#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101873.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_8101873
loop_
_publ_author_name
'Cao, D.-X.'
'Chen, H.-Y.'
'Li, G.-Z.'
'Wang, Y.-H.'
'Liu, Z.-Q.'
_publ_section_title
;
Crystal structure of trans-4-[4-(N,N-diethylamino)-2-hydroxystyryl]-
N-methylpyridinium iodide monohydrate acetonitrile hemisolvate, 
(C₁₈H₂₃N₂O)I · H₂O · ½CH₃CN
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               593
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C19 H26.5 I N2.5 O2'
_chemical_formula_weight         448.83
_chemical_name_systematic
; 
trans-4-[4-(N,N-diethylamino)-2-hydroxy-styryl]-N-methylpyridinium iodide 
monohydrate acetonitrile hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.341(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   35.970(4)
_cell_length_b                   11.6270(15)
_cell_length_c                   22.081(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.17
_cell_volume                     8413.9(19)
_computing_cell_refinement       'Bruker XSCANS(Bruker,1996)'
_computing_data_collection       'Bruker XSCANS(Bruker,1996)'
_computing_data_reduction        'Bruker SHELXTL(Bruker,1996)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL(Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9210
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1996)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3200
_reflns_number_total             7946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1653.cff
_cod_data_source_block           12671653
_cod_original_cell_volume        8413.9(18)
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'C19 H26.50 I N2.50 O2'
_cod_database_code               8101873
loop_
_symmetry_equiv_pos_as_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_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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.2500 0.2500 0.0000 0.0823(3) Uani 1 4 c d S . .
I2 I 0.094566(15) 0.34692(5) 0.03218(2) 0.07875(19) Uani 1 8 f d . . .
I3 I -0.0089(3) 0.69620(10) 0.2574(3) 0.159(2) Uani 0.50 8 f d P . .
O1 O 0.11947(14) 0.3313(4) 0.4000(2) 0.0722(14) Uani 1 8 f d . . .
H1D H 0.1017 0.3790 0.3956 0.087 Uiso 1 8 f calc R . .
N1 N 0.30783(14) 0.1465(4) 0.3818(2) 0.0481(12) Uani 1 8 f d . . .
N2 N 0.06585(17) 0.1675(5) 0.5478(3) 0.0668(16) Uani 1 8 f d . . .
C1 C 0.33912(18) 0.1553(6) 0.3550(3) 0.0681(19) Uani 1 8 f d . . .
H1A H 0.3439 0.2349 0.3490 0.102 Uiso 1 8 f calc R . .
H1B H 0.3298 0.1163 0.3130 0.102 Uiso 1 8 f calc R . .
H1C H 0.3640 0.1205 0.3855 0.102 Uiso 1 8 f calc R . .
C2 C 0.2748(2) 0.2139(6) 0.3584(3) 0.0609(18) Uani 1 8 f d . . .
H2A H 0.2720 0.2668 0.3252 0.073 Uiso 1 8 f calc R . .
C3 C 0.24537(19) 0.2077(5) 0.3816(3) 0.0556(17) Uani 1 8 f d . . .
H3A H 0.2229 0.2563 0.3643 0.067 Uiso 1 8 f calc R . .
C4 C 0.31175(19) 0.0696(6) 0.4286(3) 0.0570(17) Uani 1 8 f d . . .
H4A H 0.3344 0.0215 0.4441 0.068 Uiso 1 8 f calc R . .
C5 C 0.28344(18) 0.0592(5) 0.4547(3) 0.0522(16) Uani 1 8 f d . . .
H5A H 0.2874 0.0059 0.4882 0.063 Uiso 1 8 f calc R . .
C6 C 0.24860(18) 0.1284(5) 0.4313(3) 0.0440(15) Uani 1 8 f d . . .
C7 C 0.21838(18) 0.1188(5) 0.4581(3) 0.0484(16) Uani 1 8 f d . . .
H7A H 0.2224 0.0610 0.4893 0.058 Uiso 1 8 f calc R . .
