#------------------------------------------------------------------------------
#$Date: 2017-04-11 04:08:52 +0200 (Tue, 11 Apr 2017) $
#$Revision: 195324 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/80/7228039.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_7228039
loop_
_publ_author_name
'Gu, Jinzhong'
'Kirillov, Alexander M.'
'Liang, Xiaoxiao'
'Cui, Yanhui'
'Wu, Jiang'
'Shi, Zi-Fa'
_publ_section_title
;
 Introducing 2-(2-carboxyphenoxy)terephthalic acid as a new versatile
 building block for design of diverse coordination polymers: Synthesis,
 structural features, luminescence sensing, and magnetism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00219J
_journal_year                    2017
_chemical_formula_sum            'C39 H23 Cd2 Cl N4 O7'
_chemical_formula_weight         919.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.778(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9405(4)
_cell_length_b                   17.5969(7)
_cell_length_c                   19.2671(7)
_cell_measurement_reflns_used    12410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.048
_cell_measurement_theta_min      3.314
_cell_volume                     3353.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12410
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         3.314
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.776
_exptl_transmission_factor_min   0.720
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             5918
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00219j2.cif
_cod_data_source_block           277-4Cd
_cod_database_code               7228039
_shelx_shelxl_version_number     2014/7
_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   0.702
_shelx_estimated_absorpt_t_max   0.786
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.55369(5) 0.28319(2) 0.08967(2) 0.03154(15) Uani 1 1 d . .
Cd2 Cd 0.55668(5) 0.15113(3) -0.05433(2) 0.03578(16) Uani 1 1 d . .
Cl1 Cl 0.69179(17) 0.26888(9) -0.01571(9) 0.0451(4) Uani 1 1 d . .
N1 N 0.3268(5) 0.2599(3) 0.1110(3) 0.0373(13) Uani 1 1 d . .
N2 N 0.4048(6) 0.3598(3) 0.0157(3) 0.0432(15) Uani 1 1 d . .
N3 N 0.3965(6) 0.2235(3) -0.1233(3) 0.0382(13) Uani 1 1 d . .
N4 N 0.3396(5) 0.1259(3) -0.0212(3) 0.0361(13) Uani 1 1 d . .
O1 O 0.5950(5) 0.1646(2) 0.1271(2) 0.0407(11) Uani 1 1 d . .
O2 O 0.6471(5) 0.0877(2) 0.0419(2) 0.0505(13) Uani 1 1 d . .
O3 O 0.9462(5) -0.1543(3) 0.3033(3) 0.0587(15) Uani 1 1 d . .
O4 O 0.7712(5) -0.1363(3) 0.3598(2) 0.0648(16) Uani 1 1 d . .
O5 O 0.4864(4) 0.0592(2) 0.2151(2) 0.0368(11) Uani 1 1 d . .
O6 O 0.3224(5) -0.1568(3) 0.1726(3) 0.0663(16) Uani 1 1 d . .
O7 O 0.4029(5) -0.0567(3) 0.1238(2) 0.0553(14) Uani 1 1 d . .
C1 C 0.6374(6) 0.1041(4) 0.1044(3) 0.0335(15) Uani 1 1 d . .
C2 C 0.6854(6) 0.0446(3) 0.1576(3) 0.0296(15) Uani 1 1 d . .
C3 C 0.8090(6) 0.0089(3) 0.1535(3) 0.0321(15) Uani 1 1 d . .
H3 H 0.8603 0.0213 0.1173 0.039 Uiso 1 1 calc R U
C4 C 0.8575(6) -0.0452(3) 0.2025(3) 0.0361(16) Uani 1 1 d . .
H4 H 0.9420 -0.0670 0.1996 0.043 Uiso 1 1 calc R U
C5 C 0.7814(6) -0.0667(3) 0.2554(3) 0.0279(14) Uani 1 1 d . .
C6 C 0.8356(7) -0.1229(3) 0.3092(3) 0.0361(16) Uani 1 1 d . .
C7 C 0.6545(6) -0.0328(3) 0.2581(3) 0.0328(15) Uani 1 1 d . .
H7 H 0.6000 -0.0478 0.2921 0.039 Uiso 1 1 calc R U
C8 C 0.6095(6) 0.0229(3) 0.2106(3) 0.0277(14) Uani 1 1 d . .
C9 C 0.3901(6) 0.0260(4) 0.2536(3) 0.0333(15) Uani 1 1 d . .
