#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/84/1508458.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_1508458
loop_
_publ_author_name
'Suzuki, Hideto'
'Akutsu, Hiroki'
'Yamada, Jun-ichi'
'Nakatsuji, Shinichi'
_publ_section_title
;
 Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ
 (7,7,8,8-Tetracyanoquinodimethane) Derivatives
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              662
_journal_page_last               668
_journal_paper_doi               10.3390/cryst2020662
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C36 H42 N6 O8'
_chemical_formula_sum            'C36 H42 N6 O8'
_chemical_formula_weight         686.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.286(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.143(3)
_cell_length_b                   19.352(5)
_cell_length_c                   10.894(3)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.10
_cell_volume                     1850.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8135
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1424P)²+0.3318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                2024
_reflns_number_total             4166
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file
C36H42N6O8_P21_n_crystals-16544-1_crystals-02-00662-s001_DC193.cif
_cod_data_source_block           V111222c_1508458
_cod_original_cell_volume        1850.3(9)
_cod_database_code               1508458
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
O1 O 0.6842(3) 0.99962(11) 0.2470(2) 0.0652(7) Uani 1.0 4 d .
O2 O 0.8175(3) 0.94033(12) 0.4931(3) 0.0748(7) Uani 1.0 4 d .
O7 O 1.0890(4) 0.65361(17) 0.6993(4) 0.1273(13) Uani 1.0 4 d .
O12 O 0.6377(4) 0.90753(15) 0.5824(4) 0.1039(10) Uani 1.0 4 d .
N20 N 1.0109(4) 0.70894(17) 0.6639(4) 0.0886(10) Uani 1.0 4 d .
N23 N 0.9931(4) 0.9236(3) 0.2731(4) 0.1181(15) Uani 1.0 4 d .
N24 N 0.9200(4) 0.9195(3) -0.1199(4) 0.1061(13) Uani 1.0 4 d .
C1 C 0.4387(4) 1.02081(15) 0.1006(3) 0.0599(8) Uani 1.0 4 d .
C2 C 0.8003(4) 0.95209(17) 0.0590(4) 0.0631(9) Uani 1.0 4 d .
C3 C 0.9020(4) 0.9387(2) 0.1818(4) 0.0792(11) Uani 1.0 4 d .
C4 C 0.7488(5) 0.8942(2) 0.5498(4) 0.0742(10) Uani 1.0 4 d .
C5 C 1.0680(4) 0.7569(2) 0.5833(4) 0.0762(10) Uani 1.0 4 d .
C6 C 0.8260(4) 0.82418(19) 0.5630(4) 0.0773(11) Uani 1.0 4 d .
C8 C 0.6265(4) 1.01419(19) 0.3535(4) 0.0708(10) Uani 1.0 4 d .
C9 C 0.7553(5) 1.00897(18) 0.4726(4) 0.0766(11) Uani 1.0 4 d .
C10 C 0.7860(5) 0.77975(18) 0.6594(5) 0.0820(11) Uani 1.0 4 d .
C11 C 0.8547(5) 0.7086(2) 0.6756(5) 0.0818(11) Uani 1.0 4 d .
C13 C 0.8645(4) 0.9336(2) -0.0420(4) 0.0750(10) Uani 1.0 4 d .
C14 C 0.9909(5) 0.8267(2) 0.5774(5) 0.0937(13) Uani 1.0 4 d .
C16 C 1.0496(6) 0.7245(3) 0.4530(5) 0.1128(16) Uani 1.0 4 d .
C17 C 1.2370(6) 0.7692(3) 0.6446(6) 0.1199(17) Uani 1.0 4 d .
C18 C 0.7603(7) 0.6592(3) 0.5734(8) 0.153(3) Uani 1.0 4 d .
C19 C 0.8579(9) 0.6782(4) 0.8052(7) 0.156(3) Uani 1.0 4 d .
C21 C 0.5861(4) 0.99983(15) 0.1287(3) 0.0566(8) Uani 1.0 4 d .
C22 C 0.6532(4) 0.97691(15) 0.0302(3) 0.0568(8) Uani 1.0 4 d .
