#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:17:00 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294520 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/89/7248963.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_7248963
loop_
_publ_author_name
'Prętka, Dominika'
'Marcinkowski, Dawid'
'Siwiak, Agnieszka'
'Kubicki, Maciej'
'Consiglio, Giuseppe'
'Patroniak, Violetta'
'Gorczyński, Adam'
_publ_section_title
;
 Crystal engineering of monometallic lanthanide(iii) supramolecular
 systems within the N3-tridentate hydrazone Schiff-base ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4167
_journal_page_last               4180
_journal_paper_doi               10.1039/D4CE00450G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C26 H29 F6 Ho N11 O6 S2, C F3 O3 S'
_chemical_formula_sum            'C27 H29 F9 Ho N11 O9 S3'
_chemical_formula_weight         1083.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-06 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.760(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7750(7)
_cell_length_b                   10.2574(2)
_cell_length_c                   21.0038(6)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.0050
_cell_measurement_theta_min      3.5630
_cell_volume                     3960.1(2)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14768
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.867
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.967
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+3.4842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6291
_reflns_number_total             6967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           09
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248963
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ho1 Ho 0.77340(2) 0.51318(3) 0.58976(2) 0.02259(12) Uani 1 1 d . . . . .
N1A N 0.8417(3) 0.6941(5) 0.5447(2) 0.0243(11) Uani 1 1 d . . . . .
C2A C 0.9011(4) 0.7490(7) 0.5818(3) 0.0357(17) Uani 1 1 d . . . . .
H2A H 0.9152 0.7215 0.6258 0.043 Uiso 1 1 calc R U . . .
C3A C 0.9421(5) 0.8416(10) 0.5599(4) 0.067(3) Uani 1 1 d . . . . .
H3A H 0.9849 0.8745 0.5874 0.080 Uiso 1 1 calc R U . . .
C4A C 0.9204(7) 0.8870(13) 0.4967(5) 0.107(5) Uani 1 1 d . . . . .
H4A H 0.9468 0.9543 0.4807 0.128 Uiso 1 1 calc R U . . .
C5A C 0.8596(5) 0.8324(9) 0.4574(4) 0.060(3) Uani 1 1 d . . . . .
H5A H 0.8441 0.8603 0.4136 0.072 Uiso 1 1 calc R U . . .
C6A C 0.8218(3) 0.7372(6) 0.4827(3) 0.0242(13) Uani 1 1 d . . . . .
N7A N 0.7596(3) 0.6853(5) 0.4458(2) 0.0275(12) Uani 1 1 d . . . . .
C71A C 0.7387(4) 0.7024(8) 0.3758(3) 0.0411(19) Uani 1 1 d . . . . .
H71A H 0.6930 0.7514 0.3653 0.062 Uiso 1 1 calc R U . . .
H71B H 0.7322 0.6169 0.3547 0.062 Uiso 1 1 calc R U . . .
H71C H 0.7769 0.7506 0.3602 0.062 Uiso 1 1 calc R U . . .
N8A N 0.7208(3) 0.6032(5) 0.4767(2) 0.0228(11) Uani 1 1 d . . . . .
C9A C 0.6605(3) 0.5562(6) 0.4457(3) 0.0244(13) Uani 1 1 d . . . . .
H9A H 0.6410 0.5787 0.4017 0.029 Uiso 1 1 calc R U . . .
C10A C 0.6239(4) 0.4676(6) 0.4811(3) 0.0271(14) Uani 1 1 d . . . . .
N11A N 0.5613(3) 0.4034(5) 0.4574(3) 0.0305(13) Uani 1 1 d . . . . .
C11A C 0.5185(4) 0.4101(7) 0.3907(4) 0.0421(18) Uani 1 1 d . . . . .
H11A H 0.5133 0.5013 0.3767 0.063 Uiso 1 1 calc R U . . .
H11B H 0.4703 0.3722 0.3893 0.063 Uiso 1 1 calc R U . . .
H11C H 0.5434 0.3611 0.3616 0.063 Uiso 1 1 calc R U . . .
C12A C 0.5473(4) 0.3267(7) 0.5065(4) 0.0386(17) Uani 1 1 d . . . . .
H12A H 0.5065 0.2712 0.5048 0.046 Uiso 1 1 calc R U . . .
