# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2026701'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2( C29 H19 F3 N7 O5 Re), C H Cl3'
_chemical_formula_sum            'C59 H39 Cl3 F6 N14 O10 Re2'
_chemical_formula_weight         1696.79

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   14.505(3)
_cell_length_b                   14.735(4)
_cell_length_c                   16.023(4)
_cell_angle_alpha                70.934(19)
_cell_angle_beta                 70.211(19)
_cell_angle_gamma                82.934(13)
_cell_volume                     3045.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9514
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.47


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    4.193
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3804
_exptl_absorpt_correction_T_max  0.5477
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            83835
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13960
_reflns_number_gt                12210
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
To adapt C3_v_ symmetry the 1-2 and 1-3 distances in disordered solvent 
(CHCl_3_) were restrained to the same value in both residues. 
Atomic displacement parameters for all disordered atoms were restrained with 
similarity restraint SIMU, isotropic restrain ISOR and enhanced rigid bond 
restraint RIGU.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+2.1342P] 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         13960
_refine_ls_number_parameters     886
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_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_1 Re 0.23287(2) 0.55135(2) 0.95681(2) 0.01551(3) Uani 1 1 d . . . . .
O1_1 O 0.10426(15) 0.40218(16) 0.95485(14) 0.0342(5) Uani 1 1 d . . . . .
C2_1 C 0.27976(18) 0.5927(2) 0.82174(18) 0.0215(5) Uani 1 1 d . . . . .
O2_1 O 0.31206(14) 0.61374(16) 0.74216(13) 0.0299(4) Uani 1 1 d . . . . .
C3_1 C 0.33831(18) 0.46098(18) 0.95195(16) 0.0195(5) Uani 1 1 d . . . . .
O3_1 O 0.40178(14) 0.40532(14) 0.95291(13) 0.0266(4) Uani 1 1 d . . . . .
C1_1 C 0.15183(19) 0.4585(2) 0.95625(17) 0.0228(5) Uani 1 1 d . . . . .
N1_2 N 0.32625(15) 0.65805(15) 0.95339(14) 0.0190(4) Uani 1 1 d . . . . .
N2_2 N 0.30175(16) 0.71977(16) 1.00253(14) 0.0206(4) Uani 1 1 d . . . . .
C3_2 C 0.38460(18) 0.76580(18) 0.98150(17) 0.0196(5) Uani 1 1 d . . . . .
C4_2 C 0.45908(18) 0.73116(18) 0.91805(16) 0.0191(5) Uani 1 1 d . . . . .
N5_2 N 0.42113(15) 0.66371(16) 0.90015(14) 0.0208(4) Uani 1 1 d . . . . .
C1_3 C 0.3858(2) 0.8405(2) 1.02592(19) 0.0265(5) Uani 1 1 d . . . . .
F2_3 F 0.29680(12) 0.85168(13) 1.08508(12) 0.0331(4) Uani 1 1 d . . . . .
F3_3 F 0.41201(14) 0.92629(12) 0.96296(13) 0.0401(4) Uani 1 1 d . . . . .
F4_3 F 0.44708(13) 0.81807(14) 1.07608(12) 0.0360(4) Uani 1 1 d . . . . .
C1_4 C 0.56446(19) 0.75269(19) 0.87439(17) 0.0217(5) Uani 1 1 d . . . . .
O2_4 O 0.61954(14) 0.72188(15) 0.81409(14) 0.0293(4) Uani 1 1 d . . . . .
O3_4 O 0.58987(14) 0.80978(15) 0.91243(14) 0.0293(4) Uani 1 1 d . . . . .
C4_4 C 0.6933(2) 0.8291(2) 0.8861(2) 0.0341(7) Uani 1 1 d . . . . .
H4A_4 H 0.723693 0.847750 0.817602 0.041 Uiso 1 1 calc R U . . .
H4AB_4 H 0.728265 0.771693 0.914671 0.041 Uiso 1 1 calc R U . . .
C5_4 C 0.6968(2) 0.9107(2) 0.9224(2) 0.0378(7) Uani 1 1 d . . . . .
H5A_4 H 0.764874 0.921411 0.914926 0.057 Uiso 1 1 calc R U . . .
H5B_4 H 0.657918 0.894509 0.988478 0.057 Uiso 1 1 calc R U . . .
H5C_4 H 0.669889 0.969157 0.887262 0.057 Uiso 1 1 calc R U . . .
N1_5 N 0.11310(14) 0.65412(15) 0.99184(14) 0.0172(4) Uani 1 1 d . . . . .
C2_5 C 0.07827(17) 0.72506(18) 0.93111(16) 0.0184(5) Uani 1 1 d . . . . .
C3_5 C 0.01735(18) 0.79759(19) 0.95738(17) 0.0211(5) Uani 1 1 d . . . . .
H3_5 H -0.004141 0.847136 0.912371 0.025 Uiso 1 1 calc R U . . .