H6 H 0.7818 0.8010 0.4810 0.0928 Uiso 1.0 4 calc R
H8A H 0.5473 0.9813 0.3562 0.0849 Uiso 1.0 4 calc R
H8B H 0.5831 1.0603 0.3456 0.0849 Uiso 1.0 4 calc R
H9A H 0.8350 1.0410 0.4673 0.0919 Uiso 1.0 4 calc R
H9B H 0.7199 1.0223 0.5452 0.0919 Uiso 1.0 4 calc R
H10A H 0.6760 0.7751 0.6363 0.0983 Uiso 1.0 4 calc R
H10B H 0.8172 0.8032 0.7414 0.0983 Uiso 1.0 4 calc R
H14A H 1.0397 0.8519 0.6550 0.1124 Uiso 1.0 4 calc R
H14B H 1.0075 0.8525 0.5061 0.1124 Uiso 1.0 4 calc R
H16A H 1.0835 0.7564 0.3993 0.1353 Uiso 1.0 4 calc R
H16B H 0.9443 0.7135 0.4146 0.1353 Uiso 1.0 4 calc R
H16C H 1.1095 0.6831 0.4626 0.1353 Uiso 1.0 4 calc R
H17A H 1.2593 0.7642 0.7356 0.1439 Uiso 1.0 4 calc R
H17B H 1.2633 0.8150 0.6246 0.1439 Uiso 1.0 4 calc R
H17C H 1.2950 0.7361 0.6122 0.1439 Uiso 1.0 4 calc R
H18A H 0.6592 0.6555 0.5826 0.1832 Uiso 1.0 4 calc R
H18B H 0.8075 0.6145 0.5837 0.1832 Uiso 1.0 4 calc R
H18C H 0.7552 0.6769 0.4899 0.1832 Uiso 1.0 4 calc R
H19A H 0.7567 0.6780 0.8147 0.1871 Uiso 1.0 4 calc R
H19B H 0.9230 0.7057 0.8718 0.1871 Uiso 1.0 4 calc R
H19C H 0.8962 0.6318 0.8109 0.1871 Uiso 1.0 4 calc 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C8 O1 C21 118.5(3) yes . .
C4 O2 C9 118.1(3) yes . .
O7 N20 C5 116.4(4) yes . .
O7 N20 C11 116.3(4) yes . .
C5 N20 C11 124.8(3) yes . .
C21 C1 C22 120.0(4) yes . 3_675
C3 C2 C13 112.1(3) yes . .
C3 C2 C22 128.0(4) yes . .
C13 C2 C22 119.8(3) yes . .
N23 C3 C2 172.0(5) yes . .
O2 C4 O12 122.9(4) yes . .
O2 C4 C6 111.9(4) yes . .
O12 C4 C6 125.2(4) yes . .
N20 C5 C14 110.4(4) yes . .
N20 C5 C16 109.4(4) yes . .
N20 C5 C17 108.9(4) yes . .
C14 C5 C16 113.6(4) yes . .
C14 C5 C17 106.4(4) yes . .
C16 C5 C17 107.9(4) yes . .
C4 C6 C10 112.6(4) yes . .
C4 C6 C14 114.6(4) yes . .
C10 C6 C14 113.1(4) yes . .
O1 C8 C9 108.1(3) yes . .
O2 C9 C8 112.3(3) yes . .
C6 C10 C11 115.9(4) yes . .
N20 C11 C10 111.8(4) yes . .
N20 C11 C18 107.6(5) yes . .
N20 C11 C19 108.4(4) yes . .
C10 C11 C18 110.7(4) yes . .
C10 C11 C19 111.2(5) yes . .
C18 C11 C19 107.0(5) yes . .
N24 C13 C2 177.8(4) yes . .
C5 C14 C6 115.2(4) yes . .
O1 C21 C1 124.6(4) yes . .
O1 C21 C22 113.7(3) yes . .
C1 C21 C22 121.7(3) yes . .
C1 C22 C2 119.9(4) yes 3_675 .
C1 C22 C21 118.3(3) yes 3_675 .
C2 C22 C21 121.8(3) yes . .
C4 C6 H6 105.094 no . .
C10 C6 H6 105.095 no . .
C14 C6 H6 105.091 no . .
O1 C8 H8A 110.078 no . .
