# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tsang4a_173k
_database_code_depnum_ccdc_archive 'CCDC 2205733'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2022-09-07 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Cl3 P2 Re, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H46 Cl7 P2 Re'
_chemical_formula_weight         1191.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re P3 Cl2 C40 H38 O2 '
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9390(6)
_cell_length_b                   13.1090(6)
_cell_length_c                   18.4122(10)
_cell_angle_alpha                85.943(4)
_cell_angle_beta                 80.643(4)
_cell_angle_gamma                72.033(4)
_cell_volume                     2477.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10222
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.7060
_cell_measurement_theta_min      2.4250
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    9.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79297
_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    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16048
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.189
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     91.00 174.00   1.00    6.00    --  113.00  45.00 -30.00   83
  2  ω    -79.00  -6.00   1.00    3.00    --  -39.95 125.00  90.00   73
  3  ω   -116.00 -18.00   1.00    3.00    --  -39.95 -37.00-180.00   98
  4  ω   -115.00 -14.00   1.00    3.00    --  -39.95 -37.00 -90.00  101
  5  ω     31.00  93.00   1.00    3.00    --   39.95-125.00   0.00   62
  6  ω    -14.00  43.00   1.00    3.00    --   39.95 -77.00  60.00   57
  7  ω     37.00 138.00   1.00    6.00    --  113.00 -72.00 161.00  101
  8  ω    104.00 178.00   1.00    6.00    --  113.00 111.00 -90.00   74
  9  ω    107.00 176.00   1.00    6.00    --  113.00  77.00-120.00   69
 10  ω    116.00 143.00   1.00    6.00    --  113.00 -30.00 150.00   27
 11  ω     76.00 109.00   1.00    6.00    --  113.00-111.00 -60.00   33
 12  ω     37.00 103.00   1.00    6.00    --  113.00 -30.00 150.00   66
 13  ω     35.00 109.00   1.00    6.00    --  113.00-111.00 120.00   74
 14  ω     55.00 144.00   1.00    6.00    --  113.00 -30.00 -90.00   89
 15  ω     34.00 141.00   1.00    6.00    --  113.00 -77.00 -60.00  107
;
_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      -0.0106960000
_diffrn_orient_matrix_UB_12      -0.0995552000
_diffrn_orient_matrix_UB_13      0.0472114000
_diffrn_orient_matrix_UB_21      0.0920112000
_diffrn_orient_matrix_UB_22      0.0183442000
_diffrn_orient_matrix_UB_23      0.0493349000
_diffrn_orient_matrix_UB_31      -0.1175921000
_diffrn_orient_matrix_UB_32      0.0708893000
_diffrn_orient_matrix_UB_33      0.0503164000
_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                9113
_reflns_number_total             10015
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.025
_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)+(0.0313P)²+0.9803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
1.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
1.c Aromatic/amide H refined with riding coordinates:
 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),
  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)
;
_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 0.48364(2) 0.25373(2) 0.24437(2) 0.01502(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43292(7) 0.41552(6) 0.16255(4) 0.02464(14) Uani 1 1 d . . . . .
Cl2 Cl 0.52171(7) 0.37089(6) 0.32732(4) 0.02222(14) Uani 1 1 d . . . . .
Cl3 Cl 0.44169(7) 0.17014(6) 0.14295(4) 0.02135(13) Uani 1 1 d . . . . .
P1 P 0.78957(7) 0.13364(6) 0.12435(4) 0.01661(13) Uani 1 1 d . . . . .
P2 P 0.18488(7) 0.37181(6) 0.36867(4) 0.01751(14) Uani 1 1 d . . . . .
C1 C 0.6946(3) 0.2026(2) 0.20399(15) 0.0173(5) Uani 1 1 d . . . . .
H1 H 0.7349 0.2534 0.2190 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6384(3) 0.1520(2) 0.26900(15) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.2786(3) 0.2877(2) 0.29513(15) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.2243 0.2853 0.2583 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3742(3) 0.1824(2) 0.30364(16) 0.0176(5) Uani 1 1 d . . . . .
C11 C 0.6959(3) 0.0859(2) 0.32865(16) 0.0185(5) Uani 1 1 d . . . . .
C12 C 0.8278(3) 0.0262(3) 0.32002(17) 0.0224(6) Uani 1 1 d . . . . .
H12 H 0.8805 0.0297 0.2755 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8803(3) -0.0380(3) 0.37725(19) 0.0279(7) Uani 1 1 d . . . . .
H13 H 0.9670 -0.0795 0.3702 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8042(3) -0.0407(3) 0.44490(18) 0.0285(7) Uani 1 1 d . . . . .
H14 H 0.8398 -0.0838 0.4832 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6744(3) 0.0213(3) 0.45533(18) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.6236 0.0211 0.5010 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6208(3) 0.0831(3) 0.39785(17) 0.0229(6) Uani 1 1 d . . . . .
H16 H 0.5337 0.1235 0.4051 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3589(3) 0.0778(2) 0.32169(16) 0.0188(6) Uani 1 1 d . . . . .
C22 C 0.4594(3) -0.0150(2) 0.29779(17) 0.0232(6) Uani 1 1 d . . . . .
H22 H 0.5371 -0.0086 0.2718 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4444(4) -0.1154(3) 0.31239(19) 0.0283(7) Uani 1 1 d . . . . .
H23 H 0.5116 -0.1761 0.2960 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3291(4) -0.1262(3) 0.35149(19) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.3191 -0.1939 0.3616 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2293(4) -0.0357(3) 0.37527(19) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.1526 -0.0431 0.4020 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2417(3) 0.0654(3) 0.35991(17) 0.0233(6) Uani 1 1 d . . . . .
H26 H 0.1725 0.1256 0.3748 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9568(3) 0.0782(2) 0.14048(15) 0.0191(6) Uani 1 1 d . . . . .
C32 C 1.0265(3) -0.0299(3) 0.12903(17) 0.0242(6) Uani 1 1 d . . . . .
H32 H 0.9892 -0.0750 0.1100 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1526(3) -0.0697(3) 0.14639(19) 0.0305(7) Uani 1 1 d . . . . .
H33 H 1.1984 -0.1419 0.1397 0.037 Uiso 1 1 calc R U . . .
C34 C 1.2096(3) -0.0031(3) 0.17330(19) 0.0325(8) Uani 1 1 d . . . . .
H34 H 1.2936 -0.0301 0.1847 0.039 Uiso 1 1 calc R U . . .
C35 C 1.1414(3) 0.1045(3) 0.18333(19) 0.0302(7) Uani 1 1 d . . . . .
H35 H 1.1802 0.1497 0.2010 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0155(3) 0.1452(3) 0.16708(17) 0.0244(6) Uani 1 1 d . . . . .
