#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513459.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_4513459
loop_
_publ_author_name
'Pal, Tapan K.'
'Katoch, Rajesh'
'Garg, Ashish'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Metal--Organic Frameworks Built from a Linear Rigid Dicarboxylate and
 Different Colinkers: Trap of the Keto Form of Ethylacetoacetate,
 Luminescence and Ferroelectric Studies
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4526
_journal_paper_doi               10.1021/acs.cgd.5b00784
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C66 H32 Cd3 N16 O36'
_chemical_formula_sum            'C66 H32 Cd3 N16 O36'
_chemical_formula_weight         1962.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000
_cell_angle_beta                 107.568(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   27.720(5)
_cell_length_b                   11.138(5)
_cell_length_c                   25.075(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.92
_cell_volume                     7381(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  /w-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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19190
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0517
_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)+(0.0550P)²+10.8979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                4865
_reflns_number_total             6840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00784_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513455--4513460.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4513459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cd1 Cd 0.5000 0.0000 0.5000 0.03080(16) Uani 1 2 d S
Cd2 Cd 0.514268(14) 0.36524(4) 0.559406(16) 0.03110(14) Uani 1 1 d .
C1 C 0.50244(18) 0.2915(5) 0.4513(2) 0.0289(12) Uani 1 1 d .
C2 C 0.50044(19) 0.2680(5) 0.3915(2) 0.0330(12) Uani 1 1 d .
C3 C 0.4722(2) 0.3432(5) 0.3499(2) 0.0382(14) Uani 1 1 d .
H3 H 0.4538 0.4060 0.3585 0.046 Uiso 1 1 calc R
C4 C 0.4716(2) 0.3243(5) 0.2956(2) 0.0368(13) Uani 1 1 d .
C5 C 0.49840(19) 0.2346(5) 0.2794(2) 0.0351(13) Uani 1 1 d .
C6 C 0.5260(2) 0.1610(5) 0.3227(2) 0.0382(14) Uani 1 1 d .
C7 C 0.5268(2) 0.1740(5) 0.3774(2) 0.0344(13) Uani 1 1 d .
H7 H 0.5447 0.1203 0.4046 0.041 Uiso 1 1 calc R
C8 C 0.54032(19) 0.1235(6) 0.6269(2) 0.0347(13) Uani 1 1 d .
C9 C 0.58704(19) 0.0813(5) 0.6719(2) 0.0319(12) Uani 1 1 d .
C10 C 0.6127(2) 0.1525(5) 0.7170(2) 0.0349(13) Uani 1 1 d .
H10 H 0.6005 0.2283 0.7216 0.042 Uiso 1 1 calc R
C11 C 0.6564(2) 0.1097(5) 0.7550(2) 0.0352(13) Uani 1 1 d .
C12 C 0.6786(2) -0.0002(5) 0.7495(2) 0.0353(13) Uani 1 1 d .
C13 C 0.6508(2) -0.0692(5) 0.7045(2) 0.0374(14) Uani 1 1 d .
C14 C 0.6060(2) -0.0319(5) 0.6666(2) 0.0375(13) Uani 1 1 d .
H14 H 0.5885 -0.0824 0.6377 0.045 Uiso 1 1 calc R
C15 C 0.6181(2) 0.3860(6) 0.6054(3) 0.0461(16) Uani 1 1 d .
C16 C 0.6710(2) 0.4122(5) 0.6439(2) 0.0374(14) Uani 1 1 d .
C17 C 0.6776(2) 0.4723(5) 0.6931(3) 0.0397(14) Uani 1 1 d .
H17 H 0.6495 0.4958 0.7036 0.048 Uiso 1 1 calc R
C18 C 0.7256(2) 0.4982(5) 0.7274(2) 0.0351(13) Uani 1 1 d .
C19 C 0.76938(19) 0.4649(5) 0.7137(2) 0.0355(13) Uani 1 1 d .
C20 C 0.7606(2) 0.4009(6) 0.6639(3) 0.0421(15) Uani 1 1 d .
C21 C 0.7127(2) 0.3742(5) 0.6294(3) 0.0444(15) Uani 1 1 d .
H21 H 0.7086 0.3308 0.5967 0.053 Uiso 1 1 calc R
C22 C 0.6212(2) 0.0379(6) 0.5401(3) 0.0479(16) Uani 1 1 d .
