#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/17/4021734.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_4021734
loop_
_publ_author_name
'Zhi-Guo Wang'
'Bao-Han Zhou'
'Yun-Feng Chen'
'Guo-Dong Yin'
'Yi-Tao Li'
'An-Xin Wu'
'Lyle Isaacs'
_publ_section_title
;
 Substituent Effects Control the Self-Association of Molecular Clips
 in the Crystalline State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4502
_journal_page_last               4508
_journal_paper_doi               10.1021/jo0603375
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C29 H34 Cl3 N4 O9.5'
_chemical_formula_weight         696.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.813(5)
_cell_length_b                   14.951(3)
_cell_length_c                   18.936(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6458(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.9344
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+7.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                4433
_reflns_number_total             5705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0603375si20060411_041844.cif
_cod_original_formula_sum        'C29 H34 Cl3 N4 O9.50'
_cod_database_code               4021734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6909(2) 0.8449(3) 0.1418(2) 0.0691(13) Uani 1 1 d .
H1A H 0.6762 0.9024 0.1559 0.104 Uiso 1 1 calc R
H1B H 0.6826 0.8354 0.0927 0.104 Uiso 1 1 calc R
H1C H 0.7325 0.8428 0.1493 0.104 Uiso 1 1 calc R
C2 C 0.6886(2) 0.8616(3) 0.5100(2) 0.0735(14) Uani 1 1 d .
H2A H 0.7299 0.8682 0.5022 0.110 Uiso 1 1 calc R
H2B H 0.6813 0.8544 0.5597 0.110 Uiso 1 1 calc R
H2C H 0.6685 0.9138 0.4932 0.110 Uiso 1 1 calc R
C3 C 0.66829(16) 0.7822(2) 0.25450(19) 0.0424(8) Uani 1 1 d .
C4 C 0.70063(17) 0.8470(2) 0.2895(2) 0.0510(10) Uani 1 1 d .
H4 H 0.7218 0.8890 0.2638 0.061 Uiso 1 1 calc R
C5 C 0.70147(17) 0.8492(2) 0.3623(2) 0.0501(10) Uani 1 1 d .
H5 H 0.7228 0.8933 0.3856 0.060 Uiso 1 1 calc R
C6 C 0.67088(15) 0.7865(2) 0.40069(19) 0.0410(8) Uani 1 1 d .
C7 C 0.63937(13) 0.7186(2) 0.36596(18) 0.0330(7) Uani 1 1 d .
C8 C 0.63774(14) 0.7170(2) 0.29248(18) 0.0345(8) Uani 1 1 d .
C9 C 0.60001(14) 0.6506(2) 0.25206(18) 0.0366(8) Uani 1 1 d .
H9A H 0.5592 0.6636 0.2619 0.044 Uiso 1 1 calc R
H9B H 0.6062 0.6600 0.2019 0.044 Uiso 1 1 calc R
C10 C 0.60535(14) 0.6533(2) 0.41091(17) 0.0344(8) Uani 1 1 d .
H10A H 0.6154 0.6636 0.4600 0.041 Uiso 1 1 calc R
H10B H 0.5639 0.6658 0.4055 0.041 Uiso 1 1 calc R
C11 C 0.65598(14) 0.5093(2) 0.23779(17) 0.0322(7) Uani 1 1 d .
C12 C 0.65269(13) 0.5053(2) 0.43060(17) 0.0320(7) Uani 1 1 d .
C13 C 0.59127(13) 0.5169(2) 0.33275(16) 0.0300(7) Uani 1 1 d .
C14 C 0.52342(15) 0.5118(2) 0.3337(2) 0.0400(8) Uani 1 1 d .
C15 C 0.43845(19) 0.5242(4) 0.4059(3) 0.0862(17) Uani 1 1 d .
H15A H 0.4204 0.4933 0.3665 0.103 Uiso 1 1 calc R
H15B H 0.4275 0.4933 0.4490 0.103 Uiso 1 1 calc R
C16 C 0.4176(2) 0.6146(4) 0.4085(4) 0.117(2) Uani 1 1 d .
H16A H 0.4349 0.6446 0.4482 0.175 Uiso 1 1 calc R
H16B H 0.3758 0.6146 0.4134 0.175 Uiso 1 1 calc R
H16C H 0.4283 0.6450 0.3658 0.175 Uiso 1 1 calc R
C17 C 0.62262(14) 0.4226(2) 0.33280(17) 0.0325(7) Uani 1 1 d .
C18 C 0.58021(16) 0.3430(2) 0.3240(2) 0.0430(9) Uani 1 1 d .
