#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:52:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/68/7236860.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_7236860
loop_
_publ_author_name
'Zhou, Yibin'
'Qian, Lebin'
'Liu, Miaochang'
'Huang, Xiaobo'
'Wang, Yuxiang'
'Cheng, Yixiang'
'Gao, Wenxia'
'Wu, Ge'
'Wu, Huayue'
_publ_section_title
;
 5-(2,6-Bis((E)-4-(dimethylamino)styryl)-1-ethylpyridin-4(1H)-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione:
 aggregation-induced emission, polymorphism, mechanochromism, and
 thermochromism
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9264
_journal_paper_doi               10.1039/C7TC02746J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C72 H86 N6 O8'
_chemical_formula_weight         1163.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.545(3)
_cell_angle_beta                 93.186(2)
_cell_angle_gamma                110.150(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7343(14)
_cell_length_b                   14.7727(15)
_cell_length_c                   15.7694(15)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.238
_cell_measurement_theta_min      4.841
_cell_volume                     3210.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17908
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1006P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5969
_reflns_number_total             11282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc02746j2.cif
_cod_data_source_block           cd16763
_cod_database_code               7236860
_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   0.984
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
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
N1 N 0.56179(17) 0.12619(18) 0.95114(15) 0.0446(6) Uani 1 1 d . .
N2 N 0.4066(2) 0.0515(2) 0.39064(18) 0.0677(8) Uani 1 1 d . .
N3 N 0.9456(2) 0.2698(3) 1.43975(19) 0.0745(9) Uani 1 1 d . .
N4 N 0.55975(17) 0.63328(18) 0.54853(15) 0.0452(6) Uani 1 1 d . .
N5 N 0.4218(2) 0.5747(2) 1.09098(18) 0.0719(9) Uani 1 1 d . .
N6 N 1.0064(3) 0.7988(3) 0.1774(2) 0.0924(12) Uani 1 1 d . .
O1 O 0.12491(14) 0.07310(16) 1.02825(14) 0.0568(6) Uani 1 1 d . .
O2 O 0.20472(16) 0.14335(18) 1.15850(14) 0.0665(7) Uani 1 1 d . .
O3 O 0.18964(16) 0.00110(19) 0.93782(16) 0.0732(7) Uani 1 1 d . .
O4 O 0.35446(17) 0.1564(2) 1.19573(14) 0.0723(7) Uani 1 1 d . .
O5 O 0.11470(14) 0.48263(16) 0.39941(13) 0.0547(6) Uani 1 1 d . .
O6 O 0.18406(16) 0.58657(16) 0.29488(14) 0.0624(6) Uani 1 1 d . .
O7 O 0.19643(15) 0.46933(18) 0.51556(14) 0.0642(7) Uani 1 1 d . .
O8 O 0.33854(17) 0.67457(18) 0.30230(14) 0.0708(7) Uani 1 1 d . .
C1 C 0.2044(2) 0.0544(2) 1.0017(2) 0.0496(8) Uani 1 1 d . .
C2 C 0.2929(2) 0.0961(2) 1.05363(18) 0.0430(7) Uani 1 1 d . .
C3 C 0.2903(2) 0.1327(2) 1.1382(2) 0.0522(8) Uani 1 1 d . .
C4 C 0.1415(2) 0.1512(3) 1.0897(2) 0.0583(9) Uani 1 1 d . .
C5 C 0.1841(3) 0.2461(3) 1.0498(3) 0.0818(12) Uani 1 1 d . .
H5A H 0.1950 0.2983 1.0921 0.123 Uiso 1 1 calc R U
H5B H 0.1400 0.2506 1.0045 0.123 Uiso 1 1 calc R U
H5C H 0.2446 0.2498 1.0276 0.123 Uiso 1 1 calc R U
C6 C 0.0460(3) 0.1393(3) 1.1265(3) 0.0870(13) Uani 1 1 d . .
H6A H 0.0237 0.0791 1.1532 0.130 Uiso 1 1 calc R U
H6B H -0.0008 0.1395 1.0818 0.130 Uiso 1 1 calc R U
H6C H 0.0545 0.1917 1.1680 0.130 Uiso 1 1 calc R U
C7 C 0.3831(2) 0.1007(2) 1.01993(18) 0.0416(7) Uani 1 1 d . .
C8 C 0.3929(2) 0.0960(2) 0.93189(19) 0.0449(7) Uani 1 1 d . .
H8 H 0.3377 0.0829 0.8950 0.054 Uiso 1 1 calc R U
C9 C 0.4801(2) 0.1099(2) 0.89763(18) 0.0434(7) Uani 1 1 d . .
C10 C 0.5572(2) 0.1304(2) 1.03765(18) 0.0413(7) Uani 1 1 d . .
C11 C 0.4694(2) 0.1162(2) 1.07055(19) 0.0450(7) Uani 1 1 d . .
H11 H 0.4668 0.1168 1.1294 0.054 Uiso 1 1 calc R U
C12 C 0.4864(2) 0.1114(2) 0.80578(19) 0.0503(8) Uani 1 1 d . .
H12 H 0.5440 0.1500 0.7852 0.060 Uiso 1 1 calc R U
C13 C 0.4136(2) 0.0601(2) 0.74978(19) 0.0492(8) Uani 1 1 d . .
