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#$Date: 2021-10-13 01:55:19 +0300 (Wed, 13 Oct 2021) $
#$Revision: 269903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708546.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_7708546
loop_
_publ_author_name
'Poirot, Alexandre'
'Vanucci-Bacqué, Corinne'
'Delavaux-Nicot, Béatrice'
'Leygue, Nadine'
'Saffon-Merceron, Nathalie'
'Alary, Fabienne'
'Bedos-Belval, Florence'
'Benoist, Eric'
'Fery-Forgues, Suzanne'
_publ_section_title
;
 Phenyl-pyta-tricarbonylrhenium(I) complexes: combining a simplified
 structure and steric hindrance to modulate the photoluminescence
 properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02161c
_journal_year                    2021
_chemical_formula_sum            'C27 H25 Cl4 N4 O3 Re'
_chemical_formula_weight         781.51
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.3536(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9598(9)
_cell_length_b                   10.7879(5)
_cell_length_c                   17.1754(8)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.87
_cell_volume                     2906.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            145772
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         3.049
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²+3.8183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6607
_reflns_number_total             7201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02161c2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708546
_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_min   0.461
_shelx_estimated_absorpt_t_max   0.657
_exptl_absorpt_special_details
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
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 1.07353(2) 0.22508(2) 0.70414(2) 0.02697(5) Uani 1 1 d . . . . .
Cl1 Cl 1.17040(4) 0.38595(7) 0.68889(4) 0.03436(15) Uani 1 1 d . . . . .
O1 O 1.21044(17) 0.1287(3) 0.86751(15) 0.0539(7) Uani 1 1 d . . . . .
O2 O 0.9567(2) 0.0211(3) 0.72314(18) 0.0649(8) Uani 1 1 d . . . . .
O3 O 1.0072(2) 0.3941(3) 0.80895(19) 0.0680(9) Uani 1 1 d . . . . .
N1 N 1.11073(15) 0.1202(2) 0.61336(14) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.99305(15) 0.2909(2) 0.58162(15) 0.0288(5) Uani 1 1 d . . . . .
N3 N 0.93297(16) 0.3832(3) 0.55461(16) 0.0365(6) Uani 1 1 d . . . . .
N4 N 0.96179(15) 0.3138(2) 0.44698(14) 0.0282(5) Uani 1 1 d . . . . .
C1 C 1.1582(2) 0.1640(3) 0.80583(19) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.9994(2) 0.0974(3) 0.71423(19) 0.0411(7) Uani 1 1 d . . . . .
C3 C 1.0330(2) 0.3311(3) 0.77023(19) 0.0404(7) Uani 1 1 d . . . . .
C4 C 1.16862(19) 0.0284(3) 0.63420(19) 0.0337(6) Uani 1 1 d . . . . .
H4 H 1.197860 0.008871 0.692040 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1873(2) -0.0388(3) 0.5749(2) 0.0365(6) Uani 1 1 d . . . . .
H5 H 1.228862 -0.102795 0.591920 0.044 Uiso 1 1 calc R U . . .
C6 C 1.1451(2) -0.0119(3) 0.4907(2) 0.0350(6) Uani 1 1 d . . . . .
H6 H 1.156007 -0.058616 0.448995 0.042 Uiso 1 1 calc R U . . .
C7 C 1.08615(19) 0.0847(3) 0.46758(18) 0.0313(6) Uani 1 1 d . . . . .
H7 H 1.057025 0.106029 0.410034 0.038 Uiso 1 1 calc R U . . .
C8 C 1.07091(17) 0.1490(2) 0.53029(17) 0.0261(5) Uani 1 1 d . . . . .
C9 C 1.00996(17) 0.2496(3) 0.51693(16) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.9153(2) 0.3944(3) 0.47371(18) 0.0361(6) Uani 1 1 d . . . . .
H10 H 0.875014 0.451470 0.438052 0.043 Uiso 1 1 calc R U . . .
