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#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/89/4328987.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_4328987
loop_
_publ_author_name
'Md. Alamgir Hossain'
'Sung Ok Kang'
'Jerry Alan Kut'
'Victor W. Day'
'Kristin Bowman-James'
_publ_contact_author
; 
   Dr. Kristin Bowman-James
   Department of Chemistry 
   University of Kansas
   Lawrence, KS 66045, USA 
;
_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         785-864-3669
_publ_contact_author_phone       785-864-5396
_publ_section_title
;
 Influence of Charge on Anion Receptivity in Amide-Based Macrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4833
_journal_page_last               4840
_journal_paper_doi               10.1021/ic300260g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'(C24 H36 N6 O4 S2) 2+, 2(C24 H20 B) 1-, 4(C H4 O)'
_chemical_formula_sum            'C76 H92 B2 N6 O8 S2'
_chemical_formula_weight         1303.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.080(2)
_cell_angle_beta                 92.140(2)
_cell_angle_gamma                112.731(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4804(6)
_cell_length_b                   10.2714(6)
_cell_length_c                   19.8587(12)
_cell_measurement_reflns_used    6005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.52
_cell_volume                     1711.25(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scan frames'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         177
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      0
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                5679
_reflns_number_total             6372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300260g_si_001_1.cif
_cod_data_source_block           Lc2(C24H20B)_
_cod_database_code               4328987
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.24722(14) 0.58115(13) 0.80008(6) 0.0187(3) Uani 1 1 d .
C2 C 0.30950(18) 0.46941(16) 0.80888(7) 0.0187(3) Uani 1 1 d .
H2A H 0.4238 0.5170 0.8145 0.022 Uiso 1 1 calc R
H2B H 0.2812 0.4444 0.8530 0.022 Uiso 1 1 calc R
C3 C 0.25488(19) 0.32727(16) 0.75012(8) 0.0208(3) Uani 1 1 d .
H3A H 0.2693 0.2515 0.7687 0.025 Uiso 1 1 calc R
H3B H 0.1428 0.2935 0.7351 0.025 Uiso 1 1 calc R
N4 N 0.33401(15) 0.33834(13) 0.68881(6) 0.0192(3) Uani 1 1 d .
H4 H 0.4345 0.3635 0.6936 0.023 Uiso 1 1 calc R
C5 C 0.25658(17) 0.31083(15) 0.62470(8) 0.0180(3) Uani 1 1 d .
S6 S 0.26214(4) 0.31026(4) 0.487473(18) 0.01882(11) Uani 1 1 d .
C7 C 0.34509(17) 0.30706(15) 0.56502(7) 0.0177(3) Uani 1 1 d .
C8 C 0.48635(18) 0.30135(16) 0.55981(8) 0.0213(3) Uani 1 1 d .
H8 H 0.5494 0.2996 0.5976 0.026 Uiso 1 1 calc R
C9 C 0.52778(18) 0.29838(16) 0.49225(8) 0.0203(3) Uani 1 1 d .
H9 H 0.6211 0.2930 0.4791 0.024 Uiso 1 1 calc R
C10 C 0.41760(17) 0.30420(15) 0.44776(8) 0.0180(3) Uani 1 1 d .
C11 C 0.41831(17) 0.31080(15) 0.37412(7) 0.0170(3) Uani 1 1 d .
N12 N 0.53045(15) 0.28486(13) 0.34152(6) 0.0192(3) Uani 1 1 d .
H12 H 0.5962 0.2632 0.3641 0.023 Uiso 1 1 calc R
C13 C 0.54550(17) 0.29178(16) 0.26960(7) 0.0186(3) Uani 1 1 d .
H13A H 0.4879 0.3462 0.2562 0.022 Uiso 1 1 calc R
H13B H 0.5030 0.1914 0.2370 0.022 Uiso 1 1 calc R
C14 C 0.71714(17) 0.37058(16) 0.26602(7) 0.0181(3) Uani 1 1 d .
H14A H 0.7628 0.4584 0.3071 0.022 Uiso 1 1 calc R
H14B H 0.7683 0.3044 0.2697 0.022 Uiso 1 1 calc R
C15 C 0.3164(2) 0.71137(17) 0.86382(8) 0.0261(4) Uani 1 1 d .
