#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:17:46 +0300 (Fri, 05 May 2023) $
#$Revision: 283301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712084.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_7712084
loop_
_publ_author_name
'Soba, Mariano'
'Scalese, Gonzalo'
'Casuriaga, Federico'
'Pérez, Nicolás'
'Veiga, Nicolás'
'Echeverría, Gustavo A'
'Piro, Oscar E.'
'Faccio, Ricardo'
'Pérez-Díaz, Leticia'
'Gasser, Gilles'
'Machado, Ignacio'
'Gambino, Dinorah'
_publ_section_title
;
 Multifunctional organometallic compounds for the treatment of Chagas
 disease: Re(I) tricarbonyl compounds with two different bioactive
 ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1623
_journal_page_last               1641
_journal_paper_doi               10.1039/d2dt03869b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C37 H25 Cl F6 N4 O3 P Re'
_chemical_formula_weight         940.23
_chemical_name_systematic
'{1-[(2-chlorophenyl)-diphenyl-methyl]imidazole}1,10-phenanthroline fac-tricarbonyl rhenium(I) hexafluorophosphate'
_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-2014/7
_audit_update_record
;
2022-12-24 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.958(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2076(6)
_cell_length_b                   11.9631(3)
_cell_length_c                   32.4823(14)
_cell_measurement_reflns_used    8972
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.4390
_cell_measurement_theta_min      3.7000
_cell_volume                     7211.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.979
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3680
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         14104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0158P)²+18.1657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10770
_reflns_number_total             14104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03869b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7712084--7712085.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712084
_shelx_shelxl_version_number     2014/7
_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   0.284
_shelx_estimated_absorpt_t_max   0.630
_oxdiff_exptl_absorpt_empirical_full_min 0.833
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
C11 C 0.6082(3) 0.5673(4) 0.24671(18) 0.0346(12) Uani 1 1 d . . . . .
C11A C 0.5983(3) 0.6092(5) 0.08922(18) 0.0450(15) Uani 1 1 d . . . . .
H11A H 0.5887 0.6846 0.0918 0.054 Uiso 1 1 calc R U . . .
C11B C 0.6061(3) 0.5598(5) 0.05340(18) 0.0435(14) Uani 1 1 d . . . . .
H11B H 0.6031 0.5944 0.0274 0.052 Uiso 1 1 calc R U . . .
C11C C 0.6192(3) 0.4364(5) 0.10394(17) 0.0380(13) Uani 1 1 d . . . . .
H11C H 0.6269 0.3685 0.1184 0.046 Uiso 1 1 calc R U . . .
C11D C 0.6336(3) 0.3561(5) 0.03452(18) 0.0435(15) Uani 1 1 d . . . . .
C11E C 0.5651(4) 0.2846(5) 0.02013(19) 0.0465(15) Uani 1 1 d . . . . .
C11F C 0.5579(4) 0.2146(5) -0.0150(2) 0.065(2) Uani 1 1 d . . . . .
H11F H 0.5937 0.2146 -0.0296 0.077 Uiso 1 1 calc R U . . .
C11G C 0.4992(5) 0.1455(6) -0.0286(3) 0.082(3) Uani 1 1 d . . . . .
H11G H 0.4961 0.0989 -0.0519 0.098 Uiso 1 1 calc R U . . .
C11H C 0.4456(5) 0.1450(6) -0.0080(3) 0.077(2) Uani 1 1 d . . . . .
H11H H 0.4056 0.0990 -0.0175 0.093 Uiso 1 1 calc R U . . .
C11I C 0.4510(4) 0.2130(6) 0.0267(3) 0.069(2) Uani 1 1 d . . . . .
H11I H 0.4150 0.2125 0.0412 0.083 Uiso 1 1 calc R U . . .
C11J C 0.5101(4) 0.2822(5) 0.0402(2) 0.0515(16) Uani 1 1 d . . . . .
H11J H 0.5128 0.3285 0.0636 0.062 Uiso 1 1 calc R U . . .
C11K C 0.6522(3) 0.4073(5) -0.00455(18) 0.0436(14) Uani 1 1 d . . . . .
C11L C 0.7207(4) 0.4016(5) -0.01094(19) 0.0509(16) Uani 1 1 d . . . . .
H11L H 0.7576 0.3671 0.0093 0.061 Uiso 1 1 calc R U . . .
C11M C 0.7347(4) 0.4470(6) -0.0474(2) 0.068(2) Uani 1 1 d . . . . .
H11M H 0.7808 0.4429 -0.0514 0.081 Uiso 1 1 calc R U . . .
C11N C 0.6802(5) 0.4979(6) -0.0775(2) 0.074(2) Uani 1 1 d . . . . .
H11N H 0.6898 0.5293 -0.1017 0.089 Uiso 1 1 calc R U . . .
C11O C 0.6127(4) 0.5025(6) -0.0720(2) 0.066(2) Uani 1 1 d . . . . .
H11O H 0.5759 0.5361 -0.0926 0.079 Uiso 1 1 calc R U . . .
C11P C 0.5984(4) 0.4578(5) -0.03615(18) 0.0520(16) Uani 1 1 d . . . . .
H11P H 0.5518 0.4614 -0.0329 0.062 Uiso 1 1 calc R U . . .
C11Q C 0.6964(4) 0.2867(6) 0.06313(19) 0.0524(17) Uani 1 1 d . . . . .
C11R C 0.6900(4) 0.1719(6) 0.0664(2) 0.069(2) Uani 1 1 d . . . . .
H11R H 0.6483 0.1372 0.0507 0.083 Uiso 1 1 calc R U . . .
C11S C 0.7434(6) 0.1070(8) 0.0922(3) 0.098(4) Uani 1 1 d . . . . .
H11S H 0.7371 0.0302 0.0937 0.118 Uiso 1 1 calc R U . . .
C11T C 0.8058(6) 0.1562(11) 0.1155(3) 0.110(5) Uani 1 1 d . . . . .
H11T H 0.8424 0.1128 0.1324 0.132 Uiso 1 1 calc R U . . .
C11U C 0.8135(5) 0.2679(10) 0.1137(2) 0.091(3) Uani 1 1 d . . . . .
