#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:44:58 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039836.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_7039836
loop_
_publ_author_name
'Yang, Wenxue'
'Zhao, Ke-Qing'
'Prior, Timothy J.'
'Hughes, David L.'
'Arbaoui, Abdessamad'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Structural studies of Schiff-base [2 + 2] macrocycles derived from
 2,2'-oxydianiline and the ROP capability of their organoaluminium
 complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11990
_journal_page_last               12005
_journal_paper_doi               10.1039/c6dt01997h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H44 N4 O4, 2(C4 H8 O2)'
_chemical_formula_structural     L2H2.2(MeCOOEt)
_chemical_formula_sum            'C56 H60 N4 O8'
_chemical_formula_weight         917.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-15 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.003(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9034(15)
_cell_length_b                   11.5371(6)
_cell_length_c                   16.9261(12)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    120.00(16)
_cell_measurement_theta_max      28.6530
_cell_measurement_theta_min      3.6230
_cell_volume                     4836.4(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12476
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.714
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+74.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3777
_reflns_number_total             4267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01997h2.cif
_cod_data_source_block           struct2a
_cod_depositor_comments
'Adding full bibliography for 7039831--7039842.cif.'
_cod_database_code               7039836
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4640(2) 0.4217(5) 0.1546(3) 0.0205(11) Uani 1 1 d . . . . .
C2 C 0.4132(2) 0.4308(5) 0.1836(3) 0.0212(11) Uani 1 1 d . . . . .
C3 C 0.3902(2) 0.5392(5) 0.1919(3) 0.0214(11) Uani 1 1 d . . . . .
H3 H 0.3566 0.5435 0.2110 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4153(2) 0.6415(5) 0.1730(3) 0.0225(12) Uani 1 1 d . . . . .
C5 C 0.4653(2) 0.6314(5) 0.1441(3) 0.0247(12) Uani 1 1 d . . . . .
H5 H 0.4831 0.6985 0.1308 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4899(2) 0.5246(5) 0.1342(3) 0.0229(12) Uani 1 1 d . . . . .
C7 C 0.3858(2) 0.3256(5) 0.2048(3) 0.0231(12) Uani 1 1 d . . . . .
H7 H 0.4063 0.2598 0.2186 0.028 Uiso 1 1 calc R U . . .
N2 N 0.33442(18) 0.3206(4) 0.2052(3) 0.0256(11) Uani 1 1 d . . . . .
C8 C 0.3895(2) 0.7597(5) 0.1849(4) 0.0321(14) Uani 1 1 d . . . . .
C9A C 0.3730(5) 0.8037(11) 0.0903(7) 0.031(3) Uani 0.479(10) 1 d . . P A 1
H9A1 H 0.4050 0.8079 0.0634 0.047 Uiso 0.479(10) 1 calc R U P A 1
H9A2 H 0.3564 0.8788 0.0903 0.047 Uiso 0.479(10) 1 calc R U P A 1
H9A3 H 0.3482 0.7494 0.0634 0.047 Uiso 0.479(10) 1 calc R U P A 1
C10A C 0.3402(5) 0.7553(11) 0.2214(9) 0.032(4) Uani 0.479(10) 1 d . . P A 1
H10A H 0.3168 0.6976 0.1954 0.048 Uiso 0.479(10) 1 calc R U P A 1
H10B H 0.3228 0.8296 0.2167 0.048 Uiso 0.479(10) 1 calc R U P A 1
H10C H 0.3480 0.7358 0.2765 0.048 Uiso 0.479(10) 1 calc R U P A 1
C11A C 0.4297(6) 0.8437(14) 0.2179(10) 0.035(4) Uani 0.479(10) 1 d . . P A 1
H11A H 0.4609 0.8395 0.1893 0.052 Uiso 0.479(10) 1 calc R U P A 1
H11B H 0.4398 0.8265 0.2729 0.052 Uiso 0.479(10) 1 calc R U P A 1
H11C H 0.4146 0.9203 0.2131 0.052 Uiso 0.479(10) 1 calc R U P A 1
C9B C 0.3328(4) 0.7691(11) 0.1448(7) 0.033(3) Uani 0.521(10) 1 d . . P A 2
H9B1 H 0.3131 0.7000 0.1546 0.050 Uiso 0.521(10) 1 calc R U P A 2
H9B2 H 0.3339 0.7785 0.0886 0.050 Uiso 0.521(10) 1 calc R U P A 2
H9B3 H 0.3153 0.8349 0.1655 0.050 Uiso 0.521(10) 1 calc R U P A 2
C10B C 0.3806(5) 0.7677(11) 0.2823(7) 0.035(3) Uani 0.521(10) 1 d . . P A 2
H10D H 0.3593 0.7031 0.2964 0.053 Uiso 0.521(10) 1 calc R U P A 2
H10E H 0.3623 0.8387 0.2924 0.053 Uiso 0.521(10) 1 calc R U P A 2
H10F H 0.4151 0.7660 0.3134 0.053 Uiso 0.521(10) 1 calc R U P A 2
C11B C 0.4226(5) 0.8637(11) 0.1724(10) 0.032(3) Uani 0.521(10) 1 d . . P A 2
H11D H 0.4583 0.8535 0.1990 0.048 Uiso 0.521(10) 1 calc R U P A 2
H11E H 0.4062 0.9307 0.1934 0.048 Uiso 0.521(10) 1 calc R U P A 2
H11F H 0.4248 0.8743 0.1165 0.048 Uiso 0.521(10) 1 calc R U P A 2
C12 C 0.5423(2) 0.5201(5) 0.1049(3) 0.0251(12) Uani 1 1 d . . . . .