C4_5 C -0.01270(18) 0.79855(19) 1.04919(17) 0.0201(5) Uani 1 1 d . . . . .
C5_5 C 0.01849(18) 0.72264(19) 1.11261(17) 0.0203(5) Uani 1 1 d . . . . .
H5_5 H -0.002615 0.718897 1.176594 0.024 Uiso 1 1 calc R U . . .
C6_5 C 0.08030(17) 0.65266(18) 1.08224(16) 0.0172(5) Uani 1 1 d . . . . .
C7_5 C 0.11437(17) 0.57069(18) 1.14752(16) 0.0183(5) Uani 1 1 d . . . . .
C8_5 C 0.07766(18) 0.55041(19) 1.24417(17) 0.0206(5) Uani 1 1 d . . . . .
H8_5 H 0.029267 0.590990 1.271567 0.025 Uiso 1 1 calc R U . . .
C9_5 C 0.11297(18) 0.4701(2) 1.29948(17) 0.0226(5) Uani 1 1 d . . . . .
H9_5 H 0.089382 0.455457 1.365354 0.027 Uiso 1 1 calc R U . . .
C10_5 C 0.18243(19) 0.4117(2) 1.25841(17) 0.0229(5) Uani 1 1 d . . . . .
H10_5 H 0.206918 0.356188 1.295462 0.027 Uiso 1 1 calc R U . . .
C11_5 C 0.21597(18) 0.43533(19) 1.16233(17) 0.0208(5) Uani 1 1 d . . . . .
H11_5 H 0.264065 0.395148 1.134034 0.025 Uiso 1 1 calc R U . . .
N12_5 N 0.18268(15) 0.51360(15) 1.10726(14) 0.0176(4) Uani 1 1 d . . . . .
C1_6 C 0.10224(18) 0.72418(19) 0.83334(17) 0.0204(5) Uani 1 1 d . . . . .
N2_6 N 0.15331(18) 0.79927(18) 0.76712(16) 0.0280(5) Uani 1 1 d . . . . .
C3_6 C 0.1696(2) 0.8026(2) 0.6786(2) 0.0345(7) Uani 1 1 d . . . . .
H3_6 H 0.206985 0.854125 0.630310 0.041 Uiso 1 1 calc R U . . .
C4_6 C 0.1351(2) 0.7354(2) 0.65363(19) 0.0348(7) Uani 1 1 d . . . . .
H4_6 H 0.147781 0.741396 0.589873 0.042 Uiso 1 1 calc R U . . .
C5_6 C 0.0819(2) 0.6593(2) 0.72278(19) 0.0310(6) Uani 1 1 d . . . . .
H5_6 H 0.057086 0.612195 0.707561 0.037 Uiso 1 1 calc R U . . .
C6_6 C 0.06515(19) 0.6530(2) 0.81534(18) 0.0247(5) Uani 1 1 d . . . . .
H6_6 H 0.029308 0.601217 0.864725 0.030 Uiso 1 1 calc R U . . .
C1_7 C -0.07307(18) 0.8793(2) 1.07567(19) 0.0236(5) Uani 1 1 d . . . . .
N2_7 N -0.10388(17) 0.94442(18) 1.00832(18) 0.0297(5) Uani 1 1 d . . . . .
C3_7 C -0.1547(2) 1.0207(2) 1.0285(3) 0.0387(7) Uani 1 1 d . . . . .
H3_7 H -0.176886 1.066586 0.981600 0.046 Uiso 1 1 calc R U . . .
C4_7 C -0.1769(2) 1.0369(2) 1.1125(3) 0.0380(7) Uani 1 1 d . . . . .
H4_7 H -0.213144 1.092515 1.123202 0.046 Uiso 1 1 calc R U . . .
C5_7 C -0.1455(2) 0.9710(3) 1.1812(2) 0.0393(7) Uani 1 1 d . . . . .
H5_7 H -0.158803 0.980889 1.239844 0.047 Uiso 1 1 calc R U . . .
C6_7 C -0.0939(2) 0.8895(2) 1.1634(2) 0.0317(6) Uani 1 1 d . . . . .
H6_7 H -0.073431 0.841844 1.210389 0.038 Uiso 1 1 calc R U . . .
Re1_11 Re 0.74971(2) 0.51678(2) 0.47806(2) 0.01633(3) Uani 1 1 d . . . . .
C1_11 C 0.67040(19) 0.4204(2) 0.48040(17) 0.0237(5) Uani 1 1 d . . . . .
O1_11 O 0.62414(16) 0.36277(17) 0.47981(15) 0.0399(5) Uani 1 1 d . . . . .
C2_11 C 0.79416(18) 0.55616(19) 0.34286(17) 0.0209(5) Uani 1 1 d . . . . .
O2_11 O 0.82357(14) 0.57673(16) 0.26350(12) 0.0294(4) Uani 1 1 d . . . . .
C3_11 C 0.85718(19) 0.42827(19) 0.47324(16) 0.0209(5) Uani 1 1 d . . . . .