O1 C8 H8B 110.077 no . .
C9 C8 H8A 110.071 no . .
C9 C8 H8B 110.074 no . .
H8A C8 H8B 108.405 no . .
O2 C9 H9A 109.153 no . .
O2 C9 H9B 109.156 no . .
C8 C9 H9A 109.141 no . .
C8 C9 H9B 109.150 no . .
H9A C9 H9B 107.866 no . .
C6 C10 H10A 108.313 no . .
C6 C10 H10B 108.308 no . .
C11 C10 H10A 108.320 no . .
C11 C10 H10B 108.324 no . .
H10A C10 H10B 107.423 no . .
C5 C14 H14A 108.471 no . .
C5 C14 H14B 108.468 no . .
C6 C14 H14A 108.475 no . .
C6 C14 H14B 108.476 no . .
H14A C14 H14B 107.498 no . .
C5 C16 H16A 109.482 no . .
C5 C16 H16B 109.475 no . .
C5 C16 H16C 109.470 no . .
H16A C16 H16B 109.472 no . .
H16A C16 H16C 109.468 no . .
H16B C16 H16C 109.461 no . .
C5 C17 H17A 109.469 no . .
C5 C17 H17B 109.477 no . .
C5 C17 H17C 109.470 no . .
H17A C17 H17B 109.473 no . .
H17A C17 H17C 109.468 no . .
H17B C17 H17C 109.471 no . .
C11 C18 H18A 109.468 no . .
C11 C18 H18B 109.473 no . .
C11 C18 H18C 109.464 no . .
H18A C18 H18B 109.477 no . .
H18A C18 H18C 109.468 no . .
H18B C18 H18C 109.477 no . .
C11 C19 H19A 109.471 no . .
C11 C19 H19B 109.468 no . .
C11 C19 H19C 109.478 no . .
H19A C19 H19B 109.461 no . .
H19A C19 H19C 109.477 no . .
H19B C19 H19C 109.472 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C8 1.431(5) yes .
O1 C21 1.348(4) yes .
O2 C4 1.338(5) yes .
O2 C9 1.438(5) yes .
O7 N20 1.285(5) yes .
O12 C4 1.195(6) yes .
N20 C5 1.471(6) yes .
N20 C11 1.468(6) yes .
N23 C3 1.142(5) yes .
N24 C13 1.137(7) yes .
C1 C21 1.358(5) yes .
C1 C22 1.438(5) yes 3_675
C2 C3 1.423(5) yes .
C2 C13 1.430(6) yes .
C2 C22 1.379(5) yes .
C4 C6 1.517(6) yes .
C5 C14 1.516(6) yes .
C5 C16 1.518(7) yes .
C5 C17 1.520(6) yes .
C6 C10 1.481(7) yes .
C6 C14 1.472(6) yes .
C8 C9 1.492(5) yes .
C10 C11 1.503(6) yes .
C11 C18 1.536(8) yes .
C11 C19 1.522(9) yes .
C21 C22 1.447(5) yes .
C6 H6 0.980 no .
C8 H8A 0.970 no .
C8 H8B 0.970 no .
C9 H9A 0.970 no .
C9 H9B 0.970 no .
C10 H10A 0.970 no .
C10 H10B 0.970 no .
C14 H14A 0.970 no .
C14 H14B 0.970 no .
C16 H16A 0.960 no .
C16 H16B 0.960 no .
C16 H16C 0.960 no .
C17 H17A 0.960 no .
C17 H17B 0.960 no .
C17 H17C 0.960 no .
C18 H18A 0.960 no .
C18 H18B 0.960 no .
C18 H18C 0.960 no .
C19 H19A 0.960 no .
C19 H19B 0.960 no .
C19 H19C 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 O2 2.856(4) no .
O1 N23 3.126(5) no .
O1 C2 2.718(5) no .
O1 C3 2.579(5) no .
O2 N23 3.253(6) no .
O2 C14 2.716(5) no .
O7 C16 2.944(7) no .
O7 C17 2.764(7) no .
O7 C18 2.935(7) no .
O7 C19 2.718(10) no .
O12 C8 3.217(5) no .
O12 C9 2.677(6) no .
O12 C10 2.832(5) no .
