#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:27:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177879 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/32/7223205.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_7223205
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(C H4 O) '
_chemical_formula_sum            'C90 H76 Cd5 N6 O28'
_chemical_formula_weight         2251.57
_chemical_name_systematic        1-CH3OH
_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
;
2015-09-12 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.990(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5830(13)
_cell_length_b                   23.241(2)
_cell_length_c                   15.6338(14)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.22
_cell_volume                     5067.4(8)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00139(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8639
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0563
_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)+(0.1050P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                6238
_reflns_number_total             8639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc02393a2.cif
_cod_data_source_block           xb7407_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               7223205
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 0.0000 0.5000 0.5000 0.02925(12) Uani 1 2 d S
Cd2 Cd 0.23637(3) 0.437629(14) 0.58375(2) 0.03502(10) Uani 1 1 d .
Cd3 Cd 0.25806(3) 0.301056(16) 0.69640(2) 0.04023(11) Uani 1 1 d .
C1 C 0.1562(4) 0.5360(2) 0.1322(3) 0.0441(14) Uani 1 1 d .
C2 C 0.2371(4) 0.5089(3) 0.1869(4) 0.0543(16) Uani 1 1 d .
H2 H 0.2900 0.5020 0.1665 0.065 Uiso 1 1 calc R
C3 C 0.2380(4) 0.4921(2) 0.2727(3) 0.0471(15) Uani 1 1 d .
H3 H 0.2902 0.4713 0.3073 0.057 Uiso 1 1 calc R
C4 C 0.1665(4) 0.5048(2) 0.3071(3) 0.0380(13) Uani 1 1 d .
C5 C 0.0870(4) 0.5333(2) 0.2521(3) 0.0447(14) Uani 1 1 d .
H5 H 0.0359 0.5425 0.2738 0.054 Uiso 1 1 calc R
C6 C 0.0834(4) 0.5478(2) 0.1663(3) 0.0452(15) Uani 1 1 d .
H6 H 0.0292 0.5664 0.1306 0.054 Uiso 1 1 calc R
C7 C 0.1685(4) 0.4879(2) 0.3998(3) 0.0403(14) Uani 1 1 d .
C8 C 0.1857(4) 0.5076(2) 0.9912(4) 0.0486(15) Uani 1 1 d .
C9 C 0.2268(5) 0.5243(3) 0.9257(4) 0.0577(17) Uani 1 1 d .
H9 H 0.2359 0.5632 0.9169 0.069 Uiso 1 1 calc R
C10 C 0.2539(5) 0.4847(3) 0.8744(4) 0.067(2) Uani 1 1 d .
H10 H 0.2810 0.4969 0.8306 0.081 Uiso 1 1 calc R
C11 C 0.2417(4) 0.4263(3) 0.8860(4) 0.0577(18) Uani 1 1 d .
C12 C 0.2018(5) 0.4109(3) 0.9492(4) 0.0659(19) Uani 1 1 d .
H12 H 0.1945 0.3719 0.9586 0.079 Uiso 1 1 calc R
C13 C 0.1705(5) 0.4500(3) 1.0018(4) 0.0576(17) Uani 1 1 d .
H13 H 0.1401 0.4376 1.0431 0.069 Uiso 1 1 calc R
C14 C 0.2669(5) 0.3827(4) 0.8250(5) 0.081(2) Uani 1 1 d .
C15 C 0.1249(4) 0.2208(2) 0.6192(4) 0.0540(16) Uani 1 1 d .
C16 C 0.0470(4) 0.1774(2) 0.5798(4) 0.0500(15) Uani 1 1 d .
C17 C 0.0391(4) 0.1273(2) 0.6242(4) 0.0466(15) Uani 1 1 d .
H17 H 0.0801 0.1211 0.6813 0.056 Uiso 1 1 calc R
C18 C -0.0283(4) 0.0864(2) 0.5856(3) 0.0462(15) Uani 1 1 d .
H18 H -0.0324 0.0529 0.6169 0.055 Uiso 1 1 calc R
C19 C -0.0894(4) 0.0944(2) 0.5015(4) 0.0490(15) Uani 1 1 d .
C20 C -0.0859(5) 0.1462(2) 0.4605(4) 0.0598(18) Uani 1 1 d .
H20 H -0.1309 0.1537 0.4058 0.072 Uiso 1 1 calc R
C21 C -0.0202(5) 0.1862(3) 0.4964(4) 0.0622(19) Uani 1 1 d .
H21 H -0.0190 0.2204 0.4657 0.075 Uiso 1 1 calc R
C22 C -0.1571(4) 0.2934(2) 0.6634(4) 0.0513(16) Uani 1 1 d .
C23 C -0.1756(4) 0.3137(2) 0.5774(4) 0.0561(18) Uani 1 1 d .
H23 H -0.2360 0.3091 0.5367 0.067 Uiso 1 1 calc R
C24 C -0.1036(4) 0.3410(2) 0.5521(4) 0.0506(16) Uani 1 1 d .
H24 H -0.1161 0.3552 0.4942 0.061 Uiso 1 1 calc R
C25 C -0.0132(4) 0.3475(2) 0.6117(3) 0.0370(13) Uani 1 1 d .
C26 C 0.0019(4) 0.3266(2) 0.6967(4) 0.0426(14) Uani 1 1 d .
H26 H 0.0621 0.3309 0.7378 0.051 Uiso 1 1 calc R
C27 C -0.0686(4) 0.2995(2) 0.7232(4) 0.0410(14) Uani 1 1 d .
H27 H -0.0562 0.2855 0.7812 0.049 Uiso 1 1 calc R
C28 C 0.0609(3) 0.37861(19) 0.5827(4) 0.0366(13) Uani 1 1 d .