H11U H 0.8552 0.3017 0.1300 0.110 Uiso 1 1 calc R U . . .
C12 C 0.5333(3) 0.4444(4) 0.18411(18) 0.0391(13) Uani 1 1 d . . . . .
C11V C 0.7598(4) 0.3334(7) 0.0878(2) 0.065(2) Uani 1 1 d . . . . .
C12A C 0.7048(3) 0.3426(4) 0.20905(17) 0.0349(13) Uani 1 1 d . . . . .
H12A H 0.6631 0.3047 0.2102 0.042 Uiso 1 1 calc R U . . .
C12B C 0.7693(3) 0.2833(4) 0.21586(18) 0.0404(14) Uani 1 1 d . . . . .
H12B H 0.7698 0.2068 0.2209 0.049 Uiso 1 1 calc R U . . .
C12C C 0.8315(3) 0.3369(5) 0.21515(18) 0.0436(15) Uani 1 1 d . . . . .
H12C H 0.8745 0.2974 0.2198 0.052 Uiso 1 1 calc R U . . .
C12D C 0.8302(3) 0.4523(4) 0.20730(18) 0.0377(13) Uani 1 1 d . . . . .
C12E C 0.8920(3) 0.5152(6) 0.2045(2) 0.0509(16) Uani 1 1 d . . . . .
H12E H 0.9360 0.4789 0.2080 0.061 Uiso 1 1 calc R U . . .
C12F C 0.8878(3) 0.6254(5) 0.1969(2) 0.0504(16) Uani 1 1 d . . . . .
H12F H 0.9291 0.6647 0.1958 0.061 Uiso 1 1 calc R U . . .
C12G C 0.8207(3) 0.6838(5) 0.19062(19) 0.0411(14) Uani 1 1 d . . . . .
C12H C 0.8124(4) 0.7991(5) 0.1823(2) 0.0514(16) Uani 1 1 d . . . . .
H12H H 0.8520 0.8424 0.1809 0.062 Uiso 1 1 calc R U . . .
C12I C 0.7466(3) 0.8466(5) 0.1765(2) 0.0479(16) Uani 1 1 d . . . . .
H12I H 0.7410 0.9229 0.1710 0.058 Uiso 1 1 calc R U . . .
C12J C 0.6869(3) 0.7820(4) 0.17855(18) 0.0403(14) Uani 1 1 d . . . . .
H12J H 0.6422 0.8162 0.1742 0.048 Uiso 1 1 calc R U . . .
C12K C 0.7587(3) 0.6237(4) 0.19228(16) 0.0290(11) Uani 1 1 d . . . . .
C12L C 0.7634(3) 0.5063(4) 0.20021(15) 0.0290(11) Uani 1 1 d . . . . .
C13 C 0.5281(3) 0.6638(5) 0.1750(2) 0.0464(15) Uani 1 1 d . . . . .
C21 C 0.3863(3) 0.5702(4) 0.2483(2) 0.0405(14) Uani 1 1 d . . . . .
C21A C 0.4375(4) 0.6453(5) 0.4061(2) 0.0577(18) Uani 1 1 d . . . . .
H21A H 0.4685 0.7005 0.4012 0.069 Uiso 1 1 calc R U . . .
C21B C 0.4239(3) 0.6248(5) 0.4438(2) 0.0530(17) Uani 1 1 d . . . . .
H21B H 0.4434 0.6621 0.4692 0.064 Uiso 1 1 calc R U . . .
C21C C 0.3623(3) 0.5110(5) 0.39629(17) 0.0409(14) Uani 1 1 d . . . . .
H21C H 0.3306 0.4547 0.3836 0.049 Uiso 1 1 calc R U . . .
C21D C 0.3391(3) 0.4831(5) 0.46810(18) 0.0441(15) Uani 1 1 d . . . . .
C21E C 0.3777(3) 0.3708(5) 0.48309(19) 0.0459(15) Uani 1 1 d . . . . .
C21F C 0.4147(4) 0.3106(6) 0.4592(2) 0.0584(18) Uani 1 1 d . . . . .
H21F H 0.4190 0.3398 0.4334 0.070 Uiso 1 1 calc R U . . .
C21G C 0.4455(4) 0.2087(6) 0.4726(3) 0.073(2) Uani 1 1 d . . . . .
H21G H 0.4695 0.1695 0.4557 0.087 Uiso 1 1 calc R U . . .
C21H C 0.4408(4) 0.1644(6) 0.5109(3) 0.070(2) Uani 1 1 d . . . . .
H21H H 0.4621 0.0959 0.5201 0.084 Uiso 1 1 calc R U . . .
C21I C 0.4045(4) 0.2225(6) 0.5352(2) 0.065(2) Uani 1 1 d . . . . .
H21I H 0.4008 0.1932 0.5611 0.078 Uiso 1 1 calc R U . . .
C21J C 0.3734(3) 0.3240(6) 0.5214(2) 0.0562(17) Uani 1 1 d . . . . .
H21J H 0.3489 0.3622 0.5383 0.067 Uiso 1 1 calc R U . . .
C21K C 0.3444(4) 0.5584(5) 0.50701(19) 0.0512(16) Uani 1 1 d . . . . .
C21L C 0.4108(4) 0.5801(6) 0.5351(2) 0.0627(19) Uani 1 1 d . . . . .
H21L H 0.4520 0.5477 0.5303 0.075 Uiso 1 1 calc R U . . .
C21M C 0.4171(5) 0.6489(7) 0.5701(2) 0.081(3) Uani 1 1 d . . . . .
H21M H 0.4623 0.6634 0.5883 0.098 Uiso 1 1 calc R U . . .
C21N C 0.3566(6) 0.6958(8) 0.5780(3) 0.090(3) Uani 1 1 d . . . . .
H21N H 0.3607 0.7442 0.6009 0.108 Uiso 1 1 calc R U . . .
C21O C 0.2898(5) 0.6709(8) 0.5519(3) 0.089(3) Uani 1 1 d . . . . .
H21O H 0.2485 0.7002 0.5577 0.107 Uiso 1 1 calc R U . . .
C21P C 0.2840(4) 0.6027(6) 0.5171(2) 0.066(2) Uani 1 1 d . . . . .