N20 C6 2.828(5) no .
N23 C13 3.308(6) no .
N24 C1 3.539(6) no 3_675
N24 C3 3.358(7) no .
N24 C22 3.478(6) no .
C1 C1 2.844(6) no 3_675
C1 C8 2.811(5) no .
C1 C13 2.807(5) no 3_675
C3 C21 3.022(5) no .
C4 C8 3.142(5) no .
C5 C10 2.955(7) no .
C5 C18 3.366(7) no .
C6 C16 3.273(8) no .
C6 C18 3.256(7) no .
C11 C14 2.943(7) no .
C11 C16 3.402(8) no .
C16 C18 3.501(10) no .
C21 C21 2.804(5) no 3_675
C22 C22 2.837(4) no 3_675
O1 O7 3.093(4) no 4_464
O7 O1 3.093(4) no 4_565
O7 C2 3.451(6) no 4_565
O7 C3 3.424(6) no 4_565
O7 C21 3.066(5) no 4_565
O7 C22 3.275(5) no 4_565
O12 N24 3.541(5) no 1_556
O12 C8 3.092(6) no 3_676
N23 C9 3.331(5) no 3_776
N24 O12 3.541(5) no 1_554
N24 C2 3.494(5) no 3_775
N24 C3 3.355(6) no 3_775
N24 C4 3.532(6) no 1_554
N24 C10 3.597(6) no 1_554
N24 C18 3.572(7) no 4_564
C2 O7 3.451(6) no 4_464
C2 N24 3.494(5) no 3_775
C3 O7 3.424(6) no 4_464
C3 N24 3.355(6) no 3_775
C4 N24 3.532(6) no 1_556
C8 O12 3.092(6) no 3_676
C9 N23 3.331(5) no 3_776
C10 N24 3.597(6) no 1_556
C13 C13 3.509(5) no 3_775
C18 N24 3.572(7) no 4_465
C21 O7 3.066(5) no 4_464
C22 O7 3.275(5) no 4_464
O1 H9A 2.5392 no .
O1 H9B 3.2033 no .
O2 H6 2.7147 no .
O2 H8A 2.6250 no .
O2 H8B 3.2610 no .
O2 H14A 2.8557 no .
O2 H14B 2.4063 no .
O7 H16B 3.2261 no .
O7 H16C 2.6982 no .
O7 H17A 2.6101 no .
O7 H17C 2.8280 no .
O7 H18B 2.6393 no .
O7 H18C 3.2886 no .
O7 H19B 2.9072 no .
O7 H19C 2.4425 no .
O12 H6 2.8330 no .
O12 H8A 2.7668 no .
O12 H9A 3.5730 no .
O12 H9B 2.4158 no .
O12 H10A 2.6309 no .
O12 H10B 2.8598 no .
N20 H6 3.0318 no .
N20 H10A 3.2537 no .
N20 H10B 2.8300 no .
N20 H14A 2.7839 no .
N20 H14B 3.2618 no .
N20 H16A 3.2666 no .
N20 H16B 2.6130 no .
N20 H16C 2.6430 no .
N20 H17A 2.4322 no .
N20 H17B 3.2061 no .
N20 H17C 2.8574 no .
N20 H18A 3.2552 no .
N20 H18B 2.5793 no .
N20 H18C 2.6379 no .
N20 H19A 3.2552 no .
N20 H19B 2.6070 no .
N20 H19C 2.6139 no .
N23 H14B 2.8582 no .
N23 H16A 3.5205 no .
C1 H8A 2.7877 no .
C1 H8B 2.7333 no .
C4 H8A 2.9160 no .
C4 H9A 3.1452 no .
C4 H9B 2.4923 no .
C4 H10A 2.6454 no .
C4 H10B 2.6685 no .
C4 H14A 2.7112 no .
C4 H14B 2.6658 no .
C5 H6 2.6797 no .
C5 H10B 3.3524 no .
C5 H18C 3.1595 no .
C6 H16A 3.5766 no .
C6 H16B 3.0583 no .
C6 H18C 2.9819 no .
C10 H14A 2.7202 no .
C10 H14B 3.2814 no .
C10 H18A 2.6991 no .
C10 H18B 3.3227 no .
