#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:27:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177879 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/32/7223204.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_7223204
loop_
_publ_author_name
'Qiao, Chengfang'
'Qu, Xiaoni'
'Yang, Qi'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
'Yang, Desuo'
_publ_section_title
;
 Instant high-selectivity Cd-MOF chemosensor for naked-eye detection of
 Cu(ii) confirmed using in situ microcalorimetry
;
_journal_issue                   4
_journal_name_full               'Green Chem.'
_journal_page_first              951
_journal_paper_doi               10.1039/C5GC02393A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C88 H72 Cd3 Cu2 N6 O27'
_chemical_formula_weight         2109.80
_chemical_name_common            CuCd-TCA-DMF
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.309(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3997(19)
_cell_length_b                   23.362(3)
_cell_length_c                   15.543(3)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      2.21
_cell_volume                     5018.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1227
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28070
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8802
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.2908
_reflns_number_gt                3855
_reflns_number_total             8802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02393a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223202--7223205.cif.
;
_cod_original_cell_volume        5018.2(12)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7223204
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.5000 0.0000 1.0000 0.0595(3) Uani 1 2 d S
Cd2 Cd 0.25889(5) 0.05907(3) 0.92450(5) 0.0684(2) Uani 1 1 d .
Cu1 Cu 0.22480(7) 0.19356(4) 0.80364(7) 0.0480(3) Uani 1 1 d .
C1 C 0.4179(8) -0.1003(5) 1.5154(7) 0.094(4) Uani 1 1 d U
C2 C 0.4811(9) -0.0917(5) 1.5958(7) 0.103(4) Uani 1 1 d U
H2 H 0.4751 -0.0582 1.6261 0.124 Uiso 1 1 calc R
C3 C 0.5530(8) -0.1281(5) 1.6362(7) 0.091(4) Uani 1 1 d U
H3 H 0.5942 -0.1187 1.6920 0.109 Uiso 1 1 calc R
C4 C 0.5661(10) -0.1777(5) 1.5971(8) 0.110(4) Uani 1 1 d U
C5 C 0.5010(11) -0.1874(6) 1.5186(10) 0.141(6) Uani 1 1 d U
H5 H 0.5071 -0.2217 1.4903 0.169 Uiso 1 1 calc R
C6 C 0.4225(10) -0.1510(6) 1.4728(9) 0.120(5) Uani 1 1 d U
H6 H 0.3784 -0.1610 1.4186 0.144 Uiso 1 1 calc R
C7 C 0.6456(9) -0.2236(6) 1.6244(9) 0.113(5) Uani 1 1 d U
C8 C 0.3447(8) -0.0426(5) 1.3742(7) 0.093(4) Uani 1 1 d U
C9 C 0.4170(10) -0.0548(5) 1.3407(7) 0.101(4) Uani 1 1 d U
H9 H 0.4700 -0.0754 1.3744 0.121 Uiso 1 1 calc R
C10 C 0.4132(9) -0.0364(5) 1.2535(7) 0.090(4) Uani 1 1 d U
H10 H 0.4654 -0.0431 1.2307 0.108 Uiso 1 1 calc R
C11 C 0.3371(7) -0.0101(4) 1.2049(6) 0.062(3) Uani 1 1 d U
C12 C 0.2643(9) 0.0011(5) 1.2388(7) 0.089(4) Uani 1 1 d U
