#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:17:46 +0300 (Fri, 05 May 2023) $
#$Revision: 283301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712085.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_7712085
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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2022-12-23 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                110.797(2)
_cell_angle_beta                 99.919(2)
_cell_angle_gamma                103.574(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3683(3)
_cell_length_b                   12.1500(3)
_cell_length_c                   14.2904(4)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.3670
_cell_measurement_theta_min      4.0440
_cell_volume                     1721.30(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.814
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.023
_diffrn_reflns_theta_min         3.363
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71951
_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    1.814
_exptl_crystal_description       fragment
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7486
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+0.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6540
_reflns_number_total             7486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03869b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7712084--7712085.cif.'
_cod_original_cell_volume        1721.30(8)
_cod_database_code               7712085
_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   0.291
_shelx_estimated_absorpt_t_max   0.522
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_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, -y, -z'
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
C1 C 0.5003(4) 0.2953(3) 0.6978(3) 0.0502(9) Uani 1 1 d . . . . .
C1A C 0.1671(3) 0.5088(3) 0.6806(3) 0.0478(9) Uani 1 1 d . . . . .
H1A H 0.1233 0.4560 0.7057 0.057 Uiso 1 1 calc R U . . .
C1B C 0.1307(3) 0.5979(3) 0.6616(3) 0.0431(9) Uani 1 1 d . . . . .
H1B H 0.0590 0.6187 0.6722 0.052 Uiso 1 1 calc R U . . .
C1C C 0.3072(3) 0.5956(3) 0.6228(2) 0.0310(7) Uani 1 1 d . . . . .
H1C H 0.3787 0.6155 0.6009 0.037 Uiso 1 1 calc R U . . .
C1D C 0.2256(3) 0.7595(3) 0.5923(2) 0.0291(7) Uani 1 1 d D . . . .
C1E C 0.1814(3) 0.7104(3) 0.4718(2) 0.0310(8) Uani 0.894(3) 1 d D . P A 1
C1F C 0.1458(4) 0.7892(4) 0.4293(3) 0.0421(9) Uani 0.894(3) 1 d . . P A 1
H1F H 0.1455 0.8668 0.4732 0.050 Uiso 0.894(3) 1 calc R U P A 1
C1G C 0.1109(4) 0.7522(4) 0.3221(3) 0.0494(11) Uani 0.894(3) 1 d . . P A 1
H1G H 0.0883 0.8054 0.2944 0.059 Uiso 0.894(3) 1 calc R U P A 1
C1H C 0.1097(4) 0.6358(5) 0.2559(3) 0.0508(11) Uani 0.894(3) 1 d . . P A 1
H1H H 0.0873 0.6112 0.1841 0.061 Uiso 0.894(3) 1 calc R U P A 1
C1I C 0.1417(4) 0.5578(4) 0.2973(3) 0.0446(10) Uani 0.894(3) 1 d . . P A 1
H1I H 0.1383 0.4788 0.2533 0.054 Uiso 0.894(3) 1 calc R U P A 1
C1J C 0.1789(3) 0.5955(3) 0.4043(3) 0.0361(9) Uani 0.894(3) 1 d . . P A 1
H1J H 0.2028 0.5422 0.4311 0.043 Uiso 0.894(3) 1 calc R U P A 1
C1K C 0.1356(3) 0.8266(3) 0.6375(2) 0.0332(7) Uani 1 1 d . . . . .
C1L C 0.1772(3) 0.9468(3) 0.7131(3) 0.0444(9) Uani 1 1 d . . . . .
H1L H 0.2627 0.9917 0.7372 0.053 Uiso 1 1 calc R U . . .
C1M C 0.0919(4) 1.0013(4) 0.7534(3) 0.0612(11) Uani 1 1 d . . . . .
H1M H 0.1212 1.0817 0.8055 0.073 Uiso 1 1 calc R U . . .
C1N C -0.0338(4) 0.9382(5) 0.7173(4) 0.0647(12) Uani 1 1 d . . . . .
H1N H -0.0898 0.9749 0.7458 0.078 Uiso 1 1 calc R U . . .
C1O C -0.0781(4) 0.8208(5) 0.6389(3) 0.0591(11) Uani 1 1 d . . . . .
H1O H -0.1644 0.7787 0.6131 0.071 Uiso 1 1 calc R U . . .