C10 H18C 2.6763 no .
C10 H19A 2.6578 no .
C10 H19B 2.7107 no .
C10 H19C 3.3173 no .
C11 H6 2.7100 no .
C11 H14A 3.2886 no .
C11 H16B 3.1730 no .
C14 H10A 3.2762 no .
C14 H10B 2.7405 no .
C14 H16A 2.6923 no .
C14 H16B 2.7751 no .
C14 H16C 3.3505 no .
C14 H17A 2.8429 no .
C14 H17B 2.4086 no .
C14 H17C 3.2184 no .
C14 H18C 3.5782 no .
C16 H6 2.9495 no .
C16 H14A 3.3230 no .
C16 H14B 2.5962 no .
C16 H17A 3.2302 no .
C16 H17B 2.8863 no .
C16 H17C 2.4310 no .
C16 H18C 2.9776 no .
C17 H14A 2.4379 no .
C17 H14B 2.7383 no .
C17 H16A 2.6582 no .
C17 H16B 3.2920 no .
C17 H16C 2.6021 no .
C18 H6 2.9484 no .
C18 H10A 2.5274 no .
C18 H10B 3.2934 no .
C18 H16B 2.9251 no .
C18 H19A 2.6634 no .
C18 H19B 3.2988 no .
C18 H19C 2.5919 no .
C19 H10A 2.8198 no .
C19 H10B 2.5144 no .
C19 H18A 2.6282 no .
C19 H18B 2.6328 no .
C19 H18C 3.2973 no .
C21 H8A 2.6253 no .
C21 H8B 2.6438 no .
H6 H10A 2.2292 no .
H6 H10B 2.7642 no .
H6 H14A 2.7599 no .
H6 H14B 2.2374 no .
H6 H16A 3.2430 no .
H6 H16B 2.4903 no .
H6 H18A 3.3334 no .
H6 H18C 2.4194 no .
H8A H9A 2.8161 no .
H8A H9B 2.3529 no .
H8B H9A 2.3431 no .
H8B H9B 2.3039 no .
H10A H14A 3.5964 no .
H10A H18A 2.3819 no .
H10A H18B 3.4379 no .
H10A H18C 2.7069 no .
H10A H19A 2.6549 no .
H10A H19B 3.1993 no .
H10B H14A 2.6438 no .
H10B H18A 3.4421 no .
H10B H18C 3.5957 no .
H10B H19A 2.6568 no .
H10B H19B 2.3952 no .
H10B H19C 3.4332 no .
H14A H16A 3.4576 no .
H14A H17A 2.5876 no .
H14A H17B 2.2756 no .
H14A H17C 3.3618 no .
H14B H16A 2.3963 no .
H14B H16B 2.8704 no .
H14B H16C 3.4772 no .
H14B H17A 3.3526 no .
H14B H17B 2.4430 no .
H14B H17C 3.4081 no .
H16A H17A 3.5675 no .
H16A H17B 2.7835 no .
H16A H17C 2.6000 no .
H16B H17C 3.3519 no .
H16B H18B 3.1502 no .
H16B H18C 2.2271 no .
H16C H17A 3.3021 no .
H16C H17B 3.1971 no .
H16C H17C 2.2442 no .
H16C H18C 3.3373 no .
H18A H19A 2.4730 no .
H18A H19B 3.5258 no .
H18A H19C 2.8407 no .
H18B H19A 2.9517 no .
H18B H19B 3.4964 no .
H18B H19C 2.4016 no .
H18C H19A 3.5346 no .
H18C H19C 3.4818 no .
