#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:53:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/22/7212250.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_7212250
loop_
_publ_author_name
'Liu, Chun-Sen'
'Wang, Jun-Jie'
'Chang, Ze'
'Yan, Li-Fen'
'Bu, Xian-He'
_publ_section_title
;
 Cadmium(ii) coordination polymers based on a bulky anthracene-based
 dicarboxylate ligand: crystal structures and luminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1833
_journal_paper_doi               10.1039/b923516g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C96 H58 Cd2 N8 O12'
_chemical_formula_weight         1740.32
_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                105.588(2)
_cell_angle_beta                 99.624(2)
_cell_angle_gamma                100.178(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7828(9)
_cell_length_b                   12.1306(12)
_cell_length_c                   17.092(2)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.11
_cell_measurement_theta_min      2.17
_cell_volume                     1873.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  '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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12678
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                5209
_reflns_number_total             8598
_reflns_threshold_expression     i>2sigma(I)
_cod_data_source_file            b923516g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        1873.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212250
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
Cd1 Cd 0.40925(3) 1.15300(2) 1.258549(14) 0.04531(10) Uani 1 1 d .
N1 N 0.4303(3) 1.1556(2) 1.12235(15) 0.0472(7) Uani 1 1 d .
N2 N 0.2183(3) 1.0062(2) 1.15348(16) 0.0505(7) Uani 1 1 d .
N3 N 0.2466(3) 1.2784(2) 1.26329(16) 0.0495(7) Uani 1 1 d .
N4 N 0.3346(3) 1.1791(2) 1.38283(14) 0.0412(6) Uani 1 1 d .
O1 O 0.6874(3) 1.5152(2) 1.33393(14) 0.0574(6) Uani 1 1 d .
O2 O 0.5840(2) 1.3275(2) 1.30572(13) 0.0527(6) Uani 1 1 d .
O3 O 0.7727(2) 0.4728(2) 1.20172(14) 0.0519(6) Uani 1 1 d D
H3 H 0.7395 0.4926 1.2429 0.078 Uiso 1 1 calc RD
O4 O 0.8562(3) 0.5582(2) 1.11629(16) 0.0760(8) Uani 1 1 d .
O5 O 0.5520(3) 1.0292(2) 1.24995(15) 0.0665(7) Uani 1 1 d .
O6 O 0.4122(4) 0.9324(3) 1.3110(2) 0.1042(11) Uani 1 1 d .
C1 C 0.7882(3) 0.5573(3) 1.16875(19) 0.0438(8) Uani 1 1 d .
C2 C 0.7164(4) 0.6564(3) 1.19913(18) 0.0421(8) Uani 1 1 d .
C3 C 0.7974(4) 0.7617(3) 1.25716(19) 0.0465(8) Uani 1 1 d .
C4 C 0.9457(4) 0.7771(4) 1.2929(2) 0.0585(10) Uani 1 1 d .
H4A H 0.9905 0.7159 1.2769 0.070 Uiso 1 1 calc R
C5 C 1.0208(5) 0.8805(4) 1.3501(3) 0.0791(13) Uani 1 1 d .
H5A H 1.1162 0.8891 1.3742 0.095 Uiso 1 1 calc R
C6 C 0.9551(6) 0.9746(4) 1.3729(3) 0.0795(13) Uani 1 1 d .
H6A H 1.0084 1.0455 1.4113 0.095 Uiso 1 1 calc R
C7 C 0.8164(5) 0.9644(3) 1.3404(2) 0.0705(12) Uani 1 1 d .
H7A H 0.7763 1.0286 1.3565 0.085 Uiso 1 1 calc R
C8 C 0.7304(4) 0.8584(3) 1.28243(19) 0.0513(9) Uani 1 1 d .
C9 C 0.5835(4) 0.8420(3) 1.25076(19) 0.0497(9) Uani 1 1 d .
C10 C 0.5017(4) 0.7344(3) 1.19654(19) 0.0470(8) Uani 1 1 d .
