#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:11:19 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023285.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_2023285
loop_
_publ_author_name
'Shibata, Hiroki'
'Sakon, Aya'
'Takata, Noriyuki'
'Takiyama, Hiroshi'
_publ_section_title
;
 Crystal structures of two different multi-component crystals consisting
 of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid
;
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1146
_journal_page_last               1150
_journal_paper_doi               10.1107/S2056989024009794
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C20 H22 N O4, 1.5 C4 H4 O4'
_chemical_formula_moiety         'C20 H22 N O4, C4 H4 O4, 0.5(C4 H2 O4)'
_chemical_formula_sum            'C26 H27 N O10'
_chemical_formula_weight         513.48
_chemical_name_systematic
;
[1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline--fumaric acid (1/1.5)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                91.606(2)
_cell_angle_beta                 104.980(2)
_cell_angle_gamma                97.823(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5290(2)
_cell_length_b                   10.5445(3)
_cell_length_c                   12.6509(4)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      68.0650
_cell_measurement_theta_min      3.6290
_cell_volume                     1213.86(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10089
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.024
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0467
_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)+(0.0609P)²+0.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3457
_reflns_number_total             4366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ox2007.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2023284--2023285.cif.'
_cod_original_cell_volume        1213.87(6)
_cod_database_code               2023285
_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'
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
N N1 0.46197(17) 0.81758(17) 0.51609(18) 0.0444(5) Uani d 1 . .
H H1 0.543685 0.850236 0.500466 0.053 Uiso calc 1 . .
C C2 0.3393(2) 0.79572(18) 0.43509(19) 0.0359(5) Uani d 1 . .
C C3 0.20717(19) 0.74256(17) 0.45885(17) 0.0303(4) Uani d 1 . .
C C4 0.07358(18) 0.71542(17) 0.37492(16) 0.0286(4) Uani d 1 . .
H H4 0.073022 0.730035 0.301067 0.034 Uiso calc 1 . .
C C5 -0.05396(18) 0.66853(17) 0.39956(16) 0.0289(4) Uani d 1 . .
C C6 -0.05444(19) 0.64893(17) 0.51115(17) 0.0301(4) Uani d 1 . .
C C7 0.0738(2) 0.67300(17) 0.59334(17) 0.0326(4) Uani d 1 . .
H H7 0.072747 0.659166 0.667034 0.039 Uiso calc 1 . .
C C8 0.2077(2) 0.71842(17) 0.56852(17) 0.0320(4) Uani d 1 . .
C C9 0.3442(2) 0.7438(2) 0.6496(2) 0.0430(5) Uani d 1 . .
H H9 0.349081 0.726778 0.723680 0.052 Uiso calc 1 . .
C C10 0.4681(2) 0.7924(2) 0.6211(2) 0.0492(6) Uani d 1 . .
H H10 0.559426 0.808756 0.675412 0.059 Uiso calc 1 . .
C C11 0.3489(2) 0.83103(18) 0.3232(2) 0.0404(5) Uani d 1 . .
H H11A 0.440287 0.891577 0.330194 0.049 Uiso calc 1 . .
H H11B 0.264971 0.875706 0.289528 0.049 Uiso calc 1 . .
C C12 0.3477(2) 0.71580(18) 0.24786(19) 0.0356(5) Uani d 1 . .
C C13 0.2463(2) 0.69676(18) 0.14486(19) 0.0359(5) Uani d 1 . .
H H13 0.176960 0.754304 0.123955 0.043 Uiso calc 1 . .
C C14 0.2456(2) 0.59499(19) 0.07283(18) 0.0352(4) Uani d 1 . .
C C15 0.3481(2) 0.50903(18) 0.10481(17) 0.0338(4) Uani d 1 . .
C C16 0.4475(2) 0.52812(18) 0.20657(17) 0.0342(4) Uani d 1 . .
H H16 0.515980 0.470031 0.228377 0.041 Uiso calc 1 . .
C C17 0.4487(2) 0.63203(18) 0.27815(18) 0.0343(4) Uani d 1 . .
