#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227969.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_2227969
loop_
_publ_author_name
'Chantrapromma, Suchada'
'Jansrisewangwong, Patcharaporn'
'Fun, Hoong-Kun'
_publ_section_title
;
 (1E,2E)-1,2-Bis[1-(2-methoxyphenyl)ethylidene]hydrazine
;
_journal_coeditor_code           RZ2497
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2994
_journal_page_last               o2995
_journal_paper_doi               10.1107/S1600536810043266
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H20 N2 O2'
_chemical_formula_moiety         'C18 H20 N2 O2'
_chemical_formula_sum            'C18 H20 N2 O2'
_chemical_formula_weight         296.36
_chemical_name_systematic
;
(1E,2E)-1,2-Bis[1-(2-methoxyphenyl)ethylidene]hydrazine
;
_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                117.9090(10)
_cell_angle_beta                 90.1510(10)
_cell_angle_gamma                91.9790(10)
_cell_formula_units_Z            4
_cell_length_a                   7.9695(2)
_cell_length_b                   14.8028(4)
_cell_length_c                   15.4704(4)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.49
_cell_volume                     1611.46(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39016
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                7773
_reflns_number_total             9367
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2497.cif
_cod_data_source_block           I
_cod_database_code               2227969
_cod_database_fobs_code          2227969
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.75936(11) 0.36403(6) 0.20160(6) 0.02473(18) Uani d . 1 . .
O O2A 0.05444(11) 0.30674(7) 0.43253(6) 0.02626(18) Uani d . 1 . .
N N1A 0.46008(11) 0.14041(7) 0.17196(6) 0.01854(18) Uani d . 1 . .
N N2A 0.37331(11) 0.12913(7) 0.24477(7) 0.01884(18) Uani d . 1 . .
C C1A 0.78882(13) 0.27395(9) 0.12023(8) 0.0191(2) Uani d . 1 . .
C C2A 0.88899(15) 0.26604(10) 0.04349(9) 0.0252(2) Uani d . 1 . .
H H2AA 0.9423 0.3241 0.0460 0.030 Uiso calc R 1 . .
C C3A 0.90873(16) 0.17096(11) -0.03661(9) 0.0293(3) Uani d . 1 . .
H H3AA 0.9765 0.1655 -0.0875 0.035 Uiso calc R 1 . .
C C4A 0.82876(17) 0.08417(10) -0.04166(9) 0.0288(3) Uani d . 1 . .
H H4AA 0.8434 0.0206 -0.0953 0.035 Uiso calc R 1 . .
C C5A 0.72626(14) 0.09266(9) 0.03416(8) 0.0217(2) Uani d . 1 . .
H H5AA 0.6701 0.0346 0.0299 0.026 Uiso calc R 1 . .
C C6A 0.70634(12) 0.18658(8) 0.11623(7) 0.01635(19) Uani d . 1 . .
C C7A 0.60121(13) 0.19120(8) 0.19741(7) 0.01595(19) Uani d . 1 . .
C C8A 0.22915(13) 0.16892(9) 0.26668(8) 0.0194(2) Uani d . 1 . .
C C9A 0.12412(13) 0.13672(9) 0.32803(8) 0.0201(2) Uani d . 1 . .
C C10A 0.11483(15) 0.03358(10) 0.30463(8) 0.0251(2) Uani d . 1 . .
H H10A 0.1765 -0.0125 0.2527 0.030 Uiso calc R 1 . .
C C11A 0.01548(16) -0.00223(11) 0.35703(9) 0.0297(3) Uani d . 1 . .
H H11A 0.0111 -0.0713 0.3404 0.036 Uiso calc R 1 . .
C C12A -0.07677(15) 0.06652(11) 0.43420(9) 0.0295(3) Uani d . 1 . .
H H12A -0.1452 0.0431 0.4687 0.035 Uiso calc R 1 . .
C C13A -0.06803(14) 0.16999(11) 0.46046(9) 0.0261(2) Uani d . 1 . .
H H13A -0.1295 0.2156 0.5128 0.031 Uiso calc R 1 . .