C11 C 0.3507(4) 0.7125(4) 1.1621(2) 0.0609(10) Uani 1 1 d .
H11A H 0.3029 0.7714 1.1791 0.073 Uiso 1 1 calc R
C12 C 0.2778(4) 0.6099(4) 1.1062(3) 0.0695(11) Uani 1 1 d .
H12A H 0.1806 0.5992 1.0855 0.083 Uiso 1 1 calc R
C13 C 0.3439(4) 0.5182(4) 1.0783(2) 0.0651(10) Uani 1 1 d .
H13A H 0.2916 0.4477 1.0390 0.078 Uiso 1 1 calc R
C14 C 0.4858(4) 0.5332(3) 1.1092(2) 0.0534(9) Uani 1 1 d .
H14A H 0.5292 0.4717 1.0908 0.064 Uiso 1 1 calc R
C15 C 0.5702(4) 0.6402(3) 1.16875(19) 0.0431(8) Uani 1 1 d .
C16 C 0.5141(5) 0.9438(3) 1.2749(2) 0.0649(11) Uani 1 1 d .
C17 C 0.1154(4) 0.9327(4) 1.1675(2) 0.0650(11) Uani 1 1 d .
H17A H 0.1089 0.9420 1.2225 0.078 Uiso 1 1 calc R
C18 C 0.0164(4) 0.8423(4) 1.1051(3) 0.0811(13) Uani 1 1 d .
H18A H -0.0527 0.7914 1.1182 0.097 Uiso 1 1 calc R
C19 C 0.0223(4) 0.8296(4) 1.0248(3) 0.0831(13) Uani 1 1 d .
H19A H -0.0430 0.7697 0.9820 0.100 Uiso 1 1 calc R
C20 C 0.1271(4) 0.9070(4) 1.0060(2) 0.0630(10) Uani 1 1 d .
C21 C 0.1412(5) 0.8993(4) 0.9234(2) 0.0798(13) Uani 1 1 d .
H21A H 0.0762 0.8420 0.8788 0.096 Uiso 1 1 calc R
C22 C 0.2453(5) 0.9725(4) 0.9081(2) 0.0762(13) Uani 1 1 d .
H22A H 0.2518 0.9650 0.8534 0.091 Uiso 1 1 calc R
C23 C 0.3465(4) 1.0617(3) 0.9746(2) 0.0519(9) Uani 1 1 d .
C24 C 0.4598(4) 1.1378(3) 0.9619(2) 0.0642(11) Uani 1 1 d .
H24A H 0.4713 1.1314 0.9080 0.077 Uiso 1 1 calc R
C25 C 0.5525(5) 1.2204(3) 1.0275(2) 0.0674(11) Uani 1 1 d .
H25A H 0.6269 1.2725 1.0194 0.081 Uiso 1 1 calc R
C26 C 0.5346(4) 1.2261(3) 1.1074(2) 0.0572(10) Uani 1 1 d .
H26A H 0.5995 1.2825 1.1525 0.069 Uiso 1 1 calc R
C27 C 0.3364(4) 1.0729(3) 1.05697(19) 0.0434(8) Uani 1 1 d .
C28 C 0.2239(4) 0.9943(3) 1.07282(19) 0.0463(8) Uani 1 1 d .
C29 C 0.2044(4) 1.3278(3) 1.2063(2) 0.0650(10) Uani 1 1 d .
H29A H 0.2451 1.3180 1.1602 0.078 Uiso 1 1 calc R
C30 C 0.1020(5) 1.3935(4) 1.2122(3) 0.0844(14) Uani 1 1 d .
H30A H 0.0733 1.4256 1.1703 0.101 Uiso 1 1 calc R
C31 C 0.0445(5) 1.4102(4) 1.2801(3) 0.0854(14) Uani 1 1 d .
H31A H -0.0245 1.4538 1.2846 0.102 Uiso 1 1 calc R
C32 C 0.0873(4) 1.3631(3) 1.3429(3) 0.0623(10) Uani 1 1 d .
