#------------------------------------------------------------------------------
#$Date: 2019-01-16 05:23:45 +0200 (Wed, 16 Jan 2019) $
#$Revision: 213111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021433.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021433
loop_
_publ_author_name
'Pinalli, Roberta'
'Trzciński, Jakub W.'
'Dalcanale, Enrico'
'Massera, Chiara'
_publ_section_title
;
 A new, deep quinoxaline-based cavitand receptor for the complexation of
 benzene
;
_journal_coeditor_code           HB7791
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              103
_journal_paper_doi               10.1107/S2056989018017784
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C92 H88 O16 N8, C6 H6'
_chemical_formula_moiety         'C92 H88 O16 N8, C6 H6'
_chemical_formula_sum            'C98 H94 N8 O16'
_chemical_formula_weight         1639.81
_chemical_name_systematic
;2,8,14,20-Tetrahexyl-4,24:6,10:12,16:18,22-O,O'-tetrakis[2,3-dihydro-[1,4]dioxino[2,3-g]quinoxalin-7,8-diyl]resorcin[4]arene
benzene monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1730(10)
_cell_length_b                   20.7560(10)
_cell_length_c                   21.771(2)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.484
_cell_measurement_theta_min      1
_cell_volume                     8103.6(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008) and SADABS (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PARST (Nardelli, 1995) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare et al.,  1999)
;
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8326
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.745473
_exptl_absorpt_correction_T_min  0.671267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0582P)²+3.3175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                6387
_reflns_number_total             8326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7791sup1.cif
_cod_data_source_block           I
_cod_database_code               2021433
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1S 0.4811(3) 0.2252(2) 0.2717(2) 0.0445(14) Uani d 0.5 A 2
H H1S 0.4682 0.2647 0.2870 0.053 Uiso calc 0.5 A 2
C C3S 0.4808(3) 0.1094(2) 0.2715(2) 0.055(2) Uani d 0.5 A 2
H H3S 0.4673 0.0699 0.2863 0.066 Uiso calc 0.5 A 2
C C2S 0.4622(4) 0.16731(19) 0.2928(4) 0.070(3) Uani d 0.5 A 2
H H2S 0.4359 0.1673 0.3225 0.084 Uiso calc 0.5 A 2
C C4S 0.5000 0.0994(8) 0.2500 0.070(2) Uani d 0.5 B 1
H H4S 0.5000 0.0536 0.2500 0.083 Uiso calc 0.5 B 1
C C7S 0.5000 0.2312(6) 0.2500 0.070(2) Uani d 0.5 B 1
H H7S 0.5000 0.2769 0.2500 0.083 Uiso calc 0.5 B 1
C C5S 0.4655(7) 0.1331(4) 0.2850(6) 0.070(2) Uani d 0.5 B 1
H H5S 0.4407 0.1107 0.3093 0.083 Uiso calc 0.5 B 1
C C6S 0.4664(5) 0.1979(4) 0.2852(5) 0.070(2) Uani d 0.5 B 1
H H6S 0.4430 0.2207 0.3105 0.083 Uiso calc 0.5 B 1
N N1A 0.59064(9) 0.81836(7) 0.54916(8) 0.0263(4) Uani d 1 . .
N N2A 0.71761(9) 0.81762(8) 0.66567(8) 0.0281(4) Uani d 1 . .
O O1A 0.59123(7) 0.70686(6) 0.55285(6) 0.0256(3) Uani d 1 . .
O O2A 0.71490(7) 0.70662(6) 0.66212(6) 0.0271(3) Uani d 1 . .
O O3A 0.57670(9) 1.04593(6) 0.56278(7) 0.0364(4) Uani d 1 . .
O O4A 0.69554(9) 1.04353(7) 0.68594(7) 0.0382(4) Uani d 1 . .
C C1A 0.47418(11) 0.61563(8) 0.62389(8) 0.0213(4) Uani d 1 . .
H H1A 0.4779 0.5795 0.6517 0.026 Uiso calc 1 . .
C C2A 0.53807(10) 0.63498(8) 0.61211(9) 0.0216(4) Uani d 1 . .
C C3A 0.52994(11) 0.68768(9) 0.57033(9) 0.0219(4) Uani d 1 . .
C C4A 0.46352(11) 0.72085(8) 0.54400(9) 0.0217(4) Uani d 1 . .
H H4A 0.4598 0.7571 0.5164 0.026 Uiso calc 1 . .
C C5A 0.40255(10) 0.70036(8) 0.55851(9) 0.0214(4) Uani d 1 . .
C C6A 0.40516(11) 0.64632(8) 0.59717(9) 0.0206(4) Uani d 1 . .
C C7A 0.61328(10) 0.60203(9) 0.64580(9) 0.0222(4) Uani d 1 . .
H H7A 0.6444 0.6108 0.6183 0.027 Uiso calc 1 . .
C C8A 0.60921(11) 0.52876(9) 0.65182(9) 0.0259(4) Uani d 1 . .
H H8A1 0.6605 0.5116 0.6719 0.031 Uiso calc 1 . .
