# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tsang5cu_173k
_database_code_depnum_ccdc_archive 'CCDC 2244843'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Cl4 P2 Re, 2(H2 C Cl2)'
_chemical_formula_sum            'C54 H46 Cl8 P2 Re'
_chemical_formula_weight         1226.65
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0537(3)
_cell_length_b                   23.1354(5)
_cell_length_c                   20.0755(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.929(2)
_cell_angle_gamma                90
_cell_volume                     5456.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.8860
_cell_measurement_theta_min      4.2240
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    8.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9902
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.768
_diffrn_reflns_theta_min         4.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 143.00   1.00    8.00    --  113.00 -61.00  30.00  104
  2  ω   -114.00 -10.00   1.00    3.00    --  -39.95 -57.00 -30.00  104
  3  ω     27.00  97.00   1.00    3.00    --   39.95-125.00 -30.00   70
  4  ω     28.00  93.00   1.00    3.00    --   39.95-125.00-180.00   65
  5  ω     36.00 136.00   1.00    8.00    --  113.00 -30.00-150.00  100
  6  ω    103.00 178.00   1.00    8.00    --  113.00  77.00 150.00   75
  7  ω     46.00 167.00   1.00    8.00    --  113.00 -15.00 -30.00  121
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0422815000
_diffrn_orient_matrix_UB_12      0.0087462000
_diffrn_orient_matrix_UB_13      0.0662649000
_diffrn_orient_matrix_UB_21      0.0541856000
_diffrn_orient_matrix_UB_22      -0.0580168000
_diffrn_orient_matrix_UB_23      0.0275442000
_diffrn_orient_matrix_UB_31      0.1116631000
_diffrn_orient_matrix_UB_32      0.0314627000
_diffrn_orient_matrix_UB_33      0.0324831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5088
_reflns_number_total             5536
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.076
_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)+(0.0434P)²+13.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1S-Cl2A
 2.75 with sigma of 0.02
 Cl3S-Cl4S
 2.75 with sigma of 0.02
 Cl1S-Cl2S
 2.75 with sigma of 0.02
 Cl3S-C2S \\sim Cl4S-C2S
 with sigma of 0.02
 Cl1S-C1S \\sim Cl2S-C1S \\sim Cl2A-C1S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq, Uanis(Cl3S) \\sim Ueq, Uanis(Cl4S) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.003
Uanis(C1S) \\sim Ueq, Uanis(Cl2S) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl1S)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.003
4. Rigid body (RIGU) restrains
 Cl3S, Cl4S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1S, Cl2A, Cl2S, C1S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl1S(0.9) Cl2A(0.1) Cl2S(0.8) Cl3S(0.1) Cl4S(0.1) C1S(0.9) C2S(0.1)
6.a Ternary CH refined with riding coordinates:
 C1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 0.500000 0.63286(2) 0.250000 0.02229(7) Uani 1 2 d S T P . .
Cl2 Cl 0.35043(7) 0.64467(4) 0.31031(4) 0.03041(17) Uani 1 1 d . . . . .
Cl1 Cl 0.40500(7) 0.71120(3) 0.17987(4) 0.03276(17) Uani 1 1 d . . . . .
P1 P 0.30209(7) 0.57606(4) 0.09777(4) 0.02464(16) Uani 1 1 d . . . . .
C1 C 0.4232(3) 0.57310(14) 0.16781(15) 0.0231(6) Uani 1 1 d . . . . .
H1 H 0.487390 0.558765 0.148234 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4379(3) 0.54565(12) 0.23456(15) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.3592(3) 0.51016(15) 0.26569(15) 0.0260(6) Uani 1 1 d . . . . .
C4 C 0.4045(3) 0.46082(16) 0.30238(17) 0.0319(7) Uani 1 1 d . . . . .
H4 H 0.483535 0.452945 0.308812 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3368(4) 0.42338(17) 0.3294(2) 0.0417(9) Uani 1 1 d . . . . .
H5 H 0.369704 0.390455 0.354533 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2211(4) 0.4337(2) 0.3200(2) 0.0459(10) Uani 1 1 d . . . . .
H6 H 0.173829 0.407506 0.337422 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1757(3) 0.4824(2) 0.2849(2) 0.0435(10) Uani 1 1 d . . . . .
H7 H 0.096472 0.489802 0.278541 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2430(3) 0.52112(17) 0.25859(17) 0.0332(7) Uani 1 1 d . . . . .
H8 H 0.210052 0.555048 0.235752 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3041(3) 0.50779(15) 0.05482(16) 0.0277(7) Uani 1 1 d . . . . .
C12 C 0.2909(4) 0.45622(17) 0.08779(19) 0.0383(8) Uani 1 1 d . . . . .
H12 H 0.277254 0.456819 0.132601 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2976(4) 0.40392(18) 0.0552(2) 0.0446(9) Uani 1 1 d . . . . .
H13 H 0.288153 0.368727 0.077671 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3180(4) 0.40275(18) -0.0103(2) 0.0418(9) Uani 1 1 d . . . . .
H14 H 0.322041 0.366793 -0.032472 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3323(3) 0.45334(18) -0.04285(19) 0.0391(8) Uani 1 1 d . . . . .
H15 H 0.346387 0.452318 -0.087546 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3264(3) 0.50617(16) -0.01078(17) 0.0325(7) Uani 1 1 d . . . . .
H16 H 0.337486 0.541117 -0.033277 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1632(3) 0.58750(17) 0.11461(17) 0.0331(7) Uani 1 1 d . . . . .
C22 C 0.0756(3) 0.5482(2) 0.0911(2) 0.0445(9) Uani 1 1 d . . . . .
H22 H 0.088900 0.514307 0.067279 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0318(4) 0.5594(3) 0.1030(3) 0.0622(13) Uani 1 1 d . . . . .
H23 H -0.092112 0.532914 0.087040 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0517(4) 0.6081(3) 0.1375(3) 0.0598(13) Uani 1 1 d . . . . .
H24 H -0.125175 0.615100 0.145595 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0353(4) 0.6471(2) 0.1603(2) 0.0469(10) Uani 1 1 d . . . . .
H25 H 0.021282 0.680848 0.184077 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1432(3) 0.63721(18) 0.14891(19) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.202793 0.664217 0.164403 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3194(3) 0.63118(14) 0.03748(16) 0.0281(7) Uani 1 1 d . . . . .
C32 C 0.2216(3) 0.64862(16) -0.01029(18) 0.0351(8) Uani 1 1 d . . . . .
H32 H 0.149237 0.633135 -0.008702 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2319(4) 0.68879(17) -0.05993(19) 0.0423(9) Uani 1 1 d . . . . .
H33 H 0.166072 0.701241 -0.092252 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3370(4) 0.71062(17) -0.0625(2) 0.0455(10) Uani 1 1 d . . . . .
H34 H 0.343511 0.737673 -0.096985 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4331(4) 0.69359(19) -0.0153(2) 0.0454(9) Uani 1 1 d . . . . .
H35 H 0.505177 0.709158 -0.017356 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4249(3) 0.65367(18) 0.03530(19) 0.0378(8) Uani 1 1 d . . . . .
H36 H 0.490951 0.642015 0.067941 0.045 Uiso 1 1 calc R U . . .
Cl1S Cl 0.0814(2) 0.35706(10) 0.14808(15) 0.1027(7) Uani 0.9 1 d D U P A 1
Cl2A Cl 0.2742(15) 0.2811(10) 0.1653(13) 0.110(2) Uani 0.1 1 d D U P A 1
Cl2S Cl 0.2971(2) 0.30004(12) 0.20459(15) 0.1002(7) Uani 0.8 1 d D U P A 1
Cl3S Cl 0.0840(19) 0.3249(11) 0.1049(13) 0.112(5) Uani 0.1 1 d D U P B 2
Cl4S Cl 0.257(2) 0.2529(11) 0.0971(14) 0.122(6) Uani 0.1 1 d D U P B 2
C1S C 0.1501(7) 0.2991(4) 0.1960(5) 0.095(2) Uani 0.9 1 d D U P A 1
C2S C 0.148(5) 0.277(3) 0.090(4) 0.092(19) Uani 0.1 1 d D U P B 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 Cl2 2.4016(8) 2_655 ?
Re1 Cl2 2.4017(8) . ?
Re1 Cl1 2.4200(8) 2_655 ?
Re1 Cl1 2.4200(8) . ?
Re1 C1 2.193(3) 2_655 ?
Re1 C1 2.193(3) . ?
Re1 C2 2.151(3) 2_655 ?
Re1 C2 2.150(3) . ?
P1 C1 1.787(3) . ?
P1 C11 1.802(4) . ?
P1 C21 1.800(4) . ?
P1 C31 1.802(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.457(4) . ?
C2 C2 1.487(6) 2_655 ?
C2 C3 1.493(4) . ?
C3 C4 1.401(5) . ?
C3 C8 1.399(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(5) . ?
C8 H8 0.9500 . ?
C11 C12 1.391(5) . ?
C11 C16 1.402(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C26 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C26 H26 0.9500 . ?
C31 C32 1.402(5) . ?
C31 C36 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
Cl1S C1S 1.747(8) . ?
Cl2A Cl2S 0.89(3) . ?
Cl2A C1S 1.790(14) . ?
Cl2S C1S 1.742(8) . ?
Cl3S C2S 1.41(3) . ?
Cl4S C2S 1.41(3) . ?

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
Cl2 Re1 Cl2 166.95(4) 2_655 . ?
Cl2 Re1 Cl1 84.10(3) . . ?
Cl2 Re1 Cl1 84.10(3) 2_655 2_655 ?
Cl2 Re1 Cl1 86.13(3) 2_655 . ?
Cl2 Re1 Cl1 86.13(3) . 2_655 ?
Cl1 Re1 Cl1 83.01(4) 2_655 . ?
C1 Re1 Cl2 102.28(9) . . ?
C1 Re1 Cl2 86.02(8) 2_655 . ?
C1 Re1 Cl2 86.02(8) . 2_655 ?
C1 Re1 Cl2 102.28(9) 2_655 2_655 ?
C1 Re1 Cl1 167.21(8) . 2_655 ?
C1 Re1 Cl1 88.24(8) . . ?
C1 Re1 Cl1 88.24(8) 2_655 2_655 ?
C1 Re1 Cl1 167.21(8) 2_655 . ?
C1 Re1 C1 101.82(16) . 2_655 ?
C2 Re1 Cl2 108.08(9) . 2_655 ?
C2 Re1 Cl2 108.08(9) 2_655 . ?
C2 Re1 Cl2 84.43(9) 2_655 2_655 ?
C2 Re1 Cl2 84.43(9) . . ?
C2 Re1 Cl1 152.97(8) 2_655 . ?
C2 Re1 Cl1 120.97(8) 2_655 2_655 ?
C2 Re1 Cl1 120.97(8) . . ?
C2 Re1 Cl1 152.96(8) . 2_655 ?
C2 Re1 C1 39.20(11) . . ?
C2 Re1 C1 65.90(11) 2_655 . ?
C2 Re1 C1 65.90(11) . 2_655 ?
C2 Re1 C1 39.20(11) 2_655 2_655 ?
C2 Re1 C2 40.46(17) . 2_655 ?
C1 P1 C11 104.30(15) . . ?
C1 P1 C21 119.21(15) . . ?
C1 P1 C31 111.03(16) . . ?
C21 P1 C11 109.33(17) . . ?
C21 P1 C31 105.92(17) . . ?
C31 P1 C11 106.43(15) . . ?
Re1 C1 H1 105.7 . . ?
P1 C1 Re1 134.51(17) . . ?
P1 C1 H1 105.7 . . ?
C2 C1 Re1 68.84(16) . . ?
C2 C1 P1 130.6(2) . . ?
C2 C1 H1 105.7 . . ?
C1 C2 Re1 71.96(17) . . ?
C1 C2 C2 106.7(3) . 2_655 ?
C1 C2 C3 131.8(3) . . ?
C2 C2 Re1 69.77(8) 2_655 . ?
C2 C2 C3 120.0(3) 2_655 . ?
C3 C2 Re1 133.5(2) . . ?
C4 C3 C2 117.3(3) . . ?
C8 C3 C2 125.0(3) . . ?
C8 C3 C4 117.7(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C12 C11 P1 120.6(3) . . ?
C12 C11 C16 119.4(3) . . ?
C16 C11 P1 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C22 C21 P1 120.4(3) . . ?
C26 C21 P1 119.1(3) . . ?
C26 C21 C22 120.4(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C31 P1 117.2(3) . . ?
C36 C31 P1 122.2(3) . . ?
C36 C31 C32 120.5(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.2(4) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
Cl2S Cl2A C1S 72.4(10) . . ?
Cl2A Cl2S C1S 78.4(10) . . ?
Cl1S C1S Cl2A 108.6(8) . . ?
Cl2S C1S Cl1S 113.1(5) . . ?
Cl2S C1S Cl2A 29.2(8) . . ?
Cl4S C2S Cl3S 146(6) . . ?

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
Re1 C1 C2 C2 -61.49(13) . . . 2_655 ?
Re1 C1 C2 C3 132.9(4) . . . . ?
Re1 C2 C3 C4 -116.8(3) . . . . ?
Re1 C2 C3 C8 66.0(4) . . . . ?
P1 C1 C2 Re1 -131.2(3) . . . . ?
P1 C1 C2 C2 167.4(2) . . . 2_655 ?
