#------------------------------------------------------------------------------
#$Date: 2016-09-13 09:16:47 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226534.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_7226534
loop_
_publ_author_name
'Karmakar, Anirban'
'Rúbio, Guilherme M. D. M.'
'Guedes da Silva, M. Fátima C.'
'Ribeiro, Ana'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 ZnII and CdII MOFs based on Amidoisophthalic acid ligand: Synthesis,
 Structure and Catalytic Application in Transesterification
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17518J
_journal_year                    2016
_chemical_formula_sum            'C27 H23 Cd N5 O7'
_chemical_formula_weight         641.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-07-05 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.006(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0001(6)
_cell_length_b                   10.0706(5)
_cell_length_c                   20.0881(10)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.30
_cell_volume                     2540.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+1.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4528
_reflns_number_total             5210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra17518j2.cif
_cod_data_source_block           5
_cod_database_code               7226534
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.852
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O2 O 0.46381(17) 0.7016(2) -0.11558(11) 0.0428(5) Uani 1 1 d . .
Cd1 Cd 0.52851(2) 0.55710(2) 0.09085(2) 0.02819(8) Uani 1 1 d . .
N2 N 0.70761(19) 0.5415(2) 0.13179(12) 0.0324(5) Uani 1 1 d . .
N3 N 1.2647(2) 0.4663(4) 0.26172(19) 0.0640(9) Uani 1 1 d . .
O1 O 0.56750(17) 0.60349(18) -0.02504(10) 0.0366(5) Uani 1 1 d . .
O5 O 0.38052(17) 0.69525(18) 0.04739(12) 0.0447(5) Uani 1 1 d . .
O6 O 0.52925(16) 0.79101(19) 0.10443(11) 0.0389(5) Uani 1 1 d . .
N1 N 0.8739(2) 0.9216(2) 0.04623(14) 0.0383(6) Uani 1 1 d . .
O7 O 0.92569(18) 1.1353(2) 0.06916(13) 0.0509(6) Uani 1 1 d . .
C4 C 0.6138(2) 1.0692(2) -0.04739(14) 0.0278(5) Uani 1 1 d . .
O3 O 0.4900(2) 0.5363(2) 0.19705(12) 0.0522(6) Uani 1 1 d . .
O8 O 0.9034(2) 0.6240(3) 1.00760(17) 0.0699(8) Uani 1 1 d . .
C21 C 0.7575(3) 0.4279(3) 0.12546(18) 0.0420(7) Uani 1 1 d . .
H21 H 0.7173 0.3562 0.1039 0.050 Uiso 1 1 calc R U
C20 C 0.8662(3) 0.4127(3) 0.14962(18) 0.0427(7) Uani 1 1 d . .
H20 H 0.8981 0.3325 0.1436 0.051 Uiso 1 1 calc R U
C19 C 0.9273(2) 0.5166(3) 0.18271(15) 0.0354(6) Uani 1 1 d . .
C18 C 0.8754(2) 0.6345(3) 0.18928(16) 0.0413(7) Uani 1 1 d . .
H18 H 0.9136 0.7069 0.2117 0.050 Uiso 1 1 calc R U
C17 C 0.7672(2) 0.6432(3) 0.16247(16) 0.0390(7) Uani 1 1 d . .
H17 H 0.7339 0.7237 0.1658 0.047 Uiso 1 1 calc R U
C22 C 1.0447(2) 0.5013(3) 0.20976(16) 0.0388(7) Uani 1 1 d . .
C26 C 1.0987(3) 0.5550(4) 0.27227(18) 0.0521(9) Uani 1 1 d . .
H26 H 1.0626 0.6048 0.2980 0.062 Uiso 1 1 calc R U
C25 C 1.2071(3) 0.5337(5) 0.2960(2) 0.0646(11) Uani 1 1 d . .
H25 H 1.2419 0.5689 0.3387 0.077 Uiso 1 1 calc R U
C24 C 1.2121(3) 0.4171(4) 0.2013(2) 0.0583(10) Uani 1 1 d . .