C10 C 0.3579(7) 0.0685(4) 0.3103(3) 0.0466(19) Uani 1 1 d . .
H10 H 0.4054 0.1128 0.3227 0.056 Uiso 1 1 calc R U
C11 C 0.2553(8) 0.0450(4) 0.3483(4) 0.059(2) Uani 1 1 d . .
H11 H 0.2317 0.0738 0.3856 0.071 Uiso 1 1 calc R U
C12 C 0.1889(8) -0.0209(4) 0.3306(4) 0.057(2) Uani 1 1 d . .
H12 H 0.1198 -0.0370 0.3563 0.068 Uiso 1 1 calc R U
C13 C 0.2223(7) -0.0643(4) 0.2751(4) 0.0450(18) Uani 1 1 d . .
H13 H 0.1759 -0.1094 0.2643 0.054 Uiso 1 1 calc R U
C14 C 0.3236(6) -0.0417(3) 0.2354(3) 0.0330(15) Uani 1 1 d . .
C15 C 0.3527(7) -0.0889(4) 0.1729(4) 0.0422(17) Uani 1 1 d . .
C16 C 0.2910(8) 0.2131(4) 0.1596(4) 0.052(2) Uani 1 1 d . .
H16 H 0.3566 0.1812 0.1816 0.063 Uiso 1 1 calc R U
C17 C 0.1611(9) 0.2092(5) 0.1796(5) 0.072(3) Uani 1 1 d . .
H17 H 0.1405 0.1762 0.2148 0.087 Uiso 1 1 calc R U
C18 C 0.0640(8) 0.2551(5) 0.1463(5) 0.071(3) Uani 1 1 d . .
H18 H -0.0241 0.2533 0.1585 0.085 Uiso 1 1 calc R U
C19 C 0.0967(7) 0.3042(4) 0.0943(4) 0.0485(19) Uani 1 1 d . .
C20 C 0.2318(7) 0.3049(4) 0.0779(3) 0.0370(16) Uani 1 1 d . .
C21 C 0.0009(8) 0.3540(5) 0.0548(5) 0.071(3) Uani 1 1 d . .
H21 H -0.0886 0.3547 0.0651 0.085 Uiso 1 1 calc R U
C22 C 0.0381(8) 0.3988(5) 0.0044(5) 0.072(3) Uani 1 1 d . .
H22 H -0.0269 0.4279 -0.0216 0.087 Uiso 1 1 calc R U
C23 C 0.1746(8) 0.4031(5) -0.0106(4) 0.055(2) Uani 1 1 d . .
C24 C 0.2717(7) 0.3563(4) 0.0264(3) 0.0391(17) Uani 1 1 d . .
C25 C 0.2195(11) 0.4515(5) -0.0606(4) 0.086(3) Uani 1 1 d . .
H25 H 0.1586 0.4833 -0.0863 0.104 Uiso 1 1 calc R U
C26 C 0.3504(10) 0.4522(5) -0.0718(5) 0.089(3) Uani 1 1 d . .
H26 H 0.3805 0.4839 -0.1057 0.107 Uiso 1 1 calc R U
C27 C 0.4408(9) 0.4053(4) -0.0323(4) 0.068(2) Uani 1 1 d . .
H27 H 0.5313 0.4065 -0.0406 0.081 Uiso 1 1 calc R U
C28 C 0.4264(8) 0.2699(4) -0.1738(4) 0.055(2) Uani 1 1 d . .
H28 H 0.5169 0.2777 -0.1802 0.066 Uiso 1 1 calc R U
C29 C 0.3269(9) 0.3078(4) -0.2181(4) 0.061(2) Uani 1 1 d . .
H29 H 0.3510 0.3404 -0.2528 0.073 Uiso 1 1 calc R U
C30 C 0.1960(9) 0.2956(4) -0.2091(4) 0.058(2) Uani 1 1 d . .
H30 H 0.1286 0.3192 -0.2385 0.070 Uiso 1 1 calc R U
C31 C 0.1608(7) 0.2482(4) -0.1563(4) 0.0443(18) Uani 1 1 d . .
C32 C 0.2663(7) 0.2125(3) -0.1140(3) 0.0356(16) Uani 1 1 d . .
C33 C 0.0226(8) 0.2331(4) -0.1439(4) 0.061(2) Uani 1 1 d . .
H33 H -0.0482 0.2548 -0.1724 0.074 Uiso 1 1 calc R U
C34 C -0.0031(8) 0.1873(5) -0.0907(5) 0.065(2) Uani 1 1 d . .