O3_11 O 0.92166(14) 0.37396(15) 0.47438(13) 0.0287(4) Uani 1 1 d . . . . .
N1_12 N 0.83719(16) 0.63151(16) 0.46827(14) 0.0203(4) Uani 1 1 d . . . . .
N2_12 N 0.81137(16) 0.68817(16) 0.52313(14) 0.0224(4) Uani 1 1 d . . . . .
C3_12 C 0.87670(19) 0.75884(19) 0.48206(17) 0.0208(5) Uani 1 1 d . . . . .
C4_12 C 0.94373(18) 0.74285(19) 0.40179(17) 0.0217(5) Uani 1 1 d . . . . .
N5_12 N 0.91741(15) 0.66296(16) 0.39438(15) 0.0221(4) Uani 1 1 d . . . . .
C1_13 C 0.8717(2) 0.8357(2) 0.52482(19) 0.0299(6) Uani 1 1 d . . . . .
F2_13 F 0.80387(17) 0.81755(14) 0.60904(13) 0.0502(5) Uani 1 1 d . . . . .
F3_13 F 0.84837(14) 0.92163(12) 0.47401(13) 0.0389(4) Uani 1 1 d . . . . .
F4_13 F 0.95682(15) 0.84698(15) 0.53515(14) 0.0441(5) Uani 1 1 d . . . . .
C1_14 C 1.0271(2) 0.7992(2) 0.32852(18) 0.0262(5) Uani 1 1 d . . . . .
O2_14 O 1.09120(15) 0.76822(16) 0.27307(15) 0.0344(5) Uani 1 1 d . . . . .
O3_14 O 1.01918(14) 0.88979(15) 0.32991(14) 0.0298(4) Uani 1 1 d . . . . .
C4_14 C 1.0898(2) 0.9582(2) 0.2553(2) 0.0327(6) Uani 1 1 d . . . . .
H4A_14 H 1.082425 0.965585 0.194164 0.039 Uiso 1 1 calc R U . . .
H4AB_14 H 1.157647 0.936547 0.253308 0.039 Uiso 1 1 calc R U . . .
C5_14 C 1.0665(3) 1.0515(3) 0.2785(3) 0.0475(8) Uani 1 1 d . . . . .
H5A_14 H 1.108342 1.102173 0.228333 0.071 Uiso 1 1 calc R U . . .
H5B_14 H 1.078464 1.043937 0.337019 0.071 Uiso 1 1 calc R U . . .
H5C_14 H 0.997559 1.069022 0.285053 0.071 Uiso 1 1 calc R U . . .
N1_15 N 0.62943(15) 0.62015(15) 0.51318(13) 0.0175(4) Uani 1 1 d . . . . .
C2_15 C 0.59959(18) 0.69500(18) 0.45159(16) 0.0186(5) Uani 1 1 d . . . . .
C3_15 C 0.54546(18) 0.77102(19) 0.47708(17) 0.0203(5) Uani 1 1 d . . . . .
H3_15 H 0.528327 0.823513 0.431350 0.024 Uiso 1 1 calc R U . . .
C4_15 C 0.51571(18) 0.77158(19) 0.56909(17) 0.0207(5) Uani 1 1 d . . . . .
C5_15 C 0.54209(18) 0.69260(19) 0.63338(16) 0.0198(5) Uani 1 1 d . . . . .
H5_15 H 0.521425 0.688896 0.697335 0.024 Uiso 1 1 calc R U . . .
C6_15 C 0.59871(17) 0.61934(18) 0.60353(16) 0.0179(5) Uani 1 1 d . . . . .
C7_15 C 0.63142(17) 0.53635(18) 0.66882(16) 0.0180(5) Uani 1 1 d . . . . .
C8_15 C 0.59236(18) 0.51484(19) 0.76522(16) 0.0206(5) Uani 1 1 d . . . . .
H8_15 H 0.543020 0.554938 0.792286 0.025 Uiso 1 1 calc R U . . .
C9_15 C 0.62649(19) 0.4341(2) 0.82118(17) 0.0229(5) Uani 1 1 d . . . . .
H9_15 H 0.601032 0.418354 0.887094 0.028 Uiso 1 1 calc R U . . .
C10_15 C 0.69783(19) 0.37690(19) 0.78001(17) 0.0217(5) Uani 1 1 d . . . . .
H10_15 H 0.722071 0.321196 0.817110 0.026 Uiso 1 1 calc R U . . .
C11_15 C 0.73361(18) 0.40197(19) 0.68365(17) 0.0210(5) Uani 1 1 d . . . . .
H11_15 H 0.783242 0.362869 0.655430 0.025 Uiso 1 1 calc R U . . .
N12_15 N 0.70057(15) 0.47965(16) 0.62872(14) 0.0185(4) Uani 1 1 d . . . . .
C1_16 C 0.62086(18) 0.69555(19) 0.35376(17) 0.0205(5) Uani 1 1 d . . . . .