H36 H 0.9704 0.2174 0.1740 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7920(3) 0.2241(2) 0.04681(16) 0.0211(6) Uani 1 1 d . . . . .
C42 C 0.9089(3) 0.2287(3) 0.00479(18) 0.0264(7) Uani 1 1 d . . . . .
H42 H 0.9879 0.1851 0.0171 0.032 Uiso 1 1 calc R U . . .
C43 C 0.9059(4) 0.2991(3) -0.05547(19) 0.0315(7) Uani 1 1 d . . . . .
H43 H 0.9834 0.3027 -0.0834 0.038 Uiso 1 1 calc R U . . .
C44 C 0.7886(4) 0.3639(3) -0.07420(19) 0.0338(8) Uani 1 1 d . . . . .
H44 H 0.7876 0.4106 -0.1147 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6729(4) 0.3591(3) -0.0327(2) 0.0369(8) Uani 1 1 d . . . . .
H45 H 0.5943 0.4026 -0.0456 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6733(3) 0.2899(3) 0.02782(19) 0.0296(7) Uani 1 1 d . . . . .
H46 H 0.5954 0.2872 0.0557 0.035 Uiso 1 1 calc R U . . .
C51 C 0.7402(3) 0.0233(2) 0.10056(17) 0.0206(6) Uani 1 1 d . . . . .
C52 C 0.7054(3) 0.0198(3) 0.03158(19) 0.0285(7) Uani 1 1 d . . . . .
H52 H 0.7099 0.0738 -0.0034 0.034 Uiso 1 1 calc R U . . .
C53 C 0.6641(4) -0.0649(3) 0.0154(2) 0.0366(8) Uani 1 1 d . . . . .
H53 H 0.6406 -0.0674 -0.0306 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6577(4) -0.1449(3) 0.0668(2) 0.0393(9) Uani 1 1 d . . . . .
H54 H 0.6277 -0.2003 0.0558 0.047 Uiso 1 1 calc R U . . .
C55 C 0.6959(4) -0.1438(3) 0.1352(2) 0.0358(8) Uani 1 1 d . . . . .
H55 H 0.6939 -0.1993 0.1693 0.043 Uiso 1 1 calc R U . . .
C56 C 0.7368(3) -0.0594(3) 0.15222(18) 0.0262(6) Uani 1 1 d . . . . .
H56 H 0.7619 -0.0579 0.1979 0.031 Uiso 1 1 calc R U . . .
C61 C 0.1253(3) 0.5088(2) 0.33740(16) 0.0213(6) Uani 1 1 d . . . . .
C62 C -0.0069(3) 0.5662(3) 0.35085(19) 0.0271(7) Uani 1 1 d . . . . .
H62 H -0.0659 0.5345 0.3776 0.032 Uiso 1 1 calc R U . . .
C63 C -0.0494(4) 0.6711(3) 0.3239(2) 0.0332(8) Uani 1 1 d . . . . .
H63 H -0.1371 0.7096 0.3330 0.040 Uiso 1 1 calc R U . . .
C64 C 0.0376(4) 0.7187(3) 0.2839(2) 0.0333(8) Uani 1 1 d . . . . .
H64 H 0.0084 0.7883 0.2652 0.040 Uiso 1 1 calc R U . . .
C65 C 0.1690(4) 0.6618(3) 0.2718(2) 0.0338(8) Uani 1 1 d . . . . .
H65 H 0.2279 0.6942 0.2458 0.041 Uiso 1 1 calc R U . . .
C66 C 0.2134(3) 0.5569(3) 0.29834(18) 0.0278(7) Uani 1 1 d . . . . .
H66 H 0.3015 0.5193 0.2900 0.033 Uiso 1 1 calc R U . . .
C71 C 0.2673(3) 0.3653(3) 0.44673(17) 0.0214(6) Uani 1 1 d . . . . .
C72 C 0.2804(3) 0.4568(3) 0.47373(18) 0.0258(6) Uani 1 1 d . . . . .
H72 H 0.2461 0.5234 0.4517 0.031 Uiso 1 1 calc R U . . .
C73 C 0.3452(4) 0.4484(3) 0.5342(2) 0.0329(8) Uani 1 1 d . . . . .
H73 H 0.3544 0.5095 0.5526 0.039 Uiso 1 1 calc R U . . .
C74 C 0.3960(4) 0.3488(3) 0.5668(2) 0.0363(8) Uani 1 1 d . . . . .
H74 H 0.4402 0.3433 0.6067 0.044 Uiso 1 1 calc R U . . .
C75 C 0.3815(4) 0.2584(3) 0.54066(19) 0.0335(8) Uani 1 1 d . . . . .
H75 H 0.4146 0.1921 0.5634 0.040 Uiso 1 1 calc R U . . .
C76 C 0.3175(3) 0.2657(3) 0.48036(17) 0.0239(6) Uani 1 1 d . . . . .
H76 H 0.3082 0.2044 0.4625 0.029 Uiso 1 1 calc R U . . .
C81 C 0.0416(3) 0.3310(2) 0.40212(17) 0.0213(6) Uani 1 1 d . . . . .
C82 C 0.0071(3) 0.3061(2) 0.47568(18) 0.0239(6) Uani 1 1 d . . . . .
H82 H 0.0552 0.3151 0.5107 0.029 Uiso 1 1 calc R U . . .
C83 C -0.0985(3) 0.2680(3) 0.4973(2) 0.0327(8) Uani 1 1 d . . . . .
H83 H -0.1199 0.2507 0.5466 0.039 Uiso 1 1 calc R U . . .
C84 C -0.1722(3) 0.2557(3) 0.4461(2) 0.0347(8) Uani 1 1 d . . . . .
H84 H -0.2422 0.2291 0.4608 0.042 Uiso 1 1 calc R U . . .
C85 C -0.1414(3) 0.2830(3) 0.3729(2) 0.0339(8) Uani 1 1 d . . . . .
H85 H -0.1923 0.2768 0.3386 0.041 Uiso 1 1 calc R U . . .
C86 C -0.0347(3) 0.3196(3) 0.35062(18) 0.0270(7) Uani 1 1 d . . . . .
H86 H -0.0135 0.3366 0.3013 0.032 Uiso 1 1 calc R U . . .
Cl11 Cl 0.75805(14) 0.56260(13) 0.23759(8) 0.0694(4) Uani 1 1 d . . . . .
Cl12 Cl 0.51241(13) 0.66287(10) 0.18580(10) 0.0707(4) Uani 1 1 d . . . . .
C1S C 0.6378(4) 0.5431(4) 0.1923(2) 0.0450(10) Uani 1 1 d . . . . .
H1SA H 0.6762 0.5167 0.1433 0.054 Uiso 1 1 calc R U . . .
