#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202561.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_7202561
loop_
_publ_author_name
'Lavy, Tali'
'Kaftory, Menahem'
_publ_section_title
;
 Channels formation through photodimerization of guest molecules within
 solid inclusion compounds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              123
_journal_paper_doi               10.1039/b615032b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '(C30 H22 O2), 2(C6 H7 N O)'
_chemical_formula_sum            'C42 H38 N2 O5'
_chemical_formula_weight         650.74
_chemical_name_common
;
1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol 3,7-
Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione,2,6-dimethyl
clathrate monohydrate
;
_chemical_name_systematic
;
1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol
3,7-Diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-
4,8-dione,2,6-dimethyl clathrate monohydrate
;
_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                95.128(11)
_cell_angle_beta                 108.375(14)
_cell_angle_gamma                112.176(15)
_cell_formula_units_Z            2
_cell_length_a                   10.864(3)
_cell_length_b                   11.536(3)
_cell_length_c                   16.320(6)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1746.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.2435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8720
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.608
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.608
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0387
_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)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                1411
_reflns_number_total             5431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615032b.txt
_cod_data_source_block           hp1r4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1746.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202561
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
O1A O 0.5784(4) 0.1214(4) 0.4216(2) 0.0831(11) Uani 1 1 d . . .
C1A C 0.7501(4) 0.2163(4) 0.2859(3) 0.0661(13) Uani 1 1 d . . .
C2A C 0.7417(4) 0.1814(4) 0.3503(3) 0.0659(13) Uani 1 1 d . . .
C3A C 0.7186(5) 0.1372(4) 0.4276(3) 0.0660(12) Uani 1 1 d . . .
C4A C 0.7188(5) 0.0054(4) 0.4249(2) 0.0665(12) Uani 1 1 d . . .
C5A C 0.6135(5) -0.0918(6) 0.4393(3) 0.0957(15) Uani 1 1 d . . .
H5A H 0.5395 -0.0784 0.4490 0.115 Uiso 1 1 calc R . .
C6A C 0.6176(6) -0.2117(6) 0.4392(4) 0.1203(19) Uani 1 1 d . . .
H6A H 0.5477 -0.2771 0.4507 0.144 Uiso 1 1 calc R . .
C7A C 0.7223(8) -0.2333(5) 0.4225(4) 0.123(2) Uani 1 1 d . . .
H7A H 0.7222 -0.3142 0.4207 0.147 Uiso 1 1 calc R . .
C8A C 0.8281(6) -0.1371(6) 0.4084(3) 0.1021(16) Uani 1 1 d . . .
H8A H 0.9008 -0.1515 0.3975 0.123 Uiso 1 1 calc R . .
C9A C 0.8261(5) -0.0178(5) 0.4103(3) 0.0820(14) Uani 1 1 d . . .
H9A H 0.8991 0.0483 0.4016 0.098 Uiso 1 1 calc R . .
C10A C 0.8317(5) 0.2299(5) 0.5138(3) 0.0695(13) Uani 1 1 d . . .
C11A C 0.8127(5) 0.2114(5) 0.5920(4) 0.0951(16) Uani 1 1 d . . .
H11A H 0.7303 0.1446 0.5912 0.114 Uiso 1 1 calc R . .
C12A C 0.9178(7) 0.2938(6) 0.6724(3) 0.116(2) Uani 1 1 d . . .
H12A H 0.9052 0.2824 0.7254 0.139 Uiso 1 1 calc R . .
C13A C 1.0391(6) 0.3910(6) 0.6737(4) 0.113(2) Uani 1 1 d . . .
H13A H 1.1094 0.4443 0.7278 0.135 Uiso 1 1 calc R . .
C14A C 1.0588(6) 0.4113(5) 0.5976(4) 0.1065(18) Uani 1 1 d . . .
H14A H 1.1411 0.4788 0.5990 0.128 Uiso 1 1 calc R . .
C15A C 0.9533(6) 0.3290(5) 0.5168(3) 0.0864(15) Uani 1 1 d . . .
H15A H 0.9661 0.3421 0.4641 0.104 Uiso 1 1 calc R . .
C16A C 0.0485(5) 0.1269(4) 0.1216(3) 0.0687(12) Uani 1 1 d . . .