H21P H 0.2385 0.5858 0.4999 0.080 Uiso 1 1 calc R U . . .
C21Q C 0.2614(3) 0.4635(5) 0.44168(18) 0.0447(15) Uani 1 1 d . . . . .
C21R C 0.2321(3) 0.3554(6) 0.4360(2) 0.0516(16) Uani 1 1 d . . . . .
H21R H 0.2600 0.2959 0.4495 0.062 Uiso 1 1 calc R U . . .
C21S C 0.1633(4) 0.3338(6) 0.4110(2) 0.0579(18) Uani 1 1 d . . . . .
H21S H 0.1464 0.2607 0.4070 0.070 Uiso 1 1 calc R U . . .
C21T C 0.1204(4) 0.4207(6) 0.3924(2) 0.0610(19) Uani 1 1 d . . . . .
H21T H 0.0734 0.4070 0.3767 0.073 Uiso 1 1 calc R U . . .
C21U C 0.1466(4) 0.5277(6) 0.3966(2) 0.0583(18) Uani 1 1 d . . . . .
H21U H 0.1175 0.5865 0.3835 0.070 Uiso 1 1 calc R U . . .
C21V C 0.2161(4) 0.5485(6) 0.4203(2) 0.0535(16) Uani 1 1 d . . . . .
C22 C 0.4671(3) 0.6825(5) 0.3127(2) 0.0436(15) Uani 1 1 d . . . . .
C22A C 0.3047(3) 0.7927(4) 0.30929(19) 0.0438(15) Uani 1 1 d . . . . .
H22A H 0.3488 0.8291 0.3136 0.053 Uiso 1 1 calc R U . . .
C22B C 0.2434(4) 0.8564(5) 0.3082(2) 0.0534(18) Uani 1 1 d . . . . .
H22B H 0.2471 0.9333 0.3123 0.064 Uiso 1 1 calc R U . . .
C22C C 0.1781(4) 0.8049(5) 0.3010(2) 0.0556(18) Uani 1 1 d . . . . .
H22C H 0.1368 0.8471 0.2995 0.067 Uiso 1 1 calc R U . . .
C22D C 0.1728(3) 0.6883(5) 0.29570(19) 0.0426(14) Uani 1 1 d . . . . .
C22E C 0.1070(3) 0.6267(6) 0.2893(2) 0.0515(16) Uani 1 1 d . . . . .
H22E H 0.0637 0.6649 0.2860 0.062 Uiso 1 1 calc R U . . .
C22F C 0.1070(3) 0.5154(6) 0.2880(2) 0.0533(17) Uani 1 1 d . . . . .
H22F H 0.0636 0.4773 0.2842 0.064 Uiso 1 1 calc R U . . .
C22G C 0.1719(3) 0.4533(5) 0.29253(18) 0.0426(14) Uani 1 1 d . . . . .
C22H C 0.1761(4) 0.3368(5) 0.2950(2) 0.0549(18) Uani 1 1 d . . . . .
H22H H 0.1346 0.2947 0.2927 0.066 Uiso 1 1 calc R U . . .
C22I C 0.2408(4) 0.2848(5) 0.3008(2) 0.0550(18) Uani 1 1 d . . . . .
H22I H 0.2436 0.2074 0.3033 0.066 Uiso 1 1 calc R U . . .
C22J C 0.3029(3) 0.3472(5) 0.30306(19) 0.0439(15) Uani 1 1 d . . . . .
H22J H 0.3463 0.3102 0.3055 0.053 Uiso 1 1 calc R U . . .
C22K C 0.2367(3) 0.5118(4) 0.29639(16) 0.0331(12) Uani 1 1 d . . . . .
C22L C 0.2375(3) 0.6305(4) 0.29881(16) 0.0313(12) Uani 1 1 d . . . . .
C23 C 0.4676(3) 0.4592(5) 0.3134(2) 0.0452(15) Uani 1 1 d . . . . .
N11A N 0.6067(2) 0.5317(3) 0.12134(13) 0.0315(10) Uani 1 1 d . . . . .
N11B N 0.6192(2) 0.4495(4) 0.06259(14) 0.0368(11) Uani 1 1 d . . . . .
N12A N 0.7012(2) 0.4520(3) 0.20099(13) 0.0292(9) Uani 1 1 d . . . . .
N12B N 0.6925(2) 0.6718(3) 0.18661(13) 0.0291(10) Uani 1 1 d . . . . .
N21A N 0.3988(2) 0.5726(4) 0.37548(14) 0.0372(11) Uani 1 1 d . . . . .
N21B N 0.3756(3) 0.5380(4) 0.43758(15) 0.0430(12) Uani 1 1 d . . . . .
N22A N 0.3029(2) 0.6821(3) 0.30441(13) 0.0336(10) Uani 1 1 d . . . . .
N22B N 0.3017(2) 0.4593(3) 0.30176(13) 0.0316(10) Uani 1 1 d . . . . .
O11 O 0.6092(3) 0.5702(4) 0.28223(13) 0.0621(13) Uani 1 1 d . . . . .
O12 O 0.4884(2) 0.3785(4) 0.18155(18) 0.0707(15) Uani 1 1 d . . . . .
O13 O 0.4822(3) 0.7267(4) 0.1683(2) 0.0843(18) Uani 1 1 d . . . . .
O21 O 0.3830(3) 0.5685(3) 0.21199(14) 0.0591(12) Uani 1 1 d . . . . .
O22 O 0.5116(3) 0.7482(4) 0.31494(19) 0.0766(16) Uani 1 1 d . . . . .
O23 O 0.5126(3) 0.3933(4) 0.31690(19) 0.0770(16) Uani 1 1 d . . . . .
F11 F 0.5076(3) 1.1029(5) 0.1342(2) 0.138(2) Uani 1 1 d . . . . .
F12 F 0.6035(3) 1.0024(4) 0.12882(15) 0.0972(16) Uani 1 1 d . . . . .
F13 F 0.6616(2) 1.0607(4) 0.19390(15) 0.0853(13) Uani 1 1 d . . . . .
F14 F 0.5679(3) 1.1594(3) 0.19907(16) 0.0968(17) Uani 1 1 d . . . . .
