#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503740.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_4503740
loop_
_publ_author_name
'Shi, Qian'
'Sun, Yunti'
'Sheng, Lizi'
'Ma, Kefang'
'Hu, Maolin'
'Hu, Xingen'
'Huang, Shaoming'
_publ_section_title
;
 Anion-Dependent Crystallization of Four Supramolecular Cadmium Complexes:
 Structures and Property Studies
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3401
_journal_paper_doi               10.1021/cg8003504
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C43 H30 Cd N4 O6'
_chemical_formula_sum            'C43 H30 Cd N4 O6'
_chemical_formula_weight         811.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   9.3082(5)
_cell_length_b                   14.1780(7)
_cell_length_c                   26.0421(13)
_cell_measurement_reflns_used    15024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      1.56
_cell_volume                     3436.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ scans, and ω 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18343
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+0.9133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                5980
_reflns_number_total             6191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg80035044.cif
_cod_data_source_block           Cd(pamoic)(bipy)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4503740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Cd1 Cd 0.99239(3) 0.841797(14) 0.679594(8) 0.03455(8) Uani 1 1 d .
O1 O 0.8767(3) 0.9418(3) 0.73501(11) 0.0710(9) Uani 1 1 d .
O2 O 0.8278(4) 0.7996(3) 0.76376(13) 0.0749(10) Uani 1 1 d .
O3 O 0.7286(4) 0.77891(19) 0.85367(11) 0.0594(7) Uani 1 1 d .
H3 H 0.7741 0.7659 0.8277 0.089 Uiso 1 1 calc R
O4 O 0.4983(3) 0.93755(17) 1.03485(8) 0.0507(5) Uani 1 1 d .
H4 H 0.4753 0.9713 1.0591 0.076 Uiso 1 1 calc R
O5 O 0.5298(3) 1.03573(18) 1.11563(9) 0.0513(7) Uani 1 1 d .
O6 O 0.7295(4) 1.1153(2) 1.12592(11) 0.0644(8) Uani 1 1 d .
N1 N 0.9242(3) 0.68568(19) 0.65808(11) 0.0431(7) Uani 1 1 d .
N2 N 1.1346(3) 0.7809(2) 0.60841(12) 0.0445(7) Uani 1 1 d .
N3 N 1.1494(3) 0.7643(2) 0.74400(12) 0.0426(7) Uani 1 1 d .
N4 N 1.2084(3) 0.9359(2) 0.69959(11) 0.0422(7) Uani 1 1 d .
C1 C 0.8206(4) 0.8878(4) 0.76710(16) 0.0565(11) Uani 1 1 d .
C2 C 0.7363(4) 0.9289(3) 0.81068(13) 0.0426(8) Uani 1 1 d .
C3 C 0.6965(4) 0.8723(2) 0.85362(13) 0.0409(8) Uani 1 1 d .
C4 C 0.6264(3) 0.9097(2) 0.89561(13) 0.0374(7) Uani 1 1 d .
C5 C 0.5743(4) 1.0051(2) 0.89163(12) 0.0390(8) Uani 1 1 d .
C6 C 0.4817(4) 1.0464(2) 0.92814(13) 0.0482(8) Uani 1 1 d .
H6 H 0.4545 1.0117 0.9568 0.058 Uiso 1 1 calc R
C7 C 0.4313(5) 1.1357(3) 0.92242(17) 0.0588(11) Uani 1 1 d .
H7 H 0.3700 1.1604 0.9472 0.071 Uiso 1 1 calc R
C8 C 0.4692(5) 1.1917(3) 0.88010(17) 0.0618(12) Uani 1 1 d .
H8 H 0.4343 1.2528 0.8768 0.074 Uiso 1 1 calc R
C9 C 0.5573(4) 1.1548(3) 0.84428(16) 0.0545(9) Uani 1 1 d .
H9 H 0.5843 1.1918 0.8164 0.065 Uiso 1 1 calc R
C10 C 0.6101(4) 1.0611(3) 0.84795(14) 0.0429(8) Uani 1 1 d .
C11 C 0.6964(4) 1.0205(3) 0.80971(13) 0.0468(9) Uani 1 1 d .