C11 C 0.95487(19) 0.3004(3) 0.36093(17) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.8783(2) 0.2567(3) 0.30248(18) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.832892 0.235184 0.319416 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8690(2) 0.2449(3) 0.21934(19) 0.0346(6) Uani 1 1 d . . . . .
H13 H 0.816862 0.213865 0.179404 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9344(2) 0.2777(3) 0.19263(18) 0.0294(6) Uani 1 1 d . . . . .
C15 C 1.01079(19) 0.3208(3) 0.25300(18) 0.0332(6) Uani 1 1 d . . . . .
H15 H 1.056682 0.341499 0.236556 0.040 Uiso 1 1 calc R U . . .
C16 C 1.02086(18) 0.3341(3) 0.33694(18) 0.0336(6) Uani 1 1 d . . . . .
H16 H 1.072510 0.365910 0.377171 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9182(2) 0.2665(3) 0.09875(18) 0.0303(6) Uani 1 1 d . . . . .
C18 C 0.8378(2) 0.3407(3) 0.04816(18) 0.0363(6) Uani 1 1 d . . . . .
H18A H 0.846822 0.429113 0.064586 0.044 Uiso 1 1 calc R U . . .
H18B H 0.789228 0.309893 0.061188 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8168(2) 0.3284(4) -0.04683(19) 0.0439(8) Uani 1 1 d . . . . .
H19 H 0.764139 0.377030 -0.078585 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8018(3) 0.1920(4) -0.0722(2) 0.0502(9) Uani 1 1 d . . . . .
H20A H 0.787196 0.183495 -0.133539 0.060 Uiso 1 1 calc R U . . .
H20B H 0.753677 0.159347 -0.059147 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8835(3) 0.1183(4) -0.0234(2) 0.0488(9) Uani 1 1 d . . . . .
H21 H 0.874511 0.029118 -0.040252 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9574(3) 0.1701(4) -0.0438(2) 0.0562(10) Uani 1 1 d . . . . .
H22A H 1.009788 0.121881 -0.013488 0.067 Uiso 1 1 calc R U . . .
H22B H 0.944042 0.162819 -0.104935 0.067 Uiso 1 1 calc R U . . .
C23 C 0.9718(2) 0.3061(4) -0.0173(2) 0.0468(8) Uani 1 1 d . . . . .
H23 H 1.020541 0.339451 -0.030162 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9923(2) 0.3171(3) 0.07733(19) 0.0386(7) Uani 1 1 d . . . . .
H24A H 1.002529 0.405154 0.094537 0.046 Uiso 1 1 calc R U . . .
H24B H 1.044905 0.269969 0.108890 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9041(2) 0.1297(3) 0.0715(2) 0.0415(7) Uani 1 1 d . . . . .
H25A H 0.956144 0.081396 0.103149 0.050 Uiso 1 1 calc R U . . .
H25B H 0.856519 0.095291 0.084708 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8912(3) 0.3794(4) -0.0665(2) 0.0490(9) Uani 1 1 d . . . . .
H26A H 0.878265 0.372475 -0.127628 0.059 Uiso 1 1 calc R U . . .
