#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:44:58 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039831.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_7039831
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(C3 H6 O)'
_chemical_formula_structural     'L2H2, 2(Me2CO)'
_chemical_formula_sum            'C54 H56 N4 O6'
_chemical_formula_weight         857.02
_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                 98.942(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5582(10)
_cell_length_b                   12.1677(7)
_cell_length_c                   16.0892(7)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.33
_cell_measurement_theta_min      28.626
_cell_volume                     4749.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9158
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+0.5937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3045
_reflns_number_total             4173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01997h2.cif
_cod_data_source_block           140707b
_cod_depositor_comments
'Adding full bibliography for 7039831--7039842.cif.'
_cod_database_code               7039831
_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
O1 O 0.48445(5) 0.36162(10) 0.64092(8) 0.0568(3) Uani 1 1 d . . . . .
N2 N 0.33890(5) 0.34695(13) 0.72290(9) 0.0567(4) Uani 1 1 d . . . . .
C1 C 0.46087(6) 0.45900(14) 0.65342(9) 0.0408(4) Uani 1 1 d . . . . .
C2 C 0.41153(6) 0.46095(14) 0.68696(9) 0.0407(4) Uani 1 1 d . . . . .
C3 C 0.38667(6) 0.56130(14) 0.69785(9) 0.0423(4) Uani 1 1 d . . . . .
H3 H 0.3538 0.5614 0.7198 0.051 Uiso 1 1 calc R U . . .
C4 C 0.40836(6) 0.66137(14) 0.67774(9) 0.0404(4) Uani 1 1 d . . . . .
C5 C 0.45740(6) 0.65706(14) 0.64438(9) 0.0427(4) Uani 1 1 d . . . . .
H5 H 0.4731 0.7226 0.6301 0.051 Uiso 1 1 calc R U . . .
C6 C 0.48390(6) 0.55851(14) 0.63157(9) 0.0388(4) Uani 1 1 d . . . . .
C7 C 0.38851(7) 0.35837(15) 0.71284(10) 0.0476(4) Uani 1 1 d . . . . .
H7 H 0.4117 0.2978 0.7225 0.057 Uiso 1 1 calc R U . . .
C8 C 0.38093(6) 0.77133(15) 0.69185(10) 0.0480(4) Uani 1 1 d . . . . .
C9A C 0.36322(14) 0.8257(3) 0.60311(19) 0.0682(11) Uani 0.650(5) 1 d . . P A 1
H9A H 0.3380 0.7780 0.5686 0.102 Uiso 0.650(5) 1 calc R U P A 1
H9B H 0.3952 0.8373 0.5768 0.102 Uiso 0.650(5) 1 calc R U P A 1
H9C H 0.3456 0.8949 0.6098 0.102 Uiso 0.650(5) 1 calc R U P A 1
C10A C 0.41997(15) 0.8480(4) 0.7430(3) 0.0748(12) Uani 0.650(5) 1 d . . P A 1
H10A H 0.4528 0.8549 0.7180 0.112 Uiso 0.650(5) 1 calc R U P A 1
H10B H 0.4292 0.8197 0.7992 0.112 Uiso 0.650(5) 1 calc R U P A 1
H10C H 0.4030 0.9188 0.7449 0.112 Uiso 0.650(5) 1 calc R U P A 1
C11A C 0.32865(14) 0.7586(3) 0.7295(3) 0.0799(15) Uani 0.650(5) 1 d . . P A 1
H11A H 0.3042 0.7090 0.6956 0.120 Uiso 0.650(5) 1 calc R U P A 1
H11B H 0.3111 0.8289 0.7313 0.120 Uiso 0.650(5) 1 calc R U P A 1
H11C H 0.3374 0.7298 0.7855 0.120 Uiso 0.650(5) 1 calc R U P A 1
C9B C 0.3253(3) 0.7761(6) 0.6465(5) 0.084(3) Uani 0.350(5) 1 d . . P A 2
H9D H 0.3056 0.7112 0.6583 0.127 Uiso 0.350(5) 1 calc R U P A 2
H9E H 0.3264 0.7803 0.5872 0.127 Uiso 0.350(5) 1 calc R U P A 2
H9F H 0.3070 0.8399 0.6639 0.127 Uiso 0.350(5) 1 calc R U P A 2
C10B C 0.4148(4) 0.8708(6) 0.6766(9) 0.118(4) Uani 0.350(5) 1 d . . P A 2
H10D H 0.4512 0.8637 0.7079 0.177 Uiso 0.350(5) 1 calc R U P A 2
H10E H 0.3976 0.9358 0.6944 0.177 Uiso 0.350(5) 1 calc R U P A 2
H10F H 0.4170 0.8762 0.6177 0.177 Uiso 0.350(5) 1 calc R U P A 2
C11B C 0.3760(4) 0.7771(6) 0.7910(4) 0.096(3) Uani 0.350(5) 1 d . . P A 2
H11D H 0.4122 0.7742 0.8237 0.144 Uiso 0.350(5) 1 calc R U P A 2
H11E H 0.3546 0.7161 0.8055 0.144 Uiso 0.350(5) 1 calc R U P A 2
H11F H 0.3583 0.8446 0.8026 0.144 Uiso 0.350(5) 1 calc R U P A 2
C12 C 0.53598(6) 0.56001(15) 0.60028(9) 0.0443(4) Uani 1 1 d . . . . .
