# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1955911'
loop_
_audit_author_name
_audit_author_address
'Oscar Piro'
;National University of La Plata
Argentina
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'{1-[(2-chlorophenyl)-diphenyl-methyl]imidazole}1,10-phenanthroline fac-tricarbonyl rhenium(I) hexafluorophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H25 Cl F6 N4 O3 P Re'
_chemical_formula_weight         940.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.2076(6)
_cell_length_b                   11.9631(3)
_cell_length_c                   32.4823(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.958(4)
_cell_angle_gamma                90
_cell_volume                     7211.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8972
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      28.4390
_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             3680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    3.563
_shelx_estimated_absorpt_T_min   0.284
_shelx_estimated_absorpt_T_max   0.630
_exptl_absorpt_correction_T_min  0.72715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.833
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            36391
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14104
_reflns_number_gt                10770
_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_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0158P)²+18.1657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14104
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: Probably due to the shadow cast by the beam-stops of the duo 
wavelength diffractometer
;
# end Validation Reply Form 
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
C11 C 0.6082(3) 0.5673(4) 0.24671(18) 0.0346(12) Uani 1 1 d . . . . .
C11A C 0.5983(3) 0.6092(5) 0.08922(18) 0.0450(15) Uani 1 1 d . . . . .
H11A H 0.5887 0.6846 0.0918 0.054 Uiso 1 1 calc R U . . .
C11B C 0.6061(3) 0.5598(5) 0.05340(18) 0.0435(14) Uani 1 1 d . . . . .
H11B H 0.6031 0.5944 0.0274 0.052 Uiso 1 1 calc R U . . .
C11C C 0.6192(3) 0.4364(5) 0.10394(17) 0.0380(13) Uani 1 1 d . . . . .
H11C H 0.6269 0.3685 0.1184 0.046 Uiso 1 1 calc R U . . .
C11D C 0.6336(3) 0.3561(5) 0.03452(18) 0.0435(15) Uani 1 1 d . . . . .
C11E C 0.5651(4) 0.2846(5) 0.02013(19) 0.0465(15) Uani 1 1 d . . . . .
C11F C 0.5579(4) 0.2146(5) -0.0150(2) 0.065(2) Uani 1 1 d . . . . .
H11F H 0.5937 0.2146 -0.0296 0.077 Uiso 1 1 calc R U . . .
C11G C 0.4992(5) 0.1455(6) -0.0286(3) 0.082(3) Uani 1 1 d . . . . .
H11G H 0.4961 0.0989 -0.0519 0.098 Uiso 1 1 calc R U . . .
C11H C 0.4456(5) 0.1450(6) -0.0080(3) 0.077(2) Uani 1 1 d . . . . .
H11H H 0.4056 0.0990 -0.0175 0.093 Uiso 1 1 calc R U . . .
C11I C 0.4510(4) 0.2130(6) 0.0267(3) 0.069(2) Uani 1 1 d . . . . .
H11I H 0.4150 0.2125 0.0412 0.083 Uiso 1 1 calc R U . . .
C11J C 0.5101(4) 0.2822(5) 0.0402(2) 0.0515(16) Uani 1 1 d . . . . .
H11J H 0.5128 0.3285 0.0636 0.062 Uiso 1 1 calc R U . . .
C11K C 0.6522(3) 0.4073(5) -0.00455(18) 0.0436(14) Uani 1 1 d . . . . .
C11L C 0.7207(4) 0.4016(5) -0.01094(19) 0.0509(16) Uani 1 1 d . . . . .
H11L H 0.7576 0.3671 0.0093 0.061 Uiso 1 1 calc R U . . .
C11M C 0.7347(4) 0.4470(6) -0.0474(2) 0.068(2) Uani 1 1 d . . . . .
H11M H 0.7808 0.4429 -0.0514 0.081 Uiso 1 1 calc R U . . .
C11N C 0.6802(5) 0.4979(6) -0.0775(2) 0.074(2) Uani 1 1 d . . . . .
H11N H 0.6898 0.5293 -0.1017 0.089 Uiso 1 1 calc R U . . .
C11O C 0.6127(4) 0.5025(6) -0.0720(2) 0.066(2) Uani 1 1 d . . . . .
H11O H 0.5759 0.5361 -0.0926 0.079 Uiso 1 1 calc R U . . .
C11P C 0.5984(4) 0.4578(5) -0.03615(18) 0.0520(16) Uani 1 1 d . . . . .
H11P H 0.5518 0.4614 -0.0329 0.062 Uiso 1 1 calc R U . . .
C11Q C 0.6964(4) 0.2867(6) 0.06313(19) 0.0524(17) Uani 1 1 d . . . . .
C11R C 0.6900(4) 0.1719(6) 0.0664(2) 0.069(2) Uani 1 1 d . . . . .
H11R H 0.6483 0.1372 0.0507 0.083 Uiso 1 1 calc R U . . .
C11S C 0.7434(6) 0.1070(8) 0.0922(3) 0.098(4) Uani 1 1 d . . . . .
H11S H 0.7371 0.0302 0.0937 0.118 Uiso 1 1 calc R U . . .
C11T C 0.8058(6) 0.1562(11) 0.1155(3) 0.110(5) Uani 1 1 d . . . . .
H11T H 0.8424 0.1128 0.1324 0.132 Uiso 1 1 calc R U . . .
C11U C 0.8135(5) 0.2679(10) 0.1137(2) 0.091(3) Uani 1 1 d . . . . .
H11U H 0.8552 0.3017 0.1300 0.110 Uiso 1 1 calc R U . . .
C12 C 0.5333(3) 0.4444(4) 0.18411(18) 0.0391(13) Uani 1 1 d . . . . .
C11V C 0.7598(4) 0.3334(7) 0.0878(2) 0.065(2) Uani 1 1 d . . . . .
C12A C 0.7048(3) 0.3426(4) 0.20905(17) 0.0349(13) Uani 1 1 d . . . . .
H12A H 0.6631 0.3047 0.2102 0.042 Uiso 1 1 calc R U . . .
C12B C 0.7693(3) 0.2833(4) 0.21586(18) 0.0404(14) Uani 1 1 d . . . . .
H12B H 0.7698 0.2068 0.2209 0.049 Uiso 1 1 calc R U . . .
C12C C 0.8315(3) 0.3369(5) 0.21515(18) 0.0436(15) Uani 1 1 d . . . . .
H12C H 0.8745 0.2974 0.2198 0.052 Uiso 1 1 calc R U . . .
C12D C 0.8302(3) 0.4523(4) 0.20730(18) 0.0377(13) Uani 1 1 d . . . . .
C12E C 0.8920(3) 0.5152(6) 0.2045(2) 0.0509(16) Uani 1 1 d . . . . .
H12E H 0.9360 0.4789 0.2080 0.061 Uiso 1 1 calc R U . . .
C12F C 0.8878(3) 0.6254(5) 0.1969(2) 0.0504(16) Uani 1 1 d . . . . .
H12F H 0.9291 0.6647 0.1958 0.061 Uiso 1 1 calc R U . . .
C12G C 0.8207(3) 0.6838(5) 0.19062(19) 0.0411(14) Uani 1 1 d . . . . .
C12H C 0.8124(4) 0.7991(5) 0.1823(2) 0.0514(16) Uani 1 1 d . . . . .
H12H H 0.8520 0.8424 0.1809 0.062 Uiso 1 1 calc R U . . .
C12I C 0.7466(3) 0.8466(5) 0.1765(2) 0.0479(16) Uani 1 1 d . . . . .
H12I H 0.7410 0.9229 0.1710 0.058 Uiso 1 1 calc R U . . .
C12J C 0.6869(3) 0.7820(4) 0.17855(18) 0.0403(14) Uani 1 1 d . . . . .
H12J H 0.6422 0.8162 0.1742 0.048 Uiso 1 1 calc R U . . .
C12K C 0.7587(3) 0.6237(4) 0.19228(16) 0.0290(11) Uani 1 1 d . . . . .
C12L C 0.7634(3) 0.5063(4) 0.20021(15) 0.0290(11) Uani 1 1 d . . . . .
C13 C 0.5281(3) 0.6638(5) 0.1750(2) 0.0464(15) Uani 1 1 d . . . . .
C21 C 0.3863(3) 0.5702(4) 0.2483(2) 0.0405(14) Uani 1 1 d . . . . .
C21A C 0.4375(4) 0.6453(5) 0.4061(2) 0.0577(18) Uani 1 1 d . . . . .
H21A H 0.4685 0.7005 0.4012 0.069 Uiso 1 1 calc R U . . .
C21B C 0.4239(3) 0.6248(5) 0.4438(2) 0.0530(17) Uani 1 1 d . . . . .
H21B H 0.4434 0.6621 0.4692 0.064 Uiso 1 1 calc R U . . .
C21C C 0.3623(3) 0.5110(5) 0.39629(17) 0.0409(14) Uani 1 1 d . . . . .
H21C H 0.3306 0.4547 0.3836 0.049 Uiso 1 1 calc R U . . .
C21D C 0.3391(3) 0.4831(5) 0.46810(18) 0.0441(15) Uani 1 1 d . . . . .
C21E C 0.3777(3) 0.3708(5) 0.48309(19) 0.0459(15) Uani 1 1 d . . . . .