C19 C 0.5092(3) 0.2549(5) 0.3773(4) 0.148(5) Uani 1.000(19) 1 d D
H19A H 0.4910 0.2581 0.3311 0.177 Uiso 1 1 calc R
H19B H 0.5267 0.1962 0.3825 0.177 Uiso 1 1 calc R
C20 C 0.4666(3) 0.2678(5) 0.4300(4) 0.123(4) Uani 1.000(18) 1 d D
H20A H 0.4828 0.2528 0.4752 0.184 Uiso 1 1 calc R
H20B H 0.4334 0.2300 0.4206 0.184 Uiso 1 1 calc R
H20C H 0.4543 0.3292 0.4301 0.184 Uiso 1 1 calc R
C21 C 0.70737(16) 0.3646(2) 0.25915(19) 0.0444(9) Uani 1 1 d .
H21A H 0.7190 0.3679 0.2099 0.053 Uiso 1 1 calc R
H21B H 0.6926 0.3047 0.2679 0.053 Uiso 1 1 calc R
C22 C 0.76055(15) 0.3803(2) 0.3050(2) 0.0420(8) Uani 1 1 d .
C23 C 0.81429(18) 0.3997(3) 0.2737(2) 0.0576(11) Uani 1 1 d .
H23 H 0.8173 0.4017 0.2248 0.069 Uiso 1 1 calc R
C24 C 0.86327(18) 0.4159(3) 0.3149(3) 0.0691(13) Uani 1 1 d .
H24 H 0.8990 0.4286 0.2935 0.083 Uiso 1 1 calc R
C25 C 0.85944(18) 0.4132(3) 0.3869(3) 0.0650(12) Uani 1 1 d .
H25 H 0.8923 0.4246 0.4145 0.078 Uiso 1 1 calc R
C26 C 0.80606(16) 0.3933(3) 0.4186(2) 0.0526(10) Uani 1 1 d .
H26 H 0.8036 0.3909 0.4676 0.063 Uiso 1 1 calc R
C27 C 0.75665(15) 0.3770(2) 0.3785(2) 0.0400(8) Uani 1 1 d .
C28 C 0.69890(15) 0.3561(2) 0.41434(19) 0.0406(8) Uani 1 1 d .
H28A H 0.6856 0.2977 0.3988 0.049 Uiso 1 1 calc R
H28B H 0.7052 0.3530 0.4649 0.049 Uiso 1 1 calc R
C29 C 0.53926(19) 0.4196(3) 0.1259(2) 0.0638(12) Uani 1 1 d .
H29 H 0.5474 0.4251 0.1765 0.077 Uiso 1 1 calc R
Cl1 Cl 0.59630(8) 0.36011(12) 0.08875(10) 0.1111(6) Uani 1 1 d .
Cl2 Cl 0.47226(7) 0.36603(12) 0.11704(11) 0.1186(7) Uani 1 1 d .
Cl3 Cl 0.53577(8) 0.52735(10) 0.09122(10) 0.1124(6) Uani 1 1 d .
N1 N 0.61063(11) 0.55629(17) 0.26771(13) 0.0321(6) Uani 1 1 d .
N2 N 0.61549(11) 0.55876(17) 0.39461(14) 0.0327(6) Uani 1 1 d .
N3 N 0.66049(12) 0.42900(18) 0.27196(14) 0.0362(7) Uani 1 1 d .
N4 N 0.65279(11) 0.42212(17) 0.39978(13) 0.0325(6) Uani 1 1 d .
O1 O 0.66343(13) 0.77727(18) 0.18243(14) 0.0598(8) Uani 1 1 d .
O2 O 0.66797(13) 0.78561(17) 0.47338(14) 0.0565(7) Uani 1 1 d .
O3 O 0.68553(11) 0.53384(17) 0.18799(13) 0.0451(6) Uani 1 1 d .
O4 O 0.68031(10) 0.52655(16) 0.48336(12) 0.0443(6) Uani 1 1 d .
O5 O 0.50263(11) 0.5226(2) 0.39776(15) 0.0634(8) Uani 1 1 d .
O6 O 0.49567(12) 0.4970(3) 0.28255(16) 0.0778(10) Uani 1 1 d .
O7 O 0.55488(14) 0.3239(2) 0.38308(17) 0.0759(10) Uani 1 1 d .
O8 O 0.57233(16) 0.3062(2) 0.26920(18) 0.0823(10) Uani 1 1 d .