P1 C1 C2 C3 1.7(5) . . . . ?
P1 C11 C12 C13 -177.2(3) . . . . ?
P1 C11 C16 C15 177.5(3) . . . . ?
P1 C21 C22 C23 -177.8(4) . . . . ?
P1 C21 C26 C25 178.2(3) . . . . ?
P1 C31 C32 C33 -176.7(3) . . . . ?
P1 C31 C36 C35 176.1(3) . . . . ?
C1 P1 C11 C12 63.5(3) . . . . ?
C1 P1 C11 C16 -112.4(3) . . . . ?
C1 P1 C21 C22 -123.7(3) . . . . ?
C1 P1 C21 C26 58.9(3) . . . . ?
C1 P1 C31 C32 -164.2(3) . . . . ?
C1 P1 C31 C36 19.2(4) . . . . ?
C1 C2 C3 C4 137.1(3) . . . . ?
C1 C2 C3 C8 -40.1(5) . . . . ?
C2 C2 C3 C4 -26.9(4) 2_655 . . . ?
C2 C2 C3 C8 155.9(3) 2_655 . . . ?
C2 C3 C4 C5 -175.9(3) . . . . ?
C2 C3 C8 C7 174.5(3) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C3 C8 C7 -2.7(5) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C6 C7 C8 C3 1.9(6) . . . . ?
C8 C3 C4 C5 1.5(5) . . . . ?
C11 P1 C1 Re1 178.9(2) . . . . ?
C11 P1 C1 C2 -81.0(3) . . . . ?
C11 P1 C21 C22 -4.0(4) . . . . ?
C11 P1 C21 C26 178.6(3) . . . . ?
C11 P1 C31 C32 82.9(3) . . . . ?
C11 P1 C31 C36 -93.8(3) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C16 C11 C12 C13 -1.3(6) . . . . ?
C21 P1 C1 Re1 -58.8(3) . . . . ?
C21 P1 C1 C2 41.2(4) . . . . ?
C21 P1 C11 C12 -65.1(3) . . . . ?
C21 P1 C11 C16 119.0(3) . . . . ?
C21 P1 C31 C32 -33.4(3) . . . . ?
C21 P1 C31 C36 149.9(3) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C21 C26 C25 0.8(6) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C26 C21 C22 C23 -0.5(6) . . . . ?
C31 P1 C1 Re1 64.6(3) . . . . ?
C31 P1 C1 C2 164.7(3) . . . . ?
C31 P1 C11 C12 -179.1(3) . . . . ?
C31 P1 C11 C16 5.1(3) . . . . ?
C31 P1 C21 C22 110.3(3) . . . . ?
C31 P1 C21 C26 -67.1(3) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C32 C31 C36 C35 -0.5(6) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
C36 C31 C32 C33 0.0(6) . . . . ?
Cl2A Cl2S C1S Cl1S -87.1(16) . . . . ?
Cl2S Cl2A C1S Cl1S 104.1(13) . . . . ?


_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 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_tsang28cu_173k_auto
_database_code_depnum_ccdc_archive 'CCDC 2325118'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2024-02-17 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Br4 P2 Re, 2(C H Cl3)'
_chemical_formula_sum            'C54 H44 Br4 Cl6 P2 Re'
_chemical_formula_weight         1473.37
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.08870(10)
_cell_length_b                   24.3009(2)
_cell_length_c                   19.85410(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.0850(10)
_cell_angle_gamma                90
_cell_volume                     5703.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11168
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3530
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16796
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.256
_diffrn_reflns_theta_min         3.638
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  34.00   1.00    3.00    --  -39.95  57.00  60.00  101
  2  ω   -116.00 -18.00   1.00    3.00    --  -39.95 -37.00 -90.00   98
  3  ω    -21.00  74.00   1.00    3.00    --   39.95 -77.00-180.00   95
  4  ω     77.00 168.00   1.00    8.00    --  107.44  61.00-180.00   91
  5  ω     29.00 109.00   1.00    8.00    --  107.44-111.00-180.00   80
  6  ω     23.00  51.00   1.00    8.00    --  107.44 -94.00-120.00   28
  7  ω     77.00 175.00   1.00    8.00    --  107.44  61.00 120.00   98
  8  ω     60.00 106.00   1.00    8.00    --  107.44 -94.00-120.00   46
  9  ω     83.00 175.00   1.00    8.00    --  107.44  30.00  90.00   92
 10  ω     29.00 106.00   1.00    8.00    --  107.44 -94.00 -30.00   77
 11  ω     41.00 134.00   1.00    8.00    --  107.44 -45.00 150.00   93
 12  ω     30.00 129.00   1.00    8.00    --  107.44 -77.00   0.00   99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0647011000
_diffrn_orient_matrix_UB_12      -0.0348321000
_diffrn_orient_matrix_UB_13      -0.0439493000
_diffrn_orient_matrix_UB_21      -0.0623562000
_diffrn_orient_matrix_UB_22      -0.0519815000
_diffrn_orient_matrix_UB_23      0.0165487000
_diffrn_orient_matrix_UB_31      -0.0944228000
_diffrn_orient_matrix_UB_32      0.0104187000
_diffrn_orient_matrix_UB_33      -0.0638721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5248
_reflns_number_total             5672
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.124
_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)+(0.0467P)²+22.0963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl2A-Cl1A
 2.88 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
Uanis(C1SA) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq,
Uanis(Cl1A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C1S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, Cl2A, Cl3A, C1SA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl1(0.666667) Cl2(0.666667) Cl3(0.666667) C1S(0.666667)
 H1S(0.666667) Cl1A(0.333333) Cl2A(0.333333) Cl3A(0.333333) C1SA(0.333333)
 H1SA(0.333333)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1S(H1S), C1SA(H1SA)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 0.500000 0.13356(2) 0.250000 0.01776(8) Uani 1 2 d S T P . .
Br1 Br 0.59929(4) 0.21336(2) 0.32346(2) 0.03499(12) Uani 1 1 d . . . . .
Br2 Br 0.34283(3) 0.14590(2) 0.31610(2) 0.02857(11) Uani 1 1 d . . . . .
P1 P 0.30122(7) 0.07700(4) 0.09830(4) 0.02075(18) Uani 1 1 d . . . . .
C1 C 0.4220(3) 0.07616(15) 0.16776(16) 0.0186(7) Uani 1 1 d . . . . .
H1 H 0.485696 0.062611 0.147214 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4385(3) 0.05009(14) 0.23544(17) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.3612(3) 0.01608(16) 0.26735(17) 0.0217(7) Uani 1 1 d . . . . .
C4 C 0.4069(4) -0.03070(17) 0.30368(19) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.485988 -0.037098 0.310843 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3390(4) -0.06836(19) 0.3298(2) 0.0377(10) Uani 1 1 d . . . . .
H5 H 0.371966 -0.099953 0.354224 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2238(4) -0.0594(2) 0.3198(2) 0.0440(12) Uani 1 1 d . . . . .
H6 H 0.176947 -0.085137 0.336571 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1775(4) -0.0130(2) 0.2857(2) 0.0418(11) Uani 1 1 d . . . . .
H7 H 0.098559 -0.006546 0.279580 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2444(3) 0.0246(2) 0.25989(19) 0.0305(9) Uani 1 1 d . . . . .
H8 H 0.210667 0.056647 0.236854 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3045(3) 0.01025(17) 0.05844(18) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.3254(3) 0.00626(18) -0.0075(2) 0.0294(8) Uani 1 1 d . . . . .
H12 H 0.335354 0.038676 -0.032286 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3316(4) -0.0449(2) -0.0372(2) 0.0377(10) Uani 1 1 d . . . . .
H13 H 0.345703 -0.047380 -0.082412 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3175(4) -0.0923(2) -0.0017(3) 0.0393(10) Uani 1 1 d . . . . .
H14 H 0.320407 -0.127236 -0.022647 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2988(4) -0.0886(2) 0.0654(2) 0.0419(11) Uani 1 1 d . . . . .
H15 H 0.290947 -0.121129 0.090508 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2918(4) -0.0381(2) 0.0948(2) 0.0377(10) Uani 1 1 d . . . . .
H16 H 0.278153 -0.035754 0.140093 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1621(3) 0.0876(2) 0.1147(2) 0.0306(9) Uani 1 1 d . . . . .
C22 C 0.0761(4) 0.0501(3) 0.0913(3) 0.0473(12) Uani 1 1 d . . . . .
H22 H 0.091307 0.017517 0.068372 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0317(4) 0.0603(3) 0.1014(4) 0.0688(19) Uani 1 1 d . . . . .
H23 H -0.090889 0.034765 0.085531 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0532(5) 0.1075(4) 0.1346(4) 0.071(2) Uani 1 1 d . . . . .
H24 H -0.127314 0.114116 0.141729 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0311(5) 0.1456(3) 0.1577(3) 0.0562(15) Uani 1 1 d . . . . .
H25 H 0.014769 0.178212 0.180210 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1395(4) 0.1359(2) 0.1478(2) 0.0390(11) Uani 1 1 d . . . . .
H26 H 0.198051 0.161845 0.163400 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3175(3) 0.12746(16) 0.03505(19) 0.0252(8) Uani 1 1 d . . . . .
C32 C 0.4230(4) 0.14639(19) 0.0281(2) 0.0338(9) Uani 1 1 d . . . . .
H32 H 0.489593 0.133663 0.058387 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4305(5) 0.1839(2) -0.0233(2) 0.0433(11) Uani 1 1 d . . . . .
H33 H 0.502507 0.197108 -0.027937 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3347(5) 0.2023(2) -0.0675(2) 0.0465(12) Uani 1 1 d . . . . .
H34 H 0.340672 0.228228 -0.102329 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2295(5) 0.1831(2) -0.0614(3) 0.0500(13) Uani 1 1 d . . . . .
H35 H 0.163477 0.195405 -0.092600 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2205(4) 0.1461(2) -0.0102(2) 0.0396(10) Uani 1 1 d . . . . .
H36 H 0.148106 0.133350 -0.005668 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3733(4) 0.28360(17) 0.42155(17) 0.1031(12) Uani 0.6667 1 d . U P A 1
Cl2 Cl 0.2155(4) 0.30115(18) 0.2886(2) 0.0988(11) Uani 0.6667 1 d . U P A 1
Cl3 Cl 0.4267(4) 0.35421(17) 0.3289(3) 0.1101(12) Uani 0.6667 1 d . U P A 1
C1S C 0.3561(11) 0.2952(5) 0.3359(7) 0.068(3) Uani 0.6667 1 d . U P A 1
H1S H 0.393790 0.264730 0.315428 0.082 Uiso 0.6667 1 calc R U P A 1
Cl1A Cl 0.2977(9) 0.2683(3) 0.4165(4) 0.103(2) Uani 0.3333 1 d D U P B 2
Cl2A Cl 0.1761(11) 0.2826(6) 0.2990(8) 0.144(4) Uani 0.3333 1 d D U P B 2
Cl3A Cl 0.3642(10) 0.3478(4) 0.3082(5) 0.114(2) Uani 0.3333 1 d . U P B 2
C1SA C 0.313(2) 0.2849(10) 0.3311(12) 0.061(5) Uani 0.3333 1 d . U P B 2
H1SA H 0.351554 0.253958 0.311991 0.074 Uiso 0.3333 1 calc R U P B 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 Br1 2.5682(4) . ?
Re1 Br1 2.5683(4) 2_655 ?
Re1 Br2 2.5430(4) 2_655 ?
Re1 Br2 2.5429(4) . ?
Re1 C1 2.204(3) . ?
Re1 C1 2.204(3) 2_655 ?
Re1 C2 2.159(3) 2_655 ?
Re1 C2 2.159(3) . ?
P1 C1 1.786(3) . ?
P1 C11 1.809(4) . ?
P1 C21 1.797(4) . ?
P1 C31 1.795(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.461(5) . ?
C2 C2 1.478(6) 2_655 ?
C2 C3 1.486(5) . ?
C3 C4 1.397(6) . ?
C3 C8 1.404(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 H8 0.9500 . ?
C11 C12 1.387(5) . ?
C11 C16 1.404(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(7) . ?
C16 H16 0.9500 . ?
C21 C22 1.388(7) . ?
C21 C26 1.400(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C31 C32 1.390(6) . ?
C31 C36 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(7) . ?
C36 H36 0.9500 . ?
Cl1 C1S 1.693(13) . ?
Cl2 C1S 1.767(13) . ?
Cl3 C1S 1.689(14) . ?
C1S H1S 1.0000 . ?
Cl1A C1SA 1.79(3) . ?
Cl2A C1SA 1.64(3) . ?
Cl3A C1SA 1.75(3) . ?
C1SA H1SA 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
Br1 Re1 Br1 81.93(2) . 2_655 ?
Br2 Re1 Br1 85.911(15) . . ?
Br2 Re1 Br1 85.912(15) 2_655 2_655 ?
Br2 Re1 Br1 83.868(15) . 2_655 ?
Br2 Re1 Br1 83.868(15) 2_655 . ?
Br2 Re1 Br2 166.45(2) . 2_655 ?
C1 Re1 Br1 167.26(9) . . ?
C1 Re1 Br1 88.88(9) . 2_655 ?
C1 Re1 Br1 167.26(9) 2_655 2_655 ?
C1 Re1 Br1 88.89(9) 2_655 . ?
C1 Re1 Br2 86.70(9) . 2_655 ?
C1 Re1 Br2 86.70(9) 2_655 . ?