H34 H -0.0929 0.1794 -0.0829 0.078 Uiso 1 1 calc R U
C35 C 0.0971(7) 0.1510(4) -0.0465(4) 0.0474(19) Uani 1 1 d . .
C36 C 0.2357(7) 0.1622(3) -0.0587(3) 0.0348(16) Uani 1 1 d . .
C37 C 0.0737(8) 0.1000(5) 0.0069(4) 0.063(2) Uani 1 1 d . .
H37 H -0.0143 0.0908 0.0171 0.076 Uiso 1 1 calc R U
C38 C 0.1778(9) 0.0642(4) 0.0437(4) 0.060(2) Uani 1 1 d . .
H38 H 0.1618 0.0307 0.0793 0.072 Uiso 1 1 calc R U
C39 C 0.3109(8) 0.0782(4) 0.0276(4) 0.0507(19) Uani 1 1 d . .
H39 H 0.3816 0.0524 0.0527 0.061 Uiso 1 1 calc R 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'
Cl Cl 0.1484 0.1585 '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
O1 Cd1 O3 99.84(17) . 2_655
O1 Cd1 N1 85.95(17) . .
O3 Cd1 N1 81.06(17) 2_655 .
O1 Cd1 N2 144.06(18) . .
O3 Cd1 N2 101.98(18) 2_655 .
N1 Cd1 N2 69.80(19) . .
O1 Cd1 O4 108.79(18) . 2_655
O3 Cd1 O4 54.72(15) 2_655 2_655
N1 Cd1 O4 134.71(17) . 2_655
N2 Cd1 O4 107.1(2) . 2_655
O1 Cd1 Cl1 93.90(11) . .
O3 Cd1 Cl1 142.07(12) 2_655 .
N1 Cd1 Cl1 135.41(13) . .
N2 Cd1 Cl1 86.10(14) . .
O4 Cd1 Cl1 87.40(12) 2_655 .
O1 Cd1 C6 106.88(17) . 2_655
O3 Cd1 C6 27.40(17) 2_655 2_655
N1 Cd1 C6 107.9(2) . 2_655
N2 Cd1 C6 105.65(18) . 2_655
O4 Cd1 C6 27.34(17) 2_655 2_655
Cl1 Cd1 C6 114.68(16) . 2_655
O7 Cd2 O2 92.53(16) 3_655 .
O7 Cd2 N3 102.78(18) 3_655 .
O2 Cd2 N3 156.95(18) . .
O7 Cd2 N4 104.56(18) 3_655 .
O2 Cd2 N4 89.10(17) . .
N3 Cd2 N4 70.56(18) . .
O7 Cd2 Cl1 132.23(14) 3_655 .
O2 Cd2 Cl1 90.43(12) . .
N3 Cd2 Cl1 91.82(14) . .
N4 Cd2 Cl1 123.16(12) . .
Cd2 Cl1 Cd1 90.15(5) . .
C16 N1 C20 118.5(6) . .
C16 N1 Cd1 124.0(5) . .
C20 N1 Cd1 116.8(4) . .
C27 N2 C24 118.5(6) . .
C27 N2 Cd1 125.3(5) . .
C24 N2 Cd1 116.2(4) . .
C28 N3 C32 118.6(6) . .
C28 N3 Cd2 124.1(5) . .
C32 N3 Cd2 117.1(4) . .
C39 N4 C36 118.3(6) . .
C39 N4 Cd2 125.9(5) . .
C36 N4 Cd2 115.8(4) . .
C1 O1 Cd1 138.3(4) . .
C1 O2 Cd2 127.6(4) . .
C6 O3 Cd1 92.9(4) . 2_645
C6 O4 Cd1 91.2(4) . 2_645
C8 O5 C9 119.7(4) . .
C15 O7 Cd2 103.3(4) . 3_655
O1 C1 O2 126.7(6) . .
O1 C1 C2 116.9(5) . .
O2 C1 C2 116.4(5) . .
C8 C2 C3 118.0(5) . .
C8 C2 C1 122.2(5) . .
C3 C2 C1 119.8(5) . .
C2 C3 C4 121.2(6) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 120.6(6) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C7 118.2(5) . .
C4 C5 C6 120.5(6) . .
C7 C5 C6 121.3(5) . .
O4 C6 O3 121.1(6) . .
O4 C6 C5 119.5(6) . .