H11 H 0.7274 1.0581 0.7826 0.056 Uiso 1 1 calc R
C12 C 0.6093(4) 0.8533(2) 0.94503(13) 0.0403(8) Uani 1 1 d .
H12A H 0.6346 0.7880 0.9386 0.048 Uiso 1 1 calc R
H12B H 0.5096 0.8552 0.9558 0.048 Uiso 1 1 calc R
C13 C 0.7038(4) 0.8921(2) 0.98800(12) 0.0352(7) Uani 1 1 d .
C14 C 0.6428(4) 0.9393(2) 1.02908(13) 0.0367(8) Uani 1 1 d .
C15 C 0.7299(4) 0.9925(2) 1.06407(12) 0.0366(8) Uani 1 1 d .
C16 C 0.8749(4) 0.9891(2) 1.05989(13) 0.0389(8) Uani 1 1 d .
H16 H 0.9306 1.0256 1.0819 0.047 Uiso 1 1 calc R
C17 C 0.9431(4) 0.9323(2) 1.02327(13) 0.0373(8) Uani 1 1 d .
C18 C 1.0941(4) 0.9219(3) 1.02159(17) 0.0501(10) Uani 1 1 d .
H18 H 1.1504 0.9550 1.0450 0.060 Uiso 1 1 calc R
C19 C 1.1590(4) 0.8650(3) 0.98682(17) 0.0524(11) Uani 1 1 d .
H19 H 1.2585 0.8593 0.9860 0.063 Uiso 1 1 calc R
C20 C 1.0727(5) 0.8148(3) 0.95205(17) 0.0497(11) Uani 1 1 d .
H20 H 1.1165 0.7741 0.9288 0.060 Uiso 1 1 calc R
C21 C 0.9289(4) 0.8236(3) 0.95128(15) 0.0435(9) Uani 1 1 d .
H21 H 0.8759 0.7904 0.9270 0.052 Uiso 1 1 calc R
C22 C 0.8565(4) 0.8828(2) 0.98684(14) 0.0364(8) Uani 1 1 d .
C23 C 0.6601(4) 1.0526(2) 1.10466(13) 0.0423(9) Uani 1 1 d .
C24 C 0.8232(4) 0.6399(3) 0.68380(15) 0.0507(9) Uani 1 1 d .
H24 H 0.7693 0.6730 0.7079 0.061 Uiso 1 1 calc R
C25 C 0.7942(5) 0.5454(3) 0.67656(17) 0.0610(11) Uani 1 1 d .
H25 H 0.7216 0.5157 0.6950 0.073 Uiso 1 1 calc R
C26 C 0.8745(6) 0.4967(3) 0.64178(18) 0.0726(14) Uani 1 1 d .
H26 H 0.8590 0.4326 0.6366 0.087 Uiso 1 1 calc R
C27 C 0.9789(6) 0.5438(2) 0.61446(16) 0.0645(12) Uani 1 1 d .
H27 H 1.0352 0.5115 0.5908 0.077 Uiso 1 1 calc R
C28 C 0.9996(5) 0.6385(2) 0.62231(12) 0.0453(8) Uani 1 1 d .
C29 C 1.1070(4) 0.6938(2) 0.59157(14) 0.0417(8) Uani 1 1 d .
C30 C 1.1689(5) 0.6573(3) 0.54758(15) 0.0567(10) Uani 1 1 d .
H30 H 1.1464 0.5967 0.5365 0.068 Uiso 1 1 calc R
C31 C 1.2653(5) 0.7128(3) 0.52040(16) 0.0622(12) Uani 1 1 d .
H31 H 1.3100 0.6897 0.4910 0.075 Uiso 1 1 calc R
C32 C 1.2931(5) 0.8016(3) 0.53748(16) 0.0598(11) Uani 1 1 d .
H32 H 1.3562 0.8405 0.5197 0.072 Uiso 1 1 calc R
C33 C 1.2274(4) 0.8328(3) 0.58110(15) 0.0542(10) Uani 1 1 d .