C21F C 0.4147(4) 0.3106(6) 0.4592(2) 0.0584(18) Uani 1 1 d . . . . .
H21F H 0.4190 0.3398 0.4334 0.070 Uiso 1 1 calc R U . . .
C21G C 0.4455(4) 0.2087(6) 0.4726(3) 0.073(2) Uani 1 1 d . . . . .
H21G H 0.4695 0.1695 0.4557 0.087 Uiso 1 1 calc R U . . .
C21H C 0.4408(4) 0.1644(6) 0.5109(3) 0.070(2) Uani 1 1 d . . . . .
H21H H 0.4621 0.0959 0.5201 0.084 Uiso 1 1 calc R U . . .
C21I C 0.4045(4) 0.2225(6) 0.5352(2) 0.065(2) Uani 1 1 d . . . . .
H21I H 0.4008 0.1932 0.5611 0.078 Uiso 1 1 calc R U . . .
C21J C 0.3734(3) 0.3240(6) 0.5214(2) 0.0562(17) Uani 1 1 d . . . . .
H21J H 0.3489 0.3622 0.5383 0.067 Uiso 1 1 calc R U . . .
C21K C 0.3444(4) 0.5584(5) 0.50701(19) 0.0512(16) Uani 1 1 d . . . . .
C21L C 0.4108(4) 0.5801(6) 0.5351(2) 0.0627(19) Uani 1 1 d . . . . .
H21L H 0.4520 0.5477 0.5303 0.075 Uiso 1 1 calc R U . . .
C21M C 0.4171(5) 0.6489(7) 0.5701(2) 0.081(3) Uani 1 1 d . . . . .
H21M H 0.4623 0.6634 0.5883 0.098 Uiso 1 1 calc R U . . .
C21N C 0.3566(6) 0.6958(8) 0.5780(3) 0.090(3) Uani 1 1 d . . . . .
H21N H 0.3607 0.7442 0.6009 0.108 Uiso 1 1 calc R U . . .
C21O C 0.2898(5) 0.6709(8) 0.5519(3) 0.089(3) Uani 1 1 d . . . . .
H21O H 0.2485 0.7002 0.5577 0.107 Uiso 1 1 calc R U . . .
C21P C 0.2840(4) 0.6027(6) 0.5171(2) 0.066(2) Uani 1 1 d . . . . .
H21P H 0.2385 0.5858 0.4999 0.080 Uiso 1 1 calc R U . . .
C21Q C 0.2614(3) 0.4635(5) 0.44168(18) 0.0447(15) Uani 1 1 d . . . . .
C21R C 0.2321(3) 0.3554(6) 0.4360(2) 0.0516(16) Uani 1 1 d . . . . .
H21R H 0.2600 0.2959 0.4495 0.062 Uiso 1 1 calc R U . . .
C21S C 0.1633(4) 0.3338(6) 0.4110(2) 0.0579(18) Uani 1 1 d . . . . .
H21S H 0.1464 0.2607 0.4070 0.070 Uiso 1 1 calc R U . . .
C21T C 0.1204(4) 0.4207(6) 0.3924(2) 0.0610(19) Uani 1 1 d . . . . .
H21T H 0.0734 0.4070 0.3767 0.073 Uiso 1 1 calc R U . . .
C21U C 0.1466(4) 0.5277(6) 0.3966(2) 0.0583(18) Uani 1 1 d . . . . .
H21U H 0.1175 0.5865 0.3835 0.070 Uiso 1 1 calc R U . . .
C21V C 0.2161(4) 0.5485(6) 0.4203(2) 0.0535(16) Uani 1 1 d . . . . .
C22 C 0.4671(3) 0.6825(5) 0.3127(2) 0.0436(15) Uani 1 1 d . . . . .
C22A C 0.3047(3) 0.7927(4) 0.30929(19) 0.0438(15) Uani 1 1 d . . . . .
H22A H 0.3488 0.8291 0.3136 0.053 Uiso 1 1 calc R U . . .
C22B C 0.2434(4) 0.8564(5) 0.3082(2) 0.0534(18) Uani 1 1 d . . . . .
H22B H 0.2471 0.9333 0.3123 0.064 Uiso 1 1 calc R U . . .
C22C C 0.1781(4) 0.8049(5) 0.3010(2) 0.0556(18) Uani 1 1 d . . . . .
H22C H 0.1368 0.8471 0.2995 0.067 Uiso 1 1 calc R U . . .
C22D C 0.1728(3) 0.6883(5) 0.29570(19) 0.0426(14) Uani 1 1 d . . . . .
C22E C 0.1070(3) 0.6267(6) 0.2893(2) 0.0515(16) Uani 1 1 d . . . . .
H22E H 0.0637 0.6649 0.2860 0.062 Uiso 1 1 calc R U . . .
C22F C 0.1070(3) 0.5154(6) 0.2880(2) 0.0533(17) Uani 1 1 d . . . . .
H22F H 0.0636 0.4773 0.2842 0.064 Uiso 1 1 calc R U . . .
C22G C 0.1719(3) 0.4533(5) 0.29253(18) 0.0426(14) Uani 1 1 d . . . . .
C22H C 0.1761(4) 0.3368(5) 0.2950(2) 0.0549(18) Uani 1 1 d . . . . .
H22H H 0.1346 0.2947 0.2927 0.066 Uiso 1 1 calc R U . . .
C22I C 0.2408(4) 0.2848(5) 0.3008(2) 0.0550(18) Uani 1 1 d . . . . .
H22I H 0.2436 0.2074 0.3033 0.066 Uiso 1 1 calc R U . . .
C22J C 0.3029(3) 0.3472(5) 0.30306(19) 0.0439(15) Uani 1 1 d . . . . .
H22J H 0.3463 0.3102 0.3055 0.053 Uiso 1 1 calc R U . . .
C22K C 0.2367(3) 0.5118(4) 0.29639(16) 0.0331(12) Uani 1 1 d . . . . .
C22L C 0.2375(3) 0.6305(4) 0.29881(16) 0.0313(12) Uani 1 1 d . . . . .
C23 C 0.4676(3) 0.4592(5) 0.3134(2) 0.0452(15) Uani 1 1 d . . . . .
N11A N 0.6067(2) 0.5317(3) 0.12134(13) 0.0315(10) Uani 1 1 d . . . . .
N11B N 0.6192(2) 0.4495(4) 0.06259(14) 0.0368(11) Uani 1 1 d . . . . .
N12A N 0.7012(2) 0.4520(3) 0.20099(13) 0.0292(9) Uani 1 1 d . . . . .
N12B N 0.6925(2) 0.6718(3) 0.18661(13) 0.0291(10) Uani 1 1 d . . . . .
N21A N 0.3988(2) 0.5726(4) 0.37548(14) 0.0372(11) Uani 1 1 d . . . . .
N21B N 0.3756(3) 0.5380(4) 0.43758(15) 0.0430(12) Uani 1 1 d . . . . .
N22A N 0.3029(2) 0.6821(3) 0.30441(13) 0.0336(10) Uani 1 1 d . . . . .
N22B N 0.3017(2) 0.4593(3) 0.30176(13) 0.0316(10) Uani 1 1 d . . . . .
O11 O 0.6092(3) 0.5702(4) 0.28223(13) 0.0621(13) Uani 1 1 d . . . . .
O12 O 0.4884(2) 0.3785(4) 0.18155(18) 0.0707(15) Uani 1 1 d . . . . .
O13 O 0.4822(3) 0.7267(4) 0.1683(2) 0.0843(18) Uani 1 1 d . . . . .
O21 O 0.3830(3) 0.5685(3) 0.21199(14) 0.0591(12) Uani 1 1 d . . . . .
O22 O 0.5116(3) 0.7482(4) 0.31494(19) 0.0766(16) Uani 1 1 d . . . . .
O23 O 0.5126(3) 0.3933(4) 0.31690(19) 0.0770(16) Uani 1 1 d . . . . .
F11 F 0.5076(3) 1.1029(5) 0.1342(2) 0.138(2) Uani 1 1 d . . . . .
F12 F 0.6035(3) 1.0024(4) 0.12882(15) 0.0972(16) Uani 1 1 d . . . . .
F13 F 0.6616(2) 1.0607(4) 0.19390(15) 0.0853(13) Uani 1 1 d . . . . .
F14 F 0.5679(3) 1.1594(3) 0.19907(16) 0.0968(17) Uani 1 1 d . . . . .
F15 F 0.6136(2) 1.1868(3) 0.14329(13) 0.0777(12) Uani 1 1 d . . . . .
F16 F 0.5557(3) 0.9746(3) 0.18334(18) 0.1037(17) Uani 1 1 d . . . . .
F21 F 0.3475(3) 1.0691(4) 0.31499(19) 0.1133(18) Uani 1 1 d . . . . .
F22 F 0.4493(3) 0.9744(4) 0.3256(2) 0.140(2) Uani 1 1 d . . . . .
F23 F 0.4983(4) 1.0840(6) 0.3806(3) 0.186(4) Uani 1 1 d . . . . .
F24 F 0.3981(4) 1.1814(5) 0.36941(17) 0.135(2) Uani 1 1 d . . . . .
F25 F 0.4468(3) 1.1588(5) 0.3163(2) 0.135(2) Uani 1 1 d . . . . .