H12 H 0.5511 0.6272 0.5882 0.053 Uiso 1 1 calc R U . . .
N1 N 0.56188(5) 0.47138(12) 0.58870(8) 0.0431(3) Uani 1 1 d . . . . .
C13 C 0.61442(6) 0.47322(15) 0.56354(9) 0.0426(4) Uani 1 1 d . . . . .
C14 C 0.63551(7) 0.56258(17) 0.52509(10) 0.0555(5) Uani 1 1 d . . . . .
H14 H 0.6141 0.6254 0.5135 0.067 Uiso 1 1 calc R U . . .
C15 C 0.68793(7) 0.55906(19) 0.50393(11) 0.0644(6) Uani 1 1 d . . . . .
H15 H 0.7016 0.6192 0.4780 0.077 Uiso 1 1 calc R U . . .
C16 C 0.71973(7) 0.46701(19) 0.52122(11) 0.0612(6) Uani 1 1 d . . . . .
H16 H 0.7552 0.4654 0.5079 0.073 Uiso 1 1 calc R U . . .
C17 C 0.69960(6) 0.37698(17) 0.55805(10) 0.0544(5) Uani 1 1 d . . . . .
H17 H 0.7214 0.3147 0.5695 0.065 Uiso 1 1 calc R U . . .
C18 C 0.64688(6) 0.37898(15) 0.57804(9) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.62344(4) 0.28828(10) 0.61062(7) 0.0552(3) Uani 1 1 d . . . . .
C19 C 0.65897(6) 0.21722(15) 0.66139(11) 0.0500(4) Uani 1 1 d . . . . .
C20 C 0.67425(8) 0.11882(17) 0.62921(12) 0.0618(5) Uani 1 1 d . . . . .
H20 H 0.6618 0.1007 0.5733 0.074 Uiso 1 1 calc R U . . .
C21 C 0.70794(9) 0.04758(17) 0.67989(14) 0.0699(6) Uani 1 1 d . . . . .
H21 H 0.7187 -0.0183 0.6581 0.084 Uiso 1 1 calc R U . . .
C22 C 0.72554(9) 0.07342(18) 0.76186(14) 0.0701(6) Uani 1 1 d . . . . .
H22 H 0.7480 0.0247 0.7961 0.084 Uiso 1 1 calc R U . . .
C23 C 0.71026(8) 0.17152(18) 0.79456(12) 0.0637(5) Uani 1 1 d . . . . .
H23 H 0.7230 0.1888 0.8505 0.076 Uiso 1 1 calc R U . . .
C24 C 0.67606(6) 0.24468(15) 0.74501(11) 0.0511(4) Uani 1 1 d . . . . .
O29 O 0.48344(17) 0.1603(3) 0.47760(17) 0.2209(17) Uani 1 1 d . . . . .
C30 C 0.46823(19) 0.1313(2) 0.5395(2) 0.1183(12) Uani 1 1 d . . . . .
C31 C 0.40994(18) 0.1245(3) 0.5458(3) 0.1637(15) Uani 1 1 d . . . . .
H31A H 0.4012 0.1777 0.5858 0.245 Uiso 1 1 calc R U . . .
H31B H 0.4015 0.0522 0.5639 0.245 Uiso 1 1 calc R U . . .
H31C H 0.3885 0.1393 0.4918 0.245 Uiso 1 1 calc R U . . .
C32 C 0.50771(15) 0.1001(3) 0.6155(3) 0.1407(12) Uani 1 1 d . . . . .
H32A H 0.5075 0.0218 0.6224 0.211 Uiso 1 1 calc R U . . .
H32B H 0.4971 0.1347 0.6641 0.211 Uiso 1 1 calc R U . . .