H33 H 1.2480 0.8935 0.5925 0.065 Uiso 1 1 calc R
C34 C 1.1071(5) 0.6929(3) 0.77368(16) 0.0548(10) Uani 1 1 d .
H34 H 1.0247 0.6602 0.7642 0.066 Uiso 1 1 calc R
C35 C 1.1771(5) 0.6647(3) 0.81718(17) 0.0598(10) Uani 1 1 d .
H35 H 1.1426 0.6148 0.8368 0.072 Uiso 1 1 calc R
C36 C 1.2991(5) 0.7118(3) 0.83108(17) 0.0648(12) Uani 1 1 d .
H36 H 1.3483 0.6951 0.8608 0.078 Uiso 1 1 calc R
C37 C 1.3487(4) 0.7847(3) 0.80030(16) 0.0560(10) Uani 1 1 d .
H37 H 1.4329 0.8167 0.8085 0.067 Uiso 1 1 calc R
C38 C 1.2699(4) 0.8090(2) 0.75680(14) 0.0413(8) Uani 1 1 d .
C39 C 1.3142(4) 0.8894(3) 0.72369(13) 0.0409(8) Uani 1 1 d .
C40 C 1.4566(4) 0.9173(3) 0.71977(16) 0.0574(10) Uani 1 1 d .
H40 H 1.5292 0.8815 0.7346 0.069 Uiso 1 1 calc R
C41 C 1.4889(5) 0.9987(3) 0.69358(16) 0.0665(11) Uani 1 1 d .
H41 H 1.5837 1.0185 0.6901 0.080 Uiso 1 1 calc R
C42 C 1.3787(5) 1.0503(3) 0.67265(17) 0.0585(11) Uani 1 1 d .
H42 H 1.3970 1.1078 0.6567 0.070 Uiso 1 1 calc R
C43 C 1.2422(4) 1.0161(3) 0.67565(15) 0.0490(9) Uani 1 1 d .
H43 H 1.1687 1.0504 0.6602 0.059 Uiso 1 1 calc R
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
O1 Cd1 N1 126.92(12) . .
O1 Cd1 O5 87.11(10) . 2_674
N1 Cd1 O5 119.05(9) . 2_674
O1 Cd1 N2 162.53(12) . .
N1 Cd1 N2 68.56(10) . .
O5 Cd1 N2 77.09(9) 2_674 .
O1 Cd1 N4 85.16(11) . .
N1 Cd1 N4 140.61(10) . .
O5 Cd1 N4 80.01(9) 2_674 .
N2 Cd1 N4 84.81(10) . .
O1 Cd1 N3 97.18(11) . .
N1 Cd1 N3 84.48(10) . .
O5 Cd1 N3 146.63(10) 2_674 .
N2 Cd1 N3 92.14(10) . .
N4 Cd1 N3 67.49(10) . .
O1 Cd1 O6 79.52(11) . 2_674
N1 Cd1 O6 82.96(10) . 2_674
O5 Cd1 O6 52.06(9) 2_674 2_674
N2 Cd1 O6 96.14(10) . 2_674
N4 Cd1 O6 129.93(9) . 2_674
N3 Cd1 O6 161.25(10) . 2_674
C1 O1 Cd1 103.9(3) . .
C3 O3 H3 109.5 . .
C14 O4 H4 109.5 . .
C23 O5 Cd1 95.8(2) . 2_675
C23 O6 Cd1 89.6(2) . 2_675
C24 N1 C28 118.5(3) . .
C24 N1 Cd1 121.9(2) . .
C28 N1 Cd1 119.3(2) . .
C29 N2 C33 117.3(3) . .
C29 N2 Cd1 118.2(2) . .
C33 N2 Cd1 124.0(2) . .
C38 N3 C34 117.7(3) . .
C38 N3 Cd1 117.0(2) . .
C34 N3 Cd1 123.7(3) . .
C43 N4 C39 117.7(3) . .
C43 N4 Cd1 123.7(2) . .
C39 N4 Cd1 115.6(2) . .
O1 C1 O2 122.8(4) . .
O1 C1 C2 119.2(4) . .
O2 C1 C2 117.9(4) . .
