#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:01:10 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239753.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_7239753
loop_
_publ_author_name
'Yang, Ying-Jie'
'Li, Yue-Hua'
'Liu, Dong'
'Cui, Guang-Hua'
_publ_section_title
;
 A dual-responsive luminescent sensor based on a water-stable Cd(ii)-MOF
 for the highly selective and sensitive detection of acetylacetone and
 Cr2O72− in aqueous solutions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1166
_journal_page_last               1175
_journal_paper_doi               10.1039/C9CE01546A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C42 H28 Cd2 N4 O8'
_chemical_formula_weight         941.48
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.06(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5773(13)
_cell_length_b                   7.6357(5)
_cell_length_c                   20.5774(6)
_cell_measurement_reflns_used    11366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.83
_cell_volume                     3225.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0291
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57441
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.281
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.7836
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0211
_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)+(0.0350P)²+2.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7915
_reflns_number_total             7972
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01546a2.cif
_cod_data_source_block           x
_cod_depositor_comments
;Adding full bibliography for 7239753--7239754.cif.

 Adding full bibliography for 7239753--7239754.cif.
;
_cod_original_cell_volume        3225.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239753
_shelx_shelxl_version_number     2018/1
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.76138(2) 0.51455(2) 0.28302(2) 0.01751(4) Uani 1 1 d . . . . .
Cd2 Cd 0.21012(2) 0.53033(2) 0.24720(2) 0.01892(4) Uani 1 1 d . . . . .
O1 O 0.65960(8) 0.6281(3) 0.28485(10) 0.0322(4) Uani 1 1 d . . . . .
O2 O 0.64160(8) 0.8554(3) 0.21794(10) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.30386(8) 0.7536(3) 0.20954(8) 0.0250(4) Uani 1 1 d . . . . .
O4 O 0.31673(10) 0.4902(2) 0.25304(12) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.21274(9) 0.6580(2) 0.34744(8) 0.0264(4) Uani 1 1 d . . . . .
O6 O 0.29202(9) 0.8586(3) 0.34861(8) 0.0309(4) Uani 1 1 d . . . . .
O7 O 0.23806(12) 1.0153(3) 0.67468(10) 0.0322(5) Uani 1 1 d . . . . .
O8 O 0.28297(7) 0.7571(2) 0.69497(7) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.79843(10) 0.5977(3) 0.38331(9) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.10961(9) 0.5898(3) 0.20625(9) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.01781(10) 0.5636(3) 0.14252(10) 0.0211(4) Uani 1 1 d . . . . .
N4 N 0.85757(10) 0.5510(3) 0.47644(10) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.62346(10) 0.7327(3) 0.25226(11) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.54967(11) 0.7058(3) 0.25319(11) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.51105(11) 0.7678(4) 0.20129(12) 0.0224(5) Uani 1 1 d . . . . .
H3A H 0.530410 0.825359 0.167831 0.027 Uiso 1 1 calc R U . . .
C4 C 0.44289(11) 0.7469(3) 0.19712(12) 0.0220(5) Uani 1 1 d . . . . .
H4A H 0.418288 0.791012 0.161140 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41246(11) 0.6634(3) 0.24467(11) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.44972(10) 0.6020(3) 0.30165(11) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.41952(13) 0.5248(4) 0.35480(13) 0.0247(5) Uani 1 1 d . . . . .
H7A H 0.374497 0.511409 0.352356 0.030 Uiso 1 1 calc R U . . .
C8 C 0.45534(15) 0.4704(4) 0.40905(13) 0.0283(5) Uani 1 1 d . . . . .
H8A H 0.434675 0.421025 0.443379 0.034 Uiso 1 1 calc R U . . .
C9 C 0.52378(15) 0.4886(4) 0.41357(14) 0.0287(6) Uani 1 1 d . . . . .
H9A H 0.547963 0.451347 0.450918 0.034 Uiso 1 1 calc R U . . .
C10 C 0.55488(12) 0.5610(3) 0.36301(12) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.600057 0.570206 0.366311 0.028 Uiso 1 1 calc R U . . .
C11 C 0.51905(10) 0.6220(3) 0.30565(11) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.33949(10) 0.6352(3) 0.23564(11) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.25154(11) 0.7657(3) 0.37487(10) 0.0171(4) Uani 1 1 d . . . . .
