#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:52:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202994.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_7202994
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Zhao, Xiao-Jun'
'Yu, Qian'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in
 engineering unusual crystalline architectures of low-dimensional
 metal--pamoate complexes under co-ligand intervention
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1011
_journal_paper_doi               10.1039/b707853f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C43 H32 Cd N4 O7'
_chemical_formula_weight         829.13
_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                 107.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6265(13)
_cell_length_b                   16.8941(16)
_cell_length_c                   19.4796(18)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.28
_cell_volume                     4282.9(7)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22734
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.650794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.115
_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     493
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1311P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                4982
_reflns_number_total             7568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707853f.txt
_cod_data_source_block           12
_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.

'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202994
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
Cd1 Cd 0.23851(3) 0.17139(2) 0.16233(2) 0.05528(19) Uani 1 1 d . . .
O1W O 0.3041(14) 0.4975(11) 0.0802(11) 0.413(10) Uiso 1 1 d . . .
H1WA H 0.2556 0.4891 0.0418 0.619 Uiso 1 1 d R . .
H1WB H 0.3088 0.4643 0.1146 0.619 Uiso 1 1 d R . .
O1 O 0.1991(3) 0.2468(2) 0.0425(2) 0.0687(11) Uani 1 1 d . . .
O2 O 0.1108(3) 0.1431(3) 0.0572(2) 0.0682(11) Uani 1 1 d . . .
O3 O -0.0647(3) 0.1134(2) -0.0232(2) 0.0718(12) Uani 1 1 d . . .
H3 H -0.0252 0.1154 0.0177 0.108 Uiso 1 1 calc R . .
O4 O -0.4302(3) 0.1799(2) -0.2346(2) 0.0710(12) Uani 1 1 d . . .
H4 H -0.4883 0.1852 -0.2623 0.107 Uiso 1 1 calc R . .
O5 O -0.6099(3) 0.2390(3) -0.2831(2) 0.0765(12) Uani 1 1 d . . .
O6 O -0.6682(4) 0.3189(3) -0.2160(3) 0.0861(14) Uani 1 1 d . . .
N1 N -0.1740(3) 0.5549(3) 0.2929(2) 0.0608(12) Uani 1 1 d . . .
N2 N 0.1196(4) 0.2632(3) 0.1839(3) 0.0654(12) Uani 1 1 d . . .
N3 N 0.3677(3) 0.1032(3) 0.1323(3) 0.0642(12) Uani 1 1 d . . .
N4 N 0.7989(5) -0.0909(4) 0.0740(4) 0.0915(17) Uani 1 1 d . . .
C1 C 0.0329(4) 0.2971(4) -0.0752(3) 0.0590(14) Uani 1 1 d . . .
H1 H 0.0918 0.3282 -0.0619 0.071 Uiso 1 1 calc R . .
C2 C 0.0311(4) 0.2283(3) -0.0388(3) 0.0533(13) Uani 1 1 d . . .
C3 C -0.0603(4) 0.1826(3) -0.0577(3) 0.0554(14) Uani 1 1 d . . .
C4 C -0.1478(4) 0.2073(3) -0.1114(3) 0.0574(13) Uani 1 1 d . . .
C5 C -0.1424(4) 0.2765(3) -0.1507(3) 0.0596(14) Uani 1 1 d . . .
C6 C -0.2243(5) 0.3018(4) -0.2103(3) 0.0742(17) Uani 1 1 d . . .
H6 H -0.2848 0.2726 -0.2240 0.089 Uiso 1 1 calc R . .
C7 C -0.2159(6) 0.3688(4) -0.2484(4) 0.089(2) Uani 1 1 d . . .
H7 H -0.2711 0.3846 -0.2869 0.107 Uiso 1 1 calc R . .
C8 C -0.1277(6) 0.4122(4) -0.2303(4) 0.096(2) Uani 1 1 d . . .
H8 H -0.1220 0.4558 -0.2579 0.115 Uiso 1 1 calc R . .
C9 C -0.0470(6) 0.3920(4) -0.1713(4) 0.085(2) Uani 1 1 d . . .
