82(13) 5_657 . ?
N1 Cu1 N3 88.18(13) . . ?
N1 Cu1 N3 88.18(13) 5_657 5_657 ?
N1 Cu1 N3 91.82(13) . 5_657 ?
N3 Cu1 N3 180.0 . 5_657 ?
C1 N1 Cu1 131.2(3) . . ?
C1 N1 C2 106.4(3) . . ?
C2 N1 Cu1 122.3(3) . . ?
C1 N2 C3 108.1(3) . . ?
C1 N2 C4 125.9(4) . . ?
C3 N2 C4 126.0(4) . . ?
C8 N3 Cu1 123.7(3) . . ?
C8 N3 C9 105.5(3) . . ?
C9 N3 Cu1 130.7(3) . . ?
C8 N4 C10 107.3(4) . . ?
C8 N4 C11 126.6(4) . . ?
C10 N4 C11 126.1(4) . . ?
N1 C1 N2 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
N1 C2 H2 125.9 . . ?
C3 C2 N1 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
N2 C3 C2 106.5(4) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N2 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
N2 C4 C5 113.6(4) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.5(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.0(6) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 N4 111.6(4) . . ?
N3 C8 H8 124.2 . . ?
N4 C8 H8 124.2 . . ?
N3 C9 H9 125.4 . . ?
C10 C9 N3 109.1(4) . . ?
C10 C9 H9 125.4 . . ?
N4 C10 H10 126.8 . . ?
C9 C10 N4 106.5(4) . . ?
C9 C10 H10 126.8 . . ?
N4 C11 H11A 108.6 . . ?
N4 C11 H11B 108.6 . . ?
N4 C11 C12 114.8(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 118(3) . . ?
C11 C12 H12B 105(4) . . ?
C11 C12 C13 140.9(15) . . ?
C11 C12 C15 108.5(6) . . ?
H12A C12 H12B 99(5) . . ?
C13 C12 H12A 94(4) . . ?
C13 C12 H12B 90(4) . . ?
C15 C12 H12A 114(3) . . ?
C15 C12 H12B 111(3) . . ?
C12 C13 H13A 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 104(2) . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C12 110.6(8) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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 N1 C1 N2 -177.4(3) . . . . ?
Cu1 N1 C2 C3 177.5(3) . . . . ?
Cu1 N3 C8 N4 176.8(3) . . . . ?
Cu1 N3 C9 C10 -176.4(3) . . . . ?
N1 C2 C3 N2 0.6(5) . . . . ?
N2 C4 C5 C6 176.4(4) . . . . ?
N3 C9 C10 N4 0.0(6) . . . . ?
N4 C11 C12 C13 -173.2(16) . . . . ?
N4 C11 C12 C15 176.7(5) . . . . ?
C1 N1 C2 C3 -0.9(4) . . . . ?
C1 N2 C3 C2 -0.1(5) . . . . ?
C1 N2 C4 C5 -114.6(5) . . . . ?
C2 N1 C1 N2 0.9(4) . . . . ?
C3 N2 C1 N1 -0.5(5) . . . . ?
C3 N2 C4 C5 64.7(6) . . . . ?
C4 N2 C1 N1 178.9(4) . . . . ?
C4 N2 C3 C2 -179.5(4) . . . . ?
C4 C5 C6 C7 177.0(5) . . . . ?
C8 N3 C9 C10 -0.3(5) . . . . ?
C8 N4 C10 C9 0.2(5) . . . . ?
C8 N4 C11 C12 -117.4(6) . . . . ?
C9 N3 C8 N4 0.4(5) . . . . ?
C10 N4 C8 N3 -0.4(5) . . . . ?
C10 N4 C11 C12 65.2(7) . . . . ?
C11 N4 C8 N3 -178.3(4) . . . . ?
C11 N4 C10 C9 178.1(5) . . . . ?
C11 C12 C13 C14 -47(3) . . . . ?
C11 C12 C15 C16 177.1(6) . . . . ?