C14 C 0.25007(10) 0.7874(3) 0.44773(10) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.30043(11) 0.7248(3) 0.48869(11) 0.0204(4) Uani 1 1 d . . . . .
H15A H 0.335450 0.669087 0.471316 0.024 Uiso 1 1 calc R U . . .
C16 C 0.29956(12) 0.7442(3) 0.55654(11) 0.0207(4) Uani 1 1 d . . . . .
H16A H 0.333533 0.697803 0.583395 0.025 Uiso 1 1 calc R U . . .
C17 C 0.24970(11) 0.8301(3) 0.58413(10) 0.0179(4) Uani 1 1 d . . . . .
C18 C 0.19498(11) 0.8927(3) 0.54320(10) 0.0181(4) Uani 1 1 d . . . . .
C19 C 0.13884(13) 0.9687(3) 0.56796(13) 0.0246(5) Uani 1 1 d . . . . .
H19A H 0.136655 0.980456 0.612738 0.030 Uiso 1 1 calc R U . . .
C20 C 0.08789(14) 1.0249(4) 0.52692(15) 0.0286(6) Uani 1 1 d . . . . .
H20A H 0.050730 1.069598 0.544127 0.034 Uiso 1 1 calc R U . . .
C21 C 0.09112(14) 1.0160(3) 0.45938(14) 0.0260(5) Uani 1 1 d . . . . .
H21A H 0.057205 1.060486 0.431962 0.031 Uiso 1 1 calc R U . . .
C22 C 0.14401(12) 0.9420(3) 0.43352(12) 0.0207(4) Uani 1 1 d . . . . .
H22A H 0.145783 0.936702 0.388529 0.025 Uiso 1 1 calc R U . . .
C23 C 0.19631(10) 0.8729(3) 0.47454(10) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.25626(11) 0.8691(3) 0.65573(10) 0.0194(4) Uani 1 1 d . . . . .
C25 C 0.85359(13) 0.5342(3) 0.41127(12) 0.0220(5) Uani 1 1 d . . . . .
H25A H 0.886028 0.483566 0.388223 0.026 Uiso 1 1 calc R U . . .
C26 C 0.80043(11) 0.6292(3) 0.49355(11) 0.0178(4) Uani 1 1 d . . . . .
C27 C 0.77794(12) 0.6713(3) 0.55345(12) 0.0238(5) Uani 1 1 d . . . . .
H27A H 0.802604 0.649077 0.592202 0.029 Uiso 1 1 calc R U . . .
C28 C 0.71755(13) 0.7474(4) 0.55288(13) 0.0293(5) Uani 1 1 d . . . . .
H28A H 0.700740 0.776728 0.592226 0.035 Uiso 1 1 calc R U . . .
C29 C 0.68027(12) 0.7825(4) 0.49416(13) 0.0284(5) Uani 1 1 d . . . . .
H29A H 0.639452 0.834011 0.495628 0.034 Uiso 1 1 calc R U . . .
C30 C 0.70325(12) 0.7417(3) 0.43438(12) 0.0230(5) Uani 1 1 d . . . . .
H30A H 0.679157 0.767670 0.395635 0.028 Uiso 1 1 calc R U . . .
C31 C 0.76382(10) 0.6602(3) 0.43443(11) 0.0175(4) Uani 1 1 d . . . . .
C32 C 0.91041(15) 0.4891(4) 0.52217(15) 0.0349(7) Uani 1 1 d . . . . .
H32A H 0.917418 0.575237 0.556589 0.042 Uiso 0.454(15) 1 calc R U P A 1
H32B H 0.896449 0.381499 0.542033 0.042 Uiso 0.454(15) 1 calc R U P A 1
H32C H 0.901332 0.526602 0.565640 0.042 Uiso 0.546(15) 1 calc R U P A 2
H32D H 0.910089 0.362038 0.521887 0.042 Uiso 0.546(15) 1 calc R U P A 2
C33 C 0.9720(3) 0.4566(13) 0.4944(3) 0.0252(19) Uani 0.454(15) 1 d . U P A 1
H33A H 0.972634 0.364022 0.465075 0.030 Uiso 0.454(15) 1 calc R U P A 1
C33B C 0.9754(2) 0.5479(11) 0.5095(3) 0.0276(18) Uani 0.546(15) 1 d . U P A 2
H33B H 0.983655 0.666850 0.515337 0.033 Uiso 0.546(15) 1 calc R U P A 2
C34 C 0.08326(12) 0.5371(3) 0.14904(12) 0.0213(5) Uani 1 1 d . . . . .