H13 H 0.3587 0.0185 0.7721 0.059 Uiso 1 1 calc R U
C14 C 0.4110(2) 0.0621(2) 0.65796(19) 0.0466(8) Uani 1 1 d . .
C15 C 0.3359(2) -0.0060(2) 0.6073(2) 0.0567(9) Uani 1 1 d . .
H15 H 0.2857 -0.0499 0.6334 0.068 Uiso 1 1 calc R U
C16 C 0.3336(2) -0.0103(3) 0.5197(2) 0.0615(9) Uani 1 1 d . .
H16 H 0.2826 -0.0575 0.4881 0.074 Uiso 1 1 calc R U
C17 C 0.4063(3) 0.0548(3) 0.4778(2) 0.0544(9) Uani 1 1 d . .
C18 C 0.4794(2) 0.1257(2) 0.5286(2) 0.0568(9) Uani 1 1 d . .
H18 H 0.5277 0.1722 0.5027 0.068 Uiso 1 1 calc R U
C19 C 0.4817(2) 0.1285(2) 0.6154(2) 0.0511(8) Uani 1 1 d . .
H19 H 0.5321 0.1763 0.6470 0.061 Uiso 1 1 calc R U
C20 C 0.3325(3) -0.0217(3) 0.3385(2) 0.0890(13) Uani 1 1 d . .
H20A H 0.3331 -0.0842 0.3522 0.133 Uiso 1 1 calc R U
H20B H 0.3443 -0.0127 0.2796 0.133 Uiso 1 1 calc R U
H20C H 0.2705 -0.0173 0.3486 0.133 Uiso 1 1 calc R U
C21 C 0.4847(3) 0.1161(3) 0.3493(2) 0.0771(12) Uani 1 1 d . .
H21A H 0.4840 0.1807 0.3572 0.116 Uiso 1 1 calc R U
H21B H 0.4775 0.0972 0.2896 0.116 Uiso 1 1 calc R U
H21C H 0.5451 0.1140 0.3735 0.116 Uiso 1 1 calc R U
C22 C 0.6436(2) 0.1489(2) 1.09387(19) 0.0477(8) Uani 1 1 d . .
H22 H 0.6904 0.1239 1.0775 0.057 Uiso 1 1 calc R U
C23 C 0.6587(2) 0.2002(2) 1.1678(2) 0.0501(8) Uani 1 1 d . .
H23 H 0.6130 0.2288 1.1786 0.060 Uiso 1 1 calc R U
C24 C 0.7362(2) 0.2180(2) 1.23414(19) 0.0477(8) Uani 1 1 d . .
C25 C 0.8109(2) 0.1804(2) 1.2325(2) 0.0499(8) Uani 1 1 d . .
H25 H 0.8144 0.1430 1.1847 0.060 Uiso 1 1 calc R U
C26 C 0.8789(2) 0.1971(2) 1.2994(2) 0.0506(8) Uani 1 1 d . .
H26 H 0.9274 0.1705 1.2958 0.061 Uiso 1 1 calc R U
C27 C 0.8782(2) 0.2529(2) 1.3729(2) 0.0521(8) Uani 1 1 d . .
C28 C 0.8038(2) 0.2906(3) 1.3745(2) 0.0637(10) Uani 1 1 d . .
H28 H 0.8001 0.3281 1.4223 0.076 Uiso 1 1 calc R U
C29 C 0.7361(2) 0.2737(3) 1.3076(2) 0.0606(9) Uani 1 1 d . .
H29 H 0.6878 0.3007 1.3112 0.073 Uiso 1 1 calc R U
C30 C 0.9442(3) 0.3309(4) 1.5132(3) 0.1028(16) Uani 1 1 d . .
H30A H 0.9354 0.3887 1.4950 0.154 Uiso 1 1 calc R U
H30B H 1.0045 0.3477 1.5472 0.154 Uiso 1 1 calc R U
H30C H 0.8918 0.2971 1.5464 0.154 Uiso 1 1 calc R U
C31 C 1.0229(3) 0.2327(3) 1.4399(3) 0.0783(12) Uani 1 1 d . .
H31A H 0.9970 0.1639 1.4276 0.118 Uiso 1 1 calc R U
H31B H 1.0580 0.2471 1.4949 0.118 Uiso 1 1 calc R U
H31C H 1.0658 0.2620 1.3974 0.118 Uiso 1 1 calc R U
C32 C 0.6575(2) 0.1479(3) 0.9148(2) 0.0588(9) Uani 1 1 d . .
H32A H 0.6485 0.1153 0.8585 0.071 Uiso 1 1 calc R U
H32B H 0.6986 0.1236 0.9505 0.071 Uiso 1 1 calc R U
C33 C 0.7064(3) 0.2550(3) 0.9087(3) 0.0842(12) Uani 1 1 d . .
H33A H 0.6711 0.2772 0.8664 0.126 Uiso 1 1 calc R U
H33B H 0.7715 0.2681 0.8931 0.126 Uiso 1 1 calc R U
H33C H 0.7077 0.2881 0.9629 0.126 Uiso 1 1 calc R U
C34 C 0.2014(2) 0.5060(2) 0.4472(2) 0.0471(8) Uani 1 1 d . .