H1SB H 0.6027 0.4895 0.2192 0.054 Uiso 1 1 calc R U . . .
Cl13 Cl 0.05444(12) 0.42003(9) 0.13987(6) 0.0500(2) Uani 1 1 d . . . . .
Cl14 Cl 0.16796(12) 0.41478(9) -0.01498(6) 0.0512(3) Uani 1 1 d . . . . .
C2S C 0.1905(4) 0.3597(4) 0.0736(2) 0.0467(10) Uani 1 1 d . . . . .
H2SA H 0.2678 0.3704 0.0869 0.056 Uiso 1 1 calc R U . . .
H2SB H 0.2034 0.2831 0.0733 0.056 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 2.4837(7) . ?
Re1 Cl2 2.4079(7) . ?
Re1 Cl3 2.4035(7) . ?
Re1 C1 2.211(3) . ?
Re1 C2 1.903(3) . ?
Re1 C3 2.205(3) . ?
Re1 C4 1.903(3) . ?
P1 C1 1.778(3) . ?
P1 C31 1.814(3) . ?
P1 C41 1.792(3) . ?
P1 C51 1.795(3) . ?
P2 C3 1.778(3) . ?
P2 C61 1.799(3) . ?
P2 C71 1.800(3) . ?
P2 C81 1.811(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.467(4) . ?
C2 C11 1.451(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.469(4) . ?
C4 C21 1.442(4) . ?
C11 C12 1.402(4) . ?
C11 C16 1.404(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9300 . ?
C21 C22 1.405(4) . ?
C21 C26 1.409(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.399(4) . ?
C31 C36 1.390(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9300 . ?
C41 C42 1.399(4) . ?
C41 C46 1.402(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(5) . ?
C46 H46 0.9300 . ?
C51 C52 1.391(4) . ?
C51 C56 1.397(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.373(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.392(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(5) . ?
C56 H56 0.9300 . ?
C61 C62 1.399(4) . ?
C61 C66 1.389(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.392(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.382(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.389(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.391(5) . ?
C66 H66 0.9300 . ?
C71 C72 1.386(4) . ?
C71 C76 1.393(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.395(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.387(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.373(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.388(5) . ?
C76 H76 0.9300 . ?
C81 C82 1.389(4) . ?
C81 C86 1.404(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.385(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.384(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.384(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.386(5) . ?
C86 H86 0.9300 . ?
Cl11 C1S 1.756(4) . ?
Cl12 C1S 1.749(5) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl13 C2S 1.775(5) . ?
Cl14 C2S 1.759(4) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?

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 Cl1 84.62(3) . . ?
Cl3 Re1 Cl1 82.80(2) . . ?
Cl3 Re1 Cl2 167.30(2) . . ?
C1 Re1 Cl1 95.18(8) . . ?
C1 Re1 Cl2 88.13(8) . . ?
C1 Re1 Cl3 91.31(7) . . ?
C2 Re1 Cl1 135.31(9) . . ?
C2 Re1 Cl2 85.78(8) . . ?
C2 Re1 Cl3 102.03(8) . . ?
C2 Re1 C1 40.92(11) . . ?
C2 Re1 C3 131.74(11) . . ?
C3 Re1 Cl1 92.14(8) . . ?
C3 Re1 Cl2 91.85(8) . . ?
C3 Re1 Cl3 90.32(8) . . ?
C3 Re1 C1 172.65(10) . . ?
C4 Re1 Cl1 131.45(9) . . ?
C4 Re1 Cl2 104.69(9) . . ?
C4 Re1 Cl3 85.05(9) . . ?
C4 Re1 C1 131.99(11) . . ?
C4 Re1 C2 93.19(12) . . ?
C4 Re1 C3 41.07(11) . . ?
C1 P1 C31 108.98(13) . . ?
C1 P1 C41 111.01(14) . . ?
C1 P1 C51 114.21(14) . . ?
C41 P1 C31 106.05(14) . . ?
C41 P1 C51 109.61(15) . . ?
C51 P1 C31 106.56(14) . . ?
C3 P2 C61 111.23(14) . . ?
C3 P2 C71 114.42(14) . . ?
C3 P2 C81 108.78(14) . . ?
C61 P2 C71 109.91(15) . . ?
C61 P2 C81 105.55(14) . . ?
C71 P2 C81 106.45(14) . . ?
Re1 C1 H1 110.3 . . ?
P1 C1 Re1 132.92(15) . . ?
P1 C1 H1 110.3 . . ?
C2 C1 Re1 58.20(15) . . ?
C2 C1 P1 125.0(2) . . ?
C2 C1 H1 110.3 . . ?
C1 C2 Re1 80.87(17) . . ?
C11 C2 Re1 143.7(2) . . ?
C11 C2 C1 132.0(3) . . ?
Re1 C3 H3 110.5 . . ?
P2 C3 Re1 131.89(16) . . ?
P2 C3 H3 110.5 . . ?
C4 C3 Re1 58.34(15) . . ?
C4 C3 P2 125.2(2) . . ?
C4 C3 H3 110.5 . . ?
C3 C4 Re1 80.59(17) . . ?
C21 C4 Re1 142.6(2) . . ?
C21 C4 C3 131.6(3) . . ?
C12 C11 C2 121.5(3) . . ?
C12 C11 C16 118.1(3) . . ?
C16 C11 C2 120.3(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C22 C21 C4 120.3(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C4 121.5(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P1 122.0(2) . . ?
C36 C31 P1 118.5(2) . . ?
C36 C31 C32 119.4(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 P1 121.4(2) . . ?
C42 C41 C46 119.9(3) . . ?
C46 C41 P1 118.6(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C52 C51 P1 120.7(3) . . ?
C52 C51 C56 120.0(3) . . ?
C56 C51 P1 119.2(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.8(3) . . ?
C55 C56 H56 120.1 . . ?
C62 C61 P2 121.3(3) . . ?
C66 C61 P2 118.6(2) . . ?
C66 C61 C62 120.1(3) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.5(3) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 119.5(3) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C72 C71 P2 121.3(2) . . ?
C72 C71 C76 120.1(3) . . ?
C76 C71 P2 118.7(2) . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(3) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.5(3) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.1(3) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.1 . . ?
C75 C76 C71 119.9(3) . . ?
C75 C76 H76 120.1 . . ?
C82 C81 P2 123.0(2) . . ?
C82 C81 C86 118.7(3) . . ?
C86 C81 P2 118.2(2) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.4(3) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.7(3) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.1(3) . . ?
C86 C85 H85 119.9 . . ?
C81 C86 H86 119.8 . . ?
C85 C86 C81 120.4(3) . . ?
C85 C86 H86 119.8 . . ?
Cl11 C1S H1SA 109.5 . . ?
