#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:06:32 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708324.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_7708324
loop_
_publ_author_name
'Li, Gao-Peng'
'Zhu, Huihui'
'Hao, Pengfei'
'Shen, Junju'
'Fu, Yunlong'
_publ_section_title
;
 The modulation effect of carboxylic acid ligands on the electron transfer
 photochromism of naphthalene diimide-derived coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02358F
_journal_year                    2021
_chemical_formula_moiety         'C38 H22 Cd N4 O9'
_chemical_formula_sum            'C38 H22 Cd N4 O9'
_chemical_formula_weight         790.99
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.933(6)
_cell_length_b                   11.390(4)
_cell_length_c                   28.638(9)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.20
_cell_volume                     6176(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.710
_diffrn_reflns_theta_min         1.783
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+3.9415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5213
_reflns_number_total             7144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02358f2.cif
_cod_data_source_block           4
_cod_original_cell_volume        6175(4)
_cod_database_code               7708324
_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_max   0.955
_shelx_estimated_absorpt_t_min   0.933
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C11(H11), C17(H17), C28(H28), C5(H5), C34(H34), C21(H21),
 C27(H27), C37(H37), C33(H33), C24(H24), C36(H36), C3(H3), C23(H23), C22(H22),
 C1(H1), C2(H2), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Cd1 Cd 0.76447(2) 0.74581(2) 0.71814(2) 0.03539(7) Uani 1 1 d . . . . .
O3 O 0.60738(10) 0.31000(15) 0.38756(6) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.58662(10) 0.55678(15) 0.61088(5) 0.0417(4) Uani 1 1 d . . . . .
O1 O 0.52159(11) 0.90644(15) 0.54901(6) 0.0470(5) Uani 1 1 d . . . . .
O4 O 0.53858(11) 0.65614(16) 0.32337(6) 0.0490(5) Uani 1 1 d . . . . .
N2 N 0.56480(11) 0.73667(16) 0.57921(6) 0.0298(4) Uani 1 1 d . . . . .
O8 O 0.74066(11) 0.41781(17) 1.16502(6) 0.0474(5) Uani 1 1 d . . . . .
O9 O 0.81911(11) 0.92712(16) 0.71703(6) 0.0506(5) Uani 1 1 d . . . . .
H9A H 0.8025 0.9682 0.6947 0.076 Uiso 1 1 d R U . . .
H9B H 0.8080 0.9653 0.7416 0.076 Uiso 1 1 d R U . . .
O7 O 0.68091(12) 0.26667(16) 1.13852(6) 0.0501(5) Uani 1 1 d . . . . .
O5 O 0.69948(12) 0.62927(18) 0.77320(6) 0.0523(5) Uani 1 1 d . . . . .
N3 N 0.57237(11) 0.48332(17) 0.35547(6) 0.0316(4) Uani 1 1 d . . . . .
O6 O 0.72769(12) 0.8047(2) 0.79860(7) 0.0561(6) Uani 1 1 d . . . . .
N1 N 0.65771(12) 0.81269(18) 0.68684(6) 0.0378(5) Uani 1 1 d . . . . .
N4 N 0.63106(12) 0.33031(18) 0.24961(7) 0.0386(5) Uani 1 1 d . . . . .
C14 C 0.56937(12) 0.58612(19) 0.44458(7) 0.0253(5) Uani 1 1 d . . . . .
C10 C 0.54333(12) 0.75331(19) 0.49491(7) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.56608(11) 0.63609(18) 0.48975(7) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.58382(12) 0.56615(19) 0.52872(7) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.54168(13) 0.8077(2) 0.54189(8) 0.0307(5) Uani 1 1 d . . . . .
C13 C 0.54913(12) 0.6541(2) 0.40576(7) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.57486(14) 0.7897(2) 0.62457(7) 0.0316(5) Uani 1 1 d . . . . .
C15 C 0.59149(12) 0.46850(19) 0.43988(7) 0.0264(5) Uani 1 1 d . . . . .
C18 C 0.55228(13) 0.6019(2) 0.35831(8) 0.0330(5) Uani 1 1 d . . . . .
C16 C 0.60968(13) 0.4031(2) 0.47844(8) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.6251 0.3261 0.4748 0.037 Uiso 1 1 calc R U . . .
