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#$Date: 2024-09-06 03:54:55 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716704
loop_
_publ_author_name
'Wang, Qianhang'
'Wang, Yarong'
'Zhao, Yue'
'Li, Yang'
'Jiang, Wenfeng'
'Bai, Wei'
_publ_section_title
;
 Aza-metallacycles with a heptavalent Re (d⁰) center.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12872
_journal_page_last               12875
_journal_paper_doi               10.1039/d4dt02082k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H24 Cl3 N O P Re, 1.5[CH2Cl2]'
_chemical_formula_sum            'C28.5 H27 Cl6 N O P Re'
_chemical_formula_weight         829.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4425(6)
_cell_length_b                   22.9633(12)
_cell_length_c                   14.0700(8)
_cell_measurement_reflns_used    4282
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.30
_cell_volume                     3170.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.257
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.3696.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0448
_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)+(0.0331P)²+9.1683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4511
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02082k3.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7716703--7716704.cif.'
_cod_original_formula_sum        'C28.50 H27 Cl6 N O P Re'
_cod_database_code               7716704
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.667
_shelx_estimated_absorpt_t_min   0.557
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C25 \\sim C23 \\sim C22 \\sim C26 \\sim C24 \\sim C27: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
C7 \\sim C8 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.001 within 2A
C26 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C27: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
C25 \\sim C24 \\sim C23 \\sim C22 \\sim C27 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
2. Rigid body (RIGU) restrains
 C25, C26, C27, C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C5(H5), C8(H8), C15(H15), C17(H17), C23(H23), C20(H20),
 C11(H11), C13(H13), C21(H21), C14(H14), C27(H27), C18(H18), C26(H26), C24(H24),
  C25(H25), C19(H19), C12(H12)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 245 electrons were 
found in a volume of 720Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[CH2Cl2] per Asymmetric Unit 
which account for 252 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.35777(3) 0.42232(2) 0.82128(2) 0.03585(10) Uani 1 1 d . . . . .
Cl1 Cl 0.59114(19) 0.44689(9) 0.87233(14) 0.0450(4) Uani 1 1 d . . . . .
P1 P 0.3507(2) 0.39060(8) 0.55096(14) 0.0389(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3930(2) 0.40385(8) 0.99666(14) 0.0493(5) Uani 1 1 d . . . . .
Cl3 Cl 0.1212(2) 0.42067(10) 0.79548(18) 0.0614(6) Uani 1 1 d . . . . .
O1 O 0.3699(5) 0.3593(2) 0.7658(4) 0.0427(12) Uani 1 1 d . . . . .
N1 N 0.3377(7) 0.5138(3) 0.8769(4) 0.0428(15) Uani 1 1 d . . . . .
H1A H 0.288279 0.512355 0.918988 0.051 Uiso 1 1 calc R U . . .
H1B H 0.422044 0.527694 0.912812 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3042(7) 0.4723(3) 0.6893(5) 0.0340(16) Uani 1 1 d . . . . .
C3 C 0.2565(7) 0.5318(3) 0.6978(5) 0.0365(15) Uani 1 1 d . U . . .
C4 C 0.2723(7) 0.5531(3) 0.7942(5) 0.0379(15) Uani 1 1 d . U . . .
C1 C 0.2969(8) 0.4549(3) 0.5953(5) 0.0391(17) Uani 1 1 d . . . . .
H1 H 0.255124 0.482472 0.543641 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2436(8) 0.3280(3) 0.5429(5) 0.0462(18) Uani 1 1 d . U . . .
C7 C 0.1521(9) 0.6247(3) 0.6360(6) 0.054(2) Uani 1 1 d . U . . .
H7 H 0.111056 0.649897 0.580306 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2282(8) 0.6075(3) 0.8114(5) 0.0451(18) Uani 1 1 d . U . . .
H5 H 0.241680 0.619799 0.878566 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5265(8) 0.3741(3) 0.6181(6) 0.0416(18) Uani 1 1 d . . . . .
C8 C 0.1964(8) 0.5701(3) 0.6172(6) 0.0465(18) Uani 1 1 d . U . . .
H8 H 0.186035 0.558858 0.549943 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3299(8) 0.4056(3) 0.4213(5) 0.0420(18) Uani 1 1 d . . . . .
C15 C 0.2009(9) 0.4224(4) 0.3572(6) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.129176 0.427805 0.383381 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5690(9) 0.3196(4) 0.6596(7) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.503604 0.289671 0.652670 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1409(8) 0.3281(4) 0.5860(6) 0.054(2) Uani 1 1 d . U . . .
H23 H 0.129084 0.360738 0.623550 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7580(9) 0.4060(4) 0.6788(7) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.823456 0.435714 0.684158 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4327(10) 0.3990(4) 0.3817(6) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.521548 0.388362 0.424688 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2802(11) 0.4253(4) 0.2171(6) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.264114 0.433321 0.147679 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6209(8) 0.4174(4) 0.6307(7) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.592186 0.455473 0.606252 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1648(9) 0.6440(4) 0.7317(6) 0.054(2) Uani 1 1 d . U . . .
