#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056225.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_7056225
loop_
_publ_author_name
'Zhang, Cheng Xing'
'Cheng, Guangbin'
'xiong, hualin'
'yang, hongwei'
_publ_section_title
;
 14,16,34,36,54,56,74,76-octanitro-2,4,6,8-tetraoxa-1,3,5,7(1,3)
 -tetrabenzenacyclooctaphane and its derivatives: Thermally Stable
 Explosive with Outstanding Properties
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5764
_journal_page_last               5769
_journal_paper_doi               10.1039/C7NJ01057E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C26 H12 N8 O20, 2(C4 H8 O2) [+ solvent]'
_chemical_formula_sum            'C34 H28 N8 O24'
_chemical_formula_weight         932.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ngd4n
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.125(2)
_cell_angle_beta                 98.574(2)
_cell_angle_gamma                95.584(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2554(6)
_cell_length_b                   19.5586(9)
_cell_length_c                   20.6007(10)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.92
_cell_volume                     4393.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38630
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         15887
_refine_ls_number_restraints     1327
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+1.6074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8131
_reflns_number_total             15887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01057e2.cif
_cod_data_source_block           2_sq
_cod_database_code               7056225
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.982
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
C1A C 0.7914(3) 0.08055(15) 0.03184(14) 0.0274(7) Uani 1 1 d . . . . .
C2A C 0.7199(3) 0.12600(15) 0.06054(15) 0.0298(8) Uani 1 1 d . . . . .
H2A H 0.7481 0.1548 0.1028 0.036 Uiso 1 1 calc R U . . .
C3A C 0.6065(3) 0.12826(15) 0.02597(15) 0.0306(8) Uani 1 1 d . . . . .
C4A C 0.5626(3) 0.08512(15) -0.03473(15) 0.0298(7) Uani 1 1 d . . . . .
C5A C 0.6314(3) 0.03741(15) -0.06412(14) 0.0292(7) Uani 1 1 d . . . . .
C6A C 0.7464(3) 0.03725(15) -0.02901(14) 0.0279(7) Uani 1 1 d . . . . .
C7A C 0.5657(3) 0.24040(15) 0.07036(15) 0.0298(7) Uani 1 1 d . . . . .
C8A C 0.6473(3) 0.27324(16) 0.03806(15) 0.0333(8) Uani 1 1 d . . . . .
H8A H 0.6811 0.2471 0.0040 0.040 Uiso 1 1 calc R U . . .
C9A C 0.6792(3) 0.34404(16) 0.05577(15) 0.0318(8) Uani 1 1 d . . . . .
C10A C 0.6281(3) 0.38224(16) 0.10383(16) 0.0341(8) Uani 1 1 d . . . . .
C11A C 0.5436(3) 0.35077(16) 0.13472(15) 0.0360(8) Uani 1 1 d . . . . .
H11A H 0.5059 0.3776 0.1665 0.043 Uiso 1 1 calc R U . . .
C12A C 0.5141(3) 0.27889(16) 0.11855(15) 0.0306(7) Uani 1 1 d D . . . .
C13A C 0.5864(3) -0.01026(17) -0.13023(15) 0.0423(9) Uani 1 1 d . . . . .
H13A H 0.6536 -0.0156 -0.1552 0.064 Uiso 1 1 calc R U . . .
H13B H 0.5226 0.0099 -0.1560 0.064 Uiso 1 1 calc R U . . .
H13C H 0.5539 -0.0560 -0.1225 0.064 Uiso 1 1 calc R U . . .
C1B C 0.8733(3) 0.36528(15) 0.02607(15) 0.0298(7) Uani 1 1 d . . . . .
C2B C 0.9310(3) 0.33729(16) 0.07716(15) 0.0314(8) Uani 1 1 d . . . . .
H2B H 0.8894 0.3245 0.1111 0.038 Uiso 1 1 calc R U . . .
C3B C 1.0496(3) 0.32828(15) 0.07788(14) 0.0313(8) Uani 1 1 d . . . . .
C4B C 1.1119(3) 0.34897(16) 0.02939(15) 0.0329(8) Uani 1 1 d D . . . .
C5B C 1.0564(3) 0.37806(17) -0.02258(15) 0.0379(9) Uani 1 1 d . . . . .
C6B C 0.9357(3) 0.38488(16) -0.02243(14) 0.0325(8) Uani 1 1 d D . . . .
C7B C 1.0746(3) 0.24029(15) 0.14315(14) 0.0276(7) Uani 1 1 d . . . . .
C8B C 1.0040(3) 0.18910(16) 0.09493(14) 0.0304(8) Uani 1 1 d . . . . .
H8B H 0.9804 0.1979 0.0511 0.036 Uiso 1 1 calc R U . . .
C9B C 0.9682(3) 0.12541(15) 0.11084(14) 0.0271(7) Uani 1 1 d . . . . .
C10B C 1.0061(3) 0.11136(14) 0.17398(14) 0.0258(7) Uani 1 1 d . . . . .
C11B C 1.0806(3) 0.16090(15) 0.22136(14) 0.0280(7) Uani 1 1 d . . . . .
H11B H 1.1099 0.1506 0.2640 0.034 Uiso 1 1 calc R U . . .
C12B C 1.1122(3) 0.22564(15) 0.20628(13) 0.0271(7) Uani 1 1 d . . . . .
C13B C 1.1234(4) 0.3996(2) -0.07568(19) 0.0653(12) Uani 1 1 d . . . . .
H13D H 1.0651 0.4038 -0.1148 0.098 Uiso 1 1 calc R U . . .
H13E H 1.1758 0.3644 -0.0885 0.098 Uiso 1 1 calc R U . . .
H13F H 1.1730 0.4447 -0.0583 0.098 Uiso 1 1 calc R U . . .
C1C C 0.4943(3) 0.42183(15) 0.62701(14) 0.0285(7) Uani 1 1 d . . . . .
C2C C 0.5615(3) 0.37302(15) 0.59935(15) 0.0317(8) Uani 1 1 d . . . . .
H2C H 0.5317 0.3441 0.5573 0.038 Uiso 1 1 calc R U . . .
C3C C 0.6722(3) 0.36752(17) 0.63422(17) 0.0370(8) Uani 1 1 d . . . . .
C4C C 0.7182(3) 0.41038(17) 0.69480(16) 0.0381(8) Uani 1 1 d . . . . .
C5C C 0.6551(3) 0.46170(16) 0.72258(15) 0.0373(9) Uani 1 1 d . . . . .
C6C C 0.5423(3) 0.46514(15) 0.68673(15) 0.0317(8) Uani 1 1 d . . . . .
C7C C 0.7130(3) 0.25577(17) 0.58451(16) 0.0363(8) Uani 1 1 d . . . . .
C8C C 0.6285(3) 0.21965(17) 0.61273(16) 0.0380(8) Uani 1 1 d . . . . .
H8C H 0.5891 0.2439 0.6454 0.046 Uiso 1 1 calc R U . . .
C9C C 0.6011(3) 0.14836(17) 0.59347(18) 0.0424(9) Uani 1 1 d . . . . .
C10C C 0.6613(4) 0.11314(18) 0.54727(19) 0.0498(10) Uani 1 1 d D . . . .
C11C C 0.7430(3) 0.14869(19) 0.51759(18) 0.0476(9) Uani 1 1 d . . . . .
H11C H 0.7823 0.1243 0.4849 0.057 Uiso 1 1 calc R U . . .
C12C C 0.7673(3) 0.21971(18) 0.53558(16) 0.0390(8) Uani 1 1 d D . . . .
C13C C 0.7011(4) 0.51038(18) 0.78888(16) 0.0545(11) Uani 1 1 d . . . . .
H13G H 0.7368 0.5553 0.7806 0.082 Uiso 1 1 calc R U . . .
H13H H 0.7626 0.4895 0.8155 0.082 Uiso 1 1 calc R U . . .
H13I H 0.6335 0.5177 0.8131 0.082 Uiso 1 1 calc R U . . .