F26 F 0.3964(5) 0.9949(6) 0.3772(2) 0.183(3) Uani 1 1 d . . . . .
P1 P 0.58447(10) 1.08107(13) 0.16312(6) 0.0520(4) Uani 1 1 d . . . . .
P2 P 0.42385(14) 1.07531(18) 0.34903(9) 0.0815(7) Uani 1 1 d . . . . .
Cl1 Cl 0.77817(11) 0.4772(2) 0.08855(6) 0.0831(6) Uani 1 1 d . . . . .
Cl2 Cl 0.24465(10) 0.68734(15) 0.42043(7) 0.0715(5) Uani 1 1 d . . . . .
Re1 Re 0.60533(2) 0.55645(2) 0.18771(2) 0.02915(6) Uani 1 1 d . . . . .
Re2 Re 0.39374(2) 0.57035(2) 0.30775(2) 0.03294(7) 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
C11 O11 1.150(6) . ?
C11 Re1 1.907(6) . ?
C11A C11B 1.347(8) . ?
C11A N11A 1.374(7) . ?
C11B N11B 1.361(7) . ?
C11C N11A 1.321(6) . ?
C11C N11B 1.353(6) . ?
C11D N11B 1.512(7) . ?
C11D C11K 1.532(8) . ?
C11D C11E 1.537(9) . ?
C11D C11Q 1.558(8) . ?
C11E C11J 1.380(8) . ?
C11E C11F 1.394(8) . ?
C11F C11G 1.376(10) . ?
C11G C11H 1.366(11) . ?
C11H C11I 1.374(10) . ?
C11I C11J 1.381(9) . ?
C11K C11L 1.387(8) . ?
C11K C11P 1.392(8) . ?
C11L C11M 1.391(8) . ?
C11M C11N 1.376(10) . ?
C11N C11O 1.356(10) . ?
C11O C11P 1.372(8) . ?
C11Q C11R 1.385(9) . ?
C11Q C11V 1.391(10) . ?
C11R C11S 1.383(10) . ?
C11S C11T 1.374(14) . ?
C11T C11U 1.348(14) . ?
C11U C11V 1.392(10) . ?
C12 O12 1.155(6) . ?
C12 Re1 1.908(6) . ?
C11V Cl1 1.754(8) . ?
C12A N12A 1.333(6) . ?
C12A C12B 1.394(7) . ?
C12B C12C 1.362(8) . ?
C12C C12D 1.402(7) . ?
C12D C12L 1.402(7) . ?
C12D C12E 1.428(8) . ?
C12E C12F 1.340(8) . ?
C12F C12G 1.435(8) . ?
C12G C12K 1.403(7) . ?
C12G C12H 1.406(8) . ?
C12H C12I 1.355(8) . ?
C12I C12J 1.399(8) . ?
C12J N12B 1.342(6) . ?
C12K N12B 1.365(6) . ?
C12K C12L 1.427(7) . ?
C12L N12A 1.365(6) . ?
C13 O13 1.137(7) . ?
C13 Re1 1.924(6) . ?
C21 O21 1.164(7) . ?
C21 Re2 1.900(6) . ?
C21A C21B 1.340(8) . ?
C21A N21A 1.384(7) . ?
C21B N21B 1.371(7) . ?
C21C N21A 1.318(6) . ?
C21C N21B 1.338(7) . ?
C21D N21B 1.505(7) . ?
C21D C21K 1.534(8) . ?
C21D C21Q 1.536(8) . ?
C21D C21E 1.551(9) . ?
C21E C21F 1.382(8) . ?
C21E C21J 1.387(8) . ?
C21F C21G 1.376(9) . ?
C21G C21H 1.376(10) . ?
C21H C21I 1.371(10) . ?
C21I C21J 1.376(9) . ?
C21K C21L 1.388(9) . ?
C21K C21P 1.390(9) . ?
C21L C21M 1.384(9) . ?
C21M C21N 1.373(11) . ?
C21N C21O 1.375(11) . ?
C21O C21P 1.374(10) . ?
C21Q C21V 1.400(8) . ?
C21Q C21R 1.404(8) . ?
C21R C21S 1.384(8) . ?
C21S C21T 1.367(9) . ?
C21T C21U 1.369(9) . ?
C21U C21V 1.381(9) . ?
C21V Cl2 1.749(7) . ?
C22 O22 1.148(7) . ?
C22 Re2 1.923(6) . ?
C22A N22A 1.332(6) . ?
C22A C22B 1.395(8) . ?
C22B C22C 1.363(9) . ?
C22C C22D 1.406(8) . ?
C22D C22L 1.402(7) . ?
C22D C22E 1.431(8) . ?
C22E C22F 1.332(9) . ?
C22F C22G 1.426(8) . ?
C22G C22H 1.397(8) . ?
C22G C22K 1.405(7) . ?
C22H C22I 1.358(9) . ?
C22I C22J 1.393(8) . ?
C22J N22B 1.341(6) . ?
C22K N22B 1.370(6) . ?
C22K C22L 1.422(7) . ?
C22L N22A 1.370(6) . ?
C23 O23 1.153(7) . ?
C23 Re2 1.919(6) . ?
N11A Re1 2.183(4) . ?
N12A Re1 2.175(4) . ?
N12B Re1 2.177(4) . ?
N21A Re2 2.177(4) . ?
N22A Re2 2.178(4) . ?
N22B Re2 2.179(4) . ?
F11 P1 1.554(5) . ?
F12 P1 1.572(5) . ?
F13 P1 1.577(5) . ?
F14 P1 1.592(5) . ?
F15 P1 1.586(4) . ?
F16 P1 1.596(4) . ?
F21 P2 1.595(6) . ?
F22 P2 1.571(5) . ?
F23 P2 1.533(6) . ?
F24 P2 1.569(5) . ?
F25 P2 1.602(6) . ?
F26 P2 1.513(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
O11 C11 Re1 177.8(5) . . ?
C11B C11A N11A 110.0(5) . . ?
C11A C11B N11B 106.9(5) . . ?
N11A C11C N11B 111.8(5) . . ?
N11B C11D C11K 108.8(4) . . ?
N11B C11D C11E 108.6(5) . . ?
C11K C11D C11E 109.5(5) . . ?
N11B C11D C11Q 105.5(5) . . ?
C11K C11D C11Q 113.4(5) . . ?
C11E C11D C11Q 110.8(5) . . ?
C11J C11E C11F 116.7(6) . . ?
C11J C11E C11D 124.6(6) . . ?
C11F C11E C11D 118.7(6) . . ?
C11G C11F C11E 121.6(7) . . ?
C11H C11G C11F 120.4(8) . . ?
C11G C11H C11I 119.5(8) . . ?
C11H C11I C11J 119.8(7) . . ?
C11E C11J C11I 122.0(7) . . ?
C11L C11K C11P 117.6(5) . . ?
C11L C11K C11D 122.5(5) . . ?
C11P C11K C11D 119.9(5) . . ?
C11K C11L C11M 120.5(6) . . ?
C11N C11M C11L 120.0(7) . . ?
C11O C11N C11M 120.2(6) . . ?
C11N C11O C11P 120.2(7) . . ?
C11O C11P C11K 121.5(6) . . ?
C11R C11Q C11V 115.8(7) . . ?
C11R C11Q C11D 120.3(7) . . ?
C11V C11Q C11D 123.9(6) . . ?
C11S C11R C11Q 122.5(9) . . ?
C11T C11S C11R 119.9(10) . . ?
C11U C11T C11S 119.4(9) . . ?
C11T C11U C11V 120.8(10) . . ?
O12 C12 Re1 178.4(6) . . ?
C11Q C11V C11U 121.6(8) . . ?
C11Q C11V Cl1 123.0(5) . . ?
C11U C11V Cl1 115.4(7) . . ?
N12A C12A C12B 122.0(5) . . ?
C12C C12B C12A 120.3(5) . . ?
C12B C12C C12D 119.5(5) . . ?
C12L C12D C12C 117.1(5) . . ?
C12L C12D C12E 119.2(5) . . ?
C12C C12D C12E 123.7(5) . . ?
C12F C12E C12D 121.3(6) . . ?
C12E C12F C12G 121.0(6) . . ?
C12K C12G C12H 117.1(5) . . ?
C12K C12G C12F 119.0(5) . . ?
C12H C12G C12F 123.9(5) . . ?
C12I C12H C12G 119.6(5) . . ?
C12H C12I C12J 120.5(5) . . ?
N12B C12J C12I 121.8(5) . . ?
N12B C12K C12G 123.3(5) . . ?
N12B C12K C12L 116.9(4) . . ?
C12G C12K C12L 119.8(5) . . ?
N12A C12L C12D 123.1(5) . . ?
N12A C12L C12K 117.2(4) . . ?
C12D C12L C12K 119.7(5) . . ?
O13 C13 Re1 178.7(6) . . ?
O21 C21 Re2 178.6(5) . . ?
C21B C21A N21A 110.2(5) . . ?
C21A C21B N21B 106.8(6) . . ?
N21A C21C N21B 112.9(5) . . ?
N21B C21D C21K 110.1(5) . . ?
N21B C21D C21Q 104.4(5) . . ?
C21K C21D C21Q 113.4(5) . . ?
N21B C21D C21E 108.6(5) . . ?
