#------------------------------------------------------------------------------
#$Date: 2019-09-25 12:24:59 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/42/7124229.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_7124229
loop_
_publ_author_name
'Pahari, Goutam'
'Bhattacharya, Biswajit'
'Reddy, C. Malla'
'Ghoshal, Debajyoti'
_publ_section_title
;
 A reversible photochemical solid-state transformation in an
 interpenetrated 3D metal--organic framework with mechanical softness
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04765D
_journal_year                    2019
_chemical_formula_sum            'C38 H37 Cd2 N4 O8'
_chemical_formula_weight         902.51
_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-2016/6
_audit_update_record
;
2019-08-05 deposited with the CCDC.    2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9823(5)
_cell_length_b                   15.7734(5)
_cell_length_c                   17.0202(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.5
_cell_volume                     3742.6(2)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (BRUKER,2010)'
_computing_data_reduction        'SAINT (BRUKER,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_min         1.461
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Linear
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0461
_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)+(0.0434P)²+3.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             8699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04765d2.cif
_cod_data_source_block           DG1
_cod_database_code               7124229
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details
;
 ?
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0479(3) -0.2169(3) 0.8354(3) 0.0359(10) Uani 1 1 d . . . . .
C2 C 1.0697(4) -0.2842(3) 0.7753(3) 0.0435(12) Uani 1 1 d . . . . .
H2A H 1.076181 -0.256749 0.724999 0.052 Uiso 1 1 calc R U . . .
H2B H 1.130961 -0.310114 0.791715 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9948(4) -0.3534(3) 0.7640(3) 0.0457(13) Uani 1 1 d . . . . .
C4 C 0.8979(4) -0.3154(4) 0.7309(4) 0.0770(19) Uani 1 1 d . . . . .
H4A H 0.851002 -0.359741 0.723917 0.116 Uiso 1 1 calc R U . . .
H4B H 0.876778 -0.273999 0.767072 0.116 Uiso 1 1 calc R U . . .
H4C H 0.905824 -0.288857 0.681007 0.116 Uiso 1 1 calc R U . . .
C5 C 0.9784(6) -0.3970(4) 0.8416(3) 0.095(3) Uani 1 1 d . . . . .
H5A H 0.930676 -0.440422 0.832625 0.142 Uiso 1 1 calc R U . . .
H5B H 1.037342 -0.422033 0.863072 0.142 Uiso 1 1 calc R U . . .
H5C H 0.956846 -0.356129 0.878125 0.142 Uiso 1 1 calc R U . . .
C6 C 1.0305(5) -0.4230(3) 0.7071(3) 0.0545(15) Uani 1 1 d . . . . .
H6A H 1.096428 -0.436573 0.724616 0.065 Uiso 1 1 calc R U . . .
H6B H 0.992814 -0.473752 0.713616 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0270(3) -0.4033(3) 0.6204(2) 0.0316(9) Uani 1 1 d . . . . .
C8 C 0.7954(4) -0.0939(4) 0.8955(3) 0.0593(16) Uani 1 1 d . . . . .
H8 H 0.821727 -0.064898 0.854739 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6978(4) -0.0943(4) 0.8969(3) 0.0609(16) Uani 1 1 d . . . . .
H9 H 0.659418 -0.066331 0.858050 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6566(3) -0.1372(3) 0.9572(3) 0.0425(11) Uani 1 1 d . . . . .
C11 C 0.7187(4) -0.1782(3) 1.0113(3) 0.0536(14) Uani 1 1 d . . . . .
H11 H 0.694716 -0.208239 1.052518 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8152(3) -0.1749(3) 1.0048(3) 0.0495(13) Uani 1 1 d . . . . .
H12 H 0.855443 -0.203981 1.041603 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5532(4) -0.1365(3) 0.9674(3) 0.0467(13) Uani 1 1 d . . . . .
C14 C 0.4895(4) -0.0874(4) 0.9289(4) 0.0519(14) Uani 1 1 d . . . . .
C15 C 0.3861(3) -0.0856(3) 0.9397(3) 0.0430(12) Uani 1 1 d . . . . .