C14 C 0.1776(10) 0.4311(4) 0.2552(6) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.088845 0.441227 0.211477 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2598(10) 0.2801(3) 0.4867(6) 0.061(2) Uani 1 1 d . U . . .
H27 H 0.328326 0.279516 0.456404 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7045(9) 0.3083(4) 0.7104(8) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.733001 0.271168 0.739619 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1692(11) 0.2318(4) 0.4768(7) 0.071(3) Uani 1 1 d . U . . .
H26 H 0.177131 0.198754 0.438565 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0577(10) 0.2804(4) 0.5733(8) 0.072(3) Uani 1 1 d . U . . .
H24 H -0.012679 0.280541 0.601773 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0737(11) 0.2324(4) 0.5203(8) 0.075(3) Uani 1 1 d . U . . .
H25 H 0.016642 0.199392 0.514451 0.090 Uiso 1 1 calc R U . . .
C19 C 0.7992(9) 0.3524(4) 0.7184(7) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.893417 0.344978 0.751895 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1102(11) 0.7022(4) 0.7485(7) 0.078(3) Uani 1 1 d . . . . .
H9A H 0.186151 0.729277 0.777710 0.117 Uiso 1 1 calc R U . . .
H9B H 0.059253 0.697741 0.795055 0.117 Uiso 1 1 calc R U . . .
H9C H 0.049645 0.717640 0.683817 0.117 Uiso 1 1 calc R U . . .
C12 C 0.4073(10) 0.4079(5) 0.2790(7) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.477813 0.401976 0.251637 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 87.13(7) . . ?
Cl1 Re1 Cl3 164.41(8) . . ?
Cl3 Re1 Cl2 86.58(8) . . ?
O1 Re1 Cl1 96.56(18) . . ?
O1 Re1 Cl2 108.52(17) . . ?
O1 Re1 Cl3 98.97(18) . . ?
O1 Re1 N1 172.4(2) . . ?
O1 Re1 C2 95.7(2) . . ?
N1 Re1 Cl1 83.19(18) . . ?
N1 Re1 Cl2 79.04(15) . . ?
N1 Re1 Cl3 81.61(18) . . ?
C2 Re1 Cl1 94.26(19) . . ?
C2 Re1 Cl2 155.40(19) . . ?
C2 Re1 Cl3 85.7(2) . . ?
C2 Re1 N1 76.7(2) . . ?
C1 P1 C22 115.1(4) . . ?
C1 P1 C16 112.5(3) . . ?
C1 P1 C10 104.8(3) . . ?
C16 P1 C22 111.5(4) . . ?
C16 P1 C10 108.8(4) . . ?
C10 P1 C22 103.4(3) . . ?
Re1 N1 H1A 109.2 . . ?
Re1 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C4 N1 Re1 111.9(4) . . ?
C4 N1 H1A 109.2 . . ?
C4 N1 H1B 109.2 . . ?
C3 C2 Re1 115.6(5) . . ?
C1 C2 Re1 127.8(5) . . ?
C1 C2 C3 116.3(6) . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 C8 115.9(7) . . ?
C8 C3 C2 125.9(6) . . ?
C3 C4 N1 115.4(6) . . ?
C5 C4 N1 121.2(6) . . ?
C5 C4 C3 123.4(6) . . ?
P1 C1 H1 114.0 . . ?
C2 C1 P1 132.1(6) . . ?
C2 C1 H1 114.0 . . ?
C23 C22 P1 121.5(6) . . ?
C27 C22 P1 118.1(7) . . ?
C27 C22 C23 120.3(8) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.1(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.8 . . ?
C17 C16 P1 122.3(6) . . ?
C21 C16 P1 118.5(6) . . ?
C21 C16 C17 119.2(8) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 C3 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C15 C10 P1 117.7(6) . . ?
C11 C10 P1 123.3(6) . . ?
C11 C10 C15 118.9(7) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.9(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(8) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(9) . . ?
C12 C11 H11 119.8 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.9(8) . . ?
C12 C13 H13 120.1 . . ?
C16 C21 C20 120.4(8) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C7 C6 C9 121.6(7) . . ?
C5 C6 C7 117.4(7) . . ?
C5 C6 C9 121.0(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(9) . . ?
C13 C14 H14 119.6 . . ?
C22 C27 H27 121.3 . . ?
C22 C27 C26 117.4(10) . . ?
C26 C27 H27 121.3 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(9) . . ?
C19 C18 H18 120.6 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.3(10) . . ?
C25 C26 H26 119.4 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(11) . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.4(9) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C20 C19 C18 120.6(9) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(9) . . ?
C13 C12 H12 120.0 . . ?
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 2.3614(19) . ?
Re1 Cl2 2.4049(18) . ?
Re1 Cl3 2.371(2) . ?
Re1 O1 1.669(5) . ?
Re1 N1 2.276(6) . ?
Re1 C2 2.090(7) . ?
P1 C1 1.767(7) . ?
P1 C22 1.801(8) . ?
P1 C16 1.795(8) . ?
P1 C10 1.796(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C4 1.446(8) . ?
