#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205659.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_7205659
loop_
_publ_author_name
'Kleyn, Anneli'
'Jacobs, Tia'
'Barbour, Leonard J.'
_publ_section_title
;
 Solid-state structural studies of oxacalix[2]arene[2]naphthalene as a
 molecular tweezer
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3175
_journal_paper_doi               10.1039/c0ce00536c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H16 N4 O12, 2(C6 H5 N O2)'
_chemical_formula_sum            'C44 H26 N6 O16'
_chemical_formula_weight         894.71
_chemical_name_common            'Nitrobenzene solvate'
_chemical_name_systematic
;
?
;
_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                92.2940(10)
_cell_angle_beta                 96.5760(10)
_cell_angle_gamma                112.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6967(12)
_cell_length_b                   13.1380(13)
_cell_length_c                   13.3989(13)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.17
_cell_volume                     1881.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood&Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)''
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0336
_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)+(0.0421P)²+0.7872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                7183
_reflns_number_total             8090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00536c.txt
_cod_data_source_block           1e.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205659
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.98434(8) 0.76848(7) -0.01515(6) 0.01665(18) Uani 1 1 d . . .
C2 C 0.97102(11) 0.67924(9) 0.04213(9) 0.0148(2) Uani 1 1 d . . .
C3 C 0.85348(11) 0.60437(10) 0.04803(9) 0.0162(2) Uani 1 1 d . . .
H3 H 0.7830 0.6182 0.0200 0.019 Uiso 1 1 calc R . .
O4 O 1.37429(8) 0.89594(7) -0.03638(7) 0.01990(19) Uani 1 1 d . . .
C4 C 0.83560(11) 0.50597(10) 0.09564(9) 0.0157(2) Uani 1 1 d . . .
C5 C 0.71434(12) 0.42759(10) 0.10629(10) 0.0194(3) Uani 1 1 d . . .
H5 H 0.6424 0.4405 0.0806 0.023 Uiso 1 1 calc R . .
O6 O 1.02308(9) 0.86317(8) -0.18409(7) 0.0227(2) Uani 1 1 d . . .
C6 C 0.70079(12) 0.33372(10) 0.15326(10) 0.0215(3) Uani 1 1 d . . .
H6 H 0.6196 0.2832 0.1617 0.026 Uiso 1 1 calc R . .
C7 C 0.80640(13) 0.31148(10) 0.18917(10) 0.0214(3) Uani 1 1 d . . .
H7 H 0.7956 0.2449 0.2196 0.026 Uiso 1 1 calc R . .
C8 C 0.92433(12) 0.38523(10) 0.18052(9) 0.0189(2) Uani 1 1 d . . .
H8 H 0.9947 0.3695 0.2050 0.023 Uiso 1 1 calc R . .
O9 O 1.49384(8) 1.09607(7) 0.43777(7) 0.0216(2) Uani 1 1 d . . .
C9 C 0.94222(11) 0.48520(10) 0.13512(9) 0.0155(2) Uani 1 1 d . . .
O10 O 1.21210(9) 0.98760(8) -0.17439(7) 0.0228(2) Uani 1 1 d . . .
C10 C 1.06332(11) 0.56542(10) 0.12831(9) 0.0157(2) Uani 1 1 d . . .
H10 H 1.1351 0.5526 0.1545 0.019 Uiso 1 1 calc R . .
C11 C 1.07740(11) 0.66039(10) 0.08476(9) 0.0148(2) Uani 1 1 d . . .
O12 O 1.64089(9) 1.08999(9) 0.35648(8) 0.0314(2) Uani 1 1 d . . .
O2 O 1.19678(8) 0.73621(7) 0.07143(6) 0.01652(18) Uani 1 1 d . . .
N13 N 1.43011(9) 0.86781(8) 0.03292(8) 0.0155(2) Uani 1 1 d . . .
C13 C 1.27331(11) 0.80639(9) 0.15123(9) 0.0148(2) Uani 1 1 d . . .
O14 O 1.38156(9) 1.18512(8) 0.24160(7) 0.0282(2) Uani 1 1 d . . .