C33 C 0.0345(4) 1.3797(4) 1.4167(3) 0.0762(13) Uani 1 1 d .
H33A H -0.0367 1.4209 1.4229 0.091 Uiso 1 1 calc R
C34 C 0.0846(4) 1.3377(4) 1.4773(3) 0.0746(13) Uani 1 1 d .
H34A H 0.0500 1.3525 1.5257 0.090 Uiso 1 1 calc R
C35 C 0.1907(4) 1.2701(3) 1.4696(2) 0.0533(9) Uani 1 1 d .
C36 C 0.2472(4) 1.2260(3) 1.5316(2) 0.0664(11) Uani 1 1 d .
H36A H 0.2187 1.2419 1.5819 0.080 Uiso 1 1 calc R
C37 C 0.3427(5) 1.1605(3) 1.5187(2) 0.0663(11) Uani 1 1 d .
H37A H 0.3809 1.1306 1.5600 0.080 Uiso 1 1 calc R
C38 C 0.3845(4) 1.1374(3) 1.44311(19) 0.0540(9) Uani 1 1 d .
H38A H 0.4499 1.0909 1.4346 0.065 Uiso 1 1 calc R
C39 C 0.2400(3) 1.2469(3) 1.39519(18) 0.0408(8) Uani 1 1 d .
C40 C 0.1896(3) 1.2960(3) 1.3318(2) 0.0455(8) Uani 1 1 d .
C41 C 0.6110(3) 1.4323(3) 1.34900(18) 0.0393(7) Uani 1 1 d .
C42 C 0.5518(3) 1.4666(3) 1.42701(17) 0.0372(7) Uani 1 1 d .
C43 C 0.5936(3) 1.4228(3) 1.49347(18) 0.0371(7) Uani 1 1 d .
C44 C 0.6873(3) 1.3452(3) 1.4898(2) 0.0473(8) Uani 1 1 d .
H44A H 0.7216 1.3215 1.4419 0.057 Uiso 1 1 calc R
C45 C 0.7277(4) 1.3051(3) 1.5546(2) 0.0589(10) Uani 1 1 d .
H45A H 0.7905 1.2556 1.5513 0.071 Uiso 1 1 calc R
C46 C 0.6747(4) 1.3383(3) 1.6271(2) 0.0612(10) Uani 1 1 d .
H46A H 0.7013 1.3091 1.6710 0.073 Uiso 1 1 calc R
C47 C 0.5868(4) 1.4111(3) 1.63361(19) 0.0488(8) Uani 1 1 d .
H47A H 0.5548 1.4325 1.6826 0.059 Uiso 1 1 calc R
C48 C 0.4600(3) 1.5426(3) 1.43224(17) 0.0368(7) 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
O5 Cd1 N4 109.57(9) . .
O5 Cd1 O2 97.99(9) . .
N4 Cd1 O2 95.04(8) . .
O5 Cd1 N1 87.39(9) . .
N4 Cd1 N1 162.68(9) . .
O2 Cd1 N1 85.75(9) . .
O5 Cd1 N3 177.19(10) . .
N4 Cd1 N3 71.00(9) . .
O2 Cd1 N3 84.66(9) . .
N1 Cd1 N3 91.89(9) . .
O5 Cd1 N2 91.57(10) . .
N4 Cd1 N2 105.77(9) . .
O2 Cd1 N2 152.71(8) . .
N1 Cd1 N2 69.14(9) . .
N3 Cd1 N2 85.63(9) . .
C26 N1 C27 118.5(3) . .
C26 N1 Cd1 123.7(2) . .
C27 N1 Cd1 117.5(2) . .
C17 N2 C28 117.5(3) . .
C17 N2 Cd1 126.0(2) . .
C28 N2 Cd1 116.3(2) . .
C29 N3 C40 118.2(3) . .
C29 N3 Cd1 127.1(2) . .