Cl11 C1S H1SB 109.5 . . ?
Cl12 C1S Cl11 110.9(2) . . ?
Cl12 C1S H1SA 109.5 . . ?
Cl12 C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl13 C2S H2SA 109.4 . . ?
Cl13 C2S H2SB 109.4 . . ?
Cl14 C2S Cl13 111.2(2) . . ?
Cl14 C2S H2SA 109.4 . . ?
Cl14 C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 C1 C2 C11 -162.5(4) . . . . ?
Re1 C2 C11 C12 -174.1(3) . . . . ?
Re1 C2 C11 C16 3.8(5) . . . . ?
Re1 C3 C4 C21 -158.2(4) . . . . ?
Re1 C4 C21 C22 10.3(5) . . . . ?
Re1 C4 C21 C26 -166.2(3) . . . . ?
P1 C1 C2 Re1 -123.0(2) . . . . ?
P1 C1 C2 C11 74.6(4) . . . . ?
P1 C31 C32 C33 -176.3(2) . . . . ?
P1 C31 C36 C35 177.0(2) . . . . ?
P1 C41 C42 C43 179.1(3) . . . . ?
P1 C41 C46 C45 -178.9(3) . . . . ?
P1 C51 C52 C53 -178.2(3) . . . . ?
P1 C51 C56 C55 178.5(3) . . . . ?
P2 C3 C4 Re1 -121.7(2) . . . . ?
P2 C3 C4 C21 80.1(4) . . . . ?
P2 C61 C62 C63 -178.2(3) . . . . ?
P2 C61 C66 C65 178.2(3) . . . . ?
P2 C71 C72 C73 -179.8(3) . . . . ?
P2 C71 C76 C75 -180.0(3) . . . . ?
P2 C81 C82 C83 -175.4(3) . . . . ?
P2 C81 C86 C85 176.5(3) . . . . ?
C1 P1 C31 C32 128.1(3) . . . . ?
C1 P1 C31 C36 -50.0(3) . . . . ?
C1 P1 C41 C42 127.8(3) . . . . ?
C1 P1 C41 C46 -53.3(3) . . . . ?
C1 P1 C51 C52 122.6(3) . . . . ?
C1 P1 C51 C56 -57.4(3) . . . . ?
C1 C2 C11 C12 -24.2(5) . . . . ?
C1 C2 C11 C16 153.7(3) . . . . ?
C2 C11 C12 C13 -178.7(3) . . . . ?
C2 C11 C16 C15 -179.5(3) . . . . ?
C3 P2 C61 C62 126.6(3) . . . . ?
C3 P2 C61 C66 -52.5(3) . . . . ?
C3 P2 C71 C72 124.7(3) . . . . ?
C3 P2 C71 C76 -55.8(3) . . . . ?
C3 P2 C81 C82 126.6(3) . . . . ?
C3 P2 C81 C86 -50.6(3) . . . . ?
C3 C4 C21 C22 153.3(3) . . . . ?
C3 C4 C21 C26 -23.2(5) . . . . ?
C4 C21 C22 C23 -177.7(3) . . . . ?
C4 C21 C26 C25 178.9(3) . . . . ?
C11 C12 C13 C14 -2.6(5) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C14 C15 C16 C11 -0.9(5) . . . . ?
C16 C11 C12 C13 3.3(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C21 C26 C25 2.3(5) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C24 C25 C26 C21 -2.3(5) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?
C31 P1 C1 Re1 -160.65(19) . . . . ?
C31 P1 C1 C2 -83.8(3) . . . . ?
C31 P1 C41 C42 9.5(3) . . . . ?
C31 P1 C41 C46 -171.5(3) . . . . ?
C31 P1 C51 C52 -117.0(3) . . . . ?
C31 P1 C51 C56 63.0(3) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
C32 C31 C36 C35 -1.1(5) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 -0.1(5) . . . . ?
C36 C31 C32 C33 1.8(5) . . . . ?
C41 P1 C1 Re1 82.9(2) . . . . ?
C41 P1 C1 C2 159.7(2) . . . . ?
C41 P1 C31 C32 -112.3(3) . . . . ?
C41 P1 C31 C36 69.6(3) . . . . ?
C41 P1 C51 C52 -2.7(3) . . . . ?
C41 P1 C51 C56 177.4(2) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C42 C41 C46 C45 0.1(5) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C41 -0.3(6) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
C51 P1 C1 Re1 -41.6(2) . . . . ?
C51 P1 C1 C2 35.2(3) . . . . ?
C51 P1 C31 C32 4.4(3) . . . . ?
C51 P1 C31 C36 -173.7(2) . . . . ?
C51 P1 C41 C42 -105.1(3) . . . . ?
C51 P1 C41 C46 73.9(3) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
C52 C51 C56 C55 -1.5(5) . . . . ?
C52 C53 C54 C55 -1.7(6) . . . . ?
C53 C54 C55 C56 2.0(6) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C56 C51 C52 C53 1.8(5) . . . . ?
C61 P2 C3 Re1 82.6(2) . . . . ?
C61 P2 C3 C4 159.3(2) . . . . ?
C61 P2 C71 C72 -1.3(3) . . . . ?
C61 P2 C71 C76 178.3(2) . . . . ?
C61 P2 C81 C82 -114.0(3) . . . . ?
C61 P2 C81 C86 68.9(3) . . . . ?
C61 C62 C63 C64 0.2(5) . . . . ?
C62 C61 C66 C65 -1.0(5) . . . . ?
C62 C63 C64 C65 -1.3(6) . . . . ?
C63 C64 C65 C66 1.2(6) . . . . ?
C64 C65 C66 C61 -0.1(6) . . . . ?
C66 C61 C62 C63 0.9(5) . . . . ?
C71 P2 C3 Re1 -42.7(3) . . . . ?
C71 P2 C3 C4 34.0(3) . . . . ?
C71 P2 C61 C62 -105.6(3) . . . . ?
C71 P2 C61 C66 75.2(3) . . . . ?
C71 P2 C81 C82 2.8(3) . . . . ?
C71 P2 C81 C86 -174.3(3) . . . . ?
C71 C72 C73 C74 0.0(5) . . . . ?
C72 C71 C76 C75 -0.4(5) . . . . ?
C72 C73 C74 C75 -0.8(6) . . . . ?
C73 C74 C75 C76 1.1(6) . . . . ?
C74 C75 C76 C71 -0.4(5) . . . . ?
C76 C71 C72 C73 0.7(5) . . . . ?
C81 P2 C3 Re1 -161.59(19) . . . . ?
C81 P2 C3 C4 -84.9(3) . . . . ?
C81 P2 C61 C62 8.8(3) . . . . ?
C81 P2 C61 C66 -170.3(3) . . . . ?