H12 H 0.2116 0.0221 1.2055 0.107 Uiso 1 1 calc R
C13 C 0.2662(8) -0.0181(5) 1.3225(7) 0.088(4) Uani 1 1 d U
H13 H 0.2118 -0.0139 1.3430 0.106 Uiso 1 1 calc R
C14 C 0.3352(7) 0.0082(4) 1.1103(7) 0.075(3) Uani 1 1 d U
C15 C 0.3140(10) -0.0162(5) 0.5168(8) 0.106(4) Uani 1 1 d U
C16 C 0.2631(11) -0.0365(7) 0.5768(10) 0.142(6) Uani 1 1 d U
H16 H 0.2478 -0.0750 0.5796 0.170 Uiso 1 1 calc R
C17 C 0.2358(10) 0.0066(6) 0.6343(9) 0.127(5) Uani 1 1 d U
H17 H 0.2087 -0.0053 0.6790 0.153 Uiso 1 1 calc R
C18 C 0.2497(9) 0.0644(6) 0.6231(8) 0.106(4) Uani 1 1 d U
C19 C 0.2954(10) 0.0771(6) 0.5635(9) 0.130(5) Uani 1 1 d U
H19 H 0.3074 0.1157 0.5561 0.156 Uiso 1 1 calc R
C20 C 0.3270(9) 0.0390(5) 0.5116(8) 0.105(4) Uani 1 1 d U
H20 H 0.3588 0.0526 0.4712 0.126 Uiso 1 1 calc R
C21 C 0.2181(10) 0.1022(7) 0.6800(10) 0.137(5) Uani 1 1 d U
C22 C 0.6444(7) 0.2089(4) 0.8307(7) 0.081(3) Uani 1 1 d U
C23 C 0.6653(8) 0.1854(5) 0.9179(8) 0.094(4) Uani 1 1 d U
H23 H 0.7268 0.1881 0.9578 0.112 Uiso 1 1 calc R
C24 C 0.5937(7) 0.1593(5) 0.9409(8) 0.089(4) Uani 1 1 d U
H24 H 0.6063 0.1448 0.9987 0.107 Uiso 1 1 calc R
C25 C 0.5035(7) 0.1528(4) 0.8848(6) 0.064(3) Uani 1 1 d U
C26 C 0.4837(7) 0.1745(4) 0.7999(7) 0.073(3) Uani 1 1 d U
H26 H 0.4218 0.1707 0.7610 0.087 Uiso 1 1 calc R
C27 C 0.5536(7) 0.2017(4) 0.7715(7) 0.073(3) Uani 1 1 d U
H27 H 0.5403 0.2153 0.7130 0.088 Uiso 1 1 calc R
C28 C 0.4266(7) 0.1205(4) 0.9142(6) 0.068(3) Uani 1 1 d U
C29 C 0.7098(8) 0.2857(4) 0.7544(8) 0.086(4) Uani 1 1 d U
C30 C 0.6392(7) 0.3265(4) 0.7610(7) 0.079(3) Uani 1 1 d U
H30 H 0.5949 0.3175 0.7925 0.095 Uiso 1 1 calc R
C31 C 0.6361(7) 0.3778(4) 0.7220(6) 0.065(3) Uani 1 1 d U
H31 H 0.5886 0.4035 0.7271 0.079 Uiso 1 1 calc R
C32 C 0.6949(7) 0.3935(4) 0.6779(6) 0.068(3) Uani 1 1 d U
C33 C 0.7674(8) 0.3553(5) 0.6696(8) 0.098(4) Uani 1 1 d U
H33 H 0.8118 0.3673 0.6401 0.118 Uiso 1 1 calc R
C34 C 0.7747(8) 0.3000(5) 0.7040(8) 0.100(4) Uani 1 1 d U
H34 H 0.8196 0.2738 0.6945 0.120 Uiso 1 1 calc R
C35 C 0.3028(8) -0.0485(4) 0.8613(7) 0.072(3) Uani 1 1 d U
C36 C -0.1826(8) 0.2049(5) 0.8266(8) 0.094(4) Uani 1 1 d U
C37 C -0.1030(8) 0.2365(5) 0.8627(8) 0.097(4) Uani 1 1 d U
H37 H -0.1078 0.2755 0.8729 0.116 Uiso 1 1 calc R
C38 C -0.0145(9) 0.2099(5) 0.8841(8) 0.105(4) Uani 1 1 d U
H38 H 0.0408 0.2321 0.9053 0.126 Uiso 1 1 calc R
C39 C -0.0040(7) 0.1498(4) 0.8752(7) 0.084(4) Uani 1 1 d U
C40 C -0.0889(9) 0.1213(5) 0.8366(8) 0.104(4) Uani 1 1 d U
H40 H -0.0863 0.0819 0.8293 0.124 Uiso 1 1 calc R
C41 C -0.1796(8) 0.1484(5) 0.8077(9) 0.104(4) Uani 1 1 d U
H41 H -0.2350 0.1285 0.7770 0.125 Uiso 1 1 calc R
C42 C 0.0899(8) 0.1235(5) 0.8990(7) 0.085(4) Uani 1 1 d U
C43 C 0.1672(5) 0.3109(4) 0.6876(4) 0.087(4) Uani 1 1 d DU
H43A H 0.1364 0.2741 0.6794 0.130 Uiso 1 1 calc R
H43B H 0.1198 0.3400 0.6863 0.130 Uiso 1 1 calc R
H43C H 0.2159 0.3119 0.7443 0.130 Uiso 1 1 calc R
N1 N 0.3519(8) -0.0574(5) 1.4651(7) 0.127(4) Uani 1 1 d .
N2 N 0.7218(6) 0.2331(4) 0.8018(7) 0.105(3) Uani 1 1 d .