C1 Re1 Br2 101.94(9) . . ?
C1 Re1 Br2 101.93(9) 2_655 2_655 ?
C1 Re1 C1 101.46(18) 2_655 . ?
C2 Re1 Br1 153.18(9) . . ?
C2 Re1 Br1 121.77(9) . 2_655 ?
C2 Re1 Br1 121.77(9) 2_655 . ?
C2 Re1 Br1 153.18(9) 2_655 2_655 ?
C2 Re1 Br2 84.62(9) 2_655 2_655 ?
C2 Re1 Br2 84.63(9) . . ?
C2 Re1 Br2 108.38(9) . 2_655 ?
C2 Re1 Br2 108.38(9) 2_655 . ?
C2 Re1 C1 39.11(12) . . ?
C2 Re1 C1 65.58(13) 2_655 . ?
C2 Re1 C1 65.58(13) . 2_655 ?
C2 Re1 C1 39.11(12) 2_655 2_655 ?
C2 Re1 C2 40.05(17) 2_655 . ?
C1 P1 C11 103.77(17) . . ?
C1 P1 C21 120.42(17) . . ?
C1 P1 C31 110.89(18) . . ?
C21 P1 C11 108.4(2) . . ?
C31 P1 C11 106.90(18) . . ?
C31 P1 C21 105.79(19) . . ?
Re1 C1 H1 105.3 . . ?
P1 C1 Re1 135.94(19) . . ?
P1 C1 H1 105.3 . . ?
C2 C1 Re1 68.78(18) . . ?
C2 C1 P1 130.4(3) . . ?
C2 C1 H1 105.3 . . ?
C1 C2 Re1 72.11(19) . . ?
C1 C2 C2 107.0(3) . 2_655 ?
C1 C2 C3 131.0(3) . . ?
C2 C2 Re1 69.98(9) 2_655 . ?
C2 C2 C3 120.3(3) 2_655 . ?
C3 C2 Re1 134.1(2) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C8 117.1(4) . . ?
C8 C3 C2 125.6(3) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C12 C11 P1 120.0(3) . . ?
C12 C11 C16 119.2(4) . . ?
C16 C11 P1 120.7(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C22 C21 P1 120.6(4) . . ?
C22 C21 C26 120.1(4) . . ?
C26 C21 P1 119.2(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C32 C31 P1 122.2(3) . . ?
C32 C31 C36 119.6(4) . . ?
C36 C31 P1 118.2(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(5) . . ?
C35 C36 H36 120.0 . . ?
Cl1 C1S Cl2 116.7(8) . . ?
Cl1 C1S H1S 108.3 . . ?
Cl2 C1S H1S 108.3 . . ?
Cl3 C1S Cl1 105.4(8) . . ?
Cl3 C1S Cl2 109.5(7) . . ?
Cl3 C1S H1S 108.3 . . ?
Cl1A C1SA H1SA 109.8 . . ?
Cl2A C1SA Cl1A 93.7(13) . . ?
Cl2A C1SA Cl3A 108.2(14) . . ?
Cl2A C1SA H1SA 109.8 . . ?
Cl3A C1SA Cl1A 123.8(15) . . ?
Cl3A C1SA H1SA 109.8 . . ?

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
Re1 C1 C2 C2 -61.64(14) . . . 2_655 ?
Re1 C1 C2 C3 133.5(4) . . . . ?
Re1 C2 C3 C4 -117.0(4) . . . . ?
Re1 C2 C3 C8 68.0(5) . . . . ?
P1 C1 C2 Re1 -133.0(3) . . . . ?
P1 C1 C2 C2 165.4(2) . . . 2_655 ?
P1 C1 C2 C3 0.5(6) . . . . ?
P1 C11 C12 C13 177.9(3) . . . . ?
P1 C11 C16 C15 -177.4(4) . . . . ?
P1 C21 C22 C23 -176.8(5) . . . . ?
P1 C21 C26 C25 176.9(4) . . . . ?
P1 C31 C32 C33 177.7(4) . . . . ?
P1 C31 C36 C35 -177.2(4) . . . . ?
C1 P1 C11 C12 -113.0(3) . . . . ?
C1 P1 C11 C16 63.9(4) . . . . ?
C1 P1 C21 C22 -125.1(4) . . . . ?
C1 P1 C21 C26 58.7(4) . . . . ?
C1 P1 C31 C32 22.9(4) . . . . ?
C1 P1 C31 C36 -159.9(3) . . . . ?
C1 C2 C3 C4 137.0(4) . . . . ?
C1 C2 C3 C8 -38.0(6) . . . . ?
C2 C2 C3 C4 -26.2(5) 2_655 . . . ?
C2 C2 C3 C8 158.8(3) 2_655 . . . ?
C2 C3 C4 C5 -173.6(4) . . . . ?
C2 C3 C8 C7 172.9(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C3 C8 C7 -2.1(6) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C8 C3 C4 C5 1.9(6) . . . . ?
C11 P1 C1 Re1 -179.4(2) . . . . ?
C11 P1 C1 C2 -78.2(4) . . . . ?
C11 P1 C21 C22 -6.0(4) . . . . ?
C11 P1 C21 C26 177.7(3) . . . . ?
C11 P1 C31 C32 -89.6(4) . . . . ?
C11 P1 C31 C36 87.6(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C14 C15 C16 C11 -0.8(8) . . . . ?
C16 C11 C12 C13 1.0(6) . . . . ?
C21 P1 C1 Re1 -58.0(3) . . . . ?
C21 P1 C1 C2 43.2(4) . . . . ?
C21 P1 C11 C12 117.9(3) . . . . ?
C21 P1 C11 C16 -65.3(4) . . . . ?
C21 P1 C31 C32 155.1(4) . . . . ?
C21 P1 C31 C36 -27.7(4) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C21 C26 C25 0.7(7) . . . . ?
C22 C23 C24 C25 0.6(11) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C24 C25 C26 C21 -0.1(8) . . . . ?
C26 C21 C22 C23 -0.7(8) . . . . ?
C31 P1 C1 Re1 66.1(3) . . . . ?
C31 P1 C1 C2 167.4(3) . . . . ?
C31 P1 C11 C12 4.3(4) . . . . ?
C31 P1 C11 C16 -178.9(3) . . . . ?
C31 P1 C21 C22 108.3(4) . . . . ?
C31 P1 C21 C26 -67.9(4) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C31 C36 C35 0.0(7) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C31 -0.9(8) . . . . ?
C36 C31 C32 C33 0.6(7) . . . . ?


_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 3.035
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_tsang6cu_173k
_database_code_depnum_ccdc_archive 'CCDC 2244844'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 Cl4 P2 Re, 2[CH2Cl2]'
_chemical_formula_sum            'C64 H50 Cl4 P2 Re'
_chemical_formula_weight         1208.98
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.5823(3)
_cell_length_b                   22.9599(3)
_cell_length_c                   18.0278(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.9434(17)
_cell_angle_gamma                90
_cell_volume                     6136.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11366
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.7200
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.786
_diffrn_reflns_theta_min         3.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 176.00   1.00   16.00    --  113.00  45.00  30.00   91
  2  ω    -80.00 -10.00   1.00    5.00    --  -39.95 125.00 -90.00   70
  3  ω   -116.00  -3.00   1.00    5.00    --  -39.95 -19.00-180.00  113
  4  ω   -115.00 -38.00   1.00    5.00    --  -39.95 -37.00 120.00   77
  5  ω     35.00  78.00   1.00    5.00    --   39.95-125.00 -90.00   43
  6  ω      6.00  80.00   1.00    5.00    --   39.95 -99.00  90.00   74
  7  ω     82.00 172.00   1.00   16.00    --  113.00  30.00  90.00   90
  8  ω    104.00 178.00   1.00   16.00    --  113.00 111.00 -90.00   74
  9  ω    103.00 177.00   1.00   16.00    --  113.00  77.00 -30.00   74
 10  ω     35.00 109.00   1.00   16.00    --  113.00-111.00-150.00   74
 11  ω     35.00 109.00   1.00   16.00    --  113.00-111.00 120.00   74
 12  ω     29.00 107.00   1.00   16.00    --  113.00 -94.00-120.00   78
 13  ω     35.00 142.00   1.00   16.00    --  113.00 -30.00-150.00  107
 14  ω     43.00 146.00   1.00   16.00    --  113.00 -77.00 -60.00  103
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372332000
_diffrn_orient_matrix_UB_12      -0.0555933000
_diffrn_orient_matrix_UB_13      0.0266806000
_diffrn_orient_matrix_UB_21      0.0753949000
_diffrn_orient_matrix_UB_22      -0.0361003000
_diffrn_orient_matrix_UB_23      -0.0165421000
_diffrn_orient_matrix_UB_31      0.0607483000
_diffrn_orient_matrix_UB_32      0.0105645000
_diffrn_orient_matrix_UB_33      0.0843175000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9272
_reflns_number_total             12655
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.002
_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)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96)
;
_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 0.32671(2) 0.37455(2) 0.19741(2) 0.02924(7) Uani 1 1 d . . . . .
Cl1 Cl 0.46854(9) 0.32459(6) 0.21366(8) 0.0458(3) Uani 1 1 d . . . . .
Cl2 Cl 0.26457(10) 0.28557(6) 0.12855(8) 0.0453(3) Uani 1 1 d . . . . .
Cl3 Cl 0.33668(9) 0.40438(5) 0.07299(7) 0.0376(2) Uani 1 1 d . . . . .
Cl4 Cl 0.32847(9) 0.32285(5) 0.31309(7) 0.0397(3) Uani 1 1 d . . . . .
P1 P 0.52003(8) 0.46618(5) 0.29870(7) 0.0299(2) Uani 1 1 d . . . . .
P2 P 0.07928(8) 0.38075(5) 0.13639(6) 0.0315(2) Uani 1 1 d . . . . .
C1 C 0.4045(3) 0.44347(19) 0.2746(2) 0.0248(8) Uani 1 1 d . . . . .
H1 H 0.391407 0.439227 0.325283 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3230(3) 0.46701(18) 0.2195(3) 0.0276(9) Uani 1 1 d . . . . .
C3 C 0.2460(3) 0.4368(2) 0.2347(3) 0.0273(9) Uani 1 1 d . . . . .
C4 C 0.1894(3) 0.4119(2) 0.1616(3) 0.0301(9) Uani 1 1 d . . . . .
H4 H 0.187788 0.441236 0.120231 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3098(3) 0.5180(2) 0.1670(3) 0.0288(9) Uani 1 1 d . . . . .
C6 C 0.2254(3) 0.4459(2) 0.3100(3) 0.0313(9) Uani 1 1 d . . . . .
C7 C 0.3540(4) 0.5849(2) 0.0813(3) 0.0384(11) Uani 1 1 d . . . . .
H7 H 0.395670 0.595046 0.054541 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2807(4) 0.6215(2) 0.0757(3) 0.0364(10) Uani 1 1 d . . . . .
C9 C 0.2227(4) 0.6058(2) 0.1176(3) 0.0385(11) Uani 1 1 d . . . . .
H9 H 0.173119 0.630296 0.116292 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2362(3) 0.5552(2) 0.1611(3) 0.0335(10) Uani 1 1 d . . . . .
H10 H 0.194426 0.545210 0.187917 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2655(4) 0.6736(2) 0.0245(3) 0.0465(13) Uani 1 1 d . . . . .
C12 C 0.2526(4) 0.7283(2) 0.0521(4) 0.0464(13) Uani 1 1 d . . . . .
H12 H 0.252368 0.732484 0.104450 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2402(5) 0.7770(3) 0.0042(4) 0.0596(17) Uani 1 1 d . . . . .
H13 H 0.234396 0.814551 0.024285 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2365(8) 0.7706(4) -0.0708(6) 0.098(3) Uani 1 1 d . . . . .
H14 H 0.226081 0.803807 -0.103923 0.118 Uiso 1 1 calc R U . . .
C15 C 0.2477(9) 0.7166(4) -0.1007(5) 0.108(4) Uani 1 1 d . . . . .
H15 H 0.245211 0.712748 -0.153821 0.129 Uiso 1 1 calc R U . . .
C16 C 0.2626(7) 0.6677(3) -0.0520(4) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.270666 0.630482 -0.071844 0.092 Uiso 1 1 calc R U . . .
C17 C 0.3678(3) 0.5339(2) 0.1251(3) 0.0331(10) Uani 1 1 d . . . . .
H17 H 0.417515 0.509515 0.126510 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2462(3) 0.5001(2) 0.3451(3) 0.0322(9) Uani 1 1 d . . . . .
H22 H 0.279071 0.527135 0.324529 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2202(4) 0.5160(2) 0.4096(3) 0.0412(11) Uani 1 1 d . . . . .
H23 H 0.234195 0.553677 0.431810 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1734(3) 0.4761(3) 0.4417(3) 0.0398(11) Uani 1 1 d . . . . .
C25 C 0.1569(4) 0.4215(3) 0.4088(3) 0.0404(11) Uani 1 1 d . . . . .
H25 H 0.127370 0.393612 0.431423 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1814(3) 0.4056(2) 0.3443(3) 0.0375(11) Uani 1 1 d . . . . .
H26 H 0.168497 0.367543 0.323212 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1463(4) 0.4932(3) 0.5116(3) 0.0503(15) Uani 1 1 d . . . . .
C28 C 0.1029(5) 0.5455(4) 0.5120(4) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.091141 0.570728 0.468310 0.078 Uiso 1 1 calc R U . . .