O2W O 0.7752(5) 0.2505(11) 0.5713(6) 0.162(5) Uani 0.50 1 d PD
H2WA H 0.7875 0.2212 0.6049 0.242 Uiso 0.50 1 calc PRD
O1W O 0.74187(18) 0.4350(2) 0.59243(18) 0.0780(10) Uani 1 1 d D
H1WB H 0.7649(17) 0.468(2) 0.616(2) 0.085(17) Uiso 1 1 d D
H1WA H 0.7277(19) 0.464(2) 0.5580(17) 0.089(17) Uiso 1 1 d D
H2WB H 0.760(5) 0.300(4) 0.584(5) 0.09(3) Uiso 0.50 1 d PD
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'
Cl Cl 0.1484 0.1585 '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
O1 C1 H1A 109.5 .
O1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O2 C2 H2A 109.5 .
O2 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
O2 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
O1 C3 C4 123.8(3) .
O1 C3 C8 115.7(3) .
C4 C3 C8 120.5(3) .
C5 C4 C3 120.2(3) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C6 C5 C4 120.2(3) .
C6 C5 H5 119.9 .
C4 C5 H5 119.9 .
C5 C6 O2 123.9(3) .
C5 C6 C7 120.3(3) .
O2 C6 C7 115.8(3) .
C8 C7 C6 119.6(3) .
C8 C7 C10 122.6(3) .
C6 C7 C10 117.7(3) .
C7 C8 C3 119.3(3) .
C7 C8 C9 122.0(3) .
C3 C8 C9 118.6(3) .
N1 C9 C8 115.7(3) .
N1 C9 H9A 108.3 .
C8 C9 H9A 108.3 .
N1 C9 H9B 108.3 .
C8 C9 H9B 108.3 .
H9A C9 H9B 107.4 .
N2 C10 C7 115.1(3) .
N2 C10 H10A 108.5 .
C7 C10 H10A 108.5 .
N2 C10 H10B 108.5 .
C7 C10 H10B 108.5 .
H10A C10 H10B 107.5 .
O3 C11 N3 126.2(3) .
O3 C11 N1 125.7(3) .
N3 C11 N1 108.1(3) .
O4 C12 N2 125.6(3) .
O4 C12 N4 125.5(3) .
N2 C12 N4 108.8(3) .
N1 C13 N2 113.7(2) .
N1 C13 C14 109.8(3) .
N2 C13 C14 113.3(3) .
N1 C13 C17 103.1(2) .
N2 C13 C17 102.3(2) .
C14 C13 C17 114.1(2) .
O6 C14 O5 126.1(3) .
O6 C14 C13 122.4(3) .
O5 C14 C13 111.5(3) .
C16 C15 O5 110.4(4) .
C16 C15 H15A 109.6 .
O5 C15 H15A 109.6 .
C16 C15 H15B 109.6 .
O5 C15 H15B 109.6 .
H15A C15 H15B 108.1 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N4 C17 N3 114.6(3) .
N4 C17 C18 112.9(3) .
N3 C17 C18 109.9(3) .
N4 C17 C13 102.8(2) .
N3 C17 C13 102.2(2) .
C18 C17 C13 113.9(3) .
O8 C18 O7 125.9(4) .
O8 C18 C17 123.1(3) .
O7 C18 C17 111.0(3) .
C20 C19 O7 110.0(4) .
C20 C19 H19A 109.7 .
O7 C19 H19A 109.7 .
C20 C19 H19B 109.7 .
O7 C19 H19B 109.7 .
H19A C19 H19B 108.2 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
N3 C21 C22 113.0(3) .
N3 C21 H21A 109.0 .
C22 C21 H21A 109.0 .
N3 C21 H21B 109.0 .
C22 C21 H21B 109.0 .
H21A C21 H21B 107.8 .
C23 C22 C27 119.2(4) .
C23 C22 C21 119.7(4) .
C27 C22 C21 121.1(3) .
C24 C23 C22 120.6(4) .
C24 C23 H23 119.7 .
C22 C23 H23 119.7 .
C25 C24 C23 120.3(4) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C24 C25 C26 119.6(4) .
C24 C25 H25 120.2 .
C26 C25 H25 120.2 .
C27 C26 C25 121.0(4) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C26 C27 C22 119.3(3) .
C26 C27 C28 120.1(3) .
C22 C27 C28 120.6(3) .
N4 C28 C27 113.5(3) .
N4 C28 H28A 108.9 .
C27 C28 H28A 108.9 .
N4 C28 H28B 108.9 .
C27 C28 H28B 108.9 .