C14 C 1.39346(11) 0.87393(10) 0.13347(9) 0.0152(2) Uani 1 1 d . . .
O15 O 1.51535(8) 0.83678(8) 0.02493(7) 0.0236(2) Uani 1 1 d . . .
C15 C 1.47826(11) 0.95038(10) 0.20689(9) 0.0159(2) Uani 1 1 d . . .
H15 H 1.5611 0.9919 0.1947 0.019 Uiso 1 1 calc R . .
C16 C 1.44107(11) 0.96596(10) 0.29898(9) 0.0158(2) Uani 1 1 d . . .
N17 N 1.30919(10) 1.18471(9) 0.16773(8) 0.0194(2) Uani 1 1 d . . .
C17 C 1.32019(11) 0.90087(10) 0.31826(9) 0.0152(2) Uani 1 1 d . . .
C18 C 1.23984(11) 0.81681(10) 0.24597(9) 0.0159(2) Uani 1 1 d . . .
H18 H 1.1621 0.7666 0.2617 0.019 Uiso 1 1 calc R . .
O19 O 1.28434(8) 0.91775(7) 0.40870(6) 0.01815(18) Uani 1 1 d . . .
N19 N 1.11930(10) 0.93279(8) -0.13619(8) 0.0169(2) Uani 1 1 d . . .
N20 N 1.53096(9) 1.05677(9) 0.37021(8) 0.0177(2) Uani 1 1 d . . .
C20 C 1.15896(11) 0.89910(10) 0.41100(9) 0.0154(2) Uani 1 1 d . . .
O21 O 1.30965(11) 1.26700(8) 0.12835(8) 0.0341(3) Uani 1 1 d . . .
C21 C 1.09980(11) 0.83892(9) 0.48386(9) 0.0152(2) Uani 1 1 d . . .
H21 H 1.1418 0.8055 0.5279 0.018 Uiso 1 1 calc R . .
C22 C 0.97558(11) 0.82585(9) 0.49438(9) 0.0153(2) Uani 1 1 d . . .
C23 C 0.91066(12) 0.76371(10) 0.56944(9) 0.0186(2) Uani 1 1 d . . .
H23 H 0.9498 0.7279 0.6133 0.022 Uiso 1 1 calc R . .
C24 C 0.79198(12) 0.75510(10) 0.57896(10) 0.0213(3) Uani 1 1 d . . .
H24 H 0.7492 0.7129 0.6291 0.026 Uiso 1 1 calc R . .
C25 C 0.73265(12) 0.80852(10) 0.51486(10) 0.0213(3) Uani 1 1 d . . .
H25 H 0.6509 0.8030 0.5229 0.026 Uiso 1 1 calc R . .
C26 C 0.79212(11) 0.86812(10) 0.44136(9) 0.0180(2) Uani 1 1 d . . .
H26 H 0.7512 0.9036 0.3986 0.022 Uiso 1 1 calc R . .
C27 C 0.91443(11) 0.87756(9) 0.42828(9) 0.0149(2) Uani 1 1 d . . .
C28 C 0.97940(11) 0.94117(10) 0.35423(9) 0.0155(2) Uani 1 1 d . . .
H28 H 0.9399 0.9767 0.3103 0.019 Uiso 1 1 calc R . .
C29 C 1.09809(11) 0.95142(9) 0.34591(9) 0.0152(2) Uani 1 1 d . . .
O30 O 1.16917(8) 1.02416(7) 0.28175(6) 0.01675(18) Uani 1 1 d . . .
C31 C 1.14639(11) 0.99775(10) 0.18051(9) 0.0149(2) Uani 1 1 d . . .
C32 C 1.21677(11) 1.07751(9) 0.12099(9) 0.0152(2) Uani 1 1 d . . .
C33 C 1.20349(11) 1.05758(10) 0.01762(9) 0.0155(2) Uani 1 1 d . . .
H33 H 1.2485 1.1139 -0.0219 0.019 Uiso 1 1 calc R . .