H26B H 0.900037 0.468056 -0.050707 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2607(10) 0.2001(10) 0.1550(7) 0.094(3) Uani 0.5 1 d D U P A 1
H27 H 0.320118 0.167792 0.171512 0.113 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.20037(19) 0.1195(3) 0.20373(18) 0.0665(7) Uani 0.5 1 d D U P A 1
Cl3 Cl 0.2566(4) 0.3561(4) 0.1813(3) 0.1034(14) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.2079(6) 0.2277(8) 0.0431(4) 0.140(3) Uani 0.5 1 d D U P A 1
C27' C 0.2164(14) 0.209(2) 0.0650(12) 0.132(4) Uani 0.25 1 d D U P B 2
H27' H 0.163243 0.158008 0.043747 0.158 Uiso 0.25 1 calc R U P B 2
Cl2' Cl 0.3099(5) 0.1426(8) 0.1304(5) 0.1092(19) Uani 0.25 1 d D U P B 2
Cl3' Cl 0.2201(7) 0.3396(11) 0.1251(8) 0.149(3) Uani 0.25 1 d D U P B 2
Cl4' Cl 0.2535(12) 0.2753(16) -0.0064(10) 0.218(4) Uani 0.25 1 d D U P B 2
C27" C 0.2796(17) 0.1949(16) 0.1442(8) 0.084(3) Uani 0.25 1 d D U P C 3
H27" H 0.335771 0.161335 0.147479 0.101 Uiso 0.25 1 calc R U P C 3
Cl2" Cl 0.2487(6) 0.0899(6) 0.1982(3) 0.096(2) Uani 0.25 1 d D U P C 3
Cl3" Cl 0.3069(5) 0.3260(8) 0.1965(4) 0.0785(18) Uani 0.25 1 d D U P C 3
Cl4" Cl 0.2214(6) 0.1928(10) 0.0398(5) 0.0729(18) Uani 0.25 1 d D U P C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C1 Re1 C3 88.80(14) . . ?
C1 Re1 C2 87.74(14) . . ?
C3 Re1 C2 88.85(15) . . ?
C1 Re1 N2 171.12(12) . . ?
C3 Re1 N2 98.37(12) . . ?
C2 Re1 N2 97.59(12) . . ?
C1 Re1 N1 98.73(11) . . ?
C3 Re1 N1 172.05(11) . . ?
C2 Re1 N1 93.98(12) . . ?
N2 Re1 N1 73.91(9) . . ?
C1 Re1 Cl1 92.30(10) . . ?
C3 Re1 Cl1 92.66(11) . . ?
C2 Re1 Cl1 178.49(11) . . ?
N2 Re1 Cl1 82.19(7) . . ?
N1 Re1 Cl1 84.53(6) . . ?
C4 N1 C8 117.9(2) . . ?
C4 N1 Re1 124.51(19) . . ?
C8 N1 Re1 117.58(18) . . ?
C9 N2 N3 109.3(2) . . ?
C9 N2 Re1 116.78(19) . . ?
N3 N2 Re1 133.20(18) . . ?
C10 N3 N2 105.4(2) . . ?
C9 N4 C10 104.9(2) . . ?
C9 N4 C11 129.9(2) . . ?
C10 N4 C11 125.1(2) . . ?
O1 C1 Re1 178.8(3) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 178.7(4) . . ?
N1 C4 C5 122.6(3) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N1 C8 C7 122.4(3) . . ?
N1 C8 C9 112.0(2) . . ?
C7 C8 C9 125.6(3) . . ?
N2 C9 N4 108.7(2) . . ?
N2 C9 C8 119.1(2) . . ?
N4 C9 C8 132.2(3) . . ?
N3 C10 N4 111.7(3) . . ?
N3 C10 H10 124.2 . . ?
N4 C10 H10 124.2 . . ?
C16 C11 C12 121.0(3) . . ?
C16 C11 N4 121.3(3) . . ?
C12 C11 N4 117.7(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C17 123.4(3) . . ?
C13 C14 C17 118.6(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C11 C16 C15 119.2(3) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C14 108.7(2) . . ?
C18 C17 C24 108.1(3) . . ?
C14 C17 C24 112.8(2) . . ?
C18 C17 C25 109.1(3) . . ?
C14 C17 C25 109.8(2) . . ?
C24 C17 C25 108.3(3) . . ?
C17 C18 C19 110.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C26 C19 C20 110.2(3) . . ?
C26 C19 C18 109.0(3) . . ?
C20 C19 C18 109.4(3) . . ?
C26 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
C19 C20 C21 108.9(3) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C25 109.8(3) . . ?