C13A C 0.6022(4) 0.3445(7) 0.5577(4) 0.0355(16) Uani 1 1 d . . . . .
H13A H 0.6067 0.3022 0.5985 0.043 Uiso 1 1 calc R U . . .
N14A N 0.6510(3) 0.4326(5) 0.5425(2) 0.0282(12) Uani 1 1 d . . . . .
N1B N 0.7796(3) 0.3008(5) 0.6511(3) 0.0296(13) Uani 1 1 d . . . . .
C2B C 0.8217(4) 0.2025(7) 0.6366(3) 0.0350(16) Uani 1 1 d . . . . .
H2B H 0.8446 0.2137 0.6006 0.042 Uiso 1 1 calc R U . . .
C3B C 0.8333(4) 0.0877(7) 0.6707(3) 0.0351(16) Uani 1 1 d . . . . .
H3B H 0.8624 0.0203 0.6582 0.042 Uiso 1 1 calc R U . . .
C4B C 0.8009(4) 0.0738(7) 0.7241(4) 0.0396(18) Uani 1 1 d . . . . .
H4B H 0.8086 -0.0034 0.7495 0.048 Uiso 1 1 calc R U . . .
C5B C 0.7580(4) 0.1702(7) 0.7401(4) 0.0360(17) Uani 1 1 d . . . . .
H5B H 0.7368 0.1620 0.7773 0.043 Uiso 1 1 calc R U . . .
C6B C 0.7456(4) 0.2830(6) 0.7007(3) 0.0273(14) Uani 1 1 d . . . . .
N7B N 0.6998(3) 0.3805(5) 0.7129(3) 0.0317(13) Uani 1 1 d . . . . .
C71B C 0.6539(5) 0.3726(7) 0.7611(4) 0.046(2) Uani 1 1 d . . . . .
H71D H 0.6739 0.4285 0.7982 0.070 Uiso 1 1 calc R U . . .
H71E H 0.6523 0.2822 0.7759 0.070 Uiso 1 1 calc R U . . .
H71F H 0.6045 0.4016 0.7415 0.070 Uiso 1 1 calc R U . . .
N8B N 0.7009(3) 0.4933(5) 0.6799(3) 0.0279(13) Uani 1 1 d . . . . .
C9B C 0.6671(3) 0.5940(6) 0.6942(3) 0.0278(14) Uani 1 1 d . . . . .
H9B H 0.6408 0.5933 0.7283 0.033 Uiso 1 1 calc R U . . .
C10B C 0.6715(3) 0.7071(6) 0.6559(3) 0.0256(14) Uani 1 1 d . . . . .
N11B N 0.6437(3) 0.8273(5) 0.6655(3) 0.0253(12) Uani 1 1 d . . . . .
C11B C 0.6085(4) 0.8630(7) 0.7192(3) 0.0367(17) Uani 1 1 d . . . . .
H11D H 0.5615 0.8184 0.7139 0.055 Uiso 1 1 calc R U . . .
H11E H 0.6009 0.9575 0.7190 0.055 Uiso 1 1 calc R U . . .
H11F H 0.6396 0.8369 0.7605 0.055 Uiso 1 1 calc R U . . .
C12B C 0.6583(4) 0.9068(6) 0.6170(3) 0.0305(15) Uani 1 1 d . . . . .
H12B H 0.6455 0.9961 0.6103 0.037 Uiso 1 1 calc R U . . .
C13B C 0.6943(4) 0.8328(6) 0.5808(3) 0.0296(15) Uani 1 1 d . . . . .
H13B H 0.7110 0.8631 0.5436 0.035 Uiso 1 1 calc R U . . .
N14B N 0.7038(3) 0.7086(5) 0.6045(2) 0.0258(12) Uani 1 1 d . . . . .
S1C S 0.86027(9) 0.64002(16) 0.75388(8) 0.0299(4) Uani 1 1 d . . . . .
O11C O 0.8417(2) 0.5986(5) 0.6867(2) 0.0315(11) Uani 1 1 d . . . . .
O12C O 0.8671(4) 0.7755(5) 0.7617(3) 0.078(2) Uani 1 1 d . . . . .
O13C O 0.8212(3) 0.5735(7) 0.7959(2) 0.0577(16) Uani 1 1 d . . . . .