C16 C 0.3247(4) -0.0310(3) 0.8964(3) 0.0546(14) Uani 1 1 d . . . . .
H16 H 0.348944 0.005837 0.860228 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2279(3) -0.0310(3) 0.9068(3) 0.0499(13) Uani 1 1 d . . . . .
H17 H 0.188669 0.007064 0.877635 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2461(4) -0.1355(3) 0.9980(3) 0.0506(13) Uani 1 1 d . . . . .
H18 H 0.219686 -0.171994 1.033452 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3431(4) -0.1389(3) 0.9912(3) 0.0502(13) Uani 1 1 d . . . . .
H19 H 0.380393 -0.177410 1.021499 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4822(4) 0.2846(4) 0.7950(3) 0.0546(14) Uani 1 1 d . . . . .
C21 C 0.4942(6) 0.2217(5) 0.7289(4) 0.113(3) Uani 1 1 d . . . . .
H21A H 0.437043 0.186662 0.724185 0.135 Uiso 1 1 calc R U . . .
H21B H 0.494928 0.253911 0.680437 0.135 Uiso 1 1 calc R U . . .
C22 C 0.5757(4) 0.1654(3) 0.7323(3) 0.0575(15) Uani 1 1 d D . . . .
C23A C 0.5264(10) 0.0950(8) 0.7766(8) 0.081(4) Uiso 0.5 1 d D . P A 1
C23B C 0.6342(9) 0.2349(8) 0.6910(8) 0.079(4) Uiso 0.5 1 d D . P A 2
C24 C 0.6488(8) 0.1676(8) 0.7962(5) 0.207(7) Uani 1 1 d . . . . .
H24A H 0.696589 0.125541 0.787729 0.311 Uiso 1 1 calc R U . . .
H24B H 0.678044 0.222662 0.798872 0.311 Uiso 1 1 calc R U . . .
H24C H 0.620693 0.155939 0.844764 0.311 Uiso 1 1 calc R U . . .
C25 C 0.5932(7) 0.1124(6) 0.6650(4) 0.134(4) Uani 1 1 d . . . . .
H25A H 0.604114 0.055728 0.685881 0.161 Uiso 1 1 calc R U . . .
H25B H 0.653964 0.131267 0.647320 0.161 Uiso 1 1 calc R U . . .
C26 C 0.5284(3) 0.1022(3) 0.5931(3) 0.0424(11) Uani 1 1 d . . . . .
C27 C 0.6924(3) 0.4147(3) 0.8399(3) 0.0495(13) Uani 1 1 d . . . . .
H27 H 0.649653 0.434658 0.799493 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7884(3) 0.4118(3) 0.8278(3) 0.0457(12) Uani 1 1 d . . . . .
H28 H 0.809352 0.428327 0.779527 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8537(3) 0.3843(3) 0.8872(3) 0.0358(10) Uani 1 1 d . . . . .
C30 C 0.8172(3) 0.3568(3) 0.9564(3) 0.0456(12) Uani 1 1 d . . . . .
H30 H 0.858017 0.336214 0.997723 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7203(3) 0.3604(3) 0.9630(3) 0.0453(12) Uani 1 1 d . . . . .
H31 H 0.696971 0.340931 1.009435 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9571(3) 0.3859(3) 0.8763(3) 0.0377(10) Uani 1 1 d . . . . .
C33 C 1.0237(4) 0.3893(3) 0.9344(3) 0.0464(12) Uani 1 1 d . . . . .
C34 C 1.1278(3) 0.3967(3) 0.9259(3) 0.0402(11) Uani 1 1 d . . . . .
C35 C 1.1694(3) 0.3894(3) 0.8548(3) 0.0460(12) Uani 1 1 d . . . . .
H35 H 1.131235 0.381683 0.808154 0.055 Uiso 1 1 calc R U . . .
C36 C 1.2680(3) 0.3938(3) 0.8541(3) 0.0440(12) Uani 1 1 d . . . . .
H36 H 1.295020 0.388111 0.806075 0.053 Uiso 1 1 calc R U . . .
