#------------------------------------------------------------------------------
#$Date: 2024-12-24 04:15:53 +0200 (Tue, 24 Dec 2024) $
#$Revision: 296957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249711.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_7249711
loop_
_publ_author_name
'Gradenegger, A.'
'Schachner, J. A.'
'Belaj, F.'
'Mösch-Zanetti, N. C.'
_publ_section_title
;
 An oxidorhenium(v) complex with an electron-withdrawing ligand: benefits
 and drawbacks for a dual role catalyst
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              40058
_journal_page_last               40068
_journal_paper_doi               10.1039/D4RA07391F
_journal_volume                  14
_journal_year                    2024
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C29 H25 Cl4 N O4 P Re'
_chemical_formula_sum            'C29 H25 Cl4 N O4 P Re'
_chemical_formula_weight         810.47
_chemical_name_common
'cis-dichloro-[2,4-dichloro-6-(4,4-dimethyl-4,5-dihydro-1,3-oxa-zol-2-yl)phenolato-N,O]-oxo-(triphenylphosphine oxide-O)-rhenium(V)'
_chemical_name_systematic
'cis-dichloro-[2,4-dichloro-6-(4,4-dimethyl-4,5-dihydro-1,3-oxa-zol-2-yl)phenolato-N,O]-oxo-(triphenylphosphine oxide-O)-rhenium(V)'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2018-07-10 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.269(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6314(5)
_cell_length_b                   20.2311(9)
_cell_length_c                   12.6581(6)
_cell_measurement_reflns_used    8513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.40
_cell_volume                     2921.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_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  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²+2.1365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6802
_reflns_number_total             8522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra07391f2.cif
_cod_data_source_block           JS76
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249711
_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   0.391
_shelx_estimated_absorpt_t_max   0.738
_shelxl_version_number           2014/6
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 0.18430(2) 0.65112(2) 0.81667(2) 0.01657(5) Uani 1 1 d . . . . .
O1 O 0.0622(2) 0.62186(16) 0.8544(2) 0.0303(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32295(8) 0.62588(5) 0.97471(7) 0.02347(19) Uani 1 1 d . . . . .
Cl2 Cl 0.17194(9) 0.75953(5) 0.88781(8) 0.0256(2) Uani 1 1 d . . . . .
O11 O 0.0196(2) 0.65132(12) 0.4860(2) 0.0218(6) Uani 1 1 d . . . . .
C12 C 0.0875(3) 0.63160(17) 0.5791(3) 0.0170(7) Uani 1 1 d . . . . .
N13 N 0.0922(3) 0.67242(14) 0.6599(2) 0.0160(6) Uani 1 1 d . . . . .
C14 C 0.0180(3) 0.73236(17) 0.6209(3) 0.0182(7) Uani 1 1 d . . . . .
C15 C -0.0416(4) 0.7104(2) 0.5076(3) 0.0331(10) Uani 1 1 d . . . . .
H151 H -0.1257 0.7009 0.5049 0.042(10) Uiso 1 1 calc R U . . .
H152 H -0.0351 0.7452 0.4542 0.042(10) Uiso 1 1 calc R U . . .
C16 C 0.0961(3) 0.79235(18) 0.6163(3) 0.0240(8) Uani 1 1 d . . . . .
H161 H 0.1413 0.8017 0.6886 0.029(7) Uiso 1 1 calc R U . . .
H162 H 0.0474 0.8307 0.5901 0.029(7) Uiso 1 1 calc R U . . .
H163 H 0.1499 0.7832 0.5674 0.029(7) Uiso 1 1 calc R U . . .
C17 C -0.0740(3) 0.7447(2) 0.6896(3) 0.0254(8) Uani 1 1 d . . . . .
H171 H -0.1141 0.7031 0.6991 0.039(8) Uiso 1 1 calc R U . . .
H172 H -0.1313 0.7770 0.6536 0.039(8) Uiso 1 1 calc R U . . .
H173 H -0.0358 0.7618 0.7601 0.039(8) Uiso 1 1 calc R U . . .