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 1 0 0.0869 4.9969 1.0009 0.0005 0.1288 0.1353 -0.0025
4 3 5 0.3542 3.9984 3.0010 4.9972 0.1093 0.1322 0.3416
-5 0 3 0.3310 -4.9963 -0.0004 2.9975 -0.1183 -0.1307 0.2063
-5 -1 0 0.1295 -4.9969 -1.0009 -0.0005 -0.1288 -0.1353 0.0025
4 -1 -5 0.3859 3.9965 -0.9999 -4.9963 0.0883 0.0966 -0.3426
-4 -3 -5 0.4047 -3.9984 -3.0010 -4.9972 -0.1093 -0.1322 -0.3416
-1 5 0 0.0469 -1.0016 4.9965 0.0015 -0.1348 0.1330 0.0394
1 -5 0 0.0965 1.0016 -4.9965 -0.0015 0.1348 -0.1330 -0.0394
-1 5 3 0.2342 -1.0005 4.9975 2.9992 -0.1033 0.1068 0.2357
1 1 0 0.0626 0.9990 0.9996 0.0003 0.0090 0.0517 0.0055
-1 -1 0 0.1057 -0.9990 -0.9996 -0.0003 -0.0090 -0.0517 -0.0055

_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_eb4261_refinalized
_database_code_depnum_ccdc_archive 'CCDC 1550271'
_audit_update_record             
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Re, C12 H28 Cu N4 O4, C2 H3 N'
_chemical_formula_sum            'C14 H31 Cl6 Cu N5 O4 Re'
_chemical_formula_weight         795.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H28 Cl6 Cu N4 O4'
_chemical_oxdiff_usercomment     '@ 120 K AHP186C'
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'
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                   8.46428(19)
_cell_length_b                   8.5772(2)
_cell_length_c                   9.7582(2)
_cell_angle_alpha                95.043(2)
_cell_angle_beta                 91.8824(19)
_cell_angle_gamma                90.111(2)
_cell_volume                     705.31(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13990
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      30.9830
_cell_measurement_theta_min      3.9050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.2629
_exptl_crystal_size_mid          0.1633
_exptl_crystal_size_min          0.1397
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.216
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(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 0.911
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  142.0000   91.5148 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -178.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -58.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -38.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega  -58.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega  -84.00   13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  -57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  -99.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega  -86.00    9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  -38.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega  -73.00  -27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  132.0000  -72.7082 46

#__ type_ start__ end____ width___ exp.time_
 12 omega  -45.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975   77.0000    0.0000 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      0.0072255000
_diffrn_orient_matrix_UB_12      -0.0679183000
_diffrn_orient_matrix_UB_13      0.0362418000
_diffrn_orient_matrix_UB_21      -0.0830623000
_diffrn_orient_matrix_UB_22      -0.0112632000
_diffrn_orient_matrix_UB_23      -0.0060207000
_diffrn_orient_matrix_UB_31      0.0088605000
_diffrn_orient_matrix_UB_32      -0.0463934000
_diffrn_orient_matrix_UB_33      -0.0630936000
_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                4133
_reflns_number_total             4179
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.805
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.068
_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)+(0.0234P)²+0.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N3(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C)
;
_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 1.0000 0.00917(4) Uani 1 2 d S T P . .
Cl1 Cl 0.44241(6) -0.07633(6) 0.76492(5) 0.01398(10) Uani 1 1 d . . . . .
Cl2 Cl 0.67662(6) 0.19444(6) 0.94132(5) 0.01465(10) Uani 1 1 d . . . . .
Cl3 Cl 0.70867(6) -0.18094(7) 0.99710(6) 0.01720(11) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.0000 0.5000 0.01137(7) Uani 1 2 d S T P . .
O1 O 0.28552(19) 0.0826(2) 0.47929(17) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.42795(19) -0.20860(19) 0.43106(16) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.0645(2) 0.1035(3) 0.3448(2) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.4780(3) -0.4347(2) 0.3031(2) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.2035(3) 0.0446(3) 0.3717(2) 0.0180(5) Uani 1 1 d . . . . .
