# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sjkc19hm01
_database_code_depnum_ccdc_archive 'CCDC 1970989'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H8 N3 O6 Re'
_chemical_formula_sum            'C14 H8 N3 O6 Re'
_chemical_formula_weight         500.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 N2 Cl2 Re H20 P F6'
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0671(4)
_cell_length_b                   15.9871(5)
_cell_length_c                   7.5731(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.415(3)
_cell_angle_gamma                90
_cell_volume                     1572.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12428
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.1680
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.17a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19869
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Cd/Te HPAD'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  69.00   0.50    1.00    --    7.96  77.00  37.00   92
  2  ω    -59.00  32.00   0.50    1.00    --    7.96 -77.00 -87.00  182
  3  ω     -5.00  41.00   0.50    1.00    --    7.96 -99.00  30.00   92
  4  ω    -68.00  23.00   0.50    1.00    --    7.96 -37.00 120.00  182
  5  ω     -4.00  41.00   0.50    1.00    --    7.96 -99.00   0.00   90
  6  ω     10.00  67.00   0.50    1.00    --    7.96  57.00-120.00  114
  7  ω     -5.00  20.00   0.50    1.00    --    7.96 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271402000
_diffrn_orient_matrix_UB_12      0.0339637000
_diffrn_orient_matrix_UB_13      0.0330147000
_diffrn_orient_matrix_UB_21      -0.0468313000
_diffrn_orient_matrix_UB_22      -0.0159939000
_diffrn_orient_matrix_UB_23      -0.0433560000
_diffrn_orient_matrix_UB_31      -0.0072961000
_diffrn_orient_matrix_UB_32      -0.0236422000
_diffrn_orient_matrix_UB_33      0.0769137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3382
_reflns_number_total             3893
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.010
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0969
_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:
 C5(H5), C4(H4), C10(H10), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.27326(2) 0.43334(2) 0.41928(2) 0.01555(9) Uani 1 1 d . . . . .
O12 O 0.1410(2) 0.50117(18) 0.4747(4) 0.0151(6) Uani 1 1 d . . . . .
O16 O 0.1914(3) 0.2591(2) 0.5008(6) 0.0380(10) Uani 1 1 d . . . . .
O18 O 0.3724(4) 0.4397(2) 0.8073(6) 0.0336(10) Uani 1 1 d . . . . .
O15 O 0.0879(3) 0.8864(2) 0.4471(5) 0.0343(9) Uani 1 1 d . . . . .
N20 N 0.1945(4) 0.43296(19) 0.1559(6) 0.0182(9) Uani 1 1 d . . . . .
O23 O 0.4698(3) 0.3537(2) 0.3057(6) 0.0382(10) Uani 1 1 d . . . . .
O14 O 0.2419(3) 0.8838(2) 0.3698(5) 0.0310(8) Uani 1 1 d . . . . .
N11 N 0.3087(3) 0.5624(2) 0.3572(5) 0.0150(8) Uani 1 1 d . . . . .
C24 C 0.3962(4) 0.3818(3) 0.3504(7) 0.0240(10) Uani 1 1 d . . . . .
N13 N 0.1659(3) 0.8473(2) 0.4128(5) 0.0210(8) Uani 1 1 d . . . . .
C21 C 0.1507(4) 0.4313(2) 0.0168(7) 0.0182(10) Uani 1 1 d . . . . .
C17 C 0.2226(4) 0.3237(3) 0.4690(7) 0.0240(10) Uani 1 1 d . . . . .
C3 C 0.1453(4) 0.5817(3) 0.4600(6) 0.0155(9) Uani 1 1 d . . . . .
C19 C 0.3372(4) 0.4384(3) 0.6610(8) 0.0203(10) Uani 1 1 d . . . . .
C2 C 0.2355(3) 0.6197(3) 0.3963(6) 0.0146(8) Uani 1 1 d . . . . .
C5 C 0.0779(4) 0.7210(3) 0.4830(6) 0.0185(9) Uani 1 1 d . . . . .
H5 H 0.024896 0.755663 0.511180 0.022 Uiso 1 1 calc R . . . .
C4 C 0.0677(3) 0.6359(3) 0.5022(6) 0.0166(9) Uani 1 1 d . . . . .
H4 H 0.008747 0.614278 0.543484 0.020 Uiso 1 1 calc R . . . .
C6 C 0.1641(3) 0.7569(2) 0.4234(6) 0.0145(8) Uani 1 1 d . . . . .
C10 C 0.3916(4) 0.5895(3) 0.2895(7) 0.0207(9) Uani 1 1 d . . . . .
H10 H 0.440519 0.550971 0.261159 0.025 Uiso 1 1 calc R . . . .
C7 C 0.2470(4) 0.7067(3) 0.3746(6) 0.0169(9) Uani 1 1 d . . . . .
C9 C 0.4079(4) 0.6750(3) 0.2591(6) 0.0230(10) Uani 1 1 d . . . . .
H9 H 0.466317 0.692283 0.209483 0.028 Uiso 1 1 calc R . . . .
C22 C 0.0957(5) 0.4263(3) -0.1586(7) 0.0263(12) Uani 1 1 d . . . . .
H22A H 0.130945 0.458855 -0.239550 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.027233 0.447793 -0.156190 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.092187 0.369075 -0.196887 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.3374(4) 0.7330(3) 0.3027(6) 0.0197(9) Uani 1 1 d . . . . .
H8 H 0.348911 0.789604 0.285052 0.024 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 O12 2.121(3) . ?
Re1 N20 2.140(5) . ?
Re1 N11 2.178(3) . ?
Re1 C24 1.929(5) . ?
Re1 C17 1.925(5) . ?
Re1 C19 1.927(6) . ?
O12 C3 1.294(5) . ?
O16 C17 1.146(6) . ?
O18 C19 1.151(7) . ?
O15 N13 1.247(5) . ?
N20 C21 1.141(7) . ?
O23 C24 1.145(6) . ?
O14 N13 1.226(5) . ?
N11 C2 1.380(6) . ?
N11 C10 1.322(6) . ?
N13 C6 1.448(5) . ?
C21 C22 1.440(8) . ?
C3 C2 1.456(6) . ?
C3 C4 1.397(6) . ?
C2 C7 1.410(6) . ?
C5 C4 1.377(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.429(6) . ?
C10 C9 1.406(6) . ?
C7 C8 1.419(6) . ?
C9 C8 1.372(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Re1 N20 82.42(14) . . ?
O12 Re1 N11 75.88(13) . . ?
N20 Re1 N11 83.87(14) . . ?
C24 Re1 O12 173.46(16) . . ?
C24 Re1 N20 94.30(19) . . ?
C24 Re1 N11 98.20(18) . . ?
C17 Re1 O12 96.96(16) . . ?