C11 C2 C3 119.0(3) . .
C11 C2 C1 120.2(4) . .
C3 C2 C1 120.8(4) . .
O3 C3 C4 118.6(3) . .
O3 C3 C2 119.5(3) . .
C4 C3 C2 121.9(3) . .
C3 C4 C5 117.6(3) . .
C3 C4 C12 121.1(3) . .
C5 C4 C12 121.2(3) . .
C6 C5 C10 116.7(3) . .
C6 C5 C4 123.2(3) . .
C10 C5 C4 120.1(3) . .
C7 C6 C5 121.6(4) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 121.7(4) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C7 118.6(4) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 121.8(4) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 C9 122.3(4) . .
C11 C10 C5 118.1(3) . .
C9 C10 C5 119.6(3) . .
C2 C11 C10 122.6(4) . .
C2 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C4 C12 C13 111.7(3) . .
C4 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C4 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C14 C13 C22 118.0(3) . .
C14 C13 C12 120.3(3) . .
C22 C13 C12 121.7(3) . .
O4 C14 C13 119.0(3) . .
O4 C14 C15 120.0(3) . .
C13 C14 C15 120.9(3) . .
C16 C15 C14 119.6(3) . .
C16 C15 C23 120.4(3) . .
C14 C15 C23 120.0(3) . .
C15 C16 C17 121.7(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 122.1(4) . .
C16 C17 C22 118.6(3) . .
C18 C17 C22 119.3(4) . .
C19 C18 C17 121.7(4) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 118.6(4) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C21 C20 C19 122.1(4) . .
C21 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C20 C21 C22 121.2(4) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C13 122.8(4) . .
C21 C22 C17 117.1(3) . .
C13 C22 C17 120.1(3) . .
O6 C23 O5 122.5(3) . .
O6 C23 C15 119.9(4) . .
O5 C23 C15 117.6(3) . .
N1 C24 C25 123.1(4) . .
N1 C24 H24 118.5 . .
C25 C24 H24 118.5 . .
C26 C25 C24 118.4(4) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 C27 119.0(4) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C28 C27 C26 119.8(4) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
N1 C28 C27 121.1(4) . .
N1 C28 C29 117.2(3) . .
C27 C28 C29 121.7(4) . .
N2 C29 C30 122.5(4) . .
N2 C29 C28 115.9(3) . .
C30 C29 C28 121.6(3) . .
C29 C30 C31 118.7(4) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C32 C31 C30 118.8(4) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C33 119.2(4) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
N2 C33 C32 123.5(4) . .
N2 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
N3 C34 C35 124.2(4) . .
N3 C34 H34 117.9 . .
C35 C34 H34 117.9 . .
C36 C35 C34 118.3(4) . .
C36 C35 H35 120.9 . .
C34 C35 H35 120.9 . .
C35 C36 C37 119.2(4) . .
C35 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C36 C37 C38 118.6(4) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
N3 C38 C37 122.0(4) . .
N3 C38 C39 117.0(3) . .
C37 C38 C39 121.0(4) . .
N4 C39 C40 121.8(4) . .
N4 C39 C38 116.4(3) . .
C40 C39 C38 121.7(3) . .
C41 C40 C39 119.0(4) . .
C41 C40 H40 120.5 . .
C39 C40 H40 120.5 . .
C42 C41 C40 118.8(4) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C43 C42 C41 119.0(4) . .
C43 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
N4 C43 C42 123.4(4) . .
N4 C43 H43 118.3 . .
C42 C43 H43 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.292(3) .
Cd1 N1 2.370(3) .
Cd1 O5 2.415(2) 2_674
Cd1 N2 2.436(3) .
Cd1 N4 2.468(3) .
Cd1 N3 2.481(3) .
Cd1 O6 2.567(3) 2_674
O1 C1 1.247(6) .
O2 C1 1.255(6) .
O3 C3 1.357(4) .
O3 H3 0.8200 .
O4 C14 1.354(4) .
O4 H4 0.8200 .
O5 C23 1.269(5) .
O5 Cd1 2.415(2) 2_675
O6 C23 1.230(5) .