H9 H 0.0107 0.4243 -0.1573 0.102 Uiso 1 1 calc R . .
C10 C -0.0512(5) 0.3224(3) -0.1320(3) 0.0602(14) Uani 1 1 d . . .
C11 C 0.1202(4) 0.2048(4) 0.0221(3) 0.0571(13) Uani 1 1 d . . .
C12 C -0.2464(4) 0.1575(3) -0.1258(3) 0.0637(15) Uani 1 1 d . . .
H12A H -0.2657 0.1391 -0.1752 0.076 Uiso 1 1 calc R . .
H12B H -0.2319 0.1112 -0.0949 0.076 Uiso 1 1 calc R . .
C13 C -0.3366(4) 0.2015(3) -0.1134(3) 0.0567(14) Uani 1 1 d . . .
C14 C -0.4263(4) 0.2114(3) -0.1696(3) 0.0547(13) Uani 1 1 d . . .
C15 C -0.5109(4) 0.2557(3) -0.1611(3) 0.0597(14) Uani 1 1 d . . .
C16 C -0.5067(5) 0.2851(4) -0.0955(3) 0.0714(17) Uani 1 1 d . . .
H16 H -0.5628 0.3130 -0.0902 0.086 Uiso 1 1 calc R . .
C17 C -0.4196(5) 0.2748(3) -0.0350(3) 0.0684(16) Uani 1 1 d . . .
C18 C -0.4171(6) 0.3036(5) 0.0331(4) 0.089(2) Uani 1 1 d . . .
H18 H -0.4743 0.3300 0.0384 0.107 Uiso 1 1 calc R . .
C19 C -0.3328(7) 0.2940(5) 0.0921(4) 0.099(2) Uani 1 1 d . . .
H19 H -0.3309 0.3152 0.1366 0.118 Uiso 1 1 calc R . .
C20 C -0.2478(6) 0.2502(4) 0.0826(3) 0.087(2) Uani 1 1 d . . .
H20 H -0.1909 0.2411 0.1221 0.105 Uiso 1 1 calc R . .
C21 C -0.2479(5) 0.2219(4) 0.0187(3) 0.0697(17) Uani 1 1 d . . .
H21 H -0.1905 0.1944 0.0150 0.084 Uiso 1 1 calc R . .
C22 C -0.3335(4) 0.2325(3) -0.0443(3) 0.0610(15) Uani 1 1 d . . .
C23 C -0.6027(4) 0.2723(4) -0.2235(3) 0.0653(16) Uani 1 1 d . . .
C24 C 0.4176(5) 0.1338(4) 0.0908(4) 0.0831(19) Uani 1 1 d . . .
H24 H 0.3941 0.1816 0.0684 0.100 Uiso 1 1 calc R . .
C25 C 0.5019(5) 0.1004(4) 0.0779(4) 0.0814(19) Uani 1 1 d . . .
H25 H 0.5349 0.1265 0.0490 0.098 Uiso 1 1 calc R . .
C26 C 0.5384(4) 0.0275(3) 0.1080(3) 0.0583(14) Uani 1 1 d . . .
C27 C 0.4839(5) -0.0048(4) 0.1507(4) 0.085(2) Uani 1 1 d . . .
H27 H 0.5039 -0.0536 0.1724 0.102 Uiso 1 1 calc R . .
C28 C 0.4021(5) 0.0326(4) 0.1619(4) 0.084(2) Uani 1 1 d . . .
H28 H 0.3682 0.0085 0.1913 0.101 Uiso 1 1 calc R . .
C29 C 0.6290(4) -0.0127(3) 0.0962(3) 0.0588(14) Uani 1 1 d . . .
C30 C 0.6949(5) 0.0231(4) 0.0663(4) 0.0753(17) Uani 1 1 d . . .
H30 H 0.6847 0.0760 0.0528 0.090 Uiso 1 1 calc R . .
C31 C 0.7770(5) -0.0171(4) 0.0552(4) 0.0845(19) Uani 1 1 d . . .
H31 H 0.8191 0.0097 0.0331 0.101 Uiso 1 1 calc R . .