O21 O 0.2398(3) 0.56628(12) 0.7632(2) 0.0238(6) Uani 1 1 d . . . . .
C21 C 0.2173(3) 0.54009(17) 0.6653(3) 0.0195(7) Uani 1 1 d . . . . .
C22 C 0.2696(3) 0.47795(17) 0.6512(3) 0.0212(8) Uani 1 1 d . . . . .
C23 C 0.2514(4) 0.44582(17) 0.5535(3) 0.0230(8) Uani 1 1 d . . . . .
H23 H 0.2862 0.4040 0.5467 0.023(8) Uiso 1 1 calc R U . . .
C24 C 0.1808(4) 0.47593(18) 0.4647(3) 0.0233(8) Uani 1 1 d . . . . .
C25 C 0.1276(3) 0.53564(18) 0.4738(3) 0.0214(8) Uani 1 1 d . . . . .
H25 H 0.0796 0.5552 0.4124 0.023(8) Uiso 1 1 calc R U . . .
C26 C 0.1444(3) 0.56778(17) 0.5742(3) 0.0193(7) Uani 1 1 d . . . . .
Cl22 Cl 0.35898(10) 0.44247(5) 0.76195(9) 0.0332(2) Uani 1 1 d . . . . .
Cl24 Cl 0.16327(11) 0.43750(5) 0.33943(9) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.3270(2) 0.69141(13) 0.7533(2) 0.0217(6) Uani 1 1 d . . . . .
P1 P 0.43595(8) 0.69408(5) 0.70533(8) 0.01790(19) Uani 1 1 d . . . . .
C31 C 0.4727(3) 0.77917(18) 0.6881(3) 0.0185(7) Uani 1 1 d . . . . .
C32 C 0.5555(4) 0.7964(2) 0.6266(3) 0.0245(8) Uani 1 1 d . . . . .
H32 H 0.5929 0.7628 0.5932 0.033(6) Uiso 1 1 calc R U . . .
C33 C 0.5836(4) 0.8621(2) 0.6140(3) 0.0292(9) Uani 1 1 d . . . . .
H33 H 0.6419 0.8736 0.5742 0.033(6) Uiso 1 1 calc R U . . .
C34 C 0.5255(4) 0.9111(2) 0.6603(3) 0.0294(9) Uani 1 1 d . . . . .
H34 H 0.5440 0.9562 0.6513 0.033(6) Uiso 1 1 calc R U . . .
C35 C 0.4413(4) 0.8948(2) 0.7192(3) 0.0267(9) Uani 1 1 d . . . . .
H35 H 0.4017 0.9287 0.7499 0.033(6) Uiso 1 1 calc R U . . .
C36 C 0.4149(3) 0.82877(18) 0.7334(3) 0.0200(7) Uani 1 1 d . . . . .
H36 H 0.3572 0.8175 0.7741 0.033(6) Uiso 1 1 calc R U . . .
C41 C 0.5572(3) 0.65225(18) 0.7906(3) 0.0201(7) Uani 1 1 d . . . . .
C42 C 0.5340(4) 0.5913(2) 0.8356(3) 0.0287(9) Uani 1 1 d . . . . .
H42 H 0.4571 0.5733 0.8208 0.036(6) Uiso 1 1 calc R U . . .
C43 C 0.6247(4) 0.5575(2) 0.9019(4) 0.0357(10) Uani 1 1 d . . . . .
H43 H 0.6098 0.5160 0.9315 0.036(6) Uiso 1 1 calc R U . . .
C44 C 0.7365(4) 0.5841(2) 0.9247(4) 0.0344(10) Uani 1 1 d . . . . .
H44 H 0.7974 0.5612 0.9714 0.036(6) Uiso 1 1 calc R U . . .
C45 C 0.7597(4) 0.6433(2) 0.8806(3) 0.0324(10) Uani 1 1 d . . . . .
H45 H 0.8370 0.6609 0.8961 0.036(6) Uiso 1 1 calc R U . . .