C1D C 0.4070(3) 0.13442(15) 0.62194(16) 0.0355(8) Uani 1 1 d . . . . .
C2D C 0.3504(3) 0.16395(15) 0.57081(16) 0.0352(8) Uani 1 1 d . . . . .
H2D H 0.3900 0.1721 0.5346 0.042 Uiso 1 1 calc R U . . .
C3D C 0.2359(3) 0.18120(15) 0.57359(14) 0.0312(8) Uani 1 1 d . . . . .
C4D C 0.1762(3) 0.16814(15) 0.62541(15) 0.0315(8) Uani 1 1 d . . . . .
C5D C 0.2299(3) 0.13739(16) 0.67750(15) 0.0344(8) Uani 1 1 d . . . . .
C6D C 0.3456(3) 0.12148(15) 0.67307(15) 0.0348(8) Uani 1 1 d . . . . .
C7D C 0.2119(3) 0.27098(14) 0.50978(14) 0.0273(7) Uani 1 1 d . . . . .
C8D C 0.2832(3) 0.32036(15) 0.55902(14) 0.0287(7) Uani 1 1 d . . . . .
H8D H 0.3078 0.3095 0.6020 0.034 Uiso 1 1 calc R U . . .
C9D C 0.3185(3) 0.38551(15) 0.54570(14) 0.0275(7) Uani 1 1 d . . . . .
C10D C 0.2810(3) 0.40216(15) 0.48338(14) 0.0290(7) Uani 1 1 d D . . . .
C11D C 0.2057(3) 0.35388(15) 0.43498(14) 0.0293(7) Uani 1 1 d . . . . .
H11D H 0.1772 0.3655 0.3928 0.035 Uiso 1 1 calc R U . . .
C12D C 0.1724(3) 0.28894(15) 0.44824(14) 0.0272(7) Uani 1 1 d . . . . .
C13D C 0.1689(3) 0.1260(2) 0.73618(17) 0.0552(11) Uani 1 1 d . . . . .
H13J H 0.1147 0.0820 0.7246 0.083 Uiso 1 1 calc R U . . .
H13K H 0.1220 0.1646 0.7474 0.083 Uiso 1 1 calc R U . . .
H13L H 0.2305 0.1241 0.7746 0.083 Uiso 1 1 calc R U . . .
N1A N 0.4420(3) 0.09236(15) -0.06917(14) 0.0405(7) Uani 1 1 d . . . . .
N2A N 0.8260(3) -0.00991(14) -0.05771(13) 0.0349(7) Uani 1 1 d . . . . .
N3A N 0.6662(4) 0.45732(16) 0.12416(15) 0.0509(8) Uani 1 1 d . . . . .
N3B N 0.9659(3) 0.04552(13) 0.19402(13) 0.0373(7) Uani 1 1 d . . . . .
N4B N 1.1841(3) 0.27858(14) 0.25994(12) 0.0324(7) Uani 1 1 d . . . . .
N1C N 0.8364(3) 0.3990(2) 0.72956(17) 0.0648(10) Uani 1 1 d . . . . .
N2C N 0.4687(3) 0.51804(15) 0.71209(13) 0.0422(8) Uani 1 1 d . . . . .
N1D N 0.0541(3) 0.18869(17) 0.62566(13) 0.0438(8) Uani 1 1 d . . . . .
N2D N 0.4101(3) 0.09003(17) 0.72622(15) 0.0485(8) Uani 1 1 d . . . . .
N4D N 0.0965(3) 0.23889(14) 0.39354(12) 0.0323(7) Uani 1 1 d . . . . .
O1A O 0.5275(2) 0.17003(11) 0.05373(11) 0.0396(6) Uani 1 1 d . . . . .
O2A O 0.7548(2) 0.37874(11) 0.02066(10) 0.0387(6) Uani 1 1 d . . . . .
O3A O 0.4271(3) 0.14880(14) -0.08443(14) 0.0667(8) Uani 1 1 d . . . . .
O4A O 0.3653(2) 0.04197(14) -0.08003(14) 0.0654(8) Uani 1 1 d . . . . .
O5A O 0.8142(3) -0.06965(13) -0.04962(15) 0.0706(9) Uani 1 1 d . . . . .
O6A O 0.8971(3) 0.01351(14) -0.08948(14) 0.0645(8) Uani 1 1 d . . . . .
O7A O 0.5867(3) 0.49521(14) 0.12712(17) 0.0849(10) Uani 1 1 d . . . . .
O8A O 0.7744(3) 0.47608(14) 0.13932(14) 0.0701(9) Uani 1 1 d . . . . .
O1B O 1.1161(2) 0.30367(11) 0.12957(10) 0.0368(6) Uani 1 1 d . . . . .
O2B O 0.90523(19) 0.07228(10) 0.06100(10) 0.0335(5) Uani 1 1 d . . . . .
O7B O 1.0360(3) 0.02317(12) 0.23387(12) 0.0572(8) Uani 1 1 d . . . . .
O8B O 0.8629(2) 0.01824(13) 0.17090(12) 0.0561(7) Uani 1 1 d . . . . .
O9B O 1.2560(2) 0.25788(11) 0.30086(10) 0.0382(6) Uani 1 1 d . . . . .
O10B O 1.1656(2) 0.33907(12) 0.26201(10) 0.0443(6) Uani 1 1 d . . . . .
O1C O 0.7494(2) 0.32528(12) 0.60512(12) 0.0471(6) Uani 1 1 d . . . . .
O2C O 0.5183(2) 0.11173(12) 0.62238(13) 0.0526(7) Uani 1 1 d . . . . .
O3C O 0.8497(3) 0.33958(18) 0.73838(16) 0.0841(10) Uani 1 1 d . . . . .
O4C O 0.9138(3) 0.44905(19) 0.74791(18) 0.1009(12) Uani 1 1 d . . . . .
O5C O 0.5064(3) 0.57905(13) 0.71466(13) 0.0663(8) Uani 1 1 d . . . . .
O6C O 0.3744(3) 0.49879(15) 0.72908(16) 0.0806(10) Uani 1 1 d . . . . .
O1D O 0.1732(2) 0.20586(10) 0.52092(9) 0.0351(6) Uani 1 1 d . . . . .
O2D O 0.3856(2) 0.43570(10) 0.59581(10) 0.0363(6) Uani 1 1 d . . . . .
O3D O 0.0404(2) 0.24936(14) 0.62091(13) 0.0574(7) Uani 1 1 d . . . . .
O4D O -0.0264(2) 0.14500(16) 0.62971(16) 0.0813(10) Uani 1 1 d . . . . .
O5D O 0.4911(3) 0.12621(16) 0.76530(15) 0.0857(11) Uani 1 1 d . . . . .
O6D O 0.3776(3) 0.03021(15) 0.72833(16) 0.0892(11) Uani 1 1 d . . . . .
O9D O 0.1119(2) 0.17736(11) 0.38846(10) 0.0431(6) Uani 1 1 d . . . . .
O10D O 0.0254(2) 0.26240(12) 0.35454(10) 0.0391(6) Uani 1 1 d . . . . .
C14A C 0.5564(4) 0.31845(19) 0.39521(19) 0.0649(13) Uani 1 1 d . . . . .
H14A H 0.6265 0.3089 0.3737 0.097 Uiso 1 1 calc R U . . .
H14B H 0.5824 0.3536 0.4357 0.097 Uiso 1 1 calc R U . . .
H14C H 0.4963 0.3359 0.3645 0.097 Uiso 1 1 calc R U . . .
C15A C 0.5016(3) 0.25307(17) 0.41309(17) 0.0389(8) Uani 1 1 d . . . . .
O11A O 0.4833(2) 0.20048(11) 0.36211(11) 0.0446(6) Uani 1 1 d . . . . .
C16A C 0.4200(4) 0.13591(18) 0.37138(18) 0.0570(11) Uani 1 1 d . . . . .
H16A H 0.3445 0.1446 0.3888 0.068 Uiso 1 1 calc R U . . .