C21K C21D C21E 109.0(5) . . ?
C21Q C21D C21E 111.1(5) . . ?
C21F C21E C21J 116.9(6) . . ?
C21F C21E C21D 123.2(6) . . ?
C21J C21E C21D 119.8(6) . . ?
C21G C21F C21E 121.7(7) . . ?
C21H C21G C21F 120.3(7) . . ?
C21I C21H C21G 119.2(7) . . ?
C21H C21I C21J 120.1(7) . . ?
C21I C21J C21E 121.8(7) . . ?
C21L C21K C21P 117.1(6) . . ?
C21L C21K C21D 120.4(6) . . ?
C21P C21K C21D 122.5(6) . . ?
C21M C21L C21K 121.5(7) . . ?
C21N C21M C21L 119.8(8) . . ?
C21M C21N C21O 119.8(8) . . ?
C21P C21O C21N 120.0(8) . . ?
C21O C21P C21K 121.7(7) . . ?
C21V C21Q C21R 115.3(6) . . ?
C21V C21Q C21D 123.8(6) . . ?
C21R C21Q C21D 120.8(6) . . ?
C21S C21R C21Q 122.6(6) . . ?
C21T C21S C21R 119.5(6) . . ?
C21S C21T C21U 120.2(7) . . ?
C21T C21U C21V 120.1(7) . . ?
C21U C21V C21Q 122.2(6) . . ?
C21U C21V Cl2 115.5(5) . . ?
C21Q C21V Cl2 122.3(5) . . ?
O22 C22 Re2 178.5(5) . . ?
N22A C22A C22B 123.0(6) . . ?
C22C C22B C22A 119.4(6) . . ?
C22B C22C C22D 120.2(6) . . ?
C22L C22D C22C 116.5(5) . . ?
C22L C22D C22E 119.3(5) . . ?
C22C C22D C22E 124.1(6) . . ?
C22F C22E C22D 120.8(6) . . ?
C22E C22F C22G 121.6(6) . . ?
C22H C22G C22K 117.0(6) . . ?
C22H C22G C22F 124.2(6) . . ?
C22K C22G C22F 118.7(5) . . ?
C22I C22H C22G 120.2(6) . . ?
C22H C22I C22J 120.1(6) . . ?
N22B C22J C22I 121.8(6) . . ?
N22B C22K C22G 122.8(5) . . ?
N22B C22K C22L 117.0(5) . . ?
C22G C22K C22L 120.0(5) . . ?
N22A C22L C22D 123.5(5) . . ?
N22A C22L C22K 117.0(5) . . ?
C22D C22L C22K 119.4(5) . . ?
O23 C23 Re2 179.2(7) . . ?
C11C N11A C11A 104.8(4) . . ?
C11C N11A Re1 126.1(3) . . ?
C11A N11A Re1 129.0(4) . . ?
C11C N11B C11B 106.4(4) . . ?
C11C N11B C11D 124.0(4) . . ?
C11B N11B C11D 129.5(4) . . ?
C12A N12A C12L 118.0(4) . . ?
C12A N12A Re1 127.0(4) . . ?
C12L N12A Re1 115.0(3) . . ?
C12J N12B C12K 117.7(4) . . ?
C12J N12B Re1 127.1(4) . . ?
C12K N12B Re1 115.1(3) . . ?
C21C N21A C21A 104.0(5) . . ?
C21C N21A Re2 128.3(4) . . ?
C21A N21A Re2 127.5(4) . . ?
C21C N21B C21B 106.1(5) . . ?
C21C N21B C21D 123.6(5) . . ?
C21B N21B C21D 130.2(5) . . ?
C22A N22A C22L 117.3(5) . . ?
C22A N22A Re2 127.5(4) . . ?
C22L N22A Re2 115.2(3) . . ?
C22J N22B C22K 118.0(5) . . ?
C22J N22B Re2 126.9(4) . . ?
C22K N22B Re2 115.1(3) . . ?
F11 P1 F12 91.7(3) . . ?
F11 P1 F13 177.9(4) . . ?
F12 P1 F13 90.3(3) . . ?
F11 P1 F15 90.0(3) . . ?
F12 P1 F15 91.1(2) . . ?
F13 P1 F15 90.5(3) . . ?
F11 P1 F14 90.4(3) . . ?
F12 P1 F14 177.9(3) . . ?
F13 P1 F14 87.6(3) . . ?
F15 P1 F14 89.2(2) . . ?
F11 P1 F16 90.4(3) . . ?
F12 P1 F16 89.0(3) . . ?
F13 P1 F16 89.1(3) . . ?
F15 P1 F16 179.6(3) . . ?
F14 P1 F16 90.7(3) . . ?
F26 P2 F23 92.9(5) . . ?
F26 P2 F24 93.6(4) . . ?
F23 P2 F24 90.2(4) . . ?
F26 P2 F22 90.3(4) . . ?
F23 P2 F22 91.3(4) . . ?
F24 P2 F22 175.8(4) . . ?
F26 P2 F21 89.3(4) . . ?
F23 P2 F21 177.8(5) . . ?
F24 P2 F21 89.8(3) . . ?
F22 P2 F21 88.5(3) . . ?
F26 P2 F25 175.3(5) . . ?
F23 P2 F25 91.8(4) . . ?
F24 P2 F25 86.9(3) . . ?
F22 P2 F25 89.1(3) . . ?
F21 P2 F25 86.0(4) . . ?
C11 Re1 C12 86.6(2) . . ?
C11 Re1 C13 89.4(2) . . ?
C12 Re1 C13 87.1(2) . . ?
C11 Re1 N12A 92.10(19) . . ?
C12 Re1 N12A 99.93(19) . . ?
C13 Re1 N12A 172.9(2) . . ?
C11 Re1 N12B 98.66(18) . . ?
C12 Re1 N12B 173.14(19) . . ?
C13 Re1 N12B 97.3(2) . . ?
N12A Re1 N12B 75.64(15) . . ?
C11 Re1 N11A 175.48(19) . . ?
C12 Re1 N11A 92.2(2) . . ?
C13 Re1 N11A 94.9(2) . . ?
N12A Re1 N11A 83.81(15) . . ?
N12B Re1 N11A 82.21(15) . . ?
C21 Re2 C23 87.4(2) . . ?
C21 Re2 C22 86.9(2) . . ?
C23 Re2 C22 88.1(2) . . ?
C21 Re2 N21A 178.2(2) . . ?
C23 Re2 N21A 94.2(2) . . ?
C22 Re2 N21A 93.8(2) . . ?
C21 Re2 N22A 95.8(2) . . ?
C23 Re2 N22A 173.34(19) . . ?
C22 Re2 N22A 97.8(2) . . ?
N21A Re2 N22A 82.48(16) . . ?
C21 Re2 N22B 93.6(2) . . ?
C23 Re2 N22B 98.5(2) . . ?
C22 Re2 N22B 173.3(2) . . ?
N21A Re2 N22B 85.50(16) . . ?
N22A Re2 N22B 75.49(16) . . ?

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
N11A C11A C11B N11B 0.3(7) . . . . ?
N11B C11D C11E C11J -19.9(8) . . . . ?
C11K C11D C11E C11J -138.6(6) . . . . ?
C11Q C11D C11E C11J 95.6(7) . . . . ?
N11B C11D C11E C11F 161.8(5) . . . . ?
C11K C11D C11E C11F 43.1(7) . . . . ?
C11Q C11D C11E C11F -82.7(7) . . . . ?
C11J C11E C11F C11G -0.8(10) . . . . ?
C11D C11E C11F C11G 177.6(6) . . . . ?
C11E C11F C11G C11H 0.8(12) . . . . ?
C11F C11G C11H C11I -0.8(13) . . . . ?
C11G C11H C11I C11J 0.8(12) . . . . ?
C11F C11E C11J C11I 0.8(9) . . . . ?
C11D C11E C11J C11I -177.5(6) . . . . ?
C11H C11I C11J C11E -0.8(11) . . . . ?
N11B C11D C11K C11L 110.7(6) . . . . ?
C11E C11D C11K C11L -130.7(6) . . . . ?
C11Q C11D C11K C11L -6.4(8) . . . . ?
N11B C11D C11K C11P -72.1(7) . . . . ?
C11E C11D C11K C11P 46.5(7) . . . . ?
C11Q C11D C11K C11P 170.8(6) . . . . ?
C11P C11K C11L C11M 1.2(10) . . . . ?
C11D C11K C11L C11M 178.5(6) . . . . ?
C11K C11L C11M C11N -0.1(11) . . . . ?
C11L C11M C11N C11O -1.0(12) . . . . ?
C11M C11N C11O C11P 0.9(12) . . . . ?
C11N C11O C11P C11K 0.2(11) . . . . ?
C11L C11K C11P C11O -1.3(10) . . . . ?
C11D C11K C11P C11O -178.6(6) . . . . ?
N11B C11D C11Q C11R 128.5(6) . . . . ?
C11K C11D C11Q C11R -112.5(6) . . . . ?
C11E C11D C11Q C11R 11.1(7) . . . . ?
N11B C11D C11Q C11V -49.0(7) . . . . ?
C11K C11D C11Q C11V 70.0(7) . . . . ?
C11E C11D C11Q C11V -166.4(6) . . . . ?
