#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103302.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_7103302
loop_
_publ_author_name
'Dewal, Mahender B'
'Xu, Yuewen'
'Yang, Jun'
'Mohammed, Fiaz'
'Smith, Mark D'
'Shimizu, Linda S'
_publ_section_title
;
 Manipulating the cavity of a porous material changes the
 photoreactivity of included guests.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3909
_journal_page_last               3911
_journal_paper_doi               10.1039/b805895d
_journal_year                    2008
_chemical_formula_moiety         'C44 H50 N6 O4, 2(C H Cl3)'
_chemical_formula_sum            'C46 H52 Cl6 N6 O4'
_chemical_formula_weight         965.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.5050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4583(6)
_cell_length_b                   22.4576(12)
_cell_length_c                   9.6210(5)
_cell_measurement_reflns_used    2163
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      18.811
_cell_measurement_theta_min      2.367
_cell_volume                     2396.8(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19646
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                1978
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805895d.txt
_cod_data_source_block           md01066
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7103302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2805(3) 0.31956(14) 0.2471(4) 0.0352(9) Uani 1 1 d . . .
C2 C 0.2144(3) 0.28629(15) 0.4588(4) 0.0420(9) Uani 1 1 d . . .
H2A H 0.1568 0.2528 0.4332 0.050 Uiso 1 1 calc R . .
H2B H 0.2593 0.2816 0.5604 0.050 Uiso 1 1 calc R . .
C3 C 0.0837(3) 0.34555(16) 0.2891(3) 0.0435(9) Uani 1 1 d . . .
H3A H 0.0300 0.3106 0.2635 0.052 Uiso 1 1 calc R . .
H3B H 0.0335 0.3820 0.2715 0.052 Uiso 1 1 calc R . .
C4 C 0.4100(3) 0.25280(15) 0.4160(4) 0.0418(9) Uani 1 1 d . . .
H4A H 0.4438 0.2449 0.3327 0.050 Uiso 1 1 calc R . .
H4B H 0.3915 0.2139 0.4537 0.050 Uiso 1 1 calc R . .
C5 C 0.5049(3) 0.28347(15) 0.5305(3) 0.0370(9) Uani 1 1 d . . .
C6 C 0.6119(3) 0.25358(16) 0.5895(4) 0.0487(10) Uani 1 1 d . . .
H6 H 0.6240 0.2148 0.5560 0.058 Uiso 1 1 calc R . .
C7 C 0.7001(3) 0.27914(17) 0.6953(4) 0.0552(11) Uani 1 1 d . . .
H7 H 0.7719 0.2575 0.7355 0.066 Uiso 1 1 calc R . .
C8 C 0.6864(3) 0.33632(16) 0.7450(4) 0.0458(10) Uani 1 1 d . . .
C9 C 0.5791(3) 0.36608(15) 0.6861(4) 0.0446(10) Uani 1 1 d . . .
H9 H 0.5674 0.4051 0.7182 0.054 Uiso 1 1 calc R . .
C10 C 0.4892(3) 0.33960(15) 0.5812(4) 0.0406(9) Uani 1 1 d . . .
H10 H 0.4157 0.3603 0.5436 0.049 Uiso 1 1 calc R . .
C11 C 0.7829(3) 0.36249(17) 0.8616(5) 0.0575(11) Uani 1 1 d . . .
C12 C 0.7987(3) 0.42845(16) 0.8734(4) 0.0443(10) Uani 1 1 d . . .
C13 C 0.8403(3) 0.45380(17) 1.0086(4) 0.0497(10) Uani 1 1 d . . .
H13 H 0.8568 0.4292 1.0916 0.060 Uiso 1 1 calc R . .
C14 C 0.8576(3) 0.51392(16) 1.0227(4) 0.0435(9) Uani 1 1 d . . .
H14 H 0.8860 0.5305 1.1160 0.052 Uiso 1 1 calc R . .
C15 C 0.8346(3) 0.55159(15) 0.9036(4) 0.0354(9) Uani 1 1 d . . .
C16 C 0.7944(3) 0.52602(16) 0.7699(4) 0.0410(9) Uani 1 1 d . . .
H16 H 0.7792 0.5505 0.6868 0.049 Uiso 1 1 calc R . .
C17 C 0.7758(3) 0.46524(16) 0.7546(4) 0.0441(9) Uani 1 1 d . . .
H17 H 0.7469 0.4486 0.6615 0.053 Uiso 1 1 calc R . .
C18 C 0.8551(3) 0.61756(15) 0.9264(3) 0.0416(9) Uani 1 1 d . . .
H18A H 0.8047 0.6319 0.9895 0.050 Uiso 1 1 calc R . .
H18B H 0.9404 0.6240 0.9779 0.050 Uiso 1 1 calc R . .
C19 C 0.0760(3) 0.35456(16) 0.5455(4) 0.0458(10) Uani 1 1 d . . .
C20 C 0.1633(4) 0.3522(2) 0.6951(4) 0.0774(14) Uani 1 1 d . . .
