#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:34:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180227 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/13/7111340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111340
loop_
_publ_author_name
'Su, Cheng-Yong'
'Goforth, Andrea M.'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Assembly of large simple 1D and rare polycatenated 3D molecular ladders
 from T-shaped building blocks containing a new, long N,N?-bidentate
 ligand
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2158
_journal_page_last               2159
_journal_paper_doi               10.1039/b406126h
_journal_year                    2004
_chemical_formula_sum            'C66 H48 Cd2 N16 O12'
_chemical_formula_weight         1482.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.0690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6034(9)
_cell_length_b                   13.5413(8)
_cell_length_c                   15.8953(10)
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.984
_cell_measurement_theta_min      2.906
_cell_volume                     3016.8(3)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21894
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0496
_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)+(0.0458P)²+8.0327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                4837
_reflns_number_total             5315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406126hsup1.cif
_cod_data_source_block           cy21231s
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7111340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cd Cd 0.16258(2) 0.01671(2) 0.71555(2) 0.03597(12) Uani 1 1 d .
C1 C 0.1363(4) 0.2406(3) 0.6406(4) 0.0438(11) Uani 1 1 d .
H1 H 0.1346 0.2492 0.6991 0.053 Uiso 1 1 calc R
C2 C 0.1230(4) 0.3211(4) 0.5855(4) 0.0497(12) Uani 1 1 d .
H2 H 0.1131 0.3840 0.6063 0.060 Uiso 1 1 calc R
C3 C 0.1236(3) 0.3119(3) 0.4985(3) 0.0396(10) Uani 1 1 d .
C4 C 0.1392(3) 0.2180(3) 0.4727(3) 0.0420(11) Uani 1 1 d .
H4 H 0.1401 0.2072 0.4141 0.050 Uiso 1 1 calc R
C5 C 0.1534(3) 0.1413(3) 0.5338(3) 0.0427(11) Uani 1 1 d .
H5 H 0.1651 0.0777 0.5158 0.051 Uiso 1 1 calc R
C6 C 0.1137(4) 0.3999(3) 0.4410(4) 0.0467(12) Uani 1 1 d .
H6 H 0.1149 0.4627 0.4682 0.056 Uiso 1 1 calc R
C7 C 0.0944(3) 0.4864(3) 0.3083(3) 0.0386(10) Uani 1 1 d .
C8 C 0.0639(3) 0.5746(3) 0.3280(3) 0.0452(11) Uani 1 1 d .
H8 H 0.0440 0.5770 0.3765 0.054 Uiso 1 1 calc R
C9 C 0.0613(4) 0.6607(3) 0.2789(4) 0.0468(12) Uani 1 1 d .
H9 H 0.0424 0.7211 0.2961 0.056 Uiso 1 1 calc R
C10 C 0.0856(3) 0.6593(3) 0.2063(3) 0.0411(10) Uani 1 1 d .
H10 H 0.0847 0.7188 0.1742 0.049 Uiso 1 1 calc R
C11 C 0.1120(3) 0.5700(3) 0.1788(3) 0.0370(10) Uani 1 1 d .
C12 C 0.1171(3) 0.4817(3) 0.2302(3) 0.0380(10) Uani 1 1 d .
C13 C 0.1456(4) 0.3929(3) 0.2041(4) 0.0486(12) Uani 1 1 d .
H13 H 0.1497 0.3340 0.2381 0.058 Uiso 1 1 calc R
C14 C 0.1675(5) 0.3914(4) 0.1299(4) 0.0633(16) Uani 1 1 d .
H14 H 0.1873 0.3313 0.1130 0.076 Uiso 1 1 calc R
C15 C 0.1613(4) 0.4775(4) 0.0782(4) 0.0565(14) Uani 1 1 d .
H15 H 0.1766 0.4745 0.0266 0.068 Uiso 1 1 calc R
C16 C 0.1339(3) 0.5654(3) 0.1005(3) 0.0410(10) Uani 1 1 d .