H H8A2 0.5820 0.5186 0.6817 0.031 Uiso calc 1 . .
C C9A 0.57066(13) 0.49489(10) 0.58614(10) 0.0333(5) Uani d 1 . .
H H9A1 0.5875 0.5149 0.5525 0.040 Uiso calc 1 . .
H H9A2 0.5162 0.5019 0.5725 0.040 Uiso calc 1 . .
C C10A 0.58578(13) 0.42232(10) 0.58786(10) 0.0352(5) Uani d 1 . .
H H10A 0.5548 0.4037 0.5450 0.042 Uiso calc 1 . .
H H10B 0.6387 0.4157 0.5930 0.042 Uiso calc 1 . .
C C11A 0.57026(14) 0.38546(10) 0.64198(11) 0.0375(5) Uani d 1 . .
H H11A 0.5193 0.3960 0.6405 0.045 Uiso calc 1 . .
H H11B 0.6058 0.3998 0.6851 0.045 Uiso calc 1 . .
C C12A 0.57693(14) 0.31275(11) 0.63640(12) 0.0432(6) Uani d 1 . .
H H12A 0.5380 0.2978 0.5953 0.052 Uiso calc 1 . .
H H12B 0.6261 0.3026 0.6335 0.052 Uiso calc 1 . .
C C13A 0.56887(17) 0.27643(12) 0.69372(14) 0.0585(7) Uani d 1 . .
H H13A 0.5736 0.2301 0.6875 0.088 Uiso calc 1 . .
H H13B 0.6079 0.2902 0.7345 0.088 Uiso calc 1 . .
H H13C 0.5198 0.2854 0.6963 0.088 Uiso calc 1 . .
C C14A 0.62121(11) 0.76567(9) 0.57833(9) 0.0239(4) Uani d 1 . .
C C15A 0.68585(11) 0.76556(9) 0.63649(9) 0.0251(4) Uani d 1 . .
C C16A 0.68381(11) 0.87427(9) 0.63890(9) 0.0267(4) Uani d 1 . .
C C17A 0.62093(11) 0.87498(9) 0.57991(9) 0.0261(4) Uani d 1 . .
C C18A 0.58733(11) 0.93389(9) 0.55450(10) 0.0296(5) Uani d 1 . .
H H18A 0.5471 0.9351 0.5136 0.036 Uiso calc 1 . .
C C19A 0.61237(11) 0.98965(10) 0.58853(10) 0.0289(4) Uani d 1 . .
C C20A 0.67261(11) 0.98849(10) 0.64967(10) 0.0288(5) Uani d 1 . .
C C21A 0.70941(11) 0.93230(10) 0.67279(10) 0.0307(5) Uani d 1 . .
H H21A 0.7523 0.9323 0.7118 0.037 Uiso calc 1 . .
C C22A 0.61161(14) 1.10373(10) 0.59622(11) 0.0406(6) Uani d 1 . .
H H22A 0.5751 1.1395 0.5848 0.049 Uiso calc 1 . .
H H22B 0.6536 1.1158 0.5821 0.049 Uiso calc 1 . .
C C23A 0.63970(14) 1.09286(10) 0.66863(12) 0.0407(6) Uani d 1 . .
H H23A 0.6611 1.1334 0.6916 0.049 Uiso calc 1 . .
H H23B 0.5979 1.0799 0.6826 0.049 Uiso calc 1 . .
N N1B 0.27919(9) 0.84255(8) 0.63477(8) 0.0269(4) Uani d 1 . .
N N2B 0.36596(9) 0.84062(7) 0.55356(8) 0.0268(4) Uani d 1 . .
O O1B 0.25211(7) 0.73485(6) 0.61013(6) 0.0244(3) Uani d 1 . .
O O2B 0.33462(7) 0.73349(6) 0.53150(6) 0.0238(3) Uani d 1 . .
O O3B 0.33383(10) 1.06529(7) 0.67816(8) 0.0456(4) Uani d 1 . .
O O4B 0.42759(10) 1.06135(7) 0.60250(9) 0.0456(4) Uani d 1 . .
C C1B 0.64056(10) 0.61566(9) 0.76929(9) 0.0215(4) Uani d 1 . .
H H1B 0.6100 0.5791 0.7672 0.026 Uiso calc 1 . .
C C2B 0.32793(10) 0.64723(8) 0.67067(9) 0.0203(4) Uani d 1 . .
C C3B 0.28589(10) 0.70178(9) 0.66982(9) 0.0217(4) Uani d 1 . .
C C4B 0.72827(10) 0.72273(9) 0.77536(9) 0.0231(4) Uani d 1 . .
H H4B 0.7581 0.7597 0.7773 0.028 Uiso calc 1 . .
C C5B 0.69772(10) 0.68829(9) 0.71774(9) 0.0223(4) Uani d 1 . .
C C6B 0.65171(10) 0.63515(8) 0.71207(9) 0.0209(4) Uani d 1 . .