N2_16 N 0.66624(17) 0.77410(17) 0.28814(15) 0.0262(5) Uani 1 1 d . . . . .
C3_16 C 0.6790(2) 0.7800(2) 0.19937(19) 0.0324(6) Uani 1 1 d . . . . .
H3_16 H 0.712483 0.833942 0.151394 0.039 Uiso 1 1 calc R U . . .
C4_16 C 0.6462(2) 0.7122(2) 0.17393(18) 0.0315(6) Uani 1 1 d . . . . .
H4_16 H 0.656199 0.720114 0.110232 0.038 Uiso 1 1 calc R U . . .
C5_16 C 0.5984(2) 0.6326(2) 0.24297(18) 0.0277(6) Uani 1 1 d . . . . .
H5_16 H 0.574559 0.585020 0.227604 0.033 Uiso 1 1 calc R U . . .
C6_16 C 0.58589(19) 0.6236(2) 0.33482(17) 0.0226(5) Uani 1 1 d . . . . .
H6_16 H 0.554091 0.569393 0.383747 0.027 Uiso 1 1 calc R U . . .
C1_17 C 0.45771(19) 0.85368(19) 0.59588(18) 0.0236(5) Uani 1 1 d . . . . .
N2_17 N 0.41276(17) 0.90983(17) 0.53556(17) 0.0282(5) Uani 1 1 d . . . . .
C3_17 C 0.3634(2) 0.9866(2) 0.5558(2) 0.0336(6) Uani 1 1 d . . . . .
H3_17 H 0.331507 1.026928 0.513818 0.040 Uiso 1 1 calc R U . . .
C4_17 C 0.3559(2) 1.0110(2) 0.6344(2) 0.0388(7) Uani 1 1 d . . . . .
H4_17 H 0.319893 1.066514 0.645845 0.047 Uiso 1 1 calc R U . . .
C5_17 C 0.4022(3) 0.9527(2) 0.6957(2) 0.0403(8) Uani 1 1 d . . . . .
H5_17 H 0.398435 0.967249 0.750377 0.048 Uiso 1 1 calc R U . . .
C6_17 C 0.4540(2) 0.8730(2) 0.67648(19) 0.0346(7) Uani 1 1 d . . . . .
H6_17 H 0.486630 0.831871 0.717503 0.042 Uiso 1 1 calc R U . . .
C1_21 C 0.34098(16) 0.88156(16) 0.3678(2) 0.0451(9) Uani 0.794(3) 1 d D U P A 1
H1_21 H 0.364828 0.863808 0.422910 0.054 Uiso 0.794(3) 1 calc R U P A 1
Cl2_21 Cl 0.23081(15) 0.82366(17) 0.40085(12) 0.0869(8) Uani 0.794(3) 1 d D U P
A 1
Cl3_21 Cl 0.32410(15) 1.00550(10) 0.33162(14) 0.0700(5) Uani 0.794(3) 1 d D U P
A 1
Cl4_21 Cl 0.42844(16) 0.84488(19) 0.27957(12) 0.0938(8) Uani 0.794(3) 1 d D U P
A 1
C1_121 C 0.3400(4) 0.8850(5) 0.3737(5) 0.066(2) Uani 0.206(3) 1 d D U P A 2
H1_121 H 0.369344 0.866164 0.425217 0.079 Uiso 0.206(3) 1 calc R U P A 2
Cl2_121 Cl 0.3719(7) 0.7999(5) 0.3144(6) 0.091(2) Uani 0.206(3) 1 d D U P A 2
Cl3_121 Cl 0.2131(4) 0.8915(7) 0.4199(4) 0.0793(19) Uani 0.206(3) 1 d D U P A 2
Cl4_121 Cl 0.3844(7) 0.9962(5) 0.2966(7) 0.113(2) Uani 0.206(3) 1 d D 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
Re1_1 C3_1 1.899(3) . ?
Re1_1 C1_1 1.914(3) . ?
Re1_1 C2_1 1.939(3) . ?
Re1_1 N12_5 2.165(2) . ?
Re1_1 N1_2 2.174(2) . ?
Re1_1 N1_5 2.208(2) . ?
O1_1 C1_1 1.153(3) . ?
C2_1 O2_1 1.146(3) . ?
C3_1 O3_1 1.156(3) . ?
N1_2 N2_2 1.331(3) . ?
N1_2 N5_2 1.347(3) . ?
N2_2 C3_2 1.340(3) . ?
C3_2 C4_2 1.386(3) . ?
C3_2 C1_3 1.498(4) . ?
C4_2 N5_2 1.342(3) . ?
C4_2 C1_4 1.475(3) . ?
C1_3 F4_3 1.335(3) . ?
C1_3 F3_3 1.336(3) . ?
C1_3 F2_3 1.346(3) . ?
C1_4 O2_4 1.205(3) . ?
C1_4 O3_4 1.333(3) . ?