H28A C28 H28B 107.7 .
Cl1 C29 Cl2 112.8(3) .
Cl1 C29 Cl3 111.0(3) .
Cl2 C29 Cl3 110.5(3) .
Cl1 C29 H29 107.4 .
Cl2 C29 H29 107.4 .
Cl3 C29 H29 107.4 .
C11 N1 C13 112.1(3) .
C11 N1 C9 122.4(3) .
C13 N1 C9 121.3(3) .
C12 N2 C13 113.3(3) .
C12 N2 C10 124.3(3) .
C13 N2 C10 122.0(3) .
C11 N3 C17 113.0(3) .
C11 N3 C21 123.8(3) .
C17 N3 C21 121.8(3) .
C12 N4 C17 111.6(2) .
C12 N4 C28 122.0(3) .
C17 N4 C28 120.7(3) .
C3 O1 C1 117.8(3) .
C6 O2 C2 117.9(3) .
C14 O5 C15 117.3(3) .
C18 O7 C19 114.1(4) .
O2W O2W H2WA 109.5 2_655
O2W O2W H2WB 67(8) 2_655
H2WA O2W H2WB 112.2 .
H1WB O1W H1WA 110.1(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.417(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O2 1.412(5) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 O1 1.371(4) .
C3 C4 1.386(5) .
C3 C8 1.398(5) .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 O2 1.378(4) .
C6 C7 1.406(5) .
C7 C8 1.392(5) .
C7 C10 1.510(4) .
C8 C9 1.521(5) .
C9 N1 1.461(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.466(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O3 1.216(4) .
C11 N3 1.367(4) .
C11 N1 1.373(4) .
C12 O4 1.223(4) .
C12 N2 1.350(4) .
C12 N4 1.374(4) .
C13 N1 1.435(4) .
C13 N2 1.438(4) .
C13 C14 1.550(4) .
C13 C17 1.581(4) .
C14 O6 1.179(4) .
C14 O5 1.312(4) .
C15 C16 1.433(8) .
C15 O5 1.472(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N4 1.443(4) .
C17 N3 1.443(4) .
C17 C18 1.543(5) .
C18 O8 1.189(4) .
C18 O7 1.290(5) .
C19 C20 1.407(5) .
C19 O7 1.470(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N3 1.460(4) .
C21 C22 1.510(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.392(5) .
C22 C27 1.396(5) .
C23 C24 1.384(6) .
C23 H23 0.9300 .
C24 C25 1.366(7) .
C24 H24 0.9300 .
C25 C26 1.390(6) .
C25 H25 0.9300 .
C26 C27 1.380(5) .
C26 H26 0.9300 .
C27 C28 1.515(5) .
C28 N4 1.469(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 Cl1 1.725(5) .
C29 Cl2 1.734(4) .
C29 Cl3 1.741(5) .
C29 H29 0.9800 .
O2W O2W 1.15(2) 2_655
O2W H2WA 0.8200 .
O2W H2WB 0.854(11) .
O1W H1WB 0.849(10) .
O1W H1WA 0.847(10) .
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
O2W H2WB O1W 0.854(11) 2.06(3) 2.890(15) 162(11) .
O1W H1WA O4 0.847(10) 2.010(13) 2.848(4) 170(5) .