C1C C 0.9532(5) 0.5816(12) 0.7790(4) 0.063(3) Uani 1 1 d . . . . .
F11C F 0.9949(3) 0.6334(9) 0.7421(3) 0.106(3) Uani 1 1 d . . . . .
F12C F 0.9561(4) 0.4541(7) 0.7744(3) 0.108(3) Uani 1 1 d . . . . .
F13C F 0.9796(3) 0.6150(7) 0.8408(2) 0.0772(18) Uani 1 1 d . . . . .
S1D S 0.81291(18) 0.3181(2) 0.45351(12) 0.0709(8) Uani 1 1 d . . . . .
O11D O 0.7896(3) 0.3645(5) 0.5102(2) 0.0377(12) Uani 1 1 d . . . . .
O12D O 0.8899(4) 0.2321(12) 0.4767(4) 0.127(4) Uani 1 1 d . . . . .
O13D O 0.8138(5) 0.3998(7) 0.4044(4) 0.096(3) Uani 1 1 d . . . . .
C1D C 0.7594(8) 0.1832(13) 0.4342(6) 0.090(4) Uani 1 1 d . U . . .
F11D F 0.6935(5) 0.2450(10) 0.4099(4) 0.165(5) Uani 1 1 d . . . . .
F12D F 0.7845(7) 0.1141(7) 0.3878(4) 0.183(5) Uani 1 1 d . . . . .
F13D F 0.7612(5) 0.0986(6) 0.4806(4) 0.119(3) Uani 1 1 d . . . . .
N1E N 0.9068(3) 0.4507(6) 0.6041(3) 0.0362(14) Uani 1 1 d . . . . .
C2E C 0.9660(5) 0.4387(8) 0.6045(4) 0.0462(19) Uani 1 1 d . . . . .
C3E C 1.0431(5) 0.4301(15) 0.6054(7) 0.109(5) Uani 1 1 d . . . . .
H3E1 H 1.0508 0.3818 0.5671 0.164 Uiso 1 1 calc R U . . .
H3E2 H 1.0675 0.3847 0.6449 0.164 Uiso 1 1 calc R U . . .
H3E3 H 1.0634 0.5181 0.6049 0.164 Uiso 1 1 calc R U . . .
S1F S 0.51404(9) -0.15533(15) 0.33315(8) 0.0292(4) Uani 1 1 d . . . . .
O11F O 0.5474(3) -0.2794(5) 0.3525(3) 0.0444(13) Uani 1 1 d . . . . .
O12F O 0.4391(3) -0.1459(4) 0.3376(3) 0.0384(12) Uani 1 1 d . . . . .
O13F O 0.5324(3) -0.0999(5) 0.2756(2) 0.0414(12) Uani 1 1 d . . . . .
C1F C 0.5597(4) -0.0462(8) 0.3970(4) 0.0409(18) Uani 1 1 d . . . . .
F11F F 0.5470(3) -0.0788(6) 0.4548(2) 0.0746(17) Uani 1 1 d . . . . .
F12F F 0.5390(3) 0.0766(4) 0.3857(3) 0.0618(14) Uani 1 1 d . . . . .
F13F F 0.6313(3) -0.0493(5) 0.4025(3) 0.0588(13) 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'
S S 0.1246 0.1234 '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'
Ho Ho -0.2175 4.6783 '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
O11D Ho1 O11C 137.74(17) . . ?
O11D Ho1 N14B 141.18(16) . . ?
O11C Ho1 N14B 78.19(17) . . ?
O11D Ho1 N14A 74.79(18) . . ?
O11C Ho1 N14A 141.16(17) . . ?
N14B Ho1 N14A 81.17(18) . . ?
O11D Ho1 N1B 78.56(17) . . ?
O11C Ho1 N1B 85.35(17) . . ?
N14B Ho1 N1B 127.80(17) . . ?
N14A Ho1 N1B 81.83(18) . . ?
O11D Ho1 N1E 69.54(19) . . ?
O11C Ho1 N1E 68.89(18) . . ?
N14B Ho1 N1E 136.90(19) . . ?
N14A Ho1 N1E 141.4(2) . . ?
N1B Ho1 N1E 77.26(19) . . ?