H16B H 0.4714 0.1140 0.4035 0.068 Uiso 1 1 calc R U . . .
C17A C 0.3912(4) 0.0889(2) 0.3042(2) 0.0726(14) Uani 1 1 d . . . . .
H17A H 0.3480 0.0443 0.3085 0.109 Uiso 1 1 calc R U . . .
H17B H 0.3403 0.1111 0.2729 0.109 Uiso 1 1 calc R U . . .
H17C H 0.4666 0.0806 0.2876 0.109 Uiso 1 1 calc R U . . .
O12A O 0.4737(2) 0.24807(12) 0.46639(11) 0.0503(7) Uani 1 1 d . . . . .
C14D C 0.1869(13) 0.3732(10) 0.7434(7) 0.050(3) Uani 0.526(11) 1 d D U P A 1
H14D H 0.1130 0.3488 0.7531 0.075 Uiso 0.526(11) 1 calc R U P A 1
H14E H 0.1742 0.3794 0.6967 0.075 Uiso 0.526(11) 1 calc R U P A 1
H14F H 0.2061 0.4189 0.7725 0.075 Uiso 0.526(11) 1 calc R U P A 1
C15D C 0.2888(14) 0.3314(9) 0.7554(6) 0.046(3) Uani 0.526(11) 1 d D U P A 1
O11D O 0.3033(9) 0.3190(6) 0.8173(5) 0.064(3) Uani 0.526(11) 1 d D U P A 1
C16D C 0.4035(11) 0.2846(5) 0.8408(5) 0.078(3) Uani 0.526(11) 1 d D U P A 1
H16C H 0.4204 0.2500 0.8037 0.094 Uiso 0.526(11) 1 calc R U P A 1
H16D H 0.3827 0.2593 0.8763 0.094 Uiso 0.526(11) 1 calc R U P A 1
C17D C 0.5128(11) 0.3353(8) 0.8672(9) 0.126(6) Uani 0.526(11) 1 d D U P A 1
H17D H 0.5801 0.3106 0.8830 0.188 Uiso 0.526(11) 1 calc R U P A 1
H17E H 0.5342 0.3599 0.8319 0.188 Uiso 0.526(11) 1 calc R U P A 1
H17F H 0.4965 0.3691 0.9044 0.188 Uiso 0.526(11) 1 calc R U P A 1
O12D O 0.3520(16) 0.3081(9) 0.7157(7) 0.051(3) Uani 0.526(11) 1 d D U P A 1
C14W C 0.1887(17) 0.3567(12) 0.7349(10) 0.075(6) Uani 0.474(11) 1 d D U P A 2
H14G H 0.1567 0.3672 0.7766 0.113 Uiso 0.474(11) 1 calc R U P A 2
H14H H 0.1954 0.3988 0.7147 0.113 Uiso 0.474(11) 1 calc R U P A 2
H14I H 0.1338 0.3196 0.7041 0.113 Uiso 0.474(11) 1 calc R U P A 2
C15W C 0.3092(16) 0.3336(10) 0.7490(8) 0.055(4) Uani 0.474(11) 1 d D U P A 2
O11W O 0.3461(12) 0.3363(7) 0.8145(6) 0.073(3) Uani 0.474(11) 1 d D U P A 2
C16W C 0.4707(14) 0.3173(8) 0.8308(5) 0.087(4) Uani 0.474(11) 1 d D U P A 2
H16E H 0.5302 0.3484 0.8147 0.105 Uiso 0.474(11) 1 calc R U P A 2
H16F H 0.4749 0.2684 0.8106 0.105 Uiso 0.474(11) 1 calc R U P A 2
C17W C 0.4939(14) 0.3269(8) 0.9064(6) 0.106(5) Uani 0.474(11) 1 d D U P A 2
H17G H 0.5750 0.3153 0.9216 0.159 Uiso 0.474(11) 1 calc R U P A 2
H17H H 0.4883 0.3755 0.9252 0.159 Uiso 0.474(11) 1 calc R U P A 2
H17I H 0.4334 0.2960 0.9211 0.159 Uiso 0.474(11) 1 calc R U P A 2
O12W O 0.377(2) 0.3160(13) 0.7094(9) 0.075(5) Uani 0.474(11) 1 d D U P A 2
C14B C 1.0972(7) 0.1528(7) 0.9181(4) 0.071(2) Uani 0.804(8) 1 d D U P B 3
H14J H 1.1035 0.1071 0.8924 0.107 Uiso 0.804(8) 1 calc R U P B 3
H14K H 1.1158 0.1514 0.9659 0.107 Uiso 0.804(8) 1 calc R U P B 3
H14L H 1.1547 0.1882 0.9069 0.107 Uiso 0.804(8) 1 calc R U P B 3
C15B C 0.9728(6) 0.1706(3) 0.9019(2) 0.0517(15) Uani 0.804(8) 1 d D U P B 3
O11B O 0.9348(4) 0.1593(3) 0.83786(16) 0.0738(14) Uani 0.804(8) 1 d D U P B 3
C16B C 0.8070(7) 0.1731(5) 0.8153(4) 0.107(3) Uani 0.804(8) 1 d D U P B 3
H16G H 0.7502 0.1517 0.8410 0.128 Uiso 0.804(8) 1 calc R U P B 3
H16H H 0.8015 0.2238 0.8207 0.128 Uiso 0.804(8) 1 calc R U P B 3
C17B C 0.7803(7) 0.1404(5) 0.7447(3) 0.150(4) Uani 0.804(8) 1 d D U P B 3
H17J H 0.6979 0.1469 0.7259 0.225 Uiso 0.804(8) 1 calc R U P B 3
H17K H 0.8381 0.1619 0.7205 0.225 Uiso 0.804(8) 1 calc R U P B 3
H17L H 0.7872 0.0904 0.7407 0.225 Uiso 0.804(8) 1 calc R U P B 3
O12B O 0.9049(6) 0.1914(3) 0.9415(3) 0.0687(17) Uani 0.804(8) 1 d D U P B 3
C14Y C 1.119(3) 0.154(3) 0.9255(17) 0.067(9) Uiso 0.196(8) 1 d D U P B 4
H14M H 1.1597 0.1413 0.8873 0.100 Uiso 0.196(8) 1 calc R U P B 4
H14N H 1.1735 0.1880 0.9598 0.100 Uiso 0.196(8) 1 calc R U P B 4
H14O H 1.0974 0.1121 0.9440 0.100 Uiso 0.196(8) 1 calc R U P B 4
C15Y C 1.006(2) 0.1852(13) 0.9035(10) 0.070(6) Uiso 0.196(8) 1 d D U P B 4
O11Y O 0.9933(17) 0.1884(10) 0.8397(8) 0.073(5) Uiso 0.196(8) 1 d D U P B 4
C16Y C 0.881(2) 0.2083(12) 0.8070(13) 0.102(6) Uiso 0.196(8) 1 d D U P B 4
H16I H 0.8900 0.2197 0.7627 0.122 Uiso 0.196(8) 1 calc R U P B 4
H16J H 0.8563 0.2490 0.8344 0.122 Uiso 0.196(8) 1 calc R U P B 4
C17Y C 0.788(2) 0.1424(16) 0.800(2) 0.095(8) Uiso 0.196(8) 1 d D U P B 4
H17M H 0.7088 0.1510 0.7784 0.143 Uiso 0.196(8) 1 calc R U P B 4
H17N H 0.8151 0.1027 0.7733 0.143 Uiso 0.196(8) 1 calc R U P B 4
H17O H 0.7817 0.1318 0.8446 0.143 Uiso 0.196(8) 1 calc R U P B 4
O12Y O 0.936(2) 0.2061(12) 0.9396(10) 0.039(5) Uiso 0.196(8) 1 d D U P B 4
C14C C 0.8257(16) 0.3591(5) 0.2793(6) 0.061(3) Uani 0.591(3) 1 d D U P C 5
