#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052691.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_7052691
loop_
_publ_author_name
'Bourne, Susan A.'
'Corin, Kirsten'
'Cruickshank, Dyanne L.'
'Davson, Jessica'
'Nassimbeni, Luigi R.'
'Su, Hong'
'Weber, Edwin'
_publ_section_title
;
 Enclathration of bases by a fluorenyl host: structure, stability and
 selectivity
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1556
_journal_paper_doi               10.1039/c1nj20241c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C32 H22 O2, 2(C6 H7 N)'
_chemical_formula_sum            'C44 H36 N2 O2'
_chemical_formula_weight         624.75
_chemical_melting_point          264.5(5)
_chemical_name_common
;
1,4-bis(9-hydroxyfluoren-9-yl)benzene. 2-picoline clathrate
;
_chemical_name_systematic
;
1,4-bis(9-hydroxyfluoren-9-yl)benzene. 2-picoline clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.9070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5758(4)
_cell_length_b                   15.5947(4)
_cell_length_c                   14.6354(4)
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.9
_cell_volume                     3326.29(15)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics    'XSEED, graphical interface to SHELX (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11735
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear blocks'
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6205
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0615
_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)+(0.1064P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                3854
_reflns_number_total             6205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20241c.txt
_cod_data_source_block           h2pic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '264-265' was changed to '264.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_H-M      'P 21/c'
_cod_database_code               7052691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1AX C 0.24606(16) -0.01816(14) 0.03728(15) 0.0298(6) Uani 1 1 d . . .
C4AX C 0.17398(17) 0.00950(14) -0.02007(15) 0.0307(6) Uani 1 1 d . . .
C5AX C 0.19095(17) 0.09952(15) -0.04497(15) 0.0301(6) Uani 1 1 d . . .
C8AX C 0.27319(17) 0.12621(14) -0.00290(15) 0.0297(6) Uani 1 1 d . . .
C1AY C 0.76394(16) 0.08257(14) 0.52981(15) 0.0293(6) Uani 1 1 d . . .
C4AY C 0.68523(17) 0.03191(15) 0.53688(17) 0.0354(6) Uani 1 1 d . . .
C5AY C 0.67844(17) -0.02317(15) 0.45605(17) 0.0346(6) Uani 1 1 d . . .
C8AY C 0.75494(17) -0.00875(14) 0.40086(16) 0.0316(6) Uani 1 1 d . . .
N1G1 N 0.14471(14) 0.14172(13) 0.18377(13) 0.0343(5) Uani 1 1 d . . .
C2G1 C 0.07713(18) 0.09897(16) 0.22604(15) 0.0336(6) Uani 1 1 d . . .
C3G1 C -0.00554(18) 0.13833(17) 0.24510(16) 0.0380(6) Uani 1 1 d . . .
H3G1 H -0.0525 0.1069 0.2743 0.046 Uiso 1 1 calc R . .
C4G1 C -0.01995(19) 0.22262(17) 0.22196(16) 0.0402(7) Uani 1 1 d . . .
H4G1 H -0.0761 0.2503 0.2358 0.048 Uiso 1 1 calc R . .
C5G1 C 0.04896(19) 0.26612(17) 0.17815(16) 0.0415(7) Uani 1 1 d . . .
H5G1 H 0.0412 0.3243 0.1606 0.050 Uiso 1 1 calc R . .
C6G1 C 0.12972(19) 0.22305(16) 0.16038(16) 0.0383(7) Uani 1 1 d . . .
H6G1 H 0.1770 0.2531 0.1299 0.046 Uiso 1 1 calc R . .
C7G1 C 0.0967(2) 0.00708(16) 0.25084(18) 0.0494(7) Uani 1 1 d . . .
H7G1 H 0.0935 -0.0285 0.1956 0.074 Uiso 1 1 calc R . .
H7G2 H 0.0511 -0.0130 0.2945 0.074 Uiso 1 1 calc R . .
