#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:27:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177879 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/32/7223203.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_7223203
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 H48 Cd5 N4 O26, 2(C4 H9 N O), 2(C2 H8 N) '
_chemical_formula_sum            'C96 H82 Cd5 N8 O28'
_chemical_formula_weight         2357.70
_chemical_name_common            Cd-TCA-DEF
_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                 107.4750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5196(9)
_cell_length_b                   23.3670(14)
_cell_length_c                   15.6042(9)
_cell_measurement_reflns_used    5495
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.28
_cell_volume                     5049.8(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8877
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                7092
_reflns_number_total             8877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02393a2.cif
_cod_data_source_block           xb7311_0m
_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               7223203
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 0.74343(3) 0.058094(17) 1.08387(3) 0.03008(14) Uani 1 1 d .
Cd2 Cd 0.5000 0.0000 1.0000 0.02560(16) Uani 1 2 d S
Cd3 Cd 0.76650(3) 0.193777(18) 1.19489(3) 0.03642(15) Uani 1 1 d .
C1 C 0.6535(5) -0.0386(3) 0.6288(4) 0.0396(14) Uani 1 1 d .
C2 C 0.7334(5) -0.0097(3) 0.6831(4) 0.0442(16) Uani 1 1 d .
H2 H 0.7848 -0.0015 0.6611 0.053 Uiso 1 1 calc R
C3 C 0.7381(4) 0.0071(3) 0.7681(4) 0.0383(14) Uani 1 1 d .
H3 H 0.7919 0.0270 0.8028 0.046 Uiso 1 1 calc R
C4 C 0.6630(4) -0.0053(2) 0.8031(4) 0.0332(13) Uani 1 1 d .
C5 C 0.6654(4) 0.0116(2) 0.8969(4) 0.0325(13) Uani 1 1 d .
C6 C 0.5839(4) -0.0349(3) 0.7499(4) 0.0392(14) Uani 1 1 d .
H6 H 0.5333 -0.0442 0.7725 0.047 Uiso 1 1 calc R
C7 C 0.5795(5) -0.0508(3) 0.6637(4) 0.0445(16) Uani 1 1 d .
H7 H 0.5254 -0.0702 0.6284 0.053 Uiso 1 1 calc R
C8 C 0.6835(5) -0.0143(3) 0.4865(4) 0.0436(15) Uani 1 1 d .
C9 C 0.7278(5) -0.0346(3) 0.4249(4) 0.0536(18) Uani 1 1 d .
H9 H 0.7372 -0.0737 0.4204 0.064 Uiso 1 1 calc R
C10 C 0.7584(6) 0.0033(4) 0.3697(5) 0.063(2) Uani 1 1 d .
H10 H 0.7873 -0.0106 0.3282 0.076 Uiso 1 1 calc R
C11 C 0.7455(5) 0.0617(3) 0.3770(5) 0.0499(17) Uani 1 1 d .
C12 C 0.7019(5) 0.0817(3) 0.4390(5) 0.0531(17) Uani 1 1 d .
H12 H 0.6928 0.1208 0.4442 0.064 Uiso 1 1 calc R
C13 C 0.6715(5) 0.0435(3) 0.4936(4) 0.0500(17) Uani 1 1 d .
H13 H 0.6429 0.0575 0.5353 0.060 Uiso 1 1 calc R
C14 C 0.7748(5) 0.1021(4) 1.3148(5) 0.067(2) Uani 1 1 d .
C15 C 0.5832(5) -0.0974(3) 0.4944(4) 0.0446(15) Uani 1 1 d .
C16 C 0.5192(5) -0.0877(3) 0.4096(4) 0.0416(15) Uani 1 1 d .
H16 H 0.5233 -0.0540 0.3795 0.050 Uiso 1 1 calc R
C17 C 0.4492(5) -0.1280(3) 0.3695(4) 0.0424(15) Uani 1 1 d .
H17 H 0.4068 -0.1210 0.3126 0.051 Uiso 1 1 calc R
C18 C 0.4422(5) -0.1783(3) 0.4135(4) 0.0431(15) Uani 1 1 d .