H14P H 0.8110 0.3625 0.3253 0.092 Uiso 0.591(3) 1 calc R U P C 5
H14Q H 0.9112 0.3747 0.2794 0.092 Uiso 0.591(3) 1 calc R U P C 5
H14R H 0.7748 0.3885 0.2561 0.092 Uiso 0.591(3) 1 calc R U P C 5
C15C C 0.7953(10) 0.2843(5) 0.2441(5) 0.039(2) Uani 0.591(3) 1 d D U P C 5
O11C O 0.7576(5) 0.2457(3) 0.2866(2) 0.0489(14) Uani 0.591(3) 1 d D U P C 5
C16C C 0.7301(16) 0.1704(4) 0.2618(5) 0.053(2) Uani 0.591(3) 1 d D U P C 5
H16K H 0.7812 0.1552 0.2284 0.064 Uiso 0.591(3) 1 calc R U P C 5
H16L H 0.6439 0.1581 0.2410 0.064 Uiso 0.591(3) 1 calc R U P C 5
C17C C 0.7577(8) 0.1369(3) 0.3225(4) 0.066(2) Uani 0.591(3) 1 d D U P C 5
H17P H 0.7412 0.0861 0.3094 0.099 Uiso 0.591(3) 1 calc R U P C 5
H17Q H 0.8431 0.1500 0.3424 0.099 Uiso 0.591(3) 1 calc R U P C 5
H17R H 0.7066 0.1529 0.3550 0.099 Uiso 0.591(3) 1 calc R U P C 5
O12C O 0.8027(16) 0.2620(8) 0.1879(5) 0.051(3) Uani 0.591(3) 1 d D U P C 5
C14X C 0.843(5) 0.3639(13) 0.2675(16) 0.053(6) Uiso 0.293(3) 1 d D U P D 6
H14S H 0.8114 0.3765 0.3091 0.079 Uiso 0.293(3) 1 calc R U P D 6
H14T H 0.9315 0.3687 0.2770 0.079 Uiso 0.293(3) 1 calc R U P D 6
H14U H 0.8170 0.3948 0.2365 0.079 Uiso 0.293(3) 1 calc R U P D 6
C15X C 0.795(2) 0.2897(10) 0.2368(11) 0.050(4) Uiso 0.293(3) 1 d D U P D 6
O11X O 0.7219(12) 0.2610(6) 0.2733(7) 0.058(4) Uiso 0.293(3) 1 d D U P D 6
C16X C 0.6744(15) 0.1888(7) 0.2516(8) 0.063(4) Uiso 0.293(3) 1 d D U P D 6
H16M H 0.6718 0.1753 0.2030 0.076 Uiso 0.293(3) 1 calc R U P D 6
H16N H 0.5913 0.1804 0.2614 0.076 Uiso 0.293(3) 1 calc R U P D 6
C17X C 0.758(2) 0.1462(9) 0.2895(10) 0.072(6) Uiso 0.293(3) 1 d D U P D 6
H17S H 0.7282 0.0965 0.2759 0.108 Uiso 0.293(3) 1 calc R U P D 6
H17T H 0.8400 0.1549 0.2794 0.108 Uiso 0.293(3) 1 calc R U P D 6
H17U H 0.7598 0.1600 0.3375 0.108 Uiso 0.293(3) 1 calc R U P D 6
O12X O 0.817(3) 0.2587(15) 0.1853(12) 0.046(6) Uiso 0.293(3) 1 d D U P D 6
C14 C 0.729(8) 0.1797(15) 0.270(3) 0.053(8) Uiso 0.116(3) 1 d D U P E 7
H14V H 0.7110 0.1948 0.3151 0.079 Uiso 0.116(3) 1 calc R U P E 7
H14W H 0.6538 0.1586 0.2403 0.079 Uiso 0.116(3) 1 calc R U P E 7
H14X H 0.7866 0.1454 0.2719 0.079 Uiso 0.116(3) 1 calc R U P E 7
C15 C 0.782(3) 0.2413(11) 0.2451(13) 0.049(5) Uiso 0.116(3) 1 d D U P E 7
O11 O 0.789(2) 0.2995(9) 0.2890(10) 0.044(4) Uiso 0.116(3) 1 d D U P E 7
C16 C 0.840(13) 0.363(2) 0.267(2) 0.050(7) Uiso 0.116(3) 1 d D U P E 7
H16O H 0.7794 0.3785 0.2336 0.060 Uiso 0.116(3) 1 calc R U P E 7
H16P H 0.9135 0.3557 0.2473 0.060 Uiso 0.116(3) 1 calc R U P E 7
C17 C 0.869(4) 0.4169(12) 0.3314(17) 0.075(9) Uiso 0.116(3) 1 d D U P E 7
H17V H 0.9032 0.4617 0.3221 0.112 Uiso 0.116(3) 1 calc R U P E 7
H17W H 0.7946 0.4231 0.3500 0.112 Uiso 0.116(3) 1 calc R U P E 7
H17X H 0.9276 0.4004 0.3636 0.112 Uiso 0.116(3) 1 calc R U P E 7
O12 O 0.814(4) 0.2415(17) 0.1914(13) 0.053(8) Uiso 0.116(3) 1 d D U P E 7
N3D N 0.3020(9) 0.4735(4) 0.4690(4) 0.032(3) Uiso 0.425(3) 1 d D U P F 8
O7D O 0.3214(7) 0.4730(4) 0.4095(3) 0.048(2) Uiso 0.425(3) 1 d D U P F 8
O8D O 0.3154(6) 0.5239(3) 0.5135(3) 0.0442(16) Uiso 0.425(3) 1 d D U P F 8
N3W N 0.3317(10) 0.4660(5) 0.4637(5) 0.031(4) Uiso 0.336(3) 1 d D U P F 9
O7W O 0.2632(8) 0.4891(4) 0.4205(4) 0.032(3) Uiso 0.336(3) 1 d D U P F 9
O8W O 0.4255(7) 0.4982(4) 0.4952(4) 0.040(2) Uiso 0.336(3) 1 d D U P F 9
N3 N 0.3180(17) 0.4699(7) 0.4651(7) 0.045(8) Uiso 0.239(3) 1 d D U P F 10
O7 O 0.2795(15) 0.4761(6) 0.4062(5) 0.024(3) Uiso 0.239(3) 1 d D U P F 10
O8 O 0.3801(13) 0.5165(5) 0.5078(5) 0.038(3) Uiso 0.239(3) 1 d D U P F 10
N4A N 0.4263(4) 0.2486(2) 0.1554(2) 0.0384(14) Uani 0.831(11) 1 d D U P G 11
O9A O 0.3599(4) 0.28756(17) 0.1794(2) 0.0466(12) Uani 0.831(11) 1 d D U P G 11
O10A O 0.4283(5) 0.18832(16) 0.1621(3) 0.072(2) Uani 0.831(11) 1 d D U P G 11
N4Z N 0.4211(18) 0.2456(10) 0.1502(9) 0.051(7) Uiso 0.169(11) 1 d D U P G 12
O9Z O 0.401(2) 0.2758(12) 0.2029(9) 0.069(6) Uiso 0.169(11) 1 d D U P G 12
O10Z O 0.3653(16) 0.1892(7) 0.1244(10) 0.049(5) Uiso 0.169(11) 1 d D U P G 12
N1B N 1.2406(4) 0.3386(3) 0.0340(2) 0.0464(13) Uani 0.87(2) 1 d D U P H 13
O3B O 1.2656(3) 0.2786(3) 0.0295(4) 0.0588(18) Uani 0.87(2) 1 d D U P H 13
O4B O 1.3148(3) 0.3903(3) 0.0418(5) 0.0747(17) Uani 0.87(2) 1 d D U P H 13
N1Y N 1.2417(14) 0.3425(12) 0.0328(12) 0.055(8) Uiso 0.13(2) 1 d D U P H 14
O3Y O 1.269(2) 0.2903(15) 0.001(2) 0.071(7) Uiso 0.13(2) 1 d D U P H 14