O2 H9A 3.1048 no 3_776
O7 H6 3.2036 no 4_565
O7 H8A 3.2020 no 4_565
O12 H8A 2.9271 no 3_676
O12 H8B 2.4425 no 3_676
O12 H9B 3.4515 no 3_676
O12 H19B 3.3761 no 4_464
O12 H19C 3.2470 no 4_464
N23 H9A 2.9060 no 3_776
N23 H9B 2.9978 no 3_776
N23 H18A 3.2744 no 4_564
N23 H19A 3.0435 no 4_564
N24 H10B 2.7269 no 1_554
N24 H14A 3.2292 no 1_554
N24 H18A 3.0075 no 4_564
N24 H18C 3.4988 no 4_564
C1 H16C 3.2181 no 2_655
C1 H18B 2.8643 no 4_464
C2 H16C 3.1556 no 4_464
C2 H18B 3.5218 no 2_655
C3 H17C 3.5436 no 4_464
C3 H18A 3.3834 no 4_564
C4 H19C 3.5655 no 4_464
C8 H17B 3.4445 no 3_776
C8 H19C 3.4759 no 4_464
C9 H14B 3.4157 no 3_776
C9 H17B 3.5573 no 3_776
C13 H10B 3.3990 no 1_554
C13 H16C 3.2555 no 4_464
C13 H18A 3.1651 no 4_564
C14 H9A 3.1254 no 3_776
C16 H17A 3.0295 no 4_464
C16 H19A 3.3187 no 4_564
C17 H16B 3.0388 no 4_565
C19 H8A 3.5074 no 4_565
C19 H9B 3.5938 no 2_646
C19 H16A 3.2233 no 4_465
C21 H18B 3.5335 no 2_655
C21 H18B 3.3054 no 4_464
C22 H16C 3.1811 no 4_464
C22 H18B 3.0010 no 2_655
H6 O7 3.2036 no 4_464
H6 H17A 2.9099 no 4_464
H6 H19B 3.1631 no 4_464
H8A O7 3.2020 no 4_464
H8A O12 2.9271 no 3_676
H8A C19 3.5074 no 4_464
H8A H8A 3.5508 no 3_676
H8A H9B 2.9323 no 3_676
H8A H19C 2.5618 no 4_464
H8B O12 2.4425 no 3_676
H8B H17B 2.7654 no 3_776
H9A O2 3.1048 no 3_776
H9A N23 2.9060 no 3_776
H9A C14 3.1254 no 3_776
H9A H9A 3.3044 no 3_776
H9A H14A 2.8703 no 3_776
H9A H14B 2.4856 no 3_776
H9A H17B 3.0125 no 3_776
H9B O12 3.4515 no 3_676
H9B N23 2.9978 no 3_776
H9B C19 3.5938 no 2_656
H9B H8A 2.9323 no 3_676
H9B H19A 3.3568 no 2_656
H9B H19C 3.0007 no 2_656
H10A H16A 3.2648 no 4_465
H10A H17C 3.5010 no 1_455
H10A H19B 3.1702 no 4_464
H10B N24 2.7269 no 1_556
H10B C13 3.3990 no 1_556
H10B H16A 3.3046 no 4_465
H10B H16C 3.4716 no 4_465
H14A N24 3.2292 no 1_556
H14A H9A 2.8703 no 3_776
H14B C9 3.4157 no 3_776
H14B H9A 2.4856 no 3_776
H14B H19A 3.5432 no 4_564
H16A C19 3.2233 no 4_564
H16A H10A 3.2648 no 4_564
H16A H10B 3.3046 no 4_564
H16A H17A 3.0268 no 4_464
H16A H17C 3.4833 no 4_464
H16A H19A 2.4054 no 4_564
H16A H19B 3.2840 no 4_564
H16B C17 3.0388 no 4_464
H16B H17A 2.2365 no 4_464
H16B H17B 3.1770 no 4_464
H16B H17C 3.3390 no 4_464
H16C C1 3.2181 no 2_645
H16C C2 3.1556 no 4_565
H16C C13 3.2555 no 4_565
H16C C22 3.1811 no 4_565
H16C H10B 3.4716 no 4_564
H16C H19A 3.5853 no 4_564
H17A C16 3.0295 no 4_565
H17A H6 2.9099 no 4_565
H17A H16A 3.0268 no 4_565
H17A H16B 2.2365 no 4_565
H17A H18C 3.0058 no 4_565
H17B C8 3.4445 no 3_776
H17B C9 3.5573 no 3_776
H17B H8B 2.7654 no 3_776