C11V C11Q C11R C11S -0.6(9) . . . . ?
C11D C11Q C11R C11S -178.3(6) . . . . ?
C11Q C11R C11S C11T -0.4(11) . . . . ?
C11R C11S C11T C11U 1.5(13) . . . . ?
C11S C11T C11U C11V -1.5(13) . . . . ?
C11R C11Q C11V C11U 0.6(9) . . . . ?
C11D C11Q C11V C11U 178.2(6) . . . . ?
C11R C11Q C11V Cl1 -179.6(5) . . . . ?
C11D C11Q C11V Cl1 -2.0(9) . . . . ?
C11T C11U C11V C11Q 0.4(11) . . . . ?
C11T C11U C11V Cl1 -179.4(6) . . . . ?
N12A C12A C12B C12C 1.1(9) . . . . ?
C12A C12B C12C C12D -0.3(9) . . . . ?
C12B C12C C12D C12L -0.5(8) . . . . ?
C12B C12C C12D C12E -177.8(6) . . . . ?
C12L C12D C12E C12F 2.8(9) . . . . ?
C12C C12D C12E C12F -180.0(6) . . . . ?
C12D C12E C12F C12G -1.2(10) . . . . ?
C12E C12F C12G C12K -0.2(9) . . . . ?
C12E C12F C12G C12H -179.6(6) . . . . ?
C12K C12G C12H C12I 0.1(9) . . . . ?
C12F C12G C12H C12I 179.5(6) . . . . ?
C12G C12H C12I C12J 0.0(10) . . . . ?
C12H C12I C12J N12B 0.4(9) . . . . ?
C12H C12G C12K N12B -0.5(8) . . . . ?
C12F C12G C12K N12B -179.9(5) . . . . ?
C12H C12G C12K C12L 179.5(5) . . . . ?
C12F C12G C12K C12L 0.0(8) . . . . ?
C12C C12D C12L N12A 0.5(8) . . . . ?
C12E C12D C12L N12A 178.0(5) . . . . ?
C12C C12D C12L C12K 179.7(5) . . . . ?
C12E C12D C12L C12K -2.9(8) . . . . ?
N12B C12K C12L N12A 0.7(7) . . . . ?
C12G C12K C12L N12A -179.3(5) . . . . ?
N12B C12K C12L C12D -178.5(5) . . . . ?
C12G C12K C12L C12D 1.5(8) . . . . ?
N21A C21A C21B N21B -0.2(8) . . . . ?
N21B C21D C21E C21F -26.0(8) . . . . ?
C21K C21D C21E C21F -146.0(6) . . . . ?
C21Q C21D C21E C21F 88.3(7) . . . . ?
N21B C21D C21E C21J 156.6(5) . . . . ?
C21K C21D C21E C21J 36.7(7) . . . . ?
C21Q C21D C21E C21J -89.0(7) . . . . ?
C21J C21E C21F C21G 0.5(10) . . . . ?
C21D C21E C21F C21G -176.9(6) . . . . ?
C21E C21F C21G C21H -0.9(12) . . . . ?
C21F C21G C21H C21I 0.8(12) . . . . ?
C21G C21H C21I C21J -0.2(12) . . . . ?
C21H C21I C21J C21E -0.1(11) . . . . ?
C21F C21E C21J C21I 0.0(10) . . . . ?
C21D C21E C21J C21I 177.5(6) . . . . ?
N21B C21D C21K C21L -66.2(8) . . . . ?
C21Q C21D C21K C21L 177.2(6) . . . . ?
C21E C21D C21K C21L 52.9(7) . . . . ?
N21B C21D C21K C21P 117.3(7) . . . . ?
C21Q C21D C21K C21P 0.7(9) . . . . ?
C21E C21D C21K C21P -123.6(7) . . . . ?
C21P C21K C21L C21M -4.2(11) . . . . ?
C21D C21K C21L C21M 179.1(6) . . . . ?
C21K C21L C21M C21N 1.1(12) . . . . ?
C21L C21M C21N C21O 2.3(13) . . . . ?
C21M C21N C21O C21P -2.5(14) . . . . ?
C21N C21O C21P C21K -0.7(13) . . . . ?
C21L C21K C21P C21O 4.0(11) . . . . ?
C21D C21K C21P C21O -179.4(7) . . . . ?
N21B C21D C21Q C21V -56.2(7) . . . . ?
C21K C21D C21Q C21V 63.6(7) . . . . ?
C21E C21D C21Q C21V -173.2(5) . . . . ?
N21B C21D C21Q C21R 120.9(6) . . . . ?
C21K C21D C21Q C21R -119.2(6) . . . . ?
C21E C21D C21Q C21R 4.0(7) . . . . ?
C21V C21Q C21R C21S 0.0(9) . . . . ?
C21D C21Q C21R C21S -177.4(6) . . . . ?
C21Q C21R C21S C21T -2.7(10) . . . . ?
C21R C21S C21T C21U 3.1(10) . . . . ?
C21S C21T C21U C21V -0.8(11) . . . . ?
C21T C21U C21V C21Q -2.0(10) . . . . ?
C21T C21U C21V Cl2 176.1(5) . . . . ?
C21R C21Q C21V C21U 2.3(9) . . . . ?
C21D C21Q C21V C21U 179.6(6) . . . . ?
C21R C21Q C21V Cl2 -175.7(5) . . . . ?
C21D C21Q C21V Cl2 1.6(9) . . . . ?
N22A C22A C22B C22C -1.4(10) . . . . ?
C22A C22B C22C C22D 1.5(10) . . . . ?
C22B C22C C22D C22L 0.7(9) . . . . ?
C22B C22C C22D C22E 178.0(6) . . . . ?
C22L C22D C22E C22F 2.8(10) . . . . ?
C22C C22D C22E C22F -174.4(6) . . . . ?
C22D C22E C22F C22G -0.7(10) . . . . ?
C22E C22F C22G C22H 174.5(7) . . . . ?
C22E C22F C22G C22K -2.9(10) . . . . ?
C22K C22G C22H C22I -0.1(9) . . . . ?
C22F C22G C22H C22I -177.6(6) . . . . ?
C22G C22H C22I C22J -1.9(10) . . . . ?
C22H C22I C22J N22B 3.4(10) . . . . ?
C22H C22G C22K N22B 0.9(8) . . . . ?
C22F C22G C22K N22B 178.5(5) . . . . ?
C22H C22G C22K C22L -173.2(5) . . . . ?
C22F C22G C22K C22L 4.4(8) . . . . ?
C22C C22D C22L N22A -3.4(8) . . . . ?
C22E C22D C22L N22A 179.2(5) . . . . ?
C22C C22D C22L C22K 176.2(5) . . . . ?
C22E C22D C22L C22K -1.2(8) . . . . ?
N22B C22K C22L N22A 2.8(7) . . . . ?
C22G C22K C22L N22A 177.2(5) . . . . ?
N22B C22K C22L C22D -176.8(5) . . . . ?
C22G C22K C22L C22D -2.4(8) . . . . ?
N11B C11C N11A C11A 0.1(6) . . . . ?
N11B C11C N11A Re1 -177.4(3) . . . . ?
C11B C11A N11A C11C -0.3(7) . . . . ?
C11B C11A N11A Re1 177.2(4) . . . . ?
N11A C11C N11B C11B 0.0(6) . . . . ?
N11A C11C N11B C11D 178.6(5) . . . . ?
C11A C11B N11B C11C -0.2(7) . . . . ?
C11A C11B N11B C11D -178.6(6) . . . . ?
C11K C11D N11B C11C -162.7(5) . . . . ?
C11E C11D N11B C11C 78.1(6) . . . . ?
C11Q C11D N11B C11C -40.7(7) . . . . ?
C11K C11D N11B C11B 15.4(8) . . . . ?
C11E C11D N11B C11B -103.7(6) . . . . ?
C11Q C11D N11B C11B 137.4(6) . . . . ?
C12B C12A N12A C12L -1.1(8) . . . . ?
C12B C12A N12A Re1 178.0(4) . . . . ?
C12D C12L N12A C12A 0.3(7) . . . . ?
C12K C12L N12A C12A -178.9(5) . . . . ?
C12D C12L N12A Re1 -178.9(4) . . . . ?
C12K C12L N12A Re1 1.9(6) . . . . ?
C12I C12J N12B C12K -0.8(8) . . . . ?
C12I C12J N12B Re1 -176.4(4) . . . . ?
C12G C12K N12B C12J 0.8(8) . . . . ?
C12L C12K N12B C12J -179.1(5) . . . . ?
C12G C12K N12B Re1 177.0(4) . . . . ?
C12L C12K N12B Re1 -3.0(6) . . . . ?
N21B C21C N21A C21A -0.9(7) . . . . ?
N21B C21C N21A Re2 -176.5(4) . . . . ?
C21B C21A N21A C21C 0.7(8) . . . . ?
C21B C21A N21A Re2 176.4(4) . . . . ?
N21A C21C N21B C21B 0.7(7) . . . . ?
N21A C21C N21B C21D 178.0(5) . . . . ?
C21A C21B N21B C21C -0.3(7) . . . . ?
C21A C21B N21B C21D -177.3(6) . . . . ?
C21K C21D N21B C21C -159.4(6) . . . . ?