C29 C 0.0759(6) 0.5617(4) 0.5766(5) 0.080(3) Uani 1 1 d . . . . .
H29 H 0.045823 0.597668 0.576530 0.096 Uiso 1 1 calc R U . . .
C30 C 0.0933(7) 0.5254(5) 0.6394(5) 0.096(4) Uani 1 1 d . . . . .
H30 H 0.075275 0.535905 0.683394 0.116 Uiso 1 1 calc R U . . .
C31 C 0.1366(7) 0.4739(5) 0.6388(4) 0.096(3) Uani 1 1 d . . . . .
H31 H 0.148904 0.449015 0.682882 0.115 Uiso 1 1 calc R U . . .
C32 C 0.1629(6) 0.4572(4) 0.5762(4) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.192530 0.420927 0.577058 0.087 Uiso 1 1 calc R U . . .
C41 C 0.5912(3) 0.4105(2) 0.3571(3) 0.0346(10) Uani 1 1 d . . . . .
C42 C 0.5656(4) 0.3832(3) 0.4153(3) 0.0522(15) Uani 1 1 d . . . . .
H42 H 0.509162 0.392339 0.422484 0.063 Uiso 1 1 calc R U . . .
C43 C 0.6217(5) 0.3429(3) 0.4629(4) 0.0571(16) Uani 1 1 d . . . . .
H43 H 0.604473 0.324768 0.503523 0.069 Uiso 1 1 calc R U . . .
C44 C 0.7029(4) 0.3287(3) 0.4516(4) 0.0525(15) Uani 1 1 d . . . . .
H44 H 0.741484 0.300750 0.484313 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7275(5) 0.3547(3) 0.3938(5) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.782786 0.344060 0.385593 0.084 Uiso 1 1 calc R U . . .
C46 C 0.6728(4) 0.3969(3) 0.3460(4) 0.0548(15) Uani 1 1 d . . . . .
H46 H 0.691341 0.415836 0.306631 0.066 Uiso 1 1 calc R U . . .
C51 C 0.5658(3) 0.4860(3) 0.2220(3) 0.0378(11) Uani 1 1 d . . . . .
C52 C 0.6043(5) 0.5407(3) 0.2224(4) 0.0609(17) Uani 1 1 d . . . . .
H52 H 0.610697 0.566551 0.264921 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6333(6) 0.5571(4) 0.1596(5) 0.084(3) Uani 1 1 d . . . . .
H53 H 0.658296 0.594772 0.158704 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6260(6) 0.5193(5) 0.0993(5) 0.086(3) Uani 1 1 d . . . . .
H54 H 0.645748 0.530610 0.056516 0.103 Uiso 1 1 calc R U . . .
C55 C 0.5900(5) 0.4653(4) 0.1009(4) 0.073(2) Uani 1 1 d . . . . .
H55 H 0.585934 0.439148 0.059122 0.087 Uiso 1 1 calc R U . . .
C56 C 0.5596(4) 0.4475(3) 0.1612(3) 0.0523(15) Uani 1 1 d . . . . .
H56 H 0.534930 0.409725 0.161214 0.063 Uiso 1 1 calc R U . . .
C61 C 0.5300(3) 0.5291(2) 0.3601(3) 0.0331(10) Uani 1 1 d . . . . .
C62 C 0.5974(4) 0.5328(2) 0.4323(3) 0.0409(11) Uani 1 1 d . . . . .
H62 H 0.637586 0.501170 0.450490 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6054(4) 0.5827(3) 0.4770(3) 0.0458(13) Uani 1 1 d . . . . .
H63 H 0.650661 0.584698 0.526301 0.055 Uiso 1 1 calc R U . . .
C64 C 0.5488(4) 0.6294(2) 0.4513(3) 0.0479(13) Uani 1 1 d . . . . .
H64 H 0.555781 0.663561 0.482191 0.057 Uiso 1 1 calc R U . . .
C65 C 0.4817(4) 0.6264(2) 0.3801(3) 0.0507(14) Uani 1 1 d . . . . .
H65 H 0.442498 0.658654 0.362254 0.061 Uiso 1 1 calc R U . . .
C66 C 0.4716(4) 0.5766(2) 0.3351(3) 0.0436(12) Uani 1 1 d . . . . .
H66 H 0.424733 0.574559 0.286849 0.052 Uiso 1 1 calc R U . . .
C71 C 0.0565(3) 0.3436(2) 0.0437(3) 0.0331(10) Uani 1 1 d . . . . .
C72 C 0.1081(4) 0.3540(3) -0.0052(3) 0.0485(14) Uani 1 1 d . . . . .
H72 H 0.155828 0.381578 0.009212 0.058 Uiso 1 1 calc R U . . .
C73 C 0.0903(5) 0.3245(3) -0.0746(3) 0.0535(15) Uani 1 1 d . . . . .
H73 H 0.127106 0.330670 -0.107197 0.064 Uiso 1 1 calc R U . . .
C74 C 0.0187(5) 0.2859(3) -0.0971(3) 0.0485(13) Uani 1 1 d . . . . .
H74 H 0.005946 0.265946 -0.145451 0.058 Uiso 1 1 calc R U . . .
C75 C -0.0341(4) 0.2763(2) -0.0495(3) 0.0396(11) Uani 1 1 d . . . . .
H75 H -0.083585 0.250095 -0.065355 0.048 Uiso 1 1 calc R U . . .
C76 C -0.0150(3) 0.3050(2) 0.0217(3) 0.0350(10) Uani 1 1 d . . . . .
H76 H -0.050855 0.298102 0.054911 0.042 Uiso 1 1 calc R U . . .
C81 C 0.0003(3) 0.4404(2) 0.1237(3) 0.0371(11) Uani 1 1 d . . . . .
C82 C 0.0127(4) 0.4821(3) 0.1819(3) 0.0459(13) Uani 1 1 d . . . . .
H82 H 0.064915 0.481071 0.226327 0.055 Uiso 1 1 calc R U . . .
C83 C -0.0520(4) 0.5257(3) 0.1748(4) 0.0517(14) Uani 1 1 d . . . . .
H83 H -0.043097 0.554702 0.214066 0.062 Uiso 1 1 calc R U . . .
C84 C -0.1286(4) 0.5269(3) 0.1111(4) 0.0515(14) Uani 1 1 d . . . . .
H84 H -0.173557 0.555540 0.107723 0.062 Uiso 1 1 calc R U . . .
C85 C -0.1400(4) 0.4864(3) 0.0522(4) 0.0556(16) Uani 1 1 d . . . . .
H85 H -0.191970 0.488013 0.007615 0.067 Uiso 1 1 calc R U . . .
C86 C -0.0753(4) 0.4433(3) 0.0583(4) 0.0487(13) Uani 1 1 d . . . . .
H86 H -0.083005 0.415762 0.017418 0.058 Uiso 1 1 calc R U . . .
C91 C 0.0518(4) 0.3296(2) 0.2017(3) 0.0398(11) Uani 1 1 d . . . . .
C92 C -0.0171(5) 0.3414(3) 0.2328(4) 0.0562(16) Uani 1 1 d . . . . .
H92 H -0.049966 0.376780 0.220081 0.067 Uiso 1 1 calc R U . . .
C93 C -0.0385(5) 0.3016(4) 0.2828(4) 0.070(2) Uani 1 1 d . . . . .
H93 H -0.085587 0.309672 0.304502 0.084 Uiso 1 1 calc R U . . .
C94 C 0.0099(6) 0.2499(4) 0.3003(4) 0.072(2) Uani 1 1 d . . . . .
H94 H -0.004196 0.222454 0.334278 0.087 Uiso 1 1 calc R U . . .
C95 C 0.0770(5) 0.2382(3) 0.2694(4) 0.0567(16) Uani 1 1 d . . . . .
H95 H 0.109269 0.202590 0.281925 0.068 Uiso 1 1 calc R U . . .
C96 C 0.0996(4) 0.2775(2) 0.2197(3) 0.0441(12) Uani 1 1 d . . . . .
H96 H 0.146890 0.268928 0.198419 0.053 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 Cl1 2.4263(13) . ?
Re1 Cl2 2.4315(12) . ?
Re1 Cl3 2.3957(11) . ?
Re1 Cl4 2.3923(11) . ?
Re1 C1 2.207(4) . ?
Re1 C2 2.164(4) . ?
Re1 C3 2.145(4) . ?
Re1 C4 2.209(5) . ?
P1 C1 1.794(4) . ?
P1 C41 1.804(5) . ?
P1 C51 1.798(5) . ?
P1 C61 1.798(5) . ?
P2 C4 1.783(5) . ?
P2 C71 1.811(5) . ?
P2 C81 1.807(6) . ?
P2 C91 1.806(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.454(6) . ?
C2 C3 1.483(6) . ?
C2 C5 1.478(6) . ?
C3 C4 1.458(6) . ?
C3 C6 1.502(6) . ?
C4 H4 1.0000 . ?
C5 C10 1.408(7) . ?
C5 C17 1.393(7) . ?
C6 C22 1.388(7) . ?
C6 C26 1.404(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C7 C17 1.391(7) . ?
C8 C9 1.393(7) . ?
C8 C11 1.484(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(8) . ?
C11 C16 1.372(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.343(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(8) . ?
C24 C25 1.377(8) . ?
C24 C27 1.498(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(10) . ?
C27 C32 1.386(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(10) . ?
C32 H32 0.9500 . ?
C41 C42 1.382(8) . ?
C41 C46 1.382(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.354(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(8) . ?
C46 H46 0.9500 . ?
C51 C52 1.391(9) . ?
C51 C56 1.388(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.365(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(9) . ?
C56 H56 0.9500 . ?
C61 C62 1.401(7) . ?
C61 C66 1.402(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(8) . ?
C66 H66 0.9500 . ?
C71 C72 1.385(7) . ?
C71 C76 1.383(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.373(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(7) . ?
C76 H76 0.9500 . ?
C81 C82 1.391(7) . ?
C81 C86 1.389(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.398(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.393(8) . ?
C86 H86 0.9500 . ?
C91 C92 1.383(8) . ?
C91 C96 1.394(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.394(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(12) . ?
C94 H94 0.9500 . ?
C94 C95 1.355(11) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(8) . ?
C96 H96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl2 82.48(5) . . ?
Cl3 Re1 Cl1 85.92(5) . . ?
Cl3 Re1 Cl2 83.84(4) . . ?
Cl4 Re1 Cl1 83.96(5) . . ?
Cl4 Re1 Cl2 85.64(4) . . ?
Cl4 Re1 Cl3 166.26(4) . . ?
C1 Re1 Cl1 87.71(12) . . ?
C1 Re1 Cl2 168.35(12) . . ?
C1 Re1 Cl3 101.78(11) . . ?
C1 Re1 Cl4 87.10(11) . . ?
C1 Re1 C4 101.57(16) . . ?
C2 Re1 Cl1 121.10(13) . . ?
C2 Re1 Cl2 152.78(13) . . ?
C2 Re1 Cl3 84.55(12) . . ?
C2 Re1 Cl4 108.67(12) . . ?
C2 Re1 C1 38.85(16) . . ?
C2 Re1 C4 66.10(17) . . ?
C3 Re1 Cl1 151.37(12) . . ?
C3 Re1 Cl2 122.70(13) . . ?
C3 Re1 Cl3 108.47(12) . . ?
C3 Re1 Cl4 84.69(12) . . ?
C3 Re1 C1 65.52(16) . . ?
C3 Re1 C2 40.27(16) . . ?
C3 Re1 C4 39.11(16) . . ?
C4 Re1 Cl1 169.44(12) . . ?
C4 Re1 Cl2 88.80(12) . . ?
C4 Re1 Cl3 87.24(12) . . ?
C4 Re1 Cl4 101.37(12) . . ?
C1 P1 C41 109.0(2) . . ?
C1 P1 C51 119.6(2) . . ?
C1 P1 C61 105.8(2) . . ?
C51 P1 C41 108.1(2) . . ?
C61 P1 C41 106.8(2) . . ?
C61 P1 C51 106.9(2) . . ?
C4 P2 C71 108.9(2) . . ?
C4 P2 C81 107.0(2) . . ?
C4 P2 C91 119.8(2) . . ?
C81 P2 C71 107.9(2) . . ?
C91 P2 C71 106.1(2) . . ?
C91 P2 C81 106.6(3) . . ?
Re1 C1 H1 106.2 . . ?
P1 C1 Re1 132.5(2) . . ?
P1 C1 H1 106.2 . . ?
C2 C1 Re1 69.0(2) . . ?
C2 C1 P1 131.1(3) . . ?
C2 C1 H1 106.2 . . ?
C1 C2 Re1 72.2(2) . . ?
C1 C2 C3 106.6(4) . . ?
C1 C2 C5 130.7(4) . . ?
C3 C2 Re1 69.2(2) . . ?
C5 C2 Re1 131.7(3) . . ?
C5 C2 C3 121.8(4) . . ?
C2 C3 Re1 70.6(2) . . ?
C2 C3 C6 120.8(4) . . ?
C4 C3 Re1 72.8(3) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C6 129.3(4) . . ?
C6 C3 Re1 133.3(3) . . ?
Re1 C4 H4 106.2 . . ?
P2 C4 Re1 133.5(2) . . ?
P2 C4 H4 106.2 . . ?
C3 C4 Re1 68.1(2) . . ?