C35 C 0.2846(2) 0.5684(2) 0.41252(18) 0.0431(7) Uani 1 1 d . .
C36 C 0.2760(2) 0.6128(2) 0.3353(2) 0.0508(8) Uani 1 1 d . .
C37 C 0.1149(2) 0.4949(2) 0.3109(2) 0.0551(9) Uani 1 1 d . .
C38 C 0.0171(2) 0.4975(3) 0.2822(3) 0.0792(12) Uani 1 1 d . .
H38A H -0.0316 0.4361 0.2894 0.119 Uiso 1 1 calc R U
H38B H 0.0161 0.5111 0.2233 0.119 Uiso 1 1 calc R U
H38C H 0.0043 0.5471 0.3156 0.119 Uiso 1 1 calc R U
C39 C 0.1383(3) 0.4148(3) 0.2649(2) 0.0705(10) Uani 1 1 d . .
H39A H 0.2004 0.4150 0.2868 0.106 Uiso 1 1 calc R U
H39B H 0.1397 0.4247 0.2052 0.106 Uiso 1 1 calc R U
H39C H 0.0896 0.3538 0.2734 0.106 Uiso 1 1 calc R U
C40 C 0.3786(2) 0.5928(2) 0.45850(18) 0.0418(7) Uani 1 1 d . .
C41 C 0.3897(2) 0.5919(2) 0.54757(19) 0.0450(7) Uani 1 1 d . .
H41 H 0.3344 0.5765 0.5776 0.054 Uiso 1 1 calc R U
C42 C 0.4773(2) 0.6126(2) 0.59221(18) 0.0419(7) Uani 1 1 d . .
C43 C 0.5540(2) 0.6370(2) 0.46164(19) 0.0453(8) Uani 1 1 d . .
C44 C 0.4658(2) 0.6183(2) 0.41847(19) 0.0466(8) Uani 1 1 d . .
H44 H 0.4634 0.6227 0.3598 0.056 Uiso 1 1 calc R U
C45 C 0.4866(2) 0.6183(2) 0.68504(18) 0.0471(8) Uani 1 1 d . .
H45 H 0.5435 0.6613 0.7129 0.057 Uiso 1 1 calc R U
C46 C 0.4178(2) 0.5650(2) 0.73235(19) 0.0492(8) Uani 1 1 d . .
H46 H 0.3632 0.5201 0.7030 0.059 Uiso 1 1 calc R U
C47 C 0.4193(2) 0.5699(2) 0.82410(19) 0.0485(8) Uani 1 1 d . .
C48 C 0.3439(2) 0.5080(3) 0.8649(2) 0.0624(9) Uani 1 1 d . .
H48 H 0.2915 0.4640 0.8321 0.075 Uiso 1 1 calc R U
C49 C 0.3436(3) 0.5093(3) 0.9527(2) 0.0679(10) Uani 1 1 d . .
H49 H 0.2911 0.4668 0.9774 0.082 Uiso 1 1 calc R U
C50 C 0.4205(3) 0.5729(2) 1.0045(2) 0.0550(9) Uani 1 1 d . .
C51 C 0.4956(2) 0.6362(2) 0.9632(2) 0.0580(9) Uani 1 1 d . .
H51 H 0.5476 0.6812 0.9956 0.070 Uiso 1 1 calc R U
C52 C 0.4948(2) 0.6337(2) 0.8767(2) 0.0560(9) Uani 1 1 d . .
H52 H 0.5470 0.6767 0.8520 0.067 Uiso 1 1 calc R U
C53 C 0.3430(3) 0.5100(3) 1.1330(2) 0.1017(16) Uani 1 1 d . .
H53A H 0.2828 0.5145 1.1109 0.153 Uiso 1 1 calc R U
H53B H 0.3522 0.5274 1.1931 0.153 Uiso 1 1 calc R U
H53C H 0.3415 0.4449 1.1232 0.153 Uiso 1 1 calc R U
C54 C 0.5032(3) 0.6361(3) 1.1449(2) 0.0779(11) Uani 1 1 d . .
H54A H 0.5562 0.6126 1.1415 0.117 Uiso 1 1 calc R U
H54B H 0.4857 0.6360 1.2026 0.117 Uiso 1 1 calc R U
H54C H 0.5223 0.7007 1.1267 0.117 Uiso 1 1 calc R U
C55 C 0.6423(2) 0.6572(2) 0.41686(19) 0.0497(8) Uani 1 1 d . .
H55 H 0.6885 0.6325 0.4379 0.060 Uiso 1 1 calc R U
C56 C 0.6619(2) 0.7078(2) 0.3488(2) 0.0505(8) Uani 1 1 d . .
H56 H 0.6161 0.7338 0.3291 0.061 Uiso 1 1 calc R U
C57 C 0.7474(2) 0.7266(2) 0.30210(19) 0.0474(8) Uani 1 1 d . .
C58 C 0.8162(2) 0.6837(2) 0.3186(2) 0.0560(9) Uani 1 1 d . .
H58 H 0.8058 0.6386 0.3596 0.067 Uiso 1 1 calc R U
C59 C 0.8983(3) 0.7058(3) 0.2765(2) 0.0644(10) Uani 1 1 d . .