H H17 0.518893 0.645061 0.347593 0.041 Uiso calc 1 . .
O O18 0.15271(16) 0.56999(14) -0.02976(13) 0.0416(4) Uani d 1 . .
C C19 0.0454(2) 0.6537(2) -0.0642(2) 0.0451(5) Uani d 1 . .
H H19A -0.018009 0.622919 -0.137013 0.068 Uiso calc 1 . .
H H19B 0.095157 0.740628 -0.067495 0.068 Uiso calc 1 . .
H H19C -0.014298 0.654835 -0.011816 0.068 Uiso calc 1 . .
O O20 0.33975(16) 0.41301(14) 0.02746(12) 0.0415(4) Uani d 1 . .
C C21 0.4403(3) 0.3231(2) 0.05620(19) 0.0458(5) Uani d 1 . .
H H21A 0.429616 0.263692 -0.007301 0.069 Uiso calc 1 . .
H H21B 0.419471 0.274827 0.116846 0.069 Uiso calc 1 . .
H H21C 0.540978 0.369063 0.078816 0.069 Uiso calc 1 . .
O O22 -0.18676(13) 0.63998(14) 0.32630(12) 0.0370(3) Uani d 1 . .
C C23 -0.1929(2) 0.6669(3) 0.21502(19) 0.0514(6) Uani d 1 . .
H H23A -0.295060 0.649292 0.170510 0.077 Uiso calc 1 . .
H H23B -0.133712 0.612563 0.186378 0.077 Uiso calc 1 . .
H H23C -0.154234 0.757365 0.212015 0.077 Uiso calc 1 . .
O O24 -0.18929(14) 0.60799(13) 0.52392(12) 0.0375(3) Uani d 1 . .
C C25 -0.2027(3) 0.6004(2) 0.63391(19) 0.0451(5) Uani d 1 . .
H H25A -0.305854 0.573898 0.632334 0.068 Uiso calc 1 . .
H H25B -0.167756 0.684678 0.673616 0.068 Uiso calc 1 . .
H H25C -0.143486 0.537523 0.670996 0.068 Uiso calc 1 . .
C C34 0.6558(2) 1.03159(19) 0.13490(18) 0.0369(5) Uani d 1 . .
O O35 0.60430(18) 0.93880(15) 0.18930(13) 0.0484(4) Uani d 1 . .
H H35 0.654420 0.946279 0.254974 0.073 Uiso calc 1 . .
O O36 0.76487(17) 1.10891(15) 0.17335(14) 0.0477(4) Uani d 1 . .
C C37 0.5660(2) 1.03429(18) 0.02071(18) 0.0368(5) Uani d 1 . .
H H37 0.605453 1.088822 -0.026367 0.044 Uiso calc 1 . .
C C38 0.9160(2) 0.9597(2) 0.8450(2) 0.0504(6) Uani d 1 . .
O O39A 0.9425(5) 1.0085(3) 0.7594(3) 0.0410(9) Uani d 0.598(9) A 1
H H39A 0.883696 0.969476 0.703076 0.062 Uiso calc 0.598(9) A 1
O O39B 0.9637(9) 1.0502(9) 0.7980(9) 0.091(3) Uani d 0.402(9) A 2
O O40A 0.8223(6) 0.8669(5) 0.8449(3) 0.0554(11) Uani d 0.598(9) A 1
O O40B 0.8172(9) 0.8612(7) 0.8033(9) 0.095(3) Uani d 0.402(9) A 2
H H40B 0.804(10) 0.868(7) 0.7354(12) 0.142 Uiso d 0.402(9) A 2
C C41A 1.0105(5) 1.0188(5) 0.9512(4) 0.0314(11) Uani d 0.598(9) A 1
H H41A 1.088580 1.085283 0.951450 0.038 Uiso calc 0.598(9) A 1
C C41B 0.9522(9) 0.9608(9) 0.9704(8) 0.047(2) Uani d 0.402(9) A 2
H H41B 0.898144 0.898230 1.002913 0.057 Uiso calc 0.402(9) A 2
C C30 0.7944(2) 0.94153(17) 0.48749(18) 0.0334(4) Uani d 1 . .