C17A C 0.0875(4) 0.2140(4) 0.2102(3) 0.0746(13) Uani 1 1 d . . .
H17A H 0.0034 0.2278 0.2089 0.090 Uiso 1 1 calc R . .
C18A C 0.1226(5) 0.1469(5) 0.2829(3) 0.0933(16) Uani 1 1 d . . .
H18A H 0.0869 0.1465 0.3278 0.112 Uiso 1 1 calc R . .
C19A C 0.2041(5) 0.0895(4) 0.2813(3) 0.0899(15) Uani 1 1 d . . .
H19A H 0.2303 0.0485 0.3258 0.108 Uiso 1 1 calc R . .
C20A C 0.2554(4) 0.0905(4) 0.2061(3) 0.0778(13) Uani 1 1 d . . .
C21A C 0.3074(4) -0.0144(4) 0.1938(3) 0.1150(18) Uani 1 1 d . . .
H21A H 0.3382 -0.0090 0.1447 0.173 Uiso 1 1 calc R . .
H21B H 0.2302 -0.0977 0.1822 0.173 Uiso 1 1 calc R . .
H21C H 0.3862 -0.0020 0.2469 0.173 Uiso 1 1 calc R . .
O2A O -0.0549(3) 0.1093(2) 0.05339(17) 0.0745(9) Uani 1 1 d . . .
N1A N 0.1327(3) 0.0662(3) 0.1243(2) 0.0702(10) Uani 1 1 d . . .
H1NA H 0.1148 0.0121 0.0775 0.084 Uiso 1 1 calc R . .
O1B O 0.8780(3) 0.3213(3) 0.03903(18) 0.0734(9) Uani 1 1 d . . .
C1B C 0.7555(4) 0.2547(4) 0.2081(3) 0.0653(13) Uani 1 1 d . . .
C2B C 0.7562(4) 0.2847(4) 0.1407(3) 0.0623(12) Uani 1 1 d . . .
C3B C 0.7596(4) 0.3265(4) 0.0576(3) 0.0594(11) Uani 1 1 d . . .
C4B C 0.7832(5) 0.4665(4) 0.0697(2) 0.0614(11) Uani 1 1 d . . .
C5B C 0.9049(5) 0.5632(5) 0.0695(2) 0.0676(12) Uani 1 1 d . . .
H5B H 0.9758 0.5436 0.0604 0.081 Uiso 1 1 calc R . .
C6B C 0.9229(4) 0.6900(5) 0.0828(2) 0.0780(13) Uani 1 1 d . . .
H6B H 1.0053 0.7540 0.0813 0.094 Uiso 1 1 calc R . .
C7B C 0.8226(6) 0.7227(5) 0.0979(3) 0.0899(15) Uani 1 1 d . . .
H7B H 0.8369 0.8083 0.1076 0.108 Uiso 1 1 calc R . .
C8B C 0.7007(5) 0.6278(5) 0.0985(3) 0.0938(16) Uani 1 1 d . . .
H8B H 0.6312 0.6487 0.1086 0.113 Uiso 1 1 calc R . .
C9B C 0.6805(4) 0.5008(4) 0.0841(3) 0.0818(13) Uani 1 1 d . . .
H9B H 0.5966 0.4370 0.0840 0.098 Uiso 1 1 calc R . .
C10B C 0.6196(5) 0.2434(4) -0.0236(3) 0.0649(12) Uani 1 1 d . . .
C11B C 0.6095(5) 0.2625(4) -0.1071(3) 0.0833(14) Uani 1 1 d . . .
H11B H 0.6881 0.3240 -0.1141 0.100 Uiso 1 1 calc R . .
C12B C 0.4827(6) 0.1910(5) -0.1816(3) 0.0985(17) Uani 1 1 d . . .
H12B H 0.4768 0.2046 -0.2377 0.118 Uiso 1 1 calc R . .
C13B C 0.3680(6) 0.1007(6) -0.1704(4) 0.104(2) Uani 1 1 d . . .
H13B H 0.2834 0.0532 -0.2196 0.124 Uiso 1 1 calc R . .
C14B C 0.3747(5) 0.0789(4) -0.0891(4) 0.0931(16) Uani 1 1 d . . .
H14B H 0.2956 0.0169 -0.0829 0.112 Uiso 1 1 calc R . .