H7G3 H 0.1582 0.0028 0.2785 0.074 Uiso 1 1 calc R . .
N1G2 N 0.65574(15) 0.17958(12) 0.32804(14) 0.0355(5) Uani 1 1 d . . .
C2G2 C 0.6244(2) 0.15473(16) 0.2457(2) 0.0513(8) Uani 1 1 d . . .
C3G2 C 0.5228(3) 0.1615(2) 0.2279(3) 0.0775(13) Uani 1 1 d . . .
H3G2 H 0.4956 0.1453 0.1710 0.093 Uiso 1 1 calc R . .
C4G2 C 0.4723(3) 0.1918(3) 0.2976(4) 0.0835(13) Uani 1 1 d . . .
H4G2 H 0.4077 0.1960 0.2889 0.100 Uiso 1 1 calc R . .
C5G2 C 0.5065(3) 0.2150(2) 0.3740(4) 0.0912(14) Uani 1 1 d D . .
H5G2 H 0.4683 0.2368 0.4206 0.109 Uiso 1 1 calc R . .
C6G2 C 0.5965(2) 0.20834(17) 0.3878(2) 0.0542(8) Uani 1 1 d D . .
C7G2 C 0.6839(3) 0.1236(2) 0.1746(3) 0.0468(10) Uani 0.70 1 d P . .
C8G2 C 0.5993(8) 0.2410(6) 0.4719(6) 0.062(3) Uani 0.30 1 d PD . .
O1X O 0.32119(12) 0.07690(10) 0.14870(11) 0.0352(4) Uani 1 1 d D . .
H1OX H 0.2611(17) 0.098(2) 0.168(2) 0.094(12) Uiso 1 1 d D . .
C1X C 0.24512(19) -0.10028(15) 0.07270(16) 0.0368(6) Uani 1 1 d . . .
H1X H 0.2939 -0.1195 0.1114 0.044 Uiso 1 1 calc R . .
C2X C 0.1724(2) -0.15444(16) 0.05132(18) 0.0418(7) Uani 1 1 d . . .
H2X H 0.1710 -0.2107 0.0761 0.050 Uiso 1 1 calc R . .
C3X C 0.1019(2) -0.12686(16) -0.00604(18) 0.0422(7) Uani 1 1 d . . .
H3X H 0.0529 -0.1648 -0.0208 0.051 Uiso 1 1 calc R . .
C4X C 0.10173(19) -0.04491(16) -0.04212(17) 0.0385(6) Uani 1 1 d . . .
H4X H 0.0531 -0.0263 -0.0812 0.046 Uiso 1 1 calc R . .
C5X C 0.13843(18) 0.15744(15) -0.09575(16) 0.0355(6) Uani 1 1 d . . .
H5X H 0.0824 0.1400 -0.1242 0.043 Uiso 1 1 calc R . .
C6X C 0.16924(19) 0.24090(16) -0.10407(16) 0.0374(6) Uani 1 1 d . . .
H6X H 0.1344 0.2808 -0.1392 0.045 Uiso 1 1 calc R . .
C7X C 0.25025(19) 0.26713(15) -0.06185(16) 0.0375(6) Uani 1 1 d . . .
H7X H 0.2701 0.3248 -0.0680 0.045 Uiso 1 1 calc R . .
C8X C 0.30263(18) 0.20969(15) -0.01057(16) 0.0338(6) Uani 1 1 d . . .
H8X H 0.3579 0.2278 0.0187 0.041 Uiso 1 1 calc R . .
C9X C 0.31528(17) 0.05393(15) 0.05416(15) 0.0303(6) Uani 1 1 d . . .
C10X C 0.41174(16) 0.02778(14) 0.02564(15) 0.0293(6) Uani 1 1 d . . .
C11X C 0.46857(17) -0.01619(15) 0.08647(16) 0.0326(6) Uani 1 1 d . . .
H11X H 0.4481 -0.0274 0.1466 0.039 Uiso 1 1 calc R . .