C17 Re1 N20 92.28(18) . . ?
C17 Re1 N11 172.24(18) . . ?
C17 Re1 C24 88.8(2) . . ?
C17 Re1 C19 88.5(2) . . ?
C19 Re1 O12 93.84(17) . . ?
C19 Re1 N20 176.24(17) . . ?
C19 Re1 N11 94.90(17) . . ?
C19 Re1 C24 89.4(2) . . ?
C3 O12 Re1 116.6(3) . . ?
C21 N20 Re1 178.2(4) . . ?
C2 N11 Re1 114.4(3) . . ?
C10 N11 Re1 126.7(3) . . ?
C10 N11 C2 118.9(4) . . ?
O23 C24 Re1 177.5(5) . . ?
O15 N13 C6 118.0(4) . . ?
O14 N13 O15 121.5(4) . . ?
O14 N13 C6 120.6(4) . . ?
N20 C21 C22 178.2(4) . . ?
O16 C17 Re1 178.7(5) . . ?
O12 C3 C2 119.2(4) . . ?
O12 C3 C4 123.9(4) . . ?
C4 C3 C2 116.9(4) . . ?
O18 C19 Re1 177.5(5) . . ?
N11 C2 C3 113.6(4) . . ?
N11 C2 C7 123.0(4) . . ?
C7 C2 C3 123.4(4) . . ?
C4 C5 C6 122.4(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C6 N13 116.8(4) . . ?
C5 C6 C7 121.3(4) . . ?
C7 C6 N13 121.9(4) . . ?
N11 C10 C9 121.8(4) . . ?
C2 C7 C6 115.5(4) . . ?
C2 C7 C8 116.1(4) . . ?
C8 C7 C6 128.3(4) . . ?
C8 C9 C10 119.9(4) . . ?
C9 C8 C7 120.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.940
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1970990'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_p-1                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?
RESPONSE: The synchrotron beamline is restricted to a single spindle axis
;
# Added during the CSD deposition process: Tuesday 10 December 2019 02:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H7 Cl2 N2 O3 Re'
_chemical_formula_sum            'C15 H7 Cl2 N2 O3 Re'
_chemical_formula_weight         520.33

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1930(16)
_cell_length_b                   8.6870(17)
_cell_length_c                   10.559(2)
_cell_angle_alpha                95.04(3)
_cell_angle_beta                 93.13(3)
_cell_angle_gamma                97.76(3)
_cell_volume                     740.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3590
_cell_measurement_theta_min      1.941
_cell_measurement_theta_max      31.675

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    8.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13499
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.941
_diffrn_reflns_theta_max         31.675
_diffrn_reflns_theta_full        25.244
_diffrn_measured_fraction_theta_max 0.719
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.719
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             3590
_reflns_number_gt                3395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+1.1149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0225(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3590
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.24008(2) 0.22313(2) 0.83241(2) 0.01571(9) Uani 1 1 d . . . . .
O1 O -0.0815(6) 0.2836(6) 0.9464(5) 0.0376(11) Uani 1 1 d . . . . .
C1 C 0.5951(6) 0.2172(6) 0.7151(5) 0.0191(9) Uani 1 1 d . . . . .
N1 N 0.4509(5) 0.1414(5) 0.7357(4) 0.0158(7) Uani 1 1 d . . . . .
O2 O 0.3574(5) 0.5685(5) 0.9135(4) 0.0299(8) Uani 1 1 d . . . . .
N2 N 0.1578(5) -0.0201(5) 0.7731(4) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.7215(6) 0.1510(6) 0.6560(5) 0.0197(9) Uani 1 1 d . . . . .
H2 H 0.823824 0.212417 0.644884 0.024 Uiso 1 1 calc R U . . .
Cl3 Cl 0.14209(13) 0.26266(13) 0.61345(10) 0.0168(2) Uani 1 1 d . . . . .
O3 O 0.3655(6) 0.1485(6) 1.0917(4) 0.0359(10) Uani 1 1 d . . . . .
C3 C 0.4243(5) -0.0149(5) 0.6946(4) 0.0158(8) Uani 1 1 d . . . . .
Cl4 Cl 0.63045(15) 0.41434(14) 0.75645(14) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.2691(5) -0.0996(5) 0.7134(4) 0.0157(8) Uani 1 1 d . . . . .
C6 C 0.0127(6) -0.0970(6) 0.7913(5) 0.0230(9) Uani 1 1 d . . . . .
H6 H -0.064534 -0.042841 0.834363 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0394(7) 0.2619(7) 0.9034(5) 0.0239(10) Uani 1 1 d . . . . .
C7 C 0.5423(6) -0.0907(6) 0.6336(4) 0.0172(8) Uani 1 1 d . . . . .
C9 C 0.3160(7) 0.4398(6) 0.8806(5) 0.0233(10) Uani 1 1 d . . . . .
C10 C 0.5051(7) -0.2540(6) 0.5931(5) 0.0220(10) Uani 1 1 d . . . . .
H10 H 0.586143 -0.306853 0.553874 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3559(7) -0.3337(6) 0.6103(5) 0.0223(10) Uani 1 1 d . . . . .
H11 H 0.332661 -0.441527 0.581452 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2325(6) -0.2582(6) 0.6712(5) 0.0203(9) Uani 1 1 d . . . . .
C13 C -0.0326(6) -0.2546(6) 0.7499(5) 0.0243(10) Uani 1 1 d . . . . .
H13 H -0.139578 -0.305205 0.763340 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0757(7) -0.3354(6) 0.6906(5) 0.0257(10) Uani 1 1 d . . . . .
H14 H 0.046060 -0.442977 0.662435 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3208(6) 0.1774(7) 0.9948(5) 0.0240(10) Uani 1 1 d . . . . .
C4 C 0.6933(6) -0.0046(6) 0.6145(4) 0.0193(9) Uani 1 1 d . . . . .
H4 H 0.775916 -0.053199 0.573293 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C15 1.898(5) . ?
Re1 C8 1.902(5) . ?
Re1 C9 1.916(6) . ?
Re1 N2 2.156(4) . ?
Re1 N1 2.220(4) . ?
Re1 Cl3 2.4736(12) . ?
O1 C8 1.144(7) . ?
C1 N1 1.311(6) . ?
C1 C2 1.400(7) . ?
C1 Cl4 1.711(5) . ?
N1 C3 1.373(6) . ?
O2 C9 1.141(7) . ?
N2 C6 1.315(7) . ?
N2 C5 1.365(6) . ?
C2 C4 1.369(7) . ?
C2 H2 0.9500 . ?
O3 C15 1.128(6) . ?
C3 C7 1.396(6) . ?
C3 C5 1.414(6) . ?
C5 C12 1.397(6) . ?
C6 C13 1.395(7) . ?