C19 C 0.5096(6) -0.1887(3) 0.4956(5) 0.058(2) Uani 1 1 d .
H19 H 0.5079 -0.2232 0.5248 0.070 Uiso 1 1 calc R
C20 C 0.5788(6) -0.1491(3) 0.5347(5) 0.0579(19) Uani 1 1 d .
H20 H 0.6238 -0.1574 0.5897 0.070 Uiso 1 1 calc R
C21 C 0.6368(5) 0.2797(3) 1.1271(5) 0.0463(16) Uani 1 1 d .
C22 C 0.7114(4) -0.2132(3) 1.2630(5) 0.0416(15) Uani 1 1 d .
C23 C 0.7679(5) -0.1981(3) 1.2082(5) 0.0498(18) Uani 1 1 d .
H23 H 0.8111 -0.2244 1.1973 0.060 Uiso 1 1 calc R
C24 C 0.7601(5) -0.1455(3) 1.1707(4) 0.0462(16) Uani 1 1 d .
H24 H 0.8000 -0.1356 1.1364 0.055 Uiso 1 1 calc R
C25 C 0.6936(4) -0.1060(2) 1.1826(4) 0.0350(13) Uani 1 1 d .
C26 C 0.6346(4) -0.1220(3) 1.2330(4) 0.0418(15) Uani 1 1 d .
H26 H 0.5878 -0.0967 1.2396 0.050 Uiso 1 1 calc R
C27 C 0.6435(4) -0.1749(3) 1.2740(4) 0.0420(15) Uani 1 1 d .
H27 H 0.6039 -0.1847 1.3088 0.050 Uiso 1 1 calc R
C28 C 0.6890(4) -0.0477(3) 1.1442(4) 0.0382(14) Uani 1 1 d .
C29 C 1.1827(4) 0.2062(3) 1.1678(5) 0.0452(16) Uani 1 1 d .
C30 C 1.0997(4) 0.2369(3) 1.1340(5) 0.0490(17) Uani 1 1 d .
H30 H 1.1032 0.2759 1.1233 0.059 Uiso 1 1 calc R
C31 C 1.0104(5) 0.2108(3) 1.1154(5) 0.0513(17) Uani 1 1 d .
H31 H 0.9543 0.2325 1.0953 0.062 Uiso 1 1 calc R
C32 C 1.0046(4) 0.1518(3) 1.1269(4) 0.0407(14) Uani 1 1 d .
C33 C 1.0902(4) 0.1207(3) 1.1575(5) 0.0567(19) Uani 1 1 d .
H33 H 1.0871 0.0812 1.1637 0.068 Uiso 1 1 calc R
C34 C 1.1782(4) 0.1466(3) 1.1785(5) 0.0514(18) Uani 1 1 d .
H34 H 1.2345 0.1252 1.1996 0.062 Uiso 1 1 calc R
C35 C 0.9093(4) 0.1221(3) 1.1083(4) 0.0383(14) Uani 1 1 d .
C36 C 0.3498(4) 0.2079(3) 1.1655(4) 0.0419(15) Uani 1 1 d .
C37 C 0.4419(4) 0.2007(3) 1.2245(4) 0.0407(15) Uani 1 1 d .
H37 H 0.4559 0.2145 1.2829 0.049 Uiso 1 1 calc R
C38 C 0.5130(4) 0.1735(2) 1.1982(4) 0.0361(13) Uani 1 1 d .
H38 H 0.5741 0.1687 1.2389 0.043 Uiso 1 1 calc R
C39 C 0.4933(4) 0.1529(2) 1.1101(4) 0.0326(12) Uani 1 1 d .
C40 C 0.4022(5) 0.1606(3) 1.0510(4) 0.0487(16) Uani 1 1 d .
H40 H 0.3883 0.1474 0.9923 0.058 Uiso 1 1 calc R
C41 C 0.3321(4) 0.1876(3) 1.0778(5) 0.0553(19) Uani 1 1 d .