H12 H 0.5590 0.5890 0.0928 0.030 Uiso 1 1 calc R U . . .
N1 N 0.56648(18) 0.4233(4) 0.0950(3) 0.0216(10) Uani 1 1 d . . . . .
C13 C 0.6187(2) 0.4230(5) 0.0677(3) 0.0221(12) Uani 1 1 d . . . . .
C14 C 0.6351(2) 0.5053(5) 0.0154(3) 0.0269(13) Uani 1 1 d . . . . .
H14 H 0.6115 0.5635 -0.0038 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6872(2) 0.5005(5) -0.0084(3) 0.0277(13) Uani 1 1 d . . . . .
H15 H 0.6981 0.5550 -0.0440 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7222(2) 0.4154(5) 0.0208(4) 0.0308(14) Uani 1 1 d . . . . .
H16 H 0.7573 0.4145 0.0067 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7060(2) 0.3310(5) 0.0712(3) 0.0265(12) Uani 1 1 d . . . . .
H17 H 0.7299 0.2733 0.0905 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6535(2) 0.3327(5) 0.0929(3) 0.0219(11) Uani 1 1 d . . . . .
C19 C 0.3293(2) 0.1811(5) 0.3135(3) 0.0242(12) Uani 1 1 d . . . . .
C20 C 0.3094(2) 0.0806(5) 0.3441(4) 0.0269(13) Uani 1 1 d . . . . .
H20 H 0.3214 0.0566 0.3953 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2712(2) 0.0158(5) 0.2970(4) 0.0310(14) Uani 1 1 d . . . . .
H21 H 0.2571 -0.0514 0.3170 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2544(2) 0.0518(5) 0.2209(4) 0.0299(13) Uani 1 1 d . . . . .
H22 H 0.2289 0.0083 0.1896 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2751(2) 0.1525(5) 0.1897(4) 0.0300(13) Uani 1 1 d . . . . .
H23 H 0.2633 0.1762 0.1383 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3136(2) 0.2173(5) 0.2362(3) 0.0235(12) Uani 1 1 d . . . . .
O1 O 0.48586(17) 0.3170(4) 0.1457(3) 0.0288(10) Uani 1 1 d . . . . .
O2 O 0.63314(15) 0.2480(3) 0.1394(2) 0.0251(9) Uani 1 1 d . . . . .