H22 H 0.6123 0.0899 0.5647 0.058 Uiso 1 1 calc R
C23 C 0.6715(2) 0.0273(6) 0.5441(3) 0.0556(18) Uani 1 1 d .
H23 H 0.6957 0.0703 0.5711 0.067 Uiso 1 1 calc R
C24 C 0.6863(2) -0.0491(6) 0.5070(3) 0.0443(15) Uani 1 1 d .
C25 C 0.6469(2) -0.1081(6) 0.4674(3) 0.0481(16) Uani 1 1 d .
H25 H 0.6539 -0.1572 0.4406 0.058 Uiso 1 1 calc R
C26 C 0.5977(2) -0.0936(5) 0.4680(3) 0.0419(15) Uani 1 1 d .
H26 H 0.5725 -0.1367 0.4421 0.050 Uiso 1 1 calc R
C27 C 0.7391(2) -0.0664(6) 0.5084(3) 0.0551(18) Uani 1 1 d .
H27 H 0.7448 -0.0984 0.4766 0.066 Uiso 1 1 calc R
C28 C 0.7794(2) -0.0405(7) 0.5508(3) 0.0600(19) Uani 1 1 d .
H28 H 0.7739 -0.0072 0.5824 0.072 Uiso 1 1 calc R
C29 C 0.8327(2) -0.0601(6) 0.5521(3) 0.0482(16) Uani 1 1 d .
C30 C 0.8470(2) -0.0727(7) 0.5047(3) 0.0581(19) Uani 1 1 d .
H30 H 0.8228 -0.0670 0.4699 0.070 Uiso 1 1 calc R
C31 C 0.8966(2) -0.0939(6) 0.5079(3) 0.0547(18) Uani 1 1 d .
H31 H 0.9052 -0.1019 0.4749 0.066 Uiso 1 1 calc R
C32 C 0.8697(2) -0.0683(7) 0.6018(3) 0.065(2) Uani 1 1 d .
H32 H 0.8618 -0.0584 0.6351 0.079 Uiso 1 1 calc R
C33 C 0.9189(2) -0.0912(6) 0.6031(3) 0.0540(18) Uani 1 1 d .
H33 H 0.9434 -0.0986 0.6377 0.065 Uiso 1 1 calc R
N1 N 0.4411(2) 0.4098(6) 0.2537(2) 0.0598(16) Uani 1 1 d .
N2 N 0.5550(2) 0.0597(5) 0.3101(2) 0.0492(14) Uani 1 1 d .
N3 N 0.6702(2) -0.1860(5) 0.6927(3) 0.0598(16) Uani 1 1 d .
N4 N 0.6802(2) 0.1869(5) 0.8033(2) 0.0514(14) Uani 1 1 d .
N5 N 0.8034(2) 0.3596(6) 0.6449(3) 0.0639(17) Uani 1 1 d .
N6 N 0.7292(2) 0.5589(5) 0.7805(2) 0.0525(14) Uani 1 1 d .
N7 N 0.58410(16) -0.0219(4) 0.5031(2) 0.0381(11) Uani 1 1 d .
N8 N 0.93311(17) -0.1033(4) 0.5570(2) 0.0386(11) Uani 1 1 d .
O1 O 0.50675(14) 0.2063(3) 0.48522(15) 0.0372(9) Uani 1 1 d .
O2 O 0.49917(14) 0.3986(3) 0.46486(15) 0.0370(9) Uani 1 1 d .
O3 O 0.4407(3) 0.5148(6) 0.2677(3) 0.114(2) Uani 1 1 d .
O4 O 0.4175(2) 0.3739(5) 0.2083(2) 0.0856(18) Uani 1 1 d .
O5 O 0.5759(3) -0.0085(5) 0.3474(2) 0.104(2) Uani 1 1 d .
O6 O 0.55811(18) 0.0496(5) 0.26359(18) 0.0692(15) Uani 1 1 d .
O7 O 0.52625(14) 0.2294(4) 0.62998(16) 0.0455(10) Uani 1 1 d .
O8 O 0.52093(14) 0.0483(4) 0.59026(16) 0.0465(11) Uani 1 1 d .
O9 O 0.6409(2) -0.2538(5) 0.6624(3) 0.129(3) Uani 1 1 d .
O10 O 0.71356(19) -0.2116(5) 0.7126(3) 0.0906(19) Uani 1 1 d .