C3 C4 P2 130.8(4) . . ?
C3 C4 H4 106.2 . . ?
C10 C5 C2 118.6(4) . . ?
C17 C5 C2 124.6(4) . . ?
C17 C5 C10 116.7(4) . . ?
C22 C6 C3 116.9(4) . . ?
C22 C6 C26 117.8(4) . . ?
C26 C6 C3 125.1(4) . . ?
C8 C7 H7 119.1 . . ?
C17 C7 H7 119.1 . . ?
C17 C7 C8 121.9(5) . . ?
C7 C8 C11 120.1(5) . . ?
C9 C8 C7 117.2(5) . . ?
C9 C8 C11 122.6(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 118.9 . . ?
C9 C10 C5 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C8 121.3(5) . . ?
C16 C11 C8 119.7(5) . . ?
C16 C11 C12 119.0(6) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(8) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.0(7) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C5 C17 H17 119.5 . . ?
C7 C17 C5 121.1(5) . . ?
C7 C17 H17 119.5 . . ?
C6 C22 H22 119.0 . . ?
C6 C22 C23 121.9(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C27 119.5(5) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 C27 122.4(5) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.7(5) . . ?
C26 C25 H25 118.7 . . ?
C6 C26 H26 120.1 . . ?
C25 C26 C6 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C24 119.9(6) . . ?
C28 C27 C32 118.6(6) . . ?
C32 C27 C24 121.5(7) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(8) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(9) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.7(9) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(9) . . ?
C31 C32 H32 120.0 . . ?
C42 C41 P1 119.6(4) . . ?
C42 C41 C46 120.1(5) . . ?
C46 C41 P1 120.2(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(6) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 118.7(6) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C52 C51 P1 119.8(5) . . ?
C56 C51 P1 120.0(5) . . ?
C56 C51 C52 120.2(5) . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(8) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.0(8) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 H56 120.7 . . ?
C55 C56 C51 118.7(7) . . ?
C55 C56 H56 120.7 . . ?
C62 C61 P1 121.3(4) . . ?
C62 C61 C66 118.5(5) . . ?
C66 C61 P1 120.2(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.9(5) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.7(5) . . ?
C65 C66 H66 119.7 . . ?
C72 C71 P2 121.3(4) . . ?
C76 C71 P2 118.6(4) . . ?
C76 C71 C72 120.1(5) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.1(5) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.1(6) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.1(5) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(5) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 119.5(5) . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C82 C81 P2 119.7(4) . . ?
C86 C81 P2 120.7(4) . . ?
C86 C81 C82 119.4(5) . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.7(5) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.3(6) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.1(6) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(6) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 120.3(6) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C92 C91 P2 120.4(5) . . ?
C92 C91 C96 120.0(5) . . ?
C96 C91 P2 119.5(4) . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.3(7) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 120.5 . . ?
C94 C93 C92 119.1(7) . . ?
C94 C93 H93 120.5 . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.6(6) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 119.4 . . ?
C94 C95 C96 121.2(7) . . ?
C96 C95 H95 119.4 . . ?
C91 C96 H96 120.6 . . ?
C95 C96 C91 118.9(6) . . ?
C95 C96 H96 120.6 . . ?

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
Re1 C1 C2 C3 60.9(3) . . . . ?
Re1 C1 C2 C5 -130.1(5) . . . . ?
Re1 C2 C3 C4 -63.5(3) . . . . ?
Re1 C2 C3 C6 129.5(4) . . . . ?
Re1 C2 C5 C10 120.3(4) . . . . ?
Re1 C2 C5 C17 -63.0(6) . . . . ?
Re1 C3 C4 P2 129.3(4) . . . . ?
Re1 C3 C6 C22 122.9(5) . . . . ?
Re1 C3 C6 C26 -61.7(7) . . . . ?
P1 C1 C2 Re1 128.7(4) . . . . ?
P1 C1 C2 C3 -170.3(3) . . . . ?
P1 C1 C2 C5 -1.4(7) . . . . ?
P1 C41 C42 C43 -176.6(5) . . . . ?
P1 C41 C46 C45 178.2(6) . . . . ?
P1 C51 C52 C53 -175.2(6) . . . . ?
P1 C51 C56 C55 175.9(5) . . . . ?
P1 C61 C62 C63 177.7(4) . . . . ?
P1 C61 C66 C65 -176.7(5) . . . . ?
P2 C71 C72 C73 178.9(5) . . . . ?
P2 C71 C76 C75 179.5(4) . . . . ?
P2 C81 C82 C83 -175.2(5) . . . . ?
P2 C81 C86 C85 174.2(5) . . . . ?
P2 C91 C92 C93 179.5(6) . . . . ?
P2 C91 C96 C95 -179.3(4) . . . . ?
C1 P1 C41 C42 -41.8(5) . . . . ?
C1 P1 C41 C46 140.9(5) . . . . ?
C1 P1 C51 C52 123.6(5) . . . . ?
C1 P1 C51 C56 -54.1(5) . . . . ?
C1 P1 C61 C62 128.4(4) . . . . ?
C1 P1 C61 C66 -53.7(5) . . . . ?
C1 C2 C3 Re1 -62.9(3) . . . . ?
C1 C2 C3 C4 -126.4(4) . . . . ?
C1 C2 C3 C6 66.6(5) . . . . ?
C1 C2 C5 C10 -136.7(5) . . . . ?
C1 C2 C5 C17 40.0(7) . . . . ?
C2 C3 C4 Re1 62.0(3) . . . . ?
C2 C3 C4 P2 -168.7(4) . . . . ?
C2 C3 C6 C22 31.2(6) . . . . ?
C2 C3 C6 C26 -153.4(5) . . . . ?
C2 C5 C10 C9 175.5(4) . . . . ?
C2 C5 C17 C7 -175.3(4) . . . . ?
C3 C2 C5 C10 30.8(6) . . . . ?
C3 C2 C5 C17 -152.5(4) . . . . ?
C3 C6 C22 C23 172.1(5) . . . . ?
C3 C6 C26 C25 -172.5(5) . . . . ?
C4 P2 C71 C72 -16.3(5) . . . . ?
C4 P2 C71 C76 164.9(4) . . . . ?
C4 P2 C81 C82 -51.8(5) . . . . ?
C4 P2 C81 C86 131.6(5) . . . . ?
C4 P2 C91 C92 119.9(5) . . . . ?
C4 P2 C91 C96 -61.1(5) . . . . ?
C4 C3 C6 C22 -132.8(5) . . . . ?
C4 C3 C6 C26 42.6(8) . . . . ?
C5 C2 C3 Re1 126.9(4) . . . . ?
C5 C2 C3 C4 63.5(5) . . . . ?
C5 C2 C3 C6 -103.5(5) . . . . ?
C6 C3 C4 Re1 -132.4(5) . . . . ?
C6 C3 C4 P2 -3.2(8) . . . . ?
C6 C22 C23 C24 1.4(8) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C7 C8 C11 C12 -128.8(6) . . . . ?
C7 C8 C11 C16 52.2(9) . . . . ?
C8 C7 C17 C5 -1.7(8) . . . . ?
C8 C9 C10 C5 1.7(8) . . . . ?
C8 C11 C12 C13 178.7(6) . . . . ?
C8 C11 C16 C15 179.6(9) . . . . ?
C9 C8 C11 C12 53.3(8) . . . . ?
C9 C8 C11 C16 -125.7(7) . . . . ?
C10 C5 C17 C7 1.4(7) . . . . ?
C11 C8 C9 C10 176.2(5) . . . . ?
C11 C12 C13 C14 3.0(12) . . . . ?
C12 C11 C16 C15 0.6(14) . . . . ?
C12 C13 C14 C15 -2.0(16) . . . . ?
C13 C14 C15 C16 0.3(19) . . . . ?
C14 C15 C16 C11 0.4(18) . . . . ?
C16 C11 C12 C13 -2.3(11) . . . . ?
C17 C5 C10 C9 -1.5(7) . . . . ?
C17 C7 C8 C9 1.8(7) . . . . ?
C17 C7 C8 C11 -176.3(5) . . . . ?
C22 C6 C26 C25 2.8(7) . . . . ?
C22 C23 C24 C25 1.7(8) . . . . ?
C22 C23 C24 C27 179.5(5) . . . . ?
C23 C24 C25 C26 -2.5(8) . . . . ?
C23 C24 C27 C28 49.1(8) . . . . ?
C23 C24 C27 C32 -131.6(7) . . . . ?
C24 C25 C26 C6 0.3(8) . . . . ?
C24 C27 C28 C29 179.1(6) . . . . ?
C24 C27 C32 C31 -179.5(7) . . . . ?
C25 C24 C27 C28 -133.2(7) . . . . ?
C25 C24 C27 C32 46.2(9) . . . . ?
C26 C6 C22 C23 -3.6(7) . . . . ?
C27 C24 C25 C26 179.7(5) . . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C27 C32 C31 -0.2(12) . . . . ?
C28 C29 C30 C31 0.1(14) . . . . ?
C29 C30 C31 C32 -0.5(16) . . . . ?
C30 C31 C32 C27 0.6(15) . . . . ?
C32 C27 C28 C29 -0.2(11) . . . . ?
C41 P1 C1 Re1 -69.8(3) . . . . ?
C41 P1 C1 C2 -168.7(4) . . . . ?
C41 P1 C51 C52 -111.0(5) . . . . ?
C41 P1 C51 C56 71.3(5) . . . . ?
C41 P1 C61 C62 12.3(5) . . . . ?
C41 P1 C61 C66 -169.8(4) . . . . ?
C41 C42 C43 C44 -1.3(11) . . . . ?
C42 C41 C46 C45 0.9(10) . . . . ?
C42 C43 C44 C45 0.2(12) . . . . ?
C43 C44 C45 C46 1.5(13) . . . . ?
C44 C45 C46 C41 -2.0(12) . . . . ?
C46 C41 C42 C43 0.7(10) . . . . ?
C51 P1 C1 Re1 55.1(4) . . . . ?
C51 P1 C1 C2 -43.7(5) . . . . ?
C51 P1 C41 C42 -173.2(5) . . . . ?
C51 P1 C41 C46 9.4(6) . . . . ?
C51 P1 C61 C62 -103.2(5) . . . . ?
C51 P1 C61 C66 74.7(5) . . . . ?
C51 C52 C53 C54 -1.6(14) . . . . ?
C52 C51 C56 C55 -1.7(9) . . . . ?
C52 C53 C54 C55 0.0(15) . . . . ?
C53 C54 C55 C56 0.8(14) . . . . ?
C54 C55 C56 C51 0.1(12) . . . . ?
C56 C51 C52 C53 2.4(11) . . . . ?
C61 P1 C1 Re1 175.7(3) . . . . ?
C61 P1 C1 C2 76.8(4) . . . . ?
C61 P1 C41 C42 72.1(5) . . . . ?
C61 P1 C41 C46 -105.2(5) . . . . ?
C61 P1 C51 C52 3.6(6) . . . . ?
C61 P1 C51 C56 -174.0(5) . . . . ?
C61 C62 C63 C64 -1.0(9) . . . . ?
C62 C61 C66 C65 1.3(9) . . . . ?
C62 C63 C64 C65 1.1(10) . . . . ?
C63 C64 C65 C66 0.0(10) . . . . ?
C64 C65 C66 C61 -1.2(10) . . . . ?
C66 C61 C62 C63 -0.2(8) . . . . ?
C71 P2 C4 Re1 -69.6(4) . . . . ?
C71 P2 C4 C3 -167.6(4) . . . . ?
C71 P2 C81 C82 -168.9(5) . . . . ?
C71 P2 C81 C86 14.5(6) . . . . ?
C71 P2 C91 C92 -116.6(5) . . . . ?
C71 P2 C91 C96 62.4(5) . . . . ?
C71 C72 C73 C74 2.3(11) . . . . ?
C72 C71 C76 C75 0.7(8) . . . . ?
C72 C73 C74 C75 -0.9(10) . . . . ?
C73 C74 C75 C76 -0.7(9) . . . . ?
C74 C75 C76 C71 0.8(8) . . . . ?
C76 C71 C72 C73 -2.2(9) . . . . ?
C81 P2 C4 Re1 174.0(3) . . . . ?
C81 P2 C4 C3 75.9(5) . . . . ?
C81 P2 C71 C72 99.6(5) . . . . ?
C81 P2 C71 C76 -79.3(4) . . . . ?
C81 P2 C91 C92 -1.7(5) . . . . ?
C81 P2 C91 C96 177.3(4) . . . . ?
C81 C82 C83 C84 1.1(10) . . . . ?
C82 C81 C86 C85 -2.4(10) . . . . ?
C82 C83 C84 C85 -2.8(11) . . . . ?
C83 C84 C85 C86 1.9(11) . . . . ?
C84 C85 C86 C81 0.7(11) . . . . ?
C86 C81 C82 C83 1.5(9) . . . . ?
C91 P2 C4 Re1 52.6(4) . . . . ?
C91 P2 C4 C3 -45.4(5) . . . . ?
C91 P2 C71 C72 -146.5(5) . . . . ?
C91 P2 C71 C76 34.7(5) . . . . ?
C91 P2 C81 C82 77.6(5) . . . . ?
C91 P2 C81 C86 -99.1(5) . . . . ?
C91 C92 C93 C94 -0.4(11) . . . . ?
C92 C91 C96 C95 -0.3(8) . . . . ?
C92 C93 C94 C95 0.0(12) . . . . ?