C2 C3 1.473(10) . ?
C2 C1 1.359(9) . ?
C3 C4 1.398(10) . ?
C3 C8 1.403(9) . ?
C4 C5 1.382(10) . ?
C1 H1 0.9500 . ?
C22 C23 1.401(12) . ?
C22 C27 1.398(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(10) . ?
C7 C6 1.379(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(10) . ?
C16 C17 1.389(11) . ?
C16 C21 1.368(11) . ?
C8 H8 0.9500 . ?
C10 C15 1.394(11) . ?
C10 C11 1.377(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(11) . ?
C20 C19 1.359(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(13) . ?
C13 C12 1.374(14) . ?
C21 H21 0.9500 . ?
C6 C9 1.505(11) . ?
C14 H14 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.433(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(13) . ?
C26 H26 0.9500 . ?
C26 C25 1.336(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(15) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12 0.9500 . ?
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 N1 C4 C3 -11.1(8) . . . . ?
Re1 N1 C4 C5 168.3(6) . . . . ?
Re1 C2 C3 C4 10.5(9) . . . . ?
Re1 C2 C3 C8 -169.9(6) . . . . ?
Re1 C2 C1 P1 -10.6(11) . . . . ?
P1 C22 C23 C24 176.7(6) . . . . ?
P1 C22 C27 C26 -176.9(6) . . . . ?
P1 C16 C17 C18 179.9(7) . . . . ?
P1 C16 C21 C20 -177.7(7) . . . . ?
P1 C10 C15 C14 -176.2(7) . . . . ?
P1 C10 C11 C12 176.0(7) . . . . ?
N1 C4 C5 C6 -179.3(8) . . . . ?
C2 C3 C4 N1 1.3(10) . . . . ?
C2 C3 C4 C5 -178.1(7) . . . . ?
C2 C3 C8 C7 177.9(8) . . . . ?
C3 C2 C1 P1 175.6(6) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C4 C3 C8 C7 -2.4(12) . . . . ?
C4 C5 C6 C7 -2.2(13) . . . . ?
C4 C5 C6 C9 177.1(9) . . . . ?
C1 P1 C22 C23 -11.2(7) . . . . ?
C1 P1 C22 C27 165.0(6) . . . . ?
C1 P1 C16 C17 129.4(7) . . . . ?
C1 P1 C16 C21 -49.0(8) . . . . ?
C1 P1 C10 C15 -56.3(7) . . . . ?
C1 P1 C10 C11 126.4(7) . . . . ?
C1 C2 C3 C4 -175.0(7) . . . . ?
C1 C2 C3 C8 4.7(11) . . . . ?
C22 P1 C1 C2 76.1(8) . . . . ?
C22 P1 C16 C17 -1.6(8) . . . . ?
C22 P1 C16 C21 -179.9(6) . . . . ?
C22 P1 C10 C15 64.6(7) . . . . ?
C22 P1 C10 C11 -112.7(7) . . . . ?
C22 C23 C24 C25 0.7(12) . . . . ?
C22 C27 C26 C25 -0.6(13) . . . . ?
C16 P1 C1 C2 -53.0(9) . . . . ?
C16 P1 C22 C23 118.4(6) . . . . ?
C16 P1 C22 C27 -65.4(7) . . . . ?
C16 P1 C10 C15 -176.8(6) . . . . ?
C16 P1 C10 C11 6.0(8) . . . . ?
C16 C17 C18 C19 -1.0(14) . . . . ?
C8 C3 C4 N1 -178.4(7) . . . . ?
C8 C3 C4 C5 2.2(11) . . . . ?
C8 C7 C6 C5 1.9(14) . . . . ?
C8 C7 C6 C9 -177.3(9) . . . . ?
C10 P1 C1 C2 -171.0(8) . . . . ?
C10 P1 C22 C23 -124.8(6) . . . . ?
C10 P1 C22 C27 51.3(7) . . . . ?
C10 P1 C16 C17 -115.0(7) . . . . ?
C10 P1 C16 C21 66.7(7) . . . . ?
C10 C15 C14 C13 -2.1(13) . . . . ?
C10 C11 C12 C13 2.3(14) . . . . ?
C15 C10 C11 C12 -1.2(13) . . . . ?
C17 C16 C21 C20 3.9(12) . . . . ?
C17 C18 C19 C20 1.6(15) . . . . ?
C23 C22 C27 C26 -0.7(11) . . . . ?
C23 C24 C25 C26 -2.1(14) . . . . ?
C11 C10 C15 C14 1.2(12) . . . . ?
C21 C16 C17 C18 -1.7(13) . . . . ?
C21 C20 C19 C18 0.5(14) . . . . ?
C6 C7 C8 C3 0.4(14) . . . . ?
C14 C13 C12 C11 -3.2(15) . . . . ?
C27 C22 C23 C24 0.6(11) . . . . ?
C27 C26 C25 C24 2.0(14) . . . . ?
C19 C20 C21 C16 -3.3(13) . . . . ?
C12 C13 C14 C15 3.2(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.122 0.401 -0.122 720 245 '6 CH2Cl2'