C17 C 0.0999(4) 0.6528(4) -0.0350(4) 0.0489(12) Uani 1 1 d .
H17 H 0.0682 0.5950 -0.0677 0.059 Uiso 1 1 calc R
C18 C 0.1473(3) 0.9043(3) -0.1066(3) 0.0410(11) Uani 1 1 d .
H18 H 0.1659 0.9682 -0.0801 0.049 Uiso 1 1 calc R
C19 C 0.1364(3) 0.8314(3) -0.0512(3) 0.0403(10) Uani 1 1 d .
H19 H 0.1485 0.8450 0.0117 0.048 Uiso 1 1 calc R
C20 C 0.1075(3) 0.7382(3) -0.0889(3) 0.0422(11) Uani 1 1 d .
C21 C 0.0893(4) 0.7239(4) -0.1817(4) 0.0572(14) Uani 1 1 d .
H21 H 0.0678 0.6616 -0.2109 0.069 Uiso 1 1 calc R
C22 C 0.1029(4) 0.8014(4) -0.2309(4) 0.0511(13) Uani 1 1 d .
H22 H 0.0895 0.7903 -0.2944 0.061 Uiso 1 1 calc R
C23 C 0.1423(3) -0.1473(3) 0.5644(3) 0.0385(10) Uani 1 1 d .
H23 H 0.0768 -0.1369 0.5488 0.046 Uiso 1 1 calc R
C24 C 0.1661(3) -0.2207(3) 0.5178(3) 0.0395(10) Uani 1 1 d .
H24 H 0.1177 -0.2595 0.4712 0.047 Uiso 1 1 calc R
C25 C 0.2614(3) -0.2370(3) 0.5400(3) 0.0370(10) Uani 1 1 d .
C26 C 0.3280(3) -0.1759(3) 0.6049(3) 0.0423(11) Uani 1 1 d .
H26 H 0.3937 -0.1826 0.6197 0.051 Uiso 1 1 calc R
C27 C 0.2983(3) -0.1047(3) 0.6483(3) 0.0423(11) Uani 1 1 d .
H27 H 0.3451 -0.0634 0.6937 0.051 Uiso 1 1 calc R
C28 C 0.2912(3) -0.3171(3) 0.4963(3) 0.0400(10) Uani 1 1 d .
H28 H 0.2445 -0.3596 0.4524 0.048 Uiso 1 1 calc R
C29 C 0.4032(3) -0.4054(3) 0.4689(3) 0.0350(10) Uani 1 1 d .
C30 C 0.3533(3) -0.4203(4) 0.3752(3) 0.0469(12) Uani 1 1 d .
H30 H 0.2989 -0.3807 0.3398 0.056 Uiso 1 1 calc R
C31 C 0.4867(3) -0.4621(3) 0.5236(3) 0.0303(9) Uani 1 1 d .
C32 C 0.5411(3) -0.4482(3) 0.6206(3) 0.0390(10) Uani 1 1 d .
H32 H 0.5238 -0.3981 0.6521 0.047 Uiso 1 1 calc R
C33 C 0.6185(4) -0.5064(4) 0.6695(4) 0.0492(12) Uani 1 1 d .
H33 H 0.6540 -0.4970 0.7351 0.059 Uiso 1 1 calc R
N1 N 0.1518(3) 0.1499(3) 0.6171(3) 0.0359(8) Uani 1 1 d .
N2 N 0.1038(3) 0.3978(3) 0.3588(3) 0.0414(9) Uani 1 1 d .
N3 N 0.1345(3) 0.6542(3) 0.0541(3) 0.0409(9) Uani 1 1 d .
N4 N 0.1334(3) 0.8908(3) -0.1952(3) 0.0369(8) Uani 1 1 d .
N5 N 0.2064(3) -0.0909(3) 0.6296(3) 0.0367(8) Uani 1 1 d .
N6 N 0.3785(3) -0.3300(3) 0.5167(3) 0.0365(8) Uani 1 1 d .
N11 N -0.0313(3) 0.0511(3) 0.6550(3) 0.0509(11) Uani 1 1 d .