C32 C 0.7346(7) -0.1260(4) 0.1009(6) 0.127(4) Uani 1 1 d . . .
H32 H 0.7454 -0.1794 0.1121 0.152 Uiso 1 1 calc R . .
C33 C 0.6503(6) -0.0900(4) 0.1144(5) 0.109(3) Uani 1 1 d . . .
H33 H 0.6088 -0.1185 0.1358 0.130 Uiso 1 1 calc R . .
C34 C 0.0743(6) 0.3220(4) 0.1409(4) 0.089(2) Uani 1 1 d . . .
H34 H 0.0872 0.3269 0.0968 0.107 Uiso 1 1 calc R . .
C35 C 0.0110(6) 0.3750(4) 0.1572(4) 0.095(2) Uani 1 1 d . . .
H35 H -0.0190 0.4142 0.1241 0.114 Uiso 1 1 calc R . .
C36 C -0.0102(4) 0.3723(3) 0.2219(3) 0.0593(14) Uani 1 1 d . . .
C37 C 0.0318(6) 0.3093(4) 0.2649(4) 0.085(2) Uani 1 1 d . . .
H37 H 0.0177 0.3019 0.3083 0.102 Uiso 1 1 calc R . .
C38 C 0.0948(6) 0.2571(4) 0.2437(4) 0.0826(19) Uani 1 1 d . . .
H38 H 0.1215 0.2146 0.2739 0.099 Uiso 1 1 calc R . .
C39 C -0.0712(4) 0.4329(3) 0.2458(3) 0.0573(13) Uani 1 1 d . . .
C40 C -0.1518(5) 0.4741(4) 0.1987(3) 0.0691(16) Uani 1 1 d . . .
H40 H -0.1725 0.4616 0.1500 0.083 Uiso 1 1 calc R . .
C41 C -0.2005(5) 0.5327(4) 0.2240(3) 0.0678(16) Uani 1 1 d . . .
H41 H -0.2550 0.5586 0.1916 0.081 Uiso 1 1 calc R . .
C42 C -0.1005(5) 0.5140(4) 0.3374(3) 0.0680(16) Uani 1 1 d . . .
H42 H -0.0824 0.5270 0.3859 0.082 Uiso 1 1 calc R . .
C43 C -0.0481(4) 0.4530(3) 0.3167(3) 0.0635(15) Uani 1 1 d . . .
H43 H 0.0027 0.4256 0.3509 0.076 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
_geom_angle_publ_flag
O2 Cd1 N3 95.88(15) . . ?
O2 Cd1 O6 162.31(17) . 4_666 ?
N3 Cd1 O6 93.74(17) . 4_666 ?
O2 Cd1 N2 85.29(15) . . ?
N3 Cd1 N2 168.58(18) . . ?
O6 Cd1 N2 88.21(17) 4_666 . ?
O2 Cd1 N1 83.85(15) . 2_545 ?
N3 Cd1 N1 94.08(16) . 2_545 ?
O6 Cd1 N1 80.68(16) 4_666 2_545 ?
N2 Cd1 N1 97.35(17) . 2_545 ?
O2 Cd1 O5 143.50(15) . 4_666 ?
N3 Cd1 O5 79.44(15) . 4_666 ?
O6 Cd1 O5 53.19(16) 4_666 4_666 ?
N2 Cd1 O5 92.84(15) . 4_666 ?
N1 Cd1 O5 132.37(15) 2_545 4_666 ?
O2 Cd1 O1 52.99(13) . . ?
N3 Cd1 O1 89.27(15) . . ?
O6 Cd1 O1 142.12(14) 4_666 . ?
N2 Cd1 O1 82.35(15) . . ?
N1 Cd1 O1 136.80(13) 2_545 . ?
O5 Cd1 O1 90.59(14) 4_666 . ?
H1WA O1W H1WB 115.8 . . ?
C11 O1 Cd1 86.3(3) . . ?
C11 O2 Cd1 97.9(3) . . ?
C3 O3 H3 109.5 . . ?
C14 O4 H4 109.5 . . ?
C23 O5 Cd1 87.2(3) . 4_465 ?