H1 H 0.2441 -0.0299 0.3074 0.022 Uiso 1 1 calc R . . . .
C2 C -0.0245(3) 0.0506(5) 0.2191(3) 0.0445(9) Uani 1 1 d . . . . .
H2A H 0.0391 -0.0196 0.1624 0.067 Uiso 1 1 calc GR . . . .
H2B H -0.0528 0.1392 0.1700 0.067 Uiso 1 1 calc GR . . . .
H2C H -0.1187 -0.0026 0.2419 0.067 Uiso 1 1 calc GR . . . .
C3 C -0.0070(3) 0.2235(4) 0.4379(3) 0.0326(6) Uani 1 1 d . . . . .
H3A H 0.0449 0.2255 0.5270 0.049 Uiso 1 1 calc GR . . . .
H3B H -0.1172 0.2003 0.4455 0.049 Uiso 1 1 calc GR . . . .
H3C H 0.0043 0.3237 0.4025 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.5062(3) -0.2875(3) 0.3420(2) 0.0148(4) Uani 1 1 d . . . . .
H4 H 0.5886 -0.2382 0.3019 0.018 Uiso 1 1 calc R . . . .
C5 C 0.3494(3) -0.5205(3) 0.3592(3) 0.0273(6) Uani 1 1 d . . . . .
H5A H 0.3129 -0.4625 0.4406 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.3867 -0.6210 0.3818 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.2639 -0.5343 0.2920 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.5665(4) -0.5172(3) 0.1936(3) 0.0274(6) Uani 1 1 d . . . . .
H6A H 0.6259 -0.6003 0.2300 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.6375 -0.4455 0.1566 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.4944 -0.5601 0.1220 0.041 Uiso 1 1 calc GR . . . .
N3 N -0.0329(9) -0.4301(9) 0.2561(8) 0.0599(19) Uani 0.5 1 d . . . A .
C7 C -0.0201(8) -0.4533(8) 0.1422(8) 0.0392(15) Uani 0.5 1 d . . . . .
C8 C -0.009(5) -0.496(7) -0.010(5) 0.041(5) Uani 0.5 1 d . . . A -1
H8A H -0.1019 -0.4608 -0.0573 0.061 Uiso 0.5 1 calc GR . . A -1
H8B H 0.0004 -0.6072 -0.0279 0.061 Uiso 0.5 1 calc GR . . A -1
H8C H 0.0827 -0.4461 -0.0433 0.061 Uiso 0.5 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3643(5) . ?
Re1 Cl1 2.3642(5) 2_657 ?
Re1 Cl2 2.3577(5) 2_657 ?
Re1 Cl2 2.3577(5) . ?
Re1 Cl3 2.3527(5) . ?
Re1 Cl3 2.3527(5) 2_657 ?
Cu1 O1 1.9609(16) . ?
Cu1 O1 1.9608(16) 2_656 ?
Cu1 O2 1.9450(16) 2_656 ?
Cu1 O2 1.9450(16) . ?
O1 C1 1.257(3) . ?
O2 C4 1.260(3) . ?
N1 C1 1.309(3) . ?
N1 C2 1.455(4) . ?
N1 C3 1.458(4) . ?
N2 C4 1.305(3) . ?
N2 C5 1.460(3) . ?
N2 C6 1.458(3) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N3 C7 1.121(10) . ?
C7 C8 1.51(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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_657 . ?
Cl2 Re1 Cl1 89.004(18) . 2_657 ?
Cl2 Re1 Cl1 90.996(18) . . ?
Cl2 Re1 Cl1 89.004(18) 2_657 . ?
Cl2 Re1 Cl1 90.996(18) 2_657 2_657 ?
Cl2 Re1 Cl2 180.0 . 2_657 ?
Cl3 Re1 Cl1 90.401(19) . 2_657 ?
Cl3 Re1 Cl1 89.600(19) . . ?
Cl3 Re1 Cl1 89.599(19) 2_657 2_657 ?