O11D Ho1 N1A 93.50(17) . . ?
O11C Ho1 N1A 79.79(16) . . ?
N14B Ho1 N1A 76.87(17) . . ?
N14A Ho1 N1A 126.60(17) . . ?
N1B Ho1 N1A 147.73(17) . . ?
N1E Ho1 N1A 70.70(18) . . ?
O11D Ho1 N8A 69.60(16) . . ?
O11C Ho1 N8A 135.45(17) . . ?
N14B Ho1 N8A 72.92(16) . . ?
N14A Ho1 N8A 65.94(17) . . ?
N1B Ho1 N8A 139.20(17) . . ?
N1E Ho1 N8A 112.76(18) . . ?
N1A Ho1 N8A 61.23(16) . . ?
O11D Ho1 N8B 130.31(17) . . ?
O11C Ho1 N8B 70.48(16) . . ?
N14B Ho1 N8B 65.95(17) . . ?
N14A Ho1 N8B 71.13(17) . . ?
N1B Ho1 N8B 61.86(17) . . ?
N1E Ho1 N8B 123.51(19) . . ?
N1A Ho1 N8B 135.95(16) . . ?
N8A Ho1 N8B 123.71(17) . . ?
C2A N1A C6A 117.0(5) . . ?
C2A N1A Ho1 120.6(4) . . ?
C6A N1A Ho1 122.3(4) . . ?
N1A C2A C3A 123.7(7) . . ?
N1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C2A C3A C4A 118.8(8) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 118.7(8) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
C6A C5A C4A 119.0(7) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
N1A C6A C5A 122.7(6) . . ?
N1A C6A N7A 117.0(5) . . ?
C5A C6A N7A 120.2(6) . . ?
N8A N7A C6A 116.5(5) . . ?
N8A N7A C71A 119.8(5) . . ?
C6A N7A C71A 123.3(5) . . ?
N7A C71A H71A 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
N7A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C9A N8A N7A 119.6(5) . . ?
C9A N8A Ho1 118.1(4) . . ?
N7A N8A Ho1 121.6(4) . . ?
N8A C9A C10A 116.2(6) . . ?
N8A C9A H9A 121.9 . . ?
C10A C9A H9A 121.9 . . ?
N14A C10A N11A 111.0(6) . . ?
N14A C10A C9A 122.8(6) . . ?
N11A C10A C9A 126.1(6) . . ?
C10A N11A C12A 106.7(6) . . ?
C10A N11A C11A 126.6(6) . . ?
C12A N11A C11A 126.6(6) . . ?
N11A C11A H11A 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N11A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A N11A 107.0(6) . . ?
C13A C12A H12A 126.5 . . ?
N11A C12A H12A 126.5 . . ?
C12A C13A N14A 110.2(6) . . ?
C12A C13A H13A 124.9 . . ?
N14A C13A H13A 124.9 . . ?
C10A N14A C13A 105.1(6) . . ?
C10A N14A Ho1 116.2(4) . . ?
C13A N14A Ho1 138.0(5) . . ?
C6B N1B C2B 117.8(6) . . ?
C6B N1B Ho1 122.4(4) . . ?
C2B N1B Ho1 119.8(5) . . ?
N1B C2B C3B 124.0(7) . . ?
N1B C2B H2B 118.0 . . ?
C3B C2B H2B 118.0 . . ?
C2B C3B C4B 117.4(7) . . ?
C2B C3B H3B 121.3 . . ?
C4B C3B H3B 121.3 . . ?
C5B C4B C3B 120.3(7) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 119.0(7) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
N1B C6B N7B 117.4(6) . . ?
N1B C6B C5B 121.2(6) . . ?
N7B C6B C5B 121.4(6) . . ?
N8B N7B C6B 116.8(5) . . ?
N8B N7B C71B 118.5(5) . . ?
C6B N7B C71B 124.6(6) . . ?
N7B C71B H71D 109.5 . . ?
N7B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
N7B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C9B N8B N7B 120.7(6) . . ?
C9B N8B Ho1 118.3(4) . . ?
N7B N8B Ho1 121.0(4) . . ?
N8B C9B C10B 116.0(6) . . ?
N8B C9B H9B 122.0 . . ?
C10B C9B H9B 122.0 . . ?