C7 C 0.57878(12) 0.6155(2) 0.57631(8) 0.0294(5) Uani 1 1 d . . . . .
C19 C 0.59216(13) 0.4122(2) 0.39322(8) 0.0308(5) Uani 1 1 d . . . . .
C12 C 0.52606(14) 0.7674(2) 0.41177(8) 0.0349(6) Uani 1 1 d . . . . .
H12 H 0.5118 0.8111 0.3860 0.042 Uiso 1 1 calc R U . . .
C11 C 0.52375(13) 0.8176(2) 0.45634(8) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.5089 0.8949 0.4599 0.041 Uiso 1 1 calc R U . . .
C20 C 0.56871(13) 0.4279(2) 0.31021(7) 0.0327(5) Uani 1 1 d . . . . .
C32 C 0.68905(13) 0.5297(2) 0.99680(8) 0.0314(5) Uani 1 1 d . . . . .
C17 C 0.60504(13) 0.4518(2) 0.52316(7) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.6163 0.4067 0.5492 0.036 Uiso 1 1 calc R U . . .
C28 C 0.70874(14) 0.6929(2) 0.93835(8) 0.0369(6) Uani 1 1 d . . . . .
H28 H 0.7193 0.7436 0.9628 0.044 Uiso 1 1 calc R U . . .
C35 C 0.69751(13) 0.4279(2) 1.08677(7) 0.0319(5) Uani 1 1 d . . . . .
C5 C 0.64111(14) 0.7769(2) 0.64379(8) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.6761 0.7414 0.6259 0.042 Uiso 1 1 calc R U . . .
C38 C 0.70591(14) 0.3671(2) 1.13343(8) 0.0370(6) Uani 1 1 d . . . . .
C29 C 0.68995(13) 0.5772(2) 0.94820(8) 0.0324(5) Uani 1 1 d . . . . .
C25 C 0.70717(15) 0.7022(3) 0.80569(9) 0.0412(6) Uani 1 1 d . . . . .
C26 C 0.69726(14) 0.6600(2) 0.85543(8) 0.0364(6) Uani 1 1 d . . . . .
C34 C 0.65811(14) 0.3760(2) 1.05149(8) 0.0386(6) Uani 1 1 d . . . . .
H34 H 0.6342 0.3063 1.0576 0.046 Uiso 1 1 calc R U . . .
C21 C 0.50498(14) 0.4099(2) 0.28828(8) 0.0378(6) Uani 1 1 d . . . . .
H21 H 0.4629 0.4366 0.3013 0.045 Uiso 1 1 calc R U . . .
C27 C 0.71197(14) 0.7339(2) 0.89259(8) 0.0370(6) Uani 1 1 d . . . . .
H27 H 0.7241 0.8117 0.8869 0.044 Uiso 1 1 calc R U . . .
C37 C 0.72555(13) 0.5846(2) 1.03336(8) 0.0348(6) Uani 1 1 d . . . . .
H37 H 0.7472 0.6566 1.0280 0.042 Uiso 1 1 calc R U . . .
C33 C 0.65370(14) 0.4255(2) 1.00760(8) 0.0395(6) Uani 1 1 d . . . . .
H33 H 0.6267 0.3888 0.9848 0.047 Uiso 1 1 calc R U . . .
C24 C 0.63043(14) 0.3896(2) 0.28999(8) 0.0375(6) Uani 1 1 d . . . . .
H24 H 0.6731 0.4053 0.3048 0.045 Uiso 1 1 calc R U . . .
C36 C 0.73020(13) 0.5343(2) 1.07735(8) 0.0351(5) Uani 1 1 d . . . . .
H36 H 0.7555 0.5722 1.1008 0.042 Uiso 1 1 calc R U . . .
C3 C 0.52289(15) 0.8456(2) 0.64923(9) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.4779 0.8565 0.6369 0.050 Uiso 1 1 calc R U . . .
C23 C 0.56931(16) 0.3116(2) 0.22842(8) 0.0422(6) Uani 1 1 d . . . . .
H23 H 0.5691 0.2703 0.2004 0.051 Uiso 1 1 calc R U . . .
C22 C 0.50581(15) 0.3506(2) 0.24620(8) 0.0426(6) Uani 1 1 d . . . . .