H59 H 0.9416 0.6739 0.2887 0.077 Uiso 1 1 calc R U
C60 C 0.9203(3) 0.7743(3) 0.2157(2) 0.0634(10) Uani 1 1 d . .
C61 C 0.8511(3) 0.8161(3) 0.1974(2) 0.0679(10) Uani 1 1 d . .
H61 H 0.8615 0.8611 0.1562 0.082 Uiso 1 1 calc R U
C62 C 0.7676(3) 0.7924(3) 0.2391(2) 0.0632(10) Uani 1 1 d . .
H62 H 0.7225 0.8215 0.2246 0.076 Uiso 1 1 calc R U
C63 C 1.0381(3) 0.8804(4) 0.1288(3) 0.1043(16) Uani 1 1 d . .
H63A H 0.9836 0.8861 0.0961 0.157 Uiso 1 1 calc R U
H63B H 1.0844 0.8731 0.0911 0.157 Uiso 1 1 calc R U
H63C H 1.0677 0.9374 0.1661 0.157 Uiso 1 1 calc R U
C64 C 1.0828(4) 0.7669(4) 0.2123(4) 0.151(3) Uani 1 1 d . .
H64A H 1.0937 0.7838 0.2724 0.226 Uiso 1 1 calc R U
H64B H 1.1413 0.7976 0.1852 0.226 Uiso 1 1 calc R U
H64C H 1.0636 0.6980 0.2023 0.226 Uiso 1 1 calc R U
C65 C 0.6555(2) 0.6532(2) 0.5956(2) 0.0547(9) Uani 1 1 d . .
H65A H 0.6938 0.6247 0.5629 0.066 Uiso 1 1 calc R U
H65B H 0.6459 0.6232 0.6494 0.066 Uiso 1 1 calc R U
C66 C 0.7100(3) 0.7599(3) 0.6123(2) 0.0731(11) Uani 1 1 d . .
H66A H 0.7185 0.7901 0.5592 0.110 Uiso 1 1 calc R U
H66B H 0.7722 0.7698 0.6408 0.110 Uiso 1 1 calc R U
H66C H 0.6739 0.7878 0.6474 0.110 Uiso 1 1 calc R U
C67 C 0.9524(8) 0.3870(11) 0.0393(7) 0.282(6) Uani 1 1 d D U
H67A H 0.9034 0.3303 0.0105 0.338 Uiso 1 1 calc R U
H67B H 0.9763 0.3700 0.0926 0.338 Uiso 1 1 calc R U
C68 C 0.9163(9) 0.4693(12) 0.0516(7) 0.286(6) Uani 1 1 d D U
H68A H 0.9150 0.4811 0.1124 0.343 Uiso 1 1 calc R U
H68B H 0.8495 0.4469 0.0279 0.343 Uiso 1 1 calc R U
C69 C 0.9669(10) 0.5657(11) 0.0165(8) 0.285(6) Uani 1 1 d D U
H69A H 0.9130 0.5797 -0.0109 0.341 Uiso 1 1 calc R U
H69B H 0.9858 0.6086 0.0677 0.341 Uiso 1 1 calc R U
C70 C 0.0615(10) 0.0402(7) 0.5755(9) 0.271(5) Uani 1 1 d D U
H70A H 0.0903 0.1089 0.5912 0.325 Uiso 1 1 calc R U
H70B H 0.0916 0.0084 0.6148 0.325 Uiso 1 1 calc R U
C71 C 0.0927(9) 0.0254(7) 0.4937(9) 0.263(5) Uani 1 1 d D U
H71A H 0.1301 -0.0162 0.5039 0.315 Uiso 1 1 calc R U
H71B H 0.1399 0.0880 0.4843 0.315 Uiso 1 1 calc R U
C72 C 0.0421(7) -0.0111(5) 0.4055(8) 0.267(5) Uani 1 1 d D U
H72A H 0.0586 0.0395 0.3659 0.321 Uiso 1 1 calc R U
H72B H 0.0576 -0.0656 0.3827 0.321 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 N1 C9 120.6(2) . .
C10 N1 C32 119.6(2) . .
C9 N1 C32 119.5(2) . .
C17 N2 C21 121.2(3) . .
C17 N2 C20 121.0(3) . .
C21 N2 C20 117.6(3) . .
C27 N3 C31 122.7(3) . .
C27 N3 C30 120.7(3) . .
C31 N3 C30 116.6(3) . .
C43 N4 C42 120.3(2) . .
C43 N4 C65 119.7(2) . .
C42 N4 C65 120.0(2) . .
C50 N5 C54 122.2(3) . .
C50 N5 C53 121.3(3) . .
C54 N5 C53 116.4(3) . .
C60 N6 C63 121.7(3) . .
C60 N6 C64 118.9(3) . .
C63 N6 C64 115.1(4) . .
C1 O1 C4 117.7(2) . .
C3 O2 C4 117.1(2) . .
C34 O5 C37 119.3(2) . .
C36 O6 C37 117.9(2) . .
O3 C1 O1 115.4(3) . .
O3 C1 C2 127.6(3) . .
O1 C1 C2 116.9(3) . .
C3 C2 C1 119.2(3) . .