O11 O 0.6753(2) 0.2950(5) 0.7959(2) 0.0794(16) Uani 1 1 d .
O12 O 0.7024(2) 0.1413(5) 0.8481(2) 0.0757(16) Uani 1 1 d .
O13 O 0.61128(16) 0.3088(4) 0.56942(19) 0.0656(14) Uani 1 1 d .
O14 O 0.58350(14) 0.4482(4) 0.61428(19) 0.0566(12) Uani 1 1 d .
O15 O 0.7960(2) 0.3403(8) 0.5967(3) 0.139(3) Uani 1 1 d .
O16 O 0.84329(19) 0.3440(5) 0.6799(2) 0.0877(19) Uani 1 1 d .
O17 O 0.6908(2) 0.5776(7) 0.7914(3) 0.111(2) Uani 1 1 d .
O18 O 0.76868(19) 0.5898(6) 0.8111(2) 0.101(2) 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
O8 Cd1 O8 180.000(1) . 5_656
O8 Cd1 N7 87.70(15) . 5_656
O8 Cd1 N7 92.30(15) 5_656 5_656
O8 Cd1 N7 92.30(15) . .
O8 Cd1 N7 87.70(15) 5_656 .
N7 Cd1 N7 180.0(2) 5_656 .
O8 Cd1 O1 85.13(14) . .
O8 Cd1 O1 94.87(14) 5_656 .
N7 Cd1 O1 91.08(15) 5_656 .
N7 Cd1 O1 88.92(15) . .
O8 Cd1 O1 94.87(14) . 5_656
O8 Cd1 O1 85.13(14) 5_656 5_656
N7 Cd1 O1 88.92(15) 5_656 5_656
N7 Cd1 O1 91.08(15) . 5_656
O1 Cd1 O1 180.000(1) . 5_656
O14 Cd2 N8 128.68(17) . 3_455
O14 Cd2 O7 84.14(16) . .
N8 Cd2 O7 91.96(15) 3_455 .
O14 Cd2 O2 115.35(16) . .
N8 Cd2 O2 94.44(15) 3_455 .
O7 Cd2 O2 147.58(14) . .
O14 Cd2 O1 128.07(14) . .
N8 Cd2 O1 103.23(15) 3_455 .
O7 Cd2 O1 93.84(14) . .
O2 Cd2 O1 53.76(12) . .
O14 Cd2 C1 124.27(16) . .
N8 Cd2 C1 101.44(16) 3_455 .
O7 Cd2 C1 120.87(15) . .
O2 Cd2 C1 26.80(14) . .
O1 Cd2 C1 27.05(13) . .
O2 C1 O1 122.4(5) . .
O2 C1 C2 116.9(5) . .
O1 C1 C2 120.7(5) . .
O2 C1 Cd2 56.3(3) . .
O1 C1 Cd2 66.4(3) . .
C2 C1 Cd2 171.3(4) . .
C7 C2 C3 119.2(5) . .
C7 C2 C1 121.5(5) . .
C3 C2 C1 119.3(5) . .
C4 C3 C2 119.4(5) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 123.9(5) . .
C3 C4 N1 116.1(5) . .
C5 C4 N1 120.0(5) . .
C4 C5 C6 114.5(5) . .
C4 C5 C5 119.1(4) . 2_655
C6 C5 C5 125.7(5) . 2_655
C7 C6 C5 123.9(5) . .
C7 C6 N2 116.6(5) . .
C5 C6 N2 119.5(5) . .
C6 C7 C2 119.0(5) . .
C6 C7 H7 120.5 . .
C2 C7 H7 120.5 . .
O8 C8 O7 127.5(5) . .
O8 C8 C9 115.2(5) . .
O7 C8 C9 117.3(5) . .
C10 C9 C14 118.8(5) . .
C10 C9 C8 122.9(5) . .
C14 C9 C8 118.2(5) . .
C11 C10 C9 119.5(5) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 123.8(5) . .
C10 C11 N4 116.7(5) . .
C12 C11 N4 119.5(5) . .
C13 C12 C11 114.3(5) . .
C13 C12 C19 123.2(5) . 4_646
C11 C12 C19 122.2(5) . 4_646
C14 C13 C12 123.7(5) . .
C14 C13 N3 115.8(5) . .
C12 C13 N3 120.4(5) . .
C13 C14 C9 119.7(5) . .