O1 O 0.6841(8) -0.2155(5) 1.7150(7) 0.171(5) Uani 1 1 d .
O2 O 0.6667(10) -0.2556(5) 1.5776(8) 0.226(6) Uani 1 1 d .
O3 O 0.3958(5) -0.0145(3) 1.0774(5) 0.092(2) Uani 1 1 d .
O4 O 0.2722(6) 0.0448(3) 1.0668(5) 0.101(3) Uani 1 1 d .
O5 O 0.1821(7) 0.0847(5) 0.7421(7) 0.197(4) Uani 1 1 d .
O6 O 0.2453(7) 0.1563(5) 0.6754(6) 0.149(4) Uani 1 1 d .
O7 O 0.4479(5) 0.0926(3) 0.9839(5) 0.092(2) Uani 1 1 d .
O8 O 0.3427(5) 0.1207(3) 0.8657(5) 0.098(3) Uani 1 1 d .
O9 O 0.3783(6) -0.0190(3) 0.8715(5) 0.094(3) Uani 1 1 d .
O10 O 0.2263(6) -0.0304(3) 0.8808(5) 0.104(3) Uani 1 1 d .
O11 O 0.0922(5) 0.0696(3) 0.9000(6) 0.110(3) Uani 1 1 d .
O12 O 0.1665(5) 0.1518(4) 0.9140(5) 0.101(3) Uani 1 1 d .
O13 O 0.0852(8) 0.2361(6) 0.7257(9) 0.223(6) Uani 1 1 d .
N3 N 0.2135(8) 0.3214(5) 0.6134(6) 0.301(9) Uani 1 1 d DU
H3NA H 0.1900 0.3596 0.5994 0.361 Uiso 1 1 d R
H3NB H 0.2705 0.3304 0.6565 0.361 Uiso 1 1 d R
C44 C 0.2310(8) 0.2783(5) 0.5453(6) 0.168(7) Uani 1 1 d DU
H44A H 0.2991 0.2711 0.5577 0.253 Uiso 1 1 calc R
H44B H 0.2067 0.2937 0.4859 0.253 Uiso 1 1 calc R
H44C H 0.1980 0.2432 0.5497 0.253 Uiso 1 1 calc R
O14 O 1.0000 1.0000 1.0000 0.080(3) Uani 1 2 d S
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'
Cu Cu 0.3201 1.2651 '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
O3 Cd1 O3 180.000(1) . 3_657
O3 Cd1 O7 87.3(3) . .
O3 Cd1 O7 92.7(3) 3_657 .
O3 Cd1 O7 92.7(3) . 3_657
O3 Cd1 O7 87.3(3) 3_657 3_657
O7 Cd1 O7 180.000(1) . 3_657
O3 Cd1 O9 91.4(3) . 3_657
O3 Cd1 O9 88.6(3) 3_657 3_657
O7 Cd1 O9 93.4(2) . 3_657
O7 Cd1 O9 86.6(2) 3_657 3_657
O3 Cd1 O9 88.6(3) . .
O3 Cd1 O9 91.4(3) 3_657 .
O7 Cd1 O9 86.6(2) . .
O7 Cd1 O9 93.4(2) 3_657 .
O9 Cd1 O9 180.000(1) 3_657 .
O4 Cd2 O10 96.7(3) . .
O4 Cd2 O8 127.4(3) . .
O10 Cd2 O8 125.3(3) . .
O4 Cd2 O11 88.6(3) . .
O10 Cd2 O11 86.0(3) . .
O8 Cd2 O11 120.9(3) . .
O4 Cd2 O12 95.2(3) . .
O10 Cd2 O12 136.9(3) . .
O8 Cd2 O12 75.8(3) . .
O11 Cd2 O12 53.1(3) . .
O13 Cu1 O6 90.7(4) . .
O13 Cu1 O12 97.4(4) . .
O6 Cu1 O12 130.5(4) . .
O13 Cu1 O2 119.2(5) . 2_657
O6 Cu1 O2 130.9(4) . 2_657
O12 Cu1 O2 86.1(3) . 2_657
O13 Cu1 O8 160.9(4) . .
O6 Cu1 O8 80.2(3) . .
O12 Cu1 O8 76.5(3) . .
O2 Cu1 O8 78.8(4) 2_657 .
C2 C1 C6 118.1(11) . .
C2 C1 N1 124.8(11) . .
C6 C1 N1 116.8(10) . .
C1 C2 C3 124.8(12) . .
C1 C2 H2 117.6 . .
C3 C2 H2 117.6 . .