C81 C 0.4589(3) 1.0380(7) 0.3951(5) 0.0504(19) Uani 1 1 d . . . B 1
H81A H 0.4932 1.0234 0.3759 0.076 Uiso 1 1 calc R U . B 1
H81B H 0.4617 1.1045 0.4293 0.076 Uiso 1 1 calc R U . B 1
H81C H 0.4323 1.0522 0.3509 0.076 Uiso 1 1 calc R U . B 1
C82 C 0.4427(3) 0.9354(7) 0.4402(4) 0.0451(18) Uani 1 1 d . . . B 1
C83 C 0.3819(4) 0.8679(8) 0.5342(5) 0.064(2) Uani 1 1 d . . . B 1
H83A H 0.4086 0.8068 0.5435 0.077 Uiso 1 1 calc R U . B 1
H83B H 0.3738 0.8971 0.5853 0.077 Uiso 1 1 calc R U . B 1
C84 C 0.3330(3) 0.8211(7) 0.4909(5) 0.062(2) Uani 1 1 d . . . B 1
H84A H 0.3190 0.7598 0.5213 0.093 Uiso 1 1 calc R U . B 1
H84B H 0.3412 0.7912 0.4406 0.093 Uiso 1 1 calc R U . B 1
H84C H 0.3064 0.8814 0.4823 0.093 Uiso 1 1 calc R U . B 1
O81 O 0.4038(2) 0.9615(5) 0.4888(4) 0.0540(14) Uani 1 1 d . . . B 1
O82A O 0.4520(4) 0.8320(9) 0.4331(7) 0.053(3) Uani 0.65 1 d . . P B 1
O82B O 0.4813(8) 0.8628(18) 0.4454(13) 0.056(5) Uani 0.35 1 d . . P B 1
C91 C 0.401(2) 0.828(5) 0.491(3) 0.050(12) Uiso 0.15 1 d . . P C 2
C93 C 0.4106(19) 0.931(4) 0.441(2) 0.019(8) Uiso 0.15 1 d . . P C 2
C94 C 0.396(4) 0.940(10) 0.633(7) 0.14(4) Uiso 0.15 1 d . . P C 2
C97 C 0.430(6) 0.819(14) 0.575(9) 0.13(5) Uiso 0.1 1 d . . P C 2
H1O H 0.512(4) 0.335(9) 0.125(6) 0.09(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'
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_3
O1 C1 C2 119.8(5) .
O1 C1 C6 121.9(5) .
C2 C1 C6 118.3(5) .
C3 C2 C1 119.7(5) .
C3 C2 C7 121.2(5) .
C1 C2 C7 119.0(5) .
C4 C3 C2 122.9(5) .
C4 C3 H3 118.6 .
C2 C3 H3 118.6 .
C3 C4 C5 116.8(5) .
C3 C4 C8 121.5(5) .
C5 C4 C8 121.7(5) .
C4 C5 C6 122.5(5) .
C4 C5 H5 118.8 .
C6 C5 H5 118.8 .
C5 C6 C1 119.8(5) .
C5 C6 C12 119.7(5) .
C1 C6 C12 120.5(5) .
N2 C7 C2 122.2(5) .
N2 C7 H7 118.9 .
C2 C7 H7 118.9 .
C7 N2 C24 116.3(5) .
C10A C8 C11A 116.2(10) .
C11B C8 C9B 112.7(9) .
C10A C8 C4 114.6(7) .
C11A C8 C4 111.2(7) .
C11B C8 C4 117.1(6) .
C9B C8 C4 113.1(6) .
C11B C8 C10B 103.1(9) .
C9B C8 C10B 102.9(7) .
C4 C8 C10B 106.1(6) .
C10A C8 C9A 106.6(8) .
C11A C8 C9A 104.6(9) .
C4 C8 C9A 101.9(6) .
C8 C9A H9A1 109.5 .
C8 C9A H9A2 109.5 .
H9A1 C9A H9A2 109.5 .
C8 C9A H9A3 109.5 .
H9A1 C9A H9A3 109.5 .
H9A2 C9A H9A3 109.5 .
C8 C10A H10A 109.5 .
C8 C10A H10B 109.5 .
H10A C10A H10B 109.5 .
C8 C10A H10C 109.5 .
H10A C10A H10C 109.5 .
H10B C10A H10C 109.5 .
C8 C11A H11A 109.5 .
C8 C11A H11B 109.5 .
H11A C11A H11B 109.5 .
C8 C11A H11C 109.5 .
H11A C11A H11C 109.5 .
H11B C11A H11C 109.5 .
C8 C9B H9B1 109.5 .
C8 C9B H9B2 109.5 .
H9B1 C9B H9B2 109.5 .
C8 C9B H9B3 109.5 .
H9B1 C9B H9B3 109.5 .
H9B2 C9B H9B3 109.5 .
C8 C10B H10D 109.5 .
C8 C10B H10E 109.5 .
H10D C10B H10E 109.5 .
C8 C10B H10F 109.5 .
H10D C10B H10F 109.5 .
H10E C10B H10F 109.5 .
C8 C11B H11D 109.5 .
C8 C11B H11E 109.5 .
H11D C11B H11E 109.5 .
C8 C11B H11F 109.5 .
H11D C11B H11F 109.5 .
H11E C11B H11F 109.5 .
N1 C12 C6 121.8(5) .
N1 C12 H12 119.1 .
C6 C12 H12 119.1 .