O3_4 C4_4 1.452(3) . ?
C4_4 C5_4 1.509(4) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4AB_4 0.9900 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
N1_5 C2_5 1.354(3) . ?
N1_5 C6_5 1.357(3) . ?
C2_5 C3_5 1.382(4) . ?
C2_5 C1_6 1.489(3) . ?
C3_5 C4_5 1.390(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.390(4) . ?
C4_5 C1_7 1.478(4) . ?
C5_5 C6_5 1.382(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.475(3) . ?
C7_5 N12_5 1.350(3) . ?
C7_5 C8_5 1.396(3) . ?
C8_5 C9_5 1.386(4) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.377(4) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.383(3) . ?
C10_5 H10_5 0.9500 . ?
C11_5 N12_5 1.352(3) . ?
C11_5 H11_5 0.9500 . ?
C1_6 N2_6 1.342(4) . ?
C1_6 C6_6 1.384(4) . ?
N2_6 C3_6 1.342(4) . ?
C3_6 C4_6 1.382(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.379(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.392(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 N2_7 1.353(4) . ?
C1_7 C6_7 1.389(4) . ?
N2_7 C3_7 1.336(4) . ?
C3_7 C4_7 1.367(5) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.376(5) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.393(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
Re1_11 C3_11 1.903(3) . ?
Re1_11 C1_11 1.918(3) . ?
Re1_11 C2_11 1.942(3) . ?
Re1_11 N12_15 2.169(2) . ?
Re1_11 N1_12 2.171(2) . ?
Re1_11 N1_15 2.218(2) . ?
C1_11 O1_11 1.150(3) . ?
C2_11 O2_11 1.142(3) . ?
C3_11 O3_11 1.155(3) . ?
N1_12 N2_12 1.338(3) . ?
N1_12 N5_12 1.346(3) . ?
N2_12 C3_12 1.337(3) . ?
C3_12 C4_12 1.396(3) . ?
C3_12 C1_13 1.487(4) . ?
C4_12 N5_12 1.334(3) . ?
C4_12 C1_14 1.476(4) . ?
C1_13 F3_13 1.337(3) . ?
C1_13 F4_13 1.337(3) . ?
C1_13 F2_13 1.338(3) . ?
C1_14 O2_14 1.210(3) . ?
C1_14 O3_14 1.333(3) . ?
O3_14 C4_14 1.460(3) . ?
C4_14 C5_14 1.509(5) . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4AB_14 0.9900 . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
N1_15 C2_15 1.356(3) . ?
N1_15 C6_15 1.359(3) . ?
C2_15 C3_15 1.380(4) . ?
C2_15 C1_16 1.489(3) . ?
C3_15 C4_15 1.392(3) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.391(3) . ?
C4_15 C1_17 1.483(4) . ?
C5_15 C6_15 1.386(4) . ?
C5_15 H5_15 0.9500 . ?
C6_15 C7_15 1.474(3) . ?
C7_15 N12_15 1.351(3) . ?
C7_15 C8_15 1.392(3) . ?
C8_15 C9_15 1.387(4) . ?
C8_15 H8_15 0.9500 . ?
C9_15 C10_15 1.379(4) . ?
C9_15 H9_15 0.9500 . ?
C10_15 C11_15 1.386(3) . ?
C10_15 H10_15 0.9500 . ?
C11_15 N12_15 1.344(3) . ?
C11_15 H11_15 0.9500 . ?
C1_16 N2_16 1.342(3) . ?
C1_16 C6_16 1.385(4) . ?
N2_16 C3_16 1.346(3) . ?
C3_16 C4_16 1.379(4) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.383(4) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.383(3) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
C1_17 N2_17 1.347(3) . ?
C1_17 C6_17 1.393(4) . ?
N2_17 C3_17 1.334(4) . ?
C3_17 C4_17 1.387(5) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.381(5) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.379(4) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
C1_21 Cl4_21 1.737(2) . ?
C1_21 Cl3_21 1.739(2) . ?
C1_21 Cl2_21 1.741(2) . ?
C1_21 H1_21 1.0000 . ?
C1_121 Cl2_121 1.738(3) . ?
C1_121 Cl4_121 1.739(3) . ?
C1_121 Cl3_121 1.739(3) . ?
C1_121 H1_121 1.0000 . ?

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
C3_1 Re1_1 C1_1 89.62(11) . . ?
C3_1 Re1_1 C2_1 87.08(11) . . ?
C1_1 Re1_1 C2_1 89.88(11) . . ?
C3_1 Re1_1 N12_5 94.36(9) . . ?
C1_1 Re1_1 N12_5 93.25(9) . . ?
C2_1 Re1_1 N12_5 176.56(9) . . ?
C3_1 Re1_1 N1_2 90.33(9) . . ?
C1_1 Re1_1 N1_2 178.46(9) . . ?
C2_1 Re1_1 N1_2 88.58(9) . . ?
N12_5 Re1_1 N1_2 88.28(8) . . ?