H15A H 0.4294 0.7492 0.8688 0.039 Uiso 1 1 d R
H15B H 0.2812 0.6814 0.9056 0.039 Uiso 1 1 d R
H15C H 0.2836 0.7884 0.8586 0.039 Uiso 1 1 d R
C16 C 0.07435(18) 0.51780(19) 0.79639(9) 0.0288(4) Uani 1 1 d .
H16A H 0.0273 0.4381 0.7529 0.043 Uiso 1 1 d R
H16B H 0.0371 0.5948 0.7971 0.043 Uiso 1 1 d R
H16C H 0.0459 0.4792 0.8368 0.043 Uiso 1 1 d R
O17 O 0.12108(12) 0.29307(12) 0.61557(5) 0.0239(2) Uani 1 1 d .
O18 O 0.32247(13) 0.34277(12) 0.34603(5) 0.0233(2) Uani 1 1 d .
B1M B 0.38954(19) 0.78009(17) 0.16465(8) 0.0166(3) Uani 1 1 d .
C1M C 0.34517(16) 0.60255(15) 0.15291(7) 0.0164(3) Uani 1 1 d .
C2M C 0.29441(16) 0.52768(15) 0.20374(7) 0.0169(3) Uani 1 1 d .
H2M H 0.2871 0.5821 0.2486 0.020 Uiso 1 1 calc R
C3M C 0.25405(17) 0.37690(16) 0.19165(8) 0.0190(3) Uani 1 1 d .
H3M H 0.2187 0.3312 0.2276 0.023 Uiso 1 1 calc R
C4M C 0.26547(17) 0.29420(16) 0.12740(8) 0.0202(3) Uani 1 1 d .
H4M H 0.2401 0.1921 0.1191 0.024 Uiso 1 1 calc R
C5M C 0.31476(17) 0.36331(16) 0.07538(8) 0.0203(3) Uani 1 1 d .
H5M H 0.3237 0.3083 0.0310 0.024 Uiso 1 1 calc R
C6M C 0.35124(17) 0.51297(16) 0.08794(8) 0.0196(3) Uani 1 1 d .
H6M H 0.3817 0.5567 0.0509 0.023 Uiso 1 1 calc R
C7M C 0.57914(17) 0.86783(15) 0.16940(7) 0.0170(3) Uani 1 1 d .
C8M C 0.67505(18) 0.98784(15) 0.22488(8) 0.0197(3) Uani 1 1 d .
H8M H 0.6294 1.0246 0.2625 0.024 Uiso 1 1 calc R
C9M C 0.83470(18) 1.05572(16) 0.22727(8) 0.0223(3) Uani 1 1 d .
H9M H 0.8951 1.1363 0.2663 0.027 Uiso 1 1 calc R
C10M C 0.90611(18) 1.00686(16) 0.17329(8) 0.0212(3) Uani 1 1 d .
H10M H 1.0151 1.0521 0.1752 0.025 Uiso 1 1 calc R
C11M C 0.81526(18) 0.89045(18) 0.11645(8) 0.0233(3) Uani 1 1 d .
H11M H 0.8616 0.8561 0.0784 0.028 Uiso 1 1 calc R
C12M C 0.65631(18) 0.82398(17) 0.11519(8) 0.0224(3) Uani 1 1 d .
H12M H 0.5966 0.7446 0.0755 0.027 Uiso 1 1 calc R
C13M C 0.30198(17) 0.79889(15) 0.09685(7) 0.0170(3) Uani 1 1 d .
C14M C 0.36465(18) 0.92151(16) 0.07111(8) 0.0198(3) Uani 1 1 d .
H14M H 0.4676 0.9906 0.0896 0.024 Uiso 1 1 calc R
C15M C 0.28302(19) 0.94695(17) 0.01953(8) 0.0225(3) Uani 1 1 d .
H15M H 0.3304 1.0322 0.0039 0.027 Uiso 1 1 calc R
C16M C 0.13275(19) 0.84817(17) -0.00905(8) 0.0228(3) Uani 1 1 d .
H16M H 0.0753 0.8661 -0.0432 0.027 Uiso 1 1 calc R
C17M C 0.06810(18) 0.72255(17) 0.01335(8) 0.0231(3) Uani 1 1 d .