O4Y O 1.3119(15) 0.3900(16) 0.0682(16) 0.048(7) Uiso 0.13(2) 1 d D U P H 14
N2B N 0.8695(5) 0.4152(2) -0.0758(2) 0.0405(15) Uani 0.83(2) 1 d D U P I 15
O5B O 0.7956(8) 0.3764(2) -0.1181(3) 0.066(2) Uani 0.83(2) 1 d D U P I 15
O6B O 0.8930(9) 0.47773(18) -0.0741(3) 0.068(2) Uani 0.83(2) 1 d D U P I 15
N2Y N 0.869(2) 0.4142(9) -0.0760(8) 0.054(7) Uiso 0.17(2) 1 d D U P I 16
O5Y O 0.847(3) 0.3789(11) -0.1319(7) 0.052(6) Uiso 0.17(2) 1 d D U P I 16
O6Y O 0.838(3) 0.4722(10) -0.0622(9) 0.047(6) Uiso 0.17(2) 1 d D U P I 16
N4C N 0.8536(8) 0.2572(5) 0.5017(5) 0.046(2) Uani 0.598(3) 1 d D U P J 17
O9C O 0.9235(15) 0.2220(8) 0.4764(10) 0.059(3) Uani 0.598(3) 1 d D U P J 17
O10C O 0.8500(8) 0.3187(3) 0.5002(4) 0.078(2) Uani 0.598(3) 1 d D U P J 17
N4X N 0.8449(19) 0.2476(10) 0.4920(11) 0.059(6) Uiso 0.253(3) 1 d D U P J 18
O9X O 0.924(3) 0.2143(17) 0.475(2) 0.058(7) Uiso 0.253(3) 1 d D U P J 18
O10X O 0.8182(15) 0.3004(7) 0.4726(6) 0.058(4) Uiso 0.253(3) 1 d D U P J 18
N4 N 0.8576(19) 0.2617(10) 0.5077(10) 0.060(6) Uiso 0.149(3) 1 d D U P J 19
O9 O 0.885(2) 0.2360(13) 0.4551(9) 0.077(7) Uiso 0.149(3) 1 d D U P J 19
O10 O 0.9039(18) 0.3196(8) 0.5363(10) 0.060(6) Uiso 0.149(3) 1 d D U P J 19
N3C N 0.6380(8) 0.0362(3) 0.5259(5) 0.067(2) Uani 0.592(3) 1 d D U P K 20
O7C O 0.6294(8) 0.0024(3) 0.5711(5) 0.079(2) Uani 0.592(3) 1 d D U P K 20
O8C O 0.6259(8) 0.0127(4) 0.4655(5) 0.102(3) Uani 0.592(3) 1 d D U P K 20
N3X N 0.638(2) 0.0382(8) 0.5147(9) 0.079(6) Uiso 0.216(3) 1 d D U P K 21
O7X O 0.5840(14) -0.0045(7) 0.5417(8) 0.057(5) Uiso 0.216(3) 1 d D U P K 21
O8X O 0.6762(19) 0.0222(9) 0.4624(9) 0.065(5) Uiso 0.216(3) 1 d D U P K 21
N3' N 0.667(2) 0.0373(8) 0.5466(8) 0.071(6) Uiso 0.192(3) 1 d D U P K 22
O7' O 0.661(3) 0.0136(9) 0.5982(9) 0.086(7) Uiso 0.192(3) 1 d D U P K 22
O8' O 0.682(2) 0.0059(8) 0.4915(9) 0.073(5) Uiso 0.192(3) 1 d D U P K 22
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
O2B C1A C2A 124.0(3) .
O2B C1A C6A 116.0(3) .
C2A C1A C6A 120.0(3) .
C3A C2A C1A 117.8(3) .
C3A C2A H2A 121.1 .
C1A C2A H2A 121.1 .
C2A C3A C4A 121.8(3) .
C2A C3A O1A 120.6(3) .
C4A C3A O1A 117.3(3) .
C3A C4A C5A 121.7(3) .
C3A C4A N1A 118.3(3) .
C5A C4A N1A 120.0(3) .
C6A C5A C4A 115.3(3) .
C6A C5A C13A 121.6(3) .
C4A C5A C13A 123.1(3) .
C5A C6A C1A 123.3(3) .
C5A C6A N2A 118.7(3) .
C1A C6A N2A 118.0(3) .
O1A C7A C8A 122.1(3) .
O1A C7A C12A 117.7(3) .
C8A C7A C12A 120.1(3) .
C9A C8A C7A 119.2(3) .
C9A C8A H8A 120.4 .
C7A C8A H8A 120.4 .
C8A C9A C10A 120.5(3) .
C8A C9A O2A 120.0(3) .
C10A C9A O2A 119.1(3) .
C11A C10A C9A 120.9(3) .
C11A C10A N3A 119.0(3) .
C9A C10A N3A 120.1(3) .
C10A C11A C12A 118.6(3) .
C10A C11A H11A 120.7 .
C12A C11A H11A 120.7 .
C7A C12A C11A 120.4(3) .
C7A C12A N4Z 120.9(7) .
C11A C12A N4Z 118.5(8) .
C7A C12A N4A 124.0(3) .
C11A C12A N4A 115.6(3) .
C5A C13A H13A 109.5 .
C5A C13A H13B 109.5 .
H13A C13A H13B 109.5 .
C5A C13A H13C 109.5 .
H13A C13A H13C 109.5 .
H13B C13A H13C 109.5 .
C2B C1B O2A 123.8(3) .
C2B C1B C6B 120.3(3) .
O2A C1B C6B 115.9(3) .
C3B C2B C1B 118.2(3) .
C3B C2B H2B 120.9 .
C1B C2B H2B 120.9 .
C2B C3B O1B 121.7(3) .
C2B C3B C4B 121.1(3) .
O1B C3B C4B 117.0(3) .
C5B C4B C3B 122.1(3) .
C5B C4B N1Y 117.4(11) .
C3B C4B N1Y 120.5(11) .
C5B C4B N1B 119.9(3) .
C3B C4B N1B 118.0(3) .
C6B C5B C4B 115.1(3) .
C6B C5B C13B 122.8(3) .
C4B C5B C13B 122.1(3) .
C5B C6B C1B 123.3(3) .
C5B C6B N2Y 119.0(10) .
C1B C6B N2Y 117.8(10) .
C5B C6B N2B 118.8(3) .
C1B C6B N2B 117.9(4) .
O1B C7B C8B 122.1(3) .
O1B C7B C12B 118.3(2) .
C8B C7B C12B 119.4(3) .
C9B C8B C7B 119.6(3) .
C9B C8B H8B 120.2 .
C7B C8B H8B 120.2 .
C8B C9B C10B 120.5(3) .
C8B C9B O2B 119.4(3) .
C10B C9B O2B 119.7(3) .
C11B C10B C9B 120.3(3) .
C11B C10B N3B 117.4(3) .
C9B C10B N3B 122.3(3) .
C10B C11B C12B 119.2(3) .
C10B C11B H11B 120.4 .
C12B C11B H11B 120.4 .
C11B C12B C7B 120.9(3) .
C11B C12B N4B 117.3(2) .
C7B C12B N4B 121.7(3) .
C5B C13B H13D 109.5 .
C5B C13B H13E 109.5 .
H13D C13B H13E 109.5 .
C5B C13B H13F 109.5 .
H13D C13B H13F 109.5 .
H13E C13B H13F 109.5 .
O2D C1C C6C 116.0(3) .
O2D C1C C2C 124.0(3) .
C6C C1C C2C 119.6(3) .
C3C C2C C1C 118.0(3) .
C3C C2C H2C 121.0 .
C1C C2C H2C 121.0 .
C2C C3C C4C 121.7(3) .
C2C C3C O1C 120.1(3) .
C4C C3C O1C 117.6(3) .
C5C C4C C3C 121.7(3) .
C5C C4C N1C 120.6(3) .
C3C C4C N1C 117.6(3) .
C6C C5C C4C 115.2(3) .
C6C C5C C13C 120.7(3) .
C4C C5C C13C 124.1(3) .
C1C C6C C5C 123.7(3) .
C1C C6C N2C 117.1(3) .