C6 H6 0.9500 . ?
C7 C4 1.391(7) . ?
C7 C10 1.432(7) . ?
C10 C11 1.350(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(7) . ?
C11 H11 0.9500 . ?
C12 C14 1.400(7) . ?
C13 C14 1.350(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4 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
C15 Re1 C8 89.2(2) . . ?
C15 Re1 C9 89.1(2) . . ?
C8 Re1 C9 85.9(2) . . ?
C15 Re1 N2 92.0(2) . . ?
C8 Re1 N2 95.3(2) . . ?
C9 Re1 N2 178.38(18) . . ?
C15 Re1 N1 93.04(19) . . ?
C8 Re1 N1 170.7(2) . . ?
C9 Re1 N1 103.2(2) . . ?
N2 Re1 N1 75.53(15) . . ?
C15 Re1 Cl3 175.32(16) . . ?
C8 Re1 Cl3 93.83(16) . . ?
C9 Re1 Cl3 94.69(16) . . ?
N2 Re1 Cl3 84.16(11) . . ?
N1 Re1 Cl3 83.38(11) . . ?
N1 C1 C2 125.1(5) . . ?
N1 C1 Cl4 118.2(4) . . ?
C2 C1 Cl4 116.6(4) . . ?
C1 N1 C3 116.3(4) . . ?
C1 N1 Re1 130.4(3) . . ?
C3 N1 Re1 113.3(3) . . ?
C6 N2 C5 118.2(4) . . ?
C6 N2 Re1 125.8(3) . . ?
C5 N2 Re1 116.0(3) . . ?
C4 C2 C1 118.1(5) . . ?
C4 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
N1 C3 C7 122.6(4) . . ?
N1 C3 C5 117.7(4) . . ?
C7 C3 C5 119.6(4) . . ?
N2 C5 C12 121.9(4) . . ?
N2 C5 C3 117.4(4) . . ?
C12 C5 C3 120.7(4) . . ?
N2 C6 C13 122.7(5) . . ?
N2 C6 H6 118.6 . . ?
C13 C6 H6 118.6 . . ?
O1 C8 Re1 179.2(6) . . ?
C4 C7 C3 118.7(4) . . ?
C4 C7 C10 122.0(4) . . ?
C3 C7 C10 119.3(4) . . ?
O2 C9 Re1 177.2(5) . . ?
C11 C10 C7 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C7 C10 H10 119.7 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C5 C12 C14 118.2(5) . . ?
C5 C12 C11 118.7(5) . . ?
C14 C12 C11 123.2(5) . . ?
C14 C13 C6 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C6 C13 H13 120.0 . . ?
C13 C14 C12 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C12 C14 H14 120.5 . . ?
O3 C15 Re1 178.5(5) . . ?
C2 C4 C7 119.1(4) . . ?
C2 C4 H4 120.4 . . ?
C7 C4 H4 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C3 -0.3(7) . . . . ?
Cl4 C1 N1 C3 176.4(3) . . . . ?
C2 C1 N1 Re1 177.8(4) . . . . ?
Cl4 C1 N1 Re1 -5.4(6) . . . . ?
N1 C1 C2 C4 0.8(7) . . . . ?
Cl4 C1 C2 C4 -176.0(4) . . . . ?
C1 N1 C3 C7 -0.3(6) . . . . ?
Re1 N1 C3 C7 -178.8(3) . . . . ?
C1 N1 C3 C5 -178.9(4) . . . . ?
Re1 N1 C3 C5 2.6(5) . . . . ?
C6 N2 C5 C12 0.3(6) . . . . ?
Re1 N2 C5 C12 179.3(3) . . . . ?
C6 N2 C5 C3 179.9(4) . . . . ?
Re1 N2 C5 C3 -1.0(5) . . . . ?
N1 C3 C5 N2 -1.1(6) . . . . ?
C7 C3 C5 N2 -179.8(4) . . . . ?
N1 C3 C5 C12 178.5(4) . . . . ?
C7 C3 C5 C12 -0.1(6) . . . . ?
C5 N2 C6 C13 -1.3(7) . . . . ?
Re1 N2 C6 C13 179.8(4) . . . . ?
N1 C3 C7 C4 0.5(6) . . . . ?
C5 C3 C7 C4 179.1(4) . . . . ?
N1 C3 C7 C10 -179.8(4) . . . . ?
C5 C3 C7 C10 -1.3(6) . . . . ?
C4 C7 C10 C11 -178.5(5) . . . . ?
C3 C7 C10 C11 1.9(7) . . . . ?
C7 C10 C11 C12 -1.2(8) . . . . ?
N2 C5 C12 C14 0.7(7) . . . . ?
C3 C5 C12 C14 -179.0(4) . . . . ?
N2 C5 C12 C11 -179.5(4) . . . . ?
C3 C5 C12 C11 0.8(7) . . . . ?
C10 C11 C12 C5 -0.2(7) . . . . ?
C10 C11 C12 C14 179.6(5) . . . . ?
N2 C6 C13 C14 1.3(8) . . . . ?
C6 C13 C14 C12 -0.3(8) . . . . ?
C5 C12 C14 C13 -0.6(7) . . . . ?
C11 C12 C14 C13 179.6(5) . . . . ?
C1 C2 C4 C7 -0.6(7) . . . . ?
C3 C7 C4 C2 -0.1(6) . . . . ?
C10 C7 C4 C2 -179.7(4) . . . . ?

_refine_diff_density_max         1.807
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.285

####################################################################### 
# 
# 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_re6
_database_code_depnum_ccdc_archive 'CCDC 1970993'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_re6                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.886 Why?
RESPONSE: The synchrotron beamline is restricted to a single spindle axis
;
# Added during the CSD deposition process: Tuesday 10 December 2019 02:22 AM
# end Validation Reply Form

_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H7 Cl F N2 O3 Re'
_chemical_formula_sum            'C13 H7 Cl F N2 O3 Re'
_chemical_formula_weight         479.86
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.9600(16)
_cell_length_b                   17.171(3)
_cell_length_c                   10.245(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.25(3)
_cell_angle_gamma                90
_cell_volume                     1382.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.007
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19995
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2728
_reflns_number_total             2754
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    ?
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0089(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.202
_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)+(0.0317P)²+5.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C1, C1A}
{C9, C9A}
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1A)
Uanis(C9) = Uanis(C9A)
4. Others
 Fixed Sof: H0AA(0.25) H0AB(0.75) H2A(0.75) H2B(0.25) F2(0.25) C1(0.75)
 C9(0.25) H9(0.75) F1(0.75) C1A(0.25) H1A(0.25) C9A(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C0AA(H0AA), C0AA(H0AB), C8(H8), C2(H2A), C2(H2B), C7(H7),
 C9(H9), C1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.76695(2) 0.33682(2) 0.26705(2) 0.01468(10) Uani 1 1 d . . . . .