C C7B 0.33514(10) 0.62166(8) 0.60727(9) 0.0217(4) Uani d 1 . .
H H7B 0.2921 0.6402 0.5706 0.026 Uiso calc 1 . .
C C8B 0.32661(11) 0.54817(8) 0.60047(9) 0.0242(4) Uani d 1 . .
H H8B1 0.3699 0.5274 0.6340 0.029 Uiso calc 1 . .
H H8B2 0.2812 0.5349 0.6088 0.029 Uiso calc 1 . .
C C9B 0.32125(13) 0.52490(9) 0.53253(10) 0.0305(5) Uani d 1 . .
H H9B1 0.3715 0.5264 0.5295 0.037 Uiso calc 1 . .
H H9B2 0.2889 0.5549 0.4992 0.037 Uiso calc 1 . .
C C10B 0.29031(13) 0.45675(9) 0.51620(10) 0.0334(5) Uani d 1 . .
H H10C 0.2403 0.4554 0.5198 0.040 Uiso calc 1 . .
H H10D 0.2839 0.4475 0.4699 0.040 Uiso calc 1 . .
C C11B 0.33720(13) 0.40362(10) 0.55869(11) 0.0360(5) Uani d 1 . .
H H11C 0.3424 0.4115 0.6050 0.043 Uiso calc 1 . .
H H11D 0.3877 0.4048 0.5560 0.043 Uiso calc 1 . .
C C12B 0.30369(13) 0.33713(9) 0.53828(11) 0.0360(5) Uani d 1 . .
H H12C 0.2527 0.3364 0.5398 0.043 Uiso calc 1 . .
H H12D 0.2995 0.3291 0.4923 0.043 Uiso calc 1 . .
C C13B 0.34868(16) 0.28340(11) 0.58112(14) 0.0519(7) Uani d 1 . .
H H13D 0.3242 0.2420 0.5655 0.078 Uiso calc 1 . .
H H13E 0.3989 0.2830 0.5791 0.078 Uiso calc 1 . .
H H13F 0.3520 0.2904 0.6266 0.078 Uiso calc 1 . .
C C14B 0.28771(10) 0.79144(9) 0.60426(9) 0.0232(4) Uani d 1 . .
C C15B 0.33131(11) 0.79054(9) 0.56320(9) 0.0231(4) Uani d 1 . .
C C16B 0.35949(11) 0.89601(9) 0.58592(9) 0.0268(4) Uani d 1 . .
C C17B 0.31538(11) 0.89708(9) 0.62631(9) 0.0259(4) Uani d 1 . .
C C18B 0.30869(13) 0.95474(9) 0.65696(10) 0.0325(5) Uani d 1 . .
H H18B 0.2790 0.9560 0.6839 0.039 Uiso calc 1 . .
C C19B 0.34410(12) 1.00920(9) 0.64875(10) 0.0305(5) Uani d 1 . .
C C20B 0.38977(12) 1.00780(9) 0.60987(10) 0.0314(5) Uani d 1 . .
C C21B 0.39683(13) 0.95212(9) 0.57931(11) 0.0336(5) Uani d 1 . .
H H21B 0.4274 0.9514 0.5532 0.040 Uiso calc 1 . .
C C22B 0.3660(2) 1.11976(12) 0.66256(19) 0.0798(11) Uani d 0.547(17) C 2
H H22C 0.3267 1.1423 0.6267 0.096 Uiso calc 0.547(17) C 2
H H22D 0.3803 1.1486 0.7013 0.096 Uiso calc 0.547(17) C 2
C C23B 0.4260(5) 1.1140(3) 0.6441(6) 0.048(2) Uani d 0.547(17) C 2
H H23C 0.4708 1.1108 0.6845 0.058 Uiso calc 0.547(17) C 2
H H23D 0.4305 1.1543 0.6215 0.058 Uiso calc 0.547(17) C 2
C C22C 0.3660(2) 1.11976(12) 0.66256(19) 0.0798(11) Uani d 0.453(17) C 1
H H22E 0.4070 1.1330 0.7030 0.096 Uiso calc 0.453(17) C 1
H H22F 0.3280 1.1544 0.6525 0.096 Uiso calc 0.453(17) C 1
C C23C 0.3952(7) 1.1197(3) 0.6112(6) 0.040(2) Uani d 0.453(17) C 1
H H23E 0.3545 1.1306 0.5696 0.048 Uiso calc 0.453(17) C 1
H H23F 0.4333 1.1541 0.6200 0.048 Uiso calc 0.453(17) C 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1S C1S C2S 2_655 . 119.4(2)
C1S C1S H1S 2_655 . 120.3
C2S C1S H1S . . 120.3
C3S C3S C2S 2_655 . 119.4(2)
C3S C3S H3S 2_655 . 120.3
C2S C3S H3S . . 120.3
C1S C2S C3S . . 121.1(4)
C1S C2S H2S . . 119.4
C3S C2S H2S . . 119.4
C5S C4S C5S 2_655 . 118.2(16)
C5S C4S H4S 2_655 . 120.9
C5S C4S H4S . . 120.9