C4 C3 C2 121.3(11) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 114.1(12) . .
C5 C4 C7 114.3(13) . .
C3 C4 C7 131.5(11) . .
C4 C5 C6 127.4(14) . .
C4 C5 H5 116.3 . .
C6 C5 H5 116.3 . .
C1 C6 C5 114.3(12) . .
C1 C6 H6 122.8 . .
C5 C6 H6 122.8 . .
O2 C7 O1 129.9(13) . .
O2 C7 C4 126.1(12) . .
O1 C7 C4 104.0(12) . .
C9 C8 C13 119.2(11) . .
C9 C8 N1 119.5(10) . .
C13 C8 N1 121.2(11) . .
C8 C9 C10 119.5(11) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.2(12) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 119.7(10) . .
C10 C11 C14 118.6(10) . .
C12 C11 C14 121.7(9) . .
C11 C12 C13 120.4(11) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C8 C13 C12 120.4(12) . .
C8 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
O3 C14 O4 122.5(10) . .
O3 C14 C11 116.8(9) . .
O4 C14 C11 120.7(9) . .
C20 C15 C16 118.6(13) . .
C20 C15 N1 122.4(13) . 1_554
C16 C15 N1 119.0(12) . 1_554
C15 C16 C17 116.5(14) . .
C15 C16 H16 121.8 . .
C17 C16 H16 121.8 . .
C18 C17 C16 121.3(14) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C19 C18 C17 115.4(13) . .
C19 C18 C21 127.8(14) . .
C17 C18 C21 116.7(13) . .
C18 C19 C20 125.9(14) . .
C18 C19 H19 117.1 . .
C20 C19 H19 117.1 . .
C15 C20 C19 122.0(14) . .
C15 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
O5 C21 O6 122.0(13) . .
O5 C21 C18 122.7(15) . .
O6 C21 C18 114.1(14) . .
C27 C22 C23 119.9(10) . .
C27 C22 N2 120.9(10) . .
C23 C22 N2 118.6(9) . .
C24 C23 C22 117.6(10) . .
C24 C23 H23 121.2 . .
C22 C23 H23 121.2 . .
C23 C24 C25 123.7(11) . .
C23 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C24 C25 C26 118.8(10) . .
C24 C25 C28 120.9(9) . .
C26 C25 C28 120.4(8) . .
C27 C26 C25 120.8(9) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C22 119.1(9) . .
C26 C27 H27 120.4 . .
C22 C27 H27 120.4 . .
O7 C28 O8 120.1(10) . .
O7 C28 C25 120.6(9) . .
O8 C28 C25 119.2(9) . .
C34 C29 N2 119.2(10) . .
C34 C29 C30 118.8(10) . .
N2 C29 C30 121.9(11) . .
C31 C30 C29 120.1(10) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C30 123.8(10) . .
C32 C31 H31 118.1 . .
C30 C31 H31 118.1 . .
C31 C32 C33 119.0(9) . .
C31 C32 C35 125.0(9) . 2_656
C33 C32 C35 116.0(10) . 2_656
C34 C33 C32 122.2(11) . .
C34 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C33 C34 C29 116.1(11) . .
C33 C34 H34 122.0 . .
C29 C34 H34 122.0 . .
O9 C35 O10 123.6(9) . .
O9 C35 C32 115.6(10) . 2_646
O10 C35 C32 120.8(9) . 2_646
C37 C36 C41 123.3(11) . .
C37 C36 N2 119.1(10) . 1_455
C41 C36 N2 117.5(10) . 1_455
C36 C37 C38 118.5(11) . .
C36 C37 H37 120.8 . .
C38 C37 H37 120.8 . .
C37 C38 C39 122.7(11) . .
C37 C38 H38 118.6 . .
C39 C38 H38 118.6 . .
C40 C39 C38 114.5(10) . .
C40 C39 C42 124.3(10) . .
C38 C39 C42 121.1(10) . .
C39 C40 C41 123.7(11) . .
C39 C40 H40 118.2 . .
C41 C40 H40 118.2 . .
C36 C41 C40 116.9(10) . .
C36 C41 H41 121.6 . .
C40 C41 H41 121.6 . .
O12 C42 O11 120.5(10) . .
O12 C42 C39 122.6(10) . .
O11 C42 C39 116.8(10) . .
N3 C43 H43A 109.5 . .
N3 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N3 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C8 N1 C1 123.6(10) . .
C8 N1 C15 116.9(10) . 1_556
C1 N1 C15 116.8(9) . 1_556
C29 N2 C22 121.0(8) . .