C34 C 1.12346(11) 0.95419(10) -0.02768(9) 0.0151(2) Uani 1 1 d . . .
C35 C 1.05426(11) 0.87179(9) 0.03009(9) 0.0144(2) Uani 1 1 d . . .
C36 C 1.06095(11) 0.89669(10) 0.13327(9) 0.0148(2) Uani 1 1 d . . .
H36 H 1.0069 0.8444 0.1715 0.018 Uiso 1 1 calc R . .
O1A O 0.94591(8) 0.68520(7) 0.28733(7) 0.01980(19) Uani 1 1 d . . .
O2A O 1.04474(8) 0.60064(8) 0.37420(7) 0.0244(2) Uani 1 1 d . . .
N3A N 0.94819(10) 0.61308(8) 0.34240(8) 0.0173(2) Uani 1 1 d . . .
C4A C 0.82923(11) 0.53753(10) 0.37022(9) 0.0170(2) Uani 1 1 d . . .
C5A C 0.82424(12) 0.44034(10) 0.40967(9) 0.0202(3) Uani 1 1 d . . .
H5A H 0.8972 0.4248 0.4227 0.024 Uiso 1 1 calc R . .
C6A C 0.70931(13) 0.36634(11) 0.42965(10) 0.0244(3) Uani 1 1 d . . .
H6A H 0.7024 0.2981 0.4552 0.029 Uiso 1 1 calc R . .
C7A C 0.60453(13) 0.39179(12) 0.41233(10) 0.0264(3) Uani 1 1 d . . .
H7A H 0.5259 0.3403 0.4251 0.032 Uiso 1 1 calc R . .
C8A C 0.61354(13) 0.49203(12) 0.37640(11) 0.0269(3) Uani 1 1 d . . .
H8A H 0.5419 0.5100 0.3676 0.032 Uiso 1 1 calc R . .
C9A C 0.72668(12) 0.56583(11) 0.35340(10) 0.0213(3) Uani 1 1 d . . .
H9A H 0.7336 0.6336 0.3269 0.026 Uiso 1 1 calc R . .
O1B O 0.69484(9) 0.75352(8) 0.16127(8) 0.0298(2) Uani 1 1 d . . .
O2B O 0.57897(9) 0.62313(8) 0.04548(7) 0.0265(2) Uani 1 1 d . . .
N3B N 0.59827(10) 0.67372(9) 0.12899(8) 0.0208(2) Uani 1 1 d . . .
C4B C 0.49956(12) 0.63533(10) 0.19384(10) 0.0191(3) Uani 1 1 d . . .
C5B C 0.50333(13) 0.70620(11) 0.27481(10) 0.0226(3) Uani 1 1 d . . .
H5B H 0.5676 0.7782 0.2879 0.027 Uiso 1 1 calc R . .
C6B C 0.41038(13) 0.66884(12) 0.33620(10) 0.0253(3) Uani 1 1 d . . .
H6B H 0.4099 0.7161 0.3915 0.030 Uiso 1 1 calc R . .
C7B C 0.31818(13) 0.56269(12) 0.31707(10) 0.0255(3) Uani 1 1 d . . .
H7B H 0.2551 0.5376 0.3596 0.031 Uiso 1 1 calc R . .
C8B C 0.31760(12) 0.49277(11) 0.23593(10) 0.0232(3) Uani 1 1 d . . .
H8B H 0.2547 0.4200 0.2238 0.028 Uiso 1 1 calc R . .
C9B C 0.40879(12) 0.52914(11) 0.17259(10) 0.0200(3) Uani 1 1 d . . .
H9B H 0.4088 0.4826 0.1165 0.024 Uiso 1 1 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 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 O1 C2 117.62(9) . . ?
C3 C2 O1 118.50(10) . . ?
C3 C2 C11 120.43(11) . . ?
O1 C2 C11 120.76(10) . . ?
C2 C3 C4 120.49(11) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C9 119.05(11) . . ?
C3 C4 C5 122.11(11) . . ?
C9 C4 C5 118.83(11) . . ?
C6 C5 C4 120.44(12) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.58(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.48(12) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.49(12) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.98(11) . . ?