C8 C 0.18513(18) 0.1842(5) 0.4428(3) 0.0473(16) Uani 1 8 f d . . .
H8A H 0.1815 0.2420 0.4117 0.057 Uiso 1 8 f calc R . .
C9 C 0.15438(18) 0.1766(5) 0.4682(3) 0.0442(15) Uani 1 8 f d . . .
C10 C 0.12118(18) 0.2528(5) 0.4471(3) 0.0492(15) Uani 1 8 f d . . .
C11 C 0.09192(17) 0.2504(5) 0.4724(3) 0.0504(16) Uani 1 8 f d . . .
H11A H 0.0705 0.3030 0.4573 0.060 Uiso 1 8 f calc R . .
C12 C 0.15563(19) 0.0959(5) 0.5162(3) 0.0544(17) Uani 1 8 f d . . .
H12A H 0.1769 0.0428 0.5310 0.065 Uiso 1 8 f calc R . .
C13 C 0.12712(19) 0.0913(5) 0.5423(3) 0.0532(16) Uani 1 8 f d . . .
H13A H 0.1296 0.0366 0.5744 0.064 Uiso 1 8 f calc R . .
C14 C 0.09428(19) 0.1685(5) 0.5210(3) 0.0529(17) Uani 1 8 f d . . .
C15 C 0.0296(2) 0.2395(6) 0.5228(3) 0.076(2) Uani 1 8 f d . . .
H15A H 0.0075 0.1985 0.5276 0.091 Uiso 1 8 f calc R . .
H15B H 0.0216 0.2531 0.4758 0.091 Uiso 1 8 f calc R . .
C16 C 0.0352(2) 0.3521(6) 0.5572(4) 0.105(3) Uani 1 8 f d . . .
H16A H 0.0099 0.3935 0.5400 0.157 Uiso 1 8 f calc R . .
H16B H 0.0556 0.3960 0.5497 0.157 Uiso 1 8 f calc R . .
H16C H 0.0438 0.3397 0.6040 0.157 Uiso 1 8 f calc R . .
C17 C 0.0723(2) 0.0959(6) 0.6078(4) 0.076(2) Uani 1 8 f d . . .
H17A H 0.1011 0.0928 0.6367 0.091 Uiso 1 8 f calc R . .
H17B H 0.0582 0.1310 0.6324 0.091 Uiso 1 8 f calc R . .
C18 C 0.0565(2) -0.0231(7) 0.5879(4) 0.104(3) Uani 1 8 f d . . .
H18A H 0.0605 -0.0672 0.6269 0.156 Uiso 1 8 f calc R . .
H18B H 0.0709 -0.0587 0.5647 0.156 Uiso 1 8 f calc R . .
H18C H 0.0279 -0.0200 0.5593 0.156 Uiso 1 8 f calc R . .
O2 O 0.31411(13) 0.5733(4) 0.3205(2) 0.0709(13) Uani 1 8 f d . . .
H2B H 0.3102 0.6111 0.3486 0.085 Uiso 1 8 f calc R . .
N3 N 0.42782(16) 0.4444(5) 0.1300(3) 0.0524(13) Uani 1 8 f d . . .
N4 N 0.17908(14) 0.4455(4) 0.2824(2) 0.0550(14) Uani 1 8 f d . . .
C19 C 0.46136(19) 0.4371(7) 0.1077(3) 0.089(3) Uani 1 8 f d . . .
H19A H 0.4517 0.3994 0.0653 0.133 Uiso 1 8 f calc R . .
H19B H 0.4836 0.3941 0.1396 0.133 Uiso 1 8 f calc R . .
H19C H 0.4705 0.5132 0.1038 0.133 Uiso 1 8 f calc R . .
C20 C 0.3938(2) 0.3863(6) 0.0984(3) 0.071(2) Uani 1 8 f d . . .
H20A H 0.3907 0.3427 0.0613 0.085 Uiso 1 8 f calc R . .
C21 C 0.3630(2) 0.3897(7) 0.1198(5) 0.088(3) Uani 1 8 f d . A .
