#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315452.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_4315452
loop_
_publ_author_name
'Fangna Dai'
'Jianmin Dou'
'Haiyan He'
'Xiaoliang Zhao'
'Daofeng Sun'
_publ_section_title
;
 Self-Assembly of Metal-Organic Supramolecules: From a Metallamacrocycle
 and a Metal-Organic Coordination Cage to 1D or 2D Coordination Polymers
 Based on Flexible Dicarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4117
_journal_page_last               4124
_journal_paper_doi               10.1021/ic902178c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C64 H80 Cd2 N4 O14 S4'
_chemical_formula_weight         1482.36
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.6370(10)
_cell_angle_beta                 102.5390(10)
_cell_angle_gamma                105.6650(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6117(6)
_cell_length_b                   12.9678(10)
_cell_length_c                   16.5318(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1676.1(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 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9946
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1146P)²+0.2691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                4877
_reflns_number_total             7275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902178c_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4315452
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.11007(5) 0.20634(4) 0.49976(3) 0.04822(18) Uani 1 1 d . . .
S1 S 0.47628(17) 0.68019(13) 0.19637(9) 0.0475(4) Uani 1 1 d . . .
S2 S -0.16279(17) 0.23711(13) 0.21335(9) 0.0498(4) Uani 1 1 d . . .
O1 O -0.1932(7) 0.0888(5) 0.4271(3) 0.0787(15) Uani 1 1 d . . .
O2 O -0.0531(5) 0.1914(5) 0.3620(3) 0.0715(14) Uani 1 1 d . . .
O3 O 0.7019(5) 0.7550(4) 0.3540(3) 0.0638(13) Uani 1 1 d . . .
O4 O 0.9620(5) 0.8618(4) 0.3870(3) 0.0571(11) Uani 1 1 d . . .
O5 O 0.2015(6) 0.0584(4) 0.4599(3) 0.0725(14) Uani 1 1 d . . .
O6 O 0.3287(5) 0.3074(4) 0.4559(3) 0.0629(12) Uani 1 1 d . . .
O7 O 0.0295(6) 0.3543(4) 0.5498(3) 0.0691(13) Uani 1 1 d . . .
C1 C -0.1856(8) 0.1253(5) 0.3642(4) 0.0485(14) Uani 1 1 d . . .
C2 C -0.3403(7) 0.0931(5) 0.2885(4) 0.0461(13) Uani 1 1 d . . .
C3 C -0.4877(8) 0.0156(6) 0.2900(5) 0.0606(17) Uani 1 1 d . . .
H3 H -0.4864 -0.0125 0.3379 0.073 Uiso 1 1 calc R . .
C4 C -0.6308(8) -0.0204(6) 0.2259(5) 0.068(2) Uani 1 1 d . . .
H4 H -0.7271 -0.0709 0.2297 0.082 Uiso 1 1 calc R . .
C5 C -0.6308(8) 0.0195(6) 0.1547(5) 0.0667(19) Uani 1 1 d . . .
H5 H -0.7273 -0.0062 0.1086 0.080 Uiso 1 1 calc R . .
C6 C -0.4908(7) 0.0965(5) 0.1506(4) 0.0583(17) Uani 1 1 d . . .
H6 H -0.4946 0.1241 0.1025 0.070 Uiso 1 1 calc R . .
C7 C -0.3430(6) 0.1343(5) 0.2172(4) 0.0425(12) Uani 1 1 d . . .
C8 C -0.2341(7) 0.2723(5) 0.1130(4) 0.0524(15) Uani 1 1 d . . .
H8A H -0.2618 0.2091 0.0645 0.063 Uiso 1 1 calc R . .
H8B H -0.3328 0.2950 0.1120 0.063 Uiso 1 1 calc R . .
C9 C -0.0883(6) 0.3671(5) 0.1099(3) 0.0438(13) Uani 1 1 d . . .
C10 C 0.0363(7) 0.3444(5) 0.0747(3) 0.0428(12) Uani 1 1 d . . .
C11 C 0.0298(9) 0.2264(5) 0.0415(4) 0.0630(17) Uani 1 1 d . . .
H11A H 0.1254 0.2263 0.0206 0.095 Uiso 1 1 calc R . .
H11B H -0.0715 0.1879 -0.0043 0.095 Uiso 1 1 calc R . .
H11C H 0.0315 0.1900 0.0871 0.095 Uiso 1 1 calc R . .
C12 C 0.1692(7) 0.4323(5) 0.0710(3) 0.0432(12) Uani 1 1 d . . .
C13 C 0.3064(8) 0.4085(6) 0.0356(4) 0.0614(17) Uani 1 1 d . . .
H13A H 0.2834 0.3298 0.0180 0.092 Uiso 1 1 calc R . .
H13B H 0.4123 0.4417 0.0790 0.092 Uiso 1 1 calc R . .
H13C H 0.3111 0.4389 -0.0129 0.092 Uiso 1 1 calc R . .
C14 C 0.1743(6) 0.5425(5) 0.1012(3) 0.0438(13) Uani 1 1 d . . .