Cl1 Cl 0.83974(14) 0.47637(6) 0.29599(11) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.6568(5) 0.3541(2) 0.4451(4) 0.0193(8) Uani 1 1 d . . . . .
O3 O 0.9080(5) 0.3259(2) 0.0057(4) 0.0295(9) Uani 1 1 d . . . . .
O2 O 0.6436(6) 0.1678(2) 0.2429(5) 0.0338(10) Uani 1 1 d . . . . .
N1 N 0.5101(5) 0.3844(2) 0.2007(4) 0.0182(8) Uani 1 1 d . . . . .
C12 C 0.6893(6) 0.2307(3) 0.2514(5) 0.0219(9) Uani 1 1 d . . . . .
O1 O 1.1191(5) 0.2844(2) 0.4050(4) 0.0294(8) Uani 1 1 d . . . . .
C13 C 0.8518(6) 0.3297(2) 0.1022(5) 0.0194(10) Uani 1 1 d . . . . .
C11 C 0.9870(6) 0.3034(3) 0.3521(5) 0.0212(10) Uani 1 1 d . . . . .
C4 C 0.2639(6) 0.4434(3) 0.2657(5) 0.0240(11) Uani 1 1 d . . . . .
H4 H 0.203313 0.457335 0.332620 0.029 Uiso 1 1 calc R . . . .
C3 C 0.1997(7) 0.4596(3) 0.1335(6) 0.0278(11) Uani 1 1 d . . . . .
H3 H 0.096120 0.485243 0.111694 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4994(5) 0.3880(2) 0.4336(4) 0.0144(8) Uani 1 1 d . . . . .
C5 C 0.4210(5) 0.4059(2) 0.2952(4) 0.0142(8) Uani 1 1 d . . . . .
C0AA C 0.6671(8) 0.3523(3) 0.6806(5) 0.0303(12) Uani 1 1 d . . . . .
H0AA H 0.725546 0.339338 0.763762 0.036 Uiso 0.25 1 calc R . P A 1
H0AB H 0.725546 0.339338 0.763762 0.036 Uiso 0.75 1 calc R . P B 2
C8 C 0.5098(6) 0.3871(3) 0.6672(5) 0.0232(10) Uani 1 1 d . . . . .
H8 H 0.460786 0.398728 0.741390 0.028 Uiso 1 1 calc R . . . .
C2 C 0.2892(6) 0.4376(3) 0.0360(5) 0.0252(11) Uani 1 1 d . . . . .
H2A H 0.248228 0.447339 -0.052723 0.030 Uiso 0.75 1 calc R . P C 1
H2B H 0.248228 0.447339 -0.052723 0.030 Uiso 0.25 1 calc R . P D 2
C7 C 0.4248(6) 0.4046(3) 0.5409(5) 0.0235(10) Uani 1 1 d . . . . .
H7 H 0.317559 0.427511 0.529968 0.028 Uiso 1 1 calc R . . . .
F2 F 0.8520(16) 0.2830(7) 0.5760(11) 0.028(3) Uani 0.25 1 d . . P E 2
C1 C 0.4439(6) 0.4001(3) 0.0754(5) 0.0229(10) Uani 0.75 1 d . . P F 1
C9 C 0.7367(8) 0.3370(3) 0.5681(6) 0.0292(13) Uani 0.25 1 d . . P G 1
H9 H 0.843659 0.313866 0.577609 0.035 Uiso 0.75 1 calc R . P G 1
F1 F 0.5340(5) 0.3811(3) -0.0149(4) 0.0311(9) Uani 0.75 1 d . . P F 1
C1A C 0.4439(6) 0.4001(3) 0.0754(5) 0.0229(10) Uani 0.25 1 d . . P F 2
H1A H 0.505504 0.384946 0.009909 0.027 Uiso 0.25 1 calc R . P F 2
C9A C 0.7367(8) 0.3370(3) 0.5681(6) 0.0292(13) Uani 0.75 1 d . . P E 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 2.4719(11) . ?
Re1 N2 2.167(5) . ?
Re1 N1 2.205(4) . ?
Re1 C12 1.922(5) . ?
Re1 C13 1.921(6) . ?
Re1 C11 1.914(5) . ?
N2 C6 1.370(6) . ?
N2 C9 1.349(6) . ?
N2 C9A 1.349(6) . ?
O3 C13 1.150(7) . ?
O2 C12 1.139(6) . ?
N1 C5 1.341(6) . ?
N1 C1 1.334(6) . ?
N1 C1A 1.334(6) . ?
O1 C11 1.150(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.396(7) . ?
C4 C5 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.370(8) . ?
C6 C5 1.486(6) . ?
C6 C7 1.361(7) . ?
C0AA H0AA 0.9300 . ?
C0AA H0AB 0.9300 . ?
C0AA C8 1.374(8) . ?
C0AA C9 1.382(9) . ?
C0AA C9A 1.382(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.394(7) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C2 C1 1.391(7) . ?
C2 C1A 1.391(7) . ?
C7 H7 0.9300 . ?
F2 C9A 1.298(13) . ?
C1 F1 1.300(7) . ?
C9 H9 0.9300 . ?
C1A H1A 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
N2 Re1 Cl1 83.42(11) . . ?
N2 Re1 N1 74.24(15) . . ?
N1 Re1 Cl1 82.29(10) . . ?
C12 Re1 Cl1 174.14(16) . . ?
C12 Re1 N2 91.80(19) . . ?
C12 Re1 N1 93.18(17) . . ?
C13 Re1 Cl1 93.33(13) . . ?
C13 Re1 N2 174.59(16) . . ?
C13 Re1 N1 101.08(18) . . ?
C13 Re1 C12 91.2(2) . . ?
C11 Re1 Cl1 93.22(13) . . ?
C11 Re1 N2 97.01(19) . . ?
C11 Re1 N1 170.51(18) . . ?
C11 Re1 C12 90.72(19) . . ?
C11 Re1 C13 87.5(2) . . ?
C6 N2 Re1 118.3(3) . . ?
C9 N2 Re1 124.2(4) . . ?
C9 N2 C6 117.4(5) . . ?
C9A N2 Re1 124.2(4) . . ?
C9A N2 C6 117.4(5) . . ?
C5 N1 Re1 116.8(3) . . ?
C1 N1 Re1 125.1(4) . . ?
C1 N1 C5 117.7(4) . . ?
C1A N1 Re1 125.1(4) . . ?
C1A N1 C5 117.7(4) . . ?
O2 C12 Re1 179.6(5) . . ?
O3 C13 Re1 177.7(4) . . ?
O1 C11 Re1 178.7(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.5(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
N2 C6 C5 114.1(4) . . ?