C12 N1 C13 119.9(5) .
C14 C13 C18 119.5(5) .
C14 C13 N1 123.0(5) .
C18 C13 N1 117.5(5) .
C13 C14 C15 120.0(5) .
C13 C14 H14 120.0 .
C15 C14 H14 120.0 .
C16 C15 C14 119.9(5) .
C16 C15 H15 120.1 .
C14 C15 H15 120.1 .
C15 C16 C17 120.7(5) .
C15 C16 H16 119.6 .
C17 C16 H16 119.6 .
C16 C17 C18 119.7(6) .
C16 C17 H17 120.1 .
C18 C17 H17 120.1 .
O2 C18 C13 116.8(5) .
O2 C18 C17 123.3(5) .
C13 C18 C17 119.9(5) .
C20 C19 C24 121.9(5) .
C20 C19 O2 119.6(5) 2_655
C24 C19 O2 118.5(5) 2_655
C19 C20 C21 119.0(6) .
C19 C20 H20 120.5 .
C21 C20 H20 120.5 .
C22 C21 C20 119.7(5) .
C22 C21 H21 120.1 .
C20 C21 H21 120.1 .
C21 C22 C23 121.1(6) .
C21 C22 H22 119.5 .
C23 C22 H22 119.5 .
C24 C23 C22 119.5(6) .
C24 C23 H23 120.2 .
C22 C23 H23 120.2 .
C19 C24 C23 118.6(5) .
C19 C24 N2 121.5(5) .
C23 C24 N2 119.8(5) .
C1 O1 H1O 100(8) .
C18 O2 C19 116.9(4) 2_655
C82 C81 H81A 109.5 .
C82 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C82 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
O82A C82 O82B 38.3(8) .
O82A C82 O81 115.3(9) .
O82B C82 O81 132.9(12) .
O82A C82 C81 131.4(9) .
O82B C82 C81 108.5(12) .
O81 C82 C81 112.3(6) .
C84 C83 O81 110.3(7) .
C84 C83 H83A 109.6 .
O81 C83 H83A 109.6 .
C84 C83 H83B 109.6 .
O81 C83 H83B 109.6 .
H83A C83 H83B 108.1 .
C83 C84 H84A 109.5 .
C83 C84 H84B 109.5 .
H84A C84 H84B 109.5 .
C83 C84 H84C 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
C82 O81 C83 118.6(6) .
O82B O82A C82 74.0(19) .
O82A O82B C82 67.7(18) .
C93 C91 C97 119(7) .
C91 C97 C94 103(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.340(7) .
C1 C2 1.408(7) .
C1 C6 1.411(8) .
C2 C3 1.389(8) .
C2 C7 1.455(7) .
C3 C4 1.388(8) .
C3 H3 0.9300 .
C4 C5 1.391(8) .
C4 C8 1.530(8) .
C5 C6 1.394(8) .
C5 H5 0.9300 .
C6 C12 1.445(7) .
C7 N2 1.281(7) .
C7 H7 0.9300 .
N2 C24 1.422(7) .
C8 C10A 1.431(13) .
C8 C11A 1.461(16) .
C8 C11B 1.484(14) .
C8 C9B 1.505(12) .
C8 C10B 1.689(13) .
C8 C9A 1.689(13) .
C9A H9A1 0.9600 .
C9A H9A2 0.9600 .
C9A H9A3 0.9600 .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
C9B H9B1 0.9600 .
C9B H9B2 0.9600 .
C9B H9B3 0.9600 .
C10B H10D 0.9600 .
C10B H10E 0.9600 .
C10B H10F 0.9600 .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
C12 N1 1.288(7) .
C12 H12 0.9300 .
N1 C13 1.426(7) .
C13 C14 1.388(8) .
C13 C18 1.392(8) .
C14 C15 1.399(8) .
C14 H14 0.9300 .
C15 C16 1.371(9) .
C15 H15 0.9300 .
C16 C17 1.382(8) .
C16 H16 0.9300 .
C17 C18 1.395(7) .
C17 H17 0.9300 .
C18 O2 1.384(6) .
C19 C20 1.382(8) .
C19 C24 1.389(8) .
C19 O2 1.397(7) 2_655
C20 C21 1.393(8) .
C20 H20 0.9300 .
C21 C22 1.377(9) .
C21 H21 0.9300 .
C22 C23 1.396(8) .
C22 H22 0.9300 .
C23 C24 1.392(8) .
C23 H23 0.9300 .
O1 H1O 0.79(10) .