H24 H 1.2509 0.3707 0.1760 0.070 Uiso 1 1 calc R U
C23 C 1.1039(3) 0.4296(3) 0.1733(2) 0.0488(8) Uani 1 1 d . .
H23 H 1.0712 0.3911 0.1311 0.059 Uiso 1 1 calc R U
C16 C 0.4347(2) 0.7975(2) 0.06795(14) 0.0299(6) Uani 1 1 d . .
C1 C 0.5372(2) 0.7062(3) -0.06310(14) 0.0307(6) Uani 1 1 d . .
C15 C 0.4867(3) 0.6168(4) 0.24312(17) 0.0516(9) Uani 1 1 d . .
H15 H 0.4593 0.5858 0.2786 0.062 Uiso 1 1 calc R U
N4 N 0.5172(3) 0.7396(4) 0.24701(17) 0.0572(9) Uani 1 1 d . .
C2 C 0.5992(2) 0.8327(2) -0.04368(13) 0.0289(5) Uani 1 1 d . .
C7 C 0.7033(2) 0.8261(2) -0.00432(14) 0.0328(6) Uani 1 1 d . .
H7 H 0.7321 0.7443 0.0122 0.039 Uiso 1 1 calc R U
C6 C 0.7659(2) 0.9399(2) 0.01109(15) 0.0322(6) Uani 1 1 d . .
C8 C 0.9471(2) 1.0164(3) 0.07269(15) 0.0349(6) Uani 1 1 d . .
C9 C 1.0560(2) 0.9702(3) 0.11018(16) 0.0367(6) Uani 1 1 d . .
C10 C 1.0823(3) 0.8386(3) 0.1271(2) 0.0524(9) Uani 1 1 d . .
H10 H 1.0316 0.7723 0.1127 0.063 Uiso 1 1 calc R U
C11 C 1.1832(3) 0.8064(4) 0.1652(2) 0.0643(11) Uani 1 1 d . .
H11 H 1.2007 0.7181 0.1761 0.077 Uiso 1 1 calc R U
C12 C 1.2585(3) 0.9040(4) 0.1872(2) 0.0598(10) Uani 1 1 d . .
H12 H 1.3257 0.8819 0.2144 0.072 Uiso 1 1 calc R U
C13 C 1.2342(3) 1.0330(4) 0.1691(2) 0.0619(11) Uani 1 1 d . .
H13 H 1.2856 1.0987 0.1830 0.074 Uiso 1 1 calc R U
C14 C 1.1334(3) 1.0663(3) 0.1299(2) 0.0516(9) Uani 1 1 d . .
H14 H 1.1177 1.1541 0.1169 0.062 Uiso 1 1 calc R U
C5 C 0.7194(2) 1.0621(2) -0.00956(15) 0.0321(6) Uani 1 1 d . .
H5 H 0.7591 1.1395 0.0020 0.039 Uiso 1 1 calc R U
C3 C 0.5542(2) 0.9552(2) -0.06577(14) 0.0282(5) Uani 1 1 d . .
H3 H 0.4844 0.9604 -0.0927 0.034 Uiso 1 1 calc R U
N5 N 0.8600(4) 0.4122(4) 0.9778(2) 0.0728(10) Uani 1 1 d D .
C27 C 0.8384(4) 0.5299(4) 0.9886(2) 0.0674(11) Uani 1 1 d . .
H27 H 0.7666 0.5503 0.9818 0.081 Uiso 1 1 calc R U
H4A H 0.922(2) 0.364(4) 0.976(3) 0.101 Uiso 1 1 d D U
H4B H 0.801(2) 0.360(4) 0.969(3) 0.101 Uiso 1 1 d D U
H5A H 0.537(4) 0.770(5) 0.212(3) 0.101 Uiso 1 1 d . U
H5B H 0.507(4) 0.778(5) 0.279(3) 0.101 Uiso 1 1 d . U
H1N H 0.898(4) 0.840(5) 0.047(3) 0.101 Uiso 1 1 d . U
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
C1 O2 Cd1 83.89(16) . 3_665
O1 Cd1 N2 121.66(8) 3_665 .