C1P C 0.0052(3) 0.7649(4) 0.5982(3) 0.0466(9) Uani 1 1 d . . . . .
H1P H -0.0254 0.6857 0.5442 0.056 Uiso 1 1 calc R U . . .
C1Q C 0.3654(3) 0.8414(3) 0.6355(3) 0.0332(7) Uani 1 1 d . . . . .
C1R C 0.4303(3) 0.8749(3) 0.5708(3) 0.0420(8) Uani 1 1 d . . . . .
H1R H 0.3879 0.8479 0.5009 0.050 Uiso 1 1 calc R U . . .
C1S C 0.5568(3) 0.9476(3) 0.6070(4) 0.0542(10) Uani 1 1 d . . . . .
H1S H 0.5980 0.9677 0.5615 0.065 Uiso 1 1 calc R U . . .
C1T C 0.6203(4) 0.9895(4) 0.7101(4) 0.0607(12) Uani 1 1 d . . . . .
H1T H 0.7045 1.0389 0.7349 0.073 Uiso 1 1 calc R U . . .
C1U C 0.5594(3) 0.9585(3) 0.7771(3) 0.0521(10) Uani 1 1 d . . . . .
H1U H 0.6027 0.9872 0.8470 0.063 Uiso 1 1 calc R U . . .
C1V C 0.4339(3) 0.8848(3) 0.7407(3) 0.0409(8) Uani 1 1 d D . . . .
H1V H 0.3942 0.8636 0.7865 0.049 Uiso 0.106(3) 1 calc R U P A 2
C2 C 0.4239(3) 0.3643(3) 0.5465(3) 0.0425(8) Uani 1 1 d . . . . .
C2A C 0.6371(3) 0.6221(4) 0.7461(3) 0.0465(9) Uani 1 1 d . . . . .
H2A H 0.6471 0.5814 0.6807 0.056 Uiso 1 1 calc R U . . .
C2B C 0.7228(3) 0.7371(4) 0.8119(4) 0.0616(12) Uani 1 1 d . . . . .
H2B H 0.7907 0.7708 0.7914 0.074 Uiso 1 1 calc R U . . .
C2C C 0.7092(4) 0.8008(4) 0.9051(4) 0.0623(12) Uani 1 1 d . . . . .
H2C H 0.7658 0.8795 0.9485 0.075 Uiso 1 1 calc R U . . .
C2D C 0.6094(3) 0.7480(3) 0.9366(3) 0.0487(10) Uani 1 1 d . . . . .
C2E C 0.5838(5) 0.8080(4) 1.0335(3) 0.0673(13) Uani 1 1 d . . . . .
H2E H 0.6348 0.8884 1.0786 0.081 Uiso 1 1 calc R U . . .
C2F C 0.4879(5) 0.7505(4) 1.0605(3) 0.0677(13) Uani 1 1 d . . . . .
H2F H 0.4728 0.7928 1.1232 0.081 Uiso 1 1 calc R U . . .
C2G C 0.4094(4) 0.6272(4) 0.9959(3) 0.0511(10) Uani 1 1 d . . . . .
C2H C 0.3115(5) 0.5603(5) 1.0201(4) 0.0676(13) Uani 1 1 d . . . . .
H2H H 0.2934 0.5976 1.0826 0.081 Uiso 1 1 calc R U . . .
C2I C 0.2423(4) 0.4423(5) 0.9548(4) 0.0686(13) Uani 1 1 d . . . . .
H2I H 0.1788 0.3976 0.9730 0.082 Uiso 1 1 calc R U . . .
C2J C 0.2669(4) 0.3875(4) 0.8592(3) 0.0547(10) Uani 1 1 d . . . . .
H2J H 0.2185 0.3062 0.8142 0.066 Uiso 1 1 calc R U . . .
C2K C 0.4290(3) 0.5666(3) 0.8992(3) 0.0364(8) Uani 1 1 d . . . . .
C2L C 0.5277(3) 0.6284(3) 0.8679(3) 0.0358(8) Uani 1 1 d . . . . .
C3 C 0.2531(4) 0.2377(4) 0.6114(3) 0.0580(11) Uani 1 1 d . . . . .
N1A N 0.2795(2) 0.5078(2) 0.6571(2) 0.0334(6) Uani 1 1 d . . . . .