H17M H -0.0336 0.6522 -0.0065 0.028 Uiso 1 1 calc R
C18M C 0.15169(18) 0.69926(16) 0.06484(8) 0.0213(3) Uani 1 1 d .
H18M H 0.1050 0.6120 0.0790 0.026 Uiso 1 1 calc R
C19M C 0.32872(17) 0.84670(15) 0.23618(8) 0.0177(3) Uani 1 1 d .
C20M C 0.20691(17) 0.89245(16) 0.23532(8) 0.0204(3) Uani 1 1 d .
H20M H 0.1604 0.8898 0.1915 0.025 Uiso 1 1 calc R
C21M C 0.15160(18) 0.94161(16) 0.29619(8) 0.0229(3) Uani 1 1 d .
H21M H 0.0694 0.9720 0.2930 0.027 Uiso 1 1 calc R
C22M C 0.21510(18) 0.94651(16) 0.36109(8) 0.0228(3) Uani 1 1 d .
H22M H 0.1753 0.9772 0.4024 0.027 Uiso 1 1 calc R
C23M C 0.33778(19) 0.90585(16) 0.36475(8) 0.0230(3) Uani 1 1 d .
H23M H 0.3844 0.9105 0.4089 0.028 Uiso 1 1 calc R
C24M C 0.39274(18) 0.85825(15) 0.30378(8) 0.0197(3) Uani 1 1 d .
H24M H 0.4778 0.8321 0.3078 0.024 Uiso 1 1 calc R
O1S O 0.04929(13) 0.38350(12) 0.36170(6) 0.0272(3) Uani 1 1 d .
H1S H 0.1302 0.3691 0.3571 0.033 Uiso 1 1 calc R
C2S C 0.0879(2) 0.5284(2) 0.40485(11) 0.0376(4) Uani 1 1 d .
H2SA H 0.1562 0.5996 0.3826 0.056 Uiso 1 1 d R
H2SB H 0.1408 0.5409 0.4508 0.056 Uiso 1 1 d R
H2SC H -0.0067 0.5447 0.4109 0.056 Uiso 1 1 d R
O1T O 0.77893(13) 0.21636(12) 0.39998(6) 0.0274(3) Uani 1 1 d .
H1T H 0.8669 0.2707 0.3936 0.041 Uiso 1 1 calc R
C2T C 0.7897(2) 0.1024(2) 0.42579(10) 0.0374(4) Uani 1 1 d .
H2TA H 0.8696 0.1455 0.4671 0.056 Uiso 1 1 d R
H2TB H 0.8169 0.0365 0.3892 0.056 Uiso 1 1 d R
H2TC H 0.6900 0.0465 0.4388 0.056 Uiso 1 1 d R
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'
B B 0.0013 0.0007 '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'
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
C15 N1 C16 108.65(13) . .
C15 N1 C14 110.17(11) . 2_666
C16 N1 C14 106.81(11) . 2_666
C15 N1 C2 107.24(11) . .
C16 N1 C2 110.30(12) . .
C14 N1 C2 113.59(11) 2_666 .
C3 C2 N1 116.66(12) . .
C3 C2 H2A 108.1 . .
N1 C2 H2A 108.1 . .
C3 C2 H2B 108.1 . .
N1 C2 H2B 108.1 . .
H2A C2 H2B 107.3 . .
N4 C3 C2 114.59(12) . .
N4 C3 H3A 108.6 . .
C2 C3 H3A 108.6 . .
N4 C3 H3B 108.6 . .
C2 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C5 N4 C3 121.60(13) . .
C5 N4 H4 119.2 . .
C3 N4 H4 119.2 . .
O17 C5 N4 122.77(14) . .
O17 C5 C7 120.56(13) . .
N4 C5 C7 116.65(13) . .
C10 S6 C7 91.18(7) . .
C8 C7 C5 131.12(13) . .
C8 C7 S6 111.93(11) . .
C5 C7 S6 116.94(11) . .
C7 C8 C9 112.55(13) . .
C7 C8 H8 123.7 . .
C9 C8 H8 123.7 . .
C10 C9 C8 112.07(14) . .