O11 O -0.0020(2) -0.0113(3) 0.6137(3) 0.0533(9) Uani 1 1 d .
O12 O 0.0305(3) 0.1003(2) 0.7210(3) 0.0526(9) Uani 1 1 d .
O13 O -0.1166(3) 0.0622(4) 0.6311(3) 0.0819(14) Uani 1 1 d .
N12 N 0.3408(3) 0.0788(3) 0.8633(3) 0.0467(10) Uani 1 1 d .
O14 O 0.3423(3) 0.0537(4) 0.7914(3) 0.0833(14) Uani 1 1 d .
O15 O 0.2608(3) 0.0814(3) 0.8632(3) 0.0715(12) Uani 1 1 d .
O16 O 0.4145(3) 0.0974(3) 0.9338(3) 0.0719(11) 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'
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'
Cd Cd -0.8075 1.2024 '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
N5 Cd O15 126.84(14) . .
N5 Cd N1 92.49(12) . .
O15 Cd N1 101.85(14) . .
N5 Cd O12 144.11(14) . .
O15 Cd O12 88.92(15) . .
N1 Cd O12 81.38(11) . .
N5 Cd N4 94.84(12) . 1_546
O15 Cd N4 83.27(14) . 1_546
N1 Cd N4 165.91(12) . 1_546
O12 Cd N4 85.64(11) . 1_546
N5 Cd O11 90.51(13) . .
O15 Cd O11 140.81(13) . .
N1 Cd O11 85.96(12) . .
O12 Cd O11 53.93(13) . .
N4 Cd O11 81.97(12) 1_546 .
N5 Cd O14 81.62(14) . .
O15 Cd O14 49.95(13) . .
N1 Cd O14 84.64(15) . .
O12 Cd O14 132.26(15) . .
N4 Cd O14 108.31(15) 1_546 .
O11 Cd O14 167.45(13) . .
N1 C1 C2 123.6(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.2(4) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 117.0(4) . .
C4 C3 C6 122.9(4) . .
C2 C3 C6 120.0(4) . .
C5 C4 C3 118.6(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 124.5(4) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N2 C6 C3 124.4(4) . .
N2 C6 H6 117.8 . .
C3 C6 H6 117.8 . .
C8 C7 N2 124.6(4) . .
C8 C7 C12 118.7(4) . .
N2 C7 C12 116.7(4) . .
C7 C8 C9 121.8(4) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.2(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C16 121.5(4) . .
C10 C11 C12 119.4(4) . .
C16 C11 C12 119.0(4) . .
C13 C12 C11 119.5(4) . .
C13 C12 C7 121.6(4) . .
C11 C12 C7 118.9(4) . .
C14 C13 C12 120.0(4) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.9(5) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 121.4(5) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 N3 122.2(4) . .
C15 C16 C11 119.2(4) . .
N3 C16 C11 118.4(4) . .
N3 C17 C20 122.1(5) . .
N3 C17 H17 118.9 . .
C20 C17 H17 118.9 . .
N4 C18 C19 124.3(4) . .
N4 C18 H18 117.9 . .
C19 C18 H18 117.9 . .
C18 C19 C20 118.9(4) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C19 C20 C21 117.6(4) . .
C19 C20 C17 123.9(4) . .
C21 C20 C17 118.5(4) . .
C22 C21 C20 119.1(5) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
N4 C22 C21 124.4(5) . .
N4 C22 H22 117.8 . .
C21 C22 H22 117.8 . .
N5 C23 C24 123.1(4) . .
N5 C23 H23 118.4 . .
C24 C23 H23 118.4 . .
C23 C24 C25 119.2(4) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 117.9(4) . .
C26 C25 C28 120.5(4) . .
C24 C25 C28 121.6(4) . .
C25 C26 C27 119.2(4) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
N5 C27 C26 123.2(4) . .
N5 C27 H27 118.4 . .
C26 C27 H27 118.4 . .
N6 C28 C25 120.6(4) . .