C13 C14 H14 120.2 . .
C9 C14 H14 120.2 . .
O13 C15 O14 124.2(6) . .
O13 C15 C16 120.7(6) . .
O14 C15 C16 115.1(6) . .
C17 C16 C21 119.6(5) . .
C17 C16 C15 120.4(5) . .
C21 C16 C15 120.0(5) . .
C16 C17 C18 120.4(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 122.2(5) . .
C17 C18 N6 116.7(5) . .
C19 C18 N6 121.0(5) . .
C20 C19 C18 115.1(5) . .
C20 C19 C12 123.7(5) . 4_656
C18 C19 C12 121.2(5) . 4_656
C21 C20 C19 123.0(5) . .
C21 C20 N5 116.4(5) . .
C19 C20 N5 120.6(5) . .
C16 C21 C20 119.6(6) . .
C16 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
N7 C22 C23 123.9(6) . .
N7 C22 H22 118.0 . .
C23 C22 H22 118.0 . .
C22 C23 C24 119.7(6) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 115.5(5) . .
C25 C24 C27 121.1(6) . .
C23 C24 C27 123.4(6) . .
C26 C25 C24 120.0(6) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
N7 C26 C25 124.0(6) . .
N7 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
C28 C27 C24 125.9(6) . .
C28 C27 H27 117.0 . .
C24 C27 H27 117.0 . .
C27 C28 C29 125.5(7) . .
C27 C28 H28 117.3 . .
C29 C28 H28 117.3 . .
C32 C29 C30 117.1(6) . .
C32 C29 C28 120.1(6) . .
C30 C29 C28 122.9(6) . .
C29 C30 C31 121.0(6) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
N8 C31 C30 122.0(6) . .
N8 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C29 C32 C33 120.1(6) . .
C29 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
N8 C33 C32 123.1(6) . .
N8 C33 H33 118.4 . .
C32 C33 H33 118.4 . .
O4 N1 O3 122.9(6) . .
O4 N1 C4 119.5(6) . .
O3 N1 C4 117.6(6) . .
O6 N2 O5 122.3(5) . .
O6 N2 C6 118.8(5) . .
O5 N2 C6 118.8(5) . .
O10 N3 O9 121.4(6) . .
O10 N3 C13 120.8(5) . .
O9 N3 C13 117.8(5) . .
O12 N4 O11 123.7(6) . .
O12 N4 C11 119.6(6) . .
O11 N4 C11 116.8(5) . .
O15 N5 O16 123.9(6) . .
O15 N5 C20 118.6(6) . .
O16 N5 C20 117.5(6) . .
O18 N6 O17 121.1(6) . .
O18 N6 C18 121.2(5) . .
O17 N6 C18 117.7(5) . .
C26 N7 C22 116.7(5) . .
C26 N7 Cd1 121.6(4) . .
C22 N7 Cd1 121.6(4) . .
C33 N8 C31 116.7(5) . .
C33 N8 Cd2 123.0(4) . 3_545
C31 N8 Cd2 120.3(4) . 3_545
C1 O1 Cd1 148.4(3) . .
C1 O1 Cd2 86.5(3) . .
Cd1 O1 Cd2 124.21(15) . .
C1 O2 Cd2 96.9(3) . .
C8 O7 Cd2 123.6(4) . .
C8 O8 Cd1 147.0(4) . .
C15 O14 Cd2 103.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.226(4) .
Cd1 O8 2.226(4) 5_656
Cd1 N7 2.322(4) 5_656
Cd1 N7 2.322(4) .
Cd1 O1 2.344(4) .
Cd1 O1 2.344(4) 5_656
Cd2 O14 2.199(4) .
Cd2 N8 2.260(4) 3_455
Cd2 O7 2.275(4) .
Cd2 O2 2.310(4) .
Cd2 O1 2.531(4) .
Cd2 C1 2.756(5) .
C1 O2 1.252(6) .
C1 O1 1.256(6) .
C1 C2 1.505(7) .
C2 C7 1.382(7) .
C2 C3 1.382(7) .
C3 C4 1.372(7) .
C3 H3 0.9300 .
C4 C5 1.377(7) .
C4 N1 1.480(7) .
C5 C6 1.391(8) .
C5 C5 1.502(10) 2_655
C6 C7 1.375(7) .
C6 N2 1.474(7) .
C7 H7 0.9300 .