Cl3 Re1 Cl1 90.400(19) 2_657 . ?
Cl3 Re1 Cl2 89.71(2) 2_657 2_657 ?
Cl3 Re1 Cl2 89.71(2) . . ?
Cl3 Re1 Cl2 90.29(2) . 2_657 ?
Cl3 Re1 Cl2 90.29(2) 2_657 . ?
Cl3 Re1 Cl3 180.0 . 2_657 ?
O1 Cu1 O1 180.0 2_656 . ?
O2 Cu1 O1 90.96(7) . . ?
O2 Cu1 O1 89.04(7) . 2_656 ?
O2 Cu1 O1 89.04(7) 2_656 . ?
O2 Cu1 O1 90.96(7) 2_656 2_656 ?
O2 Cu1 O2 180.0 . 2_656 ?
C1 O1 Cu1 120.02(15) . . ?
C4 O2 Cu1 119.68(15) . . ?
C1 N1 C2 120.6(2) . . ?
C1 N1 C3 121.9(2) . . ?
C2 N1 C3 117.5(2) . . ?
C4 N2 C5 121.8(2) . . ?
C4 N2 C6 121.0(2) . . ?
C6 N2 C5 117.0(2) . . ?
O1 C1 N1 124.0(2) . . ?
O1 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 N2 123.6(2) . . ?
O2 C4 H4 118.2 . . ?
N2 C4 H4 118.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 176(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 C1 N1 -174.48(19) . . . . ?
Cu1 O2 C4 N2 171.04(18) . . . . ?
C2 N1 C1 O1 -178.6(3) . . . . ?
C3 N1 C1 O1 1.5(4) . . . . ?
C5 N2 C4 O2 1.0(4) . . . . ?
C6 N2 C4 O2 176.2(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 5 12 0.1181 -2.0000 5.0000 12.0000 0.0809 0.0376 -1.0068
-3 11 2 0.0753 -3.0000 11.0000 2.0000 -0.6963 0.1133 -0.6631
-2 9 -9 0.0876 -2.0000 9.0000 -9.0000 -0.9519 0.1189 0.1326
0 0 -14 0.1115 0.0000 0.0000 -14.0000 -0.5074 0.0843 0.8833
3 -10 -6 0.0836 3.0000 -10.0000 -6.0000 0.4834 -0.1004 0.8691
3 -11 6 0.0876 3.0000 -11.0000 6.0000 0.9862 -0.1614 0.1583
-12 2 -2 0.0722 -12.0000 2.0000 -2.0000 -0.2950 0.9863 -0.0729
9 -5 -6 0.0859 9.0000 -5.0000 -6.0000 0.1872 -0.6551 0.6903
12 -2 2 0.0675 12.0000 -2.0000 2.0000 0.2950 -0.9863 0.0729
6 4 11 0.1252 6.0000 4.0000 11.0000 0.1703 -0.6097 -0.8264
-5 -11 -1 0.0655 -5.0000 -11.0000 -1.0000 0.6747 0.5452 0.5291
7 6 -10 0.0801 7.0000 6.0000 -10.0000 -0.7193 -0.5888 0.4146
7 10 -4 0.0714 7.0000 10.0000 -4.0000 -0.7736 -0.6700 -0.1495
4 10 4 0.0881 4.0000 10.0000 4.0000 -0.5053 -0.4690 -0.6809
-11 2 4 0.0894 -11.0000 2.0000 4.0000 -0.0703 0.8671 -0.4426
-11 -2 -5 0.0777 -11.0000 -2.0000 -5.0000 -0.1249 0.9663 0.3108
12 1 1 0.0672 12.0000 1.0000 1.0000 0.0550 -1.0140 -0.0032
5 10 -7 0.0656 5.0000 10.0000 -7.0000 -0.8967 -0.4858 0.0220
-7 -5 10 0.1408 -7.0000 -5.0000 10.0000 0.6514 0.5775 -0.4610

_olex2_submission_special_instructions 'No special instructions were received'