C12X C 0.44496(17) 0.04412(15) -0.06085(16) 0.0323(6) Uani 1 1 d . . .
H12X H 0.4079 0.0750 -0.1035 0.039 Uiso 1 1 calc R . .
O1Y O 0.82836(12) 0.13137(10) 0.38447(11) 0.0319(4) Uani 1 1 d D . .
H1OY H 0.7700(14) 0.1512(16) 0.3647(17) 0.050(8) Uiso 1 1 d D . .
C1Y C 0.78577(18) 0.14340(16) 0.59508(16) 0.0370(6) Uani 1 1 d . . .
H1Y H 0.8393 0.1776 0.5898 0.044 Uiso 1 1 calc R . .
C2Y C 0.7274(2) 0.15355(18) 0.66914(18) 0.0462(7) Uani 1 1 d . . .
H2Y H 0.7409 0.1956 0.7144 0.055 Uiso 1 1 calc R . .
C3Y C 0.6504(2) 0.1031(2) 0.67689(19) 0.0505(8) Uani 1 1 d . . .
H3Y H 0.6117 0.1104 0.7279 0.061 Uiso 1 1 calc R . .
C4Y C 0.62864(19) 0.04187(19) 0.61170(19) 0.0471(7) Uani 1 1 d . . .
H4Y H 0.5756 0.0071 0.6180 0.056 Uiso 1 1 calc R . .
C5Y C 0.61084(19) -0.07999(17) 0.4268(2) 0.0462(7) Uani 1 1 d . . .
H5Y H 0.5583 -0.0896 0.4630 0.055 Uiso 1 1 calc R . .
C6Y C 0.6206(2) -0.12232(17) 0.3451(2) 0.0524(8) Uani 1 1 d . . .
H6Y H 0.5745 -0.1615 0.3252 0.063 Uiso 1 1 calc R . .
C7Y C 0.6960(2) -0.10877(16) 0.2916(2) 0.0468(7) Uani 1 1 d . . .
H7Y H 0.7015 -0.1388 0.2355 0.056 Uiso 1 1 calc R . .
C8Y C 0.76447(18) -0.05141(15) 0.31894(17) 0.0383(6) Uani 1 1 d . . .
H8Y H 0.8165 -0.0419 0.2820 0.046 Uiso 1 1 calc R . .
C9Y C 0.81688(17) 0.05961(14) 0.44379(15) 0.0295(6) Uani 1 1 d . . .
C10Y C 0.91252(16) 0.02771(14) 0.47024(14) 0.0276(6) Uani 1 1 d . . .
C11Y C 0.98613(16) 0.08473(15) 0.47500(15) 0.0291(6) Uani 1 1 d . . .
H11Y H 0.9775 0.1429 0.4577 0.035 Uiso 1 1 calc R . .
C12Y C 0.92791(17) -0.05688(14) 0.49508(15) 0.0295(6) Uani 1 1 d . . .
H12Y H 0.8787 -0.0967 0.4916 0.035 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
C1X C1AX C4AX 119.9(2) . . ?
C1X C1AX C9X 129.2(2) . . ?
C4AX C1AX C9X 110.92(19) . . ?
C4X C4AX C1AX 120.7(2) . . ?
C4X C4AX C5AX 131.0(2) . . ?
C1AX C4AX C5AX 108.3(2) . . ?
C5X C5AX C8AX 120.1(2) . . ?
C5X C5AX C4AX 131.1(2) . . ?
C8AX C5AX C4AX 108.7(2) . . ?
C8X C8AX C5AX 120.7(2) . . ?
C8X C8AX C9X 128.3(2) . . ?
C5AX C8AX C9X 110.8(2) . . ?
C1Y C1AY C4AY 121.2(2) . . ?
C1Y C1AY C9Y 128.1(2) . . ?
C4AY C1AY C9Y 110.7(2) . . ?
C4Y C4AY C1AY 119.5(2) . . ?
C4Y C4AY C5AY 132.0(2) . . ?