N6 C28 H28 119.7 . .
C25 C28 H28 119.7 . .
C30 C29 N6 122.2(4) . .
C30 C29 C31 121.1(4) . .
N6 C29 C31 116.6(4) . .
C29 C30 C33 120.3(4) . 3_646
C29 C30 H30 119.8 . .
C33 C30 H30 119.8 3_646 .
C32 C31 C29 122.9(4) . .
C32 C31 C31 119.6(5) . 3_646
C29 C31 C31 117.4(5) . 3_646
C33 C32 C31 120.3(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C30 121.2(5) . 3_646
C32 C33 H33 119.4 . .
C30 C33 H33 119.4 3_646 .
C1 N1 C5 116.1(4) . .
C1 N1 Cd 119.3(3) . .
C5 N1 Cd 124.4(3) . .
C6 N2 C7 120.6(4) . .
C17 N3 C16 118.1(4) . .
C22 N4 C18 115.7(4) . .
C22 N4 Cd 121.5(3) . 1_564
C18 N4 Cd 122.8(3) . 1_564
C23 N5 C27 117.3(4) . .
C23 N5 Cd 120.9(3) . .
C27 N5 Cd 121.6(3) . .
C28 N6 C29 118.5(4) . .
O13 N11 O12 121.5(5) . .
O13 N11 O11 120.7(5) . .
O12 N11 O11 117.7(4) . .
N11 O11 Cd 93.9(3) . .
N11 O12 Cd 94.3(3) . .
O14 N12 O16 121.6(5) . .
O14 N12 O15 116.3(4) . .
O16 N12 O15 122.0(4) . .
N12 O14 Cd 91.6(3) . .
N12 O15 Cd 101.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N5 2.296(3) .
Cd O15 2.338(4) .
Cd N1 2.345(4) .
Cd O12 2.386(3) .
Cd N4 2.386(4) 1_546
Cd O11 2.389(4) .
Cd O14 2.568(5) .
C1 N1 1.338(6) .
C1 C2 1.355(7) .
C1 H1 0.9500 .
C2 C3 1.393(7) .
C2 H2 0.9500 .
C3 C4 1.389(6) .
C3 C6 1.469(6) .
C4 C5 1.373(6) .
C4 H4 0.9500 .
C5 N1 1.339(6) .
C5 H5 0.9500 .
C6 N2 1.247(6) .
C6 H6 0.9500 .
C7 C8 1.372(6) .
C7 N2 1.415(6) .
C7 C12 1.434(6) .
C8 C9 1.395(7) .
C8 H8 0.9500 .
C9 C10 1.364(6) .
C9 H9 0.9500 .
C10 C11 1.407(6) .
C10 H10 0.9500 .
C11 C16 1.428(6) .
C11 C12 1.431(6) .
C12 C13 1.406(6) .
C13 C14 1.364(7) .
C13 H13 0.9500 .
C14 C15 1.406(7) .
C14 H14 0.9500 .
C15 C16 1.362(7) .
C15 H15 0.9500 .
C16 N3 1.413(6) .
C17 N3 1.276(6) .
C17 C20 1.474(7) .
C17 H17 0.9500 .
C18 N4 1.340(6) .
C18 C19 1.382(6) .
C18 H18 0.9500 .
C19 C20 1.385(7) .
C19 H19 0.9500 .
C20 C21 1.387(7) .
C21 C22 1.380(7) .
C21 H21 0.9500 .
C22 N4 1.332(6) .
C22 H22 0.9500 .
C23 N5 1.322(6) .
C23 C24 1.385(6) .
C23 H23 0.9500 .
C24 C25 1.387(6) .
C24 H24 0.9500 .
C25 C26 1.374(7) .
C25 C28 1.469(6) .
C26 C27 1.379(6) .
C26 H26 0.9500 .
C27 N5 1.344(6) .
C27 H27 0.9500 .
C28 N6 1.266(6) .
C28 H28 0.9500 .
C29 C30 1.359(6) .
C29 N6 1.423(5) .