H41 H 0.2713 0.1926 1.0368 0.066 Uiso 1 1 calc R
C42 C 0.5648(4) 0.1210(2) 1.0808(4) 0.0349(13) Uani 1 1 d .
C43 C 0.7652(10) 0.2318(9) 0.9237(8) 0.165(8) Uani 1 1 d .
H43A H 0.7208 0.2615 0.8951 0.248 Uiso 1 1 calc R
H43B H 0.8252 0.2372 0.9108 0.248 Uiso 1 1 calc R
H43C H 0.7762 0.2334 0.9875 0.248 Uiso 1 1 calc R
C44 C 0.6113(7) 0.1803(5) 0.8783(6) 0.089(3) Uani 1 1 d .
H44A H 0.6032 0.1953 0.9329 0.133 Uiso 1 1 calc R
H44B H 0.5814 0.1433 0.8662 0.133 Uiso 1 1 calc R
H44C H 0.5817 0.2058 0.8295 0.133 Uiso 1 1 calc R
C45 C 0.8985(13) 0.1259(8) 0.6545(11) 0.212(10) Uani 1 1 d .
H45A H 0.8303 0.1193 0.6398 0.319 Uiso 1 1 calc R
H45B H 0.9209 0.1140 0.6054 0.319 Uiso 1 1 calc R
H45C H 0.9114 0.1660 0.6656 0.319 Uiso 1 1 calc R
C46 C 1.0103(10) 0.0399(7) 0.7353(10) 0.155(6) Uani 1 1 d D
H46A H 1.0744 0.0513 0.7373 0.233 Uiso 1 1 calc R
H46B H 0.9811 0.0192 0.6807 0.233 Uiso 1 1 calc R
H46C H 1.0132 0.0158 0.7859 0.233 Uiso 1 1 calc R
C47 C 0.9568(13) 0.0972(9) 0.8175(14) 0.211(12) Uani 1 1 d D
C48 C 1.0038(11) 0.0694(6) 0.9010(10) 0.150(6) Uani 1 1 d D
H48A H 0.9601 0.0426 0.9148 0.226 Uiso 1 1 calc R
H48B H 1.0228 0.0975 0.9479 0.226 Uiso 1 1 calc R
H48C H 1.0598 0.0495 0.8962 0.226 Uiso 1 1 calc R
N1 N 0.6489(4) -0.0543(2) 0.5389(3) 0.0509(15) Uani 1 1 d .
N2 N 0.7251(4) -0.2669(2) 1.3079(4) 0.0543(16) Uani 1 1 d .
N3 N 0.7236(9) 0.1747(5) 0.8888(7) 0.139(5) Uani 1 1 d .
H3A H 0.7507 0.1467 0.9279 0.167 Uiso 1 1 calc R
H3B H 0.7330 0.1670 0.8356 0.167 Uiso 1 1 calc R
N4 N 0.9509(13) 0.0920(8) 0.7385(15) 0.207(8) Uani 1 1 d DU
O1 O 0.6109(3) -0.01472(18) 0.9307(3) 0.0434(10) Uani 1 1 d .
O2 O 0.7238(3) 0.05031(19) 0.9360(3) 0.0448(10) Uani 1 1 d .
O3 O 0.7524(4) 0.1537(3) 1.3196(3) 0.0755(17) Uani 1 1 d .
O4 O 0.8166(4) 0.0825(3) 1.2607(4) 0.086(2) Uani 1 1 d .
O5 O 0.6797(4) 0.2806(2) 1.2087(3) 0.0604(13) Uani 1 1 d .
O6 O 0.6598(4) 0.2444(2) 1.0768(3) 0.0613(13) Uani 1 1 d .
O7 O 0.6161(3) -0.01655(17) 1.1346(3) 0.0419(10) Uani 1 1 d .
O8 O 0.7624(3) -0.03158(19) 1.1236(3) 0.0565(13) Uani 1 1 d .
O9 O 0.8331(3) 0.15293(19) 1.0942(3) 0.0415(10) Uani 1 1 d .