C8 O8 1.239(7) .
C8 O7 1.253(7) .
C8 C9 1.513(7) .
C9 C10 1.387(7) .
C9 C14 1.387(8) .
C10 C11 1.380(7) .
C10 H10 0.9300 .
C11 C12 1.395(8) .
C11 N4 1.470(7) .
C12 C13 1.390(8) .
C12 C19 1.510(7) 4_646
C13 C14 1.381(7) .
C13 N3 1.472(7) .
C14 H14 0.9300 .
C15 O13 1.220(7) .
C15 O14 1.257(7) .
C15 C16 1.520(8) .
C16 C17 1.368(8) .
C16 C21 1.378(8) .
C17 C18 1.380(7) .
C17 H17 0.9300 .
C18 C19 1.407(7) .
C18 N6 1.469(7) .
C19 C20 1.394(8) .
C19 C12 1.510(7) 4_656
C20 C21 1.381(8) .
C20 N5 1.477(8) .
C21 H21 0.9300 .
C22 N7 1.336(7) .
C22 C23 1.374(8) .
C22 H22 0.9300 .
C23 C24 1.410(8) .
C23 H23 0.9300 .
C24 C25 1.400(8) .
C24 C27 1.466(7) .
C25 C26 1.379(8) .
C25 H25 0.9300 .
C26 N7 1.325(7) .
C26 H26 0.9300 .
C27 C28 1.319(9) .
C27 H27 0.9300 .
C28 C29 1.486(8) .
C28 H28 0.9300 .
C29 C32 1.357(9) .
C29 C30 1.367(9) .
C30 C31 1.375(8) .
C30 H30 0.9300 .
C31 N8 1.341(7) .
C31 H31 0.9300 .
C32 C33 1.379(8) .
C32 H32 0.9300 .
C33 N8 1.336(7) .
C33 H33 0.9300 .
N1 O4 1.197(7) .
N1 O3 1.224(8) .
N2 O6 1.201(6) .
N2 O5 1.208(6) .
N3 O10 1.189(6) .
N3 O9 1.196(7) .
N4 O12 1.218(6) .
N4 O11 1.220(7) .
N5 O15 1.182(7) .
N5 O16 1.200(7) .
N6 O18 1.181(6) .
N6 O17 1.194(7) .
N8 Cd2 2.260(4) 3_545
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
O14 Cd2 C1 O2 -78.5(3) . .
N8 Cd2 C1 O2 77.0(3) 3_455 .
O7 Cd2 C1 O2 176.3(3) . .
O1 Cd2 C1 O2 173.7(5) . .
O14 Cd2 C1 O1 107.8(3) . .
N8 Cd2 C1 O1 -96.7(3) 3_455 .
O7 Cd2 C1 O1 2.6(3) . .
O2 Cd2 C1 O1 -173.7(5) . .
O14 Cd2 C1 C2 -38(2) . .
N8 Cd2 C1 C2 117(2) 3_455 .
O7 Cd2 C1 C2 -144(2) . .
O2 Cd2 C1 C2 40(2) . .
O1 Cd2 C1 C2 -146(2) . .
O2 C1 C2 C7 147.7(5) . .
O1 C1 C2 C7 -32.9(7) . .
Cd2 C1 C2 C7 111(2) . .
O2 C1 C2 C3 -31.4(7) . .
O1 C1 C2 C3 148.0(5) . .
Cd2 C1 C2 C3 -68(2) . .
C7 C2 C3 C4 -1.2(8) . .
C1 C2 C3 C4 177.9(5) . .
C2 C3 C4 C5 -1.0(9) . .
C2 C3 C4 N1 -179.1(5) . .
C3 C4 C5 C6 1.3(8) . .
N1 C4 C5 C6 179.3(6) . .
C3 C4 C5 C5 -170.2(6) . 2_655
N1 C4 C5 C5 7.9(9) . 2_655
C4 C5 C6 C7 0.6(8) . .
C5 C5 C6 C7 171.4(5) 2_655 .
C4 C5 C6 N2 178.3(5) . .
C5 C5 C6 N2 -10.9(9) 2_655 .
C5 C6 C7 C2 -2.7(9) . .
N2 C6 C7 C2 179.6(5) . .
C3 C2 C7 C6 2.9(8) . .
C1 C2 C7 C6 -176.2(5) . .
O8 C8 C9 C10 -178.1(5) . .