H32C H 0.5441 0.1238 0.6090 0.211 Uiso 1 1 calc R U . . .
H1O H 0.5193(10) 0.3804(19) 0.6231(14) 0.097(7) 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
C1 O1 H1O 104.8(14) .
C7 N2 C24 116.98(15) 2_656
O1 C1 C2 119.33(15) .
O1 C1 C6 121.45(13) .
C2 C1 C6 119.20(14) .
C3 C2 C1 119.15(15) .
C3 C2 C7 121.29(13) .
C1 C2 C7 119.51(15) .
C4 C3 C2 123.38(13) .
C4 C3 H3 118.3 .
C2 C3 H3 118.3 .
C3 C4 C5 116.29(15) .
C3 C4 C8 122.60(12) .
C5 C4 C8 121.11(14) .
C4 C5 C6 122.69(15) .
C4 C5 H5 118.7 .
C6 C5 H5 118.7 .
C5 C6 C1 119.28(13) .
C5 C6 C12 119.93(15) .
C1 C6 C12 120.71(14) .
N2 C7 C2 123.80(16) .
N2 C7 H7 118.1 .
C2 C7 H7 118.1 .
C10A C8 C11A 110.9(3) .
C9B C8 C10B 112.7(5) .
C9B C8 C4 111.3(3) .
C10A C8 C4 111.64(18) .
C11A C8 C4 113.01(18) .
C10B C8 C4 114.2(3) .
C10A C8 C9A 107.6(3) .
C11A C8 C9A 106.0(2) .
C4 C8 C9A 107.39(17) .
C9B C8 C11B 106.6(5) .
C10B C8 C11B 104.6(6) .
C4 C8 C11B 106.6(3) .
C8 C9A H9A 109.5 .
C8 C9A H9B 109.5 .
H9A C9A H9B 109.5 .
C8 C9A H9C 109.5 .
H9A C9A H9C 109.5 .
H9B C9A H9C 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 H9D 109.5 .
C8 C9B H9E 109.5 .
H9D C9B H9E 109.5 .
C8 C9B H9F 109.5 .
H9D C9B H9F 109.5 .
H9E C9B H9F 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 121.78(15) .
N1 C12 H12 119.1 .
C6 C12 H12 119.1 .
C12 N1 C13 121.71(15) .
C14 C13 C18 118.32(14) .
C14 C13 N1 124.09(15) .
C18 C13 N1 117.58(15) .
C15 C14 C13 120.72(17) .
C15 C14 H14 119.6 .
C13 C14 H14 119.6 .
C16 C15 C14 119.93(18) .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C15 C16 C17 120.52(15) .
C15 C16 H16 119.7 .
C17 C16 H16 119.7 .
C16 C17 C18 119.96(17) .
C16 C17 H17 120.0 .
C18 C17 H17 120.0 .
C17 C18 O2 122.25(16) .
C17 C18 C13 120.47(16) .
O2 C18 C13 117.25(13) .
C18 O2 C19 117.10(12) .
C20 C19 C24 120.95(17) .
C20 C19 O2 119.94(16) .
C24 C19 O2 119.03(15) .
C21 C20 C19 119.89(18) .
C21 C20 H20 120.1 .
C19 C20 H20 120.1 .
C22 C21 C20 120.04(19) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
C21 C22 C23 120.39(19) .
C21 C22 H22 119.8 .
C23 C22 H22 119.8 .
C22 C23 C24 120.80(19) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C19 C24 C23 117.90(17) .
C19 C24 N2 120.56(16) 2_656
C23 C24 N2 121.46(17) 2_656
O29 C30 C31 121.6(4) .
O29 C30 C32 121.5(4) .
C31 C30 C32 116.9(3) .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C30 C32 H32A 109.5 .
C30 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C30 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3476(19) .
O1 H1O 0.97(2) .
N2 C7 1.2616(19) .
N2 C24 1.417(2) 2_656
C1 C2 1.401(2) .
C1 C6 1.404(2) .
C2 C3 1.388(2) .
C2 C7 1.457(2) .
C3 C4 1.387(2) .
C3 H3 0.9300 .
C4 C5 1.394(2) .
C4 C8 1.531(2) .
C5 C6 1.395(2) .
C5 H5 0.9300 .
C6 C12 1.446(2) .
C7 H7 0.9300 .
C8 C9B 1.446(6) .
C8 C10A 1.491(4) .
C8 C11A 1.510(3) .
C8 C10B 1.510(8) .
C8 C9A 1.572(3) .
C8 C11B 1.620(6) .
C9A H9A 0.9600 .