C1AY C4AY C5AY 108.5(2) . . ?
C5Y C5AY C8AY 119.4(2) . . ?
C5Y C5AY C4AY 131.5(2) . . ?
C8AY C5AY C4AY 109.1(2) . . ?
C8Y C8AY C5AY 120.9(2) . . ?
C8Y C8AY C9Y 128.9(2) . . ?
C5AY C8AY C9Y 110.2(2) . . ?
C6G1 N1G1 C2G1 118.1(2) . . ?
N1G1 C2G1 C3G1 121.2(2) . . ?
N1G1 C2G1 C7G1 116.4(2) . . ?
C3G1 C2G1 C7G1 122.4(2) . . ?
C4G1 C3G1 C2G1 120.3(2) . . ?
C4G1 C3G1 H3G1 119.8 . . ?
C2G1 C3G1 H3G1 119.8 . . ?
C3G1 C4G1 C5G1 118.4(2) . . ?
C3G1 C4G1 H4G1 120.8 . . ?
C5G1 C4G1 H4G1 120.8 . . ?
C4G1 C5G1 C6G1 118.5(2) . . ?
C4G1 C5G1 H5G1 120.8 . . ?
C6G1 C5G1 H5G1 120.8 . . ?
N1G1 C6G1 C5G1 123.4(2) . . ?
N1G1 C6G1 H6G1 118.3 . . ?
C5G1 C6G1 H6G1 118.3 . . ?
C2G1 C7G1 H7G1 109.5 . . ?
C2G1 C7G1 H7G2 109.5 . . ?
H7G1 C7G1 H7G2 109.5 . . ?
C2G1 C7G1 H7G3 109.5 . . ?
H7G1 C7G1 H7G3 109.5 . . ?
H7G2 C7G1 H7G3 109.5 . . ?
C6G2 N1G2 C2G2 118.5(3) . . ?
N1G2 C2G2 C7G2 122.9(3) . . ?
N1G2 C2G2 C3G2 117.2(3) . . ?
C7G2 C2G2 C3G2 119.9(3) . . ?
C4G2 C3G2 C2G2 116.1(3) . . ?
C4G2 C3G2 H3G2 122.0 . . ?
C2G2 C3G2 H3G2 122.0 . . ?
C5G2 C4G2 C3G2 123.6(4) . . ?
C5G2 C4G2 H4G2 118.2 . . ?
C3G2 C4G2 H4G2 118.2 . . ?
C4G2 C5G2 C6G2 119.0(4) . . ?
C4G2 C5G2 H5G2 120.5 . . ?
C6G2 C5G2 H5G2 120.5 . . ?
N1G2 C6G2 C5G2 125.6(4) . . ?
N1G2 C6G2 C8G2 137.1(6) . . ?
C5G2 C6G2 C8G2 97.3(6) . . ?
C9X O1X H1OX 109(2) . . ?
C1AX C1X C2X 119.5(3) . . ?
C1AX C1X H1X 120.3 . . ?
C2X C1X H1X 120.3 . . ?
C3X C2X C1X 120.3(2) . . ?
C3X C2X H2X 119.9 . . ?
C1X C2X H2X 119.9 . . ?
C4X C3X C2X 121.0(3) . . ?
C4X C3X H3X 119.5 . . ?
C2X C3X H3X 119.5 . . ?
C3X C4X C4AX 118.7(3) . . ?
C3X C4X H4X 120.7 . . ?
C4AX C4X H4X 120.7 . . ?
C6X C5X C5AX 118.8(2) . . ?
C6X C5X H5X 120.6 . . ?
C5AX C5X H5X 120.6 . . ?
C5X C6X C7X 120.9(2) . . ?
C5X C6X H6X 119.5 . . ?
C7X C6X H6X 119.5 . . ?
C6X C7X C8X 120.5(2) . . ?
C6X C7X H7X 119.7 . . ?
C8X C7X H7X 119.7 . . ?
C8AX C8X C7X 119.0(2) . . ?