C23 O6 Cd1 96.9(4) . 4_465 ?
C42 N1 C41 116.3(5) . . ?
C42 N1 Cd1 118.5(4) . 2 ?
C41 N1 Cd1 124.9(4) . 2 ?
C38 N2 C34 115.3(6) . . ?
C38 N2 Cd1 118.4(4) . . ?
C34 N2 Cd1 126.3(4) . . ?
C24 N3 C28 115.8(6) . . ?
C24 N3 Cd1 122.2(4) . . ?
C28 N3 Cd1 121.7(4) . . ?
C32 N4 C31 115.2(6) . . ?
C2 C1 C10 122.2(5) . . ?
C2 C1 H1 118.9 . . ?
C10 C1 H1 118.9 . . ?
C1 C2 C3 118.5(5) . . ?
C1 C2 C11 120.6(5) . . ?
C3 C2 C11 120.8(5) . . ?
O3 C3 C4 118.3(5) . . ?
O3 C3 C2 120.3(4) . . ?
C4 C3 C2 121.5(5) . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 C12 118.7(5) . . ?
C5 C4 C12 122.5(4) . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 C10 119.8(5) . . ?
C6 C5 C10 117.6(5) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C1 C10 C9 121.7(6) . . ?
C1 C10 C5 119.0(5) . . ?
C9 C10 C5 119.3(5) . . ?
O1 C11 O2 120.5(5) . . ?
O1 C11 C2 121.7(5) . . ?
O2 C11 C2 117.5(5) . . ?
C13 C12 C4 114.1(5) . . ?
C13 C12 H12A 108.7 . . ?
C4 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C4 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C22 118.1(5) . . ?
C14 C13 C12 119.9(5) . . ?
C22 C13 C12 122.0(5) . . ?
O4 C14 C13 118.1(5) . . ?
O4 C14 C15 120.2(4) . . ?
C13 C14 C15 121.7(5) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 C23 119.4(6) . . ?
C14 C15 C23 121.1(5) . . ?
C15 C16 C17 122.1(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 C22 120.1(6) . . ?
C16 C17 C22 118.2(6) . . ?
C19 C18 C17 122.1(8) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.4(7) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 122.1(7) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C13 C22 C17 120.3(5) . . ?
C13 C22 C21 123.3(6) . . ?
C17 C22 C21 116.3(6) . . ?
O6 C23 O5 122.0(5) . . ?
O6 C23 C15 119.1(6) . . ?
O5 C23 C15 118.8(6) . . ?
N3 C24 C25 124.7(6) . . ?
N3 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 114.5(6) . . ?
C27 C26 C29 122.2(5) . . ?
C25 C26 C29 123.4(5) . . ?
C28 C27 C26 121.9(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N3 C28 C27 122.9(6) . . ?
N3 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C33 115.2(6) . . ?
C30 C29 C26 123.5(5) . . ?
C33 C29 C26 121.4(6) . . ?
C29 C30 C31 121.4(6) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
N4 C31 C30 123.5(7) . . ?
N4 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
N4 C32 C33 124.9(7) . . ?
N4 C32 H32 117.5 . . ?
C33 C32 H32 117.5 . . ?
C29 C33 C32 119.6(7) . . ?
C29 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N2 C34 C35 124.0(7) . . ?
N2 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
C34 C35 C36 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 115.0(6) . . ?
C37 C36 C39 121.2(5) . . ?
C35 C36 C39 123.8(5) . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N2 C38 C37 124.3(6) . . ?
N2 C38 H38 117.9 . . ?
C37 C38 H38 117.9 . . ?
C43 C39 C40 116.3(5) . . ?
C43 C39 C36 120.5(5) . . ?
C40 C39 C36 123.1(5) . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N1 C41 C40 123.5(5) . . ?
N1 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N1 C42 C43 124.0(5) . . ?
N1 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C39 C43 C42 119.8(5) . . ?
C39 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
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
Cd1 O2 2.310(4) . ?
Cd1 N3 2.319(5) . ?
Cd1 O6 2.339(5) 4_666 ?
Cd1 N2 2.369(5) . ?