C40 N3 Cd1 114.6(2) . .
C38 N4 C39 118.8(3) . .
C38 N4 Cd1 124.3(2) . .
C39 N4 Cd1 116.80(19) . .
C41 O2 Cd1 143.3(2) . .
C1 O3 H3 109.5 . .
C16 O5 Cd1 114.8(2) . .
O4 C1 O3 122.2(3) . .
O4 C1 C2 120.9(3) . .
O3 C1 C2 116.9(3) . .
C3 C2 C15 121.3(3) . .
C3 C2 C1 119.3(3) . .
C15 C2 C1 119.3(3) . .
C2 C3 C4 122.0(3) . .
C2 C3 C8 119.2(3) . .
C4 C3 C8 118.8(3) . .
C5 C4 C3 120.4(4) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C7 C6 C5 121.4(4) . .
C7 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
C6 C7 C8 121.6(4) . .
C6 C7 H7A 119.2 . .
C8 C7 H7A 119.2 . .
C9 C8 C7 123.3(4) . .
C9 C8 C3 119.1(3) . .
C7 C8 C3 117.6(4) . .
C10 C9 C8 121.4(3) . .
C10 C9 C16 119.4(4) . .
C8 C9 C16 119.2(4) . .
C9 C10 C15 119.3(3) . .
C9 C10 C11 123.7(3) . .
C15 C10 C11 116.9(3) . .
C12 C11 C10 121.8(3) . .
C12 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
C11 C12 C13 121.7(4) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C14 C13 C12 119.3(4) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C15 122.1(3) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C2 C15 C14 122.0(3) . .
C2 C15 C10 119.6(3) . .
C14 C15 C10 118.3(3) . .
O5 C16 O6 124.1(4) . .
O5 C16 C9 116.9(3) . .
O6 C16 C9 118.6(3) . .
N2 C17 C18 123.9(4) . .
N2 C17 H17A 118.1 . .
C18 C17 H17A 118.1 . .
C19 C18 C17 118.7(4) . .
C19 C18 H18A 120.7 . .
C17 C18 H18A 120.7 . .
C18 C19 C20 119.9(4) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C28 C20 C19 117.6(3) . .
C28 C20 C21 119.0(4) . .
C19 C20 C21 123.4(4) . .
C22 C21 C20 121.6(4) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C21 C22 C23 120.9(3) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C24 C23 C27 117.6(3) . .
C24 C23 C22 122.9(3) . .
C27 C23 C22 119.5(3) . .
C25 C24 C23 120.2(3) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 118.6(4) . .
C24 C25 H25A 120.7 . .
C26 C25 H25A 120.7 . .
N1 C26 C25 123.3(4) . .
N1 C26 H26A 118.4 . .
C25 C26 H26A 118.4 . .
N1 C27 C23 121.8(3) . .
N1 C27 C28 118.9(3) . .
C23 C27 C28 119.3(3) . .
N2 C28 C20 122.4(3) . .
N2 C28 C27 117.9(3) . .
C20 C28 C27 119.7(3) . .
N3 C29 C30 122.9(4) . .
N3 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C31 C30 C29 118.8(4) . .
C31 C30 H30A 120.6 . .
C29 C30 H30A 120.6 . .
C30 C31 C32 120.9(4) . .
C30 C31 H31A 119.6 . .
C32 C31 H31A 119.6 . .
C31 C32 C40 116.9(4) . .
C31 C32 C33 123.9(4) . .
C40 C32 C33 119.2(4) . .
C34 C33 C32 121.6(4) . .
C34 C33 H33A 119.2 . .
C32 C33 H33A 119.2 . .
C33 C34 C35 121.4(4) . .
C33 C34 H34A 119.3 . .
C35 C34 H34A 119.3 . .
C36 C35 C39 118.2(3) . .
C36 C35 C34 123.3(3) . .
C39 C35 C34 118.5(4) . .
C37 C36 C35 119.9(3) . .
C37 C36 H36A 120.1 . .
