#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/49/7214978.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_7214978
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Zhang, Ming-Dao'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Construction of a series of metal--organic frameworks with a neutral
 tetradentate ligand and rigid carboxylate co-ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8274
_journal_paper_doi               10.1039/c2ce26236c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C40 H32 Cd N4 O8'
_chemical_formula_sum            'C40 H32 Cd N4 O8'
_chemical_formula_weight         809.10
_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                 95.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2461(16)
_cell_length_b                   21.754(3)
_cell_length_c                   11.6482(13)
_cell_measurement_reflns_used    12407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.264
_cell_measurement_theta_min      2.348
_cell_volume                     3590.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19852
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     919
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0479
_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)+(0.0912P)²+3.4985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                5520
_reflns_number_total             6275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26236c.txt
_cod_data_source_block           ql3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7214978
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
C1 C 0.6292(3) 0.4029(2) 1.2640(4) 0.0450(9) Uani 1 1 d U
H1 H 0.6036 0.3729 1.3083 0.054 Uiso 1 1 calc R
C2 C 0.7120(3) 0.3900(2) 1.2175(4) 0.0449(9) Uani 1 1 d U
H2 H 0.7409 0.3519 1.2302 0.054 Uiso 1 1 calc R
C3 C 0.7522(3) 0.4341(2) 1.1516(4) 0.0379(8) Uani 1 1 d U
C4 C 0.7066(3) 0.4903(2) 1.1394(4) 0.0421(9) Uani 1 1 d U
H4 H 0.7321 0.5219 1.0989 0.051 Uiso 1 1 calc R
C5 C 0.6230(3) 0.4991(2) 1.1875(4) 0.0424(9) Uani 1 1 d U
H5 H 0.5925 0.5368 1.1767 0.051 Uiso 1 1 calc R
C6 C 0.8392(3) 0.4217(2) 1.0951(4) 0.0402(8) Uani 1 1 d U
C7 C 0.9059(3) 0.3797(2) 1.1451(4) 0.0444(9) Uani 1 1 d U
H7 H 0.8958 0.3608 1.2144 0.053 Uiso 1 1 calc R
C8 C 0.9867(3) 0.3655(2) 1.0933(4) 0.0478(9) Uani 1 1 d U
C9 C 1.0024(3) 0.3951(2) 0.9909(4) 0.0454(9) Uani 1 1 d U
H9 H 1.0563 0.3867 0.9550 0.054 Uiso 1 1 calc R
C10 C 0.9369(3) 0.4372(2) 0.9434(4) 0.0410(9) Uani 1 1 d U
C11 C 0.8562(3) 0.4504(2) 0.9922(4) 0.0403(8) Uani 1 1 d U
H11 H 0.8129 0.4783 0.9570 0.048 Uiso 1 1 calc R
C12 C 1.0515(3) 0.3179(3) 1.1480(5) 0.0530(10) Uani 1 1 d U
C13 C 1.0200(4) 0.2726(3) 1.2180(6) 0.0667(12) Uani 1 1 d U