C21Q C21D N21B C21C -37.3(7) . . . . ?
C21E C21D N21B C21C 81.3(7) . . . . ?
C21K C21D N21B C21B 17.1(9) . . . . ?
C21Q C21D N21B C21B 139.2(6) . . . . ?
C21E C21D N21B C21B -102.2(7) . . . . ?
C22B C22A N22A C22L -1.1(8) . . . . ?
C22B C22A N22A Re2 -177.4(4) . . . . ?
C22D C22L N22A C22A 3.6(8) . . . . ?
C22K C22L N22A C22A -176.0(5) . . . . ?
C22D C22L N22A Re2 -179.7(4) . . . . ?
C22K C22L N22A Re2 0.7(6) . . . . ?
C22I C22J N22B C22K -2.6(8) . . . . ?
C22I C22J N22B Re2 177.0(4) . . . . ?
C22G C22K N22B C22J 0.5(8) . . . . ?
C22L C22K N22B C22J 174.7(5) . . . . ?
C22G C22K N22B Re2 -179.2(4) . . . . ?
C22L C22K N22B Re2 -4.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11C H11C F15 0.93 2.36 3.260(7) 163.9 1_545
C12A H12A F14 0.93 2.48 3.374(7) 161.2 1_545
C12A H12A F15 0.93 2.56 3.029(7) 111.8 1_545
C12I H12I F13 0.93 2.49 3.166(7) 129.9 .
C12J H12J F16 0.93 2.59 3.448(7) 154.4 .
C21C H21C N22B 0.93 2.57 3.053(7) 112.6 .
C21U H21U F11 0.93 2.33 3.008(9) 129.5 2_545
C22A H22A F22 0.93 2.55 3.458(9) 164.9 .
C22B H22B F21 0.93 2.51 3.208(8) 132.5 .
C22I H22I F21 0.93 2.54 3.253(9) 133.4 1_545
C22J H22J F24 0.93 2.57 3.145(9) 120.5 1_545
C22J H22J F25 0.93 2.60 3.507(9) 163.9 1_545

_refine_diff_density_max         0.996
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.111



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1955912'
loop_
_audit_author_name
_audit_author_address
'Oscar Enrique Piro'
;Universidad Nacional de La Plata
Argentina
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'{1-[(2-chlorophenyl)-diphenyl-methyl]imidazole}1,10-phenanthroline fac-tricarbonyl rhenium(I) hexafluorophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H25 Cl F6 N4 O3 P Re'
_chemical_formula_weight         940.23

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'
P P 0.1023 0.0942 '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                   11.3683(3)
_cell_length_b                   12.1500(3)
_cell_length_c                   14.2904(4)
_cell_angle_alpha                110.797(2)
_cell_angle_beta                 99.919(2)
_cell_angle_gamma                103.574(2)
_cell_volume                     1721.30(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6326
_cell_measurement_theta_min      4.0440
_cell_measurement_theta_max      27.3670
_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.731
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_T_min  0.71951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_reflns_number            16130
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         29.023
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7486
_reflns_number_gt                6540
_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. 
Structure factors included contributions from the .fab file. 
_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_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+0.3394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7486
_refine_ls_number_parameters     431
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Probably due to the shadow cast by the beam-stops of the duo 
wavelength diffractometer
;
# end Validation Reply Form
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
C1 C 0.5003(4) 0.2953(3) 0.6978(3) 0.0502(9) Uani 1 1 d . . . . .
C1A C 0.1671(3) 0.5088(3) 0.6806(3) 0.0478(9) Uani 1 1 d . . . . .
H1A H 0.1233 0.4560 0.7057 0.057 Uiso 1 1 calc R U . . .
C1B C 0.1307(3) 0.5979(3) 0.6616(3) 0.0431(9) Uani 1 1 d . . . . .
H1B H 0.0590 0.6187 0.6722 0.052 Uiso 1 1 calc R U . . .
C1C C 0.3072(3) 0.5956(3) 0.6228(2) 0.0310(7) Uani 1 1 d . . . . .
H1C H 0.3787 0.6155 0.6009 0.037 Uiso 1 1 calc R U . . .
C1D C 0.2256(3) 0.7595(3) 0.5923(2) 0.0291(7) Uani 1 1 d D . . . .
C1E C 0.1814(3) 0.7104(3) 0.4718(2) 0.0310(8) Uani 0.894(3) 1 d D . P A 1
C1F C 0.1458(4) 0.7892(4) 0.4293(3) 0.0421(9) Uani 0.894(3) 1 d . . P A 1
H1F H 0.1455 0.8668 0.4732 0.050 Uiso 0.894(3) 1 calc R U P A 1
C1G C 0.1109(4) 0.7522(4) 0.3221(3) 0.0494(11) Uani 0.894(3) 1 d . . P A 1
H1G H 0.0883 0.8054 0.2944 0.059 Uiso 0.894(3) 1 calc R U P A 1
C1H C 0.1097(4) 0.6358(5) 0.2559(3) 0.0508(11) Uani 0.894(3) 1 d . . P A 1
H1H H 0.0873 0.6112 0.1841 0.061 Uiso 0.894(3) 1 calc R U P A 1
C1I C 0.1417(4) 0.5578(4) 0.2973(3) 0.0446(10) Uani 0.894(3) 1 d . . P A 1
H1I H 0.1383 0.4788 0.2533 0.054 Uiso 0.894(3) 1 calc R U P A 1
C1J C 0.1789(3) 0.5955(3) 0.4043(3) 0.0361(9) Uani 0.894(3) 1 d . . P A 1
H1J H 0.2028 0.5422 0.4311 0.043 Uiso 0.894(3) 1 calc R U P A 1
C1K C 0.1356(3) 0.8266(3) 0.6375(2) 0.0332(7) Uani 1 1 d . . . . .
C1L C 0.1772(3) 0.9468(3) 0.7131(3) 0.0444(9) Uani 1 1 d . . . . .
H1L H 0.2627 0.9917 0.7372 0.053 Uiso 1 1 calc R U . . .
C1M C 0.0919(4) 1.0013(4) 0.7534(3) 0.0612(11) Uani 1 1 d . . . . .
H1M H 0.1212 1.0817 0.8055 0.073 Uiso 1 1 calc R U . . .
C1N C -0.0338(4) 0.9382(5) 0.7173(4) 0.0647(12) Uani 1 1 d . . . . .
H1N H -0.0898 0.9749 0.7458 0.078 Uiso 1 1 calc R U . . .
C1O C -0.0781(4) 0.8208(5) 0.6389(3) 0.0591(11) Uani 1 1 d . . . . .
H1O H -0.1644 0.7787 0.6131 0.071 Uiso 1 1 calc R U . . .
C1P C 0.0052(3) 0.7649(4) 0.5982(3) 0.0466(9) Uani 1 1 d . . . . .
H1P H -0.0254 0.6857 0.5442 0.056 Uiso 1 1 calc R U . . .
C1Q C 0.3654(3) 0.8414(3) 0.6355(3) 0.0332(7) Uani 1 1 d . . . . .
C1R C 0.4303(3) 0.8749(3) 0.5708(3) 0.0420(8) Uani 1 1 d . . . . .
H1R H 0.3879 0.8479 0.5009 0.050 Uiso 1 1 calc R U . . .
C1S C 0.5568(3) 0.9476(3) 0.6070(4) 0.0542(10) Uani 1 1 d . . . . .
H1S H 0.5980 0.9677 0.5615 0.065 Uiso 1 1 calc R U . . .
C1T C 0.6203(4) 0.9895(4) 0.7101(4) 0.0607(12) Uani 1 1 d . . . . .
H1T H 0.7045 1.0389 0.7349 0.073 Uiso 1 1 calc R U . . .
C1U C 0.5594(3) 0.9585(3) 0.7771(3) 0.0521(10) Uani 1 1 d . . . . .
H1U H 0.6027 0.9872 0.8470 0.063 Uiso 1 1 calc R U . . .
C1V C 0.4339(3) 0.8848(3) 0.7407(3) 0.0409(8) Uani 1 1 d D . . . .
H1V H 0.3942 0.8636 0.7865 0.049 Uiso 0.106(3) 1 calc R U P A 2
C2 C 0.4239(3) 0.3643(3) 0.5465(3) 0.0425(8) Uani 1 1 d . . . . .
C2A C 0.6371(3) 0.6221(4) 0.7461(3) 0.0465(9) Uani 1 1 d . . . . .
H2A H 0.6471 0.5814 0.6807 0.056 Uiso 1 1 calc R U . . .
C2B C 0.7228(3) 0.7371(4) 0.8119(4) 0.0616(12) Uani 1 1 d . . . . .
H2B H 0.7907 0.7708 0.7914 0.074 Uiso 1 1 calc R U . . .
C2C C 0.7092(4) 0.8008(4) 0.9051(4) 0.0623(12) Uani 1 1 d . . . . .
H2C H 0.7658 0.8795 0.9485 0.075 Uiso 1 1 calc R U . . .
C2D C 0.6094(3) 0.7480(3) 0.9366(3) 0.0487(10) Uani 1 1 d . . . . .
C2E C 0.5838(5) 0.8080(4) 1.0335(3) 0.0673(13) Uani 1 1 d . . . . .