O1 Cd1 O3 104.82(8) 3_665 .
N2 Cd1 O3 96.09(9) . .
O1 Cd1 O5 86.05(7) 3_665 .
N2 Cd1 O5 147.27(8) . .
O3 Cd1 O5 92.52(9) . .
O1 Cd1 O6 140.04(7) 3_665 .
N2 Cd1 O6 93.10(7) . .
O3 Cd1 O6 88.81(8) . .
O5 Cd1 O6 55.49(7) . .
O1 Cd1 O1 78.85(7) 3_665 .
N2 Cd1 O1 85.16(8) . .
O3 Cd1 O1 174.56(7) . .
O5 Cd1 O1 83.66(7) . .
O6 Cd1 O1 85.83(7) . .
O1 Cd1 O2 52.54(7) 3_665 3_665
N2 Cd1 O2 83.01(7) . 3_665
O3 Cd1 O2 75.27(8) . 3_665
O5 Cd1 O2 129.71(7) . 3_665
O6 Cd1 O2 163.05(7) . 3_665
O1 Cd1 O2 110.16(6) . 3_665
O1 Cd1 C16 112.79(8) 3_665 .
N2 Cd1 C16 120.09(8) . .
O3 Cd1 C16 92.41(8) . .
O5 Cd1 C16 27.74(8) . .
O6 Cd1 C16 27.84(8) . .
O1 Cd1 C16 82.41(7) . .
O2 Cd1 C16 155.28(8) 3_665 .
C17 N2 C21 117.5(3) . .
C17 N2 Cd1 122.24(19) . .
C21 N2 Cd1 120.23(19) . .
C24 N3 C25 116.1(3) . .
C1 O1 Cd1 101.01(17) . 3_665
C1 O1 Cd1 125.96(17) . .
Cd1 O1 Cd1 101.15(7) 3_665 .
C16 O5 Cd1 91.59(17) . .
C16 O6 Cd1 90.59(15) . .
C8 N1 C6 127.6(2) . .
C8 N1 H1N 116(3) . .
C6 N1 H1N 116(3) . .
C3 C4 C5 120.7(2) . .
C3 C4 C16 120.3(2) . 3_675
C5 C4 C16 119.0(2) . 3_675
C15 O3 Cd1 133.2(3) . .
N2 C21 C20 122.7(3) . .
N2 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C19 C20 C21 119.8(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C19 C18 117.5(3) . .
C20 C19 C22 120.4(3) . .
C18 C19 C22 122.1(3) . .
C17 C18 C19 119.5(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
N2 C17 C18 123.0(3) . .
N2 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C26 C22 C23 117.5(3) . .
C26 C22 C19 121.5(3) . .
C23 C22 C19 121.0(3) . .
C22 C26 C25 119.1(4) . .
C22 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
N3 C25 C26 124.1(4) . .
N3 C25 H25 117.9 . .
C26 C25 H25 117.9 . .
N3 C24 C23 124.8(4) . .
N3 C24 H24 117.6 . .
C23 C24 H24 117.6 . .
C24 C23 C22 118.5(3) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
O5 C16 O6 121.9(2) . .
O5 C16 C4 119.0(2) . 3_675
O6 C16 C4 119.1(2) . 3_675
O5 C16 Cd1 60.67(14) . .
O6 C16 Cd1 61.57(13) . .
C4 C16 Cd1 173.27(19) 3_675 .
O2 C1 O1 122.0(2) . .
O2 C1 C2 120.1(2) . .
O1 C1 C2 117.8(2) . .
O3 C15 N4 126.9(4) . .
O3 C15 H15 116.6 . .
N4 C15 H15 116.6 . .
C15 N4 H5A 116(4) . .
C15 N4 H5B 114(4) . .
H5A N4 H5B 129(5) . .