C7 C6 N2 122.1(4) . . ?
C7 C6 C5 123.8(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 116.2(4) . . ?
C4 C5 C6 121.7(4) . . ?
C8 C0AA H0AA 120.6 . . ?
C8 C0AA H0AB 120.6 . . ?
C8 C0AA C9 118.7(5) . . ?
C8 C0AA C9A 118.7(5) . . ?
C9 C0AA H0AA 120.6 . . ?
C9A C0AA H0AB 120.6 . . ?
C0AA C8 H8 120.5 . . ?
C0AA C8 C7 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C3 C2 H2A 121.5 . . ?
C3 C2 H2B 121.5 . . ?
C3 C2 C1 117.1(4) . . ?
C3 C2 C1A 117.1(4) . . ?
C1 C2 H2A 121.5 . . ?
C1A C2 H2B 121.5 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
N1 C1 C2 124.6(5) . . ?
F1 C1 N1 117.1(4) . . ?
F1 C1 C2 118.3(4) . . ?
N2 C9 C0AA 123.0(5) . . ?
N2 C9 H9 118.5 . . ?
C0AA C9 H9 118.5 . . ?
N1 C1A C2 124.6(5) . . ?
N1 C1A H1A 117.7 . . ?
C2 C1A H1A 117.7 . . ?
N2 C9A C0AA 123.0(5) . . ?
F2 C9A N2 115.8(7) . . ?
F2 C9A C0AA 117.3(7) . . ?

_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_re5
_database_code_depnum_ccdc_archive 'CCDC 1970991'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_re5                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.888 Why?
RESPONSE: The synchrotron beamline is restricted to a single spindle axis
;
# Added during the CSD deposition process: Tuesday 10 December 2019 02:22 AM
# end Validation Reply Form

_audit_creation_date             2018-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H7 Cl2 N2 O3 Re'
_chemical_formula_sum            ' C13 H7 Cl2 N2 O3 Re'
_chemical_formula_weight         496.3159
_chemical_melting_point          ?
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'
Re Re -1.0185 7.2310 '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'

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

_cell_length_a                   11.318(2)
_cell_length_b                   12.872(3)
_cell_length_c                   15.669(3)
_cell_angle_alpha                102.17(3)
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                102.50(3)
_cell_volume                     2120.8(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    31430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.677
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1295
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.868
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31430
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.868
_diffrn_radiation_wavelength     0.7108
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8326
_reflns_number_total             8464
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.531
_refine_diff_density_min         -2.672
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.114
_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)+(0.0285P)²+23.4685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C27(H27), C7(H7), C17(H17), C23(H23), C16(H16), C2(H2),
 C3(H3), C14(H14), C36(H36), C8(H8), C22(H22), C30(H30), C4(H4), C35(H35),
 C29(H29), C34(H34), C33(H33), C21(H21), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Re2 Re 0.47695(2) 0.44124(2) 0.24742(2) 0.01639(9) Uani 1 1 d . . . . .
Re3 Re 0.14589(2) 0.91847(2) 0.12192(2) 0.01705(9) Uani 1 1 d . . . . .
Re1 Re 0.91085(2) 0.24041(2) 0.37520(2) 0.01638(9) Uani 1 1 d . . . . .
Cl3 Cl 0.50855(14) 0.63398(12) 0.23265(12) 0.0198(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85215(14) 0.04123(12) 0.37246(12) 0.0199(3) Uani 1 1 d . . . . .
Cl5 Cl 0.12199(14) 0.73099(12) 0.14754(12) 0.0205(3) Uani 1 1 d . . . . .
Cl2 Cl 0.95304(15) 0.45237(16) 0.15866(14) 0.0306(4) Uani 1 1 d . . . . .
Cl0 Cl 0.45827(15) 0.30129(15) 0.47818(14) 0.0282(4) Uani 1 1 d . . . . .
Cl4 Cl 0.59472(16) 0.88628(14) 0.00594(14) 0.0287(4) Uani 1 1 d . . . . .
N2 N 0.7907(5) 0.2573(4) 0.4707(4) 0.0187(12) Uani 1 1 d . . . . .
C25 C 0.4520(6) 0.2894(6) 0.2475(5) 0.0242(15) Uani 1 1 d . . . . .
O5 O 0.4369(5) 0.1989(4) 0.2491(4) 0.0276(12) Uani 1 1 d . . . . .
C12 C 0.9566(7) 0.3959(6) 0.3845(5) 0.0256(15) Uani 1 1 d . . . . .
O8 O 0.1954(5) 1.1506(4) 0.0928(4) 0.0260(11) Uani 1 1 d . . . . .
O6 O 0.2796(5) 0.4516(5) 0.3595(4) 0.0322(13) Uani 1 1 d . . . . .
O2 O 0.9814(6) 0.4876(4) 0.3896(4) 0.0386(15) Uani 1 1 d . . . . .
N5 N 0.3415(5) 0.9227(4) 0.1451(4) 0.0197(12) Uani 1 1 d . . . . .
N1 N 1.0270(5) 0.2560(4) 0.5059(4) 0.0166(11) Uani 1 1 d . . . . .
N3 N 0.5985(5) 0.4265(4) 0.1537(5) 0.0224(12) Uani 1 1 d . . . . .
C38 C 0.1761(6) 1.0642(6) 0.1046(5) 0.0209(14) Uani 1 1 d . . . . .
O4 O 0.6775(5) 0.5002(4) 0.4223(4) 0.0299(12) Uani 1 1 d . . . . .
O9 O -0.1219(5) 0.9266(5) 0.1274(4) 0.0348(13) Uani 1 1 d . . . . .
N4 N 0.3556(5) 0.4008(4) 0.1140(4) 0.0172(11) Uani 1 1 d . . . . .
C24 C 0.6020(6) 0.4798(6) 0.3577(6) 0.0250(16) Uani 1 1 d . . . . .
O1 O 1.1104(5) 0.2144(5) 0.2676(4) 0.0346(13) Uani 1 1 d . . . . .
O3 O 0.7176(5) 0.2047(5) 0.2001(4) 0.0304(12) Uani 1 1 d . . . . .
C26 C 0.3538(6) 0.4493(5) 0.3176(5) 0.0241(15) Uani 1 1 d . . . . .
O7 O 0.0787(5) 0.8268(4) -0.0833(4) 0.0282(11) Uani 1 1 d . . . . .
C6 C 0.8414(6) 0.2636(5) 0.5555(5) 0.0182(13) Uani 1 1 d . . . . .
N6 N 0.2137(5) 0.9699(4) 0.2673(4) 0.0207(12) Uani 1 1 d . . . . .
C5 C 0.9716(6) 0.2588(5) 0.5763(5) 0.0186(13) Uani 1 1 d . . . . .