H20A H 0.1947 0.3117 0.7147 0.116 Uiso 1 1 calc R . .
H20B H 0.1206 0.3637 0.7674 0.116 Uiso 1 1 calc R . .
H20C H 0.2303 0.3798 0.6989 0.116 Uiso 1 1 calc R . .
C21 C 0.0250(3) 0.41808(15) 0.5207(4) 0.0509(10) Uani 1 1 d . . .
H21A H 0.0912 0.4464 0.5267 0.076 Uiso 1 1 calc R . .
H21B H -0.0178 0.4277 0.5942 0.076 Uiso 1 1 calc R . .
H21C H -0.0310 0.4206 0.4255 0.076 Uiso 1 1 calc R . .
C22 C -0.0260(4) 0.30866(18) 0.5344(5) 0.0781(14) Uani 1 1 d . . .
H22A H -0.0805 0.3102 0.4381 0.117 Uiso 1 1 calc R . .
H22B H -0.0711 0.3179 0.6059 0.117 Uiso 1 1 calc R . .
H22C H 0.0087 0.2687 0.5523 0.117 Uiso 1 1 calc R . .
N1 N 0.2983(2) 0.28565(12) 0.3664(3) 0.0373(7) Uani 1 1 d . . .
N2 N 0.1714(2) 0.34649(12) 0.2025(3) 0.0380(7) Uani 1 1 d . . .
N3 N 0.1497(2) 0.34243(12) 0.4396(3) 0.0368(7) Uani 1 1 d . . .
O1 O 0.3582(2) 0.32430(10) 0.1781(2) 0.0466(7) Uani 1 1 d . . .
O2 O 0.8498(2) 0.33030(12) 0.9504(3) 0.0890(11) Uani 1 1 d . . .
C23A C 0.435(2) 0.5853(4) 0.7344(10) 0.0598(15) Uani 0.50 1 d PD A 1
H23A H 0.4995 0.6152 0.7343 0.072 Uiso 0.50 1 calc PR A 1
Cl1A Cl 0.296(4) 0.6180(16) 0.6605(14) 0.0862(19) Uani 0.50 1 d PD A 1
Cl2A Cl 0.4547(5) 0.5248(3) 0.6310(7) 0.0908(14) Uani 0.50 1 d PD A 1
Cl3A Cl 0.4463(8) 0.5630(4) 0.9091(9) 0.167(4) Uani 0.50 1 d PD A 1
C23B C 0.438(2) 0.5882(4) 0.7609(9) 0.0598(15) Uani 0.50 1 d PD B 2
H23B H 0.5057 0.6135 0.7468 0.072 Uiso 0.50 1 calc PR B 2
Cl1B Cl 0.303(4) 0.6231(16) 0.6803(14) 0.0862(19) Uani 0.50 1 d PD B 2
Cl2B Cl 0.4447(9) 0.5199(4) 0.6799(9) 0.186(5) Uani 0.50 1 d PD B 2
Cl3B Cl 0.4540(5) 0.5787(3) 0.9427(7) 0.0751(12) Uani 0.50 1 d PD B 2
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 121.9(3) . . ?
O1 C1 N2 121.3(3) . . ?
N1 C1 N2 116.8(3) . . ?
N3 C2 N1 108.9(3) . . ?
N3 C2 H2A 109.9 . . ?
N1 C2 H2A 109.9 . . ?
N3 C2 H2B 109.9 . . ?
N1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 N3 107.9(3) . . ?
N2 C3 H3A 110.1 . . ?
N3 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
N3 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N1 C4 C5 115.1(3) . . ?
N1 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C10 C5 C6 118.5(3) . . ?
C10 C5 C4 122.8(3) . . ?
C6 C5 C4 118.7(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C11 122.2(3) . . ?
C7 C8 C11 119.9(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C5 C10 C9 120.8(3) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O2 C11 C8 120.6(3) . . ?
O2 C11 C12 119.2(3) . . ?
C8 C11 C12 120.2(3) . . ?
C17 C12 C13 118.6(3) . . ?
C17 C12 C11 122.4(4) . . ?
C13 C12 C11 119.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 117.7(3) . . ?
C16 C15 C18 123.3(3) . . ?
C14 C15 C18 119.1(3) . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N2 C18 C15 115.6(3) 3_666 . ?
N2 C18 H18A 108.4 3_666 . ?
C15 C18 H18A 108.4 . . ?
N2 C18 H18B 108.4 3_666 . ?
C15 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
N3 C19 C20 106.6(3) . . ?
N3 C19 C21 108.7(3) . . ?
C20 C19 C21 108.1(3) . . ?
N3 C19 C22 112.2(3) . . ?
C20 C19 C22 110.3(3) . . ?
C21 C19 C22 110.9(3) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C4 119.9(3) . . ?
C1 N1 C2 121.9(3) . . ?
C4 N1 C2 117.7(3) . . ?
C1 N2 C18 119.9(3) . 3_666 ?
C1 N2 C3 121.7(3) . . ?