O3 C6 C5 119.4(6) . .
O4 C6 Cd1 61.4(3) . 2_645
O3 C6 Cd1 59.7(3) . 2_645
C5 C6 Cd1 175.9(4) . 2_645
C8 C7 C5 120.6(6) . .
C8 C7 H7 119.7 . .
C5 C7 H7 119.7 . .
C2 C8 C7 121.3(5) . .
C2 C8 O5 118.0(5) . .
C7 C8 O5 120.7(5) . .
C10 C9 C14 121.2(6) . .
C10 C9 O5 114.7(6) . .
C14 C9 O5 123.9(6) . .
C11 C10 C9 119.9(6) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C12 C11 C10 119.4(7) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 121.1(7) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 121.0(7) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C9 117.4(6) . .
C13 C14 C15 119.4(6) . .
C9 C14 C15 123.1(6) . .
O6 C15 O7 123.5(7) . .
O6 C15 C14 117.9(7) . .
O7 C15 C14 118.5(6) . .
N1 C16 C17 123.6(8) . .
N1 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C18 C17 C16 118.2(8) . .
C18 C17 H17 120.9 . .
C16 C17 H17 120.9 . .
C17 C18 C19 120.1(7) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 117.7(7) . .
C18 C19 C21 124.4(8) . .
C20 C19 C21 117.9(7) . .
N1 C20 C19 121.9(6) . .
N1 C20 C24 118.2(6) . .
C19 C20 C24 119.9(6) . .
C22 C21 C19 121.5(8) . .
C22 C21 H21 119.2 . .
C19 C21 H21 119.2 . .
C21 C22 C23 121.4(8) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C25 C23 C24 117.1(7) . .
C25 C23 C22 123.6(8) . .
C24 C23 C22 119.3(8) . .
N2 C24 C23 121.7(7) . .
N2 C24 C20 118.4(6) . .
C23 C24 C20 119.8(7) . .
C26 C25 C23 120.1(8) . .
C26 C25 H25 119.9 . .
C23 C25 H25 119.9 . .
C25 C26 C27 119.4(8) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
N2 C27 C26 123.2(8) . .
N2 C27 H27 118.4 . .
C26 C27 H27 118.4 . .
N3 C28 C29 122.7(7) . .
N3 C28 H28 118.6 . .
C29 C28 H28 118.6 . .
C30 C29 C28 118.4(7) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
C29 C30 C31 120.5(7) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C32 117.7(7) . .
C30 C31 C33 123.1(7) . .
C32 C31 C33 119.2(7) . .
N3 C32 C31 122.0(6) . .
N3 C32 C36 117.8(6) . .
C31 C32 C36 120.1(6) . .
C34 C33 C31 119.5(7) . .
C34 C33 H33 120.2 . .
C31 C33 H33 120.2 . .
C33 C34 C35 123.9(7) . .
C33 C34 H34 118.1 . .
C35 C34 H34 118.1 . .
C34 C35 C37 125.3(8) . .
C34 C35 C36 118.4(7) . .
C37 C35 C36 116.2(7) . .
N4 C36 C35 122.7(6) . .
N4 C36 C32 118.5(6) . .
C35 C36 C32 118.9(6) . .
C38 C37 C35 120.6(8) . .
C38 C37 H37 119.7 . .
C35 C37 H37 119.7 . .
C37 C38 C39 119.3(7) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
N4 C39 C38 123.0(7) . .
N4 C39 H39 118.5 . .
C38 C39 H39 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.232(4) .
Cd1 O3 2.337(4) 2_655
Cd1 N1 2.369(5) .
Cd1 N2 2.369(5) .
Cd1 O4 2.376(5) 2_655
Cd1 Cl1 2.5751(16) .
Cd1 C6 2.704(6) 2_655
Cd2 O7 2.196(4) 3_655
Cd2 O2 2.269(4) .
Cd2 N3 2.345(5) .
Cd2 N4 2.353(5) .
Cd2 Cl1 2.5396(17) .
N1 C16 1.322(8) .
N1 C20 1.343(8) .
N2 C27 1.302(8) .
N2 C24 1.360(8) .
N3 C28 1.327(8) .
N3 C32 1.338(8) .
N4 C39 1.313(7) .
N4 C36 1.359(7) .
O1 C1 1.241(7) .
O2 C1 1.252(7) .
O3 C6 1.246(7) .
O3 Cd1 2.337(4) 2_645
O4 C6 1.242(7) .