H2E H 0.6348 0.8884 1.0786 0.081 Uiso 1 1 calc R U . . .
C2F C 0.4879(5) 0.7505(4) 1.0605(3) 0.0677(13) Uani 1 1 d . . . . .
H2F H 0.4728 0.7928 1.1232 0.081 Uiso 1 1 calc R U . . .
C2G C 0.4094(4) 0.6272(4) 0.9959(3) 0.0511(10) Uani 1 1 d . . . . .
C2H C 0.3115(5) 0.5603(5) 1.0201(4) 0.0676(13) Uani 1 1 d . . . . .
H2H H 0.2934 0.5976 1.0826 0.081 Uiso 1 1 calc R U . . .
C2I C 0.2423(4) 0.4423(5) 0.9548(4) 0.0686(13) Uani 1 1 d . . . . .
H2I H 0.1788 0.3976 0.9730 0.082 Uiso 1 1 calc R U . . .
C2J C 0.2669(4) 0.3875(4) 0.8592(3) 0.0547(10) Uani 1 1 d . . . . .
H2J H 0.2185 0.3062 0.8142 0.066 Uiso 1 1 calc R U . . .
C2K C 0.4290(3) 0.5666(3) 0.8992(3) 0.0364(8) Uani 1 1 d . . . . .
C2L C 0.5277(3) 0.6284(3) 0.8679(3) 0.0358(8) Uani 1 1 d . . . . .
C3 C 0.2531(4) 0.2377(4) 0.6114(3) 0.0580(11) Uani 1 1 d . . . . .
N1A N 0.2795(2) 0.5078(2) 0.6571(2) 0.0334(6) Uani 1 1 d . . . . .
N1B N 0.2192(2) 0.6525(2) 0.62344(19) 0.0295(6) Uani 1 1 d . . . . .
N2A N 0.5401(2) 0.5667(2) 0.7727(2) 0.0352(6) Uani 1 1 d . . . . .
N2B N 0.3579(2) 0.4486(2) 0.8305(2) 0.0361(6) Uani 1 1 d . . . . .
O1 O 0.5652(3) 0.2378(3) 0.7057(2) 0.0775(10) Uani 1 1 d . . . . .
O2 O 0.4422(3) 0.3516(3) 0.4669(2) 0.0607(7) Uani 1 1 d . . . . .
O3 O 0.1728(4) 0.1446(3) 0.5760(3) 0.1014(13) Uani 1 1 d . . . . .
Cl Cl 0.36865(10) 0.84979(10) 0.83157(8) 0.0522(4) Uani 0.894(3) 1 d D . P A 1
Re Re 0.39242(2) 0.39035(2) 0.67775(2) 0.03546(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1656(9) 0.9208(8) 0.4728(8) 0.066(3) Uani 0.106(3) 1 d D . P A 2
C4 C 0.1843(14) 0.7021(9) 0.4713(3) 0.060 Uiso 0.106(3) 1 d DG U P A 2
C5 C 0.1561(11) 0.7666(9) 0.4120(4) 0.060 Uiso 0.106(3) 1 d DG U P A 2
C6 C 0.120(3) 0.7072(13) 0.3037(4) 0.060 Uiso 0.106(3) 1 d DG U P A 2
H6 H 0.1014 0.7504 0.2640 0.072 Uiso 0.106(3) 1 calc R U P A 2
C7 C 0.113(3) 0.5834(14) 0.2548(3) 0.060 Uiso 0.106(3) 1 d G U P A 2
H7 H 0.0887 0.5436 0.1824 0.072 Uiso 0.106(3) 1 calc R U P A 2
C8 C 0.141(3) 0.5189(11) 0.3142(5) 0.060 Uiso 0.106(3) 1 d G U P A 2
H8 H 0.1358 0.4360 0.2814 0.072 Uiso 0.106(3) 1 calc R U P A 2
C9 C 0.1767(18) 0.5783(9) 0.4224(5) 0.060 Uiso 0.106(3) 1 d G U P A 2
H9 H 0.1956 0.5351 0.4621 0.072 Uiso 0.106(3) 1 calc R U P 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
C1 O1 1.147(4) . ?
C1 Re 1.923(4) . ?
C1A C1B 1.340(5) . ?
C1A N1A 1.377(4) . ?
C1B N1B 1.371(4) . ?
C1C N1A 1.321(4) . ?
C1C N1B 1.343(4) . ?
C1D N1B 1.507(4) . ?
C1D C1K 1.540(4) . ?
C1D C1E 1.551(4) . ?
C1D C1Q 1.543(4) . ?
C1D C4 1.551(4) . ?
C1E C1J 1.377(5) . ?
C1E C1F 1.399(5) . ?
C1F C1G 1.387(5) . ?
C1G C1H 1.389(6) . ?
C1H C1I 1.366(6) . ?
C1I C1J 1.384(5) . ?
C1K C1L 1.380(4) . ?
C1K C1P 1.402(4) . ?
C1L C1M 1.390(5) . ?
C1M C1N 1.359(6) . ?
C1N C1O 1.370(6) . ?
C1O C1P 1.382(5) . ?
C1Q C1R 1.388(5) . ?
C1Q C1V 1.409(5) . ?
C1R C1S 1.392(5) . ?
C1S C1T 1.371(6) . ?
C1T C1U 1.378(6) . ?
C1U C1V 1.386(5) . ?
C1V Cl 1.730(4) . ?
C2 O2 1.154(4) . ?
C2 Re 1.900(4) . ?
C2A N2A 1.339(4) . ?
C2A C2B 1.377(5) . ?
C2B C2C 1.339(6) . ?
C2C C2D 1.393(6) . ?
C2D C2L 1.406(5) . ?
C2D C2E 1.433(6) . ?
C2E C2F 1.344(6) . ?
C2F C2G 1.414(6) . ?
C2G C2H 1.388(6) . ?
C2G C2K 1.400(5) . ?
C2H C2I 1.346(6) . ?
C2I C2J 1.401(6) . ?
C2J N2B 1.337(4) . ?
C2K N2B 1.363(4) . ?
C2K C2L 1.429(5) . ?
C2L N2A 1.350(4) . ?
C3 O3 1.149(4) . ?
C3 Re 1.924(4) . ?
N1A Re 2.190(3) . ?
N2A Re 2.171(3) . ?
N2B Re 2.179(3) . ?
Cl1 C5 1.730(4) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?

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
O1 C1 Re 177.1(4) . . ?
C1B C1A N1A 109.4(3) . . ?
C1A C1B N1B 107.1(3) . . ?
N1A C1C N1B 111.5(3) . . ?
N1B C1D C1K 108.6(2) . . ?
N1B C1D C1E 110.0(2) . . ?
C1K C1D C1E 108.2(2) . . ?
N1B C1D C1Q 105.4(2) . . ?
C1K C1D C1Q 113.7(2) . . ?
C1E C1D C1Q 110.8(3) . . ?
N1B C1D C4 106.3(4) . . ?
C1K C1D C4 111.5(5) . . ?
C1Q C1D C4 110.8(6) . . ?
C1J C1E C1F 118.1(3) . . ?
C1J C1E C1D 123.9(3) . . ?
C1F C1E C1D 118.0(3) . . ?
C1G C1F C1E 120.4(4) . . ?
C1H C1G C1F 120.2(4) . . ?
C1I C1H C1G 119.4(4) . . ?
C1H C1I C1J 120.5(4) . . ?
C1E C1J C1I 121.4(4) . . ?
C1L C1K C1P 118.1(3) . . ?
C1L C1K C1D 122.9(3) . . ?
C1P C1K C1D 119.0(3) . . ?
C1K C1L C1M 120.4(4) . . ?
C1N C1M C1L 120.6(4) . . ?
C1M C1N C1O 120.2(4) . . ?
C1N C1O C1P 120.0(4) . . ?
C1O C1P C1K 120.5(4) . . ?
C1R C1Q C1V 116.7(3) . . ?
C1R C1Q C1D 120.8(3) . . ?
C1V C1Q C1D 122.6(3) . . ?
C1Q C1R C1S 122.2(4) . . ?
C1T C1S C1R 119.6(4) . . ?
C1S C1T C1U 120.1(4) . . ?
C1T C1U C1V 120.3(4) . . ?
C1U C1V C1Q 121.1(4) . . ?
C1U C1V Cl 116.0(3) . . ?
C1Q C1V Cl 122.8(3) . . ?
O2 C2 Re 178.0(3) . . ?
N2A C2A C2B 122.5(4) . . ?
C2C C2B C2A 120.6(4) . . ?
C2B C2C C2D 119.3(4) . . ?
C2C C2D C2L 117.6(4) . . ?
C2C C2D C2E 124.4(4) . . ?
C2L C2D C2E 118.1(4) . . ?
C2F C2E C2D 121.4(4) . . ?
C2E C2F C2G 121.6(4) . . ?
C2H C2G C2K 116.4(4) . . ?
C2H C2G C2F 124.9(4) . . ?
C2K C2G C2F 118.7(4) . . ?
C2I C2H C2G 121.2(4) . . ?
C2H C2I C2J 119.3(4) . . ?
N2B C2J C2I 122.1(4) . . ?
N2B C2K C2G 123.5(3) . . ?
N2B C2K C2L 116.3(3) . . ?
C2G C2K C2L 120.2(3) . . ?