O6 Cd1 2.567(3) 2_675
N1 C24 1.325(5) .
N1 C28 1.344(5) .
N2 C29 1.335(5) .
N2 C33 1.339(5) .
N3 C38 1.331(5) .
N3 C34 1.333(5) .
N4 C43 1.334(4) .
N4 C39 1.341(4) .
C1 C2 1.498(5) .
C2 C11 1.351(5) .
C2 C3 1.426(5) .
C3 C4 1.379(5) .
C4 C5 1.440(5) .
C4 C12 1.523(5) .
C5 C6 1.411(5) .
C5 C10 1.427(5) .
C6 C7 1.358(5) .
C6 H6 0.9300 .
C7 C8 1.403(6) .
C7 H7 0.9300 .
C8 C9 1.347(6) .
C8 H8 0.9300 .
C9 C10 1.420(5) .
C9 H9 0.9300 .
C10 C11 1.403(5) .
C11 H11 0.9300 .
C12 C13 1.526(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.384(5) .
C13 C22 1.428(5) .
C14 C15 1.434(5) .
C15 C16 1.355(5) .
C15 C23 1.505(5) .
C16 C17 1.401(5) .
C16 H16 0.9300 .
C17 C18 1.415(5) .
C17 C22 1.429(5) .
C18 C19 1.354(6) .
C18 H18 0.9300 .
C19 C20 1.404(6) .
C19 H19 0.9300 .
C20 C21 1.345(5) .
C20 H20 0.9300 .
C21 C22 1.420(5) .
C21 H21 0.9300 .
C24 C25 1.379(5) .
C24 H24 0.9300 .
C25 C26 1.362(7) .
C25 H25 0.9300 .
C26 C27 1.377(7) .
C26 H26 0.9300 .
C27 C28 1.372(5) .
C27 H27 0.9300 .
C28 C29 1.501(5) .
C29 C30 1.383(5) .
C30 C31 1.388(6) .
C30 H30 0.9300 .
C31 C32 1.360(6) .
C31 H31 0.9300 .
C32 C33 1.364(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.367(6) .
C34 H34 0.9300 .
C35 C36 1.366(6) .
C35 H35 0.9300 .
C36 C37 1.388(6) .
C36 H36 0.9300 .
C37 C38 1.393(5) .
C37 H37 0.9300 .
C38 C39 1.488(5) .
C39 C40 1.387(5) .
C40 C41 1.374(6) .
C40 H40 0.9300 .
C41 C42 1.373(6) .
C41 H41 0.9300 .
C42 C43 1.363(5) .
C42 H42 0.9300 .
C43 H43 0.9300 .
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
N1 Cd1 O1 C1 30.3(3) .
O5 Cd1 O1 C1 155.1(3) 2_674
N2 Cd1 O1 C1 -179.9(3) .
N4 Cd1 O1 C1 -124.7(3) .
N3 Cd1 O1 C1 -58.2(3) .
O6 Cd1 O1 C1 103.2(3) 2_674
O1 Cd1 N1 C24 -11.0(3) .
O5 Cd1 N1 C24 -121.2(3) 2_674
N2 Cd1 N1 C24 178.4(3) .
N4 Cd1 N1 C24 127.5(3) .
N3 Cd1 N1 C24 83.9(3) .
O6 Cd1 N1 C24 -82.2(3) 2_674
O1 Cd1 N1 C28 176.0(2) .
O5 Cd1 N1 C28 65.8(3) 2_674
N2 Cd1 N1 C28 5.3(2) .
N4 Cd1 N1 C28 -45.5(3) .
N3 Cd1 N1 C28 -89.2(3) .
O6 Cd1 N1 C28 104.8(3) 2_674
O1 Cd1 N2 C29 -153.6(3) .
N1 Cd1 N2 C29 0.8(2) .
O5 Cd1 N2 C29 -127.9(3) 2_674
N4 Cd1 N2 C29 151.2(3) .
N3 Cd1 N2 C29 84.0(3) .
O6 Cd1 N2 C29 -79.1(3) 2_674
O1 Cd1 N2 C33 18.2(6) .
N1 Cd1 N2 C33 172.6(3) .