O10 O 0.9059(3) 0.06962(19) 1.1061(3) 0.0516(12) Uani 1 1 d .
O11 O 0.5388(3) 0.09382(17) 1.0087(3) 0.0416(10) Uani 1 1 d .
O12 O 0.6524(3) 0.12135(17) 1.1300(3) 0.0446(10) Uani 1 1 d .
O13 O 0.9042(4) 0.2405(3) 1.2679(5) 0.109(3) Uani 1 1 d .
O14 O 0.8934(12) 0.1456(6) 0.8176(10) 0.242(8) Uani 1 1 d 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
O8 Cd1 O12 125.41(18) . .
O8 Cd1 O2 100.41(18) . .
O12 Cd1 O2 118.56(16) . .
O8 Cd1 O10 91.91(17) . .
O12 Cd1 O10 123.56(16) . .
O2 Cd1 O10 88.42(17) . .
O8 Cd1 O9 143.02(15) . .
O12 Cd1 O9 75.29(14) . .
O2 Cd1 O9 92.29(14) . .
O10 Cd1 O9 53.58(14) . .
O1 Cd2 O1 180.000(1) . 3_657
O1 Cd2 O11 88.58(15) . .
O1 Cd2 O11 91.42(15) 3_657 .
O1 Cd2 O11 91.42(15) . 3_657
O1 Cd2 O11 88.58(15) 3_657 3_657
O11 Cd2 O11 180.0 . 3_657
O1 Cd2 O7 91.22(16) . 3_657
O1 Cd2 O7 88.78(16) 3_657 3_657
O11 Cd2 O7 89.60(15) . 3_657
O11 Cd2 O7 90.40(15) 3_657 3_657
O1 Cd2 O7 88.78(16) . .
O1 Cd2 O7 91.22(16) 3_657 .
O11 Cd2 O7 90.40(15) . .
O11 Cd2 O7 89.60(15) 3_657 .
O7 Cd2 O7 180.000(1) 3_657 .
O3 Cd3 O13 93.6(3) . .
O3 Cd3 O9 126.5(2) . .
O13 Cd3 O9 93.18(19) . .
O3 Cd3 O6 133.5(2) . .
O13 Cd3 O6 115.4(3) . .
O9 Cd3 O6 89.21(16) . .
O3 Cd3 O12 80.64(19) . .
O13 Cd3 O12 163.3(2) . .
O9 Cd3 O12 78.12(14) . .
O6 Cd3 O12 79.15(17) . .
O3 Cd3 O5 95.0(2) . .
O13 Cd3 O5 87.5(2) . .
O9 Cd3 O5 138.30(16) . .
O6 Cd3 O5 53.88(16) . .
O12 Cd3 O5 108.59(16) . .
C7 C1 C2 118.0(5) . .
C7 C1 N1 121.5(5) . .
C2 C1 N1 120.5(5) . .
C3 C2 C1 121.4(5) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 120.4(5) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C6 C4 C3 118.5(5) . .
C6 C4 C5 119.1(5) . .
C3 C4 C5 122.4(5) . .
O1 C5 O2 124.8(5) . .
O1 C5 C4 116.9(5) . .
O2 C5 C4 118.3(5) . .
C7 C6 C4 120.4(5) . .
C7 C6 H6 119.8 . .
C4 C6 H6 119.8 . .
C1 C7 C6 121.3(6) . .
C1 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C13 C8 C9 119.2(6) . .
C13 C8 N1 121.6(6) . .
C9 C8 N1 119.2(6) . .
C8 C9 C10 120.6(7) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 119.8(7) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 119.3(6) . .
C10 C11 C14 119.5(7) . 1_554
C12 C11 C14 121.1(8) . 1_554
C11 C12 C13 120.4(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C8 C13 C12 120.7(6) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
O3 C14 O4 124.8(7) . .
O3 C14 C11 115.9(8) . 1_556
O4 C14 C11 119.3(9) . 1_556
C20 C15 C16 118.1(6) . .