O4 Cd1 2.376(5) 2_645
O5 C8 1.391(6) .
O5 C9 1.397(7) .
O6 C15 1.233(7) .
O7 C15 1.249(7) .
O7 Cd2 2.196(4) 3_655
C1 C2 1.508(8) .
C2 C8 1.383(8) .
C2 C3 1.389(8) .
C3 C4 1.392(8) .
C3 H3 0.9300 .
C4 C5 1.382(8) .
C4 H4 0.9300 .
C5 C7 1.402(8) .
C5 C6 1.493(8) .
C6 Cd1 2.704(6) 2_645
C7 C8 1.385(8) .
C7 H7 0.9300 .
C9 C10 1.387(8) .
C9 C14 1.391(8) .
C10 C11 1.377(9) .
C10 H10 0.9300 .
C11 C12 1.360(9) .
C11 H11 0.9300 .
C12 C13 1.382(9) .
C12 H12 0.9300 .
C13 C14 1.383(8) .
C13 H13 0.9300 .
C14 C15 1.514(9) .
C16 C17 1.386(10) .
C16 H16 0.9300 .
C17 C18 1.368(11) .
C17 H17 0.9300 .
C18 C19 1.387(10) .
C18 H18 0.9300 .
C19 C20 1.410(9) .
C19 C21 1.452(10) .
C20 C24 1.428(9) .
C21 C22 1.333(10) .
C21 H21 0.9300 .
C22 C23 1.417(10) .
C22 H22 0.9300 .
C23 C25 1.394(10) .
C23 C24 1.407(9) .
C25 C26 1.340(11) .
C25 H25 0.9300 .
C26 C27 1.389(10) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.408(10) .
C28 H28 0.9300 .
C29 C30 1.348(10) .
C29 H29 0.9300 .
C30 C31 1.387(9) .
C30 H30 0.9300 .
C31 C32 1.410(9) .
C31 C33 1.442(10) .
C32 C36 1.441(8) .
C33 C34 1.349(10) .
C33 H33 0.9300 .
C34 C35 1.398(10) .
C34 H34 0.9300 .
C35 C37 1.402(9) .
C35 C36 1.434(9) .
C37 C38 1.350(10) .
C37 H37 0.9300 .
C38 C39 1.411(9) .
C38 H38 0.9300 .
C39 H39 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
Cd1 O1 C1 O2 -15.9(11) .
Cd1 O1 C1 C2 162.5(4) .
Cd2 O2 C1 O1 -12.5(10) .
Cd2 O2 C1 C2 169.1(4) .
O1 C1 C2 C8 49.0(8) .
O2 C1 C2 C8 -132.5(6) .
O1 C1 C2 C3 -131.9(6) .
O2 C1 C2 C3 46.7(8) .
C8 C2 C3 C4 -2.1(9) .
C1 C2 C3 C4 178.7(6) .
C2 C3 C4 C5 2.2(9) .
C3 C4 C5 C7 0.1(9) .
C3 C4 C5 C6 -178.0(5) .
Cd1 O4 C6 O3 3.0(7) 2_645
Cd1 O4 C6 C5 -175.4(5) 2_645
Cd1 O3 C6 O4 -3.0(7) 2_645
Cd1 O3 C6 C5 175.4(5) 2_645
C4 C5 C6 O4 173.4(6) .
C7 C5 C6 O4 -4.7(9) .
C4 C5 C6 O3 -5.0(9) .
C7 C5 C6 O3 176.9(6) .
C4 C5 C7 C8 -2.5(9) .
C6 C5 C7 C8 175.6(5) .
C3 C2 C8 C7 -0.3(9) .
C1 C2 C8 C7 178.8(5) .
C3 C2 C8 O5 179.4(5) .
C1 C2 C8 O5 -1.5(8) .
C5 C7 C8 C2 2.6(9) .
C5 C7 C8 O5 -177.0(5) .
C9 O5 C8 C2 161.9(5) .
C9 O5 C8 C7 -18.4(8) .
C8 O5 C9 C10 117.5(6) .
C8 O5 C9 C14 -66.6(8) .
C14 C9 C10 C11 -2.1(10) .
O5 C9 C10 C11 174.0(6) .
C9 C10 C11 C12 1.6(11) .
C10 C11 C12 C13 -0.3(12) .
C11 C12 C13 C14 -0.6(11) .
C12 C13 C14 C9 0.1(10) .
C12 C13 C14 C15 -177.1(6) .