C3_1 Re1_1 N1_5 167.61(9) . . ?
C1_1 Re1_1 N1_5 95.89(10) . . ?
C2_1 Re1_1 N1_5 103.97(10) . . ?
N12_5 Re1_1 N1_5 74.30(8) . . ?
N1_2 Re1_1 N1_5 84.45(8) . . ?
O2_1 C2_1 Re1_1 176.1(2) . . ?
O3_1 C3_1 Re1_1 177.1(2) . . ?
O1_1 C1_1 Re1_1 178.9(2) . . ?
N2_2 N1_2 N5_2 112.9(2) . . ?
N2_2 N1_2 Re1_1 127.05(16) . . ?
N5_2 N1_2 Re1_1 120.03(16) . . ?
N1_2 N2_2 C3_2 105.1(2) . . ?
N2_2 C3_2 C4_2 109.0(2) . . ?
N2_2 C3_2 C1_3 120.4(2) . . ?
C4_2 C3_2 C1_3 130.6(2) . . ?
N5_2 C4_2 C3_2 107.8(2) . . ?
N5_2 C4_2 C1_4 119.8(2) . . ?
C3_2 C4_2 C1_4 132.3(2) . . ?
C4_2 N5_2 N1_2 105.2(2) . . ?
F4_3 C1_3 F3_3 107.2(2) . . ?
F4_3 C1_3 F2_3 106.0(2) . . ?
F3_3 C1_3 F2_3 107.2(2) . . ?
F4_3 C1_3 C3_2 112.8(2) . . ?
F3_3 C1_3 C3_2 112.0(2) . . ?
F2_3 C1_3 C3_2 111.3(2) . . ?
O2_4 C1_4 O3_4 125.2(2) . . ?
O2_4 C1_4 C4_2 124.7(2) . . ?
O3_4 C1_4 C4_2 110.1(2) . . ?
C1_4 O3_4 C4_4 117.7(2) . . ?
O3_4 C4_4 C5_4 105.2(2) . . ?
O3_4 C4_4 H4A_4 110.7 . . ?
C5_4 C4_4 H4A_4 110.7 . . ?
O3_4 C4_4 H4AB_4 110.7 . . ?
C5_4 C4_4 H4AB_4 110.7 . . ?
H4A_4 C4_4 H4AB_4 108.8 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_5 N1_5 C6_5 117.2(2) . . ?
C2_5 N1_5 Re1_1 126.63(16) . . ?
C6_5 N1_5 Re1_1 115.58(16) . . ?
N1_5 C2_5 C3_5 122.2(2) . . ?
N1_5 C2_5 C1_6 119.8(2) . . ?
C3_5 C2_5 C1_6 117.9(2) . . ?
C2_5 C3_5 C4_5 120.5(2) . . ?
C2_5 C3_5 H3_5 119.8 . . ?
C4_5 C3_5 H3_5 119.8 . . ?
C5_5 C4_5 C3_5 117.3(2) . . ?
C5_5 C4_5 C1_7 122.6(2) . . ?
C3_5 C4_5 C1_7 120.2(2) . . ?
C6_5 C5_5 C4_5 119.8(2) . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C4_5 C5_5 H5_5 120.1 . . ?
N1_5 C6_5 C5_5 122.9(2) . . ?
N1_5 C6_5 C7_5 115.8(2) . . ?
C5_5 C6_5 C7_5 121.3(2) . . ?
N12_5 C7_5 C8_5 121.5(2) . . ?
N12_5 C7_5 C6_5 115.0(2) . . ?
C8_5 C7_5 C6_5 123.5(2) . . ?
C9_5 C8_5 C7_5 118.9(2) . . ?
C9_5 C8_5 H8_5 120.5 . . ?
C7_5 C8_5 H8_5 120.5 . . ?
C10_5 C9_5 C8_5 119.6(2) . . ?
C10_5 C9_5 H9_5 120.2 . . ?
C8_5 C9_5 H9_5 120.2 . . ?
C9_5 C10_5 C11_5 118.9(2) . . ?
C9_5 C10_5 H10_5 120.6 . . ?
C11_5 C10_5 H10_5 120.6 . . ?
N12_5 C11_5 C10_5 122.3(2) . . ?
N12_5 C11_5 H11_5 118.9 . . ?
C10_5 C11_5 H11_5 118.9 . . ?
C7_5 N12_5 C11_5 118.8(2) . . ?
C7_5 N12_5 Re1_1 118.15(16) . . ?
C11_5 N12_5 Re1_1 123.03(16) . . ?
N2_6 C1_6 C6_6 124.1(2) . . ?
N2_6 C1_6 C2_5 115.9(2) . . ?
C6_6 C1_6 C2_5 119.8(2) . . ?
C3_6 N2_6 C1_6 116.4(2) . . ?
N2_6 C3_6 C4_6 123.7(3) . . ?
N2_6 C3_6 H3_6 118.1 . . ?