C81 P2 C71 C72 -115.1(3) . . . . ?
C81 P2 C71 C76 64.4(3) . . . . ?
C81 C82 C83 C84 -0.9(5) . . . . ?
C82 C81 C86 C85 -0.7(5) . . . . ?
C82 C83 C84 C85 -0.9(6) . . . . ?
C83 C84 C85 C86 1.9(6) . . . . ?
C84 C85 C86 C81 -1.1(5) . . . . ?
C86 C81 C82 C83 1.7(5) . . . . ?

_olex2_date_sample_data_collection 2021-05-01
_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 1.201
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_bai80cult
_database_code_depnum_ccdc_archive 'CCDC 2205743'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2022-09-07 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H36 Cl3 P2 Re'
_chemical_formula_sum            'C32 H36 Cl3 P2 Re'
_chemical_formula_weight         775.10
_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'
P P 0.2955 0.4335 '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'
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                   11.0820(2)
_cell_length_b                   18.4374(3)
_cell_length_c                   15.6667(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.276(2)
_cell_angle_gamma                90
_cell_volume                     3056.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5491
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.2600
_cell_measurement_theta_min      4.8000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.541
_diffrn_reflns_theta_min         4.797
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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     35.00  62.00   1.00    5.00    --  110.57-111.00  30.00   27
  2  ω    -67.00  36.00   1.00    2.00    --  -40.57  77.00  30.00  103
  3  ω    -69.00  36.00   1.00    2.00    --  -40.57  77.00 150.00  105
  4  ω    -70.00  33.00   1.00    2.00    --  -40.57  57.00 -60.00  103
  5  ω     84.00 111.00   1.00    5.00    --  110.57-111.00  30.00   27
  6  ω     38.00 107.00   1.00    5.00    --  110.57 -94.00  90.00   69
  7  ω     42.00 141.00   1.00    5.00    --  110.57 -30.00   0.00   99
  8  ω     80.00 167.00   1.00    5.00    --  110.57  30.00   0.00   87
  9  ω    100.00 154.00   1.00    5.00    --  110.57 111.00  60.00   54
 10  ω     96.00 177.00   1.00    5.00    --  110.57  61.00  30.00   81
 11  ω     34.00 113.00   1.00    5.00    --  110.57-111.00-120.00   79
 12  ω     38.00 139.00   1.00    5.00    --  110.57 -77.00 -90.00  101
 13  ω     26.00  88.00   1.00    5.00    --  110.57 -94.00-180.00   62
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_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_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3016
_reflns_number_total             3107
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.079
_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     175
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+2.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.5000 0.41528(2) 0.2500 0.01107(5) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 0.28139(3) 0.2500 0.01737(13) Uani 1 2 d S T P . .
Cl2 Cl 0.45433(5) 0.39374(3) 0.08861(3) 0.01787(10) Uani 1 1 d . . . . .
P1 P 0.27660(5) 0.39984(3) 0.24478(3) 0.01295(10) Uani 1 1 d . . . . .
C1 C 0.48335(19) 0.51558(10) 0.20574(14) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.4538(2) 0.55917(12) 0.12251(15) 0.0222(4) Uani 1 1 d . . . . .
H2A H 0.3746 0.5403 0.0807 0.027 Uiso 1 1 calc R U . . .
H2B H 0.5220 0.5513 0.0945 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4388(3) 0.64072(13) 0.13261(19) 0.0344(6) Uani 1 1 d . . . . .
H3A H 0.4182 0.6639 0.0737 0.052 Uiso 1 1 calc R U . . .
H3B H 0.5179 0.6609 0.1714 0.052 Uiso 1 1 calc R U . . .
H3C H 0.3705 0.6497 0.1592 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2486(2) 0.33054(11) 0.31971(14) 0.0191(4) Uani 1 1 d . . . . .
H10A H 0.2604 0.2824 0.2969 0.029 Uiso 1 1 calc R U . . .
H10B H 0.1620 0.3349 0.3230 0.029 Uiso 1 1 calc R U . . .
H10C H 0.3083 0.3371 0.3794 0.029 Uiso 1 1 calc R U . . .
C11 C 0.22419(19) 0.48457(11) 0.28123(14) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.22849(19) 0.49332(11) 0.37034(14) 0.0172(4) Uani 1 1 d . . . . .
H12 H 0.2519 0.4536 0.4105 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1988(2) 0.55991(12) 0.40095(15) 0.0211(4) Uani 1 1 d . . . . .
H13 H 0.2011 0.5654 0.4617 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1658(2) 0.61807(12) 0.34261(16) 0.0225(4) Uani 1 1 d . . . . .
H14 H 0.1445 0.6634 0.3631 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1640(2) 0.61005(12) 0.25450(17) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.1421 0.6501 0.2148 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1939(2) 0.54388(12) 0.22346(15) 0.0208(4) Uani 1 1 d . . . . .
H16 H 0.1937 0.5390 0.1631 0.025 Uiso 1 1 calc R U . . .
C21 C 0.15985(19) 0.37374(12) 0.14002(14) 0.0174(4) Uani 1 1 d . . . . .
C22 C 0.0445(2) 0.40871(13) 0.10449(16) 0.0233(5) Uani 1 1 d . . . . .
H22 H 0.0255 0.4515 0.1318 0.028 Uiso 1 1 calc R U . . .
C23 C -0.0433(2) 0.38020(16) 0.02806(17) 0.0313(5) Uani 1 1 d . . . . .
H23 H -0.1214 0.4045 0.0028 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0175(2) 0.31697(15) -0.01098(15) 0.0296(5) Uani 1 1 d . . . . .
H24 H -0.0783 0.2975 -0.0620 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0974(2) 0.28228(13) 0.02471(16) 0.0261(5) Uani 1 1 d . . . . .
H25 H 0.1151 0.2388 -0.0018 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1864(2) 0.31074(12) 0.09879(15) 0.0215(4) Uani 1 1 d . . . . .
H26 H 0.2659 0.2874 0.1218 0.026 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 2.4687(6) . ?
Re1 Cl2 2.4590(5) . ?
Re1 Cl2 2.4591(5) 2_655 ?
Re1 P1 2.4692(5) 2_655 ?
Re1 P1 2.4692(5) . ?
Re1 C1 1.9642(19) 2_655 ?
Re1 C1 1.9642(19) . ?
P1 C10 1.823(2) . ?
P1 C11 1.817(2) . ?
P1 C21 1.827(2) . ?
C1 C1 1.325(4) 2_655 ?
C1 C2 1.483(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.392(3) . ?
C11 C16 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C26 1.402(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 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 P1 83.379(12) . . ?
Cl1 Re1 P1 83.380(11) . 2_655 ?
Cl2 Re1 Cl1 80.704(11) 2_655 . ?