C C14A 0.03324(13) 0.20564(10) 0.40820(8) 0.0217(2) Uani d . 1 . .
C C15A 0.8430(2) 0.45433(11) 0.20980(12) 0.0457(4) Uani d . 1 . .
H H15A 0.8164 0.5115 0.2710 0.069 Uiso calc R 1 . .
H H15B 0.8070 0.4664 0.1570 0.069 Uiso calc R 1 . .
H H15C 0.9621 0.4460 0.2069 0.069 Uiso calc R 1 . .
C C16A 0.66645(14) 0.24582(9) 0.30146(8) 0.0200(2) Uani d . 1 . .
H H16A 0.6653 0.1990 0.3283 0.030 Uiso calc R 1 . .
H H16B 0.5964 0.3018 0.3395 0.030 Uiso calc R 1 . .
H H16C 0.7793 0.2715 0.3030 0.030 Uiso calc R 1 . .
C C17A 0.15991(16) 0.23508(12) 0.22654(10) 0.0323(3) Uani d . 1 . .
H H17A 0.1805 0.2051 0.1577 0.048 Uiso calc R 1 . .
H H17B 0.2138 0.3020 0.2592 0.048 Uiso calc R 1 . .
H H17C 0.0412 0.2404 0.2370 0.048 Uiso calc R 1 . .
C C18A -0.0294(2) 0.37775(12) 0.51799(10) 0.0364(3) Uani d . 1 . .
H H18A 0.0057 0.4463 0.5331 0.055 Uiso calc R 1 . .
H H18B -0.0015 0.3658 0.5721 0.055 Uiso calc R 1 . .
H H18C -0.1486 0.3687 0.5061 0.055 Uiso calc R 1 . .
O O1B 0.45456(11) 0.82808(7) 0.44885(6) 0.02682(19) Uani d . 1 . .
O O2B -0.27309(11) 0.85346(6) 0.18823(6) 0.02520(18) Uani d . 1 . .
N N1B 0.11694(11) 0.64386(7) 0.25137(7) 0.01901(18) Uani d . 1 . .
N N2B 0.03346(11) 0.65363(7) 0.17709(7) 0.01845(18) Uani d . 1 . .
C C1B 0.46224(13) 0.72673(10) 0.42254(8) 0.0221(2) Uani d . 1 . .
C C2B 0.55967(14) 0.68929(11) 0.47331(9) 0.0259(2) Uani d . 1 . .
H H2BA 0.6262 0.7344 0.5266 0.031 Uiso calc R 1 . .
C C3B 0.55744(16) 0.58569(11) 0.44459(9) 0.0311(3) Uani d . 1 . .
H H3BA 0.6235 0.5615 0.4784 0.037 Uiso calc R 1 . .
C C4B 0.45791(18) 0.51747(11) 0.36600(10) 0.0323(3) Uani d . 1 . .
H H4BA 0.4555 0.4479 0.3474 0.039 Uiso calc R 1 . .
C C5B 0.36140(15) 0.55442(10) 0.31511(9) 0.0262(2) Uani d . 1 . .
H H5BA 0.2944 0.5087 0.2624 0.031 Uiso calc R 1 . .
C C6B 0.36273(13) 0.65829(9) 0.34121(8) 0.0204(2) Uani d . 1 . .
C C7B 0.26160(13) 0.69058(9) 0.27974(8) 0.0192(2) Uani d . 1 . .
C C8B -0.11241(12) 0.69174(8) 0.19615(7) 0.01565(19) Uani d . 1 . .
C C9B -0.21463(12) 0.67896(8) 0.10995(7) 0.01684(19) Uani d . 1 . .
C C10B -0.23044(14) 0.58243(9) 0.02918(8) 0.0219(2) Uani d . 1 . .
H H10B -0.1732 0.5287 0.0291 0.026 Uiso calc R 1 . .
C C11B -0.33037(16) 0.56475(10) -0.05160(9) 0.0290(3) Uani d . 1 . .
H H11B -0.3420 0.4995 -0.1045 0.035 Uiso calc R 1 . .