C35 C36 H36A 120.1 . .
C36 C37 C38 119.4(4) . .
C36 C37 H37A 120.3 . .
C38 C37 H37A 120.3 . .
N4 C38 C37 122.6(3) . .
N4 C38 H38A 118.7 . .
C37 C38 H38A 118.7 . .
N4 C39 C35 121.0(3) . .
N4 C39 C40 119.2(3) . .
C35 C39 C40 119.7(3) . .
N3 C40 C32 122.3(3) . .
N3 C40 C39 118.2(3) . .
C32 C40 C39 119.5(3) . .
O2 C41 O1 124.3(3) . .
O2 C41 C42 120.0(3) . .
O1 C41 C42 115.8(3) . .
C48 C42 C43 121.0(3) . .
C48 C42 C41 119.6(3) . .
C43 C42 C41 119.4(3) . .
C42 C43 C44 122.1(3) . .
C42 C43 C48 119.2(3) . 2_688
C44 C43 C48 118.7(3) . 2_688
C45 C44 C43 121.3(3) . .
C45 C44 H44A 119.3 . .
C43 C44 H44A 119.3 . .
C44 C45 C46 120.1(3) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C47 C46 C45 120.8(3) . .
C47 C46 H46A 119.6 . .
C45 C46 H46A 119.6 . .
C46 C47 C48 122.2(3) . 2_688
C46 C47 H47A 118.9 . .
C48 C47 H47A 118.9 2_688 .
C42 C48 C47 123.3(3) . 2_688
C42 C48 C43 119.8(3) . 2_688
C47 C48 C43 116.9(3) 2_688 2_688
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.217(2) .
Cd1 N4 2.320(2) .
Cd1 O2 2.323(2) .
Cd1 N1 2.379(2) .
Cd1 N3 2.384(3) .
Cd1 N2 2.422(3) .
N1 C26 1.317(4) .
N1 C27 1.351(4) .
N2 C17 1.322(4) .
N2 C28 1.358(4) .
N3 C29 1.320(4) .
N3 C40 1.361(4) .
N4 C38 1.325(4) .
N4 C39 1.348(4) .
O1 C41 1.255(4) .
O2 C41 1.243(4) .
O3 C1 1.294(4) .
O3 H3 0.8200 .
O4 C1 1.203(3) .
O5 C16 1.244(4) .
O6 C16 1.264(4) .
C1 C2 1.514(4) .
C2 C3 1.394(4) .
C2 C15 1.397(4) .
C3 C4 1.435(5) .
C3 C8 1.445(5) .
C4 C5 1.358(5) .
C4 H4A 0.9300 .
C5 C6 1.405(6) .
C5 H5A 0.9300 .
C6 C7 1.348(6) .
C6 H6A 0.9300 .
C7 C8 1.413(5) .
C7 H7A 0.9300 .
C8 C9 1.406(5) .
C9 C10 1.391(5) .
C9 C16 1.508(5) .
C10 C15 1.437(4) .
C10 C11 1.445(5) .
C11 C12 1.338(5) .
C11 H11A 0.9300 .
C12 C13 1.399(5) .
C12 H12A 0.9300 .
C13 C14 1.361(5) .
C13 H13A 0.9300 .
C14 C15 1.426(5) .
C14 H14A 0.9300 .
C17 C18 1.389(5) .
C17 H17A 0.9300 .
C18 C19 1.352(5) .
C18 H18A 0.9300 .
C19 C20 1.402(5) .
C19 H19A 0.9300 .
C20 C28 1.398(5) .
C20 C21 1.422(5) .
C21 C22 1.337(5) .
C21 H21A 0.9300 .
C22 C23 1.423(5) .
C22 H22A 0.9300 .
C23 C24 1.399(5) .
C23 C27 1.399(4) .
C24 C25 1.349(5) .
C24 H24A 0.9300 .
C25 C26 1.391(4) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.436(4) .
C29 C30 1.386(5) .
C29 H29A 0.9300 .