C10 C9 H9 124.0 . .
C8 C9 H9 124.0 . .
C9 C10 C11 129.65(14) . .
C9 C10 S6 112.26(11) . .
C11 C10 S6 118.06(11) . .
O18 C11 N12 123.02(13) . .
O18 C11 C10 120.61(14) . .
N12 C11 C10 116.34(13) . .
C11 N12 C13 121.45(12) . .
C11 N12 H12 119.3 . .
C13 N12 H12 119.3 . .
N12 C13 C14 107.60(12) . .
N12 C13 H13A 110.2 . .
C14 C13 H13A 110.2 . .
N12 C13 H13B 110.2 . .
C14 C13 H13B 110.2 . .
H13A C13 H13B 108.5 . .
N1 C14 C13 114.90(11) 2_666 .
N1 C14 H14A 108.5 2_666 .
C13 C14 H14A 108.5 . .
N1 C14 H14B 108.5 2_666 .
C13 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13M B1M C19M 108.66(11) . .
C13M B1M C7M 109.41(11) . .
C19M B1M C7M 111.06(12) . .
C13M B1M C1M 108.32(11) . .
C19M B1M C1M 110.25(12) . .
C7M B1M C1M 109.08(12) . .
C2M C1M C6M 114.42(13) . .
C2M C1M B1M 124.59(13) . .
C6M C1M B1M 120.95(12) . .
C3M C2M C1M 123.26(14) . .
C3M C2M H2M 118.4 . .
C1M C2M H2M 118.4 . .
C4M C3M C2M 120.14(13) . .
C4M C3M H3M 119.9 . .
C2M C3M H3M 119.9 . .
C3M C4M C5M 118.71(13) . .
C3M C4M H4M 120.6 . .
C5M C4M H4M 120.6 . .
C4M C5M C6M 120.28(14) . .
C4M C5M H5M 119.9 . .
C6M C5M H5M 119.9 . .
C5M C6M C1M 123.16(14) . .
C5M C6M H6M 118.4 . .
C1M C6M H6M 118.4 . .
C8M C7M C12M 114.53(13) . .
C8M C7M B1M 124.98(13) . .
C12M C7M B1M 120.49(13) . .
C9M C8M C7M 122.82(14) . .
C9M C8M H8M 118.6 . .
C7M C8M H8M 118.6 . .
C10M C9M C8M 120.62(14) . .
C10M C9M H9M 119.7 . .
C8M C9M H9M 119.7 . .
C9M C10M C11M 118.58(14) . .
C9M C10M H10M 120.7 . .
C11M C10M H10M 120.7 . .
C10M C11M C12M 119.89(15) . .
C10M C11M H11M 120.1 . .
C12M C11M H11M 120.1 . .
C11M C12M C7M 123.53(14) . .
C11M C12M H12M 118.2 . .
C7M C12M H12M 118.2 . .
C14M C13M C18M 114.92(13) . .
C14M C13M B1M 122.84(13) . .
C18M C13M B1M 121.97(12) . .
C15M C14M C13M 123.04(14) . .
C15M C14M H14M 118.5 . .
C13M C14M H14M 118.5 . .
C16M C15M C14M 120.17(14) . .
C16M C15M H15M 119.9 . .
C14M C15M H15M 119.9 . .
C15M C16M C17M 118.60(13) . .
C15M C16M H16M 120.7 . .
C17M C16M H16M 120.7 . .
C16M C17M C18M 120.26(14) . .
C16M C17M H17M 119.9 . .
C18M C17M H17M 119.9 . .
C17M C18M C13M 122.94(14) . .
C17M C18M H18M 118.5 . .
C13M C18M H18M 118.5 . .
C20M C19M C24M 114.42(13) . .
C20M C19M B1M 123.41(13) . .
C24M C19M B1M 122.15(13) . .
C21M C20M C19M 122.66(14) . .
C21M C20M H20M 118.7 . .
C19M C20M H20M 118.7 . .
C22M C21M C20M 120.71(14) . .
C22M C21M H21M 119.6 . .
C20M C21M H21M 119.6 . .
C21M C22M C23M 118.70(14) . .
C21M C22M H22M 120.7 . .
C23M C22M H22M 120.7 . .