C C12B -0.41238(16) 0.64566(11) -0.05217(9) 0.0313(3) Uani d . 1 . .
H H12B -0.4786 0.6344 -0.1061 0.038 Uiso calc R 1 . .
C C13B -0.39686(15) 0.74310(10) 0.02671(9) 0.0274(3) Uani d . 1 . .
H H13B -0.4515 0.7969 0.0253 0.033 Uiso calc R 1 . .
C C14B -0.29881(13) 0.75991(9) 0.10809(8) 0.0196(2) Uani d . 1 . .
C C15B 0.5555(2) 0.89710(12) 0.53241(11) 0.0390(3) Uani d . 1 . .
H H15D 0.5325 0.9664 0.5484 0.058 Uiso calc R 1 . .
H H15E 0.6722 0.8856 0.5176 0.058 Uiso calc R 1 . .
H H15F 0.5293 0.8855 0.5870 0.058 Uiso calc R 1 . .
C C16B 0.33209(15) 0.76471(12) 0.24739(10) 0.0311(3) Uani d . 1 . .
H H16D 0.3033 0.7408 0.1797 0.047 Uiso calc R 1 . .
H H16E 0.4521 0.7703 0.2558 0.047 Uiso calc R 1 . .
H H16F 0.2861 0.8305 0.2860 0.047 Uiso calc R 1 . .
C C17B -0.18961(14) 0.73647(9) 0.29538(8) 0.0216(2) Uani d . 1 . .
H H17D -0.1033 0.7526 0.3444 0.032 Uiso calc R 1 . .
H H17E -0.2696 0.6877 0.2978 0.032 Uiso calc R 1 . .
H H17F -0.2453 0.7976 0.3074 0.032 Uiso calc R 1 . .
C C18B -0.3482(2) 0.93885(11) 0.18693(12) 0.0457(4) Uani d . 1 . .
H H18D -0.3197 0.9997 0.2466 0.069 Uiso calc R 1 . .
H H18E -0.4680 0.9277 0.1809 0.069 Uiso calc R 1 . .
H H18F -0.3074 0.9467 0.1324 0.069 Uiso calc R 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
_geom_angle_publ_flag
C1A O1A C15A . . 117.43(10) ?
C14A O2A C18A . . 116.57(10) ?
C7A N1A N2A . . 116.67(9) ?
C8A N2A N1A . . 116.75(9) ?
O1A C1A C2A . . 124.13(10) ?
O1A C1A C6A . . 115.45(9) ?
C2A C1A C6A . . 120.40(10) ?
C3A C2A C1A . . 119.57(11) ?
C3A C2A H2AA . . 120.2 ?
C1A C2A H2AA . . 120.2 ?
C4A C3A C2A . . 120.79(11) ?
C4A C3A H3AA . . 119.6 ?
C2A C3A H3AA . . 119.6 ?
C3A C4A C5A . . 119.47(11) ?
C3A C4A H4AA . . 120.3 ?
C5A C4A H4AA . . 120.3 ?
C4A C5A C6A . . 121.10(11) ?
C4A C5A H5AA . . 119.4 ?
C6A C5A H5AA . . 119.4 ?
C5A C6A C1A . . 118.64(10) ?
C5A C6A C7A . . 119.18(10) ?
C1A C6A C7A . . 122.16(9) ?
N1A C7A C6A . . 115.93(9) ?
N1A C7A C16A . . 123.32(9) ?
C6A C7A C16A . . 120.57(9) ?
N2A C8A C9A . . 115.31(10) ?
N2A C8A C17A . . 123.59(10) ?
C9A C8A C17A . . 120.83(9) ?
C10A C9A C14A . . 118.35(10) ?
C10A C9A C8A . . 118.65(10) ?
C14A C9A C8A . . 123.00(11) ?
C9A C10A C11A . . 121.69(12) ?
C9A C10A H10A . . 119.2 ?
C11A C10A H10A . . 119.2 ?
C12A C11A C10A . . 119.09(13) ?