C30 C31 1.355(6) .
C30 H30A 0.9300 .
C31 C32 1.385(6) .
C31 H31A 0.9300 .
C32 C40 1.403(4) .
C32 C33 1.420(5) .
C33 C34 1.333(6) .
C33 H33A 0.9300 .
C34 C35 1.434(5) .
C34 H34A 0.9300 .
C35 C36 1.389(5) .
C35 C39 1.410(4) .
C36 C37 1.338(5) .
C36 H36A 0.9300 .
C37 C38 1.392(5) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.430(4) .
C41 C42 1.527(4) .
C42 C48 1.392(4) .
C42 C43 1.409(4) .
C43 C44 1.422(4) .
C43 C48 1.441(4) 2_688
C44 C45 1.353(4) .
C44 H44A 0.9300 .
C45 C46 1.410(5) .
C45 H45A 0.9300 .
C46 C47 1.334(5) .
C46 H46A 0.9300 .
C47 C48 1.432(4) 2_688
C47 H47A 0.9300 .
C48 C47 1.432(4) 2_688
C48 C43 1.441(4) 2_688
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
O5 Cd1 N1 C26 -85.8(3) . .
N4 Cd1 N1 C26 105.7(4) . .
O2 Cd1 N1 C26 12.4(3) . .
N3 Cd1 N1 C26 96.9(3) . .
N2 Cd1 N1 C26 -178.5(3) . .
O5 Cd1 N1 C27 88.3(2) . .
N4 Cd1 N1 C27 -80.1(4) . .
O2 Cd1 N1 C27 -173.4(2) . .
N3 Cd1 N1 C27 -88.9(2) . .
N2 Cd1 N1 C27 -4.3(2) . .
O5 Cd1 N2 C17 92.9(3) . .
N4 Cd1 N2 C17 -17.9(3) . .
O2 Cd1 N2 C17 -156.2(3) . .
N1 Cd1 N2 C17 179.5(3) . .
N3 Cd1 N2 C17 -86.8(3) . .
O5 Cd1 N2 C28 -82.7(2) . .
N4 Cd1 N2 C28 166.5(2) . .
O2 Cd1 N2 C28 28.2(3) . .
N1 Cd1 N2 C28 3.9(2) . .
N3 Cd1 N2 C28 97.6(2) . .
O5 Cd1 N3 C29 -78.6(19) . .
N4 Cd1 N3 C29 179.3(3) . .
O2 Cd1 N3 C29 82.1(3) . .
N1 Cd1 N3 C29 -3.5(3) . .
N2 Cd1 N3 C29 -72.4(3) . .
O5 Cd1 N3 C40 99.1(18) . .
N4 Cd1 N3 C40 -3.0(2) . .
O2 Cd1 N3 C40 -100.2(2) . .
N1 Cd1 N3 C40 174.2(2) . .
N2 Cd1 N3 C40 105.3(2) . .
O5 Cd1 N4 C38 7.6(3) . .
O2 Cd1 N4 C38 -92.7(3) . .
N1 Cd1 N4 C38 175.4(3) . .
N3 Cd1 N4 C38 -175.3(3) . .
N2 Cd1 N4 C38 105.1(3) . .
O5 Cd1 N4 C39 -176.2(2) . .
O2 Cd1 N4 C39 83.5(2) . .
N1 Cd1 N4 C39 -8.4(4) . .
N3 Cd1 N4 C39 0.9(2) . .
N2 Cd1 N4 C39 -78.7(2) . .
O5 Cd1 O2 C41 -149.3(3) . .
N4 Cd1 O2 C41 -38.7(3) . .
N1 Cd1 O2 C41 124.0(3) . .
N3 Cd1 O2 C41 31.7(3) . .
N2 Cd1 O2 C41 101.3(4) . .
N4 Cd1 O5 C16 40.5(3) . .
O2 Cd1 O5 C16 138.8(3) . .
N1 Cd1 O5 C16 -135.9(3) . .