C10 C9 C4 118.91(11) . . ?
C8 C9 C4 119.11(11) . . ?
C11 C10 C9 120.60(11) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 O2 120.67(10) . . ?
C10 C11 C2 120.44(11) . . ?
O2 C11 C2 118.55(10) . . ?
C13 O2 C11 119.77(9) . . ?
O4 N13 O15 124.99(10) . . ?
O4 N13 C14 117.23(10) . . ?
O15 N13 C14 117.77(10) . . ?
O2 C13 C18 125.12(11) . . ?
O2 C13 C14 116.22(10) . . ?
C18 C13 C14 118.64(11) . . ?
C15 C14 C13 121.86(11) . . ?
C15 C14 N13 118.15(10) . . ?
C13 C14 N13 119.93(10) . . ?
C14 C15 C16 119.10(11) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.20(11) . . ?
C15 C16 N20 116.63(10) . . ?
C17 C16 N20 123.07(11) . . ?
O21 N17 O14 124.88(11) . . ?
O21 N17 C32 117.08(10) . . ?
O14 N17 C32 118.02(10) . . ?
O19 C17 C18 120.83(11) . . ?
O19 C17 C16 119.64(10) . . ?
C18 C17 C16 119.49(11) . . ?
C13 C18 C17 120.20(11) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 O19 C20 118.22(9) . . ?
O6 N19 O10 123.99(10) . . ?
O6 N19 C34 118.41(10) . . ?
O10 N19 C34 117.58(10) . . ?
O9 N20 O12 123.76(10) . . ?
O9 N20 C16 119.65(10) . . ?
O12 N20 C16 116.58(10) . . ?
C21 C20 O19 118.48(11) . . ?
C21 C20 C29 120.41(11) . . ?
O19 C20 C29 120.77(11) . . ?
C20 C21 C22 120.36(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 122.06(11) . . ?
C21 C22 C27 119.04(11) . . ?
C23 C22 C27 118.89(11) . . ?
C24 C23 C22 120.46(12) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.54(12) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.44(12) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.61(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.72(11) . . ?
C28 C27 C22 119.19(11) . . ?
C26 C27 C22 119.03(11) . . ?
C29 C28 C27 120.19(11) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 O30 121.05(11) . . ?
C28 C29 C20 120.80(11) . . ?
O30 C29 C20 117.71(10) . . ?
C31 O30 C29 120.47(9) . . ?
O30 C31 C36 124.26(11) . . ?
O30 C31 C32 117.03(10) . . ?
C36 C31 C32 118.69(11) . . ?
C33 C32 C31 121.60(11) . . ?
C33 C32 N17 117.83(11) . . ?
C31 C32 N17 120.56(10) . . ?
C32 C33 C34 119.00(11) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 120.68(11) . . ?
C33 C34 N19 117.62(11) . . ?
C35 C34 N19 121.61(10) . . ?
O1 C35 C36 121.30(11) . . ?
O1 C35 C34 119.34(10) . . ?
C36 C35 C34 119.34(11) . . ?
C31 C36 C35 120.26(11) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O1A N3A O2A 123.42(11) . . ?
O1A N3A C4A 117.86(10) . . ?
O2A N3A C4A 118.72(10) . . ?
C9A C4A C5A 123.26(12) . . ?
C9A C4A N3A 118.20(11) . . ?
C5A C4A N3A 118.52(11) . . ?
C4A C5A C6A 117.91(12) . . ?
C4A C5A H5A 121.0 . . ?
C6A C5A H5A 121.0 . . ?
C7A C6A C5A 120.11(12) . . ?
C7A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C6A C7A C8A 120.61(12) . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C9A C8A C7A 120.21(13) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C4A C9A C8A 117.83(12) . . ?
C4A C9A H9A 121.1 . . ?
C8A C9A H9A 121.1 . . ?
O1B N3B O2B 123.96(12) . . ?
O1B N3B C4B 118.39(11) . . ?
O2B N3B C4B 117.65(11) . . ?
C9B C4B C5B 123.06(13) . . ?