Cd1 N1 2.421(5) 2_545 ?
Cd1 O5 2.528(4) 4_666 ?
Cd1 O1 2.572(4) . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8617 . ?
O1 C11 1.250(7) . ?
O2 C11 1.273(7) . ?
O3 C3 1.358(6) . ?
O3 H3 0.8200 . ?
O4 C14 1.360(7) . ?
O4 H4 0.8200 . ?
O5 C23 1.267(7) . ?
O5 Cd1 2.528(4) 4_465 ?
O6 C23 1.231(8) . ?
O6 Cd1 2.339(5) 4_465 ?
N1 C42 1.311(7) . ?
N1 C41 1.336(7) . ?
N1 Cd1 2.421(5) 2 ?
N2 C38 1.310(8) . ?
N2 C34 1.328(8) . ?
N3 C24 1.307(8) . ?
N3 C28 1.347(8) . ?
N4 C32 1.291(10) . ?
N4 C31 1.308(8) . ?
C1 C2 1.365(8) . ?
C1 C10 1.404(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.419(7) . ?
C2 C11 1.478(7) . ?
C3 C4 1.396(7) . ?
C4 C5 1.412(8) . ?
C4 C12 1.538(8) . ?
C5 C6 1.417(7) . ?
C5 C10 1.417(8) . ?
C6 C7 1.376(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(8) . ?
C9 H9 0.9300 . ?
C12 C13 1.517(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.388(7) . ?
C13 C22 1.431(8) . ?
C14 C15 1.426(8) . ?
C15 C16 1.356(8) . ?
C15 C23 1.490(7) . ?
C16 C17 1.413(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(9) . ?
C17 C22 1.432(9) . ?
C18 C19 1.373(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.432(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.332(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.433(7) . ?
C21 H21 0.9300 . ?
C24 C25 1.368(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(8) . ?
C26 C29 1.486(8) . ?
C27 C28 1.354(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.349(8) . ?
C29 C33 1.361(8) . ?
C30 C31 1.379(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.393(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.346(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.369(8) . ?
C36 C39 1.478(8) . ?
C37 C38 1.378(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C43 1.364(8) . ?
C39 C40 1.392(8) . ?
C40 C41 1.362(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.381(8) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 O1 C11 8.5(3) . . . . ?
N3 Cd1 O1 C11 106.4(3) . . . . ?
O6 Cd1 O1 C11 -158.4(3) 4_666 . . . ?
N2 Cd1 O1 C11 -81.4(3) . . . . ?
N1 Cd1 O1 C11 11.2(4) 2_545 . . . ?
O5 Cd1 O1 C11 -174.1(3) 4_666 . . . ?
N3 Cd1 O2 C11 -93.0(4) . . . . ?
O6 Cd1 O2 C11 144.4(5) 4_666 . . . ?
N2 Cd1 O2 C11 75.6(4) . . . . ?
N1 Cd1 O2 C11 173.5(4) 2_545 . . . ?
O5 Cd1 O2 C11 -12.8(5) 4_666 . . . ?
O1 Cd1 O2 C11 -8.4(3) . . . . ?
O2 Cd1 N2 C38 123.7(5) . . . . ?
N3 Cd1 N2 C38 -140.0(8) . . . . ?
O6 Cd1 N2 C38 -39.9(5) 4_666 . . . ?
N1 Cd1 N2 C38 40.5(5) 2_545 . . . ?
O5 Cd1 N2 C38 -92.9(5) 4_666 . . . ?
O1 Cd1 N2 C38 176.9(5) . . . . ?
O2 Cd1 N2 C34 -56.5(6) . . . . ?
N3 Cd1 N2 C34 39.9(11) . . . . ?
O6 Cd1 N2 C34 140.0(6) 4_666 . . . ?
N1 Cd1 N2 C34 -139.7(6) 2_545 . . . ?
O5 Cd1 N2 C34 87.0(6) 4_666 . . . ?
O1 Cd1 N2 C34 -3.3(6) . . . . ?
O2 Cd1 N3 C24 81.2(5) . . . . ?
O6 Cd1 N3 C24 -113.6(5) 4_666 . . . ?