C93 C94 C95 C96 0.2(11) . . . . ?
C94 C95 C96 C91 -0.1(9) . . . . ?
C96 C91 C92 C93 0.5(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 374 electrons were 
found in a volume of 1400Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH2Cl2] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.682 0.250 -0.068 699.6 186.9 '4 DCM'
2 -0.704 0.750 -0.318 699.6 183.1 '4 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.429
####################################################################### 
# 
# 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_tsang7a_100k
_database_code_depnum_ccdc_archive 'CCDC 2244845'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H56 Cl4 N2 P2 Re, 7[CH2Cl2]'
_chemical_formula_sum            'C83 H70 Cl18 N2 P2 Re'
_chemical_formula_weight         1981.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re Cl4 P C40 H38'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   19.6823(7)
_cell_length_b                   18.6829(7)
_cell_length_c                   24.3283(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.713(4)
_cell_angle_gamma                90
_cell_volume                     8367.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11121
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2970
_cell_measurement_theta_min      3.0160
_shelx_estimated_absorpt_T_max   0.619
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    8.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3972
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.944
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00 109.00   1.00   38.00    --  113.00-111.00-120.00   64
  2  ω    -73.00 -10.00   1.00   12.00    --  -40.20 125.00 -30.00   63
  3  ω    -89.00  -6.00   1.00   12.00    --  -40.20 -19.00-120.00   83
  4  ω   -116.00 -17.00   1.00   12.00    --  -40.20 -37.00-180.00   99
  5  ω    -14.00  73.00   1.00   12.00    --   40.20 -77.00  90.00   87
  6  ω     42.00  86.00   1.00   12.00    --   40.20-125.00 -60.00   44
  7  ω     29.00 105.00   1.00   38.00    --  113.00 -94.00 -30.00   76
  8  ω     49.00 144.00   1.00   38.00    --  113.00 -30.00 -90.00   95
  9  ω     82.00 118.00   1.00   38.00    --  113.00  30.00 150.00   36
 10  ω     50.00 109.00   1.00   38.00    --  113.00-111.00  60.00   59
 11  ω    121.00 178.00   1.00   38.00    --  113.00  30.00 150.00   57
 12  ω    108.00 178.00   1.00   38.00    --  113.00 111.00  30.00   70
 13  ω     89.00 171.00   1.00   38.00    --  113.00  45.00  90.00   82
 14  ω     38.00 144.00   1.00   38.00    --  113.00 -30.00  90.00  106
 15  ω     35.00 140.00   1.00   38.00    --  113.00 -77.00  60.00  105
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0381873000
_diffrn_orient_matrix_UB_12      0.0351295000
_diffrn_orient_matrix_UB_13      0.0604467000
_diffrn_orient_matrix_UB_21      -0.0727975000
_diffrn_orient_matrix_UB_22      0.0333360000
_diffrn_orient_matrix_UB_23      -0.0025224000
_diffrn_orient_matrix_UB_31      -0.0158886000
_diffrn_orient_matrix_UB_32      -0.0666672000
_diffrn_orient_matrix_UB_33      0.0304011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10965
_reflns_number_total             17288
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         17288
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.016
_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)+(0.0893P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 Re1, P1, P2, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86)
;
_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 0.24944(2) 0.67712(2) 0.49278(2) 0.02230(10) Uani 1 1 d . . . . .
Cl1 Cl 0.28782(11) 0.76956(13) 0.44002(9) 0.0390(5) Uani 1 1 d . . . . .
Cl2 Cl 0.20986(10) 0.77923(10) 0.53591(8) 0.0318(4) Uani 1 1 d . . . . .
Cl3 Cl 0.13498(9) 0.68776(10) 0.41459(7) 0.0270(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36393(9) 0.69647(10) 0.56998(7) 0.0260(4) Uani 1 1 d . . . . .
P1 P 0.33880(10) 0.59590(12) 0.39783(7) 0.0253(4) Uani 1 1 d . . . . .
P2 P 0.15891(9) 0.61325(10) 0.59304(7) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.4533(4) 0.3943(4) 0.7047(3) 0.0310(15) Uani 1 1 d . . . . .
N2 N 0.0412(4) 0.3774(4) 0.3075(3) 0.0342(17) Uani 1 1 d . . . . .
C1 C 0.3095(4) 0.5997(4) 0.4595(3) 0.0257(14) Uani 1 1 d . . . . .
H1 H 0.351839 0.583831 0.494316 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2456(3) 0.5680(4) 0.4662(3) 0.0190(12) Uani 1 1 d . . . . .
C3 C 0.2553(4) 0.5713(4) 0.5305(3) 0.0205(13) Uani 1 1 d . . . . .
C4 C 0.1903(4) 0.6069(4) 0.5333(3) 0.0244(14) Uani 1 1 d . . . . .
H4 H 0.148790 0.586793 0.499908 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1866(4) 0.5218(4) 0.4246(3) 0.0223(14) Uani 1 1 d . . . . .
C6 C 0.3135(3) 0.5330(4) 0.5750(3) 0.0187(13) Uani 1 1 d . . . . .
C12 C 0.1549(4) 0.5382(5) 0.3646(3) 0.0267(16) Uani 1 1 d . . . . .
H12 H 0.165948 0.582345 0.350191 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1070(4) 0.4898(5) 0.3257(3) 0.0286(17) Uani 1 1 d . . . . .
H13 H 0.086705 0.500252 0.284862 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0896(4) 0.4268(4) 0.3473(3) 0.0240(15) Uani 1 1 d . . . . .
C15 C 0.1171(4) 0.4124(4) 0.4071(3) 0.0242(15) Uani 1 1 d . . . . .
H15 H 0.102689 0.370367 0.422080 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1661(4) 0.4602(4) 0.4452(3) 0.0254(16) Uani 1 1 d . . . . .
H16 H 0.185596 0.449856 0.486016 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0247(4) 0.3956(5) 0.2641(3) 0.0306(17) Uani 1 1 d . . . . .
C18 C -0.0616(4) 0.4575(5) 0.2538(3) 0.0343(19) Uani 1 1 d . . . . .
H18 H -0.043448 0.497291 0.279048 0.041 Uiso 1 1 calc R U . . .
C19 C -0.1266(5) 0.4635(5) 0.2062(4) 0.0359(19) Uani 1 1 d . . . . .
H19 H -0.152245 0.507589 0.197506 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1537(4) 0.4016(5) 0.1708(3) 0.0352(19) Uani 1 1 d . . . . .
H20 H -0.198727 0.404356 0.139012 0.042 Uiso 1 1 calc R U . . .
C21 C -0.1172(4) 0.3401(5) 0.1813(4) 0.039(2) Uani 1 1 d . . . . .
H21 H -0.135821 0.299907 0.156695 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0513(4) 0.3347(5) 0.2287(3) 0.0293(17) Uani 1 1 d . . . . .
C23 C 0.0001(5) 0.2777(5) 0.2520(4) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.0031(6) 0.2049(6) 0.2382(4) 0.052(3) Uani 1 1 d . . . . .
H24 H -0.035426 0.183591 0.206952 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0628(6) 0.1651(6) 0.2706(5) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.066258 0.116639 0.260095 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1174(6) 0.1940(6) 0.3179(5) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.156473 0.164392 0.340566 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1165(5) 0.2661(6) 0.3331(4) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.155542 0.286883 0.364246 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0567(4) 0.3057(5) 0.3012(3) 0.0322(18) Uani 1 1 d . . . . .
C32 C 0.3350(4) 0.4655(4) 0.5602(3) 0.0233(15) Uani 1 1 d . . . . .
H32 H 0.317131 0.450610 0.520330 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3811(4) 0.4206(4) 0.6019(3) 0.0196(13) Uani 1 1 d . . . . .
H33 H 0.393792 0.375277 0.590643 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4092(4) 0.4420(4) 0.6610(3) 0.0248(15) Uani 1 1 d . . . . .
C35 C 0.3913(4) 0.5106(4) 0.6765(3) 0.0252(15) Uani 1 1 d . . . . .
H35 H 0.411278 0.526647 0.716038 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3452(3) 0.5537(4) 0.6344(3) 0.0202(14) Uani 1 1 d . . . . .
H36 H 0.333903 0.599675 0.645555 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4336(4) 0.3274(5) 0.7148(3) 0.0303(16) Uani 1 1 d . . . . .
C38 C 0.3726(5) 0.2859(6) 0.6852(4) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.334266 0.305580 0.652888 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3681(5) 0.2180(5) 0.7024(4) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.327284 0.189531 0.681035 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4234(6) 0.1884(5) 0.7519(4) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.418352 0.141226 0.764574 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4843(5) 0.2280(5) 0.7816(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.522087 0.207861 0.814066 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4903(4) 0.2973(5) 0.7639(3) 0.0305(17) Uani 1 1 d . . . . .
C43 C 0.5448(5) 0.3516(5) 0.7850(3) 0.0320(18) Uani 1 1 d . . . . .
C44 C 0.6133(5) 0.3539(6) 0.8306(4) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.631733 0.313678 0.855228 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6530(5) 0.4175(6) 0.8381(4) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.697240 0.422103 0.870593 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6292(5) 0.4732(6) 0.7994(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.660396 0.513244 0.803548 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5616(5) 0.4743(5) 0.7543(4) 0.0338(18) Uani 1 1 d . . . . .
H47 H 0.544301 0.514986 0.729963 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5215(4) 0.4120(5) 0.7476(3) 0.0293(17) Uani 1 1 d . . . . .
C51 C 0.4106(4) 0.6600(5) 0.4097(3) 0.0315(18) Uani 1 1 d . . . . .
C52 C 0.4543(5) 0.6797(7) 0.4658(4) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.445283 0.661454 0.498991 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5117(5) 0.7266(7) 0.4730(4) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.543374 0.738609 0.511429 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5232(5) 0.7560(6) 0.4244(4) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.560406 0.790453 0.429444 0.052 Uiso 1 1 calc R U . . .
C55 C 0.4793(5) 0.7343(6) 0.3682(4) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.487990 0.752873 0.334968 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4242(5) 0.6870(5) 0.3602(3) 0.0351(19) Uani 1 1 d . . . . .
H56 H 0.395033 0.672141 0.321759 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3785(4) 0.5079(5) 0.3987(3) 0.0293(17) Uani 1 1 d . . . . .
C58 C 0.4495(4) 0.5005(5) 0.4011(4) 0.039(2) Uani 1 1 d . . . . .
H58 H 0.478792 0.541701 0.404076 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4774(5) 0.4339(6) 0.3993(4) 0.041(2) Uani 1 1 d . . . . .
H59 H 0.525996 0.429589 0.400524 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4371(5) 0.3737(5) 0.3958(3) 0.037(2) Uani 1 1 d . . . . .
H60 H 0.457225 0.327865 0.394377 0.045 Uiso 1 1 calc R U . . .
C61 C 0.3650(5) 0.3801(6) 0.3944(5) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.336441 0.338670 0.392864 0.057 Uiso 1 1 calc R U . . .
C62 C 0.3361(4) 0.4489(5) 0.3954(4) 0.0363(19) Uani 1 1 d . . . . .
H62 H 0.287395 0.454200 0.393687 0.044 Uiso 1 1 calc R U . . .
C63 C 0.2739(4) 0.6107(6) 0.3253(3) 0.038(2) Uani 1 1 d . . . . .
C64 C 0.2635(5) 0.5588(6) 0.2822(3) 0.045(2) Uani 1 1 d . . . . .
H64 H 0.291922 0.516363 0.291398 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2115(5) 0.5677(7) 0.2248(4) 0.056(3) Uani 1 1 d . . . . .
H65 H 0.203068 0.531038 0.196028 0.067 Uiso 1 1 calc R U . . .
C66 C 0.1733(5) 0.6317(8) 0.2121(4) 0.061(4) Uani 1 1 d . . . . .
H66 H 0.138987 0.639502 0.173781 0.073 Uiso 1 1 calc R U . . .
C67 C 0.1848(4) 0.6855(6) 0.2554(4) 0.045(2) Uani 1 1 d . . . . .
H67 H 0.158468 0.729270 0.246568 0.054 Uiso 1 1 calc R U . . .
C68 C 0.2360(4) 0.6728(6) 0.3120(3) 0.0361(19) Uani 1 1 d . . . . .
H68 H 0.244192 0.708494 0.341470 0.043 Uiso 1 1 calc R U . . .
C69 C 0.2223(4) 0.6344(5) 0.6648(3) 0.0296(17) Uani 1 1 d . . . . .
C70 C 0.2326(4) 0.5883(5) 0.7111(3) 0.0300(17) Uani 1 1 d . . . . .
H70 H 0.205868 0.544933 0.705693 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2822(5) 0.6058(5) 0.7655(4) 0.037(2) Uani 1 1 d . . . . .
H71 H 0.288041 0.574653 0.797696 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3229(4) 0.6661(5) 0.7744(4) 0.039(2) Uani 1 1 d . . . . .
H72 H 0.357822 0.675778 0.812127 0.047 Uiso 1 1 calc R U . . .
C73 C 0.3137(4) 0.7148(5) 0.7278(3) 0.0336(18) Uani 1 1 d . . . . .
H73 H 0.341555 0.757491 0.733680 0.040 Uiso 1 1 calc R U . . .
C74 C 0.2626(4) 0.6980(4) 0.6732(3) 0.0277(16) Uani 1 1 d . . . . .