O5 Cd1 N2 C33 43.9(3) 2_674
N4 Cd1 N2 C33 -37.0(3) .
N3 Cd1 N2 C33 -104.1(3) .
O6 Cd1 N2 C33 92.7(3) 2_674
O1 Cd1 N3 C38 -82.7(3) .
N1 Cd1 N3 C38 150.7(3) .
O5 Cd1 N3 C38 13.0(4) 2_674
N2 Cd1 N3 C38 82.5(3) .
N4 Cd1 N3 C38 -1.0(2) .
O6 Cd1 N3 C38 -161.2(3) 2_674
O1 Cd1 N3 C34 82.8(3) .
N1 Cd1 N3 C34 -43.8(3) .
O5 Cd1 N3 C34 178.4(3) 2_674
N2 Cd1 N3 C34 -112.0(3) .
N4 Cd1 N3 C34 164.5(3) .
O6 Cd1 N3 C34 4.3(5) 2_674
O1 Cd1 N4 C43 -84.8(3) .
N1 Cd1 N4 C43 127.3(3) .
O5 Cd1 N4 C43 3.1(3) 2_674
N2 Cd1 N4 C43 80.9(3) .
N3 Cd1 N4 C43 175.4(3) .
O6 Cd1 N4 C43 -12.8(3) 2_674
O1 Cd1 N4 C39 115.8(2) .
N1 Cd1 N4 C39 -32.1(3) .
O5 Cd1 N4 C39 -156.3(3) 2_674
N2 Cd1 N4 C39 -78.6(2) .
N3 Cd1 N4 C39 15.9(2) .
O6 Cd1 N4 C39 -172.2(2) 2_674
Cd1 O1 C1 O2 -3.3(5) .
Cd1 O1 C1 C2 179.0(3) .
O1 C1 C2 C11 13.5(5) .
O2 C1 C2 C11 -164.4(4) .
O1 C1 C2 C3 -166.7(4) .
O2 C1 C2 C3 15.4(5) .
C11 C2 C3 O3 176.2(3) .
C1 C2 C3 O3 -3.6(5) .
C11 C2 C3 C4 -4.2(5) .
C1 C2 C3 C4 176.0(3) .
O3 C3 C4 C5 -170.9(3) .
C2 C3 C4 C5 9.5(5) .
O3 C3 C4 C12 11.1(5) .
C2 C3 C4 C12 -168.5(3) .
C3 C4 C5 C6 169.5(3) .
C12 C4 C5 C6 -12.4(5) .
C3 C4 C5 C10 -7.4(5) .
C12 C4 C5 C10 170.7(3) .
C10 C5 C6 C7 -1.1(5) .
C4 C5 C6 C7 -178.1(4) .
C5 C6 C7 C8 -0.4(6) .
C6 C7 C8 C9 0.4(7) .
C7 C8 C9 C10 1.1(6) .
C8 C9 C10 C11 176.9(4) .
C8 C9 C10 C5 -2.6(6) .
C6 C5 C10 C11 -177.0(3) .
C4 C5 C10 C11 0.1(5) .
C6 C5 C10 C9 2.5(5) .
C4 C5 C10 C9 179.6(3) .
C3 C2 C11 C10 -3.7(5) .
C1 C2 C11 C10 176.1(3) .
C9 C10 C11 C2 -173.9(4) .
C5 C10 C11 C2 5.6(5) .
C3 C4 C12 C13 108.8(4) .
C5 C4 C12 C13 -69.2(4) .
C4 C12 C13 C14 108.6(3) .
C4 C12 C13 C22 -70.2(4) .
C22 C13 C14 O4 -170.8(3) .
C12 C13 C14 O4 10.4(5) .
C22 C13 C14 C15 11.7(5) .
C12 C13 C14 C15 -167.1(3) .
O4 C14 C15 C16 176.0(3) .
C13 C14 C15 C16 -6.5(5) .
O4 C14 C15 C23 -4.8(5) .
C13 C14 C15 C23 172.7(3) .
C14 C15 C16 C17 -2.3(5) .
C23 C15 C16 C17 178.6(3) .