O1W H1WB O3 0.849(10) 2.024(12) 2.864(4) 170(4) 8_756
C21 H21A O1W 0.97 2.60 3.524(5) 159.4 8_755
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
O1 C3 C4 C5 177.6(4)
C8 C3 C4 C5 -2.0(6)
C3 C4 C5 C6 0.9(6)
C4 C5 C6 O2 -177.9(4)
C4 C5 C6 C7 1.1(6)
C5 C6 C7 C8 -2.1(5)
O2 C6 C7 C8 177.1(3)
C5 C6 C7 C10 -178.3(3)
O2 C6 C7 C10 0.8(4)
C6 C7 C8 C3 1.0(5)
C10 C7 C8 C3 177.1(3)
C6 C7 C8 C9 -174.4(3)
C10 C7 C8 C9 1.7(5)
O1 C3 C8 C7 -178.6(3)
C4 C3 C8 C7 1.0(5)
O1 C3 C8 C9 -3.1(5)
C4 C3 C8 C9 176.5(3)
C7 C8 C9 N1 -56.6(4)
C3 C8 C9 N1 128.0(3)
C8 C7 C10 N2 53.8(4)
C6 C7 C10 N2 -130.1(3)
N1 C13 C14 O6 35.7(5)
N2 C13 C14 O6 164.1(4)
C17 C13 C14 O6 -79.4(4)
N1 C13 C14 O5 -146.5(3)
N2 C13 C14 O5 -18.2(4)
C17 C13 C14 O5 98.3(3)
N1 C13 C17 N4 126.1(2)
N2 C13 C17 N4 7.8(3)
C14 C13 C17 N4 -114.9(3)
N1 C13 C17 N3 7.0(3)
N2 C13 C17 N3 -111.3(3)
C14 C13 C17 N3 126.0(3)
N1 C13 C17 C18 -111.4(3)
N2 C13 C17 C18 130.3(3)
C14 C13 C17 C18 7.5(4)
N4 C17 C18 O8 -144.0(4)
N3 C17 C18 O8 -14.7(5)
C13 C17 C18 O8 99.3(4)
N4 C17 C18 O7 36.8(4)
N3 C17 C18 O7 166.2(3)
C13 C17 C18 O7 -79.9(4)
N3 C21 C22 C23 -118.8(4)
N3 C21 C22 C27 60.3(4)
C27 C22 C23 C24 -0.2(6)
C21 C22 C23 C24 178.8(4)
C22 C23 C24 C25 -0.1(7)
C23 C24 C25 C26 0.6(7)
C24 C25 C26 C27 -0.7(6)
C25 C26 C27 C22 0.3(6)
C25 C26 C27 C28 -179.6(4)
C23 C22 C27 C26 0.1(5)
C21 C22 C27 C26 -178.9(3)
C23 C22 C27 C28 -179.9(3)
C21 C22 C27 C28 1.0(5)
C26 C27 C28 N4 117.8(4)
C22 C27 C28 N4 -62.2(4)
O3 C11 N1 C13 -169.9(3)
N3 C11 N1 C13 12.4(3)
O3 C11 N1 C9 -12.9(5)
N3 C11 N1 C9 169.4(3)
N2 C13 N1 C11 98.0(3)
C14 C13 N1 C11 -133.9(3)
C17 C13 N1 C11 -12.0(3)
N2 C13 N1 C9 -59.3(4)
C14 C13 N1 C9 68.8(3)
C17 C13 N1 C9 -169.3(3)
C8 C9 N1 C11 -81.2(4)
C8 C9 N1 C13 73.8(4)
O4 C12 N2 C13 177.3(3)
N4 C12 N2 C13 -4.9(3)
O4 C12 N2 C10 4.2(5)
N4 C12 N2 C10 -178.0(3)
N1 C13 N2 C12 -112.6(3)
C14 C13 N2 C12 121.1(3)
C17 C13 N2 C12 -2.1(3)
N1 C13 N2 C10 60.7(4)
C14 C13 N2 C10 -65.6(4)
C17 C13 N2 C10 171.2(3)
C7 C10 N2 C12 98.1(4)
C7 C10 N2 C13 -74.5(4)
O3 C11 N3 C17 175.1(3)
N1 C11 N3 C17 -7.2(4)
O3 C11 N3 C21 8.4(5)
N1 C11 N3 C21 -173.9(3)
N4 C17 N3 C11 -110.5(3)
C18 C17 N3 C11 121.0(3)
C13 C17 N3 C11 -0.2(3)
N4 C17 N3 C21 56.5(4)
C18 C17 N3 C21 -71.9(4)
C13 C17 N3 C21 166.8(3)
C22 C21 N3 C11 88.4(4)
C22 C21 N3 C17 -77.2(4)
O4 C12 N4 C17 -171.5(3)
N2 C12 N4 C17 10.7(3)
O4 C12 N4 C28 -18.1(5)
N2 C12 N4 C28 164.1(3)
N3 C17 N4 C12 98.6(3)
C18 C17 N4 C12 -134.5(3)
C13 C17 N4 C12 -11.4(3)
N3 C17 N4 C28 -55.2(4)
C18 C17 N4 C28 71.7(4)
C13 C17 N4 C28 -165.2(3)
C27 C28 N4 C12 -74.5(4)
C27 C28 N4 C17 76.5(4)
C4 C3 O1 C1 -3.1(6)
C8 C3 O1 C1 176.5(3)
C5 C6 O2 C2 11.7(6)
C7 C6 O2 C2 -167.4(4)
O6 C14 O5 C15 -5.6(6)
C13 C14 O5 C15 176.7(3)
C16 C15 O5 C14 -97.5(6)
O8 C18 O7 C19 -5.3(7)
C17 C18 O7 C19 173.9(5)
C20 C19 O7 C18 -151.6(6)