C3 C2 C7 121.1(3) . .
C1 C2 C7 119.7(3) . .
O4 C3 O2 115.1(3) . .
O4 C3 C2 128.5(3) . .
O2 C3 C2 116.4(3) . .
O1 C4 O2 109.3(3) . .
O1 C4 C5 110.3(3) . .
O2 C4 C5 110.7(3) . .
O1 C4 C6 107.3(3) . .
O2 C4 C6 106.0(3) . .
C5 C4 C6 113.0(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C11 114.3(3) . .
C8 C7 C2 121.7(3) . .
C11 C7 C2 123.9(3) . .
C9 C8 C7 123.2(3) . .
C9 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
N1 C9 C8 119.2(3) . .
N1 C9 C12 120.4(3) . .
C8 C9 C12 120.3(3) . .
N1 C10 C11 119.2(3) . .
N1 C10 C22 120.5(3) . .
C11 C10 C22 120.3(3) . .
C10 C11 C7 123.4(3) . .
C10 C11 H11 118.3 . .
C7 C11 H11 118.3 . .
C13 C12 C9 123.2(3) . .
C13 C12 H12 118.4 . .
C9 C12 H12 118.4 . .
C12 C13 C14 127.0(3) . .
C12 C13 H13 116.5 . .
C14 C13 H13 116.5 . .
C19 C14 C15 116.3(3) . .
C19 C14 C13 123.5(3) . .
C15 C14 C13 120.2(3) . .
C16 C15 C14 122.1(3) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 121.0(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
N2 C17 C16 122.3(3) . .
N2 C17 C18 120.9(3) . .
C16 C17 C18 116.8(3) . .
C19 C18 C17 121.7(3) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C14 122.0(3) . .
C18 C19 H19 119.0 . .
C14 C19 H19 119.0 . .
N2 C20 H20A 109.5 . .
N2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C10 122.6(3) . .
C23 C22 H22 118.7 . .
C10 C22 H22 118.7 . .
C22 C23 C24 129.4(3) . .
C22 C23 H23 115.3 . .
C24 C23 H23 115.3 . .
C29 C24 C25 115.7(3) . .
C29 C24 C23 119.1(3) . .
C25 C24 C23 125.2(3) . .
C26 C25 C24 121.7(3) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C25 C26 C27 122.2(3) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
N3 C27 C28 121.2(3) . .
N3 C27 C26 122.6(3) . .
C28 C27 C26 116.2(3) . .
C29 C28 C27 121.4(3) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C24 122.9(3) . .
C28 C29 H29 118.6 . .
C24 C29 H29 118.6 . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C32 C33 111.0(3) . .
N1 C32 H32A 109.4 . .
C33 C32 H32A 109.4 . .
N1 C32 H32B 109.4 . .
C33 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O7 C34 O5 114.9(3) . .
O7 C34 C35 127.9(3) . .
O5 C34 C35 117.2(3) . .
C34 C35 C36 120.5(3) . .
C34 C35 C40 119.7(3) . .
C36 C35 C40 119.7(3) . .
O8 C36 O6 115.1(3) . .
O8 C36 C35 128.2(3) . .
O6 C36 C35 116.6(3) . .
O5 C37 O6 110.3(3) . .
O5 C37 C38 106.9(3) . .
O6 C37 C38 106.5(3) . .
O5 C37 C39 110.3(3) . .
O6 C37 C39 110.0(3) . .
C38 C37 C39 112.8(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C44 C40 C41 114.4(3) . .
C44 C40 C35 123.2(3) . .
C41 C40 C35 122.3(3) . .
C42 C41 C40 123.5(3) . .
C42 C41 H41 118.3 . .
C40 C41 H41 118.3 . .
C41 C42 N4 119.1(3) . .
C41 C42 C45 121.8(3) . .
N4 C42 C45 119.0(3) . .
C44 C43 N4 119.6(3) . .
C44 C43 C55 121.3(3) . .
N4 C43 C55 119.1(3) . .
C43 C44 C40 123.1(3) . .
C43 C44 H44 118.5 . .
C40 C44 H44 118.5 . .
C46 C45 C42 123.5(3) . .
C46 C45 H45 118.3 . .
C42 C45 H45 118.3 . .
C45 C46 C47 126.9(3) . .
C45 C46 H46 116.6 . .
C47 C46 H46 116.6 . .
C48 C47 C52 115.8(3) . .
C48 C47 C46 120.7(3) . .
C52 C47 C46 123.5(3) . .
C49 C48 C47 122.3(3) . .
C49 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
C48 C49 C50 121.1(3) . .
C48 C49 H49 119.4 . .
C50 C49 H49 119.4 . .
N5 C50 C49 121.8(3) . .
N5 C50 C51 121.8(3) . .
C49 C50 C51 116.4(3) . .
C52 C51 C50 121.7(3) . .
C52 C51 H51 119.1 . .
C50 C51 H51 119.1 . .
C51 C52 C47 122.6(3) . .
C51 C52 H52 118.7 . .
C47 C52 H52 118.7 . .
N5 C53 H53A 109.5 . .
N5 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N5 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N5 C54 H54A 109.5 . .
N5 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N5 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C43 125.4(3) . .