C15 C16 C17 C18 -174.3(4) .
C15 C16 C17 C22 5.2(5) .
C16 C17 C18 C19 178.4(3) .
C22 C17 C18 C19 -1.1(6) .
C17 C18 C19 C20 -0.6(6) .
C18 C19 C20 C21 2.0(7) .
C19 C20 C21 C22 -1.7(7) .
C20 C21 C22 C13 -178.4(4) .
C20 C21 C22 C17 0.0(6) .
C14 C13 C22 C21 169.8(3) .
C12 C13 C22 C21 -11.4(5) .
C14 C13 C22 C17 -8.6(5) .
C12 C13 C22 C17 170.2(3) .
C16 C17 C22 C21 -178.2(3) .
C18 C17 C22 C21 1.3(5) .
C16 C17 C22 C13 0.3(5) .
C18 C17 C22 C13 179.8(4) .
Cd1 O6 C23 O5 -0.5(3) 2_675
Cd1 O6 C23 C15 179.7(3) 2_675
Cd1 O5 C23 O6 0.5(4) 2_675
Cd1 O5 C23 C15 -179.6(2) 2_675
C16 C15 C23 O6 17.3(5) .
C14 C15 C23 O6 -161.9(3) .
C16 C15 C23 O5 -162.6(3) .
C14 C15 C23 O5 18.3(5) .
C28 N1 C24 C25 1.8(6) .
Cd1 N1 C24 C25 -171.4(3) .
N1 C24 C25 C26 0.8(6) .
C24 C25 C26 C27 -1.4(7) .
C25 C26 C27 C28 -0.5(7) .
C24 N1 C28 C27 -3.8(6) .
Cd1 N1 C28 C27 169.6(3) .
C24 N1 C28 C29 176.3(3) .
Cd1 N1 C28 C29 -10.4(4) .
C26 C27 C28 N1 3.2(7) .
C26 C27 C28 C29 -176.9(4) .
C33 N2 C29 C30 -0.6(5) .
Cd1 N2 C29 C30 171.8(3) .
C33 N2 C29 C28 -178.4(3) .
Cd1 N2 C29 C28 -6.1(4) .
N1 C28 C29 N2 10.8(5) .
C27 C28 C29 N2 -169.1(4) .
N1 C28 C29 C30 -167.0(3) .
C27 C28 C29 C30 13.0(6) .
N2 C29 C30 C31 1.1(6) .
C28 C29 C30 C31 178.8(4) .
C29 C30 C31 C32 -1.2(6) .
C30 C31 C32 C33 1.0(7) .
C29 N2 C33 C32 0.3(6) .
Cd1 N2 C33 C32 -171.6(3) .
C31 C32 C33 N2 -0.5(7) .
C38 N3 C34 C35 2.1(6) .
Cd1 N3 C34 C35 -163.2(3) .
N3 C34 C35 C36 -0.7(6) .
C34 C35 C36 C37 -1.2(6) .
C35 C36 C37 C38 1.6(6) .
C34 N3 C38 C37 -1.6(5) .
Cd1 N3 C38 C37 164.7(3) .
C34 N3 C38 C39 -179.1(3) .
Cd1 N3 C38 C39 -12.8(4) .
C36 C37 C38 N3 -0.2(6) .
C36 C37 C38 C39 177.2(4) .
C43 N4 C39 C40 -6.6(5) .
Cd1 N4 C39 C40 154.1(3) .
C43 N4 C39 C38 170.6(3) .
Cd1 N4 C39 C38 -28.7(4) .
N3 C38 C39 N4 28.2(5) .
C37 C38 C39 N4 -149.3(3) .
N3 C38 C39 C40 -154.5(4) .
C37 C38 C39 C40 28.0(5) .
N4 C39 C40 C41 4.9(6) .
C38 C39 C40 C41 -172.3(3) .
C39 C40 C41 C42 0.7(6) .
C40 C41 C42 C43 -4.2(6) .
C39 N4 C43 C42 3.0(6) .
Cd1 N4 C43 C42 -156.0(3) .
C41 C42 C43 N4 2.4(7) .