N14B C10B N11B 110.9(6) . . ?
N14B C10B C9B 123.4(6) . . ?
N11B C10B C9B 125.7(6) . . ?
C10B N11B C12B 106.5(5) . . ?
C10B N11B C11B 125.7(5) . . ?
C12B N11B C11B 127.7(5) . . ?
N11B C11B H11D 109.5 . . ?
N11B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N11B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B N11B 106.5(6) . . ?
C13B C12B H12B 126.8 . . ?
N11B C12B H12B 126.8 . . ?
C12B C13B N14B 111.2(6) . . ?
C12B C13B H13B 124.4 . . ?
N14B C13B H13B 124.4 . . ?
C10B N14B C13B 104.9(5) . . ?
C10B N14B Ho1 115.7(4) . . ?
C13B N14B Ho1 138.6(4) . . ?
O12C S1C O13C 116.5(5) . . ?
O12C S1C O11C 113.8(4) . . ?
O13C S1C O11C 114.2(3) . . ?
O12C S1C C1C 103.5(5) . . ?
O13C S1C C1C 104.3(4) . . ?
O11C S1C C1C 102.3(3) . . ?
S1C O11C Ho1 159.7(3) . . ?
F12C C1C F11C 108.7(8) . . ?
F12C C1C F13C 108.2(8) . . ?
F11C C1C F13C 108.7(9) . . ?
F12C C1C S1C 111.0(7) . . ?
F11C C1C S1C 110.3(7) . . ?
F13C C1C S1C 109.9(6) . . ?
O13D S1D O11D 119.3(4) . . ?
O13D S1D C1D 115.1(6) . . ?
O11D S1D C1D 101.6(5) . . ?
O13D S1D O12D 114.2(6) . . ?
O11D S1D O12D 109.0(4) . . ?
C1D S1D O12D 94.2(6) . . ?
S1D O11D Ho1 157.2(3) . . ?
F13D C1D F12D 103.2(11) . . ?
F13D C1D F11D 117.7(12) . . ?
F12D C1D F11D 112.7(10) . . ?
F13D C1D S1D 116.0(9) . . ?
F12D C1D S1D 108.6(10) . . ?
F11D C1D S1D 98.9(9) . . ?
C2E N1E Ho1 169.5(6) . . ?
N1E C2E C3E 177.1(11) . . ?
C2E C3E H3E1 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
O12F S1F O11F 114.7(3) . . ?
O12F S1F O13F 115.8(3) . . ?
O11F S1F O13F 114.9(3) . . ?
O12F S1F C1F 103.4(3) . . ?
O11F S1F C1F 102.9(4) . . ?
O13F S1F C1F 102.6(3) . . ?
F12F C1F F13F 107.1(6) . . ?
F12F C1F F11F 107.6(7) . . ?
F13F C1F F11F 106.5(7) . . ?
F12F C1F S1F 112.0(5) . . ?
F13F C1F S1F 111.5(5) . . ?
F11F C1F S1F 111.9(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
Ho1 O11D 2.328(5) . ?
Ho1 O11C 2.343(4) . ?
Ho1 N14B 2.447(5) . ?
Ho1 N14A 2.453(5) . ?
Ho1 N1B 2.521(5) . ?
Ho1 N1E 2.543(6) . ?
Ho1 N1A 2.546(5) . ?
Ho1 N8A 2.551(5) . ?
Ho1 N8B 2.555(6) . ?
N1A C2A 1.347(8) . ?
N1A C6A 1.353(8) . ?
C2A C3A 1.361(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(13) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.375(9) . ?
C5A H5A 0.9500 . ?
C6A N7A 1.371(8) . ?
N7A N8A 1.363(7) . ?
N7A C71A 1.452(8) . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
N8A C9A 1.280(8) . ?
C9A C10A 1.435(9) . ?
C9A H9A 0.9500 . ?
C10A N14A 1.335(8) . ?
C10A N11A 1.351(8) . ?
N11A C12A 1.366(9) . ?
N11A C11A 1.467(9) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.341(10) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.370(8) . ?
C13A H13A 0.9500 . ?
N1B C6B 1.341(8) . ?
N1B C2B 1.353(8) . ?
C2B C3B 1.373(10) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.388(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.360(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.414(9) . ?