C10 C 0.6740(6) 0.2651(5) 0.4468(5) 0.0209(14) Uani 1 1 d . . . . .
H10 H 0.6394 0.2592 0.3871 0.025 Uiso 1 1 calc R . . . .
C39 C -0.0238(6) 0.9221(6) 0.1224(5) 0.0217(14) Uani 1 1 d . . . . .
C1 C 1.1473(6) 0.2538(6) 0.5196(5) 0.0246(15) Uani 1 1 d . . . . .
H1 H 1.1858 0.2529 0.4718 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7909(6) 0.2179(5) 0.2648(6) 0.0242(15) Uani 1 1 d . . . . .
C27 C 0.3998(6) 0.9012(5) 0.0780(5) 0.0216(14) Uani 1 1 d . . . . .
H27 H 0.3546 0.8803 0.0189 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6050(6) 0.2819(5) 0.5106(5) 0.0230(15) Uani 1 1 d . . . . .
C7 C 0.7719(6) 0.2762(5) 0.6216(5) 0.0189(13) Uani 1 1 d . . . . .
H7 H 0.8067 0.2782 0.6804 0.023 Uiso 1 1 calc R . . . .
C11 C 1.0342(6) 0.2235(6) 0.3063(5) 0.0205(13) Uani 1 1 d . . . . .
C31 C 0.4069(6) 0.9524(5) 0.2315(5) 0.0195(14) Uani 1 1 d . . . . .
C17 C 0.6129(7) 0.3717(5) 0.0022(5) 0.0231(14) Uani 1 1 d . . . . .
H17 H 0.5736 0.3470 -0.0584 0.028 Uiso 1 1 calc R . . . .
C23 C 0.2321(6) 0.3936(5) 0.0991(5) 0.0219(14) Uani 1 1 d . . . . .
H23 H 0.1964 0.4089 0.1479 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7396(6) 0.3872(5) 0.0285(5) 0.0217(14) Uani 1 1 d . . . . .
H16 H 0.7867 0.3725 -0.0134 0.026 Uiso 1 1 calc R . . . .
C37 C 0.1010(6) 0.8608(6) -0.0076(6) 0.0235(16) Uani 1 1 d . . . . .
C15 C 0.7944(6) 0.4253(5) 0.1192(6) 0.0230(15) Uani 1 1 d . . . . .
C2 C 1.2156(6) 0.2529(6) 0.6006(5) 0.0218(14) Uani 1 1 d . . . . .
H2 H 1.2983 0.2509 0.6072 0.026 Uiso 1 1 calc R . . . .
C3 C 1.1582(7) 0.2550(6) 0.6727(5) 0.0255(15) Uani 1 1 d . . . . .
H3 H 1.2018 0.2539 0.7284 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7216(6) 0.4440(5) 0.1812(5) 0.0222(14) Uani 1 1 d . . . . .
H14 H 0.7588 0.4688 0.2422 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5433(6) 0.3931(5) 0.0661(5) 0.0183(13) Uani 1 1 d . . . . .
C36 C 0.1412(6) 0.9877(6) 0.3254(5) 0.0233(14) Uani 1 1 d . . . . .
H36 H 0.0586 0.9844 0.3026 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6529(6) 0.2856(6) 0.5992(5) 0.0223(14) Uani 1 1 d . . . . .
H8 H 0.6057 0.2941 0.6420 0.027 Uiso 1 1 calc R . . . .
C28 C 0.5282(6) 0.9099(5) 0.0963(6) 0.0253(16) Uani 1 1 d . . . . .
C22 C 0.1582(6) 0.3645(5) 0.0140(5) 0.0228(14) Uani 1 1 d . . . . .
H22 H 0.0737 0.3599 0.0052 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3347(6) 0.9760(5) 0.2999(5) 0.0224(14) Uani 1 1 d . . . . .
C19 C 0.4076(6) 0.3808(5) 0.0439(5) 0.0182(13) Uani 1 1 d . . . . .
C30 C 0.5346(6) 0.9594(6) 0.2519(6) 0.0268(16) Uani 1 1 d . . . . .
H30 H 0.5787 0.9779 0.3112 0.032 Uiso 1 1 calc R . . . .
C4 C 1.0349(6) 0.2589(6) 0.6597(5) 0.0231(14) Uani 1 1 d . . . . .
H4 H 0.9952 0.2614 0.7071 0.028 Uiso 1 1 calc R . . . .
C35 C 0.1829(7) 1.0106(6) 0.4169(5) 0.0242(15) Uani 1 1 d . . . . .
H35 H 0.1286 1.0205 0.4544 0.029 Uiso 1 1 calc R . . . .
C29 C 0.5939(6) 0.9385(6) 0.1822(6) 0.0284(17) Uani 1 1 d . . . . .
H29 H 0.6788 0.9441 0.1946 0.034 Uiso 1 1 calc R . . . .
C34 C 0.3076(7) 1.0187(6) 0.4532(6) 0.0336(19) Uani 1 1 d . . . . .
H34 H 0.3390 1.0347 0.5148 0.040 Uiso 1 1 calc R . . . .
C33 C 0.3836(7) 1.0014(6) 0.3914(6) 0.0276(16) Uani 1 1 d . . . . .
H33 H 0.4674 1.0072 0.4124 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2115(6) 0.3422(6) -0.0578(6) 0.0251(15) Uani 1 1 d . . . . .
H21 H 0.1629 0.3211 -0.1160 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3375(7) 0.3513(5) -0.0432(5) 0.0243(15) Uani 1 1 d . . . . .
H20 H 0.3749 0.3377 -0.0914 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
Re2 Cl3 2.4946(16) . ?
Re2 C25 1.913(7) . ?
Re2 N3 2.185(6) . ?
Re2 N4 2.183(6) . ?
Re2 C24 1.930(8) . ?
Re2 C26 1.926(8) . ?
Re3 Cl5 2.4942(16) . ?
Re3 N5 2.168(5) . ?
Re3 C38 1.918(7) . ?
Re3 N6 2.182(6) . ?
Re3 C39 1.933(6) . ?
Re3 C37 1.942(9) . ?
Re1 Cl1 2.4946(16) . ?
Re1 N2 2.198(5) . ?
Re1 C12 1.923(7) . ?
Re1 N1 2.178(6) . ?
Re1 C13 1.930(8) . ?
Re1 C11 1.927(7) . ?
Cl2 C15 1.727(7) . ?
Cl0 C9 1.738(7) . ?
Cl4 C28 1.717(8) . ?
N2 C6 1.331(10) . ?
N2 C10 1.341(8) . ?
C25 O5 1.147(9) . ?
C12 O2 1.134(9) . ?
O8 C38 1.146(8) . ?
O6 C26 1.154(9) . ?
N5 C27 1.347(9) . ?
N5 C31 1.356(9) . ?