C5C C6C N2C 119.3(3) .
O1C C7C C8C 122.3(3) .
O1C C7C C12C 118.4(3) .
C8C C7C C12C 119.2(3) .
C9C C8C C7C 120.0(3) .
C9C C8C H8C 120.0 .
C7C C8C H8C 120.0 .
C8C C9C O2C 120.3(3) .
C8C C9C C10C 119.7(3) .
O2C C9C C10C 120.0(3) .
C11C C10C C9C 120.8(3) .
C11C C10C N3C 117.1(4) .
C9C C10C N3C 122.1(4) .
C11C C10C N3' 118.2(8) .
C9C C10C N3' 118.1(8) .
C11C C10C N3X 110.1(7) .
C9C C10C N3X 128.4(7) .
C12C C11C C10C 119.2(3) .
C12C C11C H11C 120.4 .
C10C C11C H11C 120.4 .
C11C C12C C7C 121.0(3) .
C11C C12C N4X 109.9(9) .
C7C C12C N4X 128.9(8) .
C11C C12C N4C 118.3(5) .
C7C C12C N4C 120.7(5) .
C11C C12C N4 122.6(8) .
C7C C12C N4 116.3(8) .
C5C C13C H13G 109.5 .
C5C C13C H13H 109.5 .
H13G C13C H13H 109.5 .
C5C C13C H13I 109.5 .
H13G C13C H13I 109.5 .
H13H C13C H13I 109.5 .
O2C C1D C2D 123.3(3) .
O2C C1D C6D 117.1(3) .
C2D C1D C6D 119.4(3) .
C3D C2D C1D 118.4(3) .
C3D C2D H2D 120.8 .
C1D C2D H2D 120.8 .
C2D C3D O1D 119.9(3) .
C2D C3D C4D 121.3(3) .
O1D C3D C4D 118.5(3) .
C3D C4D C5D 121.9(3) .
C3D C4D N1D 118.4(3) .
C5D C4D N1D 119.7(3) .
C6D C5D C4D 114.9(3) .
C6D C5D C13D 122.3(3) .
C4D C5D C13D 122.7(3) .
C5D C6D C1D 124.1(3) .
C5D C6D N2D 118.8(3) .
C1D C6D N2D 117.1(3) .
O1D C7D C8D 121.9(3) .
O1D C7D C12D 118.9(2) .
C8D C7D C12D 119.1(3) .
C7D C8D C9D 119.8(3) .
C7D C8D H8D 120.1 .
C9D C8D H8D 120.1 .
O2D C9D C8D 119.6(3) .
O2D C9D C10D 119.8(3) .
C8D C9D C10D 120.5(3) .
C11D C10D C9D 119.9(3) .
C11D C10D N3W 117.6(4) .
C9D C10D N3W 122.1(4) .
C11D C10D N3 116.7(6) .
C9D C10D N3 123.4(6) .
C11D C10D N3D 116.6(4) .
C9D C10D N3D 122.8(4) .
C12D C11D C10D 119.3(3) .
C12D C11D H11D 120.3 .
C10D C11D H11D 120.3 .
C11D C12D C7D 121.4(3) .
C11D C12D N4D 116.6(3) .
C7D C12D N4D 122.0(2) .
C5D C13D H13J 109.5 .
C5D C13D H13K 109.5 .
H13J C13D H13K 109.5 .
C5D C13D H13L 109.5 .
H13J C13D H13L 109.5 .
H13K C13D H13L 109.5 .
O4A N1A O3A 125.3(3) .
O4A N1A C4A 117.8(3) .
O3A N1A C4A 116.9(3) .
O5A N2A O6A 124.3(3) .
O5A N2A C6A 118.1(3) .
O6A N2A C6A 117.5(3) .
O8A N3A O7A 125.7(3) .
O8A N3A C10A 117.0(3) .
O7A N3A C10A 117.2(3) .
O7B N3B O8B 124.8(3) .
O7B N3B C10B 117.7(3) .
O8B N3B C10B 117.4(3) .
O10B N4B O9B 124.7(3) .
O10B N4B C12B 118.3(3) .
O9B N4B C12B 117.0(3) .
O4C N1C O3C 124.6(4) .
O4C N1C C4C 117.9(4) .
O3C N1C C4C 117.4(4) .
O6C N2C O5C 123.8(3) .
O6C N2C C6C 118.6(3) .
O5C N2C C6C 117.6(3) .
O4D N1D O3D 124.1(4) .
O4D N1D C4D 118.2(3) .
O3D N1D C4D 117.7(3) .
O6D N2D O5D 124.2(3) .
O6D N2D C6D 117.8(3) .
O5D N2D C6D 117.9(3) .
O9D N4D O10D 124.5(3) .
O9D N4D C12D 118.2(3) .
O10D N4D C12D 117.2(3) .
C7A O1A C3A 116.9(2) .
C1B O2A C9A 117.9(2) .
C7B O1B C3B 117.9(2) .
C1A O2B C9B 118.4(2) .
C7C O1C C3C 119.6(3) .
C1D O2C C9C 117.2(3) .
C7D O1D C3D 118.5(2) .
C1C O2D C9D 118.8(2) .
C15A C14A H14A 109.5 .
C15A C14A H14B 109.5 .
H14A C14A H14B 109.5 .
C15A C14A H14C 109.5 .
H14A C14A H14C 109.5 .
H14B C14A H14C 109.5 .
O12A C15A O11A 123.3(3) .
O12A C15A C14A 124.9(3) .
O11A C15A C14A 111.7(3) .
C15A O11A C16A 116.9(3) .
O11A C16A C17A 107.1(3) .
O11A C16A H16A 110.3 .
C17A C16A H16A 110.3 .
O11A C16A H16B 110.3 .
C17A C16A H16B 110.3 .
H16A C16A H16B 108.6 .
C16A C17A H17A 109.5 .
C16A C17A H17B 109.5 .
H17A C17A H17B 109.5 .
C16A C17A H17C 109.5 .
H17A C17A H17C 109.5 .
H17B C17A H17C 109.5 .
C15D C14D H14D 109.5 .
C15D C14D H14E 109.5 .
H14D C14D H14E 109.5 .
C15D C14D H14F 109.5 .
H14D C14D H14F 109.5 .
H14E C14D H14F 109.5 .
O12D C15D O11D 121.5(10) .
O12D C15D C14D 127.9(10) .
O11D C15D C14D 110.6(9) .
C15D O11D C16D 119.4(9) .
O11D C16D C17D 110.9(9) .
O11D C16D H16C 109.5 .
C17D C16D H16C 109.5 .
O11D C16D H16D 109.5 .
C17D C16D H16D 109.5 .
H16C C16D H16D 108.0 .
C16D C17D H17D 109.5 .
C16D C17D H17E 109.5 .
H17D C17D H17E 109.5 .
C16D C17D H17F 109.5 .
H17D C17D H17F 109.5 .
H17E C17D H17F 109.5 .
C15W C14W H14G 109.5 .
C15W C14W H14H 109.5 .
H14G C14W H14H 109.5 .
C15W C14W H14I 109.5 .
H14G C14W H14I 109.5 .
H14H C14W H14I 109.5 .
O12W C15W O11W 119.5(12) .
O12W C15W C14W 128.3(12) .
O11W C15W C14W 112.1(12) .
C15W O11W C16W 113.6(10) .
O11W C16W C17W 104.1(11) .
O11W C16W H16E 110.9 .
C17W C16W H16E 110.9 .
O11W C16W H16F 110.9 .
C17W C16W H16F 110.9 .
H16E C16W H16F 109.0 .
C16W C17W H17G 109.5 .
C16W C17W H17H 109.5 .
H17G C17W H17H 109.5 .
C16W C17W H17I 109.5 .
H17G C17W H17I 109.5 .
H17H C17W H17I 109.5 .
C15B C14B H14J 109.5 .
C15B C14B H14K 109.5 .
H14J C14B H14K 109.5 .
C15B C14B H14L 109.5 .