C9A H9B 0.9600 .
C9A H9C 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 H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 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 1.280(2) .
C12 H12 0.9300 .
N1 C13 1.4112(18) .
C13 C14 1.390(2) .
C13 C18 1.395(2) .
C14 C15 1.383(2) .
C14 H14 0.9300 .
C15 C16 1.369(3) .
C15 H15 0.9300 .
C16 C17 1.374(3) .
C16 H16 0.9300 .
C17 C18 1.382(2) .
C17 H17 0.9300 .
C18 O2 1.385(2) .
O2 C19 1.398(2) .
C19 C20 1.379(2) .
C19 C24 1.387(2) .
C20 C21 1.375(3) .
C20 H20 0.9300 .
C21 C22 1.359(3) .
C21 H21 0.9300 .
C22 C23 1.380(3) .
C22 H22 0.9300 .
C23 C24 1.387(3) .
C23 H23 0.9300 .
C24 N2 1.417(2) 2_656
O29 C30 1.171(3) .
C30 C31 1.453(5) .
C30 C32 1.487(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
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
O1 H1O N1 0.97(2) 1.68(2) 2.5693(17) 151(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_4
O1 C1 C2 C3 -178.46(14) . .
C6 C1 C2 C3 -0.1(2) . .
O1 C1 C2 C7 4.0(2) . .
C6 C1 C2 C7 -177.62(14) . .
C1 C2 C3 C4 -0.5(2) . .
C7 C2 C3 C4 176.99(15) . .
C2 C3 C4 C5 0.6(2) . .
C2 C3 C4 C8 -178.75(14) . .
C3 C4 C5 C6 -0.1(2) . .
C8 C4 C5 C6 179.24(14) . .
C4 C5 C6 C1 -0.4(2) . .
C4 C5 C6 C12 -177.20(14) . .
O1 C1 C6 C5 178.87(14) . .
C2 C1 C6 C5 0.5(2) . .
O1 C1 C6 C12 -4.4(2) . .
C2 C1 C6 C12 177.27(13) . .
C24 N2 C7 C2 -174.89(15) 2_656 .
C3 C2 C7 N2 21.5(2) . .
C1 C2 C7 N2 -161.03(16) . .
C3 C4 C8 C9B -58.6(4) . .
C5 C4 C8 C9B 122.1(4) . .
C3 C4 C8 C10A 125.9(3) . .
C5 C4 C8 C10A -53.4(3) . .
C3 C4 C8 C11A 0.1(3) . .
C5 C4 C8 C11A -179.2(2) . .
C3 C4 C8 C10B 172.4(6) . .
C5 C4 C8 C10B -6.9(6) . .
C3 C4 C8 C9A -116.4(2) . .
C5 C4 C8 C9A 64.3(2) . .
C3 C4 C8 C11B 57.3(4) . .
C5 C4 C8 C11B -122.0(4) . .
C5 C6 C12 N1 179.12(14) . .
C1 C6 C12 N1 2.4(2) . .
C6 C12 N1 C13 -175.70(13) . .
C12 N1 C13 C14 -20.3(2) . .
C12 N1 C13 C18 159.96(15) . .
C18 C13 C14 C15 -1.8(2) . .
N1 C13 C14 C15 178.52(15) . .
C13 C14 C15 C16 -0.3(3) . .
C14 C15 C16 C17 1.3(3) . .
C15 C16 C17 C18 -0.1(3) . .
C16 C17 C18 O2 176.10(15) . .
C16 C17 C18 C13 -2.0(2) . .
C14 C13 C18 C17 2.9(2) . .
N1 C13 C18 C17 -177.34(14) . .
C14 C13 C18 O2 -175.30(14) . .
N1 C13 C18 O2 4.4(2) . .
C17 C18 O2 C19 31.7(2) . .
C13 C18 O2 C19 -150.06(14) . .
C18 O2 C19 C20 -102.65(18) . .
C18 O2 C19 C24 80.63(17) . .
C24 C19 C20 C21 -1.5(3) . .
O2 C19 C20 C21 -178.15(16) . .
C19 C20 C21 C22 0.9(3) . .
C20 C21 C22 C23 -0.7(3) . .
C21 C22 C23 C24 1.0(3) . .
C20 C19 C24 C23 1.8(2) . .
O2 C19 C24 C23 178.49(14) . .
C20 C19 C24 N2 178.69(15) . 2_656
O2 C19 C24 N2 -4.6(2) . 2_656
C22 C23 C24 C19 -1.6(3) . .
C22 C23 C24 N2 -178.42(16) . 2_656
