#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:27:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177879 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/32/7223202.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_7223202
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_moiety         'C84 H52 Cd5 N4 O26, 2(C2 H8 N), 2(H2 O)'
_chemical_formula_sum            'C88 H72 Cd5 N6 O28'
_chemical_formula_weight         2223.52
_chemical_name_common            Cd-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                 107.099(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6261(6)
_cell_length_b                   23.2526(9)
_cell_length_c                   15.7357(7)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.42
_cell_volume                     5115.1(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1094P)²+8.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                7343
_reflns_number_total             8921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02393a2.cif
_cod_data_source_block           1
_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_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7223202
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 0.25727(3) 0.300729(18) 0.69677(3) 0.03433(15) Uani 1 1 d .
Cd2 Cd 0.0000 0.5000 0.5000 0.02651(17) Uani 1 2 d S
Cd3 Cd 0.23509(3) 0.437743(16) 0.58374(3) 0.02975(15) Uani 1 1 d .
C1 C -0.1591(4) 0.2931(3) 0.6607(5) 0.0422(16) Uani 1 1 d .
C2 C -0.0705(4) 0.2996(3) 0.7213(4) 0.0397(15) Uani 1 1 d .
H2 H -0.0593 0.2858 0.7789 0.048 Uiso 1 1 calc R
C3 C 0.0025(4) 0.3268(3) 0.6967(4) 0.0371(14) Uani 1 1 d .
H3 H 0.0625 0.3310 0.7380 0.044 Uiso 1 1 calc R
C4 C -0.0133(4) 0.3477(2) 0.6117(4) 0.0329(13) Uani 1 1 d .
C5 C -0.1037(5) 0.3410(3) 0.5513(5) 0.0478(17) Uani 1 1 d .
H5 H -0.1154 0.3552 0.4939 0.057 Uiso 1 1 calc R
C6 C -0.1762(5) 0.3137(3) 0.5753(5) 0.0532(19) Uani 1 1 d .
H6 H -0.2361 0.3092 0.5341 0.064 Uiso 1 1 calc R
C7 C 0.0623(4) 0.3781(2) 0.5851(4) 0.0329(13) Uani 1 1 d .
C8 C -0.2180(4) 0.2114(3) 0.7302(5) 0.0415(15) Uani 1 1 d .
C9 C -0.1490(4) 0.1736(3) 0.7179(5) 0.0426(15) Uani 1 1 d .
H9 H -0.1118 0.1838 0.6815 0.051 Uiso 1 1 calc R
C10 C -0.1362(4) 0.1204(3) 0.7606(4) 0.0378(14) Uani 1 1 d .
H10 H -0.0878 0.0961 0.7550 0.045 Uiso 1 1 calc R
C11 C -0.1934(4) 0.1036(2) 0.8102(4) 0.0361(13) Uani 1 1 d .
C12 C -0.2617(5) 0.1411(3) 0.8227(5) 0.0481(17) Uani 1 1 d .
H12 H -0.3007 0.1298 0.8569 0.058 Uiso 1 1 calc R
C13 C -0.2725(5) 0.1948(3) 0.7852(5) 0.0504(18) Uani 1 1 d .
H13 H -0.3165 0.2203 0.7966 0.061 Uiso 1 1 calc R
C14 C 0.1849(5) 0.5442(3) 0.6495(4) 0.0396(15) Uani 1 1 d .
C15 C 0.6752(4) 0.2913(3) 0.6650(5) 0.0470(17) Uani 1 1 d .
C16 C 0.6674(5) 0.3494(3) 0.6772(6) 0.060(2) Uani 1 1 d .
H16 H 0.7224 0.3716 0.6980 0.073 Uiso 1 1 calc R
C17 C 0.5793(5) 0.3751(3) 0.6589(6) 0.058(2) Uani 1 1 d .
H17 H 0.5754 0.4145 0.6672 0.069 Uiso 1 1 calc R
C18 C 0.4954(4) 0.3428(3) 0.6278(4) 0.0414(15) Uani 1 1 d .
C19 C 0.5037(5) 0.2853(3) 0.6144(5) 0.0474(16) Uani 1 1 d .
H19 H 0.4487 0.2631 0.5938 0.057 Uiso 1 1 calc R
C20 C 0.5923(5) 0.2593(3) 0.6307(5) 0.0510(18) Uani 1 1 d .
H20 H 0.5963 0.2204 0.6187 0.061 Uiso 1 1 calc R
C21 C 0.3995(4) 0.3714(3) 0.6114(4) 0.0408(15) Uani 1 1 d .