C6S C7S C6S . 2_655 118.6(13)
C6S C7S H7S . . 120.7
C6S C7S H7S 2_655 . 120.7
C6S C5S C4S . . 120.5(11)
C6S C5S H5S . . 119.8
C4S C5S H5S . . 119.8
C5S C6S C7S . . 121.1(10)
C5S C6S H6S . . 119.4
C7S C6S H6S . . 119.4
C14A N1A C17A . . 116.28(17)
C15A N2A C16A . . 116.06(17)
C14A O1A C3A . . 114.12(14)
C15A O2A C5B . . 113.73(14)
C19A O3A C22A . . 115.36(17)
C20A O4A C23A . . 112.77(16)
C2A C1A C6A . . 123.77(17)
C2A C1A H1A . . 118.1
C6A C1A H1A . . 118.1
C3A C2A C1A . . 116.25(17)
C3A C2A C7A . . 122.16(17)
C1A C2A C7A . . 121.54(16)
C4A C3A C2A . . 122.34(18)
C4A C3A O1A . . 118.68(16)
C2A C3A O1A . . 118.95(17)
C3A C4A C5A . . 118.82(17)
C3A C4A H4A . . 120.6
C5A C4A H4A . . 120.6
C4A C5A C6A . . 122.26(17)
C4A C5A O2B . . 119.19(16)
C6A C5A O2B . . 118.50(16)
C5A C6A C1A . . 116.44(17)
C5A C6A C7B . . 120.83(17)
C1A C6A C7B . . 122.70(16)
C2A C7A C8A . . 114.68(16)
C2A C7A C6B . . 108.00(14)
C8A C7A C6B . . 112.80(15)
C2A C7A H7A . . 107.0
C8A C7A H7A . . 107.0
C6B C7A H7A . . 107.0
C9A C8A C7A . . 113.53(16)
C9A C8A H8A1 . . 108.9
C7A C8A H8A1 . . 108.9
C9A C8A H8A2 . . 108.9
C7A C8A H8A2 . . 108.9
H8A1 C8A H8A2 . . 107.7
C8A C9A C10A . . 113.86(17)
C8A C9A H9A1 . . 108.8
C10A C9A H9A1 . . 108.8
C8A C9A H9A2 . . 108.8
C10A C9A H9A2 . . 108.8
H9A1 C9A H9A2 . . 107.7
C11A C10A C9A . . 115.26(17)
C11A C10A H10A . . 108.5
C9A C10A H10A . . 108.5
C11A C10A H10B . . 108.5
C9A C10A H10B . . 108.5
H10A C10A H10B . . 107.5
C10A C11A C12A . . 113.08(18)
C10A C11A H11A . . 109.0
C12A C11A H11A . . 109.0
C10A C11A H11B . . 109.0
C12A C11A H11B . . 109.0
H11A C11A H11B . . 107.8
C13A C12A C11A . . 113.1(2)
C13A C12A H12A . . 109.0
C11A C12A H12A . . 109.0
C13A C12A H12B . . 109.0
C11A C12A H12B . . 109.0
H12A C12A H12B . . 107.8
C12A C13A H13A . . 109.5
C12A C13A H13B . . 109.5
H13A C13A H13B . . 109.5
C12A C13A H13C . . 109.5
H13A C13A H13C . . 109.5
H13B C13A H13C . . 109.5
N1A C14A O1A . . 119.86(17)
N1A C14A C15A . . 122.50(18)
O1A C14A C15A . . 117.63(17)
N2A C15A O2A . . 119.40(17)
N2A C15A C14A . . 123.12(18)
O2A C15A C14A . . 117.48(18)
N2A C16A C21A . . 119.15(18)
N2A C16A C17A . . 121.17(18)
C21A C16A C17A . . 119.57(19)
N1A C17A C18A . . 119.83(17)
N1A C17A C16A . . 120.64(18)
C18A C17A C16A . . 119.46(18)
C19A C18A C17A . . 120.04(19)
C19A C18A H18A . . 120.0
C17A C18A H18A . . 120.0
C18A C19A O3A . . 118.15(18)
C18A C19A C20A . . 120.45(19)
O3A C19A C20A . . 121.38(18)
C21A C20A O4A . . 118.81(18)
C21A C20A C19A . . 120.21(18)
O4A C20A C19A . . 120.97(19)
C20A C21A C16A . . 119.97(19)
C20A C21A H21A . . 120.0
C16A C21A H21A . . 120.0
O3A C22A C23A . . 109.75(18)
O3A C22A H22A . . 109.7
C23A C22A H22A . . 109.7
O3A C22A H22B . . 109.7
C23A C22A H22B . . 109.7
H22A C22A H22B . . 108.2
O4A C23A C22A . . 110.06(19)
O4A C23A H23A . . 109.6
C22A C23A H23A . . 109.6
O4A C23A H23B . . 109.6
C22A C23A H23B . . 109.6
H23A C23A H23B . . 108.2