C46 C 0.6701(3) 0.6782(2) 0.8122(3) 0.0255(8) Uani 1 1 d . . . . .
H46 H 0.6865 0.7191 0.7813 0.036(6) Uiso 1 1 calc R U . . .
C51 C 0.4115(3) 0.65800(17) 0.5723(3) 0.0201(7) Uani 1 1 d . . . . .
C52 C 0.3250(4) 0.6839(2) 0.4934(3) 0.0259(9) Uani 1 1 d . . . . .
H52 H 0.2818 0.7212 0.5095 0.032(5) Uiso 1 1 calc R U . . .
C53 C 0.2996(4) 0.6566(2) 0.3906(3) 0.0307(9) Uani 1 1 d . . . . .
H53 H 0.2380 0.6744 0.3377 0.032(5) Uiso 1 1 calc R U . . .
C54 C 0.3642(4) 0.6033(2) 0.3656(3) 0.0286(9) Uani 1 1 d . . . . .
H54 H 0.3481 0.5847 0.2953 0.032(5) Uiso 1 1 calc R U . . .
C55 C 0.4532(4) 0.5772(2) 0.4445(3) 0.0298(9) Uani 1 1 d . . . . .
H55 H 0.4980 0.5408 0.4276 0.032(5) Uiso 1 1 calc R U . . .
C56 C 0.4769(4) 0.60376(19) 0.5472(3) 0.0255(8) Uani 1 1 d . . . . .
H56 H 0.5372 0.5854 0.6007 0.032(5) 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'
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'
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
O1 Re1 O21 98.04(14) . . ?
O1 Re1 N13 92.12(13) . . ?
O21 Re1 N13 89.72(11) . . ?
O1 Re1 O2 173.90(12) . . yes
O21 Re1 O2 82.79(11) . . ?
N13 Re1 O2 81.83(11) . . ?
O1 Re1 Cl1 99.03(10) . . ?
O21 Re1 Cl1 83.62(8) . . ?
N13 Re1 Cl1 167.70(9) . . yes
O2 Re1 Cl1 87.06(7) . . ?
O1 Re1 Cl2 95.70(11) . . ?
O21 Re1 Cl2 164.76(9) . . yes
N13 Re1 Cl2 96.34(8) . . ?
O2 Re1 Cl2 84.24(7) . . ?
Cl1 Re1 Cl2 87.75(3) . . yes
C12 O11 C15 107.8(3) . . ?
N13 C12 O11 115.2(3) . . ?
N13 C12 C26 130.0(3) . . ?
O11 C12 C26 114.8(3) . . ?
C12 N13 C14 108.5(3) . . yes
C12 N13 Re1 122.9(2) . . yes
C14 N13 Re1 128.5(2) . . yes
N13 C14 C16 110.1(3) . . ?
N13 C14 C17 111.3(3) . . ?
C16 C14 C17 112.4(3) . . ?
N13 C14 C15 101.4(3) . . ?
C16 C14 C15 111.1(3) . . ?
C17 C14 C15 109.9(3) . . ?
O11 C15 C14 105.5(3) . . ?
O11 C15 H151 110.6 . . ?
C14 C15 H151 110.6 . . ?
O11 C15 H152 110.6 . . ?
C14 C15 H152 110.6 . . ?
H151 C15 H152 108.8 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C21 O21 Re1 129.9(2) . . yes
O21 C21 C26 125.7(3) . . ?
O21 C21 C22 117.3(3) . . ?
C26 C21 C22 117.0(3) . . ?
C23 C22 C21 122.3(4) . . ?
C23 C22 Cl22 119.7(3) . . ?
C21 C22 Cl22 118.0(3) . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 Cl24 119.7(3) . . ?
C23 C24 Cl24 119.0(3) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 C12 121.6(3) . . ?
C25 C26 C12 117.6(3) . . ?
P1 O2 Re1 159.66(17) . . yes
O2 P1 C31 108.74(16) . . ?
O2 P1 C51 111.67(16) . . ?