C22 C21 C20 109.4(3) . . ?
C25 C21 C20 109.4(3) . . ?
C22 C21 H21 109.4 . . ?
C25 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C23 C22 C21 109.6(3) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C26 C23 C22 108.9(3) . . ?
C26 C23 C24 110.0(3) . . ?
C22 C23 C24 109.7(3) . . ?
C26 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
C24 C23 H23 109.4 . . ?
C23 C24 C17 110.5(3) . . ?
C23 C24 H24A 109.6 . . ?
C17 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C17 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C21 C25 C17 110.2(3) . . ?
C21 C25 H25A 109.6 . . ?
C17 C25 H25A 109.6 . . ?
C21 C25 H25B 109.6 . . ?
C17 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C23 C26 C19 109.4(3) . . ?
C23 C26 H26A 109.8 . . ?
C19 C26 H26A 109.8 . . ?
C23 C26 H26B 109.8 . . ?
C19 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
Cl3 C27 Cl2 105.2(7) . . ?
Cl3 C27 Cl4 93.6(7) . . ?
Cl2 C27 Cl4 116.1(8) . . ?
Cl3 C27 H27 113.3 . . ?
Cl2 C27 H27 113.3 . . ?
Cl4 C27 H27 113.3 . . ?
Cl2' C27' Cl4' 98.2(13) . . ?
Cl2' C27' Cl3' 97.7(11) . . ?
Cl4' C27' Cl3' 98.5(13) . . ?
Cl2' C27' H27' 119.3 . . ?
Cl4' C27' H27' 119.3 . . ?
Cl3' C27' H27' 119.3 . . ?
Cl3" C27" Cl2" 111.2(9) . . ?
Cl3" C27" Cl4" 121.5(11) . . ?
Cl2" C27" Cl4" 113.7(10) . . ?
Cl3" C27" H27" 102.5 . . ?
Cl2" C27" H27" 102.5 . . ?
Cl4" C27" H27" 102.5 . . ?
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 C1 1.908(3) . ?
Re1 C3 1.914(3) . ?
Re1 C2 1.916(3) . ?
Re1 N2 2.147(2) . ?
Re1 N1 2.204(2) . ?
Re1 Cl1 2.4712(7) . ?
O1 C1 1.156(4) . ?
O2 C2 1.144(4) . ?
O3 C3 1.147(4) . ?
N1 C4 1.344(4) . ?
N1 C8 1.362(3) . ?
N2 C9 1.326(4) . ?
N2 N3 1.373(3) . ?
N3 C10 1.311(4) . ?
N4 C9 1.358(3) . ?
N4 C10 1.365(4) . ?
N4 C11 1.445(3) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.456(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.380(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 C17 1.534(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.533(4) . ?
C17 C24 1.538(4) . ?
C17 C25 1.539(4) . ?
C18 C19 1.538(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.528(5) . ?
C19 C20 1.528(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.540(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(6) . ?
C21 C25 1.536(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.527(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.526(5) . ?
C23 C24 1.532(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 Cl3 1.751(11) . ?
C27 Cl2 1.775(11) . ?
C27 Cl4 1.810(11) . ?
C27 H27 1.0000 . ?
C27' Cl2' 1.714(16) . ?
C27' Cl4' 1.730(16) . ?
C27' Cl3' 1.732(16) . ?
C27' H27' 1.0000 . ?
C27" Cl3" 1.646(13) . ?
C27" Cl2" 1.671(13) . ?
C27" Cl4" 1.685(13) . ?
C27" H27" 1.0000 . ?
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
C9 N2 N3 C10 0.2(3) . . . . ?
Re1 N2 N3 C10 169.5(2) . . . . ?
C8 N1 C4 C5 -1.5(4) . . . . ?
Re1 N1 C4 C5 177.0(2) . . . . ?
N1 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C4 N1 C8 C7 2.1(4) . . . . ?
Re1 N1 C8 C7 -176.6(2) . . . . ?