H22 H 0.4640 0.3372 0.2300 0.051 Uiso 1 1 calc R U . . .
C1 C 0.60650(17) 0.8660(2) 0.71107(9) 0.0461(7) Uani 1 1 d . . . . .
H1 H 0.6164 0.8909 0.7413 0.055 Uiso 1 1 calc R U . . .
C2 C 0.54052(17) 0.8855(2) 0.69373(9) 0.0503(7) Uani 1 1 d . . . . .
H2 H 0.5073 0.9254 0.7116 0.060 Uiso 1 1 calc R U . . .
C30 C 0.67434(16) 0.5045(2) 0.91020(9) 0.0441(7) Uani 1 1 d . . . . .
H30 H 0.6611 0.4270 0.9156 0.053 Uiso 1 1 calc R U . . .
C31 C 0.67814(16) 0.5452(2) 0.86476(9) 0.0462(7) Uani 1 1 d . . . . .
H31 H 0.6677 0.4947 0.8402 0.055 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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O8 Cd1 O7 53.01(6) 2_664 2_664 ?
O8 Cd1 O6 141.19(7) 2_664 . ?
O9 Cd1 O8 134.54(7) . 2_664 ?
O9 Cd1 O7 81.57(6) . 2_664 ?
O9 Cd1 O5 137.14(7) . . ?
O9 Cd1 O6 84.11(7) . . ?
O9 Cd1 N1 95.20(7) . . ?
O9 Cd1 N4 87.59(8) . 2_665 ?
O5 Cd1 O8 88.07(7) . 2_664 ?
O5 Cd1 O7 141.02(6) . 2_664 ?
O5 Cd1 O6 53.13(7) . . ?
O6 Cd1 O7 165.59(7) . 2_664 ?
N1 Cd1 O8 88.57(7) . 2_664 ?
N1 Cd1 O7 91.51(7) . 2_664 ?
N1 Cd1 O5 89.36(7) . . ?
N1 Cd1 O6 91.44(7) . . ?
N1 Cd1 N4 177.21(7) . 2_665 ?
N4 Cd1 O8 89.47(7) 2_665 2_664 ?
N4 Cd1 O7 88.89(7) 2_665 2_664 ?
N4 Cd1 O5 88.59(7) 2_665 . ?
N4 Cd1 O6 88.85(7) 2_665 . ?
C6 N2 C4 118.83(18) . . ?
C7 N2 C6 125.17(19) . . ?
C7 N2 C4 115.99(18) . . ?
C38 O8 Cd1 94.48(16) . 2_665 ?
Cd1 O9 H9A 109.6 . . ?
Cd1 O9 H9B 109.5 . . ?
H9A O9 H9B 104.4 . . ?
C38 O7 Cd1 90.10(15) . 2_665 ?
C25 O5 Cd1 93.53(17) . . ?
C18 N3 C20 117.36(19) . . ?
C19 N3 C18 125.65(19) . . ?
C19 N3 C20 116.90(19) . . ?
C25 O6 Cd1 89.16(16) . . ?
C5 N1 Cd1 117.23(17) . . ?
C5 N1 C1 116.5(2) . . ?
C1 N1 Cd1 125.13(16) . . ?
C24 N4 Cd1 121.80(18) . 2_664 ?
C23 N4 Cd1 120.41(16) . 2_664 ?
C23 N4 C24 117.7(2) . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 C15 121.86(19) . . ?
C15 C14 C9 118.86(19) . . ?
C9 C10 C6 119.81(19) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 C6 120.1(2) . . ?
C10 C9 C14 119.34(19) . . ?
C10 C9 C8 121.61(19) . . ?
C8 C9 C14 119.03(19) . . ?
C9 C8 C7 119.9(2) . . ?
C17 C8 C9 120.91(19) . . ?
C17 C8 C7 119.16(19) . . ?
O1 C6 N2 120.4(2) . . ?
O1 C6 C10 123.4(2) . . ?
N2 C6 C10 116.23(19) . . ?
C14 C13 C18 119.5(2) . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 C18 120.2(2) . . ?
C5 C4 N2 115.8(2) . . ?
C3 C4 N2 124.3(2) . . ?
C3 C4 C5 119.9(2) . . ?