C15B C 0.5021(5) 0.1506(4) -0.0142(3) 0.0763(13) Uani 1 1 d . . .
H15B H 0.5074 0.1357 0.0416 0.092 Uiso 1 1 calc R . .
O2B O 0.5237(3) 0.3283(3) 0.3780(2) 0.0921(10) Uani 1 1 d . . .
N1B N 0.3405(3) 0.3771(3) 0.3077(2) 0.0790(11) Uani 1 1 d . . .
H1NB H 0.3600 0.4326 0.3542 0.095 Uiso 1 1 calc . . .
C16B C 0.4225(5) 0.3154(4) 0.3106(3) 0.0718(13) Uani 1 1 d . . .
C17B C 0.3865(4) 0.2286(4) 0.2227(3) 0.0753(13) Uani 1 1 d . . .
H17B H 0.4712 0.2152 0.2245 0.090 Uiso 1 1 calc R . .
C18B C 0.3507(4) 0.2948(4) 0.1506(3) 0.0845(14) Uani 1 1 d . . .
H18B H 0.3858 0.2948 0.1055 0.101 Uiso 1 1 calc R . .
C19B C 0.2681(5) 0.3534(4) 0.1523(3) 0.0841(15) Uani 1 1 d . . .
H19B H 0.2419 0.3944 0.1078 0.101 Uiso 1 1 calc R . .
C20B C 0.2179(5) 0.3523(4) 0.2272(3) 0.0738(13) Uani 1 1 d . . .
C21B C 0.1705(4) 0.4599(4) 0.2395(3) 0.1128(18) Uani 1 1 d . . .
H21D H 0.1394 0.4559 0.2885 0.169 Uiso 1 1 calc R . .
H21E H 0.0927 0.4492 0.1864 0.169 Uiso 1 1 calc R . .
H21F H 0.2497 0.5420 0.2514 0.169 Uiso 1 1 calc R . .
O1W O 0.3028(4) 0.5087(5) 0.4574(2) 0.1392(15) Uani 1 1 d . . .
H1OA H 0.580(5) 0.187(4) 0.421(3) 0.08(2) Uiso 1 1 d . . .
H1OB H 0.884(4) 0.252(3) 0.049(2) 0.088(17) Uiso 1 1 d . . .
H1WA H 0.354(5) 0.457(5) 0.472(3) 0.15(3) Uiso 1 1 d . . .
H1WB H 0.381(7) 0.584(7) 0.522(5) 0.29(4) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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
C3A O1A H1OA 105(4) . . ?
C2A C1A C1B 178.1(5) . . ?
C1A C2A C3A 175.1(4) . . ?
O1A C3A C2A 108.2(3) . . ?
O1A C3A C10A 110.6(3) . . ?
C2A C3A C10A 112.0(4) . . ?
O1A C3A C4A 106.9(4) . . ?
C2A C3A C4A 109.5(4) . . ?
C10A C3A C4A 109.6(3) . . ?
C5A C4A C9A 118.7(4) . . ?
C5A C4A C3A 120.3(5) . . ?
C9A C4A C3A 121.0(5) . . ?
C4A C5A C6A 119.6(5) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
C7A C6A C5A 120.7(5) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C6A C7A C8A 120.2(6) . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A C9A 119.2(5) . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A H8A 120.4 . . ?
C4A C9A C8A 121.5(5) . . ?
C4A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
C15A C10A C11A 119.2(5) . . ?
C15A C10A C3A 122.1(5) . . ?
C11A C10A C3A 118.7(5) . . ?
C10A C11A C12A 119.5(5) . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A H11A 120.3 . . ?
C13A C12A C11A 120.2(6) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C14A C13A C12A 121.1(6) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C13A C14A C15A 118.8(6) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
C10A C15A C14A 121.2(5) . . ?
C10A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
O2A C16A N1A 122.5(4) . . ?
O2A C16A C17A 123.6(4) . . ?
N1A C16A C17A 113.9(4) . . ?
C18A C17A C16A 108.9(4) . . ?
C18A C17A C20B 111.7(3) . . ?
C16A C17A C20B 111.5(3) . . ?
C18A C17A H17A 108.2 . . ?
C16A C17A H17A 108.2 . . ?
C20B C17A H17A 108.2 . . ?
C19A C18A C17A 117.9(5) . . ?
C19A C18A H18A 121.0 . . ?