H34A H 0.106904 0.487452 0.116854 0.026 Uiso 1 1 calc R U . . .
C35 C 0.00021(11) 0.6360(3) 0.20000(11) 0.0197(4) Uani 1 1 d . . . . .
C36 C -0.06033(12) 0.6851(4) 0.22014(13) 0.0266(5) Uani 1 1 d . . . . .
H36A H -0.098219 0.674339 0.192989 0.032 Uiso 1 1 calc R U . . .
C37 C -0.06107(13) 0.7505(4) 0.28244(14) 0.0317(6) Uani 1 1 d . . . . .
H37A H -0.100302 0.787400 0.297657 0.038 Uiso 1 1 calc R U . . .
C38 C -0.00347(14) 0.7626(4) 0.32362(14) 0.0340(6) Uani 1 1 d . . . . .
H38A H -0.005790 0.804158 0.365871 0.041 Uiso 1 1 calc R U . . .
C39 C 0.05608(13) 0.7143(4) 0.30288(13) 0.0290(5) Uani 1 1 d . . . . .
H39A H 0.093944 0.723761 0.330141 0.035 Uiso 1 1 calc R U . . .
C40 C 0.05752(11) 0.6513(3) 0.23998(12) 0.0197(4) Uani 1 1 d . . . . .
C41 C -0.02846(13) 0.5167(4) 0.08771(14) 0.0276(6) Uani 1 1 d . . . . .
H41A H -0.057222 0.615272 0.077896 0.033 Uiso 1 1 calc R U . . .
H41B H -0.054989 0.419419 0.100627 0.033 Uiso 1 1 calc R U . . .
C42 C 0.00329(18) 0.4675(6) 0.02812(17) 0.0482(9) Uani 1 1 d . . . . .
H42A H 0.032505 0.374734 0.032942 0.058 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'
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
N1 Cd1 O7 166.51(8) . 4_675
N1 Cd1 O1 97.50(7) . .
O7 Cd1 O1 85.59(8) 4_675 .
N1 Cd1 O8 100.73(7) . 3_666
O7 Cd1 O8 92.49(6) 4_675 3_666
O1 Cd1 O8 87.84(7) . 3_666
N1 Cd1 O2 85.42(7) . 2_645
O7 Cd1 O2 93.50(8) 4_675 2_645
O1 Cd1 O2 171.15(8) . 2_645
O8 Cd1 O2 83.41(7) 3_666 2_645
N1 Cd1 O8 113.05(7) . 4_675
O7 Cd1 O8 53.79(6) 4_675 4_675
O1 Cd1 O8 87.61(6) . 4_675
O8 Cd1 O8 146.22(4) 3_666 4_675
O2 Cd1 O8 98.97(6) 2_645 4_675
O4 Cd2 N2 160.36(8) . .
O4 Cd2 O5 92.89(8) . .
N2 Cd2 O5 102.55(7) . .
O4 Cd2 O3 90.14(6) . 2_545
N2 Cd2 O3 101.19(7) . 2_545
O5 Cd2 O3 92.18(7) . 2_545
O4 Cd2 O6 85.88(7) . 2_545
N2 Cd2 O6 80.53(7) . 2_545
O5 Cd2 O6 171.66(7) . 2_545
O3 Cd2 O6 79.58(7) 2_545 2_545
C1 O1 Cd1 138.42(16) . .
C1 O2 Cd1 133.28(16) . 2_655
C12 O3 Cd2 125.08(14) . 2
C12 O4 Cd2 104.44(15) . .
C13 O5 Cd2 131.48(15) . .
C13 O6 Cd2 134.69(16) . 2
C24 O7 Cd1 99.82(15) . 4_576
C24 O8 Cd1 124.42(14) . 3_666
C24 O8 Cd1 84.44(14) . 4_576
Cd1 O8 Cd1 112.18(6) 3_666 4_576
C25 N1 C31 105.34(19) . .
C25 N1 Cd1 121.35(16) . .
C31 N1 Cd1 129.24(15) . .
C34 N2 C40 105.27(19) . .
C34 N2 Cd2 125.91(16) . .
C40 N2 Cd2 127.24(15) . .
C34 N3 C35 107.11(19) . .
C34 N3 C41 128.6(2) . .
C35 N3 C41 124.2(2) . .