H13 H 0.9567 0.2715 1.2310 0.080 Uiso 1 1 calc R
C14 C 1.0811(4) 0.2294(3) 1.2686(6) 0.0769(14) Uani 1 1 d U
H14 H 1.0575 0.2004 1.3168 0.092 Uiso 1 1 calc R
C15 C 1.2009(5) 0.2697(4) 1.1898(7) 0.0880(15) Uani 1 1 d U
H15 H 1.2650 0.2702 1.1806 0.106 Uiso 1 1 calc R
C16 C 1.1450(4) 0.3161(3) 1.1339(6) 0.0760(13) Uani 1 1 d U
H16 H 1.1714 0.3450 1.0880 0.091 Uiso 1 1 calc R
C17 C 0.9638(3) 0.4378(2) 0.7432(4) 0.0422(9) Uani 1 1 d U
C18 C 0.8970(3) 0.3954(2) 0.6996(4) 0.0439(9) Uani 1 1 d U
H18 H 0.8459 0.3862 0.7403 0.053 Uiso 1 1 calc R
C19 C 0.9064(3) 0.3666(2) 0.5943(4) 0.0466(9) Uani 1 1 d U
C20 C 0.9832(3) 0.3822(3) 0.5345(4) 0.0492(9) Uani 1 1 d U
H20 H 0.9895 0.3637 0.4637 0.059 Uiso 1 1 calc R
C21 C 1.0506(3) 0.4248(3) 0.5785(4) 0.0499(9) Uani 1 1 d U
C22 C 1.0403(3) 0.4527(3) 0.6853(4) 0.0470(9) Uani 1 1 d U
H22 H 1.0848 0.4810 0.7167 0.056 Uiso 1 1 calc R
C23 C 0.8385(3) 0.3182(2) 0.5472(4) 0.0499(10) Uani 1 1 d U
C24 C 0.7461(4) 0.3160(3) 0.5727(6) 0.0648(12) Uani 1 1 d U
H24 H 0.7226 0.3467 0.6173 0.078 Uiso 1 1 calc R
C25 C 0.6887(4) 0.2682(3) 0.5322(6) 0.0719(13) Uani 1 1 d U
H25 H 0.6273 0.2678 0.5524 0.086 Uiso 1 1 calc R
C26 C 0.8031(4) 0.2256(3) 0.4407(5) 0.0635(12) Uani 1 1 d U
H26 H 0.8239 0.1948 0.3940 0.076 Uiso 1 1 calc R
C27 C 0.8656(4) 0.2710(3) 0.4785(5) 0.0570(11) Uani 1 1 d U
H27 H 0.9269 0.2701 0.4576 0.068 Uiso 1 1 calc R
C28 C 1.1342(3) 0.4391(3) 0.5167(5) 0.0538(10) Uani 1 1 d U
C29 C 1.2051(5) 0.4726(3) 0.5579(6) 0.0784(14) Uani 1 1 d U
H29 H 1.2035 0.4902 0.6304 0.094 Uiso 1 1 calc R
C30 C 1.2834(5) 0.4834(4) 0.4986(6) 0.0818(15) Uani 1 1 d U
H30 H 1.3305 0.5089 0.5334 0.098 Uiso 1 1 calc R
C31 C 1.2182(5) 0.4385(4) 0.3483(6) 0.0847(15) Uani 1 1 d U
H31 H 1.2188 0.4283 0.2709 0.102 Uiso 1 1 calc R
C32 C 1.1357(5) 0.4281(4) 0.3989(5) 0.0783(13) Uani 1 1 d U
H32 H 1.0819 0.4139 0.3548 0.094 Uiso 1 1 calc R
C33 C 0.4146(3) 0.35416(18) 1.1343(3) 0.0339(8) Uani 1 1 d U
C34 C 0.4367(3) 0.28700(19) 1.1177(3) 0.0344(8) Uani 1 1 d U
C35 C 0.4758(4) 0.2525(2) 1.2112(4) 0.0422(9) Uani 1 1 d U
H35 H 0.4882 0.2710 1.2832 0.051 Uiso 1 1 calc R
C36 C 0.4966(4) 0.1907(2) 1.1981(4) 0.0433(9) Uani 1 1 d U
H36 H 0.5226 0.1681 1.2612 0.052 Uiso 1 1 calc R
C37 C 0.4787(3) 0.16292(18) 1.0919(3) 0.0339(8) Uani 1 1 d U
C38 C 0.4371(3) 0.19609(19) 0.9990(4) 0.0395(9) Uani 1 1 d U
H38 H 0.4221 0.1768 0.9282 0.047 Uiso 1 1 calc R
C39 C 0.4174(3) 0.2583(2) 1.0113(4) 0.0406(9) Uani 1 1 d U
H39 H 0.3912 0.2808 0.9480 0.049 Uiso 1 1 calc R
C40 C 0.5086(3) 0.09657(18) 1.0765(3) 0.0334(8) Uani 1 1 d U
Cd1 Cd 0.434518(19) 0.468440(12) 1.31644(2) 0.02764(14) Uani 1 1 d .
N1 N 0.5841(3) 0.45591(18) 1.2490(3) 0.0394(8) Uani 1 1 d .
N2 N 1.1715(4) 0.2264(3) 1.2531(6) 0.094(2) Uani 1 1 d .