N1 C5 1.357(9) . ?
N1 C1 1.348(8) . ?
N3 C14 1.339(8) . ?
N3 C18 1.341(10) . ?
O4 C24 1.148(9) . ?
O9 C39 1.139(8) . ?
N4 C23 1.356(8) . ?
N4 C19 1.337(9) . ?
O1 C11 1.149(9) . ?
O3 C13 1.150(10) . ?
O7 C37 1.137(10) . ?
C6 C5 1.471(9) . ?
C6 C7 1.409(9) . ?
N6 C36 1.344(9) . ?
N6 C32 1.354(9) . ?
C5 C4 1.377(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(9) . ?
C9 C8 1.387(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(9) . ?
C31 C32 1.478(10) . ?
C31 C30 1.403(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(10) . ?
C17 C18 1.395(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.374(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(11) . ?
C15 C14 1.395(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C14 H14 0.9300 . ?
C18 C19 1.481(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.376(11) . ?
C8 H8 0.9300 . ?
C28 C29 1.352(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(11) . ?
C32 C33 1.385(11) . ?
C19 C20 1.384(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(11) . ?
C4 H4 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.400(10) . ?
C29 H29 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.417(12) . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.380(10) . ?
C20 H20 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
C25 Re2 Cl3 174.9(2) . . ?
C25 Re2 N3 91.7(3) . . ?
C25 Re2 N4 92.4(3) . . ?
C25 Re2 C24 89.1(3) . . ?
C25 Re2 C26 88.2(3) . . ?
N3 Re2 Cl3 84.30(15) . . ?
N4 Re2 Cl3 83.46(15) . . ?
N4 Re2 N3 74.4(2) . . ?
C24 Re2 Cl3 94.7(2) . . ?
C24 Re2 N3 98.2(3) . . ?
C24 Re2 N4 172.5(3) . . ?
C26 Re2 Cl3 95.4(2) . . ?
C26 Re2 N3 173.2(3) . . ?
C26 Re2 N4 98.8(3) . . ?
C26 Re2 C24 88.6(3) . . ?
N5 Re3 Cl5 83.42(15) . . ?
N5 Re3 N6 74.8(2) . . ?
C38 Re3 Cl5 176.15(19) . . ?
C38 Re3 N5 92.8(2) . . ?
C38 Re3 N6 96.0(3) . . ?
C38 Re3 C39 88.3(3) . . ?
C38 Re3 C37 88.4(3) . . ?
N6 Re3 Cl5 82.54(15) . . ?
C39 Re3 Cl5 95.4(2) . . ?
C39 Re3 N5 170.6(3) . . ?
C39 Re3 N6 95.8(3) . . ?
C39 Re3 C37 90.4(3) . . ?
C37 Re3 Cl5 92.7(2) . . ?
C37 Re3 N5 98.9(2) . . ?
C37 Re3 N6 172.4(2) . . ?
N2 Re1 Cl1 84.46(14) . . ?
C12 Re1 Cl1 176.7(2) . . ?
C12 Re1 N2 93.0(3) . . ?
C12 Re1 N1 94.1(3) . . ?
C12 Re1 C13 89.8(3) . . ?
C12 Re1 C11 88.9(3) . . ?
N1 Re1 Cl1 83.27(15) . . ?
N1 Re1 N2 74.2(2) . . ?
C13 Re1 Cl1 92.6(2) . . ?
C13 Re1 N2 99.7(3) . . ?
C13 Re1 N1 172.9(2) . . ?
C11 Re1 Cl1 93.3(2) . . ?
C11 Re1 N2 171.3(3) . . ?
C11 Re1 N1 97.2(3) . . ?
C11 Re1 C13 88.8(3) . . ?
C6 N2 Re1 116.4(4) . . ?
C6 N2 C10 121.0(6) . . ?
C10 N2 Re1 122.6(5) . . ?
O5 C25 Re2 178.8(7) . . ?
O2 C12 Re1 178.8(7) . . ?
C27 N5 Re3 122.8(5) . . ?
C27 N5 C31 119.7(6) . . ?
C31 N5 Re3 117.4(4) . . ?
C5 N1 Re1 117.5(4) . . ?
C1 N1 Re1 124.1(5) . . ?
C1 N1 C5 118.1(6) . . ?
C14 N3 Re2 122.4(5) . . ?
C14 N3 C18 120.7(6) . . ?
C18 N3 Re2 116.8(4) . . ?
O8 C38 Re3 178.6(7) . . ?
C23 N4 Re2 123.8(5) . . ?
C19 N4 Re2 117.1(4) . . ?
C19 N4 C23 119.1(6) . . ?
O4 C24 Re2 178.0(6) . . ?
O6 C26 Re2 178.4(6) . . ?
N2 C6 C5 117.3(6) . . ?
N2 C6 C7 120.3(6) . . ?
C7 C6 C5 122.4(6) . . ?
C36 N6 Re3 124.0(5) . . ?
C36 N6 C32 118.9(7) . . ?
C32 N6 Re3 117.0(5) . . ?
N1 C5 C6 114.3(6) . . ?
N1 C5 C4 121.7(6) . . ?
C4 C5 C6 124.0(6) . . ?
N2 C10 H10 119.9 . . ?
N2 C10 C9 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
O9 C39 Re3 176.4(7) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(7) . . ?
C2 C1 H1 118.3 . . ?
O3 C13 Re1 178.5(7) . . ?
N5 C27 H27 119.6 . . ?
N5 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C10 C9 Cl0 118.7(6) . . ?
C10 C9 C8 120.7(6) . . ?
C8 C9 Cl0 120.6(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
O1 C11 Re1 177.9(7) . . ?
N5 C31 C32 115.4(6) . . ?
N5 C31 C30 120.8(7) . . ?
C30 C31 C32 123.8(7) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
N4 C23 H23 119.0 . . ?
N4 C23 C22 122.0(7) . . ?
C22 C23 H23 119.0 . . ?
C17 C16 H16 121.0 . . ?
C17 C16 C15 118.0(7) . . ?
C15 C16 H16 121.0 . . ?
O7 C37 Re3 177.7(6) . . ?
C16 C15 Cl2 121.6(5) . . ?
C16 C15 C14 120.1(6) . . ?
C14 C15 Cl2 118.3(6) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
N3 C14 C15 120.5(7) . . ?
N3 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N3 C18 C17 120.4(6) . . ?
N3 C18 C19 115.7(6) . . ?
C17 C18 C19 124.0(6) . . ?
N6 C36 H36 118.3 . . ?
N6 C36 C35 123.3(7) . . ?
C35 C36 H36 118.3 . . ?
C9 C8 H8 121.1 . . ?
C7 C8 C9 117.9(6) . . ?
C7 C8 H8 121.1 . . ?