C37 C 1.2864(3) 0.4153(3) 0.9864(3) 0.0501(13) Uani 1 1 d . . . . .
H37 H 1.326176 0.426086 1.031626 0.060 Uiso 1 1 calc R U . . .
C38 C 1.1892(3) 0.4099(3) 0.9927(3) 0.0521(14) Uani 1 1 d . . . . .
H38 H 1.164669 0.415210 1.041689 0.063 Uiso 1 1 calc R U . . .
N1 N 0.8544(3) -0.1319(2) 0.9482(2) 0.0408(9) Uani 1 1 d . . . . .
N2 N 0.1879(3) -0.0827(2) 0.9565(2) 0.0394(9) Uani 1 1 d . . . . .
N3 N 1.3261(3) 0.4056(2) 0.9186(2) 0.0400(9) Uani 1 1 d . . . . .
N4 N 0.6579(3) 0.3902(2) 0.9072(2) 0.0411(9) Uani 1 1 d . . . . .
O1 O 1.0602(3) -0.2367(2) 0.90669(18) 0.0512(9) Uani 1 1 d . . . . .
O2 O 1.0182(3) -0.1455(2) 0.81431(18) 0.0494(9) Uani 1 1 d . . . . .
O3 O 1.0458(3) -0.3325(2) 0.59471(18) 0.0520(9) Uani 1 1 d . . . . .
O4 O 1.0064(2) -0.46453(18) 0.57447(16) 0.0390(8) Uani 1 1 d . . . . .
O5 O 0.4786(2) 0.3618(3) 0.7795(2) 0.0527(9) Uani 1 1 d . . . . .
O6 O 0.4768(3) 0.2566(2) 0.8638(2) 0.0641(11) Uani 1 1 d . . . . .
O7 O 0.5224(3) 0.1591(2) 0.5434(2) 0.0575(10) Uani 1 1 d . . . . .
O8 O 0.4872(3) 0.0352(3) 0.5837(4) 0.132(3) Uani 1 1 d . . . . .
Cd1 Cd 1.02092(2) -0.10709(2) 0.95509(2) 0.02875(9) Uani 1 1 d . . . . .
Cd2 Cd 0.49078(2) 0.39393(2) 0.91817(2) 0.03656(10) Uani 1 1 d . . . . .
H13 H 0.533(4) -0.176(4) 1.007(4) 0.09(2) Uiso 1 1 d . . . . .
H14 H 0.506(4) -0.044(4) 0.895(4) 0.08(2) Uiso 1 1 d . . . . .
H32 H 0.972(3) 0.386(2) 0.819(2) 0.024(10) Uiso 1 1 d . . . . .
H33 H 1.004(5) 0.384(4) 0.984(4) 0.10(2) Uiso 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
O2 C1 O1 121.7(4) . .
O2 C1 C2 121.1(4) . .
O1 C1 C2 117.2(4) . .
O2 C1 Cd1 65.1(2) . .
O1 C1 Cd1 56.7(2) . .
C2 C1 Cd1 173.5(3) . .
C3 C2 C1 114.5(4) . .
C2 C3 C5 111.4(4) . .
C2 C3 C4 110.2(4) . .
C5 C3 C4 107.8(5) . .
C2 C3 C6 109.4(4) . .
C5 C3 C6 107.1(4) . .
C4 C3 C6 110.9(4) . .
C7 C6 C3 118.2(4) . .
O3 C7 O4 121.1(4) . .
O3 C7 C6 122.9(4) . .
O4 C7 C6 116.0(4) . .
N1 C8 C9 124.1(5) . .
C8 C9 C10 119.1(5) . .
C11 C10 C9 116.5(5) . .
C11 C10 C13 120.0(5) . .
C9 C10 C13 123.4(5) . .
C12 C11 C10 120.3(5) . .
N1 C12 C11 122.9(5) . .
C14 C13 C10 125.5(5) . .
C13 C14 C15 125.7(5) . .
C19 C15 C16 115.5(4) . .
C19 C15 C14 123.1(5) . .
C16 C15 C14 121.3(5) . .
C17 C16 C15 120.4(5) . .
N2 C17 C16 123.1(5) . .