C29 C31 1.431(6) .
C30 C33 1.400(6) 3_646
C30 H30 0.9500 .
C31 C32 1.408(6) .
C31 C31 1.436(8) 3_646
C32 C33 1.364(7) .
C32 H32 0.9500 .
C33 C30 1.400(6) 3_646
C33 H33 0.9500 .
N4 Cd 2.386(4) 1_564
N11 O13 1.223(5) .
N11 O12 1.260(6) .
N11 O11 1.270(6) .
N12 O14 1.202(5) .
N12 O16 1.229(5) .
N12 O15 1.248(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
N1 C1 C2 C3 0.9(8) . .
C1 C2 C3 C4 -0.6(7) . .
C1 C2 C3 C6 -177.1(5) . .
C2 C3 C4 C5 -0.4(7) . .
C6 C3 C4 C5 176.1(5) . .
C3 C4 C5 N1 1.1(7) . .
C4 C3 C6 N2 11.3(8) . .
C2 C3 C6 N2 -172.4(5) . .
N2 C7 C8 C9 176.3(5) . .
C12 C7 C8 C9 -4.9(7) . .
C7 C8 C9 C10 2.7(8) . .
C8 C9 C10 C11 1.2(7) . .
C9 C10 C11 C16 177.3(5) . .
C9 C10 C11 C12 -2.8(7) . .
C10 C11 C12 C13 -178.5(4) . .
C16 C11 C12 C13 1.4(7) . .
C10 C11 C12 C7 0.5(6) . .
C16 C11 C12 C7 -179.5(4) . .
C8 C7 C12 C13 -177.8(5) . .
N2 C7 C12 C13 1.1(7) . .
C8 C7 C12 C11 3.2(7) . .
N2 C7 C12 C11 -177.9(4) . .
C11 C12 C13 C14 -0.4(8) . .
C7 C12 C13 C14 -179.4(5) . .
C12 C13 C14 C15 -0.5(9) . .
C13 C14 C15 C16 0.4(10) . .
C14 C15 C16 N3 174.9(5) . .
C14 C15 C16 C11 0.7(8) . .
C10 C11 C16 C15 178.4(5) . .
C12 C11 C16 C15 -1.6(7) . .
C10 C11 C16 N3 3.9(7) . .
C12 C11 C16 N3 -176.0(4) . .
N4 C18 C19 C20 -1.3(7) . .
C18 C19 C20 C21 -1.2(7) . .
C18 C19 C20 C17 175.5(4) . .
N3 C17 C20 C19 -11.9(8) . .
N3 C17 C20 C21 164.7(5) . .
C19 C20 C21 C22 1.5(8) . .
C17 C20 C21 C22 -175.3(5) . .
C20 C21 C22 N4 0.5(9) . .
N5 C23 C24 C25 0.2(7) . .
C23 C24 C25 C26 -2.8(6) . .
C23 C24 C25 C28 176.9(4) . .
C24 C25 C26 C27 3.1(7) . .
C28 C25 C26 C27 -176.6(4) . .
C25 C26 C27 N5 -0.8(7) . .
C26 C25 C28 N6 -1.2(7) . .
C24 C25 C28 N6 179.1(4) . .
N6 C29 C30 C33 178.4(4) . 3_646
C31 C29 C30 C33 1.5(7) . 3_646
C30 C29 C31 C32 179.3(4) . .
N6 C29 C31 C32 2.3(6) . .
C30 C29 C31 C31 -2.5(7) . 3_646
N6 C29 C31 C31 -179.5(4) . 3_646
C29 C31 C32 C33 178.2(4) . .
C31 C31 C32 C33 0.0(7) 3_646 .
C31 C32 C33 C30 1.1(8) . 3_646
C2 C1 N1 C5 -0.2(7) . .
C2 C1 N1 Cd -175.6(4) . .
C4 C5 N1 C1 -0.8(7) . .
C4 C5 N1 Cd 174.4(4) . .
N5 Cd N1 C1 -173.3(3) . .