N3 N 0.7142(3) 0.2229(2) 0.4669(5) 0.0701(14) Uani 1 1 d .
N4 N 1.2947(3) 0.4614(2) 0.4020(4) 0.050 Uani 1 1 d .
O1 O 0.4064(2) 0.37154(12) 1.2347(2) 0.0382(7) Uani 1 1 d .
O2 O 0.4064(3) 0.38800(14) 1.0455(3) 0.0498(8) Uani 1 1 d .
O3 O 0.5341(3) 0.06793(15) 1.1675(3) 0.0576(9) Uani 1 1 d .
O4 O 0.5108(2) 0.07645(14) 0.9779(3) 0.0452(8) Uani 1 1 d .
O5 O 0.9533(3) 0.47014(14) 0.8436(3) 0.0457(8) Uani 1 1 d .
O1W O 0.3602(2) 0.49821(15) 1.1393(3) 0.0447(7) Uani 1 1 d .
H1W1 H 0.3176 0.4664 1.1096 0.067 Uiso 1 1 d R
H1W2 H 0.4067 0.5051 1.0866 0.067 Uiso 1 1 d R
O3W O 0.5853(3) 0.11067(18) 0.4452(3) 0.0646(10) Uani 1 1 d .
H3WD H 0.5708 0.1311 0.5030 0.078 Uiso 1 1 d R
H3WB H 0.6394 0.0945 0.4609 0.097 Uiso 1 1 d R
O2W O 0.7686(3) 0.6270(2) 0.1051(5) 0.0868(14) Uani 1 1 d .
H2WA H 0.7185 0.6416 0.0696 0.130 Uiso 1 1 d R
H2WB H 0.8129 0.6532 0.1049 0.130 Uiso 1 1 d 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'
Cd Cd -0.8075 1.2024 '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'
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
N1 C1 C2 123.4(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 119.6(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 116.8(4) . .
C2 C3 C6 122.0(4) . .
C4 C3 C6 121.2(4) . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.9(4) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C11 118.6(4) . .
C7 C6 C3 119.6(4) . .
C11 C6 C3 121.8(4) . .
C8 C7 C6 121.4(4) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 118.9(4) . .
C7 C8 C12 118.3(4) . .
C9 C8 C12 122.8(4) . .
C10 C9 C8 119.2(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C11 C10 C9 122.4(4) . .
C11 C10 O5 117.1(4) . .
C9 C10 O5 120.4(4) . .
C10 C11 C6 119.5(4) . .
C10 C11 H11 120.3 . .
C6 C11 H11 120.3 . .
C16 C12 C13 115.7(5) . .
C16 C12 C8 122.8(5) . .
C13 C12 C8 121.6(4) . .
C14 C13 C12 120.7(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
N2 C14 C13 123.9(6) . .
N2 C14 H14 118.0 . .
C13 C14 H14 118.0 . .
N2 C15 C16 126.0(6) . .
N2 C15 H15 117.0 . .
C16 C15 H15 117.0 . .
C12 C16 C15 118.7(6) . .
C12 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C22 C17 C18 121.7(4) . .
C22 C17 O5 117.0(4) . .
C18 C17 O5 121.1(4) . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 118.6(4) . .
C18 C19 C23 121.4(4) . .
C20 C19 C23 119.9(4) . .
C21 C20 C19 121.6(4) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 118.8(4) . .
C20 C21 C28 121.1(4) . .
C22 C21 C28 120.1(4) . .
C17 C22 C21 119.5(4) . .
C17 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C27 C23 C24 115.5(5) . .
C27 C23 C19 121.7(4) . .
C24 C23 C19 122.8(5) . .
C25 C24 C23 119.9(5) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
N3 C25 C24 125.1(5) . .
N3 C25 H25 117.5 . .
C24 C25 H25 117.5 . .
N3 C26 C27 123.9(5) . .
N3 C26 H26 118.0 . .
C27 C26 H26 118.0 . .
C23 C27 C26 120.6(5) . .
C23 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C32 111.8(5) . .
C29 C28 C21 124.8(5) . .
C32 C28 C21 122.3(5) . .
C28 C29 C30 123.1(6) . .