O2 C19 1.397(7) 2_655
C81 C82 1.487(11) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 O82A 1.223(12) .
C82 O82B 1.27(2) .
C82 O81 1.368(10) .
C83 C84 1.459(12) .
C83 O81 1.464(10) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
O82A O82B 0.818(18) .
C91 C93 1.49(7) .
C91 C97 1.53(16) .
C94 C97 1.95(19) .
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
C81 H81B O82B 0.96 2.45 3.16(2) 130.0 5_676
O1 H1O N1 0.79(10) 1.82(10) 2.575(6) 160(11) .
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_4
O1 C1 C2 C3 -179.3(5) . .
C6 C1 C2 C3 -0.6(8) . .
O1 C1 C2 C7 1.2(8) . .
C6 C1 C2 C7 179.9(5) . .
C1 C2 C3 C4 -0.1(8) . .
C7 C2 C3 C4 179.4(5) . .
C2 C3 C4 C5 0.5(8) . .
C2 C3 C4 C8 -178.4(5) . .
C3 C4 C5 C6 -0.1(8) . .
C8 C4 C5 C6 178.8(5) . .
C4 C5 C6 C1 -0.6(8) . .
C4 C5 C6 C12 -179.1(5) . .
O1 C1 C6 C5 179.6(5) . .
C2 C1 C6 C5 0.9(8) . .
O1 C1 C6 C12 -1.9(8) . .
C2 C1 C6 C12 179.4(5) . .
C3 C2 C7 N2 24.9(8) . .
C1 C2 C7 N2 -155.6(5) . .
C2 C7 N2 C24 -172.7(5) . .
C3 C4 C8 C10A 3.9(10) . .
C5 C4 C8 C10A -175.0(8) . .
C3 C4 C8 C11A 138.3(9) . .
C5 C4 C8 C11A -40.6(11) . .
C3 C4 C8 C11B 172.6(9) . .
C5 C4 C8 C11B -6.3(11) . .
C3 C4 C8 C9B -53.9(9) . .
C5 C4 C8 C9B 127.3(8) . .
C3 C4 C8 C10B 58.2(8) . .
C5 C4 C8 C10B -120.7(7) . .
C3 C4 C8 C9A -110.7(7) . .
C5 C4 C8 C9A 70.4(8) . .
C5 C6 C12 N1 179.9(5) . .
C1 C6 C12 N1 1.4(8) . .
C6 C12 N1 C13 -178.6(5) . .
C12 N1 C13 C14 -33.1(8) . .
C12 N1 C13 C18 149.6(5) . .
C18 C13 C14 C15 -3.3(8) . .
N1 C13 C14 C15 179.4(5) . .
C13 C14 C15 C16 -0.9(9) . .
C14 C15 C16 C17 2.7(9) . .
C15 C16 C17 C18 -0.4(9) . .
C14 C13 C18 O2 -174.5(5) . .
N1 C13 C18 O2 3.0(7) . .
C14 C13 C18 C17 5.6(8) . .
N1 C13 C18 C17 -176.9(5) . .
C16 C17 C18 O2 176.3(5) . .
C16 C17 C18 C13 -3.8(8) . .
C24 C19 C20 C21 -2.3(8) . .
O2 C19 C20 C21 178.8(5) 2_655 .
C19 C20 C21 C22 0.9(8) . .
C20 C21 C22 C23 0.0(9) . .
C21 C22 C23 C24 0.4(8) . .
C20 C19 C24 C23 2.7(8) . .
O2 C19 C24 C23 -178.4(5) 2_655 .
C20 C19 C24 N2 -179.7(5) . .
O2 C19 C24 N2 -0.8(8) 2_655 .
C22 C23 C24 C19 -1.7(8) . .
C22 C23 C24 N2 -179.4(5) . .
C7 N2 C24 C19 58.9(7) . .
C7 N2 C24 C23 -123.6(6) . .
C13 C18 O2 C19 -158.8(5) . 2_655
C17 C18 O2 C19 21.1(7) . 2_655
O82A C82 O81 C83 7.0(12) . .
O82B C82 O81 C83 -34.7(18) . .
C81 C82 O81 C83 177.1(7) . .
C84 C83 O81 C82 -94.0(9) . .
O81 C82 O82A O82B -128(2) . .
C81 C82 O82A O82B 64(2) . .
O81 C82 O82B O82A 76(2) . .
C81 C82 O82B O82A -134.6(18) . .
C93 C91 C97 C94 70(10) . .