H17B H9A 3.0125 no 3_776
H17B H16B 3.1770 no 4_565
H17B H19A 3.3624 no 4_564
H17B H19B 3.4834 no 4_564
H17C C3 3.5436 no 4_565
H17C H10A 3.5010 no 1_655
H17C H16A 3.4833 no 4_565
H17C H16B 3.3390 no 4_565
H17C H19A 3.5716 no 4_564
H17C H19B 3.3490 no 4_564
H18A N23 3.2744 no 4_465
H18A N24 3.0075 no 4_465
H18A C3 3.3834 no 4_465
H18A C13 3.1651 no 4_465
H18B C1 2.8643 no 4_565
H18B C2 3.5218 no 2_645
H18B C21 3.5335 no 2_645
H18B C21 3.3054 no 4_565
H18B C22 3.0010 no 2_645
H18C N24 3.4988 no 4_465
H18C H17A 3.0058 no 4_464
H19A N23 3.0435 no 4_465
H19A C16 3.3187 no 4_465
H19A H9B 3.3568 no 2_646
H19A H14B 3.5432 no 4_465
H19A H16A 2.4054 no 4_465
H19A H16C 3.5853 no 4_465
H19A H17B 3.3624 no 4_465
H19A H17C 3.5716 no 4_465
H19B O12 3.3761 no 4_565
H19B H6 3.1631 no 4_565
H19B H10A 3.1702 no 4_565
H19B H16A 3.2840 no 4_465
H19B H17B 3.4834 no 4_465
H19B H17C 3.3490 no 4_465
H19C O12 3.2470 no 4_565
H19C C4 3.5655 no 4_565
H19C C8 3.4759 no 4_565
H19C H8A 2.5618 no 4_565
H19C H9B 3.0007 no 2_646
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 O1 C21 C1 8.1(4) no . . .
C8 O1 C21 C22 -173.4(3) no . . .
C21 O1 C8 C9 178.5(3) no . . .
C4 O2 C9 C8 -83.6(4) no . . .
C9 O2 C4 O12 0.9(5) no . . .
C9 O2 C4 C6 179.2(3) no . . .
O7 N20 C5 C14 -165.5(3) no . . .
O7 N20 C5 C16 68.8(4) no . . .
O7 N20 C5 C17 -49.0(5) no . . .
O7 N20 C11 C10 167.6(4) no . . .
O7 N20 C11 C18 -70.7(5) no . . .
O7 N20 C11 C19 44.8(5) no . . .
C5 N20 C11 C10 -31.1(5) no . . .
C5 N20 C11 C18 90.6(4) no . . .
C5 N20 C11 C19 -153.9(3) no . . .
C11 N20 C5 C14 33.2(5) no . . .
C11 N20 C5 C16 -92.5(4) no . . .
C11 N20 C5 C17 149.8(4) no . . .
C21 C1 C22 C2 -176.5(3) no . 3_675 3_675
C21 C1 C22 C21 2.3(4) no . 3_675 3_675
C22 C1 C21 O1 176.0(3) no 3_675 . .
C22 C1 C21 C22 -2.4(5) no 3_675 . .
C3 C2 C22 C1 -172.4(3) no . . 3_675
C3 C2 C22 C21 6.4(6) no . . .
C13 C2 C22 C1 4.7(5) no . . 3_675
C13 C2 C22 C21 -176.6(3) no . . .
O2 C4 C6 C10 161.6(3) no . . .
O2 C4 C6 C14 30.4(4) no . . .
O12 C4 C6 C10 -20.1(5) no . . .
O12 C4 C6 C14 -151.3(4) no . . .
N20 C5 C14 C6 -42.0(5) no . . .
C16 C5 C14 C6 81.3(5) no . . .
C17 C5 C14 C6 -160.1(4) no . . .
C4 C6 C10 C11 178.4(3) no . . .
C4 C6 C14 C5 -176.8(4) no . . .
C10 C6 C14 C5 52.2(5) no . . .
C14 C6 C10 C11 -49.6(5) no . . .
O1 C8 C9 O2 -63.4(4) no . . .
C6 C10 C11 N20 37.2(5) no . . .
C6 C10 C11 C18 -82.7(4) no . . .
C6 C10 C11 C19 158.5(3) no . . .
O1 C21 C22 C1 -176.2(3) no . . 3_675
O1 C21 C22 C2 5.0(4) no . . .
C1 C21 C22 C1 2.3(5) no . . 3_675
C1 C21 C22 C2 -176.5(3) no . . .