C9B C4B N3B 118.46(11) . . ?
C5B C4B N3B 118.46(12) . . ?
C4B C5B C6B 118.06(13) . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B H5B 121.0 . . ?
C5B C6B C7B 120.30(13) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C6B C7B C8B 120.41(13) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C9B C8B C7B 120.22(13) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C4B C9B C8B 117.95(12) . . ?
C4B C9B H9B 121.0 . . ?
C8B C9B H9B 121.0 . . ?
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
O1 C35 1.3595(14) . ?
O1 C2 1.3955(14) . ?
C2 C3 1.3633(17) . ?
C2 C11 1.4215(16) . ?
C3 C4 1.4181(17) . ?
C3 H3 0.9500 . ?
O4 N13 1.2243(13) . ?
C4 C9 1.4251(17) . ?
C4 C5 1.4251(17) . ?
C5 C6 1.3702(19) . ?
C5 H5 0.9500 . ?
O6 N19 1.2303(14) . ?
C6 C7 1.4124(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3697(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4218(17) . ?
C8 H8 0.9500 . ?
O9 N20 1.2244(14) . ?
C9 C10 1.4208(17) . ?
O10 N19 1.2315(14) . ?
C10 C11 1.3592(17) . ?
C10 H10 0.9500 . ?
C11 O2 1.4068(14) . ?
O12 N20 1.2281(14) . ?
O2 C13 1.3652(14) . ?
N13 O15 1.2264(13) . ?
N13 C14 1.4681(15) . ?
C13 C18 1.3872(17) . ?
C13 C14 1.3988(17) . ?
O14 N17 1.2249(14) . ?
C14 C15 1.3762(17) . ?
C15 C16 1.3873(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.4042(17) . ?
C16 N20 1.4687(15) . ?
N17 O21 1.2203(14) . ?
N17 C32 1.4668(15) . ?
C17 O19 1.3636(14) . ?
C17 C18 1.3969(17) . ?
C18 H18 0.9500 . ?
O19 C20 1.3955(14) . ?
N19 C34 1.4614(15) . ?
C20 C21 1.3616(17) . ?
C20 C29 1.4216(17) . ?
C21 C22 1.4206(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.4213(17) . ?
C22 C27 1.4259(16) . ?
C23 C24 1.3701(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.4132(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3667(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.4198(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.4187(17) . ?
C28 C29 1.3606(17) . ?
C28 H28 0.9500 . ?
C29 O30 1.4015(14) . ?
O30 C31 1.3565(14) . ?
C31 C36 1.3903(16) . ?
C31 C32 1.4028(17) . ?
C32 C33 1.3789(17) . ?
C33 C34 1.3853(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.4018(17) . ?
C35 C36 1.3943(16) . ?
C36 H36 0.9500 . ?
O1A N3A 1.2303(14) . ?
O2A N3A 1.2331(14) . ?
N3A C4A 1.4663(16) . ?
C4A C9A 1.3837(18) . ?
C4A C5A 1.3846(17) . ?
C5A C6A 1.3876(19) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.387(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.390(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3857(19) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
O1B N3B 1.2272(14) . ?
O2B N3B 1.2298(15) . ?
N3B C4B 1.4700(17) . ?
C4B C9B 1.3850(18) . ?
C4B C5B 1.3866(18) . ?
C5B C6B 1.388(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.389(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.393(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3912(19) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
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
C18 H18 O1A 0.95 2.41 3.3277(15) 162.3 .
C36 H36 O1A 0.95 2.58 3.4672(15) 155.3 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 O1 C2 C3 127.10(12) . . . . ?
C35 O1 C2 C11 -59.30(14) . . . . ?
O1 C2 C3 C4 172.83(10) . . . . ?
C11 C2 C3 C4 -0.79(17) . . . . ?
C2 C3 C4 C9 -1.48(17) . . . . ?
C2 C3 C4 C5 177.84(11) . . . . ?
C3 C4 C5 C6 -179.63(12) . . . . ?
C9 C4 C5 C6 -0.32(18) . . . . ?