C28 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
N4 C30 C29 124.6(6) . .
N4 C30 H30 117.7 . .
C29 C30 H30 117.7 . .
N4 C31 C32 124.4(6) . .
N4 C31 H31 117.8 . .
C32 C31 H31 117.8 . .
C28 C32 C31 119.3(6) . .
C28 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
O1 C33 O2 125.5(4) . .
O1 C33 C34 117.0(3) . .
O2 C33 C34 117.5(3) . .
C35 C34 C39 118.8(4) . .
C35 C34 C33 119.6(4) . .
C39 C34 C33 121.6(4) . .
C34 C35 C36 120.6(4) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C37 C36 C35 120.2(4) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 119.9(4) . .
C36 C37 C40 119.7(4) . .
C38 C37 C40 120.4(4) . .
C37 C38 C39 120.1(4) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C34 120.4(4) . .
C38 C39 H39 119.8 . .
C34 C39 H39 119.8 . .
O4 C40 O3 125.4(4) . .
O4 C40 C37 118.7(4) . .
O3 C40 C37 115.7(3) . .
O3 Cd1 O4 105.83(13) 2_657 4_566
O3 Cd1 O1W 82.62(13) 2_657 .
O4 Cd1 O1W 170.57(11) 4_566 .
O3 Cd1 N4 101.69(15) 2_657 1_456
O4 Cd1 N4 88.56(15) 4_566 1_456
O1W Cd1 N4 93.86(15) . 1_456
O3 Cd1 O1 160.63(11) 2_657 .
O4 Cd1 O1 89.80(11) 4_566 .
O1W Cd1 O1 81.10(11) . .
N4 Cd1 O1 89.85(13) 1_456 .
O3 Cd1 N1 87.68(15) 2_657 .
O4 Cd1 N1 81.74(13) 4_566 .
O1W Cd1 N1 94.64(13) . .
N4 Cd1 N1 168.08(16) 1_456 .
O1 Cd1 N1 83.24(12) . .
C1 N1 C5 117.4(4) . .
C1 N1 Cd1 119.9(3) . .
C5 N1 Cd1 122.4(3) . .
C15 N2 C14 114.9(6) . .
C25 N3 C26 115.0(5) . .
C30 N4 C31 113.6(5) . .
C30 N4 Cd1 124.0(4) . 1_654
C31 N4 Cd1 122.2(4) . 1_654
C33 O1 Cd1 129.0(3) . .
C40 O3 Cd1 126.7(3) . 2_647
C40 O4 Cd1 149.4(3) . 4_565
C17 O5 C10 118.7(4) . .
Cd1 O1W H1W1 109.5 . .
Cd1 O1W H1W2 109.4 . .
H1W1 O1W H1W2 109.5 . .
H3WD O3W H3WB 109.5 . .
H2WA O2W H2WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.322(6) .
C1 C2 1.378(6) .
C1 H1 0.9300 .
C2 C3 1.389(6) .
C2 H2 0.9300 .
C3 C4 1.385(7) .
C3 C6 1.487(6) .
C4 C5 1.380(6) .
C4 H4 0.9300 .
C5 N1 1.336(6) .
C5 H5 0.9300 .
C6 C7 1.401(7) .
C6 C11 1.394(6) .
C7 C8 1.388(6) .
C7 H7 0.9300 .
C8 C9 1.394(7) .
C8 C12 1.487(7) .
C9 C10 1.380(7) .
C9 H9 0.9300 .
C10 C11 1.365(6) .
C10 O5 1.405(6) .
C11 H11 0.9300 .
C12 C16 1.359(7) .
C12 C13 1.383(8) .
C13 C14 1.373(8) .
C13 H13 0.9300 .
C14 N2 1.320(8) .
C14 H14 0.9300 .
C15 N2 1.292(9) .
C15 C16 1.403(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.379(6) .
C17 C18 1.384(7) .
C17 O5 1.386(6) .
C18 C19 1.397(7) .
C18 H18 0.9300 .
C19 C20 1.398(6) .
C19 C23 1.496(7) .
C20 C21 1.394(7) .
C20 H20 0.9300 .
C21 C22 1.405(7) .