Cl2 Re1 Cl1 80.705(12) . . ?
Cl2 Re1 Cl2 161.41(2) . 2_655 ?
Cl2 Re1 P1 85.044(16) . 2_655 ?
Cl2 Re1 P1 85.044(16) 2_655 . ?
Cl2 Re1 P1 92.816(16) . . ?
Cl2 Re1 P1 92.817(16) 2_655 2_655 ?
P1 Re1 P1 166.76(2) . 2_655 ?
C1 Re1 Cl1 160.29(6) . . ?
C1 Re1 Cl1 160.29(6) 2_655 . ?
C1 Re1 Cl2 118.96(6) 2_655 . ?
C1 Re1 Cl2 118.96(6) . 2_655 ?
C1 Re1 Cl2 79.63(6) . . ?
C1 Re1 Cl2 79.63(6) 2_655 2_655 ?
C1 Re1 P1 96.24(6) . . ?
C1 Re1 P1 96.24(6) 2_655 2_655 ?
C1 Re1 P1 96.22(6) . 2_655 ?
C1 Re1 P1 96.22(6) 2_655 . ?
C1 Re1 C1 39.42(12) 2_655 . ?
C10 P1 Re1 114.85(7) . . ?
C10 P1 C21 100.56(10) . . ?
C11 P1 Re1 107.54(7) . . ?
C11 P1 C10 105.59(10) . . ?
C11 P1 C21 107.56(10) . . ?
C21 P1 Re1 119.72(7) . . ?
C1 C1 Re1 70.29(6) 2_655 . ?
C1 C1 C2 147.18(12) 2_655 . ?
C2 C1 Re1 142.52(16) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C1 C2 C3 116.4(2) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 119.74(15) . . ?
C12 C11 C16 119.32(19) . . ?
C16 C11 P1 120.51(16) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.42(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C22 C21 P1 123.96(17) . . ?
C22 C21 C26 119.5(2) . . ?
C26 C21 P1 116.27(17) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 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 P1 C11 C12 -94.75(16) . . . . ?
Re1 P1 C11 C16 77.62(18) . . . . ?
Re1 P1 C21 C22 -131.33(17) . . . . ?
Re1 P1 C21 C26 54.34(18) . . . . ?
Re1 C1 C2 C3 171.8(2) . . . . ?
P1 C11 C12 C13 174.60(16) . . . . ?
P1 C11 C16 C15 -174.73(18) . . . . ?
P1 C21 C22 C23 -174.05(18) . . . . ?
P1 C21 C26 C25 172.86(17) . . . . ?
C1 C1 C2 C3 -10.4(6) 2_655 . . . ?
C10 P1 C11 C12 28.33(19) . . . . ?
C10 P1 C11 C16 -159.30(18) . . . . ?
C10 P1 C21 C22 101.9(2) . . . . ?
C10 P1 C21 C26 -72.43(18) . . . . ?
C11 P1 C21 C22 -8.3(2) . . . . ?
C11 P1 C21 C26 177.34(16) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C11 C16 C15 -2.3(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C16 C11 C12 C13 2.1(3) . . . . ?
C21 P1 C11 C12 135.06(17) . . . . ?
C21 P1 C11 C16 -52.57(19) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C21 1.9(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_bai66cult
_database_code_depnum_ccdc_archive 'CCDC 2205745'
loop_
_audit_author_name
_audit_author_address
'Herman Ho Yung Sung'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2022-09-07 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H38 Cl3 P2 Re'
_chemical_formula_sum            'C42 H38 Cl3 P2 Re'
_chemical_formula_weight         897.21
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re P2 Cl2 C42 H45'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.4928(3)
_cell_length_b                   11.58031(15)
_cell_length_c                   13.76598(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3745.08(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    220.02(10)
_cell_measurement_theta_max      75.5410
_cell_measurement_theta_min      4.2440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8207
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.619
_diffrn_reflns_theta_min         4.256
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  31.00   1.00    3.00    --  -40.57  57.00-120.00  100
  2  ω     70.00  96.00   1.00    3.00    --   40.57-125.00 150.00   26
  3  ω     29.00 103.00   1.00    8.00    --  110.57 -94.00   0.00   74
  4  ω     49.00 140.00   1.00    8.00    --  110.57 -30.00-180.00   91
  5  ω     85.00 178.00   1.00    8.00    --  110.57  45.00-180.00   93
;
_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      0.0565254000
_diffrn_orient_matrix_UB_12      -0.0645280000
_diffrn_orient_matrix_UB_13      -0.0161777000
_diffrn_orient_matrix_UB_21      -0.0308016000
_diffrn_orient_matrix_UB_22      -0.1163199000
_diffrn_orient_matrix_UB_23      0.0144076000
_diffrn_orient_matrix_UB_31      -0.0125308000
_diffrn_orient_matrix_UB_32      -0.0058187000
_diffrn_orient_matrix_UB_33      -0.1096878000
_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         0.215
_reflns_Friedel_fraction_full    0.245
_reflns_Friedel_fraction_max     0.225
_reflns_number_gt                4353
_reflns_number_total             4739
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.140
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.025(16)
_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     435
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.001
_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)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
3.a Ternary CH refined with riding coordinates:
 C10(H10), C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  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)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.31977(2) 0.54697(2) 0.60277(5) 0.02020(11) Uani 1 1 d . . . . .
Cl1 Cl 0.25775(12) 0.45220(19) 0.7183(2) 0.0312(6) Uani 1 1 d . . . . .
Cl2 Cl 0.26070(12) 0.45053(19) 0.4770(2) 0.0351(6) Uani 1 1 d . . . . .
Cl3 Cl 0.37267(8) 0.62478(19) 0.46593(16) 0.0349(4) Uani 1 1 d . . . . .
P1 P 0.22524(8) 0.78031(16) 0.54938(16) 0.0252(4) Uani 1 1 d . . . . .
P2 P 0.39677(8) 0.27309(18) 0.62908(16) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.2526(4) 0.7681(8) 0.4290(7) 0.0357(18) Uani 1 1 d . . . . .
H1A H 0.2297 0.8131 0.3855 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.2519 0.6886 0.4092 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.2911 0.7959 0.4275 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.3498(4) 0.2300(9) 0.7234(8) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.3595 0.2698 0.7822 0.058 Uiso 1 1 calc GR . . . .
H2B H 0.3530 0.1482 0.7334 0.058 Uiso 1 1 calc GR . . . .
H2C H 0.3114 0.2486 0.7054 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.2597(3) 0.6937(6) 0.6352(6) 0.0227(14) Uani 1 1 d . . . . .
H10 H 0.2355 0.6777 0.6917 0.027 Uiso 1 1 calc R . . . .