C22M C23M C24M 120.03(14) . .
C22M C23M H23M 120.0 . .
C24M C23M H23M 120.0 . .
C23M C24M C19M 123.42(14) . .
C23M C24M H24M 118.3 . .
C19M C24M H24M 118.3 . .
C2S O1S H1S 109.5 . .
O1S C2S H2SA 109.5 . .
O1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
O1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C2T O1T H1T 109.5 . .
O1T C2T H2TA 109.5 . .
O1T C2T H2TB 109.5 . .
H2TA C2T H2TB 109.5 . .
O1T C2T H2TC 109.5 . .
H2TA C2T H2TC 109.5 . .
H2TB C2T H2TC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C15 1.5025(19) .
N1 C16 1.503(2) .
N1 C14 1.5177(18) 2_666
N1 C2 1.5198(18) .
C2 C3 1.518(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N4 1.4588(19) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N4 C5 1.3544(19) .
N4 H4 0.8800 .
C5 O17 1.2254(18) .
C5 C7 1.479(2) .
S6 C10 1.7123(15) .
S6 C7 1.7161(14) .
C7 C8 1.370(2) .
C8 C9 1.408(2) .
C8 H8 0.9500 .
C9 C10 1.371(2) .
C9 H9 0.9500 .
C10 C11 1.480(2) .
C11 O18 1.2355(18) .
C11 N12 1.344(2) .
N12 C13 1.4566(18) .
N12 H12 0.8800 .
C13 C14 1.525(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.5177(18) 2_666
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
B1M C13M 1.645(2) .
B1M C19M 1.647(2) .
B1M C7M 1.657(2) .
B1M C1M 1.658(2) .
C1M C2M 1.403(2) .
C1M C6M 1.408(2) .
C2M C3M 1.399(2) .
C2M H2M 0.9500 .
C3M C4M 1.384(2) .
C3M H3M 0.9500 .
C4M C5M 1.388(2) .
C4M H4M 0.9500 .
C5M C6M 1.393(2) .
C5M H5M 0.9500 .
C6M H6M 0.9500 .
C7M C8M 1.399(2) .
C7M C12M 1.405(2) .
C8M C9M 1.394(2) .
C8M H8M 0.9500 .
C9M C10M 1.384(2) .
C9M H9M 0.9500 .
C10M C11M 1.386(2) .
C10M H10M 0.9500 .
C11M C12M 1.390(2) .
C11M H11M 0.9500 .
C12M H12M 0.9500 .
C13M C14M 1.399(2) .
C13M C18M 1.404(2) .
C14M C15M 1.394(2) .
C14M H14M 0.9500 .
C15M C16M 1.387(2) .
C15M H15M 0.9500 .
C16M C17M 1.388(2) .
C16M H16M 0.9500 .
C17M C18M 1.391(2) .
C17M H17M 0.9500 .
C18M H18M 0.9500 .
C19M C20M 1.406(2) .
C19M C24M 1.411(2) .
C20M C21M 1.395(2) .
C20M H20M 0.9500 .
C21M C22M 1.383(2) .
C21M H21M 0.9500 .
C22M C23M 1.384(2) .
C22M H22M 0.9500 .
C23M C24M 1.390(2) .
C23M H23M 0.9500 .
C24M H24M 0.9500 .
O1S C2S 1.421(2) .
O1S H1S 0.8400 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
O1T C2T 1.423(2) .
O1T H1T 0.8400 .
C2T H2TA 0.9800 .
C2T H2TB 0.9800 .
C2T H2TC 0.9800 .
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
N12 H12 O1T 0.88 2.11 2.9776(17) 167.9 .
O1S H1S O18 0.84 1.96 2.7953(16) 177.9 .
O1T H1T O1S 0.84 1.90 2.7339(17) 169.5 1_655
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_4
C15 N1 C2 C3 -179.96(13) . .
C16 N1 C2 C3 61.89(17) . .
C14 N1 C2 C3 -57.99(17) 2_666 .
N1 C2 C3 N4 79.43(17) . .
C2 C3 N4 C5 -118.94(15) . .
C3 N4 C5 O17 9.2(2) . .
C3 N4 C5 C7 -172.47(12) . .
O17 C5 C7 C8 -168.67(15) . .