C5B H5B 0.9500 . ?
C6B N7B 1.377(9) . ?
N7B N8B 1.351(7) . ?
N7B C71B 1.460(9) . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
N8B C9B 1.280(8) . ?
C9B C10B 1.423(9) . ?
C9B H9B 0.9500 . ?
C10B N14B 1.341(8) . ?
C10B N11B 1.370(8) . ?
N11B C12B 1.376(8) . ?
N11B C11B 1.463(8) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.349(9) . ?
C12B H12B 0.9500 . ?
C13B N14B 1.367(8) . ?
C13B H13B 0.9500 . ?
S1C O12C 1.402(6) . ?
S1C O13C 1.431(6) . ?
S1C O11C 1.448(5) . ?
S1C C1C 1.819(9) . ?
C1C F12C 1.314(14) . ?
C1C F11C 1.320(11) . ?
C1C F13C 1.337(9) . ?
S1D O13D 1.333(7) . ?
S1D O11D 1.430(5) . ?
S1D C1D 1.710(14) . ?
S1D O12D 1.679(9) . ?
C1D F13D 1.300(14) . ?
C1D F12D 1.364(14) . ?
C1D F11D 1.390(15) . ?
N1E C2E 1.118(9) . ?
C2E C3E 1.447(12) . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
S1F O12F 1.433(5) . ?
S1F O11F 1.440(5) . ?
S1F O13F 1.440(5) . ?
S1F C1F 1.822(8) . ?
C1F F12F 1.326(9) . ?
C1F F13F 1.324(9) . ?
C1F F11F 1.328(8) . ?
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
C6A N1A C2A C3A -1.6(11) . . . . ?
Ho1 N1A C2A C3A 176.8(7) . . . . ?
N1A C2A C3A C4A 2.9(16) . . . . ?
C2A C3A C4A C5A -3(2) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C2A N1A C6A C5A 0.1(10) . . . . ?
Ho1 N1A C6A C5A -178.2(6) . . . . ?
C2A N1A C6A N7A -177.4(6) . . . . ?
Ho1 N1A C6A N7A 4.3(8) . . . . ?
C4A C5A C6A N1A -0.1(15) . . . . ?
C4A C5A C6A N7A 177.3(10) . . . . ?
N1A C6A N7A N8A 5.2(8) . . . . ?
C5A C6A N7A N8A -172.4(7) . . . . ?
N1A C6A N7A C71A -167.9(6) . . . . ?
C5A C6A N7A C71A 14.5(11) . . . . ?
C6A N7A N8A C9A 176.8(6) . . . . ?
C71A N7A N8A C9A -9.9(9) . . . . ?
C6A N7A N8A Ho1 -12.4(7) . . . . ?
C71A N7A N8A Ho1 160.9(5) . . . . ?
N7A N8A C9A C10A 178.3(5) . . . . ?
Ho1 N8A C9A C10A 7.1(7) . . . . ?
N8A C9A C10A N14A -1.4(9) . . . . ?
N8A C9A C10A N11A -177.5(6) . . . . ?
N14A C10A N11A C12A 1.5(8) . . . . ?
C9A C10A N11A C12A 178.0(6) . . . . ?
N14A C10A N11A C11A -175.8(6) . . . . ?
C9A C10A N11A C11A 0.6(11) . . . . ?
C10A N11A C12A C13A -1.3(8) . . . . ?
C11A N11A C12A C13A 176.0(7) . . . . ?
N11A C12A C13A N14A 0.7(8) . . . . ?
N11A C10A N14A C13A -1.1(7) . . . . ?
C9A C10A N14A C13A -177.7(6) . . . . ?
N11A C10A N14A Ho1 171.4(4) . . . . ?
C9A C10A N14A Ho1 -5.2(8) . . . . ?
C12A C13A N14A C10A 0.2(8) . . . . ?
C12A C13A N14A Ho1 -169.6(5) . . . . ?
C6B N1B C2B C3B -2.0(10) . . . . ?
Ho1 N1B C2B C3B 174.4(5) . . . . ?
N1B C2B C3B C4B -1.5(11) . . . . ?
C2B C3B C4B C5B 1.6(11) . . . . ?
C3B C4B C5B C6B 1.6(11) . . . . ?