C11 C 0.3199(3) 0.6948(8) 0.6601(6) 0.0260(16) Uani 1 1 d . . . . .
C12 C 0.3558(3) 0.7822(7) 0.7065(6) 0.0276(16) Uani 1 1 d . . . . .
C13 C 0.3324(4) 0.8555(8) 0.7766(7) 0.0343(18) Uani 1 1 d . . . . .
H13 H 0.2934 0.8554 0.7876 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3675(5) 0.9288(9) 0.8302(8) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.3519 0.9756 0.8783 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4249(5) 0.9319(9) 0.8120(9) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.4482 0.9819 0.8468 0.055 Uiso 1 1 calc R . . . .
C16 C 0.4482(4) 0.8597(8) 0.7412(8) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.4872 0.8617 0.7292 0.049 Uiso 1 1 calc R . . . .
C17 C 0.4145(4) 0.7861(8) 0.6892(7) 0.0358(19) Uani 1 1 d . . . . .
H17 H 0.4306 0.7385 0.6422 0.043 Uiso 1 1 calc R . . . .
C20 C 0.3923(3) 0.4213(6) 0.5999(10) 0.0300(13) Uani 1 1 d . . . . .
H20 H 0.4213 0.4436 0.5522 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3852(3) 0.5082(6) 0.6734(6) 0.0254(15) Uani 1 1 d . U . . .
C22 C 0.4157(4) 0.5291(7) 0.7663(7) 0.0309(18) Uani 1 1 d . . . . .
C23 C 0.3869(4) 0.5685(8) 0.8472(8) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.3481 0.5836 0.8432 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4151(6) 0.5854(10) 0.9332(9) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.3953 0.6103 0.9878 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4735(6) 0.5655(11) 0.9391(11) 0.064(4) Uani 1 1 d . . . . .
H25 H 0.4924 0.5762 0.9977 0.076 Uiso 1 1 calc R . . . .
C26 C 0.5034(5) 0.5296(9) 0.8576(11) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.5425 0.5186 0.8611 0.068 Uiso 1 1 calc R . . . .
C27 C 0.4746(4) 0.5100(8) 0.7700(10) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.4942 0.4848 0.7153 0.054 Uiso 1 1 calc R . . . .
C31 C 0.1516(3) 0.7333(7) 0.5473(7) 0.0303(16) Uani 1 1 d . . . . .
C32 C 0.1385(4) 0.6185(8) 0.5588(8) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.1673 0.5649 0.5695 0.048 Uiso 1 1 calc R . . . .
C33 C 0.0821(4) 0.5824(9) 0.5545(11) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.0734 0.5048 0.5638 0.062 Uiso 1 1 calc R . . . .
C34 C 0.0387(4) 0.6602(10) 0.5365(8) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.0011 0.6358 0.5330 0.056 Uiso 1 1 calc R . . . .
C35 C 0.0527(4) 0.7745(11) 0.5240(10) 0.053(3) Uani 1 1 d . . . . .
H35 H 0.0241 0.8280 0.5114 0.064 Uiso 1 1 calc R . . . .
C36 C 0.1092(4) 0.8115(9) 0.5300(9) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.1179 0.8893 0.5223 0.055 Uiso 1 1 calc R . . . .
C41 C 0.2224(3) 0.9316(7) 0.5791(7) 0.029(2) Uani 1 1 d . . . . .
C42 C 0.2039(5) 0.9632(9) 0.6739(9) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.1955 0.9073 0.7202 0.053 Uiso 1 1 calc R . . . .
C43 C 0.1987(5) 1.0796(11) 0.6952(11) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.1859 1.1014 0.7564 0.071 Uiso 1 1 calc R . . . .
C44 C 0.2117(5) 1.1630(10) 0.6294(11) 0.058(4) Uani 1 1 d . . . . .
H44 H 0.2086 1.2404 0.6464 0.070 Uiso 1 1 calc R . . . .
C45 C 0.2298(5) 1.1326(10) 0.5371(12) 0.059(4) Uani 1 1 d . . . . .
H45 H 0.2377 1.1894 0.4913 0.070 Uiso 1 1 calc R . . . .
C46 C 0.2359(4) 1.0179(8) 0.5138(9) 0.040(2) Uani 1 1 d . . . . .
H46 H 0.2494 0.9979 0.4526 0.048 Uiso 1 1 calc R . . . .
C51 C 0.4678(3) 0.2358(6) 0.6692(7) 0.0305(17) Uani 1 1 d . . . . .
C52 C 0.4803(4) 0.2349(9) 0.7693(8) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.4512 0.2415 0.8147 0.050 Uiso 1 1 calc R . . . .
C53 C 0.5360(5) 0.2242(10) 0.7994(10) 0.053(3) Uani 1 1 d . . . . .
H53 H 0.5443 0.2253 0.8654 0.064 Uiso 1 1 calc R . . . .
C54 C 0.5796(4) 0.2119(9) 0.7336(10) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.6170 0.2059 0.7550 0.058 Uiso 1 1 calc R . . . .
C55 C 0.5675(4) 0.2084(9) 0.6351(10) 0.051(3) Uani 1 1 d . . . . .
H55 H 0.5967 0.1979 0.5905 0.061 Uiso 1 1 calc R . . . .
C56 C 0.5113(3) 0.2208(7) 0.6026(11) 0.0407(18) Uani 1 1 d . . . . .
H56 H 0.5032 0.2190 0.5365 0.049 Uiso 1 1 calc R . . . .
C61 C 0.3854(3) 0.1872(8) 0.5223(8) 0.039(2) Uani 1 1 d . . . . .
C62 C 0.3904(4) 0.0679(8) 0.5289(9) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.3978 0.0335 0.5886 0.051 Uiso 1 1 calc R . . . .
C63 C 0.3843(5) 0.0004(11) 0.4465(13) 0.066(4) Uani 1 1 d . . . . .
H63 H 0.3886 -0.0793 0.4505 0.080 Uiso 1 1 calc R . . . .
C64 C 0.3718(6) 0.0517(12) 0.3579(13) 0.073(5) Uani 1 1 d . . . . .
H64 H 0.3680 0.0063 0.3026 0.088 Uiso 1 1 calc R . . . .
C65 C 0.3651(6) 0.1714(13) 0.3517(10) 0.066(4) Uani 1 1 d . . . . .
H65 H 0.3565 0.2058 0.2924 0.080 Uiso 1 1 calc R . . . .
C66 C 0.3713(5) 0.2387(9) 0.4347(9) 0.050(3) Uani 1 1 d . . . . .
H66 H 0.3659 0.3182 0.4314 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.420(3) . ?
Re1 Cl2 2.484(3) . ?
Re1 Cl3 2.430(2) . ?
Re1 C10 2.254(7) . ?