O15 Cd N1 C1 -44.8(4) . .
O12 Cd N1 C1 42.3(3) . .
N4 Cd N1 C1 65.3(7) 1_546 .
O11 Cd N1 C1 96.4(3) . .
O14 Cd N1 C1 -91.9(3) . .
N5 Cd N1 C5 11.7(4) . .
O15 Cd N1 C5 140.2(4) . .
O12 Cd N1 C5 -132.7(4) . .
N4 Cd N1 C5 -109.6(6) 1_546 .
O11 Cd N1 C5 -78.6(4) . .
O14 Cd N1 C5 93.1(4) . .
C3 C6 N2 C7 179.8(4) . .
C8 C7 N2 C6 -22.7(7) . .
C12 C7 N2 C6 158.5(5) . .
C20 C17 N3 C16 -172.6(4) . .
C15 C16 N3 C17 45.4(7) . .
C11 C16 N3 C17 -140.3(5) . .
C21 C22 N4 C18 -2.8(8) . .
C21 C22 N4 Cd 176.6(4) . 1_564
C19 C18 N4 C22 3.2(7) . .
C19 C18 N4 Cd -176.1(3) . 1_564
C24 C23 N5 C27 2.2(6) . .
C24 C23 N5 Cd -172.8(3) . .
C26 C27 N5 C23 -1.9(7) . .
C26 C27 N5 Cd 173.0(3) . .
O15 Cd N5 C23 157.1(3) . .
N1 Cd N5 C23 -96.1(3) . .
O12 Cd N5 C23 -17.4(4) . .
N4 Cd N5 C23 71.9(3) 1_546 .
O11 Cd N5 C23 -10.1(3) . .
O14 Cd N5 C23 179.7(3) . .
O15 Cd N5 C27 -17.6(4) . .
N1 Cd N5 C27 89.2(3) . .
O12 Cd N5 C27 167.9(3) . .
N4 Cd N5 C27 -102.8(3) 1_546 .
O11 Cd N5 C27 175.2(3) . .
O14 Cd N5 C27 5.0(3) . .
C25 C28 N6 C29 -176.8(4) . .
C30 C29 N6 C28 42.6(6) . .
C31 C29 N6 C28 -140.4(4) . .
O13 N11 O11 Cd -176.2(4) . .
O12 N11 O11 Cd 3.6(4) . .
N5 Cd O11 N11 -176.8(3) . .
O15 Cd O11 N11 19.5(4) . .
N1 Cd O11 N11 -84.3(3) . .
O12 Cd O11 N11 -2.1(2) . .
N4 Cd O11 N11 88.4(3) 1_546 .
O14 Cd O11 N11 -125.9(6) . .
O13 N11 O12 Cd 176.2(4) . .
O11 N11 O12 Cd -3.6(4) . .
N5 Cd O12 N11 11.1(4) . .
O15 Cd O12 N11 -164.5(3) . .
N1 Cd O12 N11 93.3(3) . .
N4 Cd O12 N11 -81.2(3) 1_546 .
O11 Cd O12 N11 2.1(2) . .
O14 Cd O12 N11 168.0(2) . .
O16 N12 O14 Cd 172.8(4) . .
O15 N12 O14 Cd -4.7(5) . .
N5 Cd O14 N12 -153.3(4) . .
O15 Cd O14 N12 3.0(3) . .
N1 Cd O14 N12 113.3(3) . .
O12 Cd O14 N12 40.1(4) . .
N4 Cd O14 N12 -61.0(4) 1_546 .
O11 Cd O14 N12 155.0(5) . .
O14 N12 O15 Cd 5.3(5) . .
O16 N12 O15 Cd -172.2(4) . .
N5 Cd O15 N12 26.9(4) . .
N1 Cd O15 N12 -75.4(3) . .
O12 Cd O15 N12 -156.3(3) . .
N4 Cd O15 N12 117.9(3) 1_546 .
O11 Cd O15 N12 -173.6(3) . .
O14 Cd O15 N12 -2.9(3) . .