C8AX C8X H8X 120.5 . . ?
C7X C8X H8X 120.5 . . ?
O1X C9X C8AX 111.22(18) . . ?
O1X C9X C1AX 111.73(18) . . ?
C8AX C9X C1AX 101.32(19) . . ?
O1X C9X C10X 106.82(19) . . ?
C8AX C9X C10X 114.29(19) . . ?
C1AX C9X C10X 111.56(18) . . ?
C12X C10X C11X 117.6(2) . . ?
C12X C10X C9X 122.5(2) . . ?
C11X C10X C9X 119.9(2) . . ?
C10X C11X C12X 121.1(2) . 3_655 ?
C10X C11X H11X 119.5 . . ?
C12X C11X H11X 119.5 3_655 . ?
C10X C12X C11X 121.3(2) . 3_655 ?
C10X C12X H12X 119.3 . . ?
C11X C12X H12X 119.3 3_655 . ?
C9Y O1Y H1OY 109.2(16) . . ?
C1AY C1Y C2Y 118.6(3) . . ?
C1AY C1Y H1Y 120.7 . . ?
C2Y C1Y H1Y 120.7 . . ?
C3Y C2Y C1Y 120.4(3) . . ?
C3Y C2Y H2Y 119.8 . . ?
C1Y C2Y H2Y 119.8 . . ?
C2Y C3Y C4Y 121.1(2) . . ?
C2Y C3Y H3Y 119.5 . . ?
C4Y C3Y H3Y 119.5 . . ?
C3Y C4Y C4AY 119.2(3) . . ?
C3Y C4Y H4Y 120.4 . . ?
C4AY C4Y H4Y 120.4 . . ?
C6Y C5Y C5AY 119.5(3) . . ?
C6Y C5Y H5Y 120.3 . . ?
C5AY C5Y H5Y 120.3 . . ?
C7Y C6Y C5Y 121.0(3) . . ?
C7Y C6Y H6Y 119.5 . . ?
C5Y C6Y H6Y 119.5 . . ?
C6Y C7Y C8Y 120.7(3) . . ?
C6Y C7Y H7Y 119.7 . . ?
C8Y C7Y H7Y 119.7 . . ?
C8AY C8Y C7Y 118.5(2) . . ?
C8AY C8Y H8Y 120.7 . . ?
C7Y C8Y H8Y 120.7 . . ?
O1Y C9Y C10Y 107.14(18) . . ?
O1Y C9Y C8AY 111.80(19) . . ?
C10Y C9Y C8AY 114.16(18) . . ?
O1Y C9Y C1AY 112.49(17) . . ?
C10Y C9Y C1AY 109.80(18) . . ?
C8AY C9Y C1AY 101.51(19) . . ?
C12Y C10Y C11Y 118.2(2) . . ?
C12Y C10Y C9Y 121.4(2) . . ?
C11Y C10Y C9Y 120.3(2) . . ?
C12Y C11Y C10Y 120.4(2) 3_756 . ?
C12Y C11Y H11Y 119.8 3_756 . ?
C10Y C11Y H11Y 119.8 . . ?
C10Y C12Y C11Y 121.4(2) . 3_756 ?
C10Y C12Y H12Y 119.3 . . ?
C11Y C12Y H12Y 119.3 3_756 . ?
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
C1AX C1X 1.382(3) . ?
C1AX C4AX 1.402(3) . ?
C1AX C9X 1.528(3) . ?
C4AX C4X 1.386(3) . ?
C4AX C5AX 1.472(3) . ?
C5AX C5X 1.391(3) . ?
C5AX C8AX 1.402(3) . ?
C8AX C8X 1.376(3) . ?
C8AX C9X 1.526(3) . ?
C1AY C1Y 1.380(3) . ?
C1AY C4AY 1.398(3) . ?
C1AY C9Y 1.529(3) . ?
C4AY C4Y 1.390(3) . ?
C4AY C5AY 1.464(4) . ?