C29 N2 C36 119.4(9) . 1_655
C22 N2 C36 119.6(8) . 1_655
C7 O2 Cu1 93.8(9) . 2_647
C14 O3 Cd1 145.4(7) . .
C14 O4 Cd2 118.6(7) . .
C21 O6 Cu1 101.8(9) . .
C28 O7 Cd1 126.4(6) . .
C28 O8 Cd2 107.3(7) . .
C28 O8 Cu1 135.2(7) . .
Cd2 O8 Cu1 102.7(3) . .
C35 O9 Cd1 129.4(7) . .
C35 O10 Cd2 105.1(6) . .
C42 O11 Cd2 97.5(7) . .
C42 O12 Cu1 124.5(7) . .
C42 O12 Cd2 88.8(7) . .
Cu1 O12 Cd2 96.6(3) . .
C43 N3 C44 128.0(9) . .
C43 N3 H3NA 97.0 . .
C44 N3 H3NA 124.9 . .
C43 N3 H3NB 88.6 . .
C44 N3 H3NB 111.4 . .
H3NA N3 H3NB 98.1 . .
N3 C44 H44A 109.5 . .
N3 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N3 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.198(8) .
Cd1 O3 2.198(8) 3_657
Cd1 O7 2.281(6) .
Cd1 O7 2.281(6) 3_657
Cd1 O9 2.300(7) 3_657
Cd1 O9 2.300(7) .
Cd2 O4 2.191(7) .
Cd2 O10 2.207(8) .
Cd2 O8 2.232(8) .
Cd2 O11 2.335(8) .
Cd2 O12 2.523(8) .
Cu1 O13 2.265(12) .
Cu1 O6 2.269(10) .
Cu1 O12 2.325(8) .
Cu1 O2 2.376(11) 2_657
Cu1 O8 2.406(7) .
C1 C2 1.338(14) .
C1 C6 1.367(17) .
C1 N1 1.451(14) .
C2 C3 1.350(15) .
C2 H2 0.9300 .
C3 C4 1.346(16) .
C3 H3 0.9300 .
C4 C5 1.333(17) .
C4 C7 1.538(17) .
C5 C6 1.434(18) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.143(17) .
C7 O1 1.374(15) .
C8 C9 1.318(16) .
C8 C13 1.320(14) .
C8 N1 1.429(14) .
C9 C10 1.408(15) .
C9 H9 0.9300 .
C10 C11 1.297(13) .
C10 H10 0.9300 .
C11 C12 1.325(15) .
C11 C14 1.525(13) .
C12 C13 1.369(14) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.246(12) .
C14 O4 1.292(12) .
C15 C20 1.309(16) .
C15 C16 1.420(19) .
C15 N1 1.453(16) 1_554
C16 C17 1.47(2) .
C16 H16 0.9300 .
C17 C18 1.383(18) .
C17 H17 0.9300 .
C18 C19 1.312(18) .
C18 C21 1.412(18) .
C19 C20 1.364(18) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O5 1.284(18) .
C21 O6 1.332(18) .
C22 C27 1.381(13) .
C22 C23 1.414(14) .
C22 N2 1.431(13) .
C23 C24 1.329(15) .
C23 H23 0.9300 .
C24 C25 1.355(13) .
C24 H24 0.9300 .
C25 C26 1.367(13) .
C25 C28 1.513(14) .
C26 C27 1.364(14) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O7 1.226(11) .
C28 O8 1.232(11) .
C29 C34 1.417(15) .
C29 N2 1.419(13) .
C29 C30 1.418(14) .
C30 C31 1.339(13) .
C30 H30 0.9300 .
C31 C32 1.283(13) .
C31 H31 0.9300 .
C32 C33 1.408(14) .
C32 C35 1.489(13) 2_656
C33 C34 1.391(15) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O9 1.259(12) .
C35 O10 1.293(13) .
C35 C32 1.489(13) 2_646
C36 C37 1.346(14) .
C36 C41 1.357(15) .
C36 N2 1.476(13) 1_455
C37 C38 1.371(15) .
C37 H37 0.9300 .
C38 C39 1.423(15) .
C38 H38 0.9300 .
C39 C40 1.374(14) .
C39 C42 1.436(14) .
C40 C41 1.407(15) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O12 1.251(12) .
C42 O11 1.259(13) .
C43 N3 1.506(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
N1 C15 1.453(16) 1_556
N2 C36 1.476(13) 1_655
O2 Cu1 2.376(11) 2_647
N3 C44 1.531(8) .
N3 H3NA 0.9567 .
N3 H3NB 0.9260 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