C15 C 0.3135(7) 0.6376(5) 0.0935(3) 0.0467(14) Uani 1 1 d . . .
H15A H 0.2728 0.6984 0.0837 0.056 Uiso 1 1 calc R . .
H15B H 0.3571 0.6136 0.0465 0.056 Uiso 1 1 calc R . .
C16 C 0.0501(7) 0.5657(5) 0.1401(4) 0.0453(13) Uani 1 1 d . . .
C17 C 0.0605(9) 0.6834(5) 0.1772(5) 0.0638(18) Uani 1 1 d . . .
H17A H 0.1567 0.7336 0.1688 0.096 Uiso 1 1 calc R . .
H17B H 0.0709 0.6952 0.2375 0.096 Uiso 1 1 calc R . .
H17C H -0.0396 0.6965 0.1490 0.096 Uiso 1 1 calc R . .
C18 C -0.0802(6) 0.4772(5) 0.1449(3) 0.0439(13) Uani 1 1 d . . .
C19 C -0.2088(8) 0.5029(6) 0.1897(4) 0.0619(17) Uani 1 1 d . . .
H19A H -0.2904 0.4348 0.1879 0.093 Uiso 1 1 calc R . .
H19B H -0.2641 0.5466 0.1609 0.093 Uiso 1 1 calc R . .
H19C H -0.1522 0.5434 0.2483 0.093 Uiso 1 1 calc R . .
C20 C 0.6367(6) 0.7894(4) 0.1841(3) 0.0375(11) Uani 1 1 d . . .
C21 C 0.6154(7) 0.8232(5) 0.1067(4) 0.0495(14) Uani 1 1 d . . .
H21 H 0.5150 0.7895 0.0632 0.059 Uiso 1 1 calc R . .
C22 C 0.7432(8) 0.9061(5) 0.0952(4) 0.0527(15) Uani 1 1 d . . .
H22 H 0.7292 0.9267 0.0438 0.063 Uiso 1 1 calc R . .
C23 C 0.8936(8) 0.9586(5) 0.1614(4) 0.0530(15) Uani 1 1 d . . .
H23 H 0.9790 1.0152 0.1549 0.064 Uiso 1 1 calc R . .
C24 C 0.9123(7) 0.9252(5) 0.2357(3) 0.0433(13) Uani 1 1 d . . .
H24 H 1.0127 0.9589 0.2791 0.052 Uiso 1 1 calc R . .
C25 C 0.7859(6) 0.8424(5) 0.2484(3) 0.0392(12) Uani 1 1 d . . .
C26 C 0.8168(7) 0.8165(5) 0.3346(3) 0.0446(13) Uani 1 1 d . . .
C27 C 0.3094(8) 0.2977(5) 0.3776(4) 0.0532(15) Uani 1 1 d . . .
C28 C 0.3888(12) 0.3395(9) 0.2520(5) 0.103(3) Uani 1 1 d . . .
H28A H 0.4884 0.3786 0.2392 0.154 Uiso 1 1 calc R . .
H28B H 0.3033 0.3728 0.2370 0.154 Uiso 1 1 calc R . .
H28C H 0.3494 0.2634 0.2196 0.154 Uiso 1 1 calc R . .
C29 C 0.5977(10) 0.4105(9) 0.3944(6) 0.114(4) Uani 1 1 d . . .
H29A H 0.6616 0.4366 0.3571 0.171 Uiso 1 1 calc R . .
H29B H 0.6485 0.3654 0.4239 0.171 Uiso 1 1 calc R . .
H29C H 0.5959 0.4727 0.4355 0.171 Uiso 1 1 calc R . .
C30 C -0.1019(12) 0.3258(10) 0.5724(5) 0.099(3) Uani 1 1 d . . .
C31 C -0.0850(14) 0.5148(8) 0.6141(7) 0.118(4) Uani 1 1 d . . .
H31A H -0.1481 0.5578 0.6369 0.177 Uiso 1 1 calc R . .
H31B H -0.0753 0.5281 0.5599 0.177 Uiso 1 1 calc R . .
H31C H 0.0251 0.5360 0.6533 0.177 Uiso 1 1 calc R . .
C32 C -0.3124(15) 0.3756(15) 0.6325(8) 0.194(9) Uani 1 1 d . . .
H32A H -0.3310 0.4449 0.6506 0.292 Uiso 1 1 calc R . .
H32B H -0.2938 0.3438 0.6803 0.292 Uiso 1 1 calc R . .
H32C H -0.4091 0.3258 0.5879 0.292 Uiso 1 1 calc R . .
N1 N 0.4273(7) 0.3453(5) 0.3442(4) 0.0596(14) Uani 1 1 d . . .
N2 N -0.1741(8) 0.3934(6) 0.6019(4) 0.0671(16) Uani 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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'
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
_geom_angle_publ_flag
O7 Cd O5 175.67(18) . . ?
O7 Cd O6 95.54(17) . . ?
O5 Cd O6 85.30(18) . . ?
O7 Cd O4 86.73(17) . 2_666 ?
O5 Cd O4 90.14(18) . 2_666 ?