O7 C8 C9 C10 3.3(7) . .
O8 C8 C9 C14 4.3(7) . .
O7 C8 C9 C14 -174.2(5) . .
C14 C9 C10 C11 0.6(8) . .
C8 C9 C10 C11 -176.9(5) . .
C9 C10 C11 C12 3.4(8) . .
C9 C10 C11 N4 -176.9(5) . .
C10 C11 C12 C13 -4.8(8) . .
N4 C11 C12 C13 175.5(5) . .
C10 C11 C12 C19 169.7(5) . 4_646
N4 C11 C12 C19 -10.0(8) . 4_646
C11 C12 C13 C14 2.5(8) . .
C19 C12 C13 C14 -172.0(5) 4_646 .
C11 C12 C13 N3 178.4(5) . .
C19 C12 C13 N3 3.9(9) 4_646 .
C12 C13 C14 C9 1.3(9) . .
N3 C13 C14 C9 -174.8(5) . .
C10 C9 C14 C13 -2.9(8) . .
C8 C9 C14 C13 174.8(5) . .
O13 C15 C16 C17 -161.6(6) . .
O14 C15 C16 C17 17.8(8) . .
O13 C15 C16 C21 17.7(9) . .
O14 C15 C16 C21 -162.9(6) . .
C21 C16 C17 C18 2.1(9) . .
C15 C16 C17 C18 -178.7(5) . .
C16 C17 C18 C19 0.1(9) . .
C16 C17 C18 N6 -177.8(5) . .
C17 C18 C19 C20 -1.8(9) . .
N6 C18 C19 C20 175.9(5) . .
C17 C18 C19 C12 176.9(5) . 4_656
N6 C18 C19 C12 -5.4(9) . 4_656
C18 C19 C20 C21 1.6(9) . .
C12 C19 C20 C21 -177.1(6) 4_656 .
C18 C19 C20 N5 -179.4(6) . .
C12 C19 C20 N5 1.9(9) 4_656 .
C17 C16 C21 C20 -2.3(9) . .
C15 C16 C21 C20 178.4(5) . .
C19 C20 C21 C16 0.4(10) . .
N5 C20 C21 C16 -178.6(6) . .
N7 C22 C23 C24 1.0(11) . .
C22 C23 C24 C25 1.0(10) . .
C22 C23 C24 C27 -179.7(6) . .
C23 C24 C25 C26 -2.7(9) . .
C27 C24 C25 C26 177.9(6) . .
C24 C25 C26 N7 2.7(10) . .
C25 C24 C27 C28 -162.3(7) . .
C23 C24 C27 C28 18.3(12) . .
C24 C27 C28 C29 179.0(6) . .
C27 C28 C29 C32 -158.3(8) . .
C27 C28 C29 C30 20.6(12) . .
C32 C29 C30 C31 0.6(11) . .
C28 C29 C30 C31 -178.3(7) . .
C29 C30 C31 N8 0.1(11) . .
C30 C29 C32 C33 -1.4(11) . .
C28 C29 C32 C33 177.4(7) . .
C29 C32 C33 N8 1.7(12) . .
C3 C4 N1 O4 -142.1(6) . .
C5 C4 N1 O4 39.7(9) . .
C3 C4 N1 O3 36.7(9) . .
C5 C4 N1 O3 -141.5(7) . .
C7 C6 N2 O6 -175.1(6) . .
C5 C6 N2 O6 7.0(9) . .
C7 C6 N2 O5 3.0(9) . .
C5 C6 N2 O5 -174.9(6) . .
C14 C13 N3 O10 159.3(7) . .
C12 C13 N3 O10 -16.9(10) . .
C14 C13 N3 O9 -20.4(9) . .
C12 C13 N3 O9 163.3(7) . .
C10 C11 N4 O12 147.0(6) . .
C12 C11 N4 O12 -33.3(8) . .
C10 C11 N4 O11 -31.2(8) . .
C12 C11 N4 O11 148.5(6) . .
C21 C20 N5 O15 22.4(10) . .
C19 C20 N5 O15 -156.6(8) . .
C21 C20 N5 O16 -155.4(6) . .
C19 C20 N5 O16 25.6(10) . .
C17 C18 N6 O18 -176.1(7) . .
C19 C18 N6 O18 6.0(10) . .
C17 C18 N6 O17 2.7(9) . .