C27 C28 Cl4 117.2(6) . . ?
C29 C28 Cl4 123.0(5) . . ?
C29 C28 C27 119.8(7) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 H22 120.6 . . ?
N6 C32 C31 115.3(7) . . ?
N6 C32 C33 120.9(7) . . ?
C33 C32 C31 123.8(6) . . ?
N4 C19 C18 115.7(6) . . ?
N4 C19 C20 121.3(6) . . ?
C20 C19 C18 123.0(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 119.0(7) . . ?
C29 C30 H30 120.5 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.5(7) . . ?
C34 C35 H35 120.2 . . ?
C28 C29 C30 119.9(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C35 C34 H34 121.7 . . ?
C35 C34 C33 116.6(8) . . ?
C33 C34 H34 121.7 . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20 120.4 . . ?

_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_p21_c_a
_database_code_depnum_ccdc_archive 'CCDC 1970992'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT057_p21_c_a             
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       2.15 Do !
RESPONSE: collected at a synchrotron
;
_vrf_PLAT029_p21_c_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.949 Why?
RESPONSE: The synchrotron beamline is restricted to a single spindle axis
;
# Added during the CSD deposition process: Tuesday 10 December 2019 02:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H7 Cl2 N2 O3 Re'
_chemical_formula_sum            'C13 H7 Cl2 N2 O3 Re'
_chemical_formula_weight         496.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -0.9558 7.3137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.655(3)
_cell_length_b                   10.996(2)
_cell_length_c                   9.0920(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.76(3)
_cell_angle_gamma                90
_cell_volume                     1395.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3218
_cell_measurement_theta_min      1.459
_cell_measurement_theta_max      28.270

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    9.032
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22464
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.459
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_full        25.244
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             3218
_reflns_number_gt                2948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+24.6004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0103(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3218
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.29230(3) 0.55902(3) 0.32470(5) 0.0337(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1286(2) 0.6864(3) -0.0071(4) 0.0582(8) Uani 1 1 d . . . . .
Cl2 Cl 0.15548(17) 0.5279(2) 0.4240(3) 0.0368(5) Uani 1 1 d . . . . .
O1 O 0.4506(6) 0.5877(7) 0.1760(11) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.4322(6) 0.6306(8) 0.6372(10) 0.0492(19) Uani 1 1 d . . . . .
O3 O 0.2647(8) 0.8331(7) 0.2840(12) 0.061(2) Uani 1 1 d . . . . .
N1 N 0.1920(6) 0.4746(8) 0.1176(11) 0.0357(17) Uani 1 1 d . . . . .
N2 N 0.3140(6) 0.3657(7) 0.3577(9) 0.0308(16) Uani 1 1 d . . . . .
C1 C 0.1905(7) 0.3520(9) 0.1164(13) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.1310(8) 0.5287(10) -0.0040(13) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.0686(9) 0.4708(12) -0.1255(14) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.029033 0.514739 -0.207835 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0651(8) 0.3472(12) -0.1240(14) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.022673 0.304733 -0.204599 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1270(7) 0.2857(11) 0.0017(12) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.125310 0.201339 0.007604 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2603(7) 0.2915(8) 0.2488(12) 0.0322(19) Uani 1 1 d . . . . .
C7 C 0.3808(7) 0.3160(9) 0.4782(14) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.418340 0.367130 0.554181 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3957(7) 0.1935(9) 0.4937(13) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.442748 0.162546 0.578902 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3405(8) 0.1155(9) 0.3821(13) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.349651 0.031829 0.390887 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2724(7) 0.1646(9) 0.2589(13) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.234203 0.114463 0.182148 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3938(8) 0.5765(8) 0.2325(13) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.3790(8) 0.6046(9) 0.5194(13) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.2722(8) 0.7304(11) 0.2976(13) 0.043(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C12 1.904(12) . ?
Re1 C13 1.912(12) . ?
Re1 C11 1.927(11) . ?
Re1 N2 2.157(8) . ?
Re1 N1 2.209(9) . ?
Re1 Cl2 2.461(3) . ?
Cl1 C2 1.734(11) . ?
O1 C11 1.111(13) . ?
O2 C12 1.152(14) . ?
O3 C13 1.138(14) . ?
N1 C2 1.331(14) . ?
N1 C1 1.348(13) . ?
N2 C6 1.338(13) . ?
N2 C7 1.342(14) . ?
C1 C5 1.376(14) . ?
C1 C6 1.479(15) . ?
C2 C3 1.359(16) . ?
C3 C4 1.360(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.406(13) . ?
C7 C8 1.365(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(16) . ?
C9 H9 0.9300 . ?
C10 H10 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
C12 Re1 C13 83.9(5) . . ?
C12 Re1 C11 89.7(5) . . ?
C13 Re1 C11 87.4(4) . . ?
C12 Re1 N2 95.9(4) . . ?
C13 Re1 N2 179.2(4) . . ?
C11 Re1 N2 93.3(3) . . ?
C12 Re1 N1 170.0(4) . . ?
C13 Re1 N1 105.6(4) . . ?
C11 Re1 N1 94.1(4) . . ?
N2 Re1 N1 74.7(3) . . ?
C12 Re1 Cl2 94.7(3) . . ?
C13 Re1 Cl2 94.2(3) . . ?
C11 Re1 Cl2 175.5(3) . . ?
N2 Re1 Cl2 85.1(2) . . ?
N1 Re1 Cl2 81.4(2) . . ?
C2 N1 C1 115.8(9) . . ?
C2 N1 Re1 128.6(7) . . ?
C1 N1 Re1 115.6(7) . . ?
C6 N2 C7 118.2(9) . . ?
C6 N2 Re1 118.0(7) . . ?
C7 N2 Re1 123.7(7) . . ?
N1 C1 C5 122.8(11) . . ?
N1 C1 C6 116.0(9) . . ?
C5 C1 C6 121.2(10) . . ?
N1 C2 C3 125.5(11) . . ?
N1 C2 Cl1 117.7(8) . . ?
C3 C2 Cl1 116.7(9) . . ?
C2 C3 C4 118.5(11) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 118.4(11) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C1 C5 C4 118.9(11) . . ?
C1 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C10 121.6(10) . . ?
N2 C6 C1 115.6(8) . . ?
C10 C6 C1 122.8(9) . . ?
N2 C7 C8 122.7(10) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 119.7(11) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.3(10) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C6 119.5(10) . . ?
C9 C10 H10 120.3 . . ?
C6 C10 H10 120.3 . . ?
O1 C11 Re1 178.2(10) . . ?
O2 C12 Re1 178.9(10) . . ?
O3 C13 Re1 176.8(11) . . ?

_refine_diff_density_max         2.565
_refine_diff_density_min         -2.882
_refine_diff_density_rms         0.248