C4_6 C3_6 H3_6 118.1 . . ?
C5_6 C4_6 C3_6 118.9(3) . . ?
C5_6 C4_6 H4_6 120.5 . . ?
C3_6 C4_6 H4_6 120.5 . . ?
C4_6 C5_6 C6_6 118.7(3) . . ?
C4_6 C5_6 H5_6 120.6 . . ?
C6_6 C5_6 H5_6 120.6 . . ?
C1_6 C6_6 C5_6 118.1(3) . . ?
C1_6 C6_6 H6_6 121.0 . . ?
C5_6 C6_6 H6_6 121.0 . . ?
N2_7 C1_7 C6_7 122.0(3) . . ?
N2_7 C1_7 C4_5 116.0(2) . . ?
C6_7 C1_7 C4_5 122.0(3) . . ?
C3_7 N2_7 C1_7 117.6(3) . . ?
N2_7 C3_7 C4_7 124.0(3) . . ?
N2_7 C3_7 H3_7 118.0 . . ?
C4_7 C3_7 H3_7 118.0 . . ?
C3_7 C4_7 C5_7 118.6(3) . . ?
C3_7 C4_7 H4_7 120.7 . . ?
C5_7 C4_7 H4_7 120.7 . . ?
C4_7 C5_7 C6_7 119.1(3) . . ?
C4_7 C5_7 H5_7 120.5 . . ?
C6_7 C5_7 H5_7 120.5 . . ?
C1_7 C6_7 C5_7 118.7(3) . . ?
C1_7 C6_7 H6_7 120.7 . . ?
C5_7 C6_7 H6_7 120.7 . . ?
C3_11 Re1_11 C1_11 89.41(11) . . ?
C3_11 Re1_11 C2_11 87.34(11) . . ?
C1_11 Re1_11 C2_11 89.66(11) . . ?
C3_11 Re1_11 N12_15 94.12(9) . . ?
C1_11 Re1_11 N12_15 92.56(9) . . ?
C2_11 Re1_11 N12_15 177.35(9) . . ?
C3_11 Re1_11 N1_12 92.58(10) . . ?
C1_11 Re1_11 N1_12 176.58(9) . . ?
C2_11 Re1_11 N1_12 87.65(10) . . ?
N12_15 Re1_11 N1_12 90.07(8) . . ?
C3_11 Re1_11 N1_15 166.98(9) . . ?
C1_11 Re1_11 N1_15 97.14(10) . . ?
C2_11 Re1_11 N1_15 103.87(9) . . ?
N12_15 Re1_11 N1_15 74.43(8) . . ?
N1_12 Re1_11 N1_15 81.46(8) . . ?
O1_11 C1_11 Re1_11 178.5(2) . . ?
O2_11 C2_11 Re1_11 177.1(2) . . ?
O3_11 C3_11 Re1_11 177.0(2) . . ?
N2_12 N1_12 N5_12 112.4(2) . . ?
N2_12 N1_12 Re1_11 125.61(17) . . ?
N5_12 N1_12 Re1_11 121.16(16) . . ?
C3_12 N2_12 N1_12 105.2(2) . . ?
N2_12 C3_12 C4_12 108.9(2) . . ?
N2_12 C3_12 C1_13 120.5(2) . . ?
C4_12 C3_12 C1_13 130.7(2) . . ?
N5_12 C4_12 C3_12 107.5(2) . . ?
N5_12 C4_12 C1_14 120.2(2) . . ?
C3_12 C4_12 C1_14 132.1(2) . . ?
C4_12 N5_12 N1_12 106.0(2) . . ?
F3_13 C1_13 F4_13 106.0(2) . . ?
F3_13 C1_13 F2_13 106.3(2) . . ?
F4_13 C1_13 F2_13 107.2(2) . . ?
F3_13 C1_13 C3_12 112.7(2) . . ?
F4_13 C1_13 C3_12 112.6(2) . . ?
F2_13 C1_13 C3_12 111.7(2) . . ?
O2_14 C1_14 O3_14 125.0(3) . . ?
O2_14 C1_14 C4_12 124.7(3) . . ?
O3_14 C1_14 C4_12 110.2(2) . . ?
C1_14 O3_14 C4_14 117.4(2) . . ?
O3_14 C4_14 C5_14 105.2(3) . . ?
O3_14 C4_14 H4A_14 110.7 . . ?
C5_14 C4_14 H4A_14 110.7 . . ?
O3_14 C4_14 H4AB_14 110.7 . . ?
C5_14 C4_14 H4AB_14 110.7 . . ?
H4A_14 C4_14 H4AB_14 108.8 . . ?
C4_14 C5_14 H5A_14 109.5 . . ?
C4_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
C4_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C2_15 N1_15 C6_15 117.3(2) . . ?
C2_15 N1_15 Re1_11 126.14(16) . . ?
C6_15 N1_15 Re1_11 114.94(16) . . ?
N1_15 C2_15 C3_15 122.1(2) . . ?