H74 H 0.254864 0.729907 0.641152 0.033 Uiso 1 1 calc R U . . .
C75 C 0.1205(4) 0.5271(4) 0.5983(3) 0.0237(15) Uani 1 1 d . . . . .
C76 C 0.1635(5) 0.4658(5) 0.6099(4) 0.039(2) Uani 1 1 d . . . . .
H76 H 0.213252 0.469099 0.614029 0.047 Uiso 1 1 calc R U . . .
C77 C 0.1343(5) 0.4003(5) 0.6155(5) 0.046(2) Uani 1 1 d . . . . .
H77 H 0.164055 0.358764 0.623419 0.056 Uiso 1 1 calc R U . . .
C78 C 0.0620(5) 0.3948(5) 0.6095(4) 0.038(2) Uani 1 1 d . . . . .
H78 H 0.042617 0.349693 0.614532 0.046 Uiso 1 1 calc R U . . .
C79 C 0.0182(4) 0.4543(5) 0.5964(4) 0.038(2) Uani 1 1 d . . . . .
H79 H -0.031855 0.450188 0.591135 0.045 Uiso 1 1 calc R U . . .
C80 C 0.0474(4) 0.5212(5) 0.5907(3) 0.0288(16) Uani 1 1 d . . . . .
H80 H 0.017279 0.562470 0.581641 0.035 Uiso 1 1 calc R U . . .
C81 C 0.0874(4) 0.6787(5) 0.5757(3) 0.0278(15) Uani 1 1 d . . . . .
C82 C 0.0480(5) 0.6986(6) 0.5180(4) 0.041(2) Uani 1 1 d . . . . .
H82 H 0.057689 0.677011 0.486160 0.049 Uiso 1 1 calc R U . . .
C83 C -0.0055(5) 0.7504(6) 0.5078(4) 0.051(3) Uani 1 1 d . . . . .
H83 H -0.033610 0.763145 0.468498 0.061 Uiso 1 1 calc R U . . .
C84 C -0.0184(5) 0.7830(5) 0.5527(4) 0.040(2) Uani 1 1 d . . . . .
H84 H -0.053914 0.819865 0.544227 0.048 Uiso 1 1 calc R U . . .
C85 C 0.0181(5) 0.7647(5) 0.6098(4) 0.041(2) Uani 1 1 d . . . . .
H85 H 0.007256 0.787059 0.640800 0.050 Uiso 1 1 calc R U . . .
C86 C 0.0723(4) 0.7116(5) 0.6217(3) 0.0292(16) Uani 1 1 d . . . . .
H86 H 0.098745 0.698113 0.661194 0.035 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 Cl1 2.426(2) . ?
Re1 Cl2 2.434(2) . ?
Re1 Cl3 2.3878(15) . ?
Re1 Cl4 2.3964(15) . ?
Re1 C1 2.196(8) . ?
Re1 C2 2.131(8) . ?
Re1 C3 2.165(8) . ?
Re1 C4 2.204(8) . ?
P1 C1 1.789(8) . ?
P1 C51 1.796(9) . ?
P1 C57 1.817(8) . ?
P1 C63 1.797(7) . ?
P2 C4 1.773(7) . ?
P2 C69 1.795(7) . ?
P2 C75 1.803(8) . ?
P2 C81 1.798(8) . ?
N1 C34 1.423(9) . ?
N1 C37 1.357(11) . ?
N1 C48 1.417(9) . ?
N2 C14 1.430(9) . ?
N2 C17 1.395(9) . ?
N2 C28 1.394(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.451(9) . ?
C2 C3 1.509(9) . ?
C2 C5 1.514(9) . ?
C3 C4 1.464(10) . ?
C3 C6 1.455(9) . ?
C4 H4 1.0000 . ?
C5 C12 1.403(9) . ?
C5 C16 1.371(11) . ?
C6 C32 1.417(11) . ?
C6 C36 1.410(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(12) . ?
C14 C15 1.389(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.341(13) . ?
C17 C22 1.412(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.330(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(10) . ?
C22 C23 1.440(12) . ?
C23 C24 1.406(14) . ?
C23 C28 1.415(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(10) . ?
C34 C35 1.416(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(12) . ?
C37 C42 1.430(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.350(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.419(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(14) . ?
C42 C43 1.433(13) . ?
C43 C44 1.411(10) . ?
C43 C48 1.421(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(12) . ?
C51 C52 1.380(12) . ?
C51 C56 1.415(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.358(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(12) . ?
C57 C62 1.368(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.362(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.411(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.408(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(14) . ?
C63 C68 1.356(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.420(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(18) . ?
C66 H66 0.9500 . ?
C66 C67 1.417(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.410(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(12) . ?
C69 C74 1.402(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.355(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.412(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(12) . ?
C75 C80 1.387(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.375(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.404(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(11) . ?
C81 C86 1.398(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.387(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.352(14) . ?
C84 H84 0.9500 . ?
C84 C85 1.363(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.410(13) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 Cl2 82.94(8) . . ?
Cl3 Re1 Cl1 84.37(6) . . ?
Cl3 Re1 Cl2 85.56(6) . . ?
Cl3 Re1 Cl4 166.53(6) . . ?
Cl4 Re1 Cl1 85.68(6) . . ?
Cl4 Re1 Cl2 84.23(6) . . ?
C1 Re1 Cl1 88.0(2) . . ?
C1 Re1 Cl2 166.2(2) . . ?
C1 Re1 Cl3 103.92(19) . . ?
C1 Re1 Cl4 84.75(19) . . ?
C1 Re1 C4 102.2(3) . . ?
C2 Re1 Cl1 120.30(18) . . ?
C2 Re1 Cl2 153.86(19) . . ?
C2 Re1 Cl3 85.17(17) . . ?
C2 Re1 Cl4 107.73(17) . . ?
C2 Re1 C1 39.1(3) . . ?
C2 Re1 C3 41.1(2) . . ?
C2 Re1 C4 66.3(3) . . ?
C3 Re1 Cl1 153.40(19) . . ?
C3 Re1 Cl2 120.66(19) . . ?
C3 Re1 Cl3 107.93(17) . . ?
C3 Re1 Cl4 84.88(17) . . ?
C3 Re1 C1 66.4(3) . . ?
C3 Re1 C4 39.1(3) . . ?
C4 Re1 Cl1 166.59(19) . . ?
C4 Re1 Cl2 88.5(2) . . ?
C4 Re1 Cl3 84.69(18) . . ?
C4 Re1 Cl4 103.76(17) . . ?
C1 P1 C51 107.9(4) . . ?
C1 P1 C57 106.9(4) . . ?
C1 P1 C63 119.3(4) . . ?
C51 P1 C57 106.9(4) . . ?
C51 P1 C63 107.5(4) . . ?
C63 P1 C57 107.7(4) . . ?
C4 P2 C69 119.2(4) . . ?
C4 P2 C75 106.0(4) . . ?
C4 P2 C81 108.9(4) . . ?
C69 P2 C75 107.0(4) . . ?
C69 P2 C81 107.1(4) . . ?
C81 P2 C75 108.1(4) . . ?
C37 N1 C34 125.0(7) . . ?
C37 N1 C48 109.8(7) . . ?
C48 N1 C34 124.9(7) . . ?
C17 N2 C14 124.9(7) . . ?
C28 N2 C14 125.2(6) . . ?
C28 N2 C17 109.4(7) . . ?
Re1 C1 H1 106.2 . . ?
P1 C1 Re1 135.3(4) . . ?
P1 C1 H1 106.2 . . ?
C2 C1 Re1 68.0(4) . . ?
C2 C1 P1 128.9(6) . . ?
C2 C1 H1 106.2 . . ?
C1 C2 Re1 72.8(5) . . ?
C1 C2 C3 107.6(6) . . ?
C1 C2 C5 130.4(6) . . ?
C3 C2 Re1 70.7(4) . . ?
C3 C2 C5 120.2(6) . . ?
C5 C2 Re1 133.3(5) . . ?
C2 C3 Re1 68.2(4) . . ?
C4 C3 Re1 71.9(4) . . ?
C4 C3 C2 105.9(5) . . ?
C6 C3 Re1 132.4(5) . . ?
C6 C3 C2 121.9(6) . . ?
C6 C3 C4 131.3(6) . . ?
Re1 C4 H4 105.6 . . ?
P2 C4 Re1 136.0(4) . . ?
P2 C4 H4 105.6 . . ?
C3 C4 Re1 69.0(4) . . ?
C3 C4 P2 129.2(5) . . ?
C3 C4 H4 105.6 . . ?
C12 C5 C2 121.6(7) . . ?
C16 C5 C2 119.3(6) . . ?
C16 C5 C12 119.0(7) . . ?
C32 C6 C3 118.5(6) . . ?
C36 C6 C3 124.9(7) . . ?
C36 C6 C32 116.1(6) . . ?
C5 C12 H12 119.8 . . ?
C5 C12 C13 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 N2 119.3(7) . . ?
C13 C14 C15 120.5(7) . . ?
C15 C14 N2 120.2(7) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(7) . . ?
C16 C15 H15 120.3 . . ?
C5 C16 C15 121.1(6) . . ?
C5 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N2 C17 C22 108.0(7) . . ?
C18 C17 N2 130.5(8) . . ?
C18 C17 C22 121.5(7) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(8) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(8) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C23 107.4(7) . . ?
C21 C22 C17 118.6(8) . . ?
C21 C22 C23 134.0(8) . . ?
C24 C23 C22 134.7(8) . . ?
C24 C23 C28 118.2(8) . . ?
C28 C23 C22 107.0(8) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(9) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(10) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(10) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.2(9) . . ?
C28 C27 H27 121.4 . . ?
N2 C28 C23 108.1(7) . . ?
C27 C28 N2 129.1(8) . . ?
C27 C28 C23 122.7(9) . . ?
C6 C32 H32 118.9 . . ?
C33 C32 C6 122.2(6) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 N1 120.2(7) . . ?
C33 C34 C35 119.1(6) . . ?
C35 C34 N1 120.7(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(7) . . ?
C36 C35 H35 120.1 . . ?
C6 C36 H36 118.6 . . ?
C35 C36 C6 122.9(7) . . ?
C35 C36 H36 118.6 . . ?
N1 C37 C38 131.8(7) . . ?
N1 C37 C42 108.9(7) . . ?
C38 C37 C42 119.2(8) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(8) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(9) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C43 106.6(7) . . ?
C41 C42 C37 120.1(8) . . ?
C41 C42 C43 133.3(7) . . ?
C44 C43 C42 133.6(8) . . ?
C44 C43 C48 118.8(9) . . ?
C48 C43 C42 107.5(7) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 C43 117.6(8) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(8) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123.4(10) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 122.3 . . ?
C48 C47 C46 115.3(8) . . ?
C48 C47 H47 122.3 . . ?
N1 C48 C43 107.1(7) . . ?
C47 C48 N1 129.5(8) . . ?
C47 C48 C43 123.4(7) . . ?
C52 C51 P1 121.1(7) . . ?
C52 C51 C56 120.4(9) . . ?
C56 C51 P1 118.4(7) . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.1(9) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(9) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(10) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1(9) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 120.3 . . ?
C55 C56 C51 119.5(8) . . ?
C55 C56 H56 120.3 . . ?
C58 C57 P1 120.9(7) . . ?
C62 C57 P1 118.6(6) . . ?
C62 C57 C58 120.5(8) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(9) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(9) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(9) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(10) . . ?
C62 C61 H61 120.5 . . ?
C57 C62 C61 119.6(8) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 P1 119.9(7) . . ?
C68 C63 P1 120.3(8) . . ?
C68 C63 C64 119.8(8) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(10) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.6(10) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.1(8) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.8 . . ?
C68 C67 C66 118.5(10) . . ?
C68 C67 H67 120.8 . . ?
C63 C68 C67 121.4(10) . . ?
C63 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 P2 120.6(7) . . ?
C70 C69 C74 119.9(7) . . ?
C74 C69 P2 119.4(6) . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.2(8) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.0 . . ?
C72 C71 C70 121.9(8) . . ?
C72 C71 H71 119.0 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.4(7) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 121.1 . . ?
C74 C73 C72 117.7(8) . . ?
C74 C73 H73 121.1 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.7(8) . . ?
C73 C74 H74 119.6 . . ?
C76 C75 P2 120.5(6) . . ?
C80 C75 P2 120.1(7) . . ?
C80 C75 C76 119.3(8) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(8) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(9) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.1(9) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(8) . . ?
C80 C79 H79 120.1 . . ?
C75 C80 C79 120.0(8) . . ?
C75 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 P2 121.9(6) . . ?
C82 C81 C86 119.3(8) . . ?
C86 C81 P2 118.8(6) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 118.9(9) . . ?
C83 C82 H82 120.5 . . ?
C82 C83 H83 119.4 . . ?
C84 C83 C82 121.2(9) . . ?
C84 C83 H83 119.4 . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.9(9) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 H85 120.8 . . ?
C84 C85 C86 118.3(9) . . ?
C86 C85 H85 120.8 . . ?
C81 C86 C85 120.3(7) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?

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
Re1 C1 C2 C3 -62.5(5) . . . . ?
Re1 C1 C2 C5 132.8(8) . . . . ?
Re1 C2 C3 C4 62.5(5) . . . . ?
Re1 C2 C3 C6 -127.3(7) . . . . ?
Re1 C2 C5 C12 61.2(10) . . . . ?
Re1 C2 C5 C16 -122.3(7) . . . . ?