H21A H 0.3391 0.3486 0.0965 0.105 Uiso 1 8 f calc R . .
C22 C 0.4326(2) 0.5065(6) 0.1834(3) 0.070(2) Uani 1 8 f d . . .
H22A H 0.4565 0.5480 0.2055 0.084 Uiso 1 8 f calc R . .
C23 C 0.4026(3) 0.5095(7) 0.2057(4) 0.087(3) Uani 1 8 f d . A .
H23A H 0.4068 0.5522 0.2436 0.105 Uiso 1 8 f calc R . .
C24 C 0.3664(3) 0.4520(8) 0.1744(5) 0.088(3) Uani 1 8 f d . . .
C25A C 0.3434(6) 0.4786(12) 0.2182(7) 0.040(6) Uani 0.54(3) 8 f d P A -1
H25A H 0.3542 0.5246 0.2560 0.048 Uiso 0.54(3) 8 f calc PR A -1
C26A C 0.3069(6) 0.4305(13) 0.1976(9) 0.041(5) Uani 0.54(3) 8 f d P A -1
H26A H 0.2981 0.3845 0.1598 0.049 Uiso 0.54(3) 8 f calc PR A -1
C25B C 0.3240(6) 0.4239(15) 0.1733(11) 0.046(7) Uani 0.46(3) 8 f d P A -2
H25B H 0.3037 0.3825 0.1399 0.055 Uiso 0.46(3) 8 f calc PR A -2
C26B C 0.3207(8) 0.4667(18) 0.2263(11) 0.042(7) Uani 0.46(3) 8 f d PU A -2
H26B H 0.3418 0.5071 0.2588 0.050 Uiso 0.46(3) 8 f calc PR A -2
C27 C 0.2798(2) 0.4458(6) 0.2309(3) 0.0564(18) Uani 1 8 f d . . .
C28 C 0.2442(2) 0.3846(5) 0.1955(3) 0.0607(19) Uani 1 8 f d . A .
H28A H 0.2425 0.3425 0.1586 0.073 Uiso 1 8 f calc R . .
C29 C 0.21158(19) 0.3832(5) 0.2121(3) 0.0547(17) Uani 1 8 f d . . .
H29A H 0.1887 0.3397 0.1870 0.066 Uiso 1 8 f calc R A .
C30 C 0.21226(18) 0.4466(5) 0.2666(3) 0.0445(15) Uani 1 8 f d . A .
C31 C 0.28027(19) 0.5112(5) 0.2847(3) 0.0532(17) Uani 1 8 f d . A .
C32 C 0.24740(17) 0.5110(5) 0.3029(3) 0.0472(15) Uani 1 8 f d . . .
H32A H 0.2488 0.5539 0.3394 0.057 Uiso 1 8 f calc R A .
C33 C 0.13913(19) 0.3990(6) 0.2361(3) 0.0639(19) Uani 1 8 f d . . .
H33A H 0.1362 0.4103 0.1908 0.077 Uiso 1 8 f calc R . .
H33B H 0.1176 0.4417 0.2416 0.077 Uiso 1 8 f calc R . .
C34 C 0.1342(2) 0.2744(6) 0.2467(4) 0.087(2) Uani 1 8 f d . . .
H34A H 0.1078 0.2492 0.2160 0.130 Uiso 1 8 f calc R . .
H34B H 0.1370 0.2626 0.2914 0.130 Uiso 1 8 f calc R . .
H34C H 0.1549 0.2312 0.2397 0.130 Uiso 1 8 f calc R . .
C35 C 0.1796(2) 0.5018(6) 0.3418(3) 0.0651(19) Uani 1 8 f d . . .
H35A H 0.2075 0.5043 0.3752 0.078 Uiso 1 8 f calc R . .
H35B H 0.1638 0.4561 0.3595 0.078 Uiso 1 8 f calc R . .
C36 C 0.1629(3) 0.6214(7) 0.3297(4) 0.118(3) Uani 1 8 f d . . .
H36A H 0.1641 0.6535 0.3705 0.177 Uiso 1 8 f calc R . .