N2 C18 C19 123.2(5) . .
C18 C19 C15 120.7(5) . .
O5 C20 O6 122.5(5) . .
O5 C20 C21 119.1(6) . .
O6 C20 C21 118.5(6) . .
O5 C20 Cd2 62.7(3) . .
O6 C20 Cd2 60.4(3) . .
C21 C20 Cd2 171.0(4) . .
C22 C21 C20 120.3(5) . .
C24 C22 C21 122.0(6) . .
C24 C22 C25 117.3(6) . .
C21 C22 C25 120.2(5) . .
C24 C22 C23A 88.0(8) . .
C21 C22 C23A 94.7(8) . .
C25 C22 C23A 94.6(8) . .
C24 C22 C23B 87.6(8) . .
C21 C22 C23B 89.4(7) . .
C25 C22 C23B 85.6(7) . .
C22 C25 C26 126.0(6) . .
O8 C26 O7 122.7(6) . .
O8 C26 C25 117.5(7) . .
O7 C26 C25 119.7(6) . .
N4 C27 C28 122.7(5) . .
C27 C28 C29 119.9(5) . .
C28 C29 C30 117.0(4) . .
C28 C29 C32 120.2(4) . .
C30 C29 C32 122.8(4) . .
C31 C30 C29 119.3(5) . .
N4 C31 C30 123.8(5) . .
C33 C32 C29 123.7(5) . .
C32 C33 C34 125.4(5) . .
C38 C34 C35 116.9(4) . .
C38 C34 C33 119.0(4) . .
C35 C34 C33 124.1(5) . .
C36 C35 C34 119.3(5) . .
N3 C36 C35 123.1(4) . .
N3 C37 C38 122.9(5) . .
C37 C38 C34 120.0(5) . .
C8 N1 C12 117.1(4) . .
C8 N1 Cd1 121.6(3) . .
C12 N1 Cd1 120.6(3) . .
C18 N2 C17 116.9(4) . .
C18 N2 Cd1 117.8(3) . 1_455
C17 N2 Cd1 123.8(3) . 1_455
C37 N3 C36 117.7(4) . .
C37 N3 Cd2 119.7(3) . 1_655
C36 N3 Cd2 122.1(3) . 1_655
C31 N4 C27 117.2(4) . .
C31 N4 Cd2 123.6(3) . .
C27 N4 Cd2 119.1(3) . .
C1 O1 Cd1 96.1(3) . .
C1 O2 Cd1 87.8(3) . .
C7 O3 Cd1 88.6(3) . 4
C7 O4 Cd1 153.9(3) . 2_746
C7 O4 Cd1 97.9(2) . 4
Cd1 O4 Cd1 107.53(11) 2_746 4
C20 O5 Cd2 89.9(3) . .
C20 O6 Cd2 91.9(3) . .
C26 O7 Cd2 111.7(3) . 4_565
C26 O8 Cd2 143.5(4) . 2_646
O1 Cd1 O4 145.60(11) . 2_756
O1 Cd1 O4 141.38(11) . 4_556
O4 Cd1 O4 72.46(11) 2_756 4_556
O1 Cd1 N1 95.59(13) . .
O4 Cd1 N1 90.26(12) 2_756 .
O4 Cd1 N1 88.38(12) 4_556 .
O1 Cd1 N2 83.39(13) . 1_655
O4 Cd1 N2 89.45(12) 2_756 1_655
O4 Cd1 N2 93.69(12) 4_556 1_655
N1 Cd1 N2 177.72(13) . 1_655
O1 Cd1 O2 54.33(11) . .
O4 Cd1 O2 92.15(10) 2_756 .
O4 Cd1 O2 164.24(10) 4_556 .
N1 Cd1 O2 88.28(13) . .
N2 Cd1 O2 89.47(13) 1_655 .
O1 Cd1 O3 89.01(11) . 4_556
O4 Cd1 O3 124.62(10) 2_756 4_556
O4 Cd1 O3 52.40(10) 4_556 4_556
N1 Cd1 O3 92.71(13) . 4_556
N2 Cd1 O3 89.32(13) 1_655 4_556
O2 Cd1 O3 143.19(10) . 4_556
O1 Cd1 C1 27.21(12) . .