Re1 C11 1.885(9) . ?
Re1 C20 2.242(6) . ?
Re1 C21 1.873(7) . ?
P1 C1 1.784(9) . ?
P1 C10 1.748(8) . ?
P1 C31 1.813(8) . ?
P1 C41 1.801(8) . ?
P2 C2 1.776(11) . ?
P2 C20 1.765(8) . ?
P2 C51 1.809(8) . ?
P2 C61 1.795(10) . ?
C10 C11 1.455(10) . ?
C11 C12 1.465(12) . ?
C12 C13 1.398(13) . ?
C12 C17 1.401(12) . ?
C13 C14 1.393(14) . ?
C14 C15 1.372(16) . ?
C15 C16 1.397(16) . ?
C16 C17 1.365(13) . ?
C20 C21 1.437(14) . ?
C21 C22 1.487(12) . ?
C22 C23 1.380(15) . ?
C22 C27 1.401(12) . ?
C23 C24 1.372(15) . ?
C24 C25 1.392(18) . ?
C25 C26 1.39(2) . ?
C26 C27 1.401(16) . ?
C31 C32 1.374(13) . ?
C31 C36 1.368(13) . ?
C32 C33 1.392(13) . ?
C33 C34 1.381(16) . ?
C34 C35 1.374(17) . ?
C35 C36 1.396(13) . ?
C41 C42 1.424(15) . ?
C41 C46 1.381(14) . ?
C42 C43 1.385(16) . ?
C43 C44 1.36(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.375(15) . ?
C51 C52 1.408(14) . ?
C51 C56 1.384(15) . ?
C52 C53 1.378(14) . ?
C53 C54 1.374(18) . ?
C54 C55 1.386(19) . ?
C55 C56 1.402(13) . ?
C61 C62 1.389(14) . ?
C61 C66 1.386(16) . ?
C62 C63 1.386(17) . ?
C63 C64 1.39(2) . ?
C64 C65 1.40(2) . ?
C65 C66 1.391(16) . ?

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 85.29(7) . . ?
Cl1 Re1 Cl3 170.24(9) . . ?
Cl3 Re1 Cl2 84.96(9) . . ?
C10 Re1 Cl1 80.5(2) . . ?
C10 Re1 Cl2 97.3(2) . . ?
C10 Re1 Cl3 101.2(2) . . ?
C11 Re1 Cl1 97.9(3) . . ?
C11 Re1 Cl2 134.5(2) . . ?
C11 Re1 Cl3 89.3(3) . . ?
C11 Re1 C10 39.9(3) . . ?
C11 Re1 C20 126.6(3) . . ?
C20 Re1 Cl1 100.1(3) . . ?
C20 Re1 Cl2 96.9(3) . . ?
C20 Re1 Cl3 80.7(3) . . ?
C20 Re1 C10 165.8(3) . . ?
C21 Re1 Cl1 92.5(3) . . ?
C21 Re1 Cl2 135.4(3) . . ?
C21 Re1 Cl3 94.1(3) . . ?
C21 Re1 C10 126.3(3) . . ?
C21 Re1 C11 90.0(3) . . ?
C21 Re1 C20 39.6(4) . . ?
C1 P1 C31 107.8(4) . . ?
C1 P1 C41 107.6(4) . . ?
C10 P1 C1 114.5(4) . . ?
C10 P1 C31 106.2(4) . . ?
C10 P1 C41 115.0(4) . . ?
C41 P1 C31 105.1(4) . . ?
C2 P2 C51 106.4(5) . . ?
C2 P2 C61 110.5(5) . . ?
C20 P2 C2 113.8(5) . . ?
C20 P2 C51 110.9(3) . . ?
C20 P2 C61 110.1(5) . . ?
C61 P2 C51 104.8(4) . . ?
P1 C10 Re1 126.1(4) . . ?
C11 C10 Re1 56.2(4) . . ?
C11 C10 P1 127.1(6) . . ?
C10 C11 Re1 83.8(5) . . ?
C10 C11 C12 132.0(7) . . ?
C12 C11 Re1 144.2(6) . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 C17 119.0(8) . . ?
C17 C12 C11 121.1(8) . . ?
C14 C13 C12 120.2(9) . . ?
C15 C14 C13 120.0(10) . . ?
C14 C15 C16 119.8(9) . . ?
C17 C16 C15 120.7(9) . . ?
C16 C17 C12 120.2(9) . . ?
P2 C20 Re1 132.2(4) . . ?
C21 C20 Re1 56.2(3) . . ?
C21 C20 P2 121.9(9) . . ?
C20 C21 Re1 84.2(5) . . ?
C20 C21 C22 131.6(7) . . ?
C22 C21 Re1 143.4(7) . . ?
C23 C22 C21 120.7(8) . . ?
C23 C22 C27 120.5(9) . . ?
C27 C22 C21 118.8(9) . . ?
C24 C23 C22 120.4(10) . . ?
C23 C24 C25 120.1(13) . . ?
C26 C25 C24 120.1(11) . . ?
C25 C26 C27 120.0(10) . . ?
C26 C27 C22 118.8(11) . . ?
C32 C31 P1 120.2(7) . . ?
C36 C31 P1 119.9(7) . . ?
C36 C31 C32 119.8(8) . . ?
C31 C32 C33 119.9(9) . . ?
C34 C33 C32 120.9(10) . . ?
C35 C34 C33 118.3(9) . . ?
C34 C35 C36 121.0(10) . . ?
C31 C36 C35 120.0(10) . . ?
C42 C41 P1 118.0(7) . . ?
C46 C41 P1 123.2(7) . . ?
C46 C41 C42 118.8(9) . . ?
C43 C42 C41 118.1(12) . . ?
C44 C43 C42 122.1(14) . . ?
C43 C44 C45 120.0(11) . . ?
C46 C45 C44 119.4(13) . . ?
C45 C46 C41 121.5(12) . . ?
C52 C51 P2 119.6(7) . . ?
C56 C51 P2 120.5(8) . . ?
C56 C51 C52 119.5(9) . . ?
C53 C52 C51 119.6(11) . . ?
C54 C53 C52 121.2(11) . . ?
C53 C54 C55 119.6(10) . . ?
C54 C55 C56 120.2(12) . . ?
C51 C56 C55 119.8(13) . . ?
C62 C61 P2 119.0(9) . . ?
C66 C61 P2 120.7(7) . . ?
C66 C61 C62 120.4(10) . . ?
C63 C62 C61 119.9(12) . . ?
C62 C63 C64 120.0(11) . . ?
C63 C64 C65 120.2(12) . . ?
C66 C65 C64 119.5(13) . . ?
C61 C66 C65 119.9(10) . . ?

_olex2_date_sample_data_collection 2017-03-07
_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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.866