C12A C11A H11A . . 120.5 ?
C10A C11A H11A . . 120.5 ?
C11A C12A C13A . . 120.65(11) ?
C11A C12A H12A . . 119.7 ?
C13A C12A H12A . . 119.7 ?
C12A C13A C14A . . 120.00(11) ?
C12A C13A H13A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
O2A C14A C13A . . 123.34(11) ?
O2A C14A C9A . . 116.44(10) ?
C13A C14A C9A . . 120.19(12) ?
O1A C15A H15A . . 109.5 ?
O1A C15A H15B . . 109.5 ?
H15A C15A H15B . . 109.5 ?
O1A C15A H15C . . 109.5 ?
H15A C15A H15C . . 109.5 ?
H15B C15A H15C . . 109.5 ?
C7A C16A H16A . . 109.5 ?
C7A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C7A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C8A C17A H17A . . 109.5 ?
C8A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C8A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
O2A C18A H18A . . 109.5 ?
O2A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
O2A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C1B O1B C15B . . 116.31(10) ?
C14B O2B C18B . . 117.64(10) ?
C7B N1B N2B . . 116.99(9) ?
C8B N2B N1B . . 117.11(9) ?
O1B C1B C2B . . 123.31(11) ?
O1B C1B C6B . . 116.88(9) ?
C2B C1B C6B . . 119.79(12) ?
C3B C2B C1B . . 120.34(12) ?
C3B C2B H2BA . . 119.8 ?
C1B C2B H2BA . . 119.8 ?
C2B C3B C4B . . 120.68(11) ?
C2B C3B H3BA . . 119.7 ?
C4B C3B H3BA . . 119.7 ?
C3B C4B C5B . . 119.11(13) ?
C3B C4B H4BA . . 120.4 ?
C5B C4B H4BA . . 120.4 ?
C4B C5B C6B . . 121.66(12) ?
C4B C5B H5BA . . 119.2 ?
C6B C5B H5BA . . 119.2 ?
C5B C6B C1B . . 118.39(10) ?
C5B C6B C7B . . 118.06(10) ?
C1B C6B C7B . . 123.53(11) ?
N1B C7B C6B . . 114.65(10) ?
N1B C7B C16B . . 123.60(9) ?
C6B C7B C16B . . 121.53(9) ?
N2B C8B C9B . . 115.69(9) ?
N2B C8B C17B . . 124.37(9) ?
C9B C8B C17B . . 119.59(9) ?
C10B C9B C14B . . 118.76(9) ?
C10B C9B C8B . . 118.58(9) ?
C14B C9B C8B . . 122.64(10) ?
C9B C10B C11B . . 121.21(11) ?
C9B C10B H10B . . 119.4 ?
C11B C10B H10B . . 119.4 ?
C12B C11B C10B . . 119.19(11) ?
C12B C11B H11B . . 120.4 ?
C10B C11B H11B . . 120.4 ?
C13B C12B C11B . . 120.86(11) ?
C13B C12B H12B . . 119.6 ?
C11B C12B H12B . . 119.6 ?
C12B C13B C14B . . 119.64(11) ?
C12B C13B H13B . . 120.2 ?
C14B C13B H13B . . 120.2 ?
O2B C14B C13B . . 123.88(10) ?
O2B C14B C9B . . 115.77(9) ?
C13B C14B C9B . . 120.31(11) ?
O1B C15B H15D . . 109.5 ?
O1B C15B H15E . . 109.5 ?
H15D C15B H15E . . 109.5 ?
O1B C15B H15F . . 109.5 ?
H15D C15B H15F . . 109.5 ?
H15E C15B H15F . . 109.5 ?
C7B C16B H16D . . 109.5 ?
C7B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C7B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C8B C17B H17D . . 109.5 ?
C8B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C8B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
O2B C18B H18D . . 109.5 ?
O2B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
O2B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
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
O1A C1A . 1.3673(14) ?
O1A C15A . 1.4237(16) ?
O2A C14A . 1.3656(15) ?
O2A C18A . 1.4325(15) ?
N1A C7A . 1.2835(14) ?