F15 F 0.6136(2) 1.1868(3) 0.14329(13) 0.0777(12) Uani 1 1 d . . . . .
F16 F 0.5557(3) 0.9746(3) 0.18334(18) 0.1037(17) Uani 1 1 d . . . . .
F21 F 0.3475(3) 1.0691(4) 0.31499(19) 0.1133(18) Uani 1 1 d . . . . .
F22 F 0.4493(3) 0.9744(4) 0.3256(2) 0.140(2) Uani 1 1 d . . . . .
F23 F 0.4983(4) 1.0840(6) 0.3806(3) 0.186(4) Uani 1 1 d . . . . .
F24 F 0.3981(4) 1.1814(5) 0.36941(17) 0.135(2) Uani 1 1 d . . . . .
F25 F 0.4468(3) 1.1588(5) 0.3163(2) 0.135(2) Uani 1 1 d . . . . .
F26 F 0.3964(5) 0.9949(6) 0.3772(2) 0.183(3) Uani 1 1 d . . . . .
P1 P 0.58447(10) 1.08107(13) 0.16312(6) 0.0520(4) Uani 1 1 d . . . . .
P2 P 0.42385(14) 1.07531(18) 0.34903(9) 0.0815(7) Uani 1 1 d . . . . .
Cl1 Cl 0.77817(11) 0.4772(2) 0.08855(6) 0.0831(6) Uani 1 1 d . . . . .
Cl2 Cl 0.24465(10) 0.68734(15) 0.42043(7) 0.0715(5) Uani 1 1 d . . . . .
Re1 Re 0.60533(2) 0.55645(2) 0.18771(2) 0.02915(6) Uani 1 1 d . . . . .
Re2 Re 0.39374(2) 0.57035(2) 0.30775(2) 0.03294(7) Uani 1 1 d . . . . .
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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
O11 C11 Re1 177.8(5) . . ?
C11B C11A N11A 110.0(5) . . ?
C11A C11B N11B 106.9(5) . . ?
N11A C11C N11B 111.8(5) . . ?
N11B C11D C11K 108.8(4) . . ?
N11B C11D C11E 108.6(5) . . ?
C11K C11D C11E 109.5(5) . . ?
N11B C11D C11Q 105.5(5) . . ?
C11K C11D C11Q 113.4(5) . . ?
C11E C11D C11Q 110.8(5) . . ?
C11J C11E C11F 116.7(6) . . ?
C11J C11E C11D 124.6(6) . . ?
C11F C11E C11D 118.7(6) . . ?
C11G C11F C11E 121.6(7) . . ?
C11H C11G C11F 120.4(8) . . ?
C11G C11H C11I 119.5(8) . . ?
C11H C11I C11J 119.8(7) . . ?
C11E C11J C11I 122.0(7) . . ?
C11L C11K C11P 117.6(5) . . ?
C11L C11K C11D 122.5(5) . . ?
C11P C11K C11D 119.9(5) . . ?
C11K C11L C11M 120.5(6) . . ?
C11N C11M C11L 120.0(7) . . ?
C11O C11N C11M 120.2(6) . . ?
C11N C11O C11P 120.2(7) . . ?
C11O C11P C11K 121.5(6) . . ?
C11R C11Q C11V 115.8(7) . . ?
C11R C11Q C11D 120.3(7) . . ?
C11V C11Q C11D 123.9(6) . . ?
C11S C11R C11Q 122.5(9) . . ?
C11T C11S C11R 119.9(10) . . ?
C11U C11T C11S 119.4(9) . . ?
C11T C11U C11V 120.8(10) . . ?
O12 C12 Re1 178.4(6) . . ?
C11Q C11V C11U 121.6(8) . . ?
C11Q C11V Cl1 123.0(5) . . ?
C11U C11V Cl1 115.4(7) . . ?
N12A C12A C12B 122.0(5) . . ?
C12C C12B C12A 120.3(5) . . ?
C12B C12C C12D 119.5(5) . . ?
C12L C12D C12C 117.1(5) . . ?
C12L C12D C12E 119.2(5) . . ?
C12C C12D C12E 123.7(5) . . ?
C12F C12E C12D 121.3(6) . . ?
C12E C12F C12G 121.0(6) . . ?
C12K C12G C12H 117.1(5) . . ?
C12K C12G C12F 119.0(5) . . ?
C12H C12G C12F 123.9(5) . . ?
C12I C12H C12G 119.6(5) . . ?
C12H C12I C12J 120.5(5) . . ?
N12B C12J C12I 121.8(5) . . ?
N12B C12K C12G 123.3(5) . . ?
N12B C12K C12L 116.9(4) . . ?
C12G C12K C12L 119.8(5) . . ?
N12A C12L C12D 123.1(5) . . ?
N12A C12L C12K 117.2(4) . . ?
C12D C12L C12K 119.7(5) . . ?
O13 C13 Re1 178.7(6) . . ?
O21 C21 Re2 178.6(5) . . ?
C21B C21A N21A 110.2(5) . . ?
C21A C21B N21B 106.8(6) . . ?
N21A C21C N21B 112.9(5) . . ?
N21B C21D C21K 110.1(5) . . ?
N21B C21D C21Q 104.4(5) . . ?
C21K C21D C21Q 113.4(5) . . ?
N21B C21D C21E 108.6(5) . . ?
C21K C21D C21E 109.0(5) . . ?
C21Q C21D C21E 111.1(5) . . ?
C21F C21E C21J 116.9(6) . . ?
C21F C21E C21D 123.2(6) . . ?
C21J C21E C21D 119.8(6) . . ?
C21G C21F C21E 121.7(7) . . ?
C21H C21G C21F 120.3(7) . . ?
C21I C21H C21G 119.2(7) . . ?
C21H C21I C21J 120.1(7) . . ?
C21I C21J C21E 121.8(7) . . ?
C21L C21K C21P 117.1(6) . . ?
C21L C21K C21D 120.4(6) . . ?
C21P C21K C21D 122.5(6) . . ?
C21M C21L C21K 121.5(7) . . ?
C21N C21M C21L 119.8(8) . . ?
C21M C21N C21O 119.8(8) . . ?
C21P C21O C21N 120.0(8) . . ?
C21O C21P C21K 121.7(7) . . ?