N1B N 0.2192(2) 0.6525(2) 0.62344(19) 0.0295(6) Uani 1 1 d . . . . .
N2A N 0.5401(2) 0.5667(2) 0.7727(2) 0.0352(6) Uani 1 1 d . . . . .
N2B N 0.3579(2) 0.4486(2) 0.8305(2) 0.0361(6) Uani 1 1 d . . . . .
O1 O 0.5652(3) 0.2378(3) 0.7057(2) 0.0775(10) Uani 1 1 d . . . . .
O2 O 0.4422(3) 0.3516(3) 0.4669(2) 0.0607(7) Uani 1 1 d . . . . .
O3 O 0.1728(4) 0.1446(3) 0.5760(3) 0.1014(13) Uani 1 1 d . . . . .
Cl Cl 0.36865(10) 0.84979(10) 0.83157(8) 0.0522(4) Uani 0.894(3) 1 d D . P A 1
Re Re 0.39242(2) 0.39035(2) 0.67775(2) 0.03546(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1656(9) 0.9208(8) 0.4728(8) 0.066(3) Uani 0.106(3) 1 d D . P A 2
C4 C 0.1843(14) 0.7021(9) 0.4713(3) 0.060 Uiso 0.106(3) 1 d DG U P A 2
C5 C 0.1561(11) 0.7666(9) 0.4120(4) 0.060 Uiso 0.106(3) 1 d DG U P A 2
C6 C 0.120(3) 0.7072(13) 0.3037(4) 0.060 Uiso 0.106(3) 1 d DG U P A 2
H6 H 0.1014 0.7504 0.2640 0.072 Uiso 0.106(3) 1 calc R U P A 2
C7 C 0.113(3) 0.5834(14) 0.2548(3) 0.060 Uiso 0.106(3) 1 d G U P A 2
H7 H 0.0887 0.5436 0.1824 0.072 Uiso 0.106(3) 1 calc R U P A 2
C8 C 0.141(3) 0.5189(11) 0.3142(5) 0.060 Uiso 0.106(3) 1 d G U P A 2
H8 H 0.1358 0.4360 0.2814 0.072 Uiso 0.106(3) 1 calc R U P A 2
C9 C 0.1767(18) 0.5783(9) 0.4224(5) 0.060 Uiso 0.106(3) 1 d G U P A 2
H9 H 0.1956 0.5351 0.4621 0.072 Uiso 0.106(3) 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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 C1 Re 177.1(4) . . ?
C1B C1A N1A 109.4(3) . . ?
C1A C1B N1B 107.1(3) . . ?
N1A C1C N1B 111.5(3) . . ?
N1B C1D C1K 108.6(2) . . ?
N1B C1D C1E 110.0(2) . . ?
C1K C1D C1E 108.2(2) . . ?
N1B C1D C1Q 105.4(2) . . ?
C1K C1D C1Q 113.7(2) . . ?
C1E C1D C1Q 110.8(3) . . ?
N1B C1D C4 106.3(4) . . ?
C1K C1D C4 111.5(5) . . ?
C1Q C1D C4 110.8(6) . . ?
C1J C1E C1F 118.1(3) . . ?
C1J C1E C1D 123.9(3) . . ?
C1F C1E C1D 118.0(3) . . ?
C1G C1F C1E 120.4(4) . . ?
C1H C1G C1F 120.2(4) . . ?
C1I C1H C1G 119.4(4) . . ?
C1H C1I C1J 120.5(4) . . ?
C1E C1J C1I 121.4(4) . . ?
C1L C1K C1P 118.1(3) . . ?
C1L C1K C1D 122.9(3) . . ?
C1P C1K C1D 119.0(3) . . ?
C1K C1L C1M 120.4(4) . . ?
C1N C1M C1L 120.6(4) . . ?
C1M C1N C1O 120.2(4) . . ?
C1N C1O C1P 120.0(4) . . ?
C1O C1P C1K 120.5(4) . . ?
C1R C1Q C1V 116.7(3) . . ?
C1R C1Q C1D 120.8(3) . . ?
C1V C1Q C1D 122.6(3) . . ?
C1Q C1R C1S 122.2(4) . . ?
C1T C1S C1R 119.6(4) . . ?
C1S C1T C1U 120.1(4) . . ?