N2 Cd1 N3 C24 -14.1(11) . . . . ?
N1 Cd1 N3 C24 165.5(5) 2_545 . . . ?
O5 Cd1 N3 C24 -62.2(5) 4_666 . . . ?
O1 Cd1 N3 C24 28.6(5) . . . . ?
O2 Cd1 N3 C28 -104.9(5) . . . . ?
O6 Cd1 N3 C28 60.2(5) 4_666 . . . ?
N2 Cd1 N3 C28 159.8(7) . . . . ?
N1 Cd1 N3 C28 -20.7(5) 2_545 . . . ?
O5 Cd1 N3 C28 111.7(5) 4_666 . . . ?
O1 Cd1 N3 C28 -157.6(5) . . . . ?
C10 C1 C2 C3 -2.3(9) . . . . ?
C10 C1 C2 C11 -178.3(5) . . . . ?
C1 C2 C3 O3 179.3(5) . . . . ?
C11 C2 C3 O3 -4.7(8) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C11 C2 C3 C4 175.0(5) . . . . ?
O3 C3 C4 C5 -176.0(5) . . . . ?
C2 C3 C4 C5 4.3(9) . . . . ?
O3 C3 C4 C12 3.5(8) . . . . ?
C2 C3 C4 C12 -176.2(5) . . . . ?
C3 C4 C5 C6 174.1(6) . . . . ?
C12 C4 C5 C6 -5.4(9) . . . . ?
C3 C4 C5 C10 -4.2(9) . . . . ?
C12 C4 C5 C10 176.2(5) . . . . ?
C4 C5 C6 C7 -178.8(7) . . . . ?
C10 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 0.9(12) . . . . ?
C6 C7 C8 C9 -3.2(13) . . . . ?
C7 C8 C9 C10 5.0(13) . . . . ?
C2 C1 C10 C9 -177.3(6) . . . . ?
C2 C1 C10 C5 2.2(9) . . . . ?
C8 C9 C10 C1 175.0(7) . . . . ?
C8 C9 C10 C5 -4.4(10) . . . . ?
C4 C5 C10 C1 1.1(9) . . . . ?
C6 C5 C10 C1 -177.3(6) . . . . ?
C4 C5 C10 C9 -179.4(6) . . . . ?
C6 C5 C10 C9 2.2(9) . . . . ?
Cd1 O1 C11 O2 -14.4(5) . . . . ?
Cd1 O1 C11 C2 159.7(5) . . . . ?
Cd1 O2 C11 O1 16.2(6) . . . . ?
Cd1 O2 C11 C2 -158.2(4) . . . . ?
C1 C2 C11 O1 0.6(9) . . . . ?
C3 C2 C11 O1 -175.4(5) . . . . ?
C1 C2 C11 O2 174.8(5) . . . . ?
C3 C2 C11 O2 -1.2(8) . . . . ?
C3 C4 C12 C13 118.6(6) . . . . ?
C5 C4 C12 C13 -61.9(8) . . . . ?
C4 C12 C13 C14 119.7(6) . . . . ?
C4 C12 C13 C22 -61.5(7) . . . . ?
C22 C13 C14 O4 -178.1(5) . . . . ?
C12 C13 C14 O4 0.7(8) . . . . ?
C22 C13 C14 C15 4.3(8) . . . . ?
C12 C13 C14 C15 -176.9(5) . . . . ?
O4 C14 C15 C16 178.5(5) . . . . ?
C13 C14 C15 C16 -3.9(8) . . . . ?
O4 C14 C15 C23 -3.4(8) . . . . ?
C13 C14 C15 C23 174.1(5) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C23 C15 C16 C17 -176.8(5) . . . . ?
C15 C16 C17 C18 -178.2(6) . . . . ?
C15 C16 C17 C22 0.7(9) . . . . ?
C16 C17 C18 C19 -179.9(7) . . . . ?
C22 C17 C18 C19 1.3(11) . . . . ?
C17 C18 C19 C20 -2.6(12) . . . . ?
C18 C19 C20 C21 2.4(11) . . . . ?