C22 C 0.1679(4) 0.4879(3) 0.4008(4) 0.0366(14) Uani 1 1 d .
C23 C 0.1659(4) 0.5044(2) 0.3071(4) 0.0342(13) Uani 1 1 d .
C24 C 0.0869(4) 0.5331(3) 0.2526(4) 0.0380(14) Uani 1 1 d .
H24 H 0.0362 0.5427 0.2744 0.046 Uiso 1 1 calc R
C25 C 0.0828(4) 0.5475(3) 0.1675(4) 0.0407(14) Uani 1 1 d .
H25 H 0.0286 0.5658 0.1317 0.049 Uiso 1 1 calc R
C26 C 0.1582(4) 0.5354(3) 0.1333(4) 0.0374(14) Uani 1 1 d .
C27 C 0.2380(5) 0.5081(3) 0.1890(4) 0.0473(17) Uani 1 1 d .
H27 H 0.2908 0.5011 0.1691 0.057 Uiso 1 1 calc R
C28 C 0.2398(5) 0.4914(3) 0.2733(4) 0.0420(15) Uani 1 1 d .
H28 H 0.2921 0.4709 0.3081 0.050 Uiso 1 1 calc R
C29 C 0.1860(5) 0.5068(3) -0.0078(4) 0.0423(15) Uani 1 1 d .
C30 C 0.1722(5) 0.4492(3) 0.0034(5) 0.0517(17) Uani 1 1 d .
H30 H 0.1436 0.4373 0.0459 0.062 Uiso 1 1 calc R
C31 C 0.2004(5) 0.4090(3) -0.0478(5) 0.0565(19) Uani 1 1 d .
H31 H 0.1924 0.3702 -0.0379 0.068 Uiso 1 1 calc R
C32 C 0.2398(5) 0.4248(4) -0.1127(5) 0.0555(19) Uani 1 1 d .
C33 C 0.2535(6) 0.4822(4) -0.1249(5) 0.061(2) Uani 1 1 d .
H33 H 0.2808 0.4935 -0.1687 0.073 Uiso 1 1 calc R
C34 C 0.2272(6) 0.5242(3) -0.0730(5) 0.0543(18) Uani 1 1 d .
H34 H 0.2371 0.5630 -0.0818 0.065 Uiso 1 1 calc R
C35 C 0.2653(5) 0.3800(5) 0.8268(6) 0.075(3) Uani 1 1 d .
C36 C -0.0912(5) 0.0940(3) 0.5002(4) 0.0410(14) Uani 1 1 d .
C37 C -0.0289(5) 0.0861(3) 0.5845(4) 0.0424(15) Uani 1 1 d .
H37 H -0.0320 0.0525 0.6157 0.051 Uiso 1 1 calc R
C38 C 0.0381(4) 0.1277(3) 0.6228(4) 0.0382(14) Uani 1 1 d .
H38 H 0.0791 0.1217 0.6797 0.046 Uiso 1 1 calc R
C39 C 0.0452(5) 0.1778(3) 0.5785(4) 0.0392(14) Uani 1 1 d .
C40 C -0.0219(6) 0.1870(3) 0.4959(5) 0.0530(18) Uani 1 1 d .
H40 H -0.0209 0.2213 0.4658 0.064 Uiso 1 1 calc R
C41 C -0.0892(5) 0.1463(3) 0.4586(5) 0.0528(18) Uani 1 1 d .
H41 H -0.1343 0.1538 0.4043 0.063 Uiso 1 1 calc R
C42 C 0.1222(5) 0.2205(3) 0.6160(5) 0.0434(15) Uani 1 1 d .
C43 C 0.1042(8) 0.3133(5) 0.3733(7) 0.093(3) Uani 1 1 d .
H43A H 0.1029 0.3521 0.3934 0.140 Uiso 1 1 calc R
H43B H 0.0588 0.2906 0.3920 0.140 Uiso 1 1 calc R
H43C H 0.0880 0.3128 0.3095 0.140 Uiso 1 1 calc R
C44 C 0.2747(12) 0.3153(7) 0.3909(9) 0.151(6) Uani 1 1 d .
H44A H 0.2542 0.3216 0.3278 0.226 Uiso 1 1 calc R
H44B H 0.3326 0.2931 0.4066 0.226 Uiso 1 1 calc R
H44C H 0.2863 0.3516 0.4211 0.226 Uiso 1 1 calc R
N1 N -0.2343(3) 0.2651(2) 0.6864(5) 0.0533(16) Uani 1 1 d .
N2 N 0.1545(4) 0.5495(2) 0.0448(3) 0.0469(14) Uani 1 1 d .