C17A C18A H18A 121.0 . . ?
C18A C19A C20A 118.6(4) . . ?
C18A C19A H19A 120.7 . . ?
C20A C19A H19A 120.7 . . ?
N1A C20A C19A 107.1(3) . . ?
N1A C20A C21A 107.8(3) . . ?
C19A C20A C21A 113.5(4) . . ?
N1A C20A C17B 110.8(3) . . ?
C19A C20A C17B 109.7(4) . . ?
C21A C20A C17B 107.9(4) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C16A N1A C20A 121.0(3) . . ?
C16A N1A H1NA 119.5 . . ?
C20A N1A H1NA 119.5 . . ?
C3B O1B H1OB 108(3) . . ?
C2B C1B C1A 178.1(5) . . ?
C1B C2B C3B 178.2(5) . . ?
O1B C3B C2B 110.8(3) . . ?
O1B C3B C4B 106.4(4) . . ?
C2B C3B C4B 109.3(3) . . ?
O1B C3B C10B 108.6(3) . . ?
C2B C3B C10B 112.4(4) . . ?
C4B C3B C10B 109.1(3) . . ?
C5B C4B C9B 117.6(4) . . ?
C5B C4B C3B 122.7(4) . . ?
C9B C4B C3B 119.7(4) . . ?
C4B C5B C6B 120.5(4) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C7B C6B C5B 121.4(4) . . ?
C7B C6B H6B 119.3 . . ?
C5B C6B H6B 119.3 . . ?
C6B C7B C8B 119.0(5) . . ?
C6B C7B H7B 120.5 . . ?
C8B C7B H7B 120.5 . . ?
C7B C8B C9B 120.2(4) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C8B C9B C4B 121.3(4) . . ?
C8B C9B H9B 119.3 . . ?
C4B C9B H9B 119.3 . . ?
C11B C10B C15B 118.8(4) . . ?
C11B C10B C3B 119.8(5) . . ?
C15B C10B C3B 121.3(4) . . ?
C10B C11B C12B 121.1(5) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
C13B C12B C11B 118.9(5) . . ?
C13B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C14B C13B C12B 121.5(6) . . ?
C14B C13B H13B 119.3 . . ?
C12B C13B H13B 119.3 . . ?
C13B C14B C15B 119.6(5) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C10B C15B C14B 120.1(4) . . ?
C10B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B N1B C20B 121.1(3) . . ?
C16B N1B H1NB 119.4 . . ?
C20B N1B H1NB 119.4 . . ?
O2B C16B N1B 123.9(4) . . ?
O2B C16B C17B 121.1(4) . . ?
N1B C16B C17B 115.0(4) . . ?
C18B C17B C16B 108.3(4) . . ?
C18B C17B C20A 111.4(3) . . ?
C16B C17B C20A 110.6(4) . . ?
C18B C17B H17B 108.8 . . ?
C16B C17B H17B 108.8 . . ?
C20A C17B H17B 108.8 . . ?
C19B C18B C17B 118.4(4) . . ?
C19B C18B H18B 120.8 . . ?
C17B C18B H18B 120.8 . . ?
C18B C19B C20B 118.3(4) . . ?
C18B C19B H19B 120.8 . . ?
C20B C19B H19B 120.8 . . ?
N1B C20B C19B 106.7(3) . . ?
N1B C20B C21B 107.1(3) . . ?
C19B C20B C21B 112.3(4) . . ?
N1B C20B C17A 111.3(4) . . ?
C19B C20B C17A 109.3(3) . . ?
C21B C20B C17A 110.1(4) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H1WA O1W H1WB 90(4) . . ?
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
O1A C3A 1.434(5) . ?
O1A H1OA 0.75(4) . ?
C1A C2A 1.176(5) . ?
C1A C1B 1.393(6) . ?
C2A C3A 1.461(5) . ?
C3A C10A 1.511(5) . ?
C3A C4A 1.518(5) . ?
C4A C5A 1.367(5) . ?
C4A C9A 1.373(5) . ?
C5A C6A 1.400(6) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.352(6) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.362(6) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.382(5) . ?
C8A H8A 0.9300 . ?
C9A H9A 0.9300 . ?
C10A C15A 1.366(5) . ?
C10A C11A 1.378(5) . ?