O6 Cd O4 144.79(15) . 2_666 ?
O7 Cd O2 88.3(2) . . ?
O5 Cd O2 96.00(19) . . ?
O6 Cd O2 83.88(16) . . ?
O4 Cd O2 131.33(15) 2_666 . ?
O7 Cd O3 87.64(18) . 2_666 ?
O5 Cd O3 88.09(18) . 2_666 ?
O6 Cd O3 91.25(15) . 2_666 ?
O4 Cd O3 53.66(13) 2_666 2_666 ?
O2 Cd O3 173.35(16) . 2_666 ?
O7 Cd O1 90.91(18) . . ?
O5 Cd O1 91.46(18) . . ?
O6 Cd O1 135.32(15) . . ?
O4 Cd O1 79.59(14) 2_666 . ?
O2 Cd O1 52.10(16) . . ?
O3 Cd O1 133.24(14) 2_666 . ?
C20 S1 C15 103.5(2) . . ?
C7 S2 C8 103.5(3) . . ?
C1 O1 Cd 89.2(4) . . ?
C1 O2 Cd 97.7(4) . . ?
C26 O3 Cd 89.8(3) . 2_666 ?
C26 O4 Cd 95.2(4) . 2_666 ?
C27 O6 Cd 118.5(4) . . ?
C30 O7 Cd 112.3(6) . . ?
O1 C1 O2 121.0(6) . . ?
O1 C1 C2 120.4(6) . . ?
O2 C1 C2 118.6(5) . . ?
C7 C2 C3 118.0(6) . . ?
C7 C2 C1 123.7(5) . . ?
C3 C2 C1 118.4(6) . . ?
C4 C3 C2 123.5(6) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 118.6(5) . . ?
C2 C7 S2 120.1(4) . . ?
C6 C7 S2 121.3(4) . . ?
C9 C8 S2 105.7(4) . . ?
C9 C8 H8A 110.6 . . ?
S2 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
S2 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C18 121.4(5) . . ?
C10 C9 C8 119.9(5) . . ?
C18 C9 C8 118.7(5) . . ?
C9 C10 C12 119.6(5) . . ?
C9 C10 C11 120.7(5) . . ?
C12 C10 C11 119.7(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C14 119.7(5) . . ?
C10 C12 C13 119.9(5) . . ?
C14 C12 C13 120.4(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C16 120.6(5) . . ?
C12 C14 C15 119.9(5) . . ?
C16 C14 C15 119.5(5) . . ?
C14 C15 S1 105.0(4) . . ?
C14 C15 H15A 110.7 . . ?
S1 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
S1 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C18 C16 C14 119.0(5) . . ?
C18 C16 C17 120.1(5) . . ?
C14 C16 C17 120.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C9 119.5(5) . . ?
C16 C18 C19 118.6(6) . . ?
C9 C18 C19 121.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.5(5) . . ?
C25 C20 S1 121.3(4) . . ?
C21 C20 S1 120.1(4) . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C24 120.1(5) . . ?
C20 C25 C26 122.4(5) . . ?
C24 C25 C26 117.5(5) . . ?
O3 C26 O4 121.3(5) . . ?
O3 C26 C25 120.5(5) . . ?
O4 C26 C25 118.2(5) . . ?
O6 C27 N1 124.4(6) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 C30 N2 124.5(10) . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 N1 C29 123.6(6) . . ?
C27 N1 C28 120.8(6) . . ?
C29 N1 C28 115.5(7) . . ?
C30 N2 C32 131.1(11) . . ?
C30 N2 C31 116.1(8) . . ?
C32 N2 C31 112.5(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O7 2.286(5) . ?
Cd O5 2.304(5) . ?
Cd O6 2.323(4) . ?
Cd O4 2.343(4) 2_666 ?
Cd O2 2.346(4) . ?
Cd O3 2.477(4) 2_666 ?
Cd O1 2.530(5) . ?
S1 C20 1.768(5) . ?
S1 C15 1.834(5) . ?
S2 C7 1.774(5) . ?
S2 C8 1.823(6) . ?
O1 C1 1.227(7) . ?
O2 C1 1.241(7) . ?
O3 C26 1.234(7) . ?
O3 Cd 2.477(4) 2_666 ?
O4 C26 1.266(7) . ?
O4 Cd 2.343(4) 2_666 ?
O6 C27 1.247(7) . ?
O7 C30 1.251(10) . ?
C1 C2 1.515(8) . ?
C2 C7 1.379(8) . ?
C2 C3 1.399(8) . ?
C3 C4 1.341(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.520(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.398(8) . ?
C9 C18 1.415(8) . ?
C10 C12 1.402(8) . ?
C10 C11 1.510(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.409(8) . ?
C12 C13 1.505(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.432(8) . ?
C14 C15 1.517(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.399(8) . ?
C16 C17 1.507(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.533(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.383(7) . ?
C20 C21 1.418(7) . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.509(7) . ?
C27 N1 1.323(8) . ?
C28 N1 1.470(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N1 1.449(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N2 1.288(10) . ?
C31 N2 1.508(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N2 1.372(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