C14 C15 C19 119.97(19) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 C19 119.2(2) . . ?
O4 C18 N3 120.2(2) . . ?
O4 C18 C13 123.2(2) . . ?
N3 C18 C13 116.65(19) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
O2 C7 N2 121.3(2) . . ?
O2 C7 C8 122.6(2) . . ?
N2 C7 C8 116.10(19) . . ?
O3 C19 N3 121.1(2) . . ?
O3 C19 C15 122.6(2) . . ?
N3 C19 C15 116.3(2) . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C21 C20 N3 121.1(2) . . ?
C24 C20 N3 118.4(2) . . ?
C24 C20 C21 120.4(2) . . ?
C37 C32 C29 122.0(2) . . ?
C33 C32 C29 121.3(2) . . ?
C33 C32 C37 116.7(2) . . ?
C8 C17 C16 120.1(2) . . ?
C8 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(2) . . ?
C34 C35 C38 120.3(2) . . ?
C36 C35 C38 121.6(2) . . ?
C36 C35 C34 118.1(2) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O8 C38 C35 118.7(2) . . ?
O7 C38 O8 122.3(2) . . ?
O7 C38 C35 118.9(2) . . ?
C28 C29 C32 122.3(2) . . ?
C28 C29 C30 117.1(2) . . ?
C30 C29 C32 120.6(2) . . ?
O5 C25 C26 118.2(3) . . ?
O6 C25 O5 122.3(2) . . ?
O6 C25 C26 119.2(2) . . ?
C27 C26 C25 120.3(2) . . ?
C31 C26 C25 120.9(2) . . ?
C31 C26 C27 118.6(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H34 119.3 . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.5(2) . . ?
C22 C21 H21 121.3 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.7(2) . . ?
C36 C37 H37 119.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.3 . . ?
N4 C24 C20 122.1(2) . . ?
N4 C24 H24 119.0 . . ?
C20 C24 H24 119.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C4 C3 H3 121.6 . . ?
C4 C3 C2 116.8(3) . . ?
C2 C3 H3 121.6 . . ?
N4 C23 H23 118.5 . . ?
N4 C23 C22 123.0(2) . . ?
C22 C23 H23 118.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.3 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 120.8(2) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.4075(19) 2_664 ?
Cd1 O9 2.310(2) . ?
Cd1 O7 2.508(2) 2_664 ?
Cd1 O5 2.400(2) . ?
Cd1 O6 2.499(2) . ?
Cd1 N1 2.339(2) . ?
Cd1 N4 2.340(2) 2_665 ?
O3 C19 1.210(3) . ?
O2 C7 1.204(3) . ?
O1 C6 1.205(3) . ?
O4 C18 1.204(3) . ?
N2 C6 1.410(3) . ?
N2 C4 1.445(3) . ?
N2 C7 1.407(3) . ?
O8 Cd1 2.4075(19) 2_665 ?
O8 C38 1.259(3) . ?
O9 H9A 0.8532 . ?
O9 H9B 0.8525 . ?
O7 Cd1 2.508(2) 2_665 ?
O7 C38 1.247(3) . ?
O5 C25 1.255(3) . ?
N3 C18 1.406(3) . ?
N3 C19 1.402(3) . ?
N3 C20 1.444(3) . ?
O6 C25 1.248(4) . ?
N1 C5 1.336(3) . ?
N1 C1 1.338(3) . ?
N4 Cd1 2.340(2) 2_664 ?
N4 C24 1.339(3) . ?
N4 C23 1.335(3) . ?
C14 C9 1.415(3) . ?
C14 C13 1.408(3) . ?
C14 C15 1.410(3) . ?
C10 C9 1.411(3) . ?
C10 C6 1.482(3) . ?
C10 C11 1.376(3) . ?
C9 C8 1.411(3) . ?
C8 C7 1.477(3) . ?
C8 C17 1.372(3) . ?
C13 C18 1.484(3) . ?
C13 C12 1.373(3) . ?
C4 C5 1.377(4) . ?
C4 C3 1.368(3) . ?
C15 C16 1.376(3) . ?
C15 C19 1.482(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.399(3) . ?
C11 H11 0.9300 . ?
C20 C21 1.376(3) . ?
C20 C24 1.375(3) . ?
C32 C29 1.493(3) . ?