N2A C2L C2D 122.6(3) . . ?
N2A C2L C2K 117.6(3) . . ?
C2D C2L C2K 119.8(3) . . ?
O3 C3 Re 176.1(4) . . ?
C1C N1A C1A 105.4(3) . . ?
C1C N1A Re 127.1(2) . . ?
C1A N1A Re 127.4(2) . . ?
C1C N1B C1B 106.5(3) . . ?
C1C N1B C1D 124.4(3) . . ?
C1B N1B C1D 129.0(3) . . ?
C2A N2A C2L 117.4(3) . . ?
C2A N2A Re 127.7(2) . . ?
C2L N2A Re 114.9(2) . . ?
C2J N2B C2K 117.5(3) . . ?
C2J N2B Re 127.3(3) . . ?
C2K N2B Re 114.7(2) . . ?
C2 Re C3 89.32(17) . . ?
C2 Re C1 88.51(15) . . ?
C3 Re C1 88.30(17) . . ?
C2 Re N2A 98.92(13) . . ?
C3 Re N2A 171.68(14) . . ?
C1 Re N2A 93.01(13) . . ?
C2 Re N2B 171.30(12) . . ?
C3 Re N2B 96.33(15) . . ?
C1 Re N2B 98.23(13) . . ?
N2A Re N2B 75.35(10) . . ?
C2 Re N1A 90.70(12) . . ?
C3 Re N1A 94.97(14) . . ?
C1 Re N1A 176.63(13) . . ?
N2A Re N1A 83.88(9) . . ?
N2B Re N1A 82.25(10) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C1D 124.2(4) . . ?
C9 C4 C1D 115.8(4) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Cl1 120.0 . . ?
C4 C5 Cl1 120.0 . . ?
C5 C6 C7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C4 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
N1A C1A C1B N1B 1.3(4) . . . . ?
N1B C1D C1E C1J -20.4(4) . . . . ?
C1K C1D C1E C1J -138.9(3) . . . . ?
C1Q C1D C1E C1J 95.8(4) . . . . ?
N1B C1D C1E C1F 161.7(3) . . . . ?
C1K C1D C1E C1F 43.2(4) . . . . ?
C1Q C1D C1E C1F -82.1(4) . . . . ?
C1J C1E C1F C1G -0.9(5) . . . . ?
C1D C1E C1F C1G 177.1(3) . . . . ?
C1E C1F C1G C1H 0.8(6) . . . . ?
C1F C1G C1H C1I 0.7(6) . . . . ?
C1G C1H C1I C1J -2.1(6) . . . . ?
C1F C1E C1J C1I -0.4(5) . . . . ?
C1D C1E C1J C1I -178.3(3) . . . . ?
C1H C1I C1J C1E 1.9(6) . . . . ?
N1B C1D C1K C1L 114.3(3) . . . . ?
C1E C1D C1K C1L -126.3(3) . . . . ?
C1Q C1D C1K C1L -2.7(4) . . . . ?
C4 C1D C1K C1L -128.9(6) . . . . ?
N1B C1D C1K C1P -67.9(4) . . . . ?
C1E C1D C1K C1P 51.5(4) . . . . ?
C1Q C1D C1K C1P 175.0(3) . . . . ?
C4 C1D C1K C1P 48.9(6) . . . . ?
C1P C1K C1L C1M 4.2(5) . . . . ?
C1D C1K C1L C1M -178.0(3) . . . . ?
C1K C1L C1M C1N -1.6(6) . . . . ?
C1L C1M C1N C1O -1.4(7) . . . . ?
C1M C1N C1O C1P 1.7(7) . . . . ?
C1N C1O C1P C1K 1.0(6) . . . . ?
C1L C1K C1P C1O -3.9(5) . . . . ?
C1D C1K C1P C1O 178.2(3) . . . . ?
N1B C1D C1Q C1R 126.8(3) . . . . ?
C1K C1D C1Q C1R -114.4(3) . . . . ?
C1E C1D C1Q C1R 7.7(4) . . . . ?
C4 C1D C1Q C1R 12.1(5) . . . . ?
N1B C1D C1Q C1V -52.6(4) . . . . ?
C1K C1D C1Q C1V 66.2(4) . . . . ?
C1E C1D C1Q C1V -171.6(3) . . . . ?
C4 C1D C1Q C1V -167.2(5) . . . . ?
C1V C1Q C1R C1S 0.0(5) . . . . ?
C1D C1Q C1R C1S -179.4(3) . . . . ?
C1Q C1R C1S C1T -0.8(5) . . . . ?
C1R C1S C1T C1U 0.7(6) . . . . ?
C1S C1T C1U C1V 0.1(6) . . . . ?
C1T C1U C1V C1Q -0.9(5) . . . . ?
C1T C1U C1V Cl 178.8(3) . . . . ?
C1R C1Q C1V C1U 0.8(5) . . . . ?
C1D C1Q C1V C1U -179.8(3) . . . . ?
C1R C1Q C1V Cl -178.9(2) . . . . ?
C1D C1Q C1V Cl 0.5(4) . . . . ?
N2A C2A C2B C2C -2.5(6) . . . . ?
C2A C2B C2C C2D 1.9(6) . . . . ?
C2B C2C C2D C2L 0.5(5) . . . . ?
C2B C2C C2D C2E -178.8(4) . . . . ?
C2C C2D C2E C2F -178.1(4) . . . . ?
C2L C2D C2E C2F 2.6(6) . . . . ?
C2D C2E C2F C2G 1.5(6) . . . . ?
C2E C2F C2G C2H 177.6(4) . . . . ?
C2E C2F C2G C2K -3.2(6) . . . . ?
C2K C2G C2H C2I 1.8(6) . . . . ?
C2F C2G C2H C2I -178.9(4) . . . . ?
C2G C2H C2I C2J -2.1(7) . . . . ?
C2H C2I C2J N2B 0.4(6) . . . . ?
C2H C2G C2K N2B 0.1(5) . . . . ?
C2F C2G C2K N2B -179.2(3) . . . . ?
C2H C2G C2K C2L -179.9(3) . . . . ?
C2F C2G C2K C2L 0.8(5) . . . . ?
C2C C2D C2L N2A -2.6(5) . . . . ?
C2E C2D C2L N2A 176.7(3) . . . . ?
C2C C2D C2L C2K 175.8(3) . . . . ?
C2E C2D C2L C2K -4.9(5) . . . . ?
N2B C2K C2L N2A 1.7(4) . . . . ?
C2G C2K C2L N2A -178.3(3) . . . . ?
N2B C2K C2L C2D -176.7(3) . . . . ?
C2G C2K C2L C2D 3.3(5) . . . . ?
N1B C1C N1A C1A 0.2(4) . . . . ?
N1B C1C N1A Re -177.70(18) . . . . ?
C1B C1A N1A C1C -0.9(4) . . . . ?
C1B C1A N1A Re 177.0(2) . . . . ?
N1A C1C N1B C1B 0.6(4) . . . . ?
N1A C1C N1B C1D 177.9(3) . . . . ?
C1A C1B N1B C1C -1.1(4) . . . . ?
C1A C1B N1B C1D -178.3(3) . . . . ?
C1K C1D N1B C1C -161.0(3) . . . . ?
C1E C1D N1B C1C 80.7(3) . . . . ?
C1Q C1D N1B C1C -38.8(4) . . . . ?
C4 C1D N1B C1C 78.9(7) . . . . ?
C1K C1D N1B C1B 15.6(4) . . . . ?
C1E C1D N1B C1B -102.6(4) . . . . ?
C1Q C1D N1B C1B 137.8(3) . . . . ?
C4 C1D N1B C1B -104.5(7) . . . . ?
C2B C2A N2A C2L 0.4(5) . . . . ?
C2B C2A N2A Re 177.4(3) . . . . ?
C2D C2L N2A C2A 2.1(5) . . . . ?
C2K C2L N2A C2A -176.3(3) . . . . ?
C2D C2L N2A Re -175.2(2) . . . . ?
C2K C2L N2A Re 6.4(3) . . . . ?
C2I C2J N2B C2K 1.4(5) . . . . ?
C2I C2J N2B Re -170.3(3) . . . . ?
C2G C2K N2B C2J -1.7(5) . . . . ?
C2L C2K N2B C2J 178.3(3) . . . . ?
C2G C2K N2B Re 171.1(3) . . . . ?
C2L C2K N2B Re -8.9(3) . . . . ?
N1B C1D C4 C5 168.1(9) . . . . ?
C1K C1D C4 C5 50.0(12) . . . . ?
C1Q C1D C4 C5 -77.8(11) . . . . ?
N1B C1D C4 C9 -12.0(6) . . . . ?
C1K C1D C4 C9 -130.2(5) . . . . ?
C1Q C1D C4 C9 102.0(5) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C1D C4 C5 C6 179.8(15) . . . . ?
C9 C4 C5 Cl1 180.0 . . . . ?
C1D C4 C5 Cl1 -0.2(15) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
Cl1 C5 C6 C7 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C1D C4 C9 C8 -179.8(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1C H1C O2 0.93 2.41 3.340(4) 174.9 2_666
C2A H2A O2 0.93 2.65 3.172(5) 116.3 2_666

_refine_diff_density_max         1.015
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.086




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