C18 N2 C3 118.1(3) 3_666 . ?
C2 N3 C3 106.8(3) . . ?
C2 N3 C19 115.3(3) . . ?
C3 N3 C19 115.1(3) . . ?
Cl3A C23A Cl1A 111.2(5) . . ?
Cl3A C23A Cl2A 110.0(4) . . ?
Cl1A C23A Cl2A 109.6(4) . . ?
Cl3A C23A H23A 108.6 . . ?
Cl1A C23A H23A 108.7 . . ?
Cl2A C23A H23A 108.6 . . ?
Cl3B C23B Cl1B 111.6(5) . . ?
Cl3B C23B Cl2B 109.9(4) . . ?
Cl1B C23B Cl2B 109.6(4) . . ?
Cl3B C23B H23B 108.6 . . ?
Cl1B C23B H23B 108.6 . . ?
Cl2B C23B H23B 108.6 . . ?
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
C1 O1 1.241(4) . ?
C1 N1 1.350(4) . ?
C1 N2 1.358(4) . ?
C2 N3 1.451(4) . ?
C2 N1 1.463(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.458(4) . ?
C3 N3 1.458(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.451(4) . ?
C4 C5 1.506(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.380(4) . ?
C5 C6 1.388(4) . ?
C6 C7 1.368(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C8 C11 1.485(5) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O2 1.230(4) . ?
C11 C12 1.493(5) . ?
C12 C17 1.382(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 C18 1.507(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N2 1.447(4) 3_666 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N3 1.502(4) . ?
C19 C20 1.535(5) . ?
C19 C21 1.538(5) . ?
C19 C22 1.542(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N2 C18 1.447(4) 3_666 ?
C23A Cl3A 1.726(5) . ?
C23A Cl1A 1.732(5) . ?
C23A Cl2A 1.733(5) . ?
C23A H23A 1.0000 . ?
C23B Cl3B 1.725(5) . ?
C23B Cl1B 1.731(5) . ?
C23B Cl2B 1.732(5) . ?
C23B H23B 1.0000 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C10 -2.4(5) . . . . ?
N1 C4 C5 C6 176.4(3) . . . . ?
C10 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C6 C7 -179.0(3) . . . . ?
C5 C6 C7 C8 -1.3(6) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C6 C7 C8 C11 179.0(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C11 C8 C9 C10 -177.6(3) . . . . ?
C6 C5 C10 C9 1.5(5) . . . . ?
C4 C5 C10 C9 -179.7(3) . . . . ?
C8 C9 C10 C5 -1.3(5) . . . . ?
C9 C8 C11 O2 149.7(4) . . . . ?
C7 C8 C11 O2 -27.7(6) . . . . ?
C9 C8 C11 C12 -29.4(5) . . . . ?
C7 C8 C11 C12 153.1(4) . . . . ?
O2 C11 C12 C17 147.5(4) . . . . ?
C8 C11 C12 C17 -33.3(5) . . . . ?
O2 C11 C12 C13 -31.2(5) . . . . ?
C8 C11 C12 C13 148.0(4) . . . . ?
C17 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C13 C14 178.9(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 C18 179.8(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C18 C15 C16 C17 -179.3(3) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
C11 C12 C17 C16 -178.4(3) . . . . ?
C15 C16 C17 C12 -0.9(5) . . . . ?
C16 C15 C18 N2 0.5(5) . . . 3_666 ?
C14 C15 C18 N2 -179.7(3) . . . 3_666 ?
O1 C1 N1 C4 -0.9(5) . . . . ?
N2 C1 N1 C4 176.5(3) . . . . ?
O1 C1 N1 C2 171.5(3) . . . . ?
N2 C1 N1 C2 -11.1(4) . . . . ?
C5 C4 N1 C1 95.8(4) . . . . ?
C5 C4 N1 C2 -76.9(4) . . . . ?
N3 C2 N1 C1 -24.1(4) . . . . ?
N3 C2 N1 C4 148.5(3) . . . . ?
O1 C1 N2 C18 -1.2(5) . . . 3_666 ?
N1 C1 N2 C18 -178.6(3) . . . 3_666 ?
O1 C1 N2 C3 -174.5(3) . . . . ?
N1 C1 N2 C3 8.1(4) . . . . ?
N3 C3 N2 C1 29.5(4) . . . . ?
N3 C3 N2 C18 -143.9(3) . . . 3_666 ?
N1 C2 N3 C3 61.0(3) . . . . ?
N1 C2 N3 C19 -169.7(3) . . . . ?
N2 C3 N3 C2 -63.4(3) . . . . ?
N2 C3 N3 C19 167.1(3) . . . . ?
C20 C19 N3 C2 57.7(4) . . . . ?
C21 C19 N3 C2 173.9(3) . . . . ?
C22 C19 N3 C2 -63.1(4) . . . . ?
C20 C19 N3 C3 -177.2(3) . . . . ?
C21 C19 N3 C3 -60.9(4) . . . . ?
C22 C19 N3 C3 62.1(4) . . . . ?