C1T C1U C1V 120.3(4) . . ?
C1U C1V C1Q 121.1(4) . . ?
C1U C1V Cl 116.0(3) . . ?
C1Q C1V Cl 122.8(3) . . ?
O2 C2 Re 178.0(3) . . ?
N2A C2A C2B 122.5(4) . . ?
C2C C2B C2A 120.6(4) . . ?
C2B C2C C2D 119.3(4) . . ?
C2C C2D C2L 117.6(4) . . ?
C2C C2D C2E 124.4(4) . . ?
C2L C2D C2E 118.1(4) . . ?
C2F C2E C2D 121.4(4) . . ?
C2E C2F C2G 121.6(4) . . ?
C2H C2G C2K 116.4(4) . . ?
C2H C2G C2F 124.9(4) . . ?
C2K C2G C2F 118.7(4) . . ?
C2I C2H C2G 121.2(4) . . ?
C2H C2I C2J 119.3(4) . . ?
N2B C2J C2I 122.1(4) . . ?
N2B C2K C2G 123.5(3) . . ?
N2B C2K C2L 116.3(3) . . ?
C2G C2K C2L 120.2(3) . . ?
N2A C2L C2D 122.6(3) . . ?
N2A C2L C2K 117.6(3) . . ?
C2D C2L C2K 119.8(3) . . ?
O3 C3 Re 176.1(4) . . ?
C1C N1A C1A 105.4(3) . . ?
C1C N1A Re 127.1(2) . . ?
C1A N1A Re 127.4(2) . . ?
C1C N1B C1B 106.5(3) . . ?
C1C N1B C1D 124.4(3) . . ?
C1B N1B C1D 129.0(3) . . ?
C2A N2A C2L 117.4(3) . . ?
C2A N2A Re 127.7(2) . . ?
C2L N2A Re 114.9(2) . . ?
C2J N2B C2K 117.5(3) . . ?
C2J N2B Re 127.3(3) . . ?
C2K N2B Re 114.7(2) . . ?
C2 Re C3 89.32(17) . . ?
C2 Re C1 88.51(15) . . ?
C3 Re C1 88.30(17) . . ?
C2 Re N2A 98.92(13) . . ?
C3 Re N2A 171.68(14) . . ?
C1 Re N2A 93.01(13) . . ?
C2 Re N2B 171.30(12) . . ?
C3 Re N2B 96.33(15) . . ?
C1 Re N2B 98.23(13) . . ?
N2A Re N2B 75.35(10) . . ?
C2 Re N1A 90.70(12) . . ?
C3 Re N1A 94.97(14) . . ?
C1 Re N1A 176.63(13) . . ?
N2A Re N1A 83.88(9) . . ?
N2B Re N1A 82.25(10) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C1D 124.2(4) . . ?
C9 C4 C1D 115.8(4) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Cl1 120.0 . . ?
C4 C5 Cl1 120.0 . . ?
C5 C6 C7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C4 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
C1 O1 1.147(4) . ?
C1 Re 1.923(4) . ?
C1A C1B 1.340(5) . ?
C1A N1A 1.377(4) . ?
C1B N1B 1.371(4) . ?
C1C N1A 1.321(4) . ?
C1C N1B 1.343(4) . ?
C1D N1B 1.507(4) . ?
C1D C1K 1.540(4) . ?
C1D C1E 1.551(4) . ?
C1D C1Q 1.543(4) . ?
C1D C4 1.551(4) . ?
C1E C1J 1.377(5) . ?
C1E C1F 1.399(5) . ?
C1F C1G 1.387(5) . ?
C1G C1H 1.389(6) . ?
C1H C1I 1.366(6) . ?
C1I C1J 1.384(5) . ?
C1K C1L 1.380(4) . ?
C1K C1P 1.402(4) . ?
C1L C1M 1.390(5) . ?
C1M C1N 1.359(6) . ?
C1N C1O 1.370(6) . ?
C1O C1P 1.382(5) . ?
C1Q C1R 1.388(5) . ?
C1Q C1V 1.409(5) . ?
C1R C1S 1.392(5) . ?
C1S C1T 1.371(6) . ?
C1T C1U 1.378(6) . ?
C1U C1V 1.386(5) . ?
C1V Cl 1.730(4) . ?
C2 O2 1.154(4) . ?