C21 C28 1.487(6) .
C22 H22 0.9300 .
C23 C27 1.381(7) .
C23 C24 1.380(7) .
C24 C25 1.375(8) .
C24 H24 0.9300 .
C25 N3 1.319(8) .
C25 H25 0.9300 .
C26 N3 1.334(7) .
C26 C27 1.373(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.295(8) .
C28 C32 1.395(8) .
C29 C30 1.391(8) .
C29 H29 0.9300 .
C30 N4 1.249(7) .
C30 H30 0.9300 .
C31 N4 1.299(8) .
C31 C32 1.387(8) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O1 1.247(5) .
C33 O2 1.265(5) .
C33 C34 1.511(6) .
C34 C35 1.391(6) .
C34 C39 1.389(6) .
C35 C36 1.387(6) .
C35 H35 0.9300 .
C36 C37 1.377(6) .
C36 H36 0.9300 .
C37 C38 1.383(6) .
C37 C40 1.521(6) .
C38 C39 1.393(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O4 1.233(5) .
C40 O3 1.250(5) .
Cd1 O3 2.214(3) 2_657
Cd1 O4 2.291(3) 4_566
Cd1 O1W 2.313(3) .
Cd1 N4 2.322(4) 1_456
Cd1 O1 2.330(3) .
Cd1 N1 2.362(4) .
N4 Cd1 2.322(4) 1_654
O3 Cd1 2.214(3) 2_647
O4 Cd1 2.291(3) 4_565
O1W H1W1 0.9600 .
O1W H1W2 0.9600 .
O3W H3WD 0.8500 .
O3W H3WB 0.8500 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
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 0.4(8) . .
C1 C2 C3 C4 1.8(7) . .
C1 C2 C3 C6 -177.3(4) . .
C2 C3 C4 C5 -2.8(7) . .
C6 C3 C4 C5 176.3(4) . .
C3 C4 C5 N1 1.7(7) . .
C2 C3 C6 C7 -29.4(7) . .
C4 C3 C6 C7 151.5(5) . .
C2 C3 C6 C11 149.8(5) . .
C4 C3 C6 C11 -29.2(7) . .
C11 C6 C7 C8 -1.1(7) . .
C3 C6 C7 C8 178.1(4) . .
C6 C7 C8 C9 1.6(7) . .
C6 C7 C8 C12 -176.6(5) . .
C7 C8 C9 C10 -0.6(7) . .
C12 C8 C9 C10 177.6(5) . .
C8 C9 C10 C11 -0.9(7) . .
C8 C9 C10 O5 176.6(4) . .
C9 C10 C11 C6 1.4(7) . .
O5 C10 C11 C6 -176.2(4) . .
C7 C6 C11 C10 -0.4(7) . .
C3 C6 C11 C10 -179.6(4) . .
C7 C8 C12 C16 -154.7(6) . .
C9 C8 C12 C16 27.1(9) . .
C7 C8 C12 C13 24.7(8) . .
C9 C8 C12 C13 -153.5(6) . .
C16 C12 C13 C14 0.0(10) . .
C8 C12 C13 C14 -179.4(6) . .
C12 C13 C14 N2 -1.7(12) . .
C13 C12 C16 C15 0.0(10) . .
C8 C12 C16 C15 179.4(6) . .
N2 C15 C16 C12 1.8(14) . .
C22 C17 C18 C19 0.1(8) . .
O5 C17 C18 C19 175.7(5) . .
C17 C18 C19 C20 -1.0(8) . .
C17 C18 C19 C23 176.8(5) . .
C18 C19 C20 C21 1.1(8) . .
C23 C19 C20 C21 -176.7(5) . .
C19 C20 C21 C22 -0.3(8) . .
C19 C20 C21 C28 177.3(5) . .
C18 C17 C22 C21 0.7(8) . .
O5 C17 C22 C21 -175.1(5) . .
C20 C21 C22 C17 -0.6(8) . .
C28 C21 C22 C17 -178.2(5) . .
C18 C19 C23 C27 -149.8(6) . .
C20 C19 C23 C27 28.0(8) . .
C18 C19 C23 C24 27.6(8) . .