H36B H 0.1351 0.6197 0.2975 0.177 Uiso 1 8 f calc R . .
H36C H 0.1788 0.6679 0.3133 0.177 Uiso 1 8 f calc R . .
N5 N 0.0145(3) 0.1931(8) 0.1841(5) 0.126(3) Uani 1 8 f d . . .
C37 C 0.0185(3) 0.2832(10) 0.1766(6) 0.105(3) Uani 1 8 f d . . .
C38 C 0.0249(3) 0.4015(9) 0.1599(7) 0.211(7) Uani 1 8 f d . . .
H38A H 0.0345 0.4478 0.1994 0.317 Uiso 1 8 f calc R . .
H38B H -0.0004 0.4322 0.1281 0.317 Uiso 1 8 f calc R . .
H38C H 0.0447 0.4018 0.1412 0.317 Uiso 1 8 f calc R . .
O1W O 0.18213(14) 0.1837(4) 0.0721(2) 0.0877(15) Uani 1 8 f d . . .
H101 H 0.2003 0.2072 0.0613 0.132 Uiso 1 8 f d R . .
H102 H 0.1645 0.2345 0.0571 0.132 Uiso 1 8 f d R . .
O2W O 0.06887(16) 0.5120(5) 0.3787(2) 0.116(2) Uani 1 8 f d . . .
H103 H 0.0613 0.5538 0.3453 0.173 Uiso 1 8 f d R . .
H104 H 0.0765 0.5593 0.4096 0.173 Uiso 1 8 f 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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 H1D 109.5 . . ?
C4 N1 C2 119.1(5) . . ?
C4 N1 C1 120.3(5) . . ?
C2 N1 C1 120.5(6) . . ?
C14 N2 C15 122.7(5) . . ?
C14 N2 C17 120.9(5) . . ?
C15 N2 C17 116.3(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.1(6) . . ?
N1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C6 120.4(6) . . ?
C2 C3 H3A 119.8 . . ?
C6 C3 H3A 119.8 . . ?
N1 C4 C5 121.9(6) . . ?
N1 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C3 116.1(5) . . ?
C5 C6 C7 121.2(5) . . ?
C3 C6 C7 122.7(6) . . ?
C8 C7 C6 126.9(6) . . ?
C8 C7 H7A 116.6 . . ?
C6 C7 H7A 116.6 . . ?
C7 C8 C9 128.3(6) . . ?
C7 C8 H8A 115.9 . . ?
C9 C8 H8A 115.9 . . ?
C12 C9 C10 115.6(5) . . ?
C12 C9 C8 123.2(6) . . ?
C10 C9 C8 121.2(5) . . ?
O1 C10 C11 121.3(6) . . ?
O1 C10 C9 116.1(5) . . ?
C11 C10 C9 122.6(6) . . ?
C10 C11 C14 120.3(6) . . ?
C10 C11 H11A 119.8 . . ?
C14 C11 H11A 119.8 . . ?
C13 C12 C9 123.2(6) . . ?
C13 C12 H12A 118.4 . . ?
C9 C12 H12A 118.4 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
N2 C14 C13 121.5(5) . . ?
N2 C14 C11 120.7(6) . . ?
C13 C14 C11 117.7(5) . . ?
N2 C15 C16 113.7(6) . . ?
N2 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 110.7(6) . . ?
C18 C17 H17A 109.5 . . ?
N2 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 O2 H2B 109.5 . . ?
C20 N3 C22 120.0(6) . . ?
C20 N3 C19 120.0(6) . . ?
C22 N3 C19 120.0(6) . . ?
C30 N4 C35 122.2(5) . . ?
C30 N4 C33 121.7(5) . . ?
C35 N4 C33 115.8(5) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 120.5(7) . . ?
N3 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C24 C21 C20 121.8(8) . . ?
C24 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
N3 C22 C23 120.2(7) . . ?
N3 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 122.5(8) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C21 C24 C23 115.0(7) . . ?
C21 C24 C25A 141.6(12) . . ?
C23 C24 C25A 103.3(11) . . ?