C14B N1B C17B . . 116.48(17)
C15B N2B C16B . . 116.41(17)
C14B O1B C3B . . 114.65(14)
C15B O2B C5A . . 114.19(14)
C19B O3B C22C . . 115.27(19)
C19B O3B C22B . . 115.27(19)
C20B O4B C23C . . 114.1(4)
C20B O4B C23B . . 114.6(3)
C2B C1B C6B 2_656 . 123.22(17)
C2B C1B H1B 2_656 . 118.4
C6B C1B H1B . . 118.4
C3B C2B C1B . 2_656 116.97(16)
C3B C2B C7B . . 120.59(16)
C1B C2B C7B 2_656 . 122.36(16)
C4B C3B C2B 2_656 . 122.38(17)
C4B C3B O1B 2_656 . 118.42(16)
C2B C3B O1B . . 119.06(16)
C5B C4B C3B . 2_656 118.09(17)
C5B C4B H4B . . 121.0
C3B C4B H4B 2_656 . 121.0
C4B C5B C6B . . 122.90(17)
C4B C5B O2A . . 119.06(17)
C6B C5B O2A . . 118.03(16)
C5B C6B C1B . . 116.30(17)
C5B C6B C7A . . 121.24(16)
C1B C6B C7A . . 122.41(17)
C6A C7B C2B . . 112.28(14)
C6A C7B C8B . . 112.88(15)
C2B C7B C8B . . 113.02(15)
C6A C7B H7B . . 106.0
C2B C7B H7B . . 106.0
C8B C7B H7B . . 106.0
C9B C8B C7B . . 112.12(15)
C9B C8B H8B1 . . 109.2
C7B C8B H8B1 . . 109.2
C9B C8B H8B2 . . 109.2
C7B C8B H8B2 . . 109.2
H8B1 C8B H8B2 . . 107.9
C8B C9B C10B . . 114.01(17)
C8B C9B H9B1 . . 108.7
C10B C9B H9B1 . . 108.7
C8B C9B H9B2 . . 108.7
C10B C9B H9B2 . . 108.7
H9B1 C9B H9B2 . . 107.6
C11B C10B C9B . . 115.78(18)
C11B C10B H10C . . 108.3
C9B C10B H10C . . 108.3
C11B C10B H10D . . 108.3
C9B C10B H10D . . 108.3
H10C C10B H10D . . 107.4
C10B C11B C12B . . 112.61(18)
C10B C11B H11C . . 109.1
C12B C11B H11C . . 109.1
C10B C11B H11D . . 109.1
C12B C11B H11D . . 109.1
H11C C11B H11D . . 107.8
C13B C12B C11B . . 113.51(19)
C13B C12B H12C . . 108.9
C11B C12B H12C . . 108.9
C13B C12B H12D . . 108.9
C11B C12B H12D . . 108.9
H12C C12B H12D . . 107.7
C12B C13B H13D . . 109.5
C12B C13B H13E . . 109.5
H13D C13B H13E . . 109.5
C12B C13B H13F . . 109.5
H13D C13B H13F . . 109.5
H13E C13B H13F . . 109.5
N1B C14B O1B . . 119.48(17)
N1B C14B C15B . . 122.85(18)
O1B C14B C15B . . 117.66(16)
N2B C15B O2B . . 119.43(17)
N2B C15B C14B . . 122.83(17)
O2B C15B C14B . . 117.72(16)
N2B C16B C21B . . 119.98(18)
N2B C16B C17B . . 120.76(18)
C21B C16B C17B . . 119.26(18)
N1B C17B C18B . . 120.36(18)
N1B C17B C16B . . 120.66(17)
C18B C17B C16B . . 118.98(18)
C19B C18B C17B . . 120.89(19)
C19B C18B H18B . . 119.6
C17B C18B H18B . . 119.6
C18B C19B O3B . . 118.75(19)
C18B C19B C20B . . 120.21(18)
O3B C19B C20B . . 121.04(18)
C21B C20B O4B . . 118.90(19)
C21B C20B C19B . . 119.84(19)
O4B C20B C19B . . 121.25(18)
C20B C21B C16B . . 120.8(2)
C20B C21B H21B . . 119.6
C16B C21B H21B . . 119.6
C23B C22B O3B . . 120.0(4)
C23B C22B H22C . . 107.3
O3B C22B H22C . . 107.3
C23B C22B H22D . . 107.3
O3B C22B H22D . . 107.3
H22C C22B H22D . . 106.9
C22B C23B O4B . . 118.0(5)
C22B C23B H23C . . 107.8
O4B C23B H23C . . 107.8
C22B C23B H23D . . 107.8
O4B C23B H23D . . 107.8
H23C C23B H23D . . 107.2
O3B C22C C23C . . 121.8(4)
O3B C22C H22E . . 106.9
C23C C22C H22E . . 106.9
O3B C22C H22F . . 106.9
C23C C22C H22F . . 106.9