O O31 0.69127(18) 0.92626(15) 0.40213(14) 0.0491(4) Uani d 1 . .
O O32 0.77542(17) 0.91662(14) 0.57896(13) 0.0448(4) Uani d 1 . .
C C33A 0.9361(4) 0.9954(2) 0.4628(4) 0.0278(11) Uani d 0.742(11) B 1
H H33A 0.933667 1.023721 0.391822 0.033 Uiso calc 0.742(11) B 1
C C33B 0.9632(11) 0.9786(7) 0.5352(10) 0.030(3) Uani d 0.258(11) B 2
H H33B 1.010435 0.971108 0.610235 0.036 Uiso calc 0.258(11) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
C2 N1 H1 . . 118.2 ?
C2 N1 C10 . . 123.56(18) ?
C10 N1 H1 . . 118.2 ?
N1 C2 C3 . . 118.9(2) ?
N1 C2 C11 . . 117.53(17) ?
C3 C2 C11 . . 123.60(18) ?
C2 C3 C4 . . 121.08(19) ?
C2 C3 C8 . . 119.45(18) ?
C8 C3 C4 . . 119.47(16) ?
C3 C4 H4 . . 119.8 ?
C5 C4 C3 . . 120.47(18) ?
C5 C4 H4 . . 119.8 ?
C4 C5 C6 . . 120.03(17) ?
O22 C5 C4 . . 125.26(18) ?
O22 C5 C6 . . 114.68(15) ?
C7 C6 C5 . . 120.41(16) ?
O24 C6 C5 . . 113.56(16) ?
O24 C6 C7 . . 126.02(18) ?
C6 C7 H7 . . 119.9 ?
C6 C7 C8 . . 120.11(19) ?
C8 C7 H7 . . 119.9 ?
C3 C8 C9 . . 117.70(18) ?
C7 C8 C3 . . 119.43(17) ?
C7 C8 C9 . . 122.9(2) ?
C8 C9 H9 . . 120.0 ?
C10 C9 C8 . . 120.0(2) ?
C10 C9 H9 . . 120.0 ?
N1 C10 C9 . . 120.4(2) ?
N1 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C2 C11 H11A . . 109.0 ?
C2 C11 H11B . . 109.0 ?
C2 C11 C12 . . 113.08(16) ?
H11A C11 H11B . . 107.8 ?
C12 C11 H11A . . 109.0 ?
C12 C11 H11B . . 109.0 ?
C13 C12 C11 . . 119.44(18) ?
C17 C12 C11 . . 121.0(2) ?
C17 C12 C13 . . 119.51(19) ?
C12 C13 H13 . . 119.6 ?
C14 C13 C12 . . 120.86(18) ?
C14 C13 H13 . . 119.6 ?
C13 C14 C15 . . 119.3(2) ?
O18 C14 C13 . . 125.05(18) ?
O18 C14 C15 . . 115.65(18) ?
C16 C15 C14 . . 119.54(19) ?
O20 C15 C14 . . 114.80(19) ?
O20 C15 C16 . . 125.64(17) ?
C15 C16 H16 . . 119.6 ?
C15 C16 C17 . . 120.76(18) ?
C17 C16 H16 . . 119.6 ?
C12 C17 C16 . . 120.0(2) ?
C12 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C14 O18 C19 . . 117.23(17) ?
O18 C19 H19A . . 109.5 ?
O18 C19 H19B . . 109.5 ?
O18 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C15 O20 C21 . . 116.92(17) ?
O20 C21 H21A . . 109.5 ?
O20 C21 H21B . . 109.5 ?
O20 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C5 O22 C23 . . 116.43(14) ?
O22 C23 H23A . . 109.5 ?
O22 C23 H23B . . 109.5 ?
O22 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C6 O24 C25 . . 117.25(16) ?
O24 C25 H25A . . 109.5 ?
O24 C25 H25B . . 109.5 ?
O24 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O35 C34 C37 . . 113.63(18) ?
O36 C34 O35 . . 124.4(2) ?