C32 C37 1.401(3) . ?
C32 C33 1.397(3) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.394(3) . ?
C28 C27 1.392(3) . ?
C35 C38 1.513(3) . ?
C35 C34 1.388(3) . ?
C35 C36 1.387(3) . ?
C5 H5 0.9300 . ?
C29 C30 1.399(3) . ?
C25 C26 1.515(3) . ?
C26 C27 1.385(3) . ?
C26 C31 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(3) . ?
C27 H27 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.387(3) . ?
C33 H33 0.9300 . ?
C24 H24 0.9300 . ?
C36 H36 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.394(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.363(4) . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C31 H31 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O8 C38 O7 2.5(3) 2_665 . . . ?
Cd1 O8 C38 C35 -174.25(19) 2_665 . . . ?
Cd1 O7 C38 O8 -2.4(3) 2_665 . . . ?
Cd1 O7 C38 C35 174.4(2) 2_665 . . . ?
Cd1 O5 C25 O6 14.3(3) . . . . ?
Cd1 O5 C25 C26 -160.2(2) . . . . ?
Cd1 O6 C25 O5 -13.7(3) . . . . ?
Cd1 O6 C25 C26 160.7(2) . . . . ?
Cd1 N1 C5 C4 166.85(19) . . . . ?
Cd1 N1 C1 C2 -168.3(2) . . . . ?
Cd1 N4 C24 C20 -175.66(18) 2_664 . . . ?
Cd1 N4 C23 C22 177.6(2) 2_664 . . . ?
N2 C4 C5 N1 -174.8(2) . . . . ?
N2 C4 C3 C2 176.1(2) . . . . ?
O5 C25 C26 C27 173.6(3) . . . . ?
O5 C25 C26 C31 -1.9(4) . . . . ?
N3 C20 C21 C22 -176.6(2) . . . . ?
N3 C20 C24 N4 175.4(2) . . . . ?
O6 C25 C26 C27 -1.1(4) . . . . ?
O6 C25 C26 C31 -176.6(3) . . . . ?
N1 C1 C2 C3 2.3(5) . . . . ?
N4 C23 C22 C21 -1.4(4) . . . . ?
C14 C9 C8 C7 -178.3(2) . . . . ?
C14 C9 C8 C17 1.0(3) . . . . ?
C14 C13 C18 O4 -176.9(2) . . . . ?
C14 C13 C18 N3 3.2(3) . . . . ?
C14 C13 C12 C11 1.3(4) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C14 C15 C19 O3 -176.3(2) . . . . ?
C14 C15 C19 N3 2.2(3) . . . . ?
C10 C9 C8 C7 0.0(3) . . . . ?
C10 C9 C8 C17 179.2(2) . . . . ?
C9 C14 C13 C18 -179.8(2) . . . . ?
C9 C14 C13 C12 -0.4(3) . . . . ?
C9 C14 C15 C16 -0.1(3) . . . . ?
C9 C14 C15 C19 177.1(2) . . . . ?
C9 C10 C6 O1 -178.5(2) . . . . ?
C9 C10 C6 N2 1.0(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C8 C7 O2 172.6(2) . . . . ?
C9 C8 C7 N2 -7.9(3) . . . . ?
C9 C8 C17 C16 0.3(4) . . . . ?
C6 N2 C4 C5 -123.6(2) . . . . ?
C6 N2 C4 C3 59.2(3) . . . . ?
C6 N2 C7 O2 -167.2(2) . . . . ?
C6 N2 C7 C8 13.4(3) . . . . ?
C6 C10 C9 C14 -178.2(2) . . . . ?
C6 C10 C9 C8 3.6(3) . . . . ?
C6 C10 C11 C12 179.1(2) . . . . ?
C13 C14 C9 C10 -0.7(3) . . . . ?
C13 C14 C9 C8 177.6(2) . . . . ?
C13 C14 C15 C16 -178.7(2) . . . . ?
C13 C14 C15 C19 -1.6(3) . . . . ?
C13 C12 C11 C10 -1.2(4) . . . . ?
C4 N2 C6 O1 -9.9(4) . . . . ?
C4 N2 C6 C10 170.5(2) . . . . ?
C4 N2 C7 O2 12.3(3) . . . . ?