C21V C21Q C21R 115.3(6) . . ?
C21V C21Q C21D 123.8(6) . . ?
C21R C21Q C21D 120.8(6) . . ?
C21S C21R C21Q 122.6(6) . . ?
C21T C21S C21R 119.5(6) . . ?
C21S C21T C21U 120.2(7) . . ?
C21T C21U C21V 120.1(7) . . ?
C21U C21V C21Q 122.2(6) . . ?
C21U C21V Cl2 115.5(5) . . ?
C21Q C21V Cl2 122.3(5) . . ?
O22 C22 Re2 178.5(5) . . ?
N22A C22A C22B 123.0(6) . . ?
C22C C22B C22A 119.4(6) . . ?
C22B C22C C22D 120.2(6) . . ?
C22L C22D C22C 116.5(5) . . ?
C22L C22D C22E 119.3(5) . . ?
C22C C22D C22E 124.1(6) . . ?
C22F C22E C22D 120.8(6) . . ?
C22E C22F C22G 121.6(6) . . ?
C22H C22G C22K 117.0(6) . . ?
C22H C22G C22F 124.2(6) . . ?
C22K C22G C22F 118.7(5) . . ?
C22I C22H C22G 120.2(6) . . ?
C22H C22I C22J 120.1(6) . . ?
N22B C22J C22I 121.8(6) . . ?
N22B C22K C22G 122.8(5) . . ?
N22B C22K C22L 117.0(5) . . ?
C22G C22K C22L 120.0(5) . . ?
N22A C22L C22D 123.5(5) . . ?
N22A C22L C22K 117.0(5) . . ?
C22D C22L C22K 119.4(5) . . ?
O23 C23 Re2 179.2(7) . . ?
C11C N11A C11A 104.8(4) . . ?
C11C N11A Re1 126.1(3) . . ?
C11A N11A Re1 129.0(4) . . ?
C11C N11B C11B 106.4(4) . . ?
C11C N11B C11D 124.0(4) . . ?
C11B N11B C11D 129.5(4) . . ?
C12A N12A C12L 118.0(4) . . ?
C12A N12A Re1 127.0(4) . . ?
C12L N12A Re1 115.0(3) . . ?
C12J N12B C12K 117.7(4) . . ?
C12J N12B Re1 127.1(4) . . ?
C12K N12B Re1 115.1(3) . . ?
C21C N21A C21A 104.0(5) . . ?
C21C N21A Re2 128.3(4) . . ?
C21A N21A Re2 127.5(4) . . ?
C21C N21B C21B 106.1(5) . . ?
C21C N21B C21D 123.6(5) . . ?
C21B N21B C21D 130.2(5) . . ?
C22A N22A C22L 117.3(5) . . ?
C22A N22A Re2 127.5(4) . . ?
C22L N22A Re2 115.2(3) . . ?
C22J N22B C22K 118.0(5) . . ?
C22J N22B Re2 126.9(4) . . ?
C22K N22B Re2 115.1(3) . . ?
F11 P1 F12 91.7(3) . . ?
F11 P1 F13 177.9(4) . . ?
F12 P1 F13 90.3(3) . . ?
F11 P1 F15 90.0(3) . . ?
F12 P1 F15 91.1(2) . . ?
F13 P1 F15 90.5(3) . . ?
F11 P1 F14 90.4(3) . . ?
F12 P1 F14 177.9(3) . . ?
F13 P1 F14 87.6(3) . . ?
F15 P1 F14 89.2(2) . . ?
F11 P1 F16 90.4(3) . . ?
F12 P1 F16 89.0(3) . . ?
F13 P1 F16 89.1(3) . . ?
F15 P1 F16 179.6(3) . . ?
F14 P1 F16 90.7(3) . . ?
F26 P2 F23 92.9(5) . . ?
F26 P2 F24 93.6(4) . . ?
F23 P2 F24 90.2(4) . . ?
F26 P2 F22 90.3(4) . . ?
F23 P2 F22 91.3(4) . . ?
F24 P2 F22 175.8(4) . . ?
F26 P2 F21 89.3(4) . . ?
F23 P2 F21 177.8(5) . . ?
F24 P2 F21 89.8(3) . . ?
F22 P2 F21 88.5(3) . . ?
F26 P2 F25 175.3(5) . . ?
F23 P2 F25 91.8(4) . . ?
F24 P2 F25 86.9(3) . . ?
F22 P2 F25 89.1(3) . . ?
F21 P2 F25 86.0(4) . . ?
C11 Re1 C12 86.6(2) . . ?
C11 Re1 C13 89.4(2) . . ?
C12 Re1 C13 87.1(2) . . ?
C11 Re1 N12A 92.10(19) . . ?
C12 Re1 N12A 99.93(19) . . ?
C13 Re1 N12A 172.9(2) . . ?
C11 Re1 N12B 98.66(18) . . ?
C12 Re1 N12B 173.14(19) . . ?
C13 Re1 N12B 97.3(2) . . ?
N12A Re1 N12B 75.64(15) . . ?
C11 Re1 N11A 175.48(19) . . ?
C12 Re1 N11A 92.2(2) . . ?
C13 Re1 N11A 94.9(2) . . ?
N12A Re1 N11A 83.81(15) . . ?
N12B Re1 N11A 82.21(15) . . ?
C21 Re2 C23 87.4(2) . . ?
C21 Re2 C22 86.9(2) . . ?
C23 Re2 C22 88.1(2) . . ?
C21 Re2 N21A 178.2(2) . . ?
C23 Re2 N21A 94.2(2) . . ?
C22 Re2 N21A 93.8(2) . . ?
C21 Re2 N22A 95.8(2) . . ?
C23 Re2 N22A 173.34(19) . . ?
C22 Re2 N22A 97.8(2) . . ?
N21A Re2 N22A 82.48(16) . . ?
C21 Re2 N22B 93.6(2) . . ?
C23 Re2 N22B 98.5(2) . . ?
C22 Re2 N22B 173.3(2) . . ?
N21A Re2 N22B 85.50(16) . . ?
N22A Re2 N22B 75.49(16) . . ?
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
C11 O11 1.150(6) . ?
C11 Re1 1.907(6) . ?