C56 C55 H55 117.3 . .
C43 C55 H55 117.3 . .
C55 C56 C57 126.5(3) . .
C55 C56 H56 116.8 . .
C57 C56 H56 116.8 . .
C58 C57 C62 115.6(3) . .
C58 C57 C56 122.8(3) . .
C62 C57 C56 121.5(3) . .
C59 C58 C57 121.9(3) . .
C59 C58 H58 119.1 . .
C57 C58 H58 119.1 . .
C58 C59 C60 122.5(3) . .
C58 C59 H59 118.7 . .
C60 C59 H59 118.7 . .
N6 C60 C61 122.7(3) . .
N6 C60 C59 121.2(3) . .
C61 C60 C59 116.1(3) . .
C62 C61 C60 121.1(3) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C61 C62 C57 122.7(3) . .
C61 C62 H62 118.6 . .
C57 C62 H62 118.6 . .
N6 C63 H63A 109.5 . .
N6 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N6 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N6 C64 H64A 109.5 . .
N6 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N6 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N4 C65 C66 112.0(3) . .
N4 C65 H65A 109.2 . .
C66 C65 H65A 109.2 . .
N4 C65 H65B 109.2 . .
C66 C65 H65B 109.2 . .
H65A C65 H65B 107.9 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C69 98.2(12) . 2_765
C68 C67 H67A 112.1 . .
C69 C67 H67A 112.1 2_765 .
C68 C67 H67B 112.1 . .
C69 C67 H67B 112.1 2_765 .
H67A C67 H67B 109.8 . .
C67 C68 C69 121.2(15) . .
C67 C68 H68A 107.0 . .
C69 C68 H68A 107.0 . .
C67 C68 H68B 107.0 . .
C69 C68 H68B 107.0 . .
H68A C68 H68B 106.8 . .
C67 C69 C68 140.3(14) 2_765 .
C67 C69 H69A 102.0 2_765 .
C68 C69 H69A 102.0 . .
C67 C69 H69B 102.0 2_765 .
C68 C69 H69B 102.0 . .
H69A C69 H69B 104.7 . .
C71 C70 C72 123.8(14) . 2_556
C71 C70 H70A 106.4 . .
C72 C70 H70A 106.4 2_556 .
C71 C70 H70B 106.4 . .
C72 C70 H70B 106.4 2_556 .
H70A C70 H70B 106.5 . .
C70 C71 C72 135.0(15) . .
C70 C71 H71A 103.4 . .
C72 C71 H71A 103.4 . .
C70 C71 H71B 103.4 . .
C72 C71 H71B 103.4 . .
H71A C71 H71B 105.2 . .
C70 C72 C71 101.0(9) 2_556 .
C70 C72 H72A 111.6 2_556 .
C71 C72 H72A 111.6 . .
C70 C72 H72B 111.6 2_556 .
C71 C72 H72B 111.6 . .
H72A C72 H72B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.369(4) .
N1 C9 1.375(4) .
N1 C32 1.489(4) .
N2 C17 1.373(4) .
N2 C21 1.429(5) .
N2 C20 1.429(5) .
N3 C27 1.360(4) .
N3 C31 1.425(4) .
N3 C30 1.442(5) .
N4 C43 1.373(4) .
N4 C42 1.379(3) .
N4 C65 1.485(4) .
N5 C50 1.362(4) .
N5 C54 1.433(5) .
N5 C53 1.442(5) .
N6 C60 1.377(4) .
N6 C63 1.410(5) .
N6 C64 1.454(5) .
O1 C1 1.375(3) .
O1 C4 1.418(4) .
O2 C3 1.376(4) .
O2 C4 1.425(4) .
O3 C1 1.212(4) .
O4 C3 1.219(4) .
O5 C34 1.373(3) .
O5 C37 1.415(4) .
O6 C36 1.382(4) .
O6 C37 1.430(4) .
O7 C34 1.223(3) .
O8 C36 1.212(4) .
C1 C2 1.425(4) .
C2 C3 1.424(4) .
C2 C7 1.440(4) .
C4 C5 1.507(5) .
C4 C6 1.508(4) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.405(4) .
C7 C11 1.406(4) .
C8 C9 1.375(4) .
C8 H8 0.9300 .
C9 C12 1.457(4) .
C10 C11 1.373(4) .
C10 C22 1.447(4) .
C11 H11 0.9300 .
C12 C13 1.334(4) .
C12 H12 0.9300 .
C13 C14 1.448(4) .
C13 H13 0.9300 .
C14 C19 1.390(4) .
C14 C15 1.391(4) .
C15 C16 1.379(4) .
C15 H15 0.9300 .
C16 C17 1.391(5) .
C16 H16 0.9300 .
C17 C18 1.397(5) .
C18 C19 1.365(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.326(4) .
C22 H22 0.9300 .
C23 C24 1.450(4) .
C23 H23 0.9300 .
C24 C29 1.391(4) .
C24 C25 1.394(4) .
C25 C26 1.367(4) .
C25 H25 0.9300 .
C26 C27 1.394(4) .
C26 H26 0.9300 .
C27 C28 1.392(4) .
C28 C29 1.363(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.505(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.412(4) .
C35 C36 1.428(4) .
C35 C40 1.448(4) .