C21 C24 C25B 98.3(13) . . ?
C23 C24 C25B 146.7(13) . . ?
C25A C24 C25B 43.4(7) . . ?
C26A C25A C24 114.3(17) . . ?
C26A C25A H25A 122.9 . . ?
C24 C25A H25A 122.9 . . ?
C25A C26A C27 123(2) . . ?
C25A C26A H26A 118.3 . . ?
C27 C26A H26A 118.3 . . ?
C26B C25B C24 111(2) . . ?
C26B C25B H25B 124.6 . . ?
C24 C25B H25B 124.6 . . ?
C25B C26B C27 116(2) . . ?
C25B C26B H26B 122.0 . . ?
C27 C26B H26B 122.0 . . ?
C28 C27 C31 116.1(6) . . ?
C28 C27 C26A 107.9(9) . . ?
C31 C27 C26A 135.8(10) . . ?
C28 C27 C26B 136.9(11) . . ?
C31 C27 C26B 107.0(11) . . ?
C26A C27 C26B 29.0(7) . . ?
C29 C28 C27 123.4(6) . . ?
C29 C28 H28A 118.3 . . ?
C27 C28 H28A 118.3 . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
N4 C30 C32 122.2(5) . . ?
N4 C30 C29 120.2(6) . . ?
C32 C30 C29 117.6(5) . . ?
O2 C31 C32 119.8(6) . . ?
O2 C31 C27 118.4(6) . . ?
C32 C31 C27 121.7(6) . . ?
C31 C32 C30 120.5(6) . . ?
C31 C32 H32A 119.8 . . ?
C30 C32 H32A 119.8 . . ?
N4 C33 C34 113.0(6) . . ?
N4 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C36 113.6(6) . . ?
N4 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N4 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 173.5(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H101 O1W H102 102.5 . . ?
H103 O2W H104 102.5 . . ?
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
I3 I3 0.830(11) 2 ?
O1 C10 1.365(6) . ?
O1 H1D 0.8200 . ?
N1 C4 1.330(7) . ?
N1 C2 1.336(7) . ?
N1 C1 1.475(6) . ?
N2 C14 1.377(7) . ?
N2 C15 1.454(8) . ?
N2 C17 1.500(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.355(8) . ?
C2 H2A 0.9300 . ?
C3 C6 1.402(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.397(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.440(7) . ?
C7 C8 1.338(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.435(7) . ?
C8 H8A 0.9300 . ?
C9 C12 1.402(7) . ?
C9 C10 1.404(8) . ?
C10 C11 1.380(7) . ?
C11 C14 1.411(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.369(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.401(8) . ?
C13 H13A 0.9300 . ?
C15 C16 1.485(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.491(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O2 C31 1.354(7) . ?
O2 H2B 0.8200 . ?
N3 C20 1.317(8) . ?
N3 C22 1.331(7) . ?
N3 C19 1.482(6) . ?
N4 C30 1.374(7) . ?
N4 C35 1.459(7) . ?
N4 C33 1.481(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.374(9) . ?
C20 H20A 0.9300 . ?
C21 C24 1.368(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.358(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.371(11) . ?
C23 H23A 0.9300 . ?
C24 C25A 1.540(19) . ?
C24 C25B 1.55(2) . ?
C25A C26A 1.32(4) . ?
C25A H25A 0.9300 . ?
C26A C27 1.45(2) . ?
C26A H26A 0.9300 . ?
C25B C26B 1.32(5) . ?
C25B H25B 0.9300 . ?
C26B C27 1.53(3) . ?
C26B H26B 0.9300 . ?
C27 C28 1.391(8) . ?
C27 C31 1.405(8) . ?
C28 C29 1.364(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.404(7) . ?
C29 H29A 0.9300 . ?
C30 C32 1.402(7) . ?
C31 C32 1.397(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.489(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.495(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N5 C37 1.080(10) . ?
C37 C38 1.466(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O1W H101 0.8300 . ?
O1W H102 0.8300 . ?
O2W H103 0.8300 . ?
O2W H104 0.8300 . ?