C2 Re 1.900(4) . ?
C2A N2A 1.339(4) . ?
C2A C2B 1.377(5) . ?
C2B C2C 1.339(6) . ?
C2C C2D 1.393(6) . ?
C2D C2L 1.406(5) . ?
C2D C2E 1.433(6) . ?
C2E C2F 1.344(6) . ?
C2F C2G 1.414(6) . ?
C2G C2H 1.388(6) . ?
C2G C2K 1.400(5) . ?
C2H C2I 1.346(6) . ?
C2I C2J 1.401(6) . ?
C2J N2B 1.337(4) . ?
C2K N2B 1.363(4) . ?
C2K C2L 1.429(5) . ?
C2L N2A 1.350(4) . ?
C3 O3 1.149(4) . ?
C3 Re 1.924(4) . ?
N1A Re 2.190(3) . ?
N2A Re 2.171(3) . ?
N2B Re 2.179(3) . ?
Cl1 C5 1.730(4) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
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
C1C H1C O2 0.93 2.41 3.340(4) 174.9 2_666
C2A H2A O2 0.93 2.65 3.172(5) 116.3 2_666
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
N1A C1A C1B N1B 1.3(4) . . . . ?
N1B C1D C1E C1J -20.4(4) . . . . ?
C1K C1D C1E C1J -138.9(3) . . . . ?
C1Q C1D C1E C1J 95.8(4) . . . . ?
N1B C1D C1E C1F 161.7(3) . . . . ?
C1K C1D C1E C1F 43.2(4) . . . . ?
C1Q C1D C1E C1F -82.1(4) . . . . ?
C1J C1E C1F C1G -0.9(5) . . . . ?
C1D C1E C1F C1G 177.1(3) . . . . ?
C1E C1F C1G C1H 0.8(6) . . . . ?
C1F C1G C1H C1I 0.7(6) . . . . ?
C1G C1H C1I C1J -2.1(6) . . . . ?
C1F C1E C1J C1I -0.4(5) . . . . ?
C1D C1E C1J C1I -178.3(3) . . . . ?
C1H C1I C1J C1E 1.9(6) . . . . ?
N1B C1D C1K C1L 114.3(3) . . . . ?
C1E C1D C1K C1L -126.3(3) . . . . ?
C1Q C1D C1K C1L -2.7(4) . . . . ?
C4 C1D C1K C1L -128.9(6) . . . . ?
N1B C1D C1K C1P -67.9(4) . . . . ?
C1E C1D C1K C1P 51.5(4) . . . . ?
C1Q C1D C1K C1P 175.0(3) . . . . ?
C4 C1D C1K C1P 48.9(6) . . . . ?
C1P C1K C1L C1M 4.2(5) . . . . ?
C1D C1K C1L C1M -178.0(3) . . . . ?
C1K C1L C1M C1N -1.6(6) . . . . ?
C1L C1M C1N C1O -1.4(7) . . . . ?
C1M C1N C1O C1P 1.7(7) . . . . ?
C1N C1O C1P C1K 1.0(6) . . . . ?
C1L C1K C1P C1O -3.9(5) . . . . ?
C1D C1K C1P C1O 178.2(3) . . . . ?
N1B C1D C1Q C1R 126.8(3) . . . . ?
C1K C1D C1Q C1R -114.4(3) . . . . ?
C1E C1D C1Q C1R 7.7(4) . . . . ?
C4 C1D C1Q C1R 12.1(5) . . . . ?
N1B C1D C1Q C1V -52.6(4) . . . . ?
C1K C1D C1Q C1V 66.2(4) . . . . ?
C1E C1D C1Q C1V -171.6(3) . . . . ?
C4 C1D C1Q C1V -167.2(5) . . . . ?
C1V C1Q C1R C1S 0.0(5) . . . . ?
C1D C1Q C1R C1S -179.4(3) . . . . ?
C1Q C1R C1S C1T -0.8(5) . . . . ?
C1R C1S C1T C1U 0.7(6) . . . . ?
C1S C1T C1U C1V 0.1(6) . . . . ?
C1T C1U C1V C1Q -0.9(5) . . . . ?
C1T C1U C1V Cl 178.8(3) . . . . ?
C1R C1Q C1V C1U 0.8(5) . . . . ?