C31 P1 C51 105.76(17) . . ?
O2 P1 C41 111.15(16) . . ?
C31 P1 C41 110.15(18) . . ?
C51 P1 C41 109.24(17) . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 P1 119.7(3) . . ?
C32 C31 P1 120.9(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C46 C41 C42 120.0(4) . . ?
C46 C41 P1 122.4(3) . . ?
C42 C41 P1 117.6(3) . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.3(4) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C52 C51 C56 119.0(4) . . ?
C52 C51 P1 118.8(3) . . ?
C56 C51 P1 122.2(3) . . ?
C51 C52 C53 121.3(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 119.9(4) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
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 O1 1.692(3) . yes
Re1 O2 2.141(3) . yes
Re1 N13 2.107(3) . yes
Re1 O21 1.998(2) . yes
Re1 Cl1 2.3670(9) . yes
Re1 Cl2 2.3858(10) . yes
O11 C12 1.345(4) . ?
O11 C15 1.445(4) . ?
C12 N13 1.308(5) . ?
C12 C26 1.457(5) . ?
N13 C14 1.514(4) . ?
C14 C16 1.524(5) . ?
C14 C17 1.525(5) . ?
C14 C15 1.531(5) . ?
C15 H151 0.99 . ?
C15 H152 0.99 . ?
C16 H161 0.98 . ?
C16 H162 0.98 . ?
C16 H163 0.98 . ?
C17 H171 0.98 . ?
C17 H172 0.98 . ?
C17 H173 0.98 . ?
O21 C21 1.326(4) . ?
C21 C26 1.407(5) . ?
C21 C22 1.423(5) . ?
C22 C23 1.377(5) . ?
C22 Cl22 1.729(4) . ?
C23 C24 1.396(6) . ?
C23 H23 0.95 . ?
C24 C25 1.372(5) . ?
C24 Cl24 1.741(4) . ?
C25 C26 1.408(5) . ?
C25 H25 0.95 . ?
O2 P1 1.510(3) . yes
P1 C31 1.797(4) . ?
P1 C51 1.806(4) . ?
P1 C41 1.810(4) . ?
C31 C36 1.392(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.386(5) . ?
C32 H32 0.95 . ?
C33 C34 1.391(6) . ?
C33 H33 0.95 . ?
C34 C35 1.381(6) . ?
C34 H34 0.95 . ?
C35 C36 1.391(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C46 1.391(5) . ?
C41 C42 1.407(5) . ?
C42 C43 1.392(6) . ?
C42 H42 0.95 . ?
C43 C44 1.385(7) . ?
C43 H43 0.95 . ?
C44 C45 1.370(6) . ?
C44 H44 0.95 . ?
C45 C46 1.408(6) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C52 1.375(5) . ?
C51 C56 1.406(5) . ?
C52 C53 1.392(6) . ?
C52 H52 0.95 . ?
C53 C54 1.386(6) . ?
C53 H53 0.95 . ?
C54 C55 1.394(6) . ?
C54 H54 0.95 . ?
C55 C56 1.384(6) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
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
C15 O11 C12 N13 -7.2(5) . . . . ?
C15 O11 C12 C26 172.6(3) . . . . ?
O11 C12 N13 C14 -1.1(4) . . . . ?
C26 C12 N13 C14 179.2(4) . . . . ?
O11 C12 N13 Re1 176.4(2) . . . . ?
C26 C12 N13 Re1 -3.3(6) . . . . ?
C12 N13 C14 C16 -109.5(3) . . . . ?
Re1 N13 C14 C16 73.1(4) . . . . ?
C12 N13 C14 C17 125.0(3) . . . . ?
Re1 N13 C14 C17 -52.3(4) . . . . ?
C12 N13 C14 C15 8.1(4) . . . . ?
Re1 N13 C14 C15 -169.2(3) . . . . ?
C12 O11 C15 C14 11.9(4) . . . . ?
N13 C14 C15 O11 -11.8(4) . . . . ?