C37 C38 1.500(4) .
C37 C39 1.508(5) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C44 1.403(4) .
C40 C41 1.406(4) .
C41 C42 1.364(4) .
C41 H41 0.9300 .
C42 C45 1.459(4) .
C43 C44 1.367(4) .
C43 C55 1.460(4) .
C44 H44 0.9300 .
C45 C46 1.339(4) .
C45 H45 0.9300 .
C46 C47 1.444(4) .
C46 H46 0.9300 .
C47 C48 1.384(4) .
C47 C52 1.386(4) .
C48 C49 1.384(4) .
C48 H48 0.9300 .
C49 C50 1.390(5) .
C49 H49 0.9300 .
C50 C51 1.394(4) .
C51 C52 1.362(4) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.323(4) .
C55 H55 0.9300 .
C56 C57 1.445(4) .
C56 H56 0.9300 .
C57 C58 1.387(4) .
C57 C62 1.393(4) .
C58 C59 1.360(4) .
C58 H58 0.9300 .
C59 C60 1.394(5) .
C59 H59 0.9300 .
C60 C61 1.385(5) .
C61 C62 1.373(4) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 C66 1.505(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 C68 1.495(13) .
C67 C69 1.508(17) 2_765
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.509(14) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C67 1.508(17) 2_765
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.425(12) .
C70 C72 1.488(14) 2_556
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.524(12) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C70 1.488(14) 2_556
C72 H72A 0.9700 .
C72 H72B 0.9700 .
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
C44 H44 O8 0.93 2.38 2.897(4) 115.2
C41 H41 O7 0.93 2.24 2.802(4) 118.1
C11 H11 O4 0.93 2.23 2.842(4) 122.5
C8 H8 O3 0.93 2.26 2.845(4) 120.5
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
C4 O1 C1 O3 -165.6(3) . .
C4 O1 C1 C2 16.8(4) . .
O3 C1 C2 C3 -161.5(3) . .
O1 C1 C2 C3 15.7(4) . .
O3 C1 C2 C7 18.6(5) . .
O1 C1 C2 C7 -164.2(3) . .
C4 O2 C3 O4 157.9(3) . .
C4 O2 C3 C2 -22.0(4) . .
C1 C2 C3 O4 167.2(3) . .
C7 C2 C3 O4 -12.9(5) . .
C1 C2 C3 O2 -12.9(4) . .
C7 C2 C3 O2 167.0(3) . .
C1 O1 C4 O2 -49.3(4) . .
C1 O1 C4 C5 72.7(4) . .
C1 O1 C4 C6 -163.9(3) . .
C3 O2 C4 O1 52.1(4) . .
C3 O2 C4 C5 -69.6(4) . .
C3 O2 C4 C6 167.5(3) . .
C3 C2 C7 C8 -158.4(3) . .
C1 C2 C7 C8 21.5(4) . .
C3 C2 C7 C11 17.4(5) . .
C1 C2 C7 C11 -162.7(3) . .
C11 C7 C8 C9 -2.9(4) . .
C2 C7 C8 C9 173.3(3) . .
C10 N1 C9 C8 -1.2(4) . .
C32 N1 C9 C8 -175.8(3) . .
C10 N1 C9 C12 176.2(3) . .
C32 N1 C9 C12 1.5(4) . .
C7 C8 C9 N1 2.1(4) . .
C7 C8 C9 C12 -175.3(3) . .
C9 N1 C10 C11 1.3(4) . .
C32 N1 C10 C11 176.0(3) . .
C9 N1 C10 C22 -179.1(3) . .
C32 N1 C10 C22 -4.4(4) . .
N1 C10 C11 C7 -2.4(4) . .
C22 C10 C11 C7 178.0(3) . .
C8 C7 C11 C10 3.1(4) . .
C2 C7 C11 C10 -173.0(3) . .
N1 C9 C12 C13 151.2(3) . .
C8 C9 C12 C13 -31.4(5) . .
C9 C12 C13 C14 175.4(3) . .
C12 C13 C14 C19 -8.3(5) . .
C12 C13 C14 C15 170.4(3) . .
C19 C14 C15 C16 2.7(5) . .
C13 C14 C15 C16 -176.1(3) . .
C14 C15 C16 C17 -1.0(5) . .
C21 N2 C17 C16 -176.8(3) . .
C20 N2 C17 C16 -1.7(5) . .
C21 N2 C17 C18 4.2(5) . .
C20 N2 C17 C18 179.2(3) . .
C15 C16 C17 N2 179.1(3) . .
C15 C16 C17 C18 -1.8(5) . .
N2 C17 C18 C19 -178.2(3) . .
C16 C17 C18 C19 2.7(5) . .
C17 C18 C19 C14 -0.9(5) . .
C15 C14 C19 C18 -1.8(5) . .
C13 C14 C19 C18 176.9(3) . .
N1 C10 C22 C23 144.8(3) . .
C11 C10 C22 C23 -35.6(5) . .
C10 C22 C23 C24 174.0(3) . .
C22 C23 C24 C29 -179.1(3) . .
C22 C23 C24 C25 -1.8(6) . .
C29 C24 C25 C26 0.4(5) . .
C23 C24 C25 C26 -177.0(3) . .