C20 C15 N1 121.2(6) . .
C16 C15 N1 120.7(6) . .
C15 C16 C17 120.6(6) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.4(6) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 118.3(6) . .
C19 C18 C21 121.1(6) . 2_646
C17 C18 C21 120.6(6) . 2_646
C20 C19 C18 121.1(7) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C15 121.3(7) . .
C19 C20 H20 119.3 . .
C15 C20 H20 119.3 . .
O5 C21 O6 120.7(6) . .
O5 C21 C18 120.6(6) . 2_656
O6 C21 C18 118.7(6) . 2_656
C27 C22 C23 119.1(6) . .
C27 C22 N2 120.6(5) . .
C23 C22 N2 120.2(5) . .
C24 C23 C22 120.4(6) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 121.3(6) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 118.1(5) . .
C26 C25 C28 121.4(5) . .
C24 C25 C28 120.5(5) . .
C27 C26 C25 121.3(6) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C22 C27 C26 119.6(6) . .
C22 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
O7 C28 O8 122.8(5) . .
O7 C28 C25 121.1(5) . .
O8 C28 C25 116.1(5) . .
C30 C29 C34 119.9(6) . .
C30 C29 N2 121.4(6) . 2_757
C34 C29 N2 118.7(6) . 2_757
C29 C30 C31 120.8(6) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C32 119.9(6) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C33 C32 C31 118.5(6) . .
C33 C32 C35 120.1(6) . .
C31 C32 C35 121.4(6) . .
C34 C33 C32 121.7(6) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C29 119.1(6) . .
C33 C34 H34 120.5 . .
C29 C34 H34 120.5 . .
O10 C35 O9 122.1(5) . .
O10 C35 C32 119.7(6) . .
O9 C35 C32 118.2(6) . .
C37 C36 C41 117.8(5) . .
C37 C36 N2 122.2(6) . 2_657
C41 C36 N2 120.1(6) . 2_657
C38 C37 C36 121.2(5) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C39 120.0(5) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 118.9(5) . .
C40 C39 C42 119.1(5) . .
C38 C39 C42 121.9(5) . .
C41 C40 C39 120.6(6) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 C36 121.5(6) . .
C40 C41 H41 119.2 . .
C36 C41 H41 119.2 . .
O11 C42 O12 121.5(5) . .
O11 C42 C39 119.5(5) . .
O12 C42 C39 118.9(5) . .
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 . .
N4 C45 H45A 109.5 . .
N4 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N4 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N4 C46 H46A 109.5 . .
N4 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N4 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N4 C47 C48 138(2) . .
N4 C47 O14 103.2(17) . .
C48 C47 O14 118.6(17) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C15 N1 C8 119.0(5) . .
C15 N1 C1 119.3(5) . .
C8 N1 C1 118.2(5) . .
C36 N2 C22 120.7(5) 2_647 .
C36 N2 C29 119.1(5) 2_647 2_747
C22 N2 C29 120.1(5) . 2_747
C43 N3 C44 104.6(11) . .
C43 N3 H3A 110.8 . .
C44 N3 H3A 110.8 . .
C43 N3 H3B 110.8 . .
C44 N3 H3B 110.8 . .
H3A N3 H3B 108.9 . .
C47 N4 C46 104.5(19) . .
C47 N4 C45 133.1(18) . .
C46 N4 C45 122.5(17) . .
C5 O1 Cd2 141.3(4) . .
C5 O2 Cd1 114.5(4) . .
C14 O3 Cd3 105.0(5) . .
C21 O5 Cd3 90.5(4) . .
C21 O6 Cd3 94.4(4) . .
C28 O7 Cd2 124.6(4) . .
C28 O8 Cd1 108.4(4) . .
C35 O9 Cd3 129.6(4) . .
C35 O9 Cd1 85.5(3) . .
Cd3 O9 Cd1 95.31(13) . .
C35 O10 Cd1 98.7(4) . .
C42 O11 Cd2 123.5(4) . .