C4 N1 C8 C9 179.9(2) . . . . ?
Re1 N1 C8 C9 1.2(3) . . . . ?
C6 C7 C8 N1 -0.7(4) . . . . ?
C6 C7 C8 C9 -178.2(3) . . . . ?
N3 N2 C9 N4 0.2(3) . . . . ?
Re1 N2 C9 N4 -171.15(18) . . . . ?
N3 N2 C9 C8 -178.7(2) . . . . ?
Re1 N2 C9 C8 10.0(3) . . . . ?
C10 N4 C9 N2 -0.4(3) . . . . ?
C11 N4 C9 N2 -177.5(3) . . . . ?
C10 N4 C9 C8 178.2(3) . . . . ?
C11 N4 C9 C8 1.2(5) . . . . ?
N1 C8 C9 N2 -7.3(4) . . . . ?
C7 C8 C9 N2 170.4(3) . . . . ?
N1 C8 C9 N4 174.2(3) . . . . ?
C7 C8 C9 N4 -8.1(5) . . . . ?
N2 N3 C10 N4 -0.5(4) . . . . ?
C9 N4 C10 N3 0.6(4) . . . . ?
C11 N4 C10 N3 177.8(3) . . . . ?
C9 N4 C11 C16 -70.6(4) . . . . ?
C10 N4 C11 C16 112.9(4) . . . . ?
C9 N4 C11 C12 111.8(4) . . . . ?
C10 N4 C11 C12 -64.7(4) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
N4 C11 C12 C13 178.8(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C12 C13 C14 C17 -177.8(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C17 C14 C15 C16 177.2(3) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
N4 C11 C16 C15 -179.2(3) . . . . ?
C14 C15 C16 C11 1.9(5) . . . . ?
C15 C14 C17 C18 -124.2(3) . . . . ?
C13 C14 C17 C18 54.7(4) . . . . ?
C15 C14 C17 C24 -4.3(4) . . . . ?
C13 C14 C17 C24 174.6(3) . . . . ?
C15 C14 C17 C25 116.6(3) . . . . ?
C13 C14 C17 C25 -64.5(4) . . . . ?
C14 C17 C18 C19 -177.8(3) . . . . ?
C24 C17 C18 C19 59.4(3) . . . . ?
C25 C17 C18 C19 -58.1(4) . . . . ?
C17 C18 C19 C26 -60.7(4) . . . . ?
C17 C18 C19 C20 59.9(4) . . . . ?
C26 C19 C20 C21 59.3(4) . . . . ?
C18 C19 C20 C21 -60.6(4) . . . . ?
C19 C20 C21 C22 -59.3(4) . . . . ?
C19 C20 C21 C25 61.0(4) . . . . ?
C25 C21 C22 C23 -59.4(4) . . . . ?
C20 C21 C22 C23 60.6(4) . . . . ?
C21 C22 C23 C26 -61.0(4) . . . . ?
C21 C22 C23 C24 59.4(4) . . . . ?
C26 C23 C24 C17 59.7(4) . . . . ?
C22 C23 C24 C17 -60.1(4) . . . . ?
C18 C17 C24 C23 -58.6(4) . . . . ?
C14 C17 C24 C23 -178.8(3) . . . . ?
C25 C17 C24 C23 59.4(4) . . . . ?
C22 C21 C25 C17 59.9(4) . . . . ?
C20 C21 C25 C17 -60.1(4) . . . . ?
C18 C17 C25 C21 58.2(4) . . . . ?
C14 C17 C25 C21 177.2(3) . . . . ?
C24 C17 C25 C21 -59.2(4) . . . . ?
C22 C23 C26 C19 60.4(4) . . . . ?
C24 C23 C26 C19 -59.7(4) . . . . ?
C20 C19 C26 C23 -60.3(4) . . . . ?
C18 C19 C26 C23 59.8(4) . . . . ?