H22E C22C H22F . . 106.7
O4B C23C C22C . . 115.0(5)
O4B C23C H23E . . 108.5
C22C C23C H23E . . 108.5
O4B C23C H23F . . 108.5
C22C C23C H23F . . 108.5
H23E C23C H23F . . 107.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1S C1S 2_655 1.3798(10)
C1S C2S . 1.3803(10)
C1S H1S . 0.9500
C3S C3S 2_655 1.3800(10)
C3S C2S . 1.3804(10)
C3S H3S . 0.9500
C2S H2S . 0.9500
C4S C5S 2_655 1.365(13)
C4S C5S . 1.365(13)
C4S H4S . 0.9500
C7S C6S . 1.351(10)
C7S C6S 2_655 1.351(10)
C7S H7S . 0.9500
C5S C6S . 1.345(11)
C5S H5S . 0.9500
C6S H6S . 0.9500
N1A C14A . 1.296(2)
N1A C17A . 1.375(2)
N2A C15A . 1.292(2)
N2A C16A . 1.369(2)
O1A C14A . 1.379(2)
O1A C3A . 1.414(2)
O2A C15A . 1.378(2)
O2A C5B . 1.415(2)
O3A C19A . 1.369(2)
O3A C22A . 1.439(2)
O4A C20A . 1.370(2)
O4A C23A . 1.432(3)
C1A C2A . 1.396(3)
C1A C6A . 1.397(3)
C1A H1A . 0.9500
C2A C3A . 1.396(2)
C2A C7A . 1.529(3)
C3A C4A . 1.381(3)
C4A C5A . 1.382(3)
C4A H4A . 0.9500
C5A C6A . 1.393(3)
C5A O2B . 1.405(2)
C6A C7B . 1.524(3)
C7A C8A . 1.531(2)
C7A C6B . 1.531(2)
C7A H7A . 1.0000
C8A C9A . 1.529(3)
C8A H8A1 . 0.9900
C8A H8A2 . 0.9900
C9A C10A . 1.532(3)
C9A H9A1 . 0.9900
C9A H9A2 . 0.9900
C10A C11A . 1.520(3)
C10A H10A . 0.9900
C10A H10B . 0.9900
C11A C12A . 1.523(3)
C11A H11A . 0.9900
C11A H11B . 0.9900
C12A C13A . 1.512(3)
C12A H12A . 0.9900
C12A H12B . 0.9900
C13A H13A . 0.9800
C13A H13B . 0.9800
C13A H13C . 0.9800
C14A C15A . 1.424(3)
C16A C21A . 1.407(3)
C16A C17A . 1.417(3)
C17A C18A . 1.401(3)
C18A C19A . 1.366(3)
C18A H18A . 0.9500
C19A C20A . 1.421(3)
C20A C21A . 1.364(3)
C21A H21A . 0.9500
C22A C23A . 1.492(3)
C22A H22A . 0.9900
C22A H22B . 0.9900
C23A H23A . 0.9900
C23A H23B . 0.9900
N1B C14B . 1.292(2)
N1B C17B . 1.374(3)
N2B C15B . 1.290(2)
N2B C16B . 1.377(2)
O1B C14B . 1.387(2)
O1B C3B . 1.408(2)
O2B C15B . 1.383(2)
O3B C19B . 1.376(2)
O3B C22C . 1.386(3)
O3B C22B . 1.386(3)
O4B C20B . 1.367(2)
O4B C23C . 1.404(7)
O4B C23B . 1.427(6)
C1B C2B 2_656 1.394(3)
C1B C6B . 1.396(3)
C1B H1B . 0.9500
C2B C3B . 1.386(3)
C2B C1B 2_656 1.394(3)
C2B C7B . 1.530(2)
C3B C4B 2_656 1.385(3)
C4B C5B . 1.381(3)
C4B C3B 2_656 1.384(3)
C4B H4B . 0.9500
C5B C6B . 1.390(3)
C7B C8B . 1.536(2)
C7B H7B . 1.0000
C8B C9B . 1.524(3)
C8B H8B1 . 0.9900
C8B H8B2 . 0.9900
C9B C10B . 1.526(3)
C9B H9B1 . 0.9900
C9B H9B2 . 0.9900
C10B C11B . 1.514(3)
C10B H10C . 0.9900
C10B H10D . 0.9900
C11B C12B . 1.521(3)
C11B H11C . 0.9900
C11B H11D . 0.9900
C12B C13B . 1.513(3)
C12B H12C . 0.9900
C12B H12D . 0.9900
C13B H13D . 0.9800
C13B H13E . 0.9800
C13B H13F . 0.9800
C14B C15B . 1.424(3)
C16B C21B . 1.401(3)
C16B C17B . 1.419(3)
C17B C18B . 1.398(3)
C18B C19B . 1.362(3)
C18B H18B . 0.9500
C19B C20B . 1.417(3)
C20B C21B . 1.364(3)
C21B H21B . 0.9500
C22B C23B . 1.351(7)
C22B H22C . 0.9900
C22B H22D . 0.9900
C23B H23C . 0.9900
C23B H23D . 0.9900
C22C C23C . 1.418(8)
C22C H22E . 0.9900
C22C H22F . 0.9900