C11A C12A 1.393(6) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.363(6) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.350(6) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.399(5) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A O2A 1.241(4) . ?
C16A N1A 1.339(4) . ?
C16A C17A 1.521(5) . ?
C17A C18A 1.502(5) . ?
C17A C20B 1.611(5) . ?
C17A H17A 0.9800 . ?
C18A C19A 1.296(5) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.497(5) . ?
C19A H19A 0.9300 . ?
C20A N1A 1.472(4) . ?
C20A C21A 1.539(4) . ?
C20A C17B 1.615(5) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
N1A H1NA 0.8600 . ?
O1B C3B 1.432(4) . ?
O1B H1OB 0.85(3) . ?
C1B C2B 1.183(5) . ?
C2B C3B 1.486(5) . ?
C3B C4B 1.520(5) . ?
C3B C10B 1.546(5) . ?
C4B C5B 1.372(5) . ?
C4B C9B 1.392(5) . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.361(5) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.367(5) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.384(5) . ?
C8B H8B 0.9300 . ?
C9B H9B 0.9300 . ?
C10B C11B 1.376(5) . ?
C10B C15B 1.385(5) . ?
C11B C12B 1.401(5) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.367(6) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.357(6) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.408(5) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
O2B C16B 1.235(4) . ?
N1B C16B 1.327(4) . ?
N1B C20B 1.458(4) . ?
N1B H1NB 0.8600 . ?
C16B C17B 1.519(5) . ?
C17B C18B 1.488(5) . ?
C17B H17B 0.9800 . ?
C18B C19B 1.316(5) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.486(5) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.532(4) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
O1W H1WA 0.95(4) . ?
O1W H1WB 1.13(8) . ?
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
C1B C1A C2A C3A -38(19) . . . . ?
C1A C2A C3A O1A -3(6) . . . . ?
C1A C2A C3A C10A -125(6) . . . . ?
C1A C2A C3A C4A 113(6) . . . . ?
O1A C3A C4A C5A -15.7(5) . . . . ?
C2A C3A C4A C5A -132.7(4) . . . . ?
C10A C3A C4A C5A 104.1(5) . . . . ?
O1A C3A C4A C9A 165.9(4) . . . . ?
C2A C3A C4A C9A 48.9(5) . . . . ?
C10A C3A C4A C9A -74.3(5) . . . . ?
C9A C4A C5A C6A 0.3(7) . . . . ?
C3A C4A C5A C6A -178.1(4) . . . . ?
C4A C5A C6A C7A -1.9(8) . . . . ?
C5A C6A C7A C8A 2.1(9) . . . . ?
C6A C7A C8A C9A -0.7(8) . . . . ?
C5A C4A C9A C8A 1.1(6) . . . . ?
C3A C4A C9A C8A 179.5(4) . . . . ?
C7A C8A C9A C4A -1.0(7) . . . . ?
O1A C3A C10A C15A -131.8(4) . . . . ?
C2A C3A C10A C15A -11.1(6) . . . . ?
C4A C3A C10A C15A 110.6(5) . . . . ?
O1A C3A C10A C11A 49.8(5) . . . . ?
C2A C3A C10A C11A 170.4(4) . . . . ?
C4A C3A C10A C11A -67.8(5) . . . . ?
C15A C10A C11A C12A -0.3(6) . . . . ?
C3A C10A C11A C12A 178.2(4) . . . . ?
C10A C11A C12A C13A -0.6(7) . . . . ?
C11A C12A C13A C14A 1.3(9) . . . . ?
C12A C13A C14A C15A -1.1(8) . . . . ?
C11A C10A C15A C14A 0.5(7) . . . . ?
C3A C10A C15A C14A -177.9(4) . . . . ?
C13A C14A C15A C10A 0.2(7) . . . . ?
O2A C16A C17A C18A 136.1(4) . . . . ?
N1A C16A C17A C18A -41.4(5) . . . . ?
O2A C16A C17A C20B -100.2(4) . . . . ?
N1A C16A C17A C20B 82.3(4) . . . . ?
C16A C17A C18A C19A 44.7(5) . . . . ?
C20B C17A C18A C19A -79.0(5) . . . . ?
C17A C18A C19A C20A -1.5(7) . . . . ?
C18A C19A C20A N1A -42.3(6) . . . . ?
C18A C19A C20A C21A -161.1(4) . . . . ?