N1_15 C2_15 C1_16 120.5(2) . . ?
C3_15 C2_15 C1_16 117.4(2) . . ?
C2_15 C3_15 C4_15 120.7(2) . . ?
C2_15 C3_15 H3_15 119.7 . . ?
C4_15 C3_15 H3_15 119.7 . . ?
C5_15 C4_15 C3_15 117.3(2) . . ?
C5_15 C4_15 C1_17 122.4(2) . . ?
C3_15 C4_15 C1_17 120.3(2) . . ?
C6_15 C5_15 C4_15 119.6(2) . . ?
C6_15 C5_15 H5_15 120.2 . . ?
C4_15 C5_15 H5_15 120.2 . . ?
N1_15 C6_15 C5_15 122.8(2) . . ?
N1_15 C6_15 C7_15 115.9(2) . . ?
C5_15 C6_15 C7_15 121.2(2) . . ?
N12_15 C7_15 C8_15 121.5(2) . . ?
N12_15 C7_15 C6_15 115.2(2) . . ?
C8_15 C7_15 C6_15 123.2(2) . . ?
C9_15 C8_15 C7_15 119.1(2) . . ?
C9_15 C8_15 H8_15 120.5 . . ?
C7_15 C8_15 H8_15 120.5 . . ?
C10_15 C9_15 C8_15 119.2(2) . . ?
C10_15 C9_15 H9_15 120.4 . . ?
C8_15 C9_15 H9_15 120.4 . . ?
C9_15 C10_15 C11_15 119.0(2) . . ?
C9_15 C10_15 H10_15 120.5 . . ?
C11_15 C10_15 H10_15 120.5 . . ?
N12_15 C11_15 C10_15 122.3(2) . . ?
N12_15 C11_15 H11_15 118.8 . . ?
C10_15 C11_15 H11_15 118.8 . . ?
C11_15 N12_15 C7_15 118.8(2) . . ?
C11_15 N12_15 Re1_11 123.21(17) . . ?
C7_15 N12_15 Re1_11 117.93(16) . . ?
N2_16 C1_16 C6_16 123.9(2) . . ?
N2_16 C1_16 C2_15 115.2(2) . . ?
C6_16 C1_16 C2_15 120.6(2) . . ?
C1_16 N2_16 C3_16 116.3(2) . . ?
N2_16 C3_16 C4_16 123.9(3) . . ?
N2_16 C3_16 H3_16 118.1 . . ?
C4_16 C3_16 H3_16 118.1 . . ?
C3_16 C4_16 C5_16 118.7(2) . . ?
C3_16 C4_16 H4_16 120.7 . . ?
C5_16 C4_16 H4_16 120.7 . . ?
C4_16 C5_16 C6_16 118.8(3) . . ?
C4_16 C5_16 H5_16 120.6 . . ?
C6_16 C5_16 H5_16 120.6 . . ?
C5_16 C6_16 C1_16 118.4(2) . . ?
C5_16 C6_16 H6_16 120.8 . . ?
C1_16 C6_16 H6_16 120.8 . . ?
N2_17 C1_17 C6_17 122.7(3) . . ?
N2_17 C1_17 C4_15 115.7(2) . . ?
C6_17 C1_17 C4_15 121.5(2) . . ?
C3_17 N2_17 C1_17 117.1(3) . . ?
N2_17 C3_17 C4_17 124.0(3) . . ?
N2_17 C3_17 H3_17 118.0 . . ?
C4_17 C3_17 H3_17 118.0 . . ?
C5_17 C4_17 C3_17 118.3(3) . . ?
C5_17 C4_17 H4_17 120.9 . . ?
C3_17 C4_17 H4_17 120.9 . . ?
C6_17 C5_17 C4_17 119.0(3) . . ?
C6_17 C5_17 H5_17 120.5 . . ?
C4_17 C5_17 H5_17 120.5 . . ?
C5_17 C6_17 C1_17 118.9(3) . . ?
C5_17 C6_17 H6_17 120.5 . . ?
C1_17 C6_17 H6_17 120.5 . . ?
Cl4_21 C1_21 Cl3_21 110.31(17) . . ?
Cl4_21 C1_21 Cl2_21 110.28(17) . . ?
Cl3_21 C1_21 Cl2_21 110.48(16) . . ?
Cl4_21 C1_21 H1_21 108.6 . . ?
Cl3_21 C1_21 H1_21 108.6 . . ?
Cl2_21 C1_21 H1_21 108.6 . . ?
Cl2_121 C1_121 Cl4_121 109.2(3) . . ?
Cl2_121 C1_121 Cl3_121 109.6(3) . . ?
Cl4_121 C1_121 Cl3_121 109.7(3) . . ?
Cl2_121 C1_121 H1_121 109.5 . . ?
Cl4_121 C1_121 H1_121 109.5 . . ?
Cl3_121 C1_121 H1_121 109.5 . . ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Photo-sensitive