N3 N 0.2081(11) 0.2874(6) 0.4143(7) 0.149(5) Uani 1 1 d .
H3A H 0.2225 0.2878 0.4739 0.178 Uiso 1 1 calc R
H3B H 0.2080 0.2505 0.3970 0.178 Uiso 1 1 calc R
O1 O 0.0418(3) 0.40498(16) 0.5130(3) 0.0418(10) Uani 1 1 d .
O2 O 0.1474(3) 0.37634(17) 0.6369(3) 0.0450(11) Uani 1 1 d .
O3 O 0.2588(4) 0.5255(2) 0.6336(4) 0.0587(13) Uani 1 1 d .
O4 O 0.1087(3) 0.51699(18) 0.6364(3) 0.0458(11) Uani 1 1 d .
O5 O 0.3950(3) 0.4241(2) 0.6121(4) 0.0581(13) Uani 1 1 d .
O6 O 0.3262(3) 0.3401(2) 0.5962(3) 0.0471(11) Uani 1 1 d .
O7 O 0.2246(3) 0.4497(2) 0.4403(3) 0.0467(11) Uani 1 1 d .
O8 O 0.1114(3) 0.51523(19) 0.4337(3) 0.0468(11) Uani 1 1 d .
O9 O 0.3126(4) 0.3962(3) 0.7768(5) 0.099(3) Uani 1 1 d .
O10 O 0.2360(5) 0.3293(3) 0.8296(4) 0.0821(19) Uani 1 1 d .
O11 O 0.1617(4) 0.2210(2) 0.6980(3) 0.0579(13) Uani 1 1 d .
O12 O 0.1480(4) 0.2545(2) 0.5656(3) 0.0597(13) Uani 1 1 d .
O13 O 0.3898(5) 0.2492(4) 0.7585(6) 0.151(5) Uani 1 1 d .
H13A H 0.3972 0.2136 0.7708 0.227 Uiso 1 1 d R
H13B H 0.4438 0.2655 0.7793 0.227 Uiso 1 1 d R
O14 O 0.5644(19) 0.3115(14) 0.8924(16) 0.49(2) Uani 1 1 d D
H14A H 0.6126 0.3298 0.9254 0.728 Uiso 1 1 d RD
H14B H 0.5155 0.3326 0.8851 0.728 Uiso 1 1 d RD
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
O13 Cd1 O10 95.2(3) . .
O13 Cd1 O6 90.7(2) . .
O10 Cd1 O6 135.5(2) . .
O13 Cd1 O11 90.9(3) . .
O10 Cd1 O11 88.9(2) . .
O6 Cd1 O11 135.14(17) . .
O13 Cd1 O2 164.3(3) . .
O10 Cd1 O2 83.7(2) . .
O6 Cd1 O2 79.35(14) . .
O11 Cd1 O2 104.77(17) . .
O13 Cd1 O12 113.3(3) . .
O10 Cd1 O12 131.4(2) . .
O6 Cd1 O12 84.55(16) . .
O11 Cd1 O12 54.11(17) . .
O2 Cd1 O12 78.10(17) . .
O13 Cd1 O9 98.2(4) . .
O10 Cd1 O9 53.9(2) . .
O6 Cd1 O9 81.6(2) . .
O11 Cd1 O9 142.21(19) . .
O2 Cd1 O9 68.5(2) . .
O12 Cd1 O9 145.6(2) . .
O8 Cd2 O8 180.000(1) . 3_566
O8 Cd2 O1 91.05(15) . 3_566
O8 Cd2 O1 88.95(15) 3_566 3_566
O8 Cd2 O1 88.95(15) . .
O8 Cd2 O1 91.05(15) 3_566 .
O1 Cd2 O1 180.000(1) 3_566 .
O8 Cd2 O4 90.57(18) . .
O8 Cd2 O4 89.43(18) 3_566 .
O1 Cd2 O4 90.61(16) 3_566 .
O1 Cd2 O4 89.39(16) . .
O8 Cd2 O4 89.43(18) . 3_566
O8 Cd2 O4 90.57(18) 3_566 3_566
O1 Cd2 O4 89.39(16) 3_566 3_566
O1 Cd2 O4 90.61(16) . 3_566
O4 Cd2 O4 180.000(1) . 3_566
O3 Cd3 O7 101.76(19) . .
O3 Cd3 O2 120.73(19) . .
O7 Cd3 O2 125.46(18) . .
O3 Cd3 O5 90.81(19) . .
O7 Cd3 O5 88.69(18) . .
O2 Cd3 O5 120.49(17) . .
O3 Cd3 O6 139.83(17) . .