O4 Cd1 C1 118.84(12) 2_756 .
O4 Cd1 C1 168.59(12) 4_556 .
N1 Cd1 C1 92.90(14) . .
N2 Cd1 C1 85.27(13) 1_655 .
O2 Cd1 C1 27.14(12) . .
O3 Cd1 C1 116.20(12) 4_556 .
O8 Cd2 O7 110.9(2) 2_656 4_566
O8 Cd2 N3 93.34(15) 2_656 1_455
O7 Cd2 N3 98.41(14) 4_566 1_455
O8 Cd2 O6 155.7(2) 2_656 .
O7 Cd2 O6 91.94(14) 4_566 .
N3 Cd2 O6 91.29(14) 1_455 .
O8 Cd2 N4 83.48(15) 2_656 .
O7 Cd2 N4 86.77(14) 4_566 .
N3 Cd2 N4 174.64(14) 1_455 .
O6 Cd2 N4 89.90(14) . .
O8 Cd2 O5 101.2(2) 2_656 .
O7 Cd2 O5 145.69(14) 4_566 .
N3 Cd2 O5 91.42(13) 1_455 .
O6 Cd2 O5 54.86(13) . .
N4 Cd2 O5 84.99(13) . .
O8 Cd2 C20 128.1(2) 2_656 .
O7 Cd2 C20 118.65(17) 4_566 .
N3 Cd2 C20 93.96(15) 1_455 .
O6 Cd2 C20 27.68(15) . .
N4 Cd2 C20 84.69(15) . .
O5 Cd2 C20 27.38(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(5) .
C1 O1 1.251(5) .
C1 C2 1.522(6) .
C1 Cd1 2.721(4) .
C2 C3 1.515(6) .
C3 C5 1.523(7) .
C3 C4 1.547(8) .
C3 C6 1.571(6) .
C6 C7 1.505(6) .
C7 O3 1.235(5) .
C7 O4 1.262(5) .
C8 N1 1.315(6) .
C8 C9 1.367(7) .
C9 C10 1.391(7) .
C10 C11 1.377(7) .
C10 C13 1.469(6) .
C11 C12 1.363(7) .
C12 N1 1.331(6) .
C13 C14 1.316(8) .
C14 C15 1.471(7) .
C15 C19 1.386(7) .
C15 C16 1.387(7) .
C16 C17 1.378(6) .
C17 N2 1.329(6) .
C18 N2 1.329(6) .
C18 C19 1.372(6) .
C20 O5 1.246(7) .
C20 O6 1.259(6) .
C20 C21 1.520(7) .
C20 Cd2 2.709(5) .
C21 C22 1.442(8) .
C22 C24 1.434(9) .
C22 C25 1.454(8) .
C22 C23A 1.536(12) .
C22 C23B 1.566(12) .
C25 C26 1.474(8) .
C26 O8 1.209(6) .
C26 O7 1.231(6) .
C27 N4 1.334(6) .
C27 C28 1.375(6) .
C28 C29 1.380(7) .
C29 C30 1.388(6) .
C29 C32 1.472(6) .
C30 C31 1.369(6) .
C31 N4 1.325(6) .
C32 C33 1.305(7) .
C33 C34 1.478(6) .
C34 C38 1.386(7) .
C34 C35 1.387(6) .
C35 C36 1.383(6) .
C36 N3 1.328(6) .
C37 N3 1.327(6) .
C37 C38 1.375(6) .
N1 Cd1 2.355(4) .
N2 Cd1 2.364(4) 1_455
N3 Cd2 2.310(4) 1_655
N4 Cd2 2.360(3) .
O1 Cd1 2.287(3) .
O2 Cd1 2.469(3) .
O3 Cd1 2.559(3) 4
O4 Cd1 2.329(3) 2_746
O4 Cd1 2.347(3) 4
O5 Cd2 2.408(4) .
O6 Cd2 2.358(4) .
O7 Cd2 2.301(4) 4_565
O8 Cd2 2.249(5) 2_646