N1A N2A . 1.3954(12) ?
N2A C8A . 1.2821(14) ?
C1A C2A . 1.3935(15) ?
C1A C6A . 1.4053(15) ?
C2A C3A . 1.3875(18) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.3828(19) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.3904(16) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.3906(15) ?
C5A H5AA . 0.9300 ?
C6A C7A . 1.4876(14) ?
C7A C16A . 1.5044(14) ?
C8A C9A . 1.4929(15) ?
C8A C17A . 1.5013(16) ?
C9A C10A . 1.3935(17) ?
C9A C14A . 1.4052(16) ?
C10A C11A . 1.3936(17) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.3858(19) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.388(2) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.3990(16) ?
C13A H13A . 0.9300 ?
C15A H15A . 0.9600 ?
C15A H15B . 0.9600 ?
C15A H15C . 0.9600 ?
C16A H16A . 0.9600 ?
C16A H16B . 0.9600 ?
C16A H16C . 0.9600 ?
C17A H17A . 0.9600 ?
C17A H17B . 0.9600 ?
C17A H17C . 0.9600 ?
C18A H18A . 0.9600 ?
C18A H18B . 0.9600 ?
C18A H18C . 0.9600 ?
O1B C1B . 1.3619(15) ?
O1B C15B . 1.4366(16) ?
O2B C14B . 1.3670(14) ?
O2B C18B . 1.4255(15) ?
N1B C7B . 1.2877(14) ?
N1B N2B . 1.3938(12) ?
N2B C8B . 1.2837(13) ?
C1B C2B . 1.4004(15) ?
C1B C6B . 1.4086(16) ?
C2B C3B . 1.382(2) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.385(2) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.3926(16) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.3946(18) ?
C5B H5BA . 0.9300 ?
C6B C7B . 1.4935(14) ?
C7B C16B . 1.4977(17) ?
C8B C9B . 1.4917(13) ?
C8B C17B . 1.5018(14) ?
C9B C10B . 1.3907(15) ?
C9B C14B . 1.4052(15) ?
C10B C11B . 1.3924(15) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.3876(18) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.3870(18) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.3948(15) ?
C13B H13B . 0.9300 ?
C15B H15D . 0.9600 ?
C15B H15E . 0.9600 ?
C15B H15F . 0.9600 ?
C16B H16D . 0.9600 ?
C16B H16E . 0.9600 ?
C16B H16F . 0.9600 ?
C17B H17D . 0.9600 ?
C17B H17E . 0.9600 ?
C17B H17F . 0.9600 ?
C18B H18D . 0.9600 ?
C18B H18E . 0.9600 ?
C18B H18F . 0.9600 ?
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
_geom_hbond_publ_flag
C17B H17F O2B 1_555 0.96 2.36 2.9918(17) 123 y
C15B H15E Cg1 2_666 0.96 2.83 3.5974(17) 138 y
C18A H18C Cg2 2_566 0.96 2.90 3.6976(17) 141 y
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
C7A N1A N2A C8A . . . . 117.39(11) ?
C15A O1A C1A C2A . . . . -3.00(17) ?
C15A O1A C1A C6A . . . . 178.73(12) ?
O1A C1A C2A C3A . . . . -179.01(11) ?
C6A C1A C2A C3A . . . . -0.82(17) ?
C1A C2A C3A C4A . . . . 0.69(19) ?
C2A C3A C4A C5A . . . . 0.6(2) ?
C3A C4A C5A C6A . . . . -1.75(19) ?
C4A C5A C6A C1A . . . . 1.61(16) ?
C4A C5A C6A C7A . . . . -177.40(10) ?
O1A C1A C6A C5A . . . . 178.03(9) ?
C2A C1A C6A C5A . . . . -0.31(15) ?
O1A C1A C6A C7A . . . . -2.99(14) ?
C2A C1A C6A C7A . . . . 178.67(10) ?
N2A N1A C7A C6A . . . . 169.23(9) ?
N2A N1A C7A C16A . . . . -5.92(15) ?