C42 O12 Cd1 112.4(4) . .
C42 O12 Cd3 134.8(4) . .
Cd1 O12 Cd3 101.77(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.179(4) .
Cd1 O12 2.241(4) .
Cd1 O2 2.245(4) .
Cd1 O10 2.295(4) .
Cd1 O9 2.551(4) .
Cd2 O1 2.220(4) .
Cd2 O1 2.220(4) 3_657
Cd2 O11 2.258(4) .
Cd2 O11 2.258(4) 3_657
Cd2 O7 2.297(4) 3_657
Cd2 O7 2.297(4) .
Cd3 O3 2.223(5) .
Cd3 O13 2.263(6) .
Cd3 O9 2.287(4) .
Cd3 O6 2.341(5) .
Cd3 O12 2.372(4) .
Cd3 O5 2.432(5) .
C1 C7 1.373(8) .
C1 C2 1.389(9) .
C1 N1 1.431(7) .
C2 C3 1.365(8) .
C2 H2 0.9300 .
C3 C4 1.388(8) .
C3 H3 0.9300 .
C4 C6 1.385(8) .
C4 C5 1.506(8) .
C5 O1 1.239(7) .
C5 O2 1.264(7) .
C6 C7 1.379(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.372(9) .
C8 C9 1.391(9) .
C8 N1 1.428(8) .
C9 C10 1.399(10) .
C9 H9 0.9300 .
C10 C11 1.387(10) .
C10 H10 0.9300 .
C11 C12 1.387(10) .
C11 C14 1.503(10) 1_554
C12 C13 1.392(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.257(11) .
C14 O4 1.266(11) .
C14 C11 1.503(10) 1_556
C15 C20 1.372(9) .
C15 C16 1.387(9) .
C15 N1 1.418(8) .
C16 C17 1.389(8) .
C16 H16 0.9300 .
C17 C18 1.381(9) .
C17 H17 0.9300 .
C18 C19 1.380(9) .
C18 C21 1.498(9) 2_646
C19 C20 1.367(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O5 1.239(8) .
C21 O6 1.252(8) .
C21 C18 1.498(9) 2_656
C22 C27 1.379(8) .
C22 C23 1.396(8) .
C22 N2 1.423(7) .
C23 C24 1.351(9) .
C23 H23 0.9300 .
C24 C25 1.387(9) .
C24 H24 0.9300 .
C25 C26 1.380(8) .
C25 C28 1.480(8) .
C26 C27 1.379(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O7 1.256(7) .
C28 O8 1.260(7) .
C29 C30 1.366(9) .
C29 C34 1.406(9) .
C29 N2 1.424(7) 2_757
C30 C31 1.382(9) .
C30 H30 0.9300 .
C31 C32 1.396(9) .
C31 H31 0.9300 .
C32 C33 1.396(9) .
C32 C35 1.496(8) .
C33 C34 1.362(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O10 1.228(7) .
C35 O9 1.281(7) .
C36 C37 1.388(9) .
C36 C41 1.397(9) .
C36 N2 1.405(7) 2_657
C37 C38 1.376(8) .
C37 H37 0.9300 .
C38 C39 1.402(8) .
C38 H38 0.9300 .
C39 C40 1.379(8) .
C39 C42 1.459(8) .
C40 C41 1.364(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O11 1.247(7) .
C42 O12 1.273(7) .
C43 N3 1.499(19) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N3 1.594(15) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N4 1.53(2) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 N4 1.501(15) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N4 1.217(15) .
C47 C48 1.432(15) .
C47 O14 1.458(17) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
N2 C36 1.405(7) 2_647
N2 C29 1.424(7) 2_747
N3 H3A 0.9000 .
N3 H3B 0.9000 .
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 H3B O14 0.90 2.48 3.07(2) 123.6 .
N3 H3B O5 0.90 2.26 2.885(11) 126.5 4_565
N3 H3A O9 0.90 2.51 3.161(11) 129.2 .
N3 H3A O2 0.90 2.29 2.997(11) 134.7 .