C16 C14 C15 O11 105.2(4) . . . . ?
C17 C14 C15 O11 -129.7(4) . . . . ?
Re1 O21 C21 C26 -0.9(6) . . . . ?
Re1 O21 C21 C22 -179.7(3) . . . . ?
O21 C21 C22 C23 179.3(4) . . . . ?
C26 C21 C22 C23 0.4(6) . . . . ?
O21 C21 C22 Cl22 -0.7(5) . . . . ?
C26 C21 C22 Cl22 -179.6(3) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
Cl22 C22 C23 C24 -178.7(3) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C22 C23 C24 Cl24 176.9(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
Cl24 C24 C25 C26 -178.2(3) . . . . ?
O21 C21 C26 C25 179.5(4) . . . . ?
C22 C21 C26 C25 -1.8(5) . . . . ?
O21 C21 C26 C12 2.0(6) . . . . ?
C22 C21 C26 C12 -179.2(3) . . . . ?
C24 C25 C26 C21 1.4(6) . . . . ?
C24 C25 C26 C12 179.0(4) . . . . ?
N13 C12 C26 C21 0.4(6) . . . . ?
O11 C12 C26 C21 -179.4(3) . . . . ?
N13 C12 C26 C25 -177.1(4) . . . . ?
O11 C12 C26 C25 3.1(5) . . . . ?
Re1 O2 P1 C31 -179.9(5) . . . . ?
Re1 O2 P1 C51 63.7(5) . . . . ?
Re1 O2 P1 C41 -58.5(5) . . . . ?
O2 P1 C31 C36 10.2(4) . . . . ?
C51 P1 C31 C36 130.2(3) . . . . ?
C41 P1 C31 C36 -111.8(3) . . . . ?
O2 P1 C31 C32 -167.5(3) . . . . ?
C51 P1 C31 C32 -47.5(4) . . . . ?
C41 P1 C31 C32 70.4(4) . . . . ?
C36 C31 C32 C33 2.5(6) . . . . ?
P1 C31 C32 C33 -179.8(3) . . . . ?
C31 C32 C33 C34 -2.1(6) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C31 -0.2(6) . . . . ?
C32 C31 C36 C35 -1.3(6) . . . . ?
P1 C31 C36 C35 -179.0(3) . . . . ?
O2 P1 C41 C46 -137.0(3) . . . . ?
C31 P1 C41 C46 -16.4(4) . . . . ?
C51 P1 C41 C46 99.4(3) . . . . ?
O2 P1 C41 C42 43.1(3) . . . . ?
C31 P1 C41 C42 163.7(3) . . . . ?
C51 P1 C41 C42 -80.5(3) . . . . ?
C46 C41 C42 C43 0.2(6) . . . . ?
P1 C41 C42 C43 -179.9(3) . . . . ?
C41 C42 C43 C44 1.0(7) . . . . ?
C42 C43 C44 C45 -1.4(7) . . . . ?
C43 C44 C45 C46 0.7(7) . . . . ?
C42 C41 C46 C45 -0.9(6) . . . . ?
P1 C41 C46 C45 179.2(3) . . . . ?
C44 C45 C46 C41 0.5(6) . . . . ?
O2 P1 C51 C52 58.5(3) . . . . ?
C31 P1 C51 C52 -59.6(3) . . . . ?
C41 P1 C51 C52 -178.1(3) . . . . ?
O2 P1 C51 C56 -120.5(3) . . . . ?
C31 P1 C51 C56 121.3(3) . . . . ?
C41 P1 C51 C56 2.8(4) . . . . ?
C56 C51 C52 C53 1.4(6) . . . . ?
P1 C51 C52 C53 -177.7(3) . . . . ?
C51 C52 C53 C54 -1.7(7) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C53 C54 C55 C56 0.3(7) . . . . ?
C54 C55 C56 C51 -0.6(6) . . . . ?
C52 C51 C56 C55 -0.3(6) . . . . ?
P1 C51 C56 C55 178.8(3) . . . . ?