C19 C18 N6 O17 -175.1(7) . .
C25 C26 N7 C22 -0.7(9) . .
C25 C26 N7 Cd1 178.8(5) . .
C23 C22 N7 C26 -1.2(9) . .
C23 C22 N7 Cd1 179.3(5) . .
O8 Cd1 N7 C26 153.5(4) . .
O8 Cd1 N7 C26 -26.5(4) 5_656 .
N7 Cd1 N7 C26 -25(74) 5_656 .
O1 Cd1 N7 C26 -121.4(4) . .
O1 Cd1 N7 C26 58.6(4) 5_656 .
O8 Cd1 N7 C22 -27.0(5) . .
O8 Cd1 N7 C22 153.0(5) 5_656 .
N7 Cd1 N7 C22 154(74) 5_656 .
O1 Cd1 N7 C22 58.0(5) . .
O1 Cd1 N7 C22 -122.0(5) 5_656 .
C32 C33 N8 C31 -1.0(10) . .
C32 C33 N8 Cd2 177.9(6) . 3_545
C30 C31 N8 C33 0.1(10) . .
C30 C31 N8 Cd2 -178.9(5) . 3_545
O2 C1 O1 Cd1 161.5(4) . .
C2 C1 O1 Cd1 -17.9(9) . .
Cd2 C1 O1 Cd1 167.7(6) . .
O2 C1 O1 Cd2 -6.2(5) . .
C2 C1 O1 Cd2 174.4(4) . .
O8 Cd1 O1 C1 -176.8(7) . .
O8 Cd1 O1 C1 3.2(7) 5_656 .
N7 Cd1 O1 C1 -89.2(7) 5_656 .
N7 Cd1 O1 C1 90.8(7) . .
O1 Cd1 O1 C1 40(100) 5_656 .
O8 Cd1 O1 Cd2 -11.62(19) . .
O8 Cd1 O1 Cd2 168.38(19) 5_656 .
N7 Cd1 O1 Cd2 76.0(2) 5_656 .
N7 Cd1 O1 Cd2 -104.0(2) . .
O1 Cd1 O1 Cd2 -155(100) 5_656 .
O14 Cd2 O1 C1 -92.2(3) . .
N8 Cd2 O1 C1 89.3(3) 3_455 .
O7 Cd2 O1 C1 -177.8(3) . .
O2 Cd2 O1 C1 3.5(3) . .
O14 Cd2 O1 Cd1 95.5(2) . .
N8 Cd2 O1 Cd1 -83.0(2) 3_455 .
O7 Cd2 O1 Cd1 9.96(19) . .
O2 Cd2 O1 Cd1 -168.7(3) . .
C1 Cd2 O1 Cd1 -172.3(4) . .
O1 C1 O2 Cd2 6.9(5) . .
C2 C1 O2 Cd2 -173.7(4) . .
O14 Cd2 O2 C1 116.4(3) . .
N8 Cd2 O2 C1 -106.7(3) 3_455 .
O7 Cd2 O2 C1 -6.0(4) . .
O1 Cd2 O2 C1 -3.6(3) . .
O8 C8 O7 Cd2 -53.4(7) . .
C9 C8 O7 Cd2 124.9(4) . .
O14 Cd2 O7 C8 -108.4(4) . .
N8 Cd2 O7 C8 122.9(4) 3_455 .
O2 Cd2 O7 C8 21.4(6) . .
O1 Cd2 O7 C8 19.5(4) . .
C1 Cd2 O7 C8 18.3(5) . .
O7 C8 O8 Cd1 60.8(10) . .
C9 C8 O8 Cd1 -117.6(6) . .
O8 Cd1 O8 C8 124(100) 5_656 .
N7 Cd1 O8 C8 -110.9(7) 5_656 .
N7 Cd1 O8 C8 69.1(7) . .
O1 Cd1 O8 C8 -19.6(7) . .
O1 Cd1 O8 C8 160.4(7) 5_656 .
O13 C15 O14 Cd2 7.2(8) . .
C16 C15 O14 Cd2 -172.2(4) . .
N8 Cd2 O14 C15 169.1(4) 3_455 .
O7 Cd2 O14 C15 81.3(4) . .
O2 Cd2 O14 C15 -71.6(4) . .
O1 Cd2 O14 C15 -9.0(5) . .
C1 Cd2 O14 C15 -42.3(5) . .