H14J C14B H14L 109.5 .
H14K C14B H14L 109.5 .
O12B C15B O11B 120.5(6) .
O12B C15B C14B 127.7(5) .
O11B C15B C14B 111.7(5) .
C15B O11B C16B 116.5(5) .
C17B C16B O11B 104.0(6) .
C17B C16B H16G 111.0 .
O11B C16B H16G 111.0 .
C17B C16B H16H 111.0 .
O11B C16B H16H 111.0 .
H16G C16B H16H 109.0 .
C16B C17B H17J 109.5 .
C16B C17B H17K 109.5 .
H17J C17B H17K 109.5 .
C16B C17B H17L 109.5 .
H17J C17B H17L 109.5 .
H17K C17B H17L 109.5 .
C15Y C14Y H14M 109.5 .
C15Y C14Y H14N 109.5 .
H14M C14Y H14N 109.5 .
C15Y C14Y H14O 109.5 .
H14M C14Y H14O 109.5 .
H14N C14Y H14O 109.5 .
O12Y C15Y O11Y 123.8(15) .
O12Y C15Y C14Y 125.2(15) .
O11Y C15Y C14Y 111.0(14) .
C15Y O11Y C16Y 119.1(15) .
O11Y C16Y C17Y 103.7(14) .
O11Y C16Y H16I 111.0 .
C17Y C16Y H16I 111.0 .
O11Y C16Y H16J 111.0 .
C17Y C16Y H16J 111.0 .
H16I C16Y H16J 109.0 .
C16Y C17Y H17M 109.5 .
C16Y C17Y H17N 109.5 .
H17M C17Y H17N 109.5 .
C16Y C17Y H17O 109.5 .
H17M C17Y H17O 109.5 .
H17N C17Y H17O 109.5 .
C15C C14C H14P 109.5 .
C15C C14C H14Q 109.5 .
H14P C14C H14Q 109.5 .
C15C C14C H14R 109.5 .
H14P C14C H14R 109.5 .
H14Q C14C H14R 109.5 .
O12C C15C O11C 124.3(8) .
O12C C15C C14C 127.0(8) .
O11C C15C C14C 108.6(7) .
C15C O11C C16C 116.1(6) .
O11C C16C C17C 105.0(7) .
O11C C16C H16K 110.7 .
C17C C16C H16K 110.7 .
O11C C16C H16L 110.7 .
C17C C16C H16L 110.7 .
H16K C16C H16L 108.8 .
C16C C17C H17P 109.5 .
C16C C17C H17Q 109.5 .
H17P C17C H17Q 109.5 .
C16C C17C H17R 109.5 .
H17P C17C H17R 109.5 .
H17Q C17C H17R 109.5 .
C15X C14X H14S 109.5 .
C15X C14X H14T 109.5 .
H14S C14X H14T 109.5 .
C15X C14X H14U 109.5 .
H14S C14X H14U 109.5 .
H14T C14X H14U 109.5 .
O12X C15X O11X 122.8(14) .
O12X C15X C14X 125.7(14) .
O11X C15X C14X 111.5(13) .
C15X O11X C16X 117.6(12) .
O11X C16X C17X 107.3(12) .
O11X C16X H16M 110.3 .
C17X C16X H16M 110.3 .
O11X C16X H16N 110.3 .
C17X C16X H16N 110.3 .
H16M C16X H16N 108.5 .
C16X C17X H17S 109.5 .
C16X C17X H17T 109.5 .
H17S C17X H17T 109.5 .
C16X C17X H17U 109.5 .
H17S C17X H17U 109.5 .
H17T C17X H17U 109.5 .
C15 C14 H14V 109.5 .
C15 C14 H14W 109.5 .
H14V C14 H14W 109.5 .
C15 C14 H14X 109.5 .
H14V C14 H14X 109.5 .
H14W C14 H14X 109.5 .
O12 C15 O11 121.5(16) .
O12 C15 C14 127.0(17) .
O11 C15 C14 111.5(15) .
C15 O11 C16 114.5(17) .
O11 C16 C17 102.9(17) .
O11 C16 H16O 111.2 .
C17 C16 H16O 111.2 .
O11 C16 H16P 111.2 .
C17 C16 H16P 111.2 .
H16O C16 H16P 109.1 .
C16 C17 H17V 109.5 .
C16 C17 H17W 109.5 .
H17V C17 H17W 109.5 .
C16 C17 H17X 109.5 .
H17V C17 H17X 109.5 .
H17W C17 H17X 109.5 .
O8D N3D O7D 126.9(7) .
O8D N3D C10D 120.6(6) .
O7D N3D C10D 111.7(6) .
O8W N3W O7W 123.8(8) .
O8W N3W C10D 119.9(8) .
O7W N3W C10D 115.4(7) .
N3W O8W O8W 143.7(11) 2_666
O8 N3 O7 124.8(12) .
O8 N3 C10D 119.4(11) .
O7 N3 C10D 115.7(10) .
O10A N4A O9A 125.0(4) .
O10A N4A C12A 118.3(4) .
O9A N4A C12A 116.7(4) .
O10Z N4Z O9Z 120.6(17) .
O10Z N4Z C12A 120.9(14) .
O9Z N4Z C12A 118.5(14) .
O4B N1B O3B 124.5(4) .
O4B N1B C4B 117.8(4) .
O3B N1B C4B 117.7(4) .
O3Y N1Y O4Y 126.0(18) .
O3Y N1Y C4B 117.4(14) .
O4Y N1Y C4B 116.6(14) .
O5B N2B O6B 124.8(4) .
O5B N2B C6B 118.0(4) .
O6B N2B C6B 117.2(4) .
O5Y N2Y O6Y 123.9(16) .
O5Y N2Y C6B 117.9(13) .
O6Y N2Y C6B 118.2(13) .
O10C N4C O9C 124.9(8) .
O10C N4C C12C 119.7(6) .
O9C N4C C12C 115.4(7) .
O9X N4X O10X 125.7(18) .
O9X N4X C12C 118.2(14) .
O10X N4X C12C 115.9(13) .
O9 N4 O10 120.7(17) .
O9 N4 C12C 117.5(14) .
O10 N4 C12C 121.8(14) .
O7C N3C O8C 126.8(8) .
O7C N3C C10C 115.4(7) .
O8C N3C C10C 117.8(7) .
O8X N3X O7X 123.3(16) .
O8X N3X C10C 117.3(13) .
O7X N3X C10C 119.4(13) .
O7' N3' O8' 128.1(18) .
O7' N3' C10C 119.2(14) .
O8' N3' C10C 112.6(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O2B 1.368(4) .
C1A C2A 1.379(4) .
C1A C6A 1.391(4) .
C2A C3A 1.374(4) .
C2A H2A 0.9500 .
C3A C4A 1.386(4) .
C3A O1A 1.389(4) .
C4A C5A 1.392(4) .
C4A N1A 1.465(4) .
C5A C6A 1.387(4) .
C5A C13A 1.510(4) .
C6A N2A 1.465(4) .
C7A O1A 1.374(3) .
C7A C8A 1.380(4) .
C7A C12A 1.381(4) .
C8A C9A 1.372(4) .
C8A H8A 0.9500 .
C9A C10A 1.374(4) .
C9A O2A 1.391(3) .
C10A C11A 1.371(4) .
C10A N3A 1.464(4) .
C11A C12A 1.387(4) .
C11A H11A 0.9500 .
C12A N4Z 1.466(16) .
C12A N4A 1.469(5) .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C1B C2B 1.370(4) .
C1B O2A 1.376(4) .
C1B C6B 1.385(4) .
C2B C3B 1.362(4) .
C2B H2B 0.9500 .
C3B O1B 1.386(4) .
C3B C4B 1.391(4) .
C4B C5B 1.387(4) .
C4B N1Y 1.471(15) .
C4B N1B 1.473(5) .
C5B C6B 1.378(5) .
C5B C13B 1.508(4) .
C6B N2Y 1.465(15) .
C6B N2B 1.471(5) .
C7B O1B 1.367(3) .