C25 N4 C26 107.57(19) . .
C25 N4 C32 126.9(2) . .
C26 N4 C32 125.5(2) . .
O2 C1 O1 126.3(2) . .
O2 C1 C2 116.4(2) . .
O1 C1 C2 117.3(2) . .
C3 C2 C11 118.6(2) . .
C3 C2 C1 117.7(2) . .
C11 C2 C1 123.8(2) . .
C2 C3 C4 121.9(2) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C5 C4 C3 121.2(2) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
C4 C5 C6 119.7(2) . .
C4 C5 C12 118.8(2) . .
C6 C5 C12 121.4(2) . .
C7 C6 C11 119.2(2) . .
C7 C6 C5 121.8(2) . .
C11 C6 C5 119.0(2) . .
C8 C7 C6 121.1(2) . .
C8 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C7 C8 C9 120.3(3) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 120.3(3) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 121.1(2) . .
C9 C10 H10A 119.4 . .
C11 C10 H10A 119.4 . .
C10 C11 C6 117.9(2) . .
C10 C11 C2 122.6(2) . .
C6 C11 C2 119.5(2) . .
O3 C12 O4 122.2(2) . .
O3 C12 C5 119.5(2) . .
O4 C12 C5 118.3(2) . .
O6 C13 O5 127.1(2) . .
O6 C13 C14 115.4(2) . .
O5 C13 C14 117.54(19) . .
C15 C14 C23 119.5(2) . .
C15 C14 C13 120.2(2) . .
C23 C14 C13 120.25(19) . .
C14 C15 C16 120.7(2) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
C17 C16 C15 121.5(2) . .
C17 C16 H16A 119.2 . .
C15 C16 H16A 119.2 . .
C16 C17 C18 119.5(2) . .
C16 C17 C24 118.9(2) . .
C18 C17 C24 121.4(2) . .
C19 C18 C23 118.3(2) . .
C19 C18 C17 123.3(2) . .
C23 C18 C17 118.4(2) . .
C20 C19 C18 121.0(2) . .
C20 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
C19 C20 C21 120.7(3) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C22 C21 C20 120.2(3) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C21 C22 C23 120.8(2) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C22 C23 C18 118.9(2) . .
C22 C23 C14 121.0(2) . .
C18 C23 C14 120.1(2) . .
O7 C24 O8 121.9(2) . .
O7 C24 C17 118.4(2) . .
O8 C24 C17 119.6(2) . .
N1 C25 N4 112.8(2) . .
N1 C25 H25A 123.6 . .
N4 C25 H25A 123.6 . .
C27 C26 N4 132.0(2) . .
C27 C26 C31 122.6(2) . .
N4 C26 C31 105.37(19) . .
C28 C27 C26 116.8(2) . .
C28 C27 H27A 121.6 . .
C26 C27 H27A 121.6 . .
C27 C28 C29 121.7(2) . .
C27 C28 H28A 119.2 . .
C29 C28 H28A 119.2 . .
C30 C29 C28 121.3(2) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C31 117.5(2) . .
C29 C30 H30A 121.2 . .
C31 C30 H30A 121.2 . .
C30 C31 N1 131.0(2) . .
C30 C31 C26 120.1(2) . .
N1 C31 C26 108.91(19) . .
C33 C32 N4 115.6(3) . .
C33B C32 N4 115.8(3) . .
C33 C32 H32A 108.4 . .
N4 C32 H32A 108.4 . .
C33 C32 H32B 108.4 . .
N4 C32 H32B 108.4 . .
H32A C32 H32B 107.4 . .
C33B C32 H32C 108.3 . .
N4 C32 H32C 108.3 . .
C33B C32 H32D 108.3 . .
N4 C32 H32D 108.3 . .
H32C C32 H32D 107.4 . .
C33 C33 C32 128.0(11) 3_766 .
C33 C33 H33A 116.0 3_766 .
C32 C33 H33A 116.0 . .
C33B C33B C32 127.7(10) 3_766 .
C33B C33B H33B 116.1 3_766 .
C32 C33B H33B 116.1 . .
N2 C34 N3 112.5(2) . .
N2 C34 H34A 123.7 . .
N3 C34 H34A 123.7 . .
N3 C35 C36 131.2(2) . .
N3 C35 C40 106.1(2) . .
C36 C35 C40 122.6(2) . .
C37 C36 C35 116.4(2) . .