C18A C19A C20A C17B 78.0(5) . . . . ?
O2A C16A N1A C20A 179.4(4) . . . . ?
C17A C16A N1A C20A -3.1(5) . . . . ?
C19A C20A N1A C16A 44.9(5) . . . . ?
C21A C20A N1A C16A 167.4(4) . . . . ?
C17B C20A N1A C16A -74.7(5) . . . . ?
C2A C1A C1B C2B -5(25) . . . . ?
C1A C1B C2B C3B 143(12) . . . . ?
C1B C2B C3B O1B 95(14) . . . . ?
C1B C2B C3B C4B -22(14) . . . . ?
C1B C2B C3B C10B -144(14) . . . . ?
O1B C3B C4B C5B -5.2(5) . . . . ?
C2B C3B C4B C5B 114.5(4) . . . . ?
C10B C3B C4B C5B -122.2(4) . . . . ?
O1B C3B C4B C9B 176.6(3) . . . . ?
C2B C3B C4B C9B -63.7(5) . . . . ?
C10B C3B C4B C9B 59.6(5) . . . . ?
C9B C4B C5B C6B -0.3(6) . . . . ?
C3B C4B C5B C6B -178.6(3) . . . . ?
C4B C5B C6B C7B 1.2(6) . . . . ?
C5B C6B C7B C8B -1.1(7) . . . . ?
C6B C7B C8B C9B 0.1(7) . . . . ?
C7B C8B C9B C4B 0.7(7) . . . . ?
C5B C4B C9B C8B -0.6(6) . . . . ?
C3B C4B C9B C8B 177.7(4) . . . . ?
O1B C3B C10B C11B -51.8(5) . . . . ?
C2B C3B C10B C11B -174.8(3) . . . . ?
C4B C3B C10B C11B 63.8(5) . . . . ?
O1B C3B C10B C15B 129.3(4) . . . . ?
C2B C3B C10B C15B 6.3(5) . . . . ?
C4B C3B C10B C15B -115.1(4) . . . . ?
C15B C10B C11B C12B 0.6(6) . . . . ?
C3B C10B C11B C12B -178.4(4) . . . . ?
C10B C11B C12B C13B -0.1(7) . . . . ?
C11B C12B C13B C14B -0.3(8) . . . . ?
C12B C13B C14B C15B 0.2(8) . . . . ?
C11B C10B C15B C14B -0.7(6) . . . . ?
C3B C10B C15B C14B 178.2(3) . . . . ?
C13B C14B C15B C10B 0.3(7) . . . . ?
C20B N1B C16B O2B -176.7(4) . . . . ?
C20B N1B C16B C17B 5.2(6) . . . . ?
O2B C16B C17B C18B -138.7(4) . . . . ?
N1B C16B C17B C18B 39.5(5) . . . . ?
O2B C16B C17B C20A 99.0(4) . . . . ?
N1B C16B C17B C20A -82.8(4) . . . . ?
N1A C20A C17B C18B -0.8(5) . . . . ?
C19A C20A C17B C18B -118.8(4) . . . . ?
C21A C20A C17B C18B 117.0(4) . . . . ?
N1A C20A C17B C16B 119.7(4) . . . . ?
C19A C20A C17B C16B 1.7(5) . . . . ?
C21A C20A C17B C16B -122.5(4) . . . . ?
C16B C17B C18B C19B -43.2(5) . . . . ?
C20A C17B C18B C19B 78.6(5) . . . . ?
C17B C18B C19B C20B 1.2(6) . . . . ?
C16B N1B C20B C19B -46.4(5) . . . . ?
C16B N1B C20B C21B -166.9(4) . . . . ?
C16B N1B C20B C17A 72.7(5) . . . . ?
C18B C19B C20B N1B 42.6(5) . . . . ?
C18B C19B C20B C21B 159.7(4) . . . . ?
C18B C19B C20B C17A -77.8(5) . . . . ?
C18A C17A C20B N1B 1.9(5) . . . . ?
C16A C17A C20B N1B -120.2(4) . . . . ?
C18A C17A C20B C19B 119.5(4) . . . . ?
C16A C17A C20B C19B -2.6(5) . . . . ?
C18A C17A C20B C21B -116.7(4) . . . . ?
C16A C17A C20B C21B 121.1(4) . . . . ?