C4 C5 C6 C7 -1.90(19) . . . . ?
C5 C6 C7 C8 2.14(19) . . . . ?
C6 C7 C8 C9 -0.10(19) . . . . ?
C7 C8 C9 C10 177.59(11) . . . . ?
C7 C8 C9 C4 -2.09(18) . . . . ?
C3 C4 C9 C10 1.93(17) . . . . ?
C5 C4 C9 C10 -177.41(11) . . . . ?
C3 C4 C9 C8 -178.38(11) . . . . ?
C5 C4 C9 C8 2.29(17) . . . . ?
C8 C9 C10 C11 -179.78(11) . . . . ?
C4 C9 C10 C11 -0.09(17) . . . . ?
C9 C10 C11 O2 -175.41(10) . . . . ?
C9 C10 C11 C2 -2.20(18) . . . . ?
C3 C2 C11 C10 2.68(18) . . . . ?
O1 C2 C11 C10 -170.80(11) . . . . ?
C3 C2 C11 O2 176.04(10) . . . . ?
O1 C2 C11 O2 2.56(16) . . . . ?
C10 C11 O2 C13 -78.56(14) . . . . ?
C2 C11 O2 C13 108.10(12) . . . . ?
C11 O2 C13 C18 -5.70(16) . . . . ?
C11 O2 C13 C14 175.80(10) . . . . ?
O2 C13 C14 C15 178.13(10) . . . . ?
C18 C13 C14 C15 -0.47(17) . . . . ?
O2 C13 C14 N13 0.89(15) . . . . ?
C18 C13 C14 N13 -177.71(10) . . . . ?
O4 N13 C14 C15 -112.88(12) . . . . ?
O15 N13 C14 C15 65.96(14) . . . . ?
O4 N13 C14 C13 64.47(14) . . . . ?
O15 N13 C14 C13 -116.69(12) . . . . ?
C13 C14 C15 C16 -4.20(17) . . . . ?
N13 C14 C15 C16 173.09(10) . . . . ?
C14 C15 C16 C17 2.84(17) . . . . ?
C14 C15 C16 N20 -173.57(10) . . . . ?
C15 C16 C17 O19 -179.34(10) . . . . ?
N20 C16 C17 O19 -3.17(17) . . . . ?
C15 C16 C17 C18 3.10(17) . . . . ?
N20 C16 C17 C18 179.27(11) . . . . ?
O2 C13 C18 C17 -171.95(11) . . . . ?
C14 C13 C18 C17 6.52(17) . . . . ?
O19 C17 C18 C13 174.63(10) . . . . ?
C16 C17 C18 C13 -7.84(17) . . . . ?
C18 C17 O19 C20 -34.56(16) . . . . ?
C16 C17 O19 C20 147.91(11) . . . . ?
C15 C16 N20 O9 158.60(11) . . . . ?
C17 C16 N20 O9 -17.70(17) . . . . ?
C15 C16 N20 O12 -20.30(16) . . . . ?
C17 C16 N20 O12 163.41(12) . . . . ?
C17 O19 C20 C21 133.14(11) . . . . ?
C17 O19 C20 C29 -53.51(15) . . . . ?
O19 C20 C21 C22 174.64(10) . . . . ?
C29 C20 C21 C22 1.26(17) . . . . ?
C20 C21 C22 C23 -179.99(11) . . . . ?
C20 C21 C22 C27 -0.63(17) . . . . ?
C21 C22 C23 C24 178.41(11) . . . . ?
C27 C22 C23 C24 -0.95(17) . . . . ?
C22 C23 C24 C25 -0.49(18) . . . . ?
C23 C24 C25 C26 1.05(19) . . . . ?
C24 C25 C26 C27 -0.13(18) . . . . ?
C25 C26 C27 C28 -178.41(11) . . . . ?
C25 C26 C27 C22 -1.31(17) . . . . ?
C21 C22 C27 C28 -0.38(16) . . . . ?
C23 C22 C27 C28 179.01(11) . . . . ?
C21 C22 C27 C26 -177.55(10) . . . . ?