C37 C36 H36A 121.8 . .
C35 C36 H36A 121.8 . .
C36 C37 C38 121.3(2) . .
C36 C37 H37A 119.4 . .
C38 C37 H37A 119.4 . .
C39 C38 C37 121.7(2) . .
C39 C38 H38A 119.2 . .
C37 C38 H38A 119.2 . .
C38 C39 C40 117.5(2) . .
C38 C39 H39A 121.2 . .
C40 C39 H39A 121.2 . .
C39 C40 C35 120.5(2) . .
C39 C40 N2 130.5(2) . .
C35 C40 N2 109.0(2) . .
N3 C41 C42 113.5(2) . .
N3 C41 H41A 108.9 . .
C42 C41 H41A 108.9 . .
N3 C41 H41B 108.9 . .
C42 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C42 C42 C41 129.7(6) 3_565 .
C42 C42 H42A 115.2 3_565 .
C41 C42 H42A 115.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.2408(19) .
Cd1 O7 2.258(2) 4_675
Cd1 O1 2.2696(17) .
Cd1 O8 2.3234(18) 3_666
Cd1 O2 2.3382(17) 2_645
Cd1 O8 2.5758(18) 4_675
Cd2 O4 2.210(2) .
Cd2 N2 2.2243(19) .
Cd2 O5 2.2786(17) .
Cd2 O3 2.3185(19) 2_545
Cd2 O6 2.3657(18) 2_545
O1 C1 1.253(3) .
O2 C1 1.246(3) .
O3 C12 1.260(3) .
O4 C12 1.264(3) .
O5 C13 1.252(3) .
O6 C13 1.246(3) .
O7 C24 1.249(3) .
O8 C24 1.274(3) .
N1 C25 1.327(3) .
N1 C31 1.395(3) .
N2 C34 1.323(3) .
N2 C40 1.399(3) .
N3 C34 1.359(3) .
N3 C35 1.377(3) .
N3 C41 1.468(3) .
N4 C25 1.344(3) .
N4 C26 1.386(3) .
N4 C32 1.465(3) .
C1 C2 1.534(3) .
C2 C3 1.370(3) .
C2 C11 1.438(3) .
C3 C4 1.408(3) .
C3 H3A 0.9300 .
C4 C5 1.357(3) .
C4 H4A 0.9300 .
C5 C6 1.434(3) .
C5 C12 1.515(3) .
C6 C7 1.423(3) .
C6 C11 1.431(3) .
C7 C8 1.358(4) .
C7 H7A 0.9300 .
C8 C9 1.411(4) .
C8 H8A 0.9300 .
C9 C10 1.375(4) .
C9 H9A 0.9300 .
C10 C11 1.425(3) .
C10 H10A 0.9300 .
C13 C14 1.511(3) .
C14 C15 1.374(3) .
C14 C23 1.429(3) .
C15 C16 1.405(3) .
C15 H15A 0.9300 .
C16 C17 1.374(3) .
C16 H16A 0.9300 .
C17 C18 1.439(3) .
C17 C24 1.500(3) .
C18 C19 1.419(3) .
C18 C23 1.423(3) .
C19 C20 1.368(4) .
C19 H19A 0.9300 .
C20 C21 1.398(4) .
C20 H20A 0.9300 .
C21 C22 1.367(4) .
C21 H21A 0.9300 .
C22 C23 1.421(3) .
C22 H22A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.385(3) .
C26 C31 1.405(3) .
C27 C28 1.371(4) .
C27 H27A 0.9300 .
C28 C29 1.410(4) .
C28 H28A 0.9300 .
C29 C30 1.384(4) .
C29 H29A 0.9300 .
C30 C31 1.393(3) .
C30 H30A 0.9300 .
C32 C33 1.448(7) .
C32 C33B 1.452(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C32 H32D 0.9700 .
C33 C33 1.334(17) 3_766
C33 H33A 0.9300 .
C33B C33B 1.329(15) 3_766
C33B H33B 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.392(3) .
C35 C40 1.394(3) .
C36 C37 1.377(4) .
C36 H36A 0.9300 .
C37 C38 1.411(4) .
C37 H37A 0.9300 .
C38 C39 1.376(4) .
C38 H38A 0.9300 .
C39 C40 1.383(3) .
C39 H39A 0.9300 .
C41 C42 1.478(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C42 1.258(8) 3_565
C42 H42A 0.9300 .