C2B N1B C6B N7B -176.6(6) . . . . ?
Ho1 N1B C6B N7B 7.0(8) . . . . ?
C2B N1B C6B C5B 5.4(9) . . . . ?
Ho1 N1B C6B C5B -171.0(5) . . . . ?
C4B C5B C6B N1B -5.3(10) . . . . ?
C4B C5B C6B N7B 176.8(6) . . . . ?
N1B C6B N7B N8B -9.0(9) . . . . ?
C5B C6B N7B N8B 169.0(6) . . . . ?
N1B C6B N7B C71B 174.5(7) . . . . ?
C5B C6B N7B C71B -7.5(10) . . . . ?
C6B N7B N8B C9B -171.2(6) . . . . ?
C71B N7B N8B C9B 5.6(9) . . . . ?
C6B N7B N8B Ho1 7.0(8) . . . . ?
C71B N7B N8B Ho1 -176.2(5) . . . . ?
N7B N8B C9B C10B -179.5(6) . . . . ?
Ho1 N8B C9B C10B 2.3(8) . . . . ?
N8B C9B C10B N14B 5.0(9) . . . . ?
N8B C9B C10B N11B -175.4(6) . . . . ?
N14B C10B N11B C12B 1.1(7) . . . . ?
C9B C10B N11B C12B -178.5(6) . . . . ?
N14B C10B N11B C11B -176.4(6) . . . . ?
C9B C10B N11B C11B 4.0(10) . . . . ?
C10B N11B C12B C13B -0.5(7) . . . . ?
C11B N11B C12B C13B 177.0(6) . . . . ?
N11B C12B C13B N14B -0.3(8) . . . . ?
N11B C10B N14B C13B -1.3(7) . . . . ?
C9B C10B N14B C13B 178.4(6) . . . . ?
N11B C10B N14B Ho1 170.7(4) . . . . ?
C9B C10B N14B Ho1 -9.7(8) . . . . ?
C12B C13B N14B C10B 1.0(7) . . . . ?
C12B C13B N14B Ho1 -168.0(5) . . . . ?
O12C S1C O11C Ho1 -111.2(9) . . . . ?
O13C S1C O11C Ho1 26.0(10) . . . . ?
C1C S1C O11C Ho1 138.0(9) . . . . ?
O12C S1C C1C F12C 179.9(6) . . . . ?
O13C S1C C1C F12C 57.6(7) . . . . ?
O11C S1C C1C F12C -61.6(7) . . . . ?
O12C S1C C1C F11C -59.6(8) . . . . ?
O13C S1C C1C F11C 178.1(7) . . . . ?
O11C S1C C1C F11C 58.9(8) . . . . ?
O12C S1C C1C F13C 60.3(9) . . . . ?
O13C S1C C1C F13C -62.1(9) . . . . ?
O11C S1C C1C F13C 178.7(7) . . . . ?
O13D S1D O11D Ho1 -32.9(11) . . . . ?
C1D S1D O11D Ho1 -160.7(9) . . . . ?
O12D S1D O11D Ho1 100.6(9) . . . . ?
O13D S1D C1D F13D 176.1(9) . . . . ?
O11D S1D C1D F13D -53.4(11) . . . . ?
O12D S1D C1D F13D 56.9(11) . . . . ?
O13D S1D C1D F12D 60.6(11) . . . . ?
O11D S1D C1D F12D -169.0(8) . . . . ?
O12D S1D C1D F12D -58.6(9) . . . . ?
O13D S1D C1D F11D -57.0(9) . . . . ?
O11D S1D C1D F11D 73.4(8) . . . . ?
O12D S1D C1D F11D -176.2(7) . . . . ?
O12F S1F C1F F12F -63.9(6) . . . . ?
O11F S1F C1F F12F 176.4(5) . . . . ?
O13F S1F C1F F12F 56.8(6) . . . . ?
O12F S1F C1F F13F 176.1(5) . . . . ?
O11F S1F C1F F13F 56.4(6) . . . . ?
O13F S1F C1F F13F -63.2(6) . . . . ?
O12F S1F C1F F11F 56.9(7) . . . . ?
O11F S1F C1F F11F -62.8(7) . . . . ?
O13F S1F C1F F11F 177.7(6) . . . . ?