C24 C25 C26 C27 -0.3(5) . .
C31 N3 C27 C28 -179.7(4) . .
C30 N3 C27 C28 -2.6(6) . .
C31 N3 C27 C26 0.5(6) . .
C30 N3 C27 C26 177.6(4) . .
C25 C26 C27 N3 179.9(3) . .
C25 C26 C27 C28 0.1(5) . .
N3 C27 C28 C29 180.0(4) . .
C26 C27 C28 C29 -0.2(5) . .
C27 C28 C29 C24 0.4(6) . .
C25 C24 C29 C28 -0.5(5) . .
C23 C24 C29 C28 177.1(3) . .
C10 N1 C32 C33 -84.7(4) . .
C9 N1 C32 C33 90.1(4) . .
C37 O5 C34 O7 -160.4(3) . .
C37 O5 C34 C35 19.7(4) . .
O7 C34 C35 C36 -173.5(3) . .
O5 C34 C35 C36 6.4(4) . .
O7 C34 C35 C40 2.4(5) . .
O5 C34 C35 C40 -177.7(3) . .
C37 O6 C36 O8 159.1(3) . .
C37 O6 C36 C35 -24.3(4) . .
C34 C35 C36 O8 172.2(3) . .
C40 C35 C36 O8 -3.7(5) . .
C34 C35 C36 O6 -3.9(4) . .
C40 C35 C36 O6 -179.7(3) . .
C34 O5 C37 O6 -45.4(4) . .
C34 O5 C37 C38 -160.8(3) . .
C34 O5 C37 C39 76.2(3) . .
C36 O6 C37 O5 47.7(4) . .
C36 O6 C37 C38 163.3(3) . .
C36 O6 C37 C39 -74.2(3) . .
C34 C35 C40 C44 152.7(3) . .
C36 C35 C40 C44 -31.3(4) . .
C34 C35 C40 C41 -26.8(4) . .
C36 C35 C40 C41 149.1(3) . .
C44 C40 C41 C42 -1.0(4) . .
C35 C40 C41 C42 178.6(3) . .
C40 C41 C42 N4 -1.6(4) . .
C40 C41 C42 C45 175.2(3) . .
C43 N4 C42 C41 2.8(4) . .
C65 N4 C42 C41 -178.3(3) . .
C43 N4 C42 C45 -174.1(3) . .
C65 N4 C42 C45 4.8(4) . .
C42 N4 C43 C44 -1.2(4) . .
C65 N4 C43 C44 179.8(3) . .
C42 N4 C43 C55 -178.9(3) . .
C65 N4 C43 C55 2.2(4) . .
N4 C43 C44 C40 -1.6(5) . .
C55 C43 C44 C40 176.0(3) . .
C41 C40 C44 C43 2.6(4) . .
C35 C40 C44 C43 -177.0(3) . .
C41 C42 C45 C46 31.9(5) . .
N4 C42 C45 C46 -151.3(3) . .
C42 C45 C46 C47 -176.6(3) . .
C45 C46 C47 C48 -178.0(3) . .
C45 C46 C47 C52 0.9(5) . .
C52 C47 C48 C49 -0.2(5) . .
C46 C47 C48 C49 178.8(3) . .
C47 C48 C49 C50 -0.7(6) . .
C54 N5 C50 C49 176.3(3) . .
C53 N5 C50 C49 0.2(6) . .
C54 N5 C50 C51 -4.9(5) . .
C53 N5 C50 C51 179.0(4) . .
C48 C49 C50 N5 -179.5(3) . .
C48 C49 C50 C51 1.6(5) . .
N5 C50 C51 C52 179.3(3) . .
C49 C50 C51 C52 -1.8(5) . .
C50 C51 C52 C47 1.0(5) . .
C48 C47 C52 C51 0.0(5) . .
C46 C47 C52 C51 -178.9(3) . .
C44 C43 C55 C56 37.6(5) . .
N4 C43 C55 C56 -144.8(3) . .
C43 C55 C56 C57 -178.2(3) . .
C55 C56 C57 C58 7.3(5) . .
C55 C56 C57 C62 -170.4(3) . .
C62 C57 C58 C59 0.8(5) . .
C56 C57 C58 C59 -177.0(3) . .
C57 C58 C59 C60 1.6(6) . .
C63 N6 C60 C61 11.9(7) . .
C64 N6 C60 C61 167.5(5) . .
C63 N6 C60 C59 -167.4(4) . .
C64 N6 C60 C59 -11.9(6) . .
C58 C59 C60 N6 176.6(4) . .
C58 C59 C60 C61 -2.8(6) . .
N6 C60 C61 C62 -177.7(4) . .
C59 C60 C61 C62 1.7(6) . .
C60 C61 C62 C57 0.7(6) . .
C58 C57 C62 C61 -2.0(5) . .
C56 C57 C62 C61 175.8(3) . .
C43 N4 C65 C66 82.0(3) . .
C42 N4 C65 C66 -96.9(3) . .
C69 C67 C68 C69 -4.3(13) 2_765 .
C67 C68 C69 C67 7(2) . 2_765
C72 C70 C71 C72 6.0(19) 2_556 .
C70 C71 C72 C70 -5.1(16) . 2_556