O36 C34 C37 . . 121.98(19) ?
C34 O35 H35 . . 109.5 ?
C34 C37 H37 . . 117.7 ?
C37 C37 C34 2_675 . 124.6(2) ?
C37 C37 H37 2_675 . 117.7 ?
O39A C38 C41A . . 116.0(3) ?
O39B C38 O40B . . 128.8(6) ?
O39B C38 C41B . . 121.7(6) ?
O40A C38 O39A . . 125.4(3) ?
O40A C38 C41A . . 118.6(3) ?
O40B C38 C41B . . 108.9(6) ?
C38 O39A H39A . . 109.5 ?
C38 O40B H40B . . 102(4) ?
C38 C41A H41A . . 118.9 ?
C41A C41A C38 2_777 . 122.3(7) ?
C41A C41A H41A 2_777 . 118.9 ?
C38 C41B H41B . . 118.9 ?
C41B C41B C38 2_777 . 122.2(15) ?
C41B C41B H41B 2_777 . 118.9 ?
O31 C30 C33A . . 110.7(2) ?
O31 C30 C33B . . 145.1(5) ?
O32 C30 O31 . . 122.17(17) ?
O32 C30 C33A . . 127.1(2) ?
O32 C30 C33B . . 92.6(5) ?
C30 C33A H33A . . 119.1 ?
C33A C33A C30 2_776 . 121.9(4) ?
C33A C33A H33A 2_776 . 119.1 ?
C30 C33B H33B . . 122.1 ?
C33B C33B C30 2_776 . 115.7(13) ?
C33B C33B H33B 2_776 . 122.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 H1 . 0.8800 ?
N1 C2 . 1.328(3) ?
N1 C10 . 1.350(3) ?
C2 C3 . 1.415(3) ?
C2 C11 . 1.496(3) ?
C3 C4 . 1.419(3) ?
C3 C8 . 1.416(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.364(3) ?
C5 C6 . 1.434(3) ?
C5 O22 . 1.351(2) ?
C6 C7 . 1.372(3) ?
C6 O24 . 1.351(2) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.416(3) ?
C8 C9 . 1.420(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.361(4) ?
C10 H10 . 0.9500 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.520(3) ?
C12 C13 . 1.398(3) ?
C12 C17 . 1.383(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.386(3) ?
C14 C15 . 1.413(3) ?
C14 O18 . 1.364(3) ?
C15 C16 . 1.378(3) ?
C15 O20 . 1.368(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.399(3) ?
C17 H17 . 0.9500 ?
O18 C19 . 1.432(2) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
O20 C21 . 1.427(2) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
O22 C23 . 1.432(3) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
O24 C25 . 1.433(3) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C34 O35 . 1.324(2) ?
C34 O36 . 1.211(3) ?
C34 C37 . 1.480(3) ?
O35 H35 . 0.8400 ?
C37 C37 2_675 1.331(4) ?
C37 H37 . 0.9500 ?
C38 O39A . 1.280(4) ?
C38 O39B . 1.235(5) ?
C38 O40A . 1.231(4) ?
C38 O40B . 1.300(5) ?
C38 C41A . 1.476(6) ?
C38 C41B . 1.533(10) ?
O39A H39A . 0.8400 ?
O40B H40B . 0.843(5) ?
C41A C41A 2_777 1.362(9) ?
C41A H41A . 0.9500 ?
C41B C41B 2_777 1.218(17) ?
C41B H41B . 0.9500 ?
C30 O31 . 1.248(3) ?
C30 O32 . 1.246(3) ?
C30 C33A . 1.504(3) ?
C30 C33B . 1.555(10) ?
C33A C33A 2_776 1.322(8) ?
C33A H33A . 0.9500 ?
C33B C33B 2_776 1.32(2) ?
C33B H33B . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O31 . 0.88 2.20 3.034(3) 159
N1 H1 O32 . 0.88 2.18 2.919(2) 141
O35 H35 O31 . 0.84 1.83 2.617(2) 156
O39A H39A O32 . 0.84 1.67 2.502(4) 169
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . -178.96(16) ?