C4 N2 C7 C8 -167.1(2) . . . . ?
C4 C3 C2 C1 -1.3(4) . . . . ?
C15 C14 C9 C10 -179.4(2) . . . . ?
C15 C14 C9 C8 -1.1(3) . . . . ?
C15 C14 C13 C18 -1.2(3) . . . . ?
C15 C14 C13 C12 178.2(2) . . . . ?
C15 C16 C17 C8 -1.5(4) . . . . ?
C18 N3 C19 O3 178.5(2) . . . . ?
C18 N3 C19 C15 0.0(3) . . . . ?
C18 N3 C20 C21 -66.3(3) . . . . ?
C18 N3 C20 C24 115.8(3) . . . . ?
C18 C13 C12 C11 -179.2(2) . . . . ?
C16 C15 C19 O3 0.8(4) . . . . ?
C16 C15 C19 N3 179.3(2) . . . . ?
C7 N2 C6 O1 169.5(2) . . . . ?
C7 N2 C6 C10 -10.0(3) . . . . ?
C7 N2 C4 C5 56.9(3) . . . . ?
C7 N2 C4 C3 -120.3(3) . . . . ?
C7 C8 C17 C16 179.5(2) . . . . ?
C19 N3 C18 O4 177.4(2) . . . . ?
C19 N3 C18 C13 -2.6(4) . . . . ?
C19 N3 C20 C21 110.4(3) . . . . ?
C19 N3 C20 C24 -67.4(3) . . . . ?
C19 C15 C16 C17 -175.8(2) . . . . ?
C12 C13 C18 O4 3.7(4) . . . . ?
C12 C13 C18 N3 -176.2(2) . . . . ?
C11 C10 C9 C14 0.8(3) . . . . ?
C11 C10 C9 C8 -177.4(2) . . . . ?
C11 C10 C6 O1 2.5(4) . . . . ?
C11 C10 C6 N2 -178.0(2) . . . . ?
C20 N3 C18 O4 -6.2(4) . . . . ?
C20 N3 C18 C13 173.8(2) . . . . ?
C20 N3 C19 O3 2.1(3) . . . . ?
C20 N3 C19 C15 -176.4(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C32 C29 C30 C31 -176.9(3) . . . . ?
C32 C37 C36 C35 -1.0(4) . . . . ?
C17 C8 C7 O2 -6.6(4) . . . . ?
C17 C8 C7 N2 172.8(2) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C38 C35 C34 C33 -175.4(2) . . . . ?
C38 C35 C36 C37 175.7(2) . . . . ?
C29 C32 C37 C36 -173.7(2) . . . . ?
C29 C32 C33 C34 174.1(2) . . . . ?
C29 C28 C27 C26 -0.7(4) . . . . ?
C29 C30 C31 C26 -0.4(5) . . . . ?
C25 C26 C27 C28 -174.6(2) . . . . ?
C25 C26 C31 C30 175.1(3) . . . . ?
C34 C35 C38 O8 -178.4(2) . . . . ?
C34 C35 C38 O7 4.7(4) . . . . ?
C34 C35 C36 C37 -2.3(4) . . . . ?
C21 C20 C24 N4 -2.5(4) . . . . ?
C27 C28 C29 C32 177.4(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C27 C26 C31 C30 -0.5(4) . . . . ?
C37 C32 C29 C28 -18.9(4) . . . . ?
C37 C32 C29 C30 158.5(3) . . . . ?
C37 C32 C33 C34 -3.6(4) . . . . ?
C33 C32 C29 C28 163.5(2) . . . . ?
C33 C32 C29 C30 -19.0(4) . . . . ?
C33 C32 C37 C36 4.0(4) . . . . ?
C24 N4 C23 C22 0.2(4) . . . . ?
C24 C20 C21 C22 1.2(4) . . . . ?
C36 C35 C38 O8 3.5(4) . . . . ?
C36 C35 C38 O7 -173.3(2) . . . . ?
C36 C35 C34 C33 2.7(4) . . . . ?
C3 C4 C5 N1 2.6(4) . . . . ?
C23 N4 C24 C20 1.7(4) . . . . ?
C1 N1 C5 C4 -1.7(4) . . . . ?
C31 C26 C27 C28 1.1(4) . . . . ?