Re1 C3 C4 P2 -132.9(7) . . . . ?
Re1 C3 C6 C32 -123.7(7) . . . . ?
Re1 C3 C6 C36 64.1(9) . . . . ?
P1 C1 C2 Re1 -131.2(6) . . . . ?
P1 C1 C2 C3 166.3(6) . . . . ?
P1 C1 C2 C5 1.6(12) . . . . ?
P1 C51 C52 C53 176.6(9) . . . . ?
P1 C51 C56 C55 -178.5(7) . . . . ?
P1 C57 C58 C59 -177.3(7) . . . . ?
P1 C57 C62 C61 178.3(7) . . . . ?
P1 C63 C64 C65 178.4(9) . . . . ?
P1 C63 C68 C67 -179.9(7) . . . . ?
P2 C69 C70 C71 179.3(7) . . . . ?
P2 C69 C74 C73 -177.9(7) . . . . ?
P2 C75 C76 C77 178.2(7) . . . . ?
P2 C75 C80 C79 -178.3(6) . . . . ?
P2 C81 C82 C83 -178.8(8) . . . . ?
P2 C81 C86 C85 178.1(7) . . . . ?
N1 C34 C35 C36 -175.8(7) . . . . ?
N1 C37 C38 C39 175.8(10) . . . . ?
N1 C37 C42 C41 -177.6(8) . . . . ?
N1 C37 C42 C43 2.6(10) . . . . ?
N2 C14 C15 C16 178.0(7) . . . . ?
N2 C17 C18 C19 178.6(9) . . . . ?
N2 C17 C22 C21 -179.5(8) . . . . ?
N2 C17 C22 C23 0.6(11) . . . . ?
C1 P1 C51 C52 27.2(9) . . . . ?
C1 P1 C51 C56 -156.4(6) . . . . ?
C1 P1 C57 C58 -122.3(7) . . . . ?
C1 P1 C57 C62 59.4(7) . . . . ?
C1 P1 C63 C64 -123.0(8) . . . . ?
C1 P1 C63 C68 58.3(9) . . . . ?
C1 C2 C3 Re1 63.9(5) . . . . ?
C1 C2 C3 C4 126.4(6) . . . . ?
C1 C2 C3 C6 -63.4(9) . . . . ?
C1 C2 C5 C12 -44.4(12) . . . . ?
C1 C2 C5 C16 132.0(8) . . . . ?
C2 C3 C4 Re1 -60.1(5) . . . . ?
C2 C3 C4 P2 167.1(6) . . . . ?
C2 C3 C6 C32 -35.0(10) . . . . ?
C2 C3 C6 C36 152.8(7) . . . . ?
C2 C5 C12 C13 172.0(7) . . . . ?
C2 C5 C16 C15 -173.6(7) . . . . ?
C3 C2 C5 C12 152.5(7) . . . . ?
C3 C2 C5 C16 -31.1(10) . . . . ?
C3 C6 C32 C33 -169.4(7) . . . . ?
C3 C6 C36 C35 169.3(7) . . . . ?
C4 P2 C69 C70 -121.0(7) . . . . ?
C4 P2 C69 C74 57.6(8) . . . . ?
C4 P2 C75 C76 61.7(7) . . . . ?
C4 P2 C75 C80 -118.2(6) . . . . ?
C4 P2 C81 C82 21.3(9) . . . . ?
C4 P2 C81 C86 -157.1(7) . . . . ?
C4 C3 C6 C32 132.4(8) . . . . ?
C4 C3 C6 C36 -39.8(12) . . . . ?
C5 C2 C3 Re1 -129.5(7) . . . . ?
C5 C2 C3 C4 -67.0(9) . . . . ?
C5 C2 C3 C6 103.2(8) . . . . ?
C5 C12 C13 C14 2.0(12) . . . . ?
C6 C3 C4 Re1 131.0(8) . . . . ?
C6 C3 C4 P2 -1.9(13) . . . . ?
C6 C32 C33 C34 -1.1(11) . . . . ?
C12 C5 C16 C15 2.9(12) . . . . ?
C12 C13 C14 N2 -179.5(7) . . . . ?
C12 C13 C14 C15 2.2(12) . . . . ?
C13 C14 C15 C16 -3.8(12) . . . . ?
C14 N2 C17 C18 -9.1(16) . . . . ?
C14 N2 C17 C22 171.4(8) . . . . ?
C14 N2 C28 C23 -171.4(9) . . . . ?
C14 N2 C28 C27 5.5(16) . . . . ?
C14 C15 C16 C5 1.2(12) . . . . ?
C16 C5 C12 C13 -4.5(12) . . . . ?
C17 N2 C14 C13 -47.0(12) . . . . ?
C17 N2 C14 C15 131.2(9) . . . . ?
C17 N2 C28 C23 1.1(11) . . . . ?
C17 N2 C28 C27 178.0(10) . . . . ?
C17 C18 C19 C20 2.6(14) . . . . ?
C17 C22 C23 C24 176.8(13) . . . . ?
C17 C22 C23 C28 0.1(11) . . . . ?
C18 C17 C22 C21 1.0(14) . . . . ?
C18 C17 C22 C23 -178.9(9) . . . . ?
C18 C19 C20 C21 -2.2(15) . . . . ?
C19 C20 C21 C22 1.2(15) . . . . ?
C20 C21 C22 C17 -0.5(14) . . . . ?
C20 C21 C22 C23 179.3(11) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C21 C22 C23 C28 -179.8(10) . . . . ?
C22 C17 C18 C19 -2.1(14) . . . . ?
C22 C23 C24 C25 179.6(13) . . . . ?
C22 C23 C28 N2 -0.7(11) . . . . ?
C22 C23 C28 C27 -177.8(9) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C23 C28 N2 -178.1(10) . . . . ?
C24 C23 C28 C27 4.8(17) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 N2 178.8(11) . . . . ?
C26 C27 C28 C23 -4.7(17) . . . . ?
C28 N2 C14 C13 124.3(9) . . . . ?
C28 N2 C14 C15 -57.4(12) . . . . ?
C28 N2 C17 C18 178.4(10) . . . . ?
C28 N2 C17 C22 -1.0(10) . . . . ?
C28 C23 C24 C25 -4.0(19) . . . . ?
C32 C6 C36 C35 -3.0(10) . . . . ?
C32 C33 C34 N1 176.3(7) . . . . ?
C32 C33 C34 C35 -1.9(11) . . . . ?
C33 C34 C35 C36 2.3(11) . . . . ?
C34 N1 C37 C38 5.8(16) . . . . ?
C34 N1 C37 C42 -177.1(8) . . . . ?
C34 N1 C48 C43 175.9(8) . . . . ?
C34 N1 C48 C47 -4.8(15) . . . . ?
C34 C35 C36 C6 0.2(11) . . . . ?
C36 C6 C32 C33 3.5(11) . . . . ?
C37 N1 C34 C33 -55.5(11) . . . . ?
C37 N1 C34 C35 122.6(9) . . . . ?
C37 N1 C48 C43 1.1(10) . . . . ?
C37 N1 C48 C47 -179.6(9) . . . . ?
C37 C38 C39 C40 2.5(17) . . . . ?
C37 C42 C43 C44 -178.1(10) . . . . ?
C37 C42 C43 C48 -1.9(10) . . . . ?
C38 C37 C42 C41 -0.1(13) . . . . ?
C38 C37 C42 C43 -179.9(8) . . . . ?
C38 C39 C40 C41 -2.9(18) . . . . ?
C39 C40 C41 C42 1.8(17) . . . . ?
C40 C41 C42 C37 -0.4(15) . . . . ?
C40 C41 C42 C43 179.5(10) . . . . ?
C41 C42 C43 C44 2.0(18) . . . . ?
C41 C42 C43 C48 178.3(10) . . . . ?
C42 C37 C38 C39 -1.0(14) . . . . ?
C42 C43 C44 C45 179.1(10) . . . . ?
C42 C43 C48 N1 0.5(10) . . . . ?
C42 C43 C48 C47 -178.8(8) . . . . ?
C43 C44 C45 C46 -5.7(16) . . . . ?
C44 C43 C48 N1 177.5(8) . . . . ?
C44 C43 C48 C47 -1.9(14) . . . . ?
C44 C45 C46 C47 7.1(18) . . . . ?
C45 C46 C47 C48 -5.3(16) . . . . ?
C46 C47 C48 N1 -176.4(9) . . . . ?
C46 C47 C48 C43 2.8(14) . . . . ?
C48 N1 C34 C33 130.4(9) . . . . ?
C48 N1 C34 C35 -51.4(11) . . . . ?
C48 N1 C37 C38 -179.3(10) . . . . ?
C48 N1 C37 C42 -2.3(10) . . . . ?
C48 C43 C44 C45 3.2(14) . . . . ?
C51 P1 C1 Re1 70.7(6) . . . . ?
C51 P1 C1 C2 168.3(7) . . . . ?
C51 P1 C57 C58 -7.0(8) . . . . ?
C51 P1 C57 C62 174.8(6) . . . . ?
C51 P1 C63 C64 113.8(8) . . . . ?
C51 P1 C63 C68 -64.9(8) . . . . ?
C51 C52 C53 C54 3.0(19) . . . . ?
C52 C51 C56 C55 -2.1(14) . . . . ?
C52 C53 C54 C55 -4.2(17) . . . . ?
C53 C54 C55 C56 2.3(15) . . . . ?
C54 C55 C56 C51 0.8(13) . . . . ?
C56 C51 C52 C53 0.2(16) . . . . ?
C57 P1 C1 Re1 -174.6(5) . . . . ?
C57 P1 C1 C2 -77.1(8) . . . . ?
C57 P1 C51 C52 -87.5(9) . . . . ?
C57 P1 C51 C56 89.0(7) . . . . ?
C57 P1 C63 C64 -1.0(9) . . . . ?
C57 P1 C63 C68 -179.8(7) . . . . ?
C57 C58 C59 C60 -0.8(14) . . . . ?
C58 C57 C62 C61 0.1(13) . . . . ?
C58 C59 C60 C61 -0.4(14) . . . . ?
C59 C60 C61 C62 1.4(14) . . . . ?
C60 C61 C62 C57 -1.2(14) . . . . ?
C62 C57 C58 C59 1.0(13) . . . . ?
C63 P1 C1 Re1 -52.2(7) . . . . ?
C63 P1 C1 C2 45.3(9) . . . . ?
C63 P1 C51 C52 157.1(8) . . . . ?
C63 P1 C51 C56 -26.4(8) . . . . ?
C63 P1 C57 C58 108.3(7) . . . . ?
C63 P1 C57 C62 -70.0(7) . . . . ?
C63 C64 C65 C66 2.9(18) . . . . ?
C64 C63 C68 C67 1.4(14) . . . . ?
C64 C65 C66 C67 -1.5(18) . . . . ?
C65 C66 C67 C68 0.1(16) . . . . ?
C66 C67 C68 C63 0.0(14) . . . . ?
C68 C63 C64 C65 -2.9(16) . . . . ?
C69 P2 C4 Re1 -55.7(7) . . . . ?
C69 P2 C4 C3 44.6(9) . . . . ?
C69 P2 C75 C76 -66.5(7) . . . . ?
C69 P2 C75 C80 113.6(6) . . . . ?
C69 P2 C81 C82 151.6(8) . . . . ?
C69 P2 C81 C86 -26.9(8) . . . . ?
C69 C70 C71 C72 -2.1(14) . . . . ?
C70 C69 C74 C73 0.7(13) . . . . ?
C70 C71 C72 C73 2.2(15) . . . . ?
C71 C72 C73 C74 -0.7(14) . . . . ?
C72 C73 C74 C69 -0.6(13) . . . . ?
C74 C69 C70 C71 0.7(13) . . . . ?
C75 P2 C4 Re1 -176.3(5) . . . . ?
C75 P2 C4 C3 -76.0(8) . . . . ?
C75 P2 C69 C70 -1.0(8) . . . . ?
C75 P2 C69 C74 177.6(6) . . . . ?
C75 P2 C81 C82 -93.4(8) . . . . ?
C75 P2 C81 C86 88.2(7) . . . . ?
C75 C76 C77 C78 0.0(15) . . . . ?
C76 C75 C80 C79 1.8(11) . . . . ?
C76 C77 C78 C79 1.8(16) . . . . ?
C77 C78 C79 C80 -1.9(14) . . . . ?
C78 C79 C80 C75 0.1(13) . . . . ?
C80 C75 C76 C77 -1.8(13) . . . . ?
C81 P2 C4 Re1 67.7(6) . . . . ?
C81 P2 C4 C3 167.9(7) . . . . ?
C81 P2 C69 C70 114.8(7) . . . . ?
C81 P2 C69 C74 -66.6(7) . . . . ?
C81 P2 C75 C76 178.4(6) . . . . ?
C81 P2 C75 C80 -1.5(7) . . . . ?
C81 C82 C83 C84 2.0(17) . . . . ?
C82 C81 C86 C85 -0.4(13) . . . . ?
C82 C83 C84 C85 -2.9(18) . . . . ?
C83 C84 C85 C86 2.1(16) . . . . ?
C84 C85 C86 C81 -0.4(14) . . . . ?
C86 C81 C82 C83 -0.3(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1195 electrons were 
found in a volume of 3116Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[CH2Cl2] per Asymmetric Unit 
which account for 1176 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 -0.802 -0.392 3116.4 1194.9 '28 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.697