N1 C2 C3 C8 . . . . 2.3(3) ?
N1 C2 C11 C12 . . . . 103.3(2) ?
C2 N1 C10 C9 . . . . -1.0(3) ?
C2 C3 C4 C5 . . . . -177.63(17) ?
C2 C3 C8 C7 . . . . 175.96(16) ?
C2 C3 C8 C9 . . . . -2.8(3) ?
C2 C11 C12 C13 . . . . 127.20(19) ?
C2 C11 C12 C17 . . . . -55.0(2) ?
C3 C2 C11 C12 . . . . -77.7(2) ?
C3 C4 C5 C6 . . . . 1.4(3) ?
C3 C4 C5 O22 . . . . 179.76(16) ?
C3 C8 C9 C10 . . . . 1.5(3) ?
C4 C3 C8 C7 . . . . -2.8(3) ?
C4 C3 C8 C9 . . . . 178.42(16) ?
C4 C5 C6 C7 . . . . -2.2(3) ?
C4 C5 C6 O24 . . . . 177.01(16) ?
C4 C5 O22 C23 . . . . -2.8(3) ?
C5 C6 C7 C8 . . . . 0.5(3) ?
C5 C6 O24 C25 . . . . -172.83(16) ?
C6 C5 O22 C23 . . . . 175.66(18) ?
C6 C7 C8 C3 . . . . 2.0(3) ?
C6 C7 C8 C9 . . . . -179.28(17) ?
C7 C6 O24 C25 . . . . 6.3(3) ?
C7 C8 C9 C10 . . . . -177.25(18) ?
C8 C3 C4 C5 . . . . 1.1(3) ?
C8 C9 C10 N1 . . . . 0.4(3) ?
C10 N1 C2 C3 . . . . -0.3(3) ?
C10 N1 C2 C11 . . . . 178.75(18) ?
C11 C2 C3 C4 . . . . 2.0(3) ?
C11 C2 C3 C8 . . . . -176.73(16) ?
C11 C12 C13 C14 . . . . 177.90(16) ?
C11 C12 C17 C16 . . . . -178.71(16) ?
C12 C13 C14 C15 . . . . 0.6(3) ?
C12 C13 C14 O18 . . . . -178.84(17) ?
C13 C12 C17 C16 . . . . -0.9(3) ?
C13 C14 C15 C16 . . . . -0.4(3) ?
C13 C14 C15 O20 . . . . -179.14(16) ?
C13 C14 O18 C19 . . . . -1.7(3) ?
C14 C15 C16 C17 . . . . -0.5(3) ?
C14 C15 O20 C21 . . . . -179.53(17) ?
C15 C14 O18 C19 . . . . 178.86(16) ?
C15 C16 C17 C12 . . . . 1.1(3) ?
C16 C15 O20 C21 . . . . 1.8(3) ?
C17 C12 C13 C14 . . . . 0.1(3) ?
O18 C14 C15 C16 . . . . 179.10(16) ?
O18 C14 C15 O20 . . . . 0.3(2) ?
O20 C15 C16 C17 . . . . 178.15(16) ?
O22 C5 C6 C7 . . . . 179.25(16) ?
O22 C5 C6 O24 . . . . -1.5(2) ?
O24 C6 C7 C8 . . . . -178.63(17) ?
O35 C34 C37 C37 . . . 2_675 10.4(3) ?
O36 C34 C37 C37 . . . 2_675 -168.9(2) ?
O39A C38 C41A C41A . . . 2_777 176.4(4) ?
O39B C38 C41B C41B . . . 2_777 -12.6(10) ?
O40A C38 C41A C41A . . . 2_777 -5.6(6) ?
O40B C38 C41B C41B . . . 2_777 175.7(8) ?
O31 C30 C33A C33A . . . 2_776 -171.1(3) ?
O31 C30 C33B C33B . . . 2_776 7.3(12) ?
O32 C30 C33A C33A . . . 2_776 10.5(4) ?
O32 C30 C33B C33B . . . 2_776 -176.6(8) ?