C5AY C5Y 1.388(4) . ?
C5AY C8AY 1.405(3) . ?
C8AY C8Y 1.380(3) . ?
C8AY C9Y 1.526(3) . ?
N1G1 C6G1 1.331(3) . ?
N1G1 C2G1 1.348(3) . ?
C2G1 C3G1 1.385(4) . ?
C2G1 C7G1 1.504(4) . ?
C3G1 C4G1 1.373(4) . ?
C3G1 H3G1 0.9500 . ?
C4G1 C5G1 1.379(4) . ?
C4G1 H4G1 0.9500 . ?
C5G1 C6G1 1.384(4) . ?
C5G1 H5G1 0.9500 . ?
C6G1 H6G1 0.9500 . ?
C7G1 H7G1 0.9800 . ?
C7G1 H7G2 0.9800 . ?
C7G1 H7G3 0.9800 . ?
N1G2 C6G2 1.318(3) . ?
N1G2 C2G2 1.339(4) . ?
C2G2 C7G2 1.450(5) . ?
C2G2 C3G2 1.503(5) . ?
C3G2 C4G2 1.353(6) . ?
C3G2 H3G2 0.9500 . ?
C4G2 C5G2 1.270(6) . ?
C4G2 H4G2 0.9500 . ?
C5G2 C6G2 1.328(6) . ?
C5G2 H5G2 0.9500 . ?
C6G2 C8G2 1.332(9) . ?
O1X C9X 1.430(3) . ?
O1X H1OX 0.980(19) . ?
C1X C2X 1.387(4) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.385(4) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.383(4) . ?
C3X H3X 0.9500 . ?
C4X H4X 0.9500 . ?
C5X C6X 1.383(4) . ?
C5X H5X 0.9500 . ?
C6X C7X 1.386(4) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.389(3) . ?
C7X H7X 0.9500 . ?
C8X H8X 0.9500 . ?
C9X C10X 1.528(3) . ?
C10X C12X 1.386(3) . ?
C10X C11X 1.388(3) . ?
C11X C12X 1.391(3) 3_655 ?
C11X H11X 0.9500 . ?
C12X C11X 1.391(3) 3_655 ?
C12X H12X 0.9500 . ?
O1Y C9Y 1.428(3) . ?
O1Y H1OY 0.946(18) . ?
C1Y C2Y 1.398(3) . ?
C1Y H1Y 0.9500 . ?
C2Y C3Y 1.376(4) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.383(4) . ?
C3Y H3Y 0.9500 . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.376(4) . ?
C5Y H5Y 0.9500 . ?
C6Y C7Y 1.376(4) . ?
C6Y H6Y 0.9500 . ?
C7Y C8Y 1.394(4) . ?
C7Y H7Y 0.9500 . ?
C8Y H8Y 0.9500 . ?
C9Y C10Y 1.524(3) . ?
C10Y C12Y 1.386(3) . ?
C10Y C11Y 1.394(3) . ?
C11Y C12Y 1.390(3) 3_756 ?
C11Y H11Y 0.9500 . ?
C12Y C11Y 1.390(3) 3_756 ?
C12Y H12Y 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
O1X H1OX N1G1 0.980(19) 1.85(2) 2.818(3) 170(3) .
O1Y H1OY N1G2 0.946(18) 1.798(19) 2.741(3) 175(2) .
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
C1X C1AX C4AX C4X -0.3(3) . . . . ?
C9X C1AX C4AX C4X -177.9(2) . . . . ?
C1X C1AX C4AX C5AX 178.1(2) . . . . ?
C9X C1AX C4AX C5AX 0.5(2) . . . . ?
C4X C4AX C5AX C5X 2.1(4) . . . . ?
C1AX C4AX C5AX C5X -176.1(2) . . . . ?
C4X C4AX C5AX C8AX 178.3(2) . . . . ?
C1AX C4AX C5AX C8AX 0.1(2) . . . . ?
C5X C5AX C8AX C8X 0.5(3) . . . . ?