C11A C11B 1.347(8) . ?
C11A N11A 1.374(7) . ?
C11B N11B 1.361(7) . ?
C11C N11A 1.321(6) . ?
C11C N11B 1.353(6) . ?
C11D N11B 1.512(7) . ?
C11D C11K 1.532(8) . ?
C11D C11E 1.537(9) . ?
C11D C11Q 1.558(8) . ?
C11E C11J 1.380(8) . ?
C11E C11F 1.394(8) . ?
C11F C11G 1.376(10) . ?
C11G C11H 1.366(11) . ?
C11H C11I 1.374(10) . ?
C11I C11J 1.381(9) . ?
C11K C11L 1.387(8) . ?
C11K C11P 1.392(8) . ?
C11L C11M 1.391(8) . ?
C11M C11N 1.376(10) . ?
C11N C11O 1.356(10) . ?
C11O C11P 1.372(8) . ?
C11Q C11R 1.385(9) . ?
C11Q C11V 1.391(10) . ?
C11R C11S 1.383(10) . ?
C11S C11T 1.374(14) . ?
C11T C11U 1.348(14) . ?
C11U C11V 1.392(10) . ?
C12 O12 1.155(6) . ?
C12 Re1 1.908(6) . ?
C11V Cl1 1.754(8) . ?
C12A N12A 1.333(6) . ?
C12A C12B 1.394(7) . ?
C12B C12C 1.362(8) . ?
C12C C12D 1.402(7) . ?
C12D C12L 1.402(7) . ?
C12D C12E 1.428(8) . ?
C12E C12F 1.340(8) . ?
C12F C12G 1.435(8) . ?
C12G C12K 1.403(7) . ?
C12G C12H 1.406(8) . ?
C12H C12I 1.355(8) . ?
C12I C12J 1.399(8) . ?
C12J N12B 1.342(6) . ?
C12K N12B 1.365(6) . ?
C12K C12L 1.427(7) . ?
C12L N12A 1.365(6) . ?
C13 O13 1.137(7) . ?
C13 Re1 1.924(6) . ?
C21 O21 1.164(7) . ?
C21 Re2 1.900(6) . ?
C21A C21B 1.340(8) . ?
C21A N21A 1.384(7) . ?
C21B N21B 1.371(7) . ?
C21C N21A 1.318(6) . ?
C21C N21B 1.338(7) . ?
C21D N21B 1.505(7) . ?
C21D C21K 1.534(8) . ?
C21D C21Q 1.536(8) . ?
C21D C21E 1.551(9) . ?
C21E C21F 1.382(8) . ?
C21E C21J 1.387(8) . ?
C21F C21G 1.376(9) . ?
C21G C21H 1.376(10) . ?
C21H C21I 1.371(10) . ?
C21I C21J 1.376(9) . ?
C21K C21L 1.388(9) . ?
C21K C21P 1.390(9) . ?
C21L C21M 1.384(9) . ?
C21M C21N 1.373(11) . ?
C21N C21O 1.375(11) . ?
C21O C21P 1.374(10) . ?
C21Q C21V 1.400(8) . ?
C21Q C21R 1.404(8) . ?
C21R C21S 1.384(8) . ?
C21S C21T 1.367(9) . ?
C21T C21U 1.369(9) . ?
C21U C21V 1.381(9) . ?
C21V Cl2 1.749(7) . ?
C22 O22 1.148(7) . ?
C22 Re2 1.923(6) . ?
C22A N22A 1.332(6) . ?
C22A C22B 1.395(8) . ?
C22B C22C 1.363(9) . ?
C22C C22D 1.406(8) . ?
C22D C22L 1.402(7) . ?
C22D C22E 1.431(8) . ?
C22E C22F 1.332(9) . ?
C22F C22G 1.426(8) . ?
C22G C22H 1.397(8) . ?
C22G C22K 1.405(7) . ?
C22H C22I 1.358(9) . ?
C22I C22J 1.393(8) . ?
C22J N22B 1.341(6) . ?
C22K N22B 1.370(6) . ?
C22K C22L 1.422(7) . ?
C22L N22A 1.370(6) . ?
C23 O23 1.153(7) . ?
C23 Re2 1.919(6) . ?
N11A Re1 2.183(4) . ?
N12A Re1 2.175(4) . ?
N12B Re1 2.177(4) . ?
N21A Re2 2.177(4) . ?
N22A Re2 2.178(4) . ?
N22B Re2 2.179(4) . ?
F11 P1 1.554(5) . ?
F12 P1 1.572(5) . ?
F13 P1 1.577(5) . ?
F14 P1 1.592(5) . ?
F15 P1 1.586(4) . ?
F16 P1 1.596(4) . ?
F21 P2 1.595(6) . ?
F22 P2 1.571(5) . ?
F23 P2 1.533(6) . ?
F24 P2 1.569(5) . ?
F25 P2 1.602(6) . ?
F26 P2 1.513(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11C H11C F15 0.93 2.36 3.260(7) 163.9 1_545
C12A H12A F14 0.93 2.48 3.374(7) 161.2 1_545
C12A H12A F15 0.93 2.56 3.029(7) 111.8 1_545
C12I H12I F13 0.93 2.49 3.166(7) 129.9 .
C12J H12J F16 0.93 2.59 3.448(7) 154.4 .
C21C H21C N22B 0.93 2.57 3.053(7) 112.6 .
C21U H21U F11 0.93 2.33 3.008(9) 129.5 2_545
C22A H22A F22 0.93 2.55 3.458(9) 164.9 .
C22B H22B F21 0.93 2.51 3.208(8) 132.5 .
C22I H22I F21 0.93 2.54 3.253(9) 133.4 1_545
C22J H22J F24 0.93 2.57 3.145(9) 120.5 1_545
C22J H22J F25 0.93 2.60 3.507(9) 163.9 1_545
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
N11A C11A C11B N11B 0.3(7) . . . . ?
N11B C11D C11E C11J -19.9(8) . . . . ?
C11K C11D C11E C11J -138.6(6) . . . . ?
C11Q C11D C11E C11J 95.6(7) . . . . ?
N11B C11D C11E C11F 161.8(5) . . . . ?
C11K C11D C11E C11F 43.1(7) . . . . ?