C7B C8B 1.384(4) .
C7B C12B 1.389(4) .
C8B C9B 1.376(4) .
C8B H8B 0.9500 .
C9B C10B 1.385(4) .
C9B O2B 1.392(3) .
C10B C11B 1.376(4) .
C10B N3B 1.464(4) .
C11B C12B 1.377(4) .
C11B H11B 0.9500 .
C12B N4B 1.468(4) .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C1C O2D 1.366(4) .
C1C C6C 1.381(4) .
C1C C2C 1.381(4) .
C2C C3C 1.365(5) .
C2C H2C 0.9500 .
C3C C4C 1.385(4) .
C3C O1C 1.391(4) .
C4C C5C 1.385(5) .
C4C N1C 1.469(5) .
C5C C6C 1.383(5) .
C5C C13C 1.524(4) .
C6C N2C 1.468(4) .
C7C O1C 1.361(4) .
C7C C8C 1.381(4) .
C7C C12C 1.389(5) .
C8C C9C 1.379(4) .
C8C H8C 0.9500 .
C9C O2C 1.382(4) .
C9C C10C 1.384(5) .
C10C C11C 1.371(5) .
C10C N3C 1.485(7) .
C10C N3' 1.489(15) .
C10C N3X 1.493(15) .
C11C C12C 1.369(5) .
C11C H11C 0.9500 .
C12C N4X 1.470(14) .
C12C N4C 1.481(7) .
C12C N4 1.482(15) .
C13C H13G 0.9800 .
C13C H13H 0.9800 .
C13C H13I 0.9800 .
C1D O2C 1.369(4) .
C1D C2D 1.383(4) .
C1D C6D 1.385(4) .
C2D C3D 1.371(5) .
C2D H2D 0.9500 .
C3D O1D 1.383(4) .
C3D C4D 1.387(4) .
C4D C5D 1.400(4) .
C4D N1D 1.469(4) .
C5D C6D 1.381(5) .
C5D C13D 1.512(4) .
C6D N2D 1.472(4) .
C7D O1D 1.371(3) .
C7D C8D 1.379(4) .
C7D C12D 1.390(4) .
C8D C9D 1.379(4) .
C8D H8D 0.9500 .
C9D O2D 1.379(3) .
C9D C10D 1.389(4) .
C10D C11D 1.378(4) .
C10D N3W 1.462(9) .
C10D N3 1.472(13) .
C10D N3D 1.476(8) .
C11D C12D 1.370(4) .
C11D H11D 0.9500 .
C12D N4D 1.469(4) .
C13D H13J 0.9800 .
C13D H13K 0.9800 .
C13D H13L 0.9800 .
N1A O4A 1.214(3) .
N1A O3A 1.215(3) .
N2A O5A 1.204(3) .
N2A O6A 1.208(3) .
N3A O8A 1.216(4) .
N3A O7A 1.218(4) .
N3B O7B 1.215(3) .
N3B O8B 1.221(3) .
N4B O10B 1.216(3) .
N4B O9B 1.224(3) .
N1C O4C 1.216(4) .
N1C O3C 1.223(4) .
N2C O6C 1.210(4) .
N2C O5C 1.217(3) .
N1D O4D 1.205(3) .
N1D O3D 1.229(4) .
N2D O6D 1.201(4) .
N2D O5D 1.206(4) .
N4D O9D 1.223(3) .
N4D O10D 1.223(3) .
C14A C15A 1.488(4) .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A O12A 1.202(4) .
C15A O11A 1.325(4) .
O11A C16A 1.443(4) .
C16A C17A 1.507(5) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C14D C15D 1.486(12) .
C14D H14D 0.9800 .
C14D H14E 0.9800 .
C14D H14F 0.9800 .
C15D O12D 1.225(12) .
C15D O11D 1.324(11) .
O11D C16D 1.431(11) .
C16D C17D 1.478(14) .
C16D H16C 0.9900 .
C16D H16D 0.9900 .
C17D H17D 0.9800 .
C17D H17E 0.9800 .
C17D H17F 0.9800 .
C14W C15W 1.474(13) .
C14W H14G 0.9800 .
C14W H14H 0.9800 .
C14W H14I 0.9800 .
C15W O12W 1.232(14) .
C15W O11W 1.341(13) .
O11W C16W 1.489(13) .
C16W C17W 1.517(13) .
C16W H16E 0.9900 .
C16W H16F 0.9900 .
C17W H17G 0.9800 .
C17W H17H 0.9800 .
C17W H17I 0.9800 .
C14B C15B 1.478(8) .
C14B H14J 0.9800 .
C14B H14K 0.9800 .
C14B H14L 0.9800 .
C15B O12B 1.247(6) .
C15B O11B 1.301(5) .
O11B C16B 1.508(8) .
C16B C17B 1.467(9) .
C16B H16G 0.9900 .
C16B H16H 0.9900 .
C17B H17J 0.9800 .
C17B H17K 0.9800 .
C17B H17L 0.9800 .
C14Y C15Y 1.504(16) .
C14Y H14M 0.9800 .
C14Y H14N 0.9800 .
C14Y H14O 0.9800 .
C15Y O12Y 1.217(16) .
C15Y O11Y 1.312(15) .
O11Y C16Y 1.458(17) .
C16Y C17Y 1.554(19) .
C16Y H16I 0.9900 .
C16Y H16J 0.9900 .
C17Y H17M 0.9800 .
C17Y H17N 0.9800 .
C17Y H17O 0.9800 .
C14C C15C 1.507(9) .
C14C H14P 0.9800 .
C14C H14Q 0.9800 .
C14C H14R 0.9800 .
C15C O12C 1.189(9) .
C15C O11C 1.333(8) .
O11C C16C 1.467(8) .
C16C C17C 1.508(12) .
C16C H16K 0.9900 .
C16C H16L 0.9900 .
C17C H17P 0.9800 .
C17C H17Q 0.9800 .
C17C H17R 0.9800 .
C14X C15X 1.500(15) .
C14X H14S 0.9800 .
C14X H14T 0.9800 .
C14X H14U 0.9800 .
C15X O12X 1.207(16) .
C15X O11X 1.335(15) .
O11X C16X 1.437(14) .
C16X C17X 1.524(16) .
C16X H16M 0.9900 .
C16X H16N 0.9900 .
C17X H17S 0.9800 .
C17X H17T 0.9800 .
C17X H17U 0.9800 .
C14 C15 1.491(16) .
C14 H14V 0.9800 .
C14 H14W 0.9800 .
C14 H14X 0.9800 .
C15 O12 1.217(16) .
C15 O11 1.325(16) .
O11 C16 1.489(19) .
C16 C17 1.53(2) .
C16 H16O 0.9900 .
C16 H16P 0.9900 .
C17 H17V 0.9800 .
C17 H17W 0.9800 .
C17 H17X 0.9800 .
N3D O8D 1.216(8) .
N3D O7D 1.275(9) .
N3W O8W 1.212(9) .
N3W O7W 1.257(10) .
O8W O8W 1.653(15) 2_666
N3 O8 1.238(12) .
N3 O7 1.255(12) .
N4A O10A 1.210(5) .
N4A O9A 1.219(5) .
N4Z O10Z 1.214(14) .
N4Z O9Z 1.214(14) .
N1B O4B 1.221(5) .
N1B O3B 1.226(5) .
N1Y O3Y 1.219(14) .
N1Y O4Y 1.220(14) .
N2B O5B 1.216(5) .
N2B O6B 1.221(5) .
N2Y O5Y 1.222(13) .
N2Y O6Y 1.222(13) .
N4C O10C 1.213(8) .
N4C O9C 1.216(8) .
N4X O9X 1.210(13) .
N4X O10X 1.214(13) .
N4 O9 1.216(14) .
N4 O10 1.218(14) .
N3C O7C 1.235(8) .
N3C O8C 1.239(9) .
N3X O8X 1.225(13) .
N3X O7X 1.235(13) .
N3' O7' 1.234(13) .
N3' O8' 1.244(13) .