C7 C2 C3 119.7(2) . .
C7 C2 C1 119.2(2) . .
C3 C2 C1 121.1(2) . .
C2 C7 C6 121.2(2) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C5 C6 C7 118.6(3) . .
C5 C6 N1 124.5(2) . .
C7 C6 N1 116.9(2) . .
O7 C8 N1 122.6(3) . .
O7 C8 C9 120.3(3) . .
N1 C8 C9 117.1(3) . .
C14 C9 C10 119.0(3) . .
C14 C9 C8 116.9(3) . .
C10 C9 C8 124.1(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.5(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 119.9(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 120.0 . .
C9 C14 C13 120.5(3) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C6 C5 C4 120.2(2) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C27 N5 H4A 136(3) . .
C27 N5 H4B 112(3) . .
H4A N5 H4B 112(4) . .
N5 C27 O8 127.0(5) . .
N5 C27 H27 116.5 . .
O8 C27 H27 116.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.226(4) .
O2 Cd1 2.649(2) 3_665
Cd1 O1 2.2509(19) 3_665
Cd1 N2 2.265(2) .
Cd1 O3 2.324(2) .
Cd1 O5 2.352(2) .
Cd1 O6 2.3711(19) .
Cd1 O1 2.551(2) .
Cd1 O2 2.649(2) 3_665
Cd1 C16 2.696(3) .
N2 C17 1.335(4) .
N2 C21 1.337(4) .
N3 C24 1.325(5) .
N3 C25 1.328(6) .
O1 C1 1.286(3) .
O1 Cd1 2.2509(19) 3_665
O5 C16 1.255(3) .
O6 C16 1.259(3) .
N1 C8 1.356(4) .
N1 C6 1.411(4) .
N1 H1N 0.88(5) .
O7 C8 1.227(4) .
C4 C3 1.382(4) .
C4 C5 1.388(4) .
C4 C16 1.495(3) 3_675
O3 C15 1.240(4) .
O8 C27 1.261(5) .
C21 C20 1.378(4) .
C21 H21 0.9300 .
C20 C19 1.377(4) .
C20 H20 0.9300 .
C19 C18 1.389(4) .
C19 C22 1.489(4) .
C18 C17 1.372(4) .
C18 H18 0.9300 .
C17 H17 0.9300 .
C22 C26 1.380(5) .
C22 C23 1.393(5) .
C26 C25 1.383(5) .
C26 H26 0.9300 .
C25 H25 0.9300 .
C24 C23 1.378(5) .
C24 H24 0.9300 .
C23 H23 0.9300 .
C16 C4 1.495(3) 3_675
C1 C2 1.504(4) .
C15 N4 1.295(6) .
C15 H15 0.9300 .
N4 H5A 0.87(5) .
N4 H5B 0.78(5) .
C2 C7 1.380(4) .
C2 C3 1.388(4) .
C7 C6 1.393(4) .
C7 H7 0.9300 .
C6 C5 1.387(4) .
C8 C9 1.495(4) .
C9 C14 1.377(5) .
C9 C10 1.388(4) .
C10 C11 1.375(5) .
C10 H10 0.9300 .
C11 C12 1.376(6) .
C11 H11 0.9300 .
C12 C13 1.364(6) .
C12 H12 0.9300 .
C13 C14 1.384(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C5 H5 0.9300 .
C3 H3 0.9300 .
N5 C27 1.249(5) .
N5 H4A 0.952(19) .
N5 H4B 0.907(19) .
C27 H27 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O2 0.93 2.49 3.118(4) 124.6 3_665
C20 H20 O7 0.93 2.57 3.415(4) 151.9 1_545
C7 H7 O8 0.93 2.56 3.262(4) 132.9 1_554
C5 H5 O7 0.93 2.24 2.835(4) 121.5 .
N5 H4A O8 0.952(19) 2.21(3) 3.036(5) 145(4) 3_767
N5 H4B O5 0.907(19) 2.36(2) 3.222(5) 158(4) 3_666
N4 H5A O6 0.87(5) 2.14(5) 2.954(4) 155(5) .