C11Q C11D C11E C11F -82.7(7) . . . . ?
C11J C11E C11F C11G -0.8(10) . . . . ?
C11D C11E C11F C11G 177.6(6) . . . . ?
C11E C11F C11G C11H 0.8(12) . . . . ?
C11F C11G C11H C11I -0.8(13) . . . . ?
C11G C11H C11I C11J 0.8(12) . . . . ?
C11F C11E C11J C11I 0.8(9) . . . . ?
C11D C11E C11J C11I -177.5(6) . . . . ?
C11H C11I C11J C11E -0.8(11) . . . . ?
N11B C11D C11K C11L 110.7(6) . . . . ?
C11E C11D C11K C11L -130.7(6) . . . . ?
C11Q C11D C11K C11L -6.4(8) . . . . ?
N11B C11D C11K C11P -72.1(7) . . . . ?
C11E C11D C11K C11P 46.5(7) . . . . ?
C11Q C11D C11K C11P 170.8(6) . . . . ?
C11P C11K C11L C11M 1.2(10) . . . . ?
C11D C11K C11L C11M 178.5(6) . . . . ?
C11K C11L C11M C11N -0.1(11) . . . . ?
C11L C11M C11N C11O -1.0(12) . . . . ?
C11M C11N C11O C11P 0.9(12) . . . . ?
C11N C11O C11P C11K 0.2(11) . . . . ?
C11L C11K C11P C11O -1.3(10) . . . . ?
C11D C11K C11P C11O -178.6(6) . . . . ?
N11B C11D C11Q C11R 128.5(6) . . . . ?
C11K C11D C11Q C11R -112.5(6) . . . . ?
C11E C11D C11Q C11R 11.1(7) . . . . ?
N11B C11D C11Q C11V -49.0(7) . . . . ?
C11K C11D C11Q C11V 70.0(7) . . . . ?
C11E C11D C11Q C11V -166.4(6) . . . . ?
C11V C11Q C11R C11S -0.6(9) . . . . ?
C11D C11Q C11R C11S -178.3(6) . . . . ?
C11Q C11R C11S C11T -0.4(11) . . . . ?
C11R C11S C11T C11U 1.5(13) . . . . ?
C11S C11T C11U C11V -1.5(13) . . . . ?
C11R C11Q C11V C11U 0.6(9) . . . . ?
C11D C11Q C11V C11U 178.2(6) . . . . ?
C11R C11Q C11V Cl1 -179.6(5) . . . . ?
C11D C11Q C11V Cl1 -2.0(9) . . . . ?
C11T C11U C11V C11Q 0.4(11) . . . . ?
C11T C11U C11V Cl1 -179.4(6) . . . . ?
N12A C12A C12B C12C 1.1(9) . . . . ?
C12A C12B C12C C12D -0.3(9) . . . . ?
C12B C12C C12D C12L -0.5(8) . . . . ?
C12B C12C C12D C12E -177.8(6) . . . . ?
C12L C12D C12E C12F 2.8(9) . . . . ?
C12C C12D C12E C12F -180.0(6) . . . . ?
C12D C12E C12F C12G -1.2(10) . . . . ?
C12E C12F C12G C12K -0.2(9) . . . . ?
C12E C12F C12G C12H -179.6(6) . . . . ?
C12K C12G C12H C12I 0.1(9) . . . . ?
C12F C12G C12H C12I 179.5(6) . . . . ?
C12G C12H C12I C12J 0.0(10) . . . . ?
C12H C12I C12J N12B 0.4(9) . . . . ?
C12H C12G C12K N12B -0.5(8) . . . . ?
C12F C12G C12K N12B -179.9(5) . . . . ?
C12H C12G C12K C12L 179.5(5) . . . . ?
C12F C12G C12K C12L 0.0(8) . . . . ?
C12C C12D C12L N12A 0.5(8) . . . . ?
C12E C12D C12L N12A 178.0(5) . . . . ?
C12C C12D C12L C12K 179.7(5) . . . . ?
C12E C12D C12L C12K -2.9(8) . . . . ?
N12B C12K C12L N12A 0.7(7) . . . . ?
C12G C12K C12L N12A -179.3(5) . . . . ?
N12B C12K C12L C12D -178.5(5) . . . . ?
C12G C12K C12L C12D 1.5(8) . . . . ?
N21A C21A C21B N21B -0.2(8) . . . . ?
N21B C21D C21E C21F -26.0(8) . . . . ?
C21K C21D C21E C21F -146.0(6) . . . . ?
C21Q C21D C21E C21F 88.3(7) . . . . ?
N21B C21D C21E C21J 156.6(5) . . . . ?
C21K C21D C21E C21J 36.7(7) . . . . ?
C21Q C21D C21E C21J -89.0(7) . . . . ?
C21J C21E C21F C21G 0.5(10) . . . . ?
C21D C21E C21F C21G -176.9(6) . . . . ?
C21E C21F C21G C21H -0.9(12) . . . . ?
C21F C21G C21H C21I 0.8(12) . . . . ?
C21G C21H C21I C21J -0.2(12) . . . . ?
C21H C21I C21J C21E -0.1(11) . . . . ?
C21F C21E C21J C21I 0.0(10) . . . . ?
C21D C21E C21J C21I 177.5(6) . . . . ?
N21B C21D C21K C21L -66.2(8) . . . . ?
C21Q C21D C21K C21L 177.2(6) . . . . ?
C21E C21D C21K C21L 52.9(7) . . . . ?
N21B C21D C21K C21P 117.3(7) . . . . ?
C21Q C21D C21K C21P 0.7(9) . . . . ?
C21E C21D C21K C21P -123.6(7) . . . . ?
C21P C21K C21L C21M -4.2(11) . . . . ?
C21D C21K C21L C21M 179.1(6) . . . . ?
C21K C21L C21M C21N 1.1(12) . . . . ?
C21L C21M C21N C21O 2.3(13) . . . . ?
C21M C21N C21O C21P -2.5(14) . . . . ?
C21N C21O C21P C21K -0.7(13) . . . . ?
C21L C21K C21P C21O 4.0(11) . . . . ?
C21D C21K C21P C21O -179.4(7) . . . . ?