C19 C20 C21 C22 -0.9(10) . . . . ?
C14 C13 C22 C17 -2.2(8) . . . . ?
C12 C13 C22 C17 179.0(5) . . . . ?
C14 C13 C22 C21 176.1(5) . . . . ?
C12 C13 C22 C21 -2.7(8) . . . . ?
C18 C17 C22 C13 178.6(6) . . . . ?
C16 C17 C22 C13 -0.3(8) . . . . ?
C18 C17 C22 C21 0.2(9) . . . . ?
C16 C17 C22 C21 -178.6(5) . . . . ?
C20 C21 C22 C13 -178.7(6) . . . . ?
C20 C21 C22 C17 -0.4(9) . . . . ?
Cd1 O6 C23 O5 -8.7(7) 4_465 . . . ?
Cd1 O6 C23 C15 169.9(5) 4_465 . . . ?
Cd1 O5 C23 O6 8.0(6) 4_465 . . . ?
Cd1 O5 C23 C15 -170.6(5) 4_465 . . . ?
C16 C15 C23 O6 7.2(9) . . . . ?
C14 C15 C23 O6 -170.9(5) . . . . ?
C16 C15 C23 O5 -174.1(5) . . . . ?
C14 C15 C23 O5 7.8(8) . . . . ?
C28 N3 C24 C25 -2.1(10) . . . . ?
Cd1 N3 C24 C25 172.1(6) . . . . ?
N3 C24 C25 C26 2.2(12) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C24 C25 C26 C29 179.6(6) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C29 C26 C27 C28 179.3(6) . . . . ?
C24 N3 C28 C27 0.8(10) . . . . ?
Cd1 N3 C28 C27 -173.4(6) . . . . ?
C26 C27 C28 N3 0.3(12) . . . . ?
C27 C26 C29 C30 -167.3(6) . . . . ?
C25 C26 C29 C30 12.2(9) . . . . ?
C27 C26 C29 C33 13.6(9) . . . . ?
C25 C26 C29 C33 -166.9(7) . . . . ?
C33 C29 C30 C31 0.4(10) . . . . ?
C26 C29 C30 C31 -178.9(6) . . . . ?
C32 N4 C31 C30 3.4(12) . . . . ?
C29 C30 C31 N4 -1.8(11) . . . . ?
C31 N4 C32 C33 -3.9(15) . . . . ?
C30 C29 C33 C32 -0.7(12) . . . . ?
C26 C29 C33 C32 178.5(8) . . . . ?
N4 C32 C33 C29 2.7(16) . . . . ?
C38 N2 C34 C35 3.2(11) . . . . ?
Cd1 N2 C34 C35 -176.7(6) . . . . ?
N2 C34 C35 C36 1.1(13) . . . . ?
C34 C35 C36 C37 -4.4(11) . . . . ?
C34 C35 C36 C39 174.1(7) . . . . ?
C35 C36 C37 C38 3.5(11) . . . . ?
C39 C36 C37 C38 -175.0(6) . . . . ?
C34 N2 C38 C37 -4.0(11) . . . . ?
Cd1 N2 C38 C37 175.8(6) . . . . ?
C36 C37 C38 N2 0.7(12) . . . . ?
C37 C36 C39 C43 33.0(9) . . . . ?
C35 C36 C39 C43 -145.3(7) . . . . ?
C37 C36 C39 C40 -148.9(7) . . . . ?
C35 C36 C39 C40 32.8(9) . . . . ?
C43 C39 C40 C41 2.3(9) . . . . ?
C36 C39 C40 C41 -175.9(6) . . . . ?
C42 N1 C41 C40 -3.6(9) . . . . ?
Cd1 N1 C41 C40 169.7(5) 2 . . . ?
C39 C40 C41 N1 1.2(10) . . . . ?
C41 N1 C42 C43 2.5(9) . . . . ?
Cd1 N1 C42 C43 -171.2(5) 2 . . . ?
C40 C39 C43 C42 -3.3(9) . . . . ?
C36 C39 C43 C42 174.9(5) . . . . ?
N1 C42 C43 C39 0.9(10) . . . . ?