C4AX C5AX C8AX C8X -176.2(2) . . . . ?
C5X C5AX C8AX C9X 176.0(2) . . . . ?
C4AX C5AX C8AX C9X -0.7(2) . . . . ?
C1Y C1AY C4AY C4Y -1.1(3) . . . . ?
C9Y C1AY C4AY C4Y 178.7(2) . . . . ?
C1Y C1AY C4AY C5AY 177.4(2) . . . . ?
C9Y C1AY C4AY C5AY -2.8(3) . . . . ?
C4Y C4AY C5AY C5Y 3.5(4) . . . . ?
C1AY C4AY C5AY C5Y -174.7(3) . . . . ?
C4Y C4AY C5AY C8AY -179.6(2) . . . . ?
C1AY C4AY C5AY C8AY 2.2(3) . . . . ?
C5Y C5AY C8AY C8Y -1.2(3) . . . . ?
C4AY C5AY C8AY C8Y -178.6(2) . . . . ?
C5Y C5AY C8AY C9Y 176.7(2) . . . . ?
C4AY C5AY C8AY C9Y -0.8(3) . . . . ?
C6G1 N1G1 C2G1 C3G1 -0.3(3) . . . . ?
C6G1 N1G1 C2G1 C7G1 179.7(2) . . . . ?
N1G1 C2G1 C3G1 C4G1 -0.7(4) . . . . ?
C7G1 C2G1 C3G1 C4G1 179.4(2) . . . . ?
C2G1 C3G1 C4G1 C5G1 1.1(4) . . . . ?
C3G1 C4G1 C5G1 C6G1 -0.6(4) . . . . ?
C2G1 N1G1 C6G1 C5G1 0.8(4) . . . . ?
C4G1 C5G1 C6G1 N1G1 -0.3(4) . . . . ?
C6G2 N1G2 C2G2 C7G2 178.9(3) . . . . ?
C6G2 N1G2 C2G2 C3G2 -0.2(3) . . . . ?
N1G2 C2G2 C3G2 C4G2 -0.4(4) . . . . ?
C7G2 C2G2 C3G2 C4G2 -179.5(3) . . . . ?
C2G2 C3G2 C4G2 C5G2 1.0(5) . . . . ?
C3G2 C4G2 C5G2 C6G2 -1.0(6) . . . . ?
C2G2 N1G2 C6G2 C5G2 0.2(4) . . . . ?
C2G2 N1G2 C6G2 C8G2 -176.9(6) . . . . ?
C4G2 C5G2 C6G2 N1G2 0.4(6) . . . . ?
C4G2 C5G2 C6G2 C8G2 178.4(5) . . . . ?
C4AX C1AX C1X C2X -0.3(3) . . . . ?
C9X C1AX C1X C2X 176.8(2) . . . . ?
C1AX C1X C2X C3X 0.9(4) . . . . ?
C1X C2X C3X C4X -0.9(4) . . . . ?
C2X C3X C4X C4AX 0.3(4) . . . . ?
C1AX C4AX C4X C3X 0.3(3) . . . . ?
C5AX C4AX C4X C3X -177.7(2) . . . . ?
C8AX C5AX C5X C6X 0.4(3) . . . . ?
C4AX C5AX C5X C6X 176.2(2) . . . . ?
C5AX C5X C6X C7X -0.8(3) . . . . ?
C5X C6X C7X C8X 0.4(3) . . . . ?
C5AX C8AX C8X C7X -0.9(3) . . . . ?
C9X C8AX C8X C7X -175.6(2) . . . . ?
C6X C7X C8X C8AX 0.5(3) . . . . ?
C8X C8AX C9X O1X 57.1(3) . . . . ?
C5AX C8AX C9X O1X -118.0(2) . . . . ?
C8X C8AX C9X C1AX 176.0(2) . . . . ?
C5AX C8AX C9X C1AX 0.9(2) . . . . ?
C8X C8AX C9X C10X -63.9(3) . . . . ?