C10 C9 C14 C13 1.3(9) .
O5 C9 C14 C13 -174.4(6) .
C10 C9 C14 C15 178.3(6) .
O5 C9 C14 C15 2.6(9) .
Cd2 O7 C15 O6 -7.6(8) 3_655
Cd2 O7 C15 C14 174.2(5) 3_655
C13 C14 C15 O6 -25.0(9) .
C9 C14 C15 O6 158.0(6) .
C13 C14 C15 O7 153.2(6) .
C9 C14 C15 O7 -23.7(9) .
C20 N1 C16 C17 -1.5(11) .
Cd1 N1 C16 C17 168.8(6) .
N1 C16 C17 C18 1.3(13) .
C16 C17 C18 C19 -0.4(13) .
C17 C18 C19 C20 -0.3(12) .
C17 C18 C19 C21 178.7(8) .
C16 N1 C20 C19 0.7(9) .
Cd1 N1 C20 C19 -170.3(5) .
C16 N1 C20 C24 178.8(6) .
Cd1 N1 C20 C24 7.8(7) .
C18 C19 C20 N1 0.2(10) .
C21 C19 C20 N1 -178.9(6) .
C18 C19 C20 C24 -177.9(6) .
C21 C19 C20 C24 2.9(10) .
C18 C19 C21 C22 -178.5(8) .
C20 C19 C21 C22 0.5(12) .
C19 C21 C22 C23 -3.6(13) .
C21 C22 C23 C25 -177.1(8) .
C21 C22 C23 C24 3.1(12) .
C27 N2 C24 C23 -3.3(10) .
Cd1 N2 C24 C23 175.3(5) .
C27 N2 C24 C20 178.4(6) .
Cd1 N2 C24 C20 -2.9(7) .
C25 C23 C24 N2 2.3(11) .
C22 C23 C24 N2 -177.8(6) .
C25 C23 C24 C20 -179.4(7) .
C22 C23 C24 C20 0.4(11) .
N1 C20 C24 N2 -3.3(9) .
C19 C20 C24 N2 174.9(6) .
N1 C20 C24 C23 178.4(6) .
C19 C20 C24 C23 -3.4(10) .
C24 C23 C25 C26 -0.1(13) .
C22 C23 C25 C26 -180.0(9) .
C23 C25 C26 C27 -1.1(15) .
C24 N2 C27 C26 2.1(12) .
Cd1 N2 C27 C26 -176.4(7) .
C25 C26 C27 N2 0.1(15) .
C32 N3 C28 C29 -0.2(11) .
Cd2 N3 C28 C29 174.6(5) .
N3 C28 C29 C30 -0.7(12) .
C28 C29 C30 C31 1.4(12) .
C29 C30 C31 C32 -1.3(11) .
C29 C30 C31 C33 179.8(7) .
C28 N3 C32 C31 0.3(10) .
Cd2 N3 C32 C31 -174.8(5) .
C28 N3 C32 C36 -179.8(6) .
Cd2 N3 C32 C36 5.1(7) .
C30 C31 C32 N3 0.4(10) .
C33 C31 C32 N3 179.3(6) .
C30 C31 C32 C36 -179.5(6) .
C33 C31 C32 C36 -0.6(10) .
C30 C31 C33 C34 -178.9(7) .
C32 C31 C33 C34 2.3(11) .
C31 C33 C34 C35 -1.6(12) .
C33 C34 C35 C37 -176.5(7) .
C33 C34 C35 C36 -0.7(12) .
C39 N4 C36 C35 0.7(9) .
Cd2 N4 C36 C35 178.0(5) .
C39 N4 C36 C32 -177.8(6) .
Cd2 N4 C36 C32 -0.5(7) .
C34 C35 C36 N4 -176.1(6) .
C37 C35 C36 N4 0.1(10) .
C34 C35 C36 C32 2.4(10) .
C37 C35 C36 C32 178.5(6) .
N3 C32 C36 N4 -3.1(9) .
C31 C32 C36 N4 176.8(6) .
N3 C32 C36 C35 178.4(6) .
C31 C32 C36 C35 -1.7(9) .
C34 C35 C37 C38 175.7(7) .
C36 C35 C37 C38 -0.2(11) .
C35 C37 C38 C39 -0.4(12) .
C36 N4 C39 C38 -1.3(10) .
Cd2 N4 C39 C38 -178.3(5) .
C37 C38 C39 N4 1.2(12) .