N3 Cd1 O5 C16 -60.7(19) . .
N2 Cd1 O5 C16 -66.9(3) . .
O4 C1 C2 C3 -79.2(4) . .
O3 C1 C2 C3 100.8(3) . .
O4 C1 C2 C15 101.1(4) . .
O3 C1 C2 C15 -78.9(4) . .
C15 C2 C3 C4 175.9(3) . .
C1 C2 C3 C4 -3.7(4) . .
C15 C2 C3 C8 -3.8(4) . .
C1 C2 C3 C8 176.5(3) . .
C2 C3 C4 C5 -179.2(3) . .
C8 C3 C4 C5 0.6(5) . .
C3 C4 C5 C6 -1.8(5) . .
C4 C5 C6 C7 1.4(6) . .
C5 C6 C7 C8 0.5(6) . .
C6 C7 C8 C9 176.2(3) . .
C6 C7 C8 C3 -1.7(5) . .
C2 C3 C8 C9 2.9(4) . .
C4 C3 C8 C9 -176.8(3) . .
C2 C3 C8 C7 -179.1(3) . .
C4 C3 C8 C7 1.2(4) . .
C7 C8 C9 C10 -177.2(3) . .
C3 C8 C9 C10 0.7(4) . .
C7 C8 C9 C16 4.0(5) . .
C3 C8 C9 C16 -178.1(3) . .
C8 C9 C10 C15 -3.5(4) . .
C16 C9 C10 C15 175.4(3) . .
C8 C9 C10 C11 -179.9(3) . .
C16 C9 C10 C11 -1.1(4) . .
C9 C10 C11 C12 176.0(3) . .
C15 C10 C11 C12 -0.6(5) . .
C10 C11 C12 C13 0.0(6) . .
C11 C12 C13 C14 0.6(6) . .
C12 C13 C14 C15 -0.6(5) . .
C3 C2 C15 C14 179.8(3) . .
C1 C2 C15 C14 -0.5(4) . .
C3 C2 C15 C10 1.1(4) . .
C1 C2 C15 C10 -179.2(3) . .
C13 C14 C15 C2 -178.7(3) . .
C13 C14 C15 C10 0.0(5) . .
C9 C10 C15 C2 2.6(4) . .
C11 C10 C15 C2 179.3(3) . .
C9 C10 C15 C14 -176.1(3) . .
C11 C10 C15 C14 0.6(4) . .
Cd1 O5 C16 O6 -7.6(5) . .
Cd1 O5 C16 C9 164.8(3) . .
C10 C9 C16 O5 -113.1(4) . .
C8 C9 C16 O5 65.7(4) . .
C10 C9 C16 O6 59.7(5) . .
C8 C9 C16 O6 -121.5(4) . .
C28 N2 C17 C18 2.2(6) . .
Cd1 N2 C17 C18 -173.4(3) . .
N2 C17 C18 C19 -1.7(7) . .
C17 C18 C19 C20 0.0(7) . .
C18 C19 C20 C28 1.0(6) . .
C18 C19 C20 C21 179.6(4) . .
C28 C20 C21 C22 0.8(6) . .
C19 C20 C21 C22 -177.8(4) . .
C20 C21 C22 C23 -0.2(7) . .
C21 C22 C23 C24 178.0(4) . .
C21 C22 C23 C27 -0.1(6) . .
C27 C23 C24 C25 -1.7(5) . .
C22 C23 C24 C25 -179.8(4) . .
C23 C24 C25 C26 1.5(6) . .
C27 N1 C26 C25 0.5(5) . .
Cd1 N1 C26 C25 174.6(3) . .
C24 C25 C26 N1 -0.8(6) . .
C26 N1 C27 C23 -0.8(5) . .
Cd1 N1 C27 C23 -175.2(2) . .
C26 N1 C27 C28 178.9(3) . .
Cd1 N1 C27 C28 4.5(4) . .
C24 C23 C27 N1 1.4(5) . .