C5AX C8AX C9X C10X 121.0(2) . . . . ?
C1X C1AX C9X O1X -59.7(3) . . . . ?
C4AX C1AX C9X O1X 117.7(2) . . . . ?
C1X C1AX C9X C8AX -178.2(2) . . . . ?
C4AX C1AX C9X C8AX -0.8(2) . . . . ?
C1X C1AX C9X C10X 59.8(3) . . . . ?
C4AX C1AX C9X C10X -122.8(2) . . . . ?
O1X C9X C10X C12X -145.5(2) . . . . ?
C8AX C9X C10X C12X -22.0(3) . . . . ?
C1AX C9X C10X C12X 92.2(3) . . . . ?
O1X C9X C10X C11X 36.4(3) . . . . ?
C8AX C9X C10X C11X 159.9(2) . . . . ?
C1AX C9X C10X C11X -85.9(3) . . . . ?
C12X C10X C11X C12X -1.1(4) . . . 3_655 ?
C9X C10X C11X C12X 177.1(2) . . . 3_655 ?
C11X C10X C12X C11X 1.1(4) . . . 3_655 ?
C9X C10X C12X C11X -177.0(2) . . . 3_655 ?
C4AY C1AY C1Y C2Y 0.1(4) . . . . ?
C9Y C1AY C1Y C2Y -179.7(2) . . . . ?
C1AY C1Y C2Y C3Y 0.7(4) . . . . ?
C1Y C2Y C3Y C4Y -0.5(4) . . . . ?
C2Y C3Y C4Y C4AY -0.5(4) . . . . ?
C1AY C4AY C4Y C3Y 1.3(4) . . . . ?
C5AY C4AY C4Y C3Y -176.8(2) . . . . ?
C8AY C5AY C5Y C6Y 1.1(4) . . . . ?
C4AY C5AY C5Y C6Y 177.8(2) . . . . ?
C5AY C5Y C6Y C7Y -0.4(4) . . . . ?
C5Y C6Y C7Y C8Y -0.2(4) . . . . ?
C5AY C8AY C8Y C7Y 0.5(3) . . . . ?
C9Y C8AY C8Y C7Y -176.8(2) . . . . ?
C6Y C7Y C8Y C8AY 0.1(4) . . . . ?
C8Y C8AY C9Y O1Y 56.6(3) . . . . ?
C5AY C8AY C9Y O1Y -121.0(2) . . . . ?
C8Y C8AY C9Y C10Y -65.2(3) . . . . ?
C5AY C8AY C9Y C10Y 117.2(2) . . . . ?
C8Y C8AY C9Y C1AY 176.7(2) . . . . ?
C5AY C8AY C9Y C1AY -0.8(2) . . . . ?
C1Y C1AY C9Y O1Y -58.3(3) . . . . ?
C4AY C1AY C9Y O1Y 121.9(2) . . . . ?
C1Y C1AY C9Y C10Y 60.9(3) . . . . ?
C4AY C1AY C9Y C10Y -118.9(2) . . . . ?
C1Y C1AY C9Y C8AY -178.0(2) . . . . ?
C4AY C1AY C9Y C8AY 2.3(2) . . . . ?
O1Y C9Y C10Y C12Y -153.83(19) . . . . ?
C8AY C9Y C10Y C12Y -29.5(3) . . . . ?
C1AY C9Y C10Y C12Y 83.7(3) . . . . ?
O1Y C9Y C10Y C11Y 29.9(3) . . . . ?
C8AY C9Y C10Y C11Y 154.2(2) . . . . ?
C1AY C9Y C10Y C11Y -92.6(2) . . . . ?
C12Y C10Y C11Y C12Y -0.7(3) . . . 3_756 ?
C9Y C10Y C11Y C12Y 175.7(2) . . . 3_756 ?
C11Y C10Y C12Y C11Y 0.7(4) . . . 3_756 ?
C9Y C10Y C12Y C11Y -175.7(2) . . . 3_756 ?