C20 C19 C23 C24 -154.7(6) . .
C27 C23 C24 C25 1.4(9) . .
C19 C23 C24 C25 -176.1(6) . .
C23 C24 C25 N3 -1.2(11) . .
C24 C23 C27 C26 -0.6(9) . .
C19 C23 C27 C26 177.0(5) . .
N3 C26 C27 C23 -0.5(10) . .
C20 C21 C28 C29 -171.7(7) . .
C22 C21 C28 C29 5.8(10) . .
C20 C21 C28 C32 21.7(10) . .
C22 C21 C28 C32 -160.8(7) . .
C32 C28 C29 C30 -14.1(12) . .
C21 C28 C29 C30 178.1(7) . .
C28 C29 C30 N4 -1.6(14) . .
C29 C28 C32 C31 16.3(11) . .
C21 C28 C32 C31 -175.5(7) . .
N4 C31 C32 C28 -4.1(13) . .
O1 C33 C34 C35 -20.3(6) . .
O2 C33 C34 C35 159.4(4) . .
O1 C33 C34 C39 158.6(4) . .
O2 C33 C34 C39 -21.7(6) . .
C39 C34 C35 C36 1.0(7) . .
C33 C34 C35 C36 179.9(4) . .
C34 C35 C36 C37 0.1(8) . .
C35 C36 C37 C38 -2.2(7) . .
C35 C36 C37 C40 175.4(4) . .
C36 C37 C38 C39 3.2(7) . .
C40 C37 C38 C39 -174.4(4) . .
C37 C38 C39 C34 -2.0(7) . .
C35 C34 C39 C38 0.0(7) . .
C33 C34 C39 C38 -178.9(4) . .
C36 C37 C40 O4 -164.8(4) . .
C38 C37 C40 O4 12.8(6) . .
C36 C37 C40 O3 11.5(6) . .
C38 C37 C40 O3 -171.0(4) . .
C2 C1 N1 C5 -1.6(7) . .
C2 C1 N1 Cd1 173.4(4) . .
C4 C5 N1 C1 0.6(7) . .
C4 C5 N1 Cd1 -174.4(4) . .
O3 Cd1 N1 C1 152.8(4) 2_657 .
O4 Cd1 N1 C1 46.4(4) 4_566 .
O1W Cd1 N1 C1 -124.8(4) . .
N4 Cd1 N1 C1 10.6(9) 1_456 .
O1 Cd1 N1 C1 -44.4(4) . .
O3 Cd1 N1 C5 -32.4(4) 2_657 .
O4 Cd1 N1 C5 -138.8(4) 4_566 .
O1W Cd1 N1 C5 50.0(4) . .
N4 Cd1 N1 C5 -174.6(6) 1_456 .
O1 Cd1 N1 C5 130.4(4) . .
C16 C15 N2 C14 -3.3(14) . .
C13 C14 N2 C15 3.2(12) . .
C24 C25 N3 C26 0.1(11) . .
C27 C26 N3 C25 0.8(10) . .
C29 C30 N4 C31 14.7(12) . .
C29 C30 N4 Cd1 -170.8(6) . 1_654
C32 C31 N4 C30 -11.6(12) . .
C32 C31 N4 Cd1 173.8(6) . 1_654
O2 C33 O1 Cd1 -27.6(6) . .
C34 C33 O1 Cd1 152.0(3) . .
O3 Cd1 O1 C33 8.1(6) 2_657 .
O4 Cd1 O1 C33 -136.2(4) 4_566 .
O1W Cd1 O1 C33 41.3(4) . .
N4 Cd1 O1 C33 135.2(4) 1_456 .
N1 Cd1 O1 C33 -54.5(4) . .
O4 C40 O3 Cd1 -12.1(7) . 2_647
C37 C40 O3 Cd1 171.9(3) . 2_647
O3 C40 O4 Cd1 97.7(7) . 4_565
C37 C40 O4 Cd1 -86.4(6) . 4_565
C22 C17 O5 C10 -131.1(5) . .
C18 C17 O5 C10 53.0(6) . .
C11 C10 O5 C17 -121.6(5) . .
C9 C10 O5 C17 60.8(6) . .