N4 H5B O2 0.78(5) 2.34(5) 3.073(4) 155(5) 4_576
N1 H1N O8 0.88(5) 2.32(5) 3.144(3) 155(4) 1_554
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
C17 N2 C21 C20 0.5(5) . .
Cd1 N2 C21 C20 -179.8(3) . .
N2 C21 C20 C19 1.0(5) . .
C21 C20 C19 C18 -0.9(5) . .
C21 C20 C19 C22 179.4(3) . .
C20 C19 C18 C17 -0.6(5) . .
C22 C19 C18 C17 179.1(3) . .
C21 N2 C17 C18 -2.2(5) . .
Cd1 N2 C17 C18 178.1(2) . .
C19 C18 C17 N2 2.3(5) . .
C20 C19 C22 C26 -140.4(3) . .
C18 C19 C22 C26 39.9(4) . .
C20 C19 C22 C23 38.3(4) . .
C18 C19 C22 C23 -141.4(3) . .
C23 C22 C26 C25 -1.0(5) . .
C19 C22 C26 C25 177.7(3) . .
C24 N3 C25 C26 -0.5(6) . .
C22 C26 C25 N3 1.5(6) . .
C25 N3 C24 C23 -1.0(6) . .
N3 C24 C23 C22 1.4(6) . .
C26 C22 C23 C24 -0.3(5) . .
C19 C22 C23 C24 -179.0(3) . .
Cd1 O5 C16 O6 -6.5(3) . .
Cd1 O5 C16 C4 172.3(2) . 3_675
Cd1 O6 C16 O5 6.5(3) . .
Cd1 O6 C16 C4 -172.4(2) . 3_675
Cd1 O2 C1 O1 -6.8(3) 3_665 .
Cd1 O2 C1 C2 169.5(2) 3_665 .
Cd1 O1 C1 O2 8.1(3) 3_665 .
Cd1 O1 C1 O2 -104.5(3) . .
Cd1 O1 C1 C2 -168.27(19) 3_665 .
Cd1 O1 C1 C2 79.1(3) . .
Cd1 O3 C15 N4 -8.6(6) . .
O2 C1 C2 C7 -153.4(3) . .
O1 C1 C2 C7 23.1(4) . .
O2 C1 C2 C3 25.4(4) . .
O1 C1 C2 C3 -158.1(3) . .
C3 C2 C7 C6 -3.0(4) . .
C1 C2 C7 C6 175.8(3) . .
C2 C7 C6 C5 4.7(4) . .
C2 C7 C6 N1 -174.4(3) . .
C8 N1 C6 C5 8.2(5) . .
C8 N1 C6 C7 -172.8(3) . .
C6 N1 C8 O7 0.6(5) . .
C6 N1 C8 C9 177.7(3) . .
O7 C8 C9 C14 -10.2(4) . .
N1 C8 C9 C14 172.7(3) . .
O7 C8 C9 C10 168.3(3) . .
N1 C8 C9 C10 -8.8(5) . .
C14 C9 C10 C11 2.3(5) . .
C8 C9 C10 C11 -176.3(3) . .
C9 C10 C11 C12 0.5(6) . .
C10 C11 C12 C13 -2.5(6) . .
C11 C12 C13 C14 1.6(6) . .
C10 C9 C14 C13 -3.2(6) . .
C8 C9 C14 C13 175.5(3) . .
C12 C13 C14 C9 1.3(6) . .
C7 C6 C5 C4 -2.8(4) . .
N1 C6 C5 C4 176.3(3) . .
C3 C4 C5 C6 -0.9(4) . .
C16 C4 C5 C6 179.0(3) 3_675 .
C5 C4 C3 C2 2.7(4) . .
C16 C4 C3 C2 -177.2(2) 3_675 .
C7 C2 C3 C4 -0.7(4) . .
C1 C2 C3 C4 -179.5(2) . .