C23C H23E . 0.9900
C23C H23F . 0.9900
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C22<i>A</i> C23<i>B</i> 4.053(9) 1_555 1_555 yes
C23<i>A</i> C22<i>B</i> 3.757(5) 1_555 2_655 yes
C22<i>A</i> C23<i>A</i> 8.181(4) 1_555 2_655 yes
C22<i>B</i> C23<i>B</i> 4.664(9) 1_555 2_655 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C21<i>B</i> H21<i>B</i> O3<i>A</i> 1_555 1_555 5_676 0.95 2.50 3.307(3) 143 yes
C18<i>A</i> H18<i>A</i> O3<i>A</i> 1_555 1_555 5_676 0.95 2.40 3.302(2) 158 yes
C8<i>B</i> H8<i>B</i>2 C20<i>A</i> 3_555 3_555 1_555 0.99 2.71 3.693(3) 170 yes
C23<i>A</i> H23<i>A</i> C<i>g</i>1 1_555 1_555 4_656 0.99 2.88 3.530(4) 124 yes
C12<i>B</i> H12<i>D</i> O1A 5_666 5_666 1_555 0.99 2.71 3.414(3) 128 yes
C2<i>S</i> H2<i>S</i> C<i>g</i>2 1_555 1_555 2_655 0.95 2.67 3.609(3) 171 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1S C1S C2S C3S 2_655 . 0.4(11)
C3S C3S C2S C1S 2_655 . 0.2(11)
C5S C4S C5S C6S 2_655 . -0.6(8)
C4S C5S C6S C7S . . 1.3(16)
C6S C7S C6S C5S 2_655 . -0.6(8)
C6A C1A C2A C3A . . -0.8(3)
C6A C1A C2A C7A . . 176.41(16)
C1A C2A C3A C4A . . 2.6(3)
C7A C2A C3A C4A . . -174.63(16)
C1A C2A C3A O1A . . -175.70(15)
C7A C2A C3A O1A . . 7.1(2)
C14A O1A C3A C4A . . 69.6(2)
C14A O1A C3A C2A . . -112.00(18)
C2A C3A C4A C5A . . -1.3(3)
O1A C3A C4A C5A . . 177.00(15)
C3A C4A C5A C6A . . -1.9(3)
C3A C4A C5A O2B . . -179.48(15)
C4A C5A C6A C1A . . 3.5(3)
O2B C5A C6A C1A . . -178.92(15)
C4A C5A C6A C7B . . -174.61(16)
O2B C5A C6A C7B . . 3.0(2)
C2A C1A C6A C5A . . -2.1(3)
C2A C1A C6A C7B . . 175.98(16)
C3A C2A C7A C8A . . -143.06(17)
C1A C2A C7A C8A . . 39.9(2)
C3A C2A C7A C6B . . 90.2(2)
C1A C2A C7A C6B . . -86.8(2)
C2A C7A C8A C9A . . 55.5(2)
C6B C7A C8A C9A . . 179.72(16)
C7A C8A C9A C10A . . 163.16(18)
C8A C9A C10A C11A . . 52.5(3)
C9A C10A C11A C12A . . 172.89(19)
C10A C11A C12A C13A . . 174.4(2)
C17A N1A C14A O1A . . 175.95(16)
C17A N1A C14A C15A . . -4.3(3)
C3A O1A C14A N1A . . -82.1(2)
C3A O1A C14A C15A . . 98.2(2)
C16A N2A C15A O2A . . -177.38(16)
C16A N2A C15A C14A . . 2.5(3)
C5B O2A C15A N2A . . 76.9(2)
C5B O2A C15A C14A . . -103.00(19)
N1A C14A C15A N2A . . 2.1(3)
O1A C14A C15A N2A . . -178.18(16)
N1A C14A C15A O2A . . -178.04(16)
O1A C14A C15A O2A . . 1.7(3)
C15A N2A C16A C21A . . 171.71(18)
C15A N2A C16A C17A . . -4.4(3)
C14A N1A C17A C18A . . -174.73(18)
C14A N1A C17A C16A . . 2.2(3)
N2A C16A C17A N1A . . 2.2(3)
C21A C16A C17A N1A . . -173.92(17)
N2A C16A C17A C18A . . 179.21(18)
C21A C16A C17A C18A . . 3.1(3)
N1A C17A C18A C19A . . 173.10(18)
C16A C17A C18A C19A . . -3.9(3)
C17A C18A C19A O3A . . -178.31(18)
C17A C18A C19A C20A . . 0.2(3)
C22A O3A C19A C18A . . -172.14(19)
C22A O3A C19A C20A . . 9.4(3)
C23A O4A C20A C21A . . -160.78(19)
C23A O4A C20A C19A . . 20.2(3)
C18A C19A C20A C21A . . 4.6(3)
O3A C19A C20A C21A . . -176.99(18)
C18A C19A C20A O4A . . -176.38(18)