C5A C6A C7A N1A . . . . -45.02(14) ?
C1A C6A C7A N1A . . . . 136.01(11) ?
C5A C6A C7A C16A . . . . 130.28(11) ?
C1A C6A C7A C16A . . . . -48.69(14) ?
N1A N2A C8A C9A . . . . 167.25(9) ?
N1A N2A C8A C17A . . . . -6.81(17) ?
N2A C8A C9A C10A . . . . -43.91(14) ?
C17A C8A C9A C10A . . . . 130.33(12) ?
N2A C8A C9A C14A . . . . 136.44(11) ?
C17A C8A C9A C14A . . . . -49.33(16) ?
C14A C9A C10A C11A . . . . 1.51(16) ?
C8A C9A C10A C11A . . . . -178.16(10) ?
C9A C10A C11A C12A . . . . 0.19(18) ?
C10A C11A C12A C13A . . . . -1.31(18) ?
C11A C12A C13A C14A . . . . 0.68(18) ?
C18A O2A C14A C13A . . . . 1.85(15) ?
C18A O2A C14A C9A . . . . -176.08(10) ?
C12A C13A C14A O2A . . . . -176.79(10) ?
C12A C13A C14A C9A . . . . 1.07(16) ?
C10A C9A C14A O2A . . . . 175.87(9) ?
C8A C9A C14A O2A . . . . -4.47(15) ?
C10A C9A C14A C13A . . . . -2.13(15) ?
C8A C9A C14A C13A . . . . 177.52(10) ?
C7B N1B N2B C8B . . . . -121.46(11) ?
C15B O1B C1B C2B . . . . 0.99(16) ?
C15B O1B C1B C6B . . . . 179.48(11) ?
O1B C1B C2B C3B . . . . 177.84(11) ?
C6B C1B C2B C3B . . . . -0.61(16) ?
C1B C2B C3B C4B . . . . -0.64(18) ?
C2B C3B C4B C5B . . . . 0.9(2) ?
C3B C4B C5B C6B . . . . 0.11(19) ?
C4B C5B C6B C1B . . . . -1.33(17) ?
C4B C5B C6B C7B . . . . 177.19(11) ?
O1B C1B C6B C5B . . . . -176.99(10) ?
C2B C1B C6B C5B . . . . 1.56(16) ?
O1B C1B C6B C7B . . . . 4.58(15) ?
C2B C1B C6B C7B . . . . -176.86(10) ?
N2B N1B C7B C6B . . . . -166.13(9) ?
N2B N1B C7B C16B . . . . 8.60(16) ?
C5B C6B C7B N1B . . . . 40.45(14) ?
C1B C6B C7B N1B . . . . -141.12(11) ?
C5B C6B C7B C16B . . . . -134.40(12) ?
C1B C6B C7B C16B . . . . 44.04(16) ?
N1B N2B C8B C9B . . . . -166.24(9) ?
N1B N2B C8B C17B . . . . 6.97(16) ?
N2B C8B C9B C10B . . . . 48.84(14) ?
C17B C8B C9B C10B . . . . -124.72(11) ?
N2B C8B C9B C14B . . . . -132.77(11) ?
C17B C8B C9B C14B . . . . 53.67(15) ?
C14B C9B C10B C11B . . . . -1.41(17) ?
C8B C9B C10B C11B . . . . 177.04(11) ?
C9B C10B C11B C12B . . . . 1.50(19) ?
C10B C11B C12B C13B . . . . -0.5(2) ?
C11B C12B C13B C14B . . . . -0.6(2) ?
C18B O2B C14B C13B . . . . -1.54(18) ?
C18B O2B C14B C9B . . . . 176.41(12) ?
C12B C13B C14B O2B . . . . 178.53(12) ?
C12B C13B C14B C9B . . . . 0.67(18) ?
C10B C9B C14B O2B . . . . -177.71(10) ?
C8B C9B C14B O2B . . . . 3.90(15) ?
C10B C9B C14B C13B . . . . 0.32(16) ?
C8B C9B C14B C13B . . . . -178.07(10) ?