N21B C21D C21Q C21V -56.2(7) . . . . ?
C21K C21D C21Q C21V 63.6(7) . . . . ?
C21E C21D C21Q C21V -173.2(5) . . . . ?
N21B C21D C21Q C21R 120.9(6) . . . . ?
C21K C21D C21Q C21R -119.2(6) . . . . ?
C21E C21D C21Q C21R 4.0(7) . . . . ?
C21V C21Q C21R C21S 0.0(9) . . . . ?
C21D C21Q C21R C21S -177.4(6) . . . . ?
C21Q C21R C21S C21T -2.7(10) . . . . ?
C21R C21S C21T C21U 3.1(10) . . . . ?
C21S C21T C21U C21V -0.8(11) . . . . ?
C21T C21U C21V C21Q -2.0(10) . . . . ?
C21T C21U C21V Cl2 176.1(5) . . . . ?
C21R C21Q C21V C21U 2.3(9) . . . . ?
C21D C21Q C21V C21U 179.6(6) . . . . ?
C21R C21Q C21V Cl2 -175.7(5) . . . . ?
C21D C21Q C21V Cl2 1.6(9) . . . . ?
N22A C22A C22B C22C -1.4(10) . . . . ?
C22A C22B C22C C22D 1.5(10) . . . . ?
C22B C22C C22D C22L 0.7(9) . . . . ?
C22B C22C C22D C22E 178.0(6) . . . . ?
C22L C22D C22E C22F 2.8(10) . . . . ?
C22C C22D C22E C22F -174.4(6) . . . . ?
C22D C22E C22F C22G -0.7(10) . . . . ?
C22E C22F C22G C22H 174.5(7) . . . . ?
C22E C22F C22G C22K -2.9(10) . . . . ?
C22K C22G C22H C22I -0.1(9) . . . . ?
C22F C22G C22H C22I -177.6(6) . . . . ?
C22G C22H C22I C22J -1.9(10) . . . . ?
C22H C22I C22J N22B 3.4(10) . . . . ?
C22H C22G C22K N22B 0.9(8) . . . . ?
C22F C22G C22K N22B 178.5(5) . . . . ?
C22H C22G C22K C22L -173.2(5) . . . . ?
C22F C22G C22K C22L 4.4(8) . . . . ?
C22C C22D C22L N22A -3.4(8) . . . . ?
C22E C22D C22L N22A 179.2(5) . . . . ?
C22C C22D C22L C22K 176.2(5) . . . . ?
C22E C22D C22L C22K -1.2(8) . . . . ?
N22B C22K C22L N22A 2.8(7) . . . . ?
C22G C22K C22L N22A 177.2(5) . . . . ?
N22B C22K C22L C22D -176.8(5) . . . . ?
C22G C22K C22L C22D -2.4(8) . . . . ?
N11B C11C N11A C11A 0.1(6) . . . . ?
N11B C11C N11A Re1 -177.4(3) . . . . ?
C11B C11A N11A C11C -0.3(7) . . . . ?
C11B C11A N11A Re1 177.2(4) . . . . ?
N11A C11C N11B C11B 0.0(6) . . . . ?
N11A C11C N11B C11D 178.6(5) . . . . ?
C11A C11B N11B C11C -0.2(7) . . . . ?
C11A C11B N11B C11D -178.6(6) . . . . ?
C11K C11D N11B C11C -162.7(5) . . . . ?
C11E C11D N11B C11C 78.1(6) . . . . ?
C11Q C11D N11B C11C -40.7(7) . . . . ?
C11K C11D N11B C11B 15.4(8) . . . . ?
C11E C11D N11B C11B -103.7(6) . . . . ?
C11Q C11D N11B C11B 137.4(6) . . . . ?
C12B C12A N12A C12L -1.1(8) . . . . ?
C12B C12A N12A Re1 178.0(4) . . . . ?
C12D C12L N12A C12A 0.3(7) . . . . ?
C12K C12L N12A C12A -178.9(5) . . . . ?
C12D C12L N12A Re1 -178.9(4) . . . . ?
C12K C12L N12A Re1 1.9(6) . . . . ?
C12I C12J N12B C12K -0.8(8) . . . . ?
C12I C12J N12B Re1 -176.4(4) . . . . ?
C12G C12K N12B C12J 0.8(8) . . . . ?
C12L C12K N12B C12J -179.1(5) . . . . ?
C12G C12K N12B Re1 177.0(4) . . . . ?
C12L C12K N12B Re1 -3.0(6) . . . . ?
N21B C21C N21A C21A -0.9(7) . . . . ?
N21B C21C N21A Re2 -176.5(4) . . . . ?
C21B C21A N21A C21C 0.7(8) . . . . ?
C21B C21A N21A Re2 176.4(4) . . . . ?
N21A C21C N21B C21B 0.7(7) . . . . ?
N21A C21C N21B C21D 178.0(5) . . . . ?
C21A C21B N21B C21C -0.3(7) . . . . ?
C21A C21B N21B C21D -177.3(6) . . . . ?
C21K C21D N21B C21C -159.4(6) . . . . ?
C21Q C21D N21B C21C -37.3(7) . . . . ?
C21E C21D N21B C21C 81.3(7) . . . . ?
C21K C21D N21B C21B 17.1(9) . . . . ?
C21Q C21D N21B C21B 139.2(6) . . . . ?
C21E C21D N21B C21B -102.2(7) . . . . ?
C22B C22A N22A C22L -1.1(8) . . . . ?
C22B C22A N22A Re2 -177.4(4) . . . . ?
C22D C22L N22A C22A 3.6(8) . . . . ?
C22K C22L N22A C22A -176.0(5) . . . . ?
C22D C22L N22A Re2 -179.7(4) . . . . ?
C22K C22L N22A Re2 0.7(6) . . . . ?
C22I C22J N22B C22K -2.6(8) . . . . ?
C22I C22J N22B Re2 177.0(4) . . . . ?
C22G C22K N22B C22J 0.5(8) . . . . ?
C22L C22K N22B C22J 174.7(5) . . . . ?
C22G C22K N22B Re2 -179.2(4) . . . . ?
C22L C22K N22B Re2 -4.9(6) . . . . ?