N4 C5 C7 C8 13.0(2) . .
O17 C5 C7 S6 11.37(18) . .
N4 C5 C7 S6 -166.98(10) . .
C10 S6 C7 C8 -0.09(12) . .
C10 S6 C7 C5 179.88(11) . .
C5 C7 C8 C9 179.58(14) . .
S6 C7 C8 C9 -0.46(17) . .
C7 C8 C9 C10 0.93(19) . .
C8 C9 C10 C11 176.73(14) . .
C8 C9 C10 S6 -1.00(16) . .
C7 S6 C10 C9 0.63(12) . .
C7 S6 C10 C11 -177.39(11) . .
C9 C10 C11 O18 -166.49(15) . .
S6 C10 C11 O18 11.13(19) . .
C9 C10 C11 N12 11.5(2) . .
S6 C10 C11 N12 -170.85(10) . .
O18 C11 N12 C13 -0.5(2) . .
C10 C11 N12 C13 -178.48(12) . .
C11 N12 C13 C14 137.90(13) . .
N12 C13 C14 N1 -166.69(11) . 2_666
C13M B1M C1M C2M -131.65(14) . .
C19M B1M C1M C2M -12.87(19) . .
C7M B1M C1M C2M 109.34(15) . .
C13M B1M C1M C6M 46.06(18) . .
C19M B1M C1M C6M 164.84(13) . .
C7M B1M C1M C6M -72.95(16) . .
C6M C1M C2M C3M 0.5(2) . .
B1M C1M C2M C3M 178.31(13) . .
C1M C2M C3M C4M 1.0(2) . .
C2M C3M C4M C5M -1.1(2) . .
C3M C4M C5M C6M -0.2(2) . .
C4M C5M C6M C1M 1.9(2) . .
C2M C1M C6M C5M -1.9(2) . .
B1M C1M C6M C5M -179.84(13) . .
C13M B1M C7M C8M 116.80(14) . .
C19M B1M C7M C8M -3.15(19) . .
C1M B1M C7M C8M -124.87(14) . .
C13M B1M C7M C12M -63.01(16) . .
C19M B1M C7M C12M 177.03(12) . .
C1M B1M C7M C12M 55.31(17) . .
C12M C7M C8M C9M -1.8(2) . .
B1M C7M C8M C9M 178.35(13) . .
C7M C8M C9M C10M 0.6(2) . .
C8M C9M C10M C11M 0.9(2) . .
C9M C10M C11M C12M -1.1(2) . .
C10M C11M C12M C7M -0.2(2) . .
C8M C7M C12M C11M 1.6(2) . .
B1M C7M C12M C11M -178.55(14) . .
C19M B1M C13M C14M 92.38(16) . .
C7M B1M C13M C14M -29.04(18) . .
C1M B1M C13M C14M -147.84(14) . .
C19M B1M C13M C18M -81.33(16) . .
C7M B1M C13M C18M 157.25(13) . .
C1M B1M C13M C18M 38.45(18) . .
C18M C13M C14M C15M 2.4(2) . .
B1M C13M C14M C15M -171.73(14) . .
C13M C14M C15M C16M -0.3(2) . .
C14M C15M C16M C17M -1.8(2) . .
C15M C16M C17M C18M 1.8(2) . .
C16M C17M C18M C13M 0.4(2) . .
C14M C13M C18M C17M -2.4(2) . .
B1M C13M C18M C17M 171.73(14) . .
C13M B1M C19M C20M 7.66(19) . .
C7M B1M C19M C20M 128.06(14) . .
C1M B1M C19M C20M -110.91(15) . .
C13M B1M C19M C24M -174.29(13) . .
C7M B1M C19M C24M -53.89(17) . .
C1M B1M C19M C24M 67.14(17) . .
C24M C19M C20M C21M -1.5(2) . .
B1M C19M C20M C21M 176.64(13) . .
C19M C20M C21M C22M -0.4(2) . .
C20M C21M C22M C23M 1.9(2) . .
C21M C22M C23M C24M -1.4(2) . .
C22M C23M C24M C19M -0.7(2) . .
C20M C19M C24M C23M 2.1(2) . .
B1M C19M C24M C23M -176.08(13) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139137221