O7 Cd3 O6 93.80(15) . .
O2 Cd3 O6 75.72(14) . .
O5 Cd3 O6 52.41(17) . .
C2 C1 C6 120.2(5) . .
C2 C1 N1 120.0(6) . .
C6 C1 N1 119.8(6) . .
C1 C2 C3 120.2(6) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 120.4(6) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 118.6(5) . .
C3 C4 C7 121.3(5) . .
C5 C4 C7 120.1(5) . .
C6 C5 C4 121.2(6) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C1 C6 C5 119.4(6) . .
C1 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
O1 C7 O2 121.7(5) . .
O1 C7 C4 119.8(6) . .
O2 C7 C4 118.5(5) . .
C13 C8 C9 118.8(5) . .
C13 C8 N1 120.2(5) . .
C9 C8 N1 121.0(5) . .
C10 C9 C8 119.6(5) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 120.9(5) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 119.6(5) . .
C10 C11 C14 121.0(5) . 2_546
C12 C11 C14 119.4(6) . 2_546
C13 C12 C11 120.6(6) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 120.4(6) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
O4 C14 O3 124.8(6) . .
O4 C14 C11 119.6(6) . 2_556
O3 C14 C11 115.5(6) . 2_556
C16 C15 C20 118.7(6) . .
C16 C15 N1 120.3(6) . 1_655
C20 C15 N1 121.0(6) . 1_655
C17 C16 C15 120.7(7) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.9(6) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 118.1(6) . .
C19 C18 C21 121.8(6) . .
C17 C18 C21 120.1(6) . .
C18 C19 C20 121.3(6) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C15 120.2(6) . .
C19 C20 H20 119.9 . .
C15 C20 H20 119.9 . .
O5 C21 O6 122.2(6) . .
O5 C21 C18 119.2(6) . .
O6 C21 C18 118.5(6) . .
O7 C22 O8 124.8(6) . .
O7 C22 C23 118.9(5) . .
O8 C22 C23 116.3(5) . .
C28 C23 C24 118.2(5) . .
C28 C23 C22 122.0(6) . .
C24 C23 C22 119.8(5) . .
C25 C24 C23 120.8(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 121.3(6) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C27 C26 C25 117.5(5) . .
C27 C26 N2 120.6(5) . .
C25 C26 N2 121.9(6) . .
C28 C27 C26 120.8(6) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C23 C28 C27 121.2(6) . .
C23 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C30 C29 C34 119.2(6) . .
C30 C29 N2 120.7(6) . .
C34 C29 N2 120.0(6) . .
C31 C30 C29 120.6(6) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C32 C31 C30 121.5(7) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 118.6(6) . .
C31 C32 C35 121.2(8) . 1_554
C33 C32 C35 120.2(8) . 1_554
C32 C33 C34 121.4(7) . .
C32 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C29 C34 C33 118.7(7) . .
C29 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
O9 C35 O10 124.2(8) . .
O9 C35 C32 118.0(10) . 1_556
O10 C35 C32 117.8(8) . 1_556
C37 C36 C41 118.1(6) . .
C37 C36 N2 121.7(6) . 2_545
C41 C36 N2 120.1(6) . 2_545
C38 C37 C36 120.4(6) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 121.4(6) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C38 C39 C40 117.6(6) . .
C38 C39 C42 121.7(6) . .
C40 C39 C42 120.7(6) . .
C41 C40 C39 120.9(6) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C36 121.2(7) . .
C40 C41 H41 119.4 . .
C36 C41 H41 119.4 . .
O11 C42 O12 121.0(6) . .
O11 C42 C39 118.8(6) . .
O12 C42 C39 120.2(6) . .
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 . .
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 . .
C15 N1 C8 120.8(5) 1_455 .
C15 N1 C1 118.9(5) 1_455 .
C8 N1 C1 120.3(5) . .
C26 N2 C36 119.1(5) . 2
C26 N2 C29 118.5(5) . .
C36 N2 C29 118.7(5) 2 .
C44 N3 C43 113.6(13) . .
C44 N3 H3A 108.8 . .
C43 N3 H3A 108.8 . .
C44 N3 H3B 108.8 . .
C43 N3 H3B 108.8 . .
H3A N3 H3B 107.7 . .
C7 O1 Cd2 123.3(3) . .
C7 O2 Cd3 107.4(3) . .
C7 O2 Cd1 134.2(4) . .
Cd3 O2 Cd1 102.96(15) . .
C14 O3 Cd3 110.0(4) . .
C14 O4 Cd2 125.5(4) . .
C21 O5 Cd3 101.1(4) . .