C1D C1Q C1V C1U -179.8(3) . . . . ?
C1R C1Q C1V Cl -178.9(2) . . . . ?
C1D C1Q C1V Cl 0.5(4) . . . . ?
N2A C2A C2B C2C -2.5(6) . . . . ?
C2A C2B C2C C2D 1.9(6) . . . . ?
C2B C2C C2D C2L 0.5(5) . . . . ?
C2B C2C C2D C2E -178.8(4) . . . . ?
C2C C2D C2E C2F -178.1(4) . . . . ?
C2L C2D C2E C2F 2.6(6) . . . . ?
C2D C2E C2F C2G 1.5(6) . . . . ?
C2E C2F C2G C2H 177.6(4) . . . . ?
C2E C2F C2G C2K -3.2(6) . . . . ?
C2K C2G C2H C2I 1.8(6) . . . . ?
C2F C2G C2H C2I -178.9(4) . . . . ?
C2G C2H C2I C2J -2.1(7) . . . . ?
C2H C2I C2J N2B 0.4(6) . . . . ?
C2H C2G C2K N2B 0.1(5) . . . . ?
C2F C2G C2K N2B -179.2(3) . . . . ?
C2H C2G C2K C2L -179.9(3) . . . . ?
C2F C2G C2K C2L 0.8(5) . . . . ?
C2C C2D C2L N2A -2.6(5) . . . . ?
C2E C2D C2L N2A 176.7(3) . . . . ?
C2C C2D C2L C2K 175.8(3) . . . . ?
C2E C2D C2L C2K -4.9(5) . . . . ?
N2B C2K C2L N2A 1.7(4) . . . . ?
C2G C2K C2L N2A -178.3(3) . . . . ?
N2B C2K C2L C2D -176.7(3) . . . . ?
C2G C2K C2L C2D 3.3(5) . . . . ?
N1B C1C N1A C1A 0.2(4) . . . . ?
N1B C1C N1A Re -177.70(18) . . . . ?
C1B C1A N1A C1C -0.9(4) . . . . ?
C1B C1A N1A Re 177.0(2) . . . . ?
N1A C1C N1B C1B 0.6(4) . . . . ?
N1A C1C N1B C1D 177.9(3) . . . . ?
C1A C1B N1B C1C -1.1(4) . . . . ?
C1A C1B N1B C1D -178.3(3) . . . . ?
C1K C1D N1B C1C -161.0(3) . . . . ?
C1E C1D N1B C1C 80.7(3) . . . . ?
C1Q C1D N1B C1C -38.8(4) . . . . ?
C4 C1D N1B C1C 78.9(7) . . . . ?
C1K C1D N1B C1B 15.6(4) . . . . ?
C1E C1D N1B C1B -102.6(4) . . . . ?
C1Q C1D N1B C1B 137.8(3) . . . . ?
C4 C1D N1B C1B -104.5(7) . . . . ?
C2B C2A N2A C2L 0.4(5) . . . . ?
C2B C2A N2A Re 177.4(3) . . . . ?
C2D C2L N2A C2A 2.1(5) . . . . ?
C2K C2L N2A C2A -176.3(3) . . . . ?
C2D C2L N2A Re -175.2(2) . . . . ?
C2K C2L N2A Re 6.4(3) . . . . ?
C2I C2J N2B C2K 1.4(5) . . . . ?
C2I C2J N2B Re -170.3(3) . . . . ?
C2G C2K N2B C2J -1.7(5) . . . . ?
C2L C2K N2B C2J 178.3(3) . . . . ?
C2G C2K N2B Re 171.1(3) . . . . ?
C2L C2K N2B Re -8.9(3) . . . . ?
N1B C1D C4 C5 168.1(9) . . . . ?
C1K C1D C4 C5 50.0(12) . . . . ?
C1Q C1D C4 C5 -77.8(11) . . . . ?
N1B C1D C4 C9 -12.0(6) . . . . ?
C1K C1D C4 C9 -130.2(5) . . . . ?
C1Q C1D C4 C9 102.0(5) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C1D C4 C5 C6 179.8(15) . . . . ?
C9 C4 C5 Cl1 180.0 . . . . ?
C1D C4 C5 Cl1 -0.2(15) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
Cl1 C5 C6 C7 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C1D C4 C9 C8 -179.8(14) . . . . ?