C23 C22 C27 C26 1.84(16) . . . . ?
C26 C27 C28 C29 177.84(11) . . . . ?
C22 C27 C28 C29 0.75(17) . . . . ?
C27 C28 C29 O30 -172.34(10) . . . . ?
C27 C28 C29 C20 -0.13(17) . . . . ?
C21 C20 C29 C28 -0.89(17) . . . . ?
O19 C20 C29 C28 -174.11(10) . . . . ?
C21 C20 C29 O30 171.57(10) . . . . ?
O19 C20 C29 O30 -1.66(16) . . . . ?
C28 C29 O30 C31 -75.90(14) . . . . ?
C20 C29 O30 C31 111.66(12) . . . . ?
C29 O30 C31 C36 -5.20(17) . . . . ?
C29 O30 C31 C32 176.52(10) . . . . ?
O30 C31 C32 C33 178.02(10) . . . . ?
C36 C31 C32 C33 -0.36(17) . . . . ?
O30 C31 C32 N17 -0.80(16) . . . . ?
C36 C31 C32 N17 -179.17(10) . . . . ?
O21 N17 C32 C33 46.31(16) . . . . ?
O14 N17 C32 C33 -132.19(12) . . . . ?
O21 N17 C32 C31 -134.84(12) . . . . ?
O14 N17 C32 C31 46.67(16) . . . . ?
C31 C32 C33 C34 -3.44(17) . . . . ?
N17 C32 C33 C34 175.40(10) . . . . ?
C32 C33 C34 C35 1.73(17) . . . . ?
C32 C33 C34 N19 -175.04(10) . . . . ?
O6 N19 C34 C33 -153.76(11) . . . . ?
O10 N19 C34 C33 24.80(15) . . . . ?
O6 N19 C34 C35 29.50(16) . . . . ?
O10 N19 C34 C35 -151.94(11) . . . . ?
C2 O1 C35 C36 -31.11(15) . . . . ?
C2 O1 C35 C34 147.28(11) . . . . ?
C33 C34 C35 O1 -174.68(10) . . . . ?
N19 C34 C35 O1 1.96(16) . . . . ?
C33 C34 C35 C36 3.74(17) . . . . ?
N19 C34 C35 C36 -179.62(10) . . . . ?
O30 C31 C36 C35 -172.33(10) . . . . ?
C32 C31 C36 C35 5.92(17) . . . . ?
O1 C35 C36 C31 170.79(10) . . . . ?
C34 C35 C36 C31 -7.60(17) . . . . ?
O1A N3A C4A C9A -14.63(16) . . . . ?
O2A N3A C4A C9A 166.14(11) . . . . ?
O1A N3A C4A C5A 163.85(11) . . . . ?
O2A N3A C4A C5A -15.39(16) . . . . ?
C9A C4A C5A C6A 2.42(19) . . . . ?
N3A C4A C5A C6A -175.97(11) . . . . ?
C4A C5A C6A C7A -1.50(19) . . . . ?
C5A C6A C7A C8A -1.0(2) . . . . ?
C6A C7A C8A C9A 2.7(2) . . . . ?
C5A C4A C9A C8A -0.75(19) . . . . ?
N3A C4A C9A C8A 177.65(11) . . . . ?
C7A C8A C9A C4A -1.8(2) . . . . ?
O1B N3B C4B C9B -161.11(11) . . . . ?
O2B N3B C4B C9B 18.51(16) . . . . ?
O1B N3B C4B C5B 17.42(16) . . . . ?
O2B N3B C4B C5B -162.95(11) . . . . ?
C9B C4B C5B C6B -0.94(19) . . . . ?
N3B C4B C5B C6B -179.40(11) . . . . ?
C4B C5B C6B C7B 1.06(18) . . . . ?
C5B C6B C7B C8B -0.28(19) . . . . ?
C6B C7B C8B C9B -0.68(19) . . . . ?
C5B C4B C9B C8B 0.01(18) . . . . ?
N3B C4B C9B C8B 178.47(11) . . . . ?
C7B C8B C9B C4B 0.81(18) . . . . ?