O3A C19A C20A O4A . . 2.0(3)
O4A C20A C21A C16A . . 175.55(17)
C19A C20A C21A C16A . . -5.4(3)
N2A C16A C21A C20A . . -174.61(18)
C17A C16A C21A C20A . . 1.6(3)
C19A O3A C22A C23A . . -40.4(3)
C20A O4A C23A C22A . . -51.6(2)
O3A C22A C23A O4A . . 62.5(2)
C4A C5A O2B C15B . . -78.6(2)
C6A C5A O2B C15B . . 103.76(19)
C1B C2B C3B C4B 2_656 2_656 -3.5(3)
C7B C2B C3B C4B . 2_656 173.31(17)
C1B C2B C3B O1B 2_656 . -179.17(15)
C7B C2B C3B O1B . . -2.4(3)
C14B O1B C3B C4B . 2_656 80.5(2)
C14B O1B C3B C2B . . -103.66(19)
C3B C4B C5B C6B 2_656 . 2.2(3)
C3B C4B C5B O2A 2_656 . -176.44(16)
C15A O2A C5B C4B . . -67.5(2)
C15A O2A C5B C6B . . 113.82(18)
C4B C5B C6B C1B . . -3.3(3)
O2A C5B C6B C1B . . 175.37(15)
C4B C5B C6B C7A . . 174.37(17)
O2A C5B C6B C7A . . -7.0(2)
C2B C1B C6B C5B 2_656 . 0.9(3)
C2B C1B C6B C7A 2_656 . -176.66(16)
C2A C7A C6B C5B . . -89.2(2)
C8A C7A C6B C5B . . 143.00(17)
C2A C7A C6B C1B . . 88.3(2)
C8A C7A C6B C1B . . -39.5(2)
C5A C6A C7B C2B . . -95.5(2)
C1A C6A C7B C2B . . 86.5(2)
C5A C6A C7B C8B . . 135.34(17)
C1A C6A C7B C8B . . -42.7(2)
C3B C2B C7B C6A . . 94.9(2)
C1B C2B C7B C6A 2_656 . -88.4(2)
C3B C2B C7B C8B . . -135.96(18)
C1B C2B C7B C8B 2_656 . 40.7(2)
C6A C7B C8B C9B . . -60.6(2)
C2B C7B C8B C9B . . 170.66(16)
C7B C8B C9B C10B . . -162.95(17)
C8B C9B C10B C11B . . -64.0(3)
C9B C10B C11B C12B . . -178.55(18)
C10B C11B C12B C13B . . -178.6(2)
C17B N1B C14B O1B . . -179.37(16)
C17B N1B C14B C15B . . -0.7(3)
C3B O1B C14B N1B . . -76.9(2)
C3B O1B C14B C15B . . 104.30(19)
C16B N2B C15B O2B . . 179.13(16)
C16B N2B C15B C14B . . 0.7(3)
C5A O2B C15B N2B . . 75.9(2)
C5A O2B C15B C14B . . -105.54(18)
N1B C14B C15B N2B . . 0.4(3)
O1B C14B C15B N2B . . 179.08(16)
N1B C14B C15B O2B . . -178.14(16)
O1B C14B C15B O2B . . 0.6(2)
C15B N2B C16B C21B . . 178.51(19)
C15B N2B C16B C17B . . -1.3(3)
C14B N1B C17B C18B . . 179.37(18)
C14B N1B C17B C16B . . 0.0(3)
N2B C16B C17B N1B . . 1.0(3)
C21B C16B C17B N1B . . -178.80(18)
N2B C16B C17B C18B . . -178.35(18)
C21B C16B C17B C18B . . 1.8(3)
N1B C17B C18B C19B . . -179.76(19)
C16B C17B C18B C19B . . -0.4(3)
C17B C18B C19B O3B . . 177.87(19)
C17B C18B C19B C20B . . -1.3(3)
C22C O3B C19B C18B . . -174.2(3)
C22B O3B C19B C18B . . -174.2(3)
C22C O3B C19B C20B . . 5.0(3)
C22B O3B C19B C20B . . 5.0(3)
C23C O4B C20B C21B . . 155.0(6)
C23B O4B C20B C21B . . -170.7(6)
C23C O4B C20B C19B . . -25.4(6)
C23B O4B C20B C19B . . 8.9(6)
C18B C19B C20B C21B . . 1.6(3)
O3B C19B C20B C21B . . -177.6(2)
C18B C19B C20B O4B . . -178.1(2)
O3B C19B C20B O4B . . 2.8(3)
O4B C20B C21B C16B . . 179.54(19)
C19B C20B C21B C16B . . -0.1(3)
N2B C16B C21B C20B . . 178.6(2)
C17B C16B C21B C20B . . -1.6(3)
C19B O3B C22B C23B . . -26.1(8)
O3B C22B C23B O4B . . 39.4(13)
C20B O4B C23B C22B . . -29.3(12)
C19B O3B C22C C23C . . 11.0(8)
C20B O4B C23C C22C . . 39.4(11)
O3B C22C C23C O4B . . -34.0(13)

_cod_database_fobs_code 2021433