C22 C23 C27 N1 179.6(3) . .
C24 C23 C27 C28 -178.3(3) . .
C22 C23 C27 C28 -0.1(5) . .
C17 N2 C28 C20 -1.0(5) . .
Cd1 N2 C28 C20 175.0(3) . .
C17 N2 C28 C27 -179.3(3) . .
Cd1 N2 C28 C27 -3.3(4) . .
C19 C20 C28 N2 -0.5(5) . .
C21 C20 C28 N2 -179.2(3) . .
C19 C20 C28 C27 177.7(3) . .
C21 C20 C28 C27 -1.0(5) . .
N1 C27 C28 N2 -0.7(4) . .
C23 C27 C28 N2 179.0(3) . .
N1 C27 C28 C20 -179.0(3) . .
C23 C27 C28 C20 0.7(5) . .
C40 N3 C29 C30 -1.9(6) . .
Cd1 N3 C29 C30 175.7(3) . .
N3 C29 C30 C31 1.4(6) . .
C29 C30 C31 C32 0.3(7) . .
C30 C31 C32 C40 -1.4(6) . .
C30 C31 C32 C33 178.2(4) . .
C31 C32 C33 C34 -176.4(4) . .
C40 C32 C33 C34 3.2(6) . .
C32 C33 C34 C35 -2.2(7) . .
C33 C34 C35 C36 179.1(4) . .
C33 C34 C35 C39 -1.1(6) . .
C39 C35 C36 C37 -1.9(5) . .
C34 C35 C36 C37 177.9(4) . .
C35 C36 C37 C38 0.1(6) . .
C39 N4 C38 C37 0.2(5) . .
Cd1 N4 C38 C37 176.3(3) . .
C36 C37 C38 N4 0.9(6) . .
C38 N4 C39 C35 -2.1(4) . .
Cd1 N4 C39 C35 -178.6(2) . .
C38 N4 C39 C40 177.7(3) . .
Cd1 N4 C39 C40 1.3(4) . .
C36 C35 C39 N4 3.0(5) . .
C34 C35 C39 N4 -176.8(3) . .
C36 C35 C39 C40 -176.8(3) . .
C34 C35 C39 C40 3.4(5) . .
C29 N3 C40 C32 0.7(5) . .
Cd1 N3 C40 C32 -177.2(2) . .
C29 N3 C40 C39 -177.2(3) . .
Cd1 N3 C40 C39 4.8(4) . .
C31 C32 C40 N3 0.8(5) . .
C33 C32 C40 N3 -178.8(3) . .
C31 C32 C40 C39 178.8(3) . .
C33 C32 C40 C39 -0.8(5) . .
N4 C39 C40 N3 -4.2(4) . .
C35 C39 C40 N3 175.6(3) . .
N4 C39 C40 C32 177.7(3) . .
C35 C39 C40 C32 -2.4(5) . .
Cd1 O2 C41 O1 -146.5(3) . .
Cd1 O2 C41 C42 34.5(5) . .
O2 C41 C42 C48 -118.7(3) . .
O1 C41 C42 C48 62.3(4) . .
O2 C41 C42 C43 62.7(4) . .
O1 C41 C42 C43 -116.4(3) . .
C48 C42 C43 C44 -179.9(3) . .
C41 C42 C43 C44 -1.3(5) . .
C48 C42 C43 C48 0.0(5) . 2_688
C41 C42 C43 C48 178.6(3) . 2_688
C42 C43 C44 C45 179.2(3) . .
C48 C43 C44 C45 -0.8(5) 2_688 .
C43 C44 C45 C46 1.2(6) . .
C44 C45 C46 C47 -1.4(6) . .
C45 C46 C47 C48 1.1(6) . 2_688
C43 C42 C48 C47 -179.4(3) . 2_688
C41 C42 C48 C47 2.0(5) . 2_688
C43 C42 C48 C43 0.0(5) . 2_688
C41 C42 C48 C43 -178.6(3) . 2_688