C21 O6 Cd1 128.3(4) . .
C21 O6 Cd3 84.3(4) . .
Cd1 O6 Cd3 94.63(14) . .
C22 O7 Cd3 115.4(4) . .
C22 O8 Cd2 140.7(4) . .
C35 O9 Cd1 84.0(6) . .
C35 O10 Cd1 95.7(5) . .
C42 O11 Cd1 95.4(4) . .
C42 O12 Cd1 89.2(4) . .
Cd1 O13 H13A 131.0 . .
Cd1 O13 H13B 121.0 . .
H13A O13 H13B 107.7 . .
H14A O14 H14B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.243(6) .
Cd1 O10 2.300(6) .
Cd1 O6 2.302(4) .
Cd1 O11 2.326(5) .
Cd1 O2 2.382(4) .
Cd1 O12 2.456(5) .
Cd1 O9 2.563(6) .
Cd2 O8 2.207(4) .
Cd2 O8 2.207(4) 3_566
Cd2 O1 2.286(4) 3_566
Cd2 O1 2.286(4) .
Cd2 O4 2.299(4) .
Cd2 O4 2.299(4) 3_566
Cd3 O3 2.176(4) .
Cd3 O7 2.235(4) .
Cd3 O2 2.239(4) .
Cd3 O5 2.271(4) .
Cd3 O6 2.610(5) .
C1 C2 1.372(9) .
C1 C6 1.379(10) .
C1 N1 1.435(7) .
C2 C3 1.391(8) .
C2 H2 0.9300 .
C3 C4 1.377(8) .
C3 H3 0.9300 .
C4 C5 1.391(9) .
C4 C7 1.474(7) .
C5 C6 1.380(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O1 1.252(7) .
C7 O2 1.272(7) .
C8 C13 1.393(8) .
C8 C9 1.394(8) .
C8 N1 1.413(8) .
C9 C10 1.393(8) .
C9 H9 0.9300 .
C10 C11 1.359(8) .
C10 H10 0.9300 .
C11 C12 1.383(9) .
C11 C14 1.509(8) 2_546
C12 C13 1.370(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.245(8) .
C14 O3 1.258(8) .
C14 C11 1.509(8) 2_556
C15 C16 1.375(10) .
C15 C20 1.389(10) .
C15 N1 1.404(8) 1_655
C16 C17 1.371(9) .
C16 H16 0.9300 .
C17 C18 1.399(10) .
C17 H17 0.9300 .
C18 C19 1.365(9) .
C18 C21 1.504(8) .
C19 C20 1.383(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O5 1.228(8) .
C21 O6 1.258(8) .
C22 O7 1.249(8) .
C22 O8 1.266(7) .
C22 C23 1.514(8) .
C23 C28 1.371(8) .
C23 C24 1.392(8) .
C24 C25 1.364(8) .
C24 H24 0.9300 .
C25 C26 1.392(8) .
C25 H25 0.9300 .
C26 C27 1.389(9) .
C26 N2 1.416(7) .
C27 C28 1.376(9) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.374(10) .
C29 C34 1.394(9) .
C29 N2 1.450(8) .
C30 C31 1.373(9) .
C30 H30 0.9300 .
C31 C32 1.363(11) .
C31 H31 0.9300 .
C32 C33 1.372(11) .
C32 C35 1.529(10) 1_554
C33 C34 1.397(10) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O9 1.247(11) .
C35 O10 1.261(12) .
C35 C32 1.529(10) 1_556
C36 C37 1.384(9) .
C36 C41 1.385(9) .
C36 N2 1.431(8) 2_545
C37 C38 1.382(9) .
C37 H37 0.9300 .
C38 C39 1.379(9) .
C38 H38 0.9300 .
C39 C40 1.396(10) .
C39 C42 1.486(9) .
C40 C41 1.368(10) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O11 1.249(8) .
C42 O12 1.253(8) .
C43 N3 1.585(16) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N3 1.310(17) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
N1 C15 1.404(8) 1_455
N2 C36 1.431(8) 2
N3 H3A 0.9000 .
N3 H3B 0.9000 .
O13 H13A 0.8500 .
O13 H13B 0.8500 .
O14 H14A 0.8569 .
O14 H14B 0.8468 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O12 0.90 2.19 2.875(12) 132.4 .
N3 H3A O6 0.90 2.40 3.127(14) 137.7 .
N3 H3B O10 0.90 2.23 3.101(16) 162.0 4_565
O13 H13B O14 0.85 2.36 3.15(4) 153.6 .
O14 H14B O13 0.85 2.99 3.15(4) 92.5 .