C29 C 0.2173(4) 0.7116(2) 0.7692(4) 0.0479(15) Uani 1 1 d .
C30 C 0.1473(4) 0.6733(2) 0.7804(4) 0.0449(14) Uani 1 1 d .
H30 H 0.1093 0.6834 0.8166 0.054 Uiso 1 1 calc R
C31 C 0.1348(4) 0.6205(2) 0.7379(4) 0.0440(14) Uani 1 1 d .
H31 H 0.0857 0.5964 0.7425 0.053 Uiso 1 1 calc R
C32 C 0.1935(4) 0.6037(2) 0.6893(4) 0.0426(15) Uani 1 1 d .
C33 C 0.2610(4) 0.6411(2) 0.6759(4) 0.0536(16) Uani 1 1 d .
H33 H 0.2996 0.6295 0.6411 0.064 Uiso 1 1 calc R
C34 C 0.2725(4) 0.6947(2) 0.7127(4) 0.0543(17) Uani 1 1 d .
H34 H 0.3165 0.7201 0.7006 0.065 Uiso 1 1 calc R
C35 C 0.1832(4) 0.5444(2) 0.6489(4) 0.0467(16) Uani 1 1 d .
C36 C 0.6763(4) 0.2915(2) 0.6669(4) 0.0462(15) Uani 1 1 d .
C37 C 0.5929(4) 0.2593(2) 0.6318(4) 0.0533(16) Uani 1 1 d .
H37 H 0.5971 0.2203 0.6199 0.064 Uiso 1 1 calc R
C38 C 0.5031(4) 0.2856(2) 0.6144(4) 0.0528(17) Uani 1 1 d .
H38 H 0.4475 0.2638 0.5938 0.063 Uiso 1 1 calc R
C39 C 0.4971(4) 0.3431(2) 0.6279(4) 0.0471(15) Uani 1 1 d .
C40 C 0.5797(4) 0.3754(2) 0.6607(5) 0.0621(19) Uani 1 1 d .
H40 H 0.5757 0.4146 0.6711 0.075 Uiso 1 1 calc R
C41 C 0.6680(5) 0.3492(3) 0.6778(5) 0.067(2) Uani 1 1 d .
H41 H 0.7232 0.3714 0.6972 0.081 Uiso 1 1 calc R
C42 C 0.4014(4) 0.3706(2) 0.6103(4) 0.0447(15) Uani 1 1 d .
C43 C 0.2745(9) 0.3163(5) 0.3890(6) 0.169(5) Uani 1 1 d .
H43A H 0.2514 0.3175 0.3249 0.253 Uiso 1 1 calc R
H43B H 0.3369 0.2989 0.4071 0.253 Uiso 1 1 calc R
H43C H 0.2787 0.3548 0.4123 0.253 Uiso 1 1 calc R
C44 C 0.1066(7) 0.3132(4) 0.3760(6) 0.118(4) Uani 1 1 d .
H44A H 0.1105 0.3542 0.3697 0.177 Uiso 1 1 calc R
H44B H 0.0681 0.3046 0.4148 0.177 Uiso 1 1 calc R
H44C H 0.0781 0.2963 0.3184 0.177 Uiso 1 1 calc R
N1 N 0.1537(4) 0.55012(19) 0.0432(3) 0.0529(13) Uani 1 1 d .
N2 N -0.2333(3) 0.26527(19) 0.6892(3) 0.0541(13) Uani 1 1 d .
N3 N 0.2162(8) 0.2865(5) 0.4196(7) 0.184(5) Uani 1 1 d .
H3A H 0.2332 0.2888 0.4796 0.220 Uiso 1 1 calc R
H3B H 0.2178 0.2493 0.4041 0.220 Uiso 1 1 calc R
O1 O 0.1109(3) 0.51543(16) 0.4332(2) 0.0522(10) Uani 1 1 d .
O2 O 0.2237(3) 0.44960(17) 0.4388(2) 0.0500(10) Uani 1 1 d .
O3 O 0.3128(4) 0.3978(3) 0.7739(4) 0.1043(18) Uani 1 1 d U
O4 O 0.2377(4) 0.3312(2) 0.8283(3) 0.0914(18) Uani 1 1 d U
O5 O 0.1499(3) 0.25425(18) 0.5677(3) 0.0724(14) Uani 1 1 d U
O6 O 0.1630(3) 0.22015(19) 0.7014(3) 0.0684(14) Uani 1 1 d .
O7 O 0.0403(3) 0.40536(14) 0.5124(2) 0.0462(10) Uani 1 1 d .
O8 O 0.1469(3) 0.37612(14) 0.6347(3) 0.0487(10) Uani 1 1 d .
O9 O 0.1088(3) 0.51696(15) 0.6358(2) 0.0480(11) Uani 1 1 d .
O10 O 0.2595(3) 0.52532(16) 0.6333(3) 0.0619(13) Uani 1 1 d .
O11 O 0.3278(3) 0.34112(18) 0.5954(2) 0.0522(11) Uani 1 1 d .
O12 O 0.3968(3) 0.42356(18) 0.6113(3) 0.0627(13) Uani 1 1 d .
O13 O 0.3919(4) 0.2496(3) 0.7594(5) 0.161(3) Uani 1 1 d .
H13A H 0.4231 0.2448 0.7217 0.241 Uiso 1 1 d R
H13B H 0.3785 0.2165 0.7756 0.241 Uiso 1 1 d R
O14 O 0.5313(9) 0.2902(5) 0.8702(9) 0.309(7) Uiso 1 1 d D
H14 H 0.5600 0.2597 0.8844 0.463 Uiso 1 1 calc R
C45 C 0.5885(13) 0.3362(7) 0.9180(14) 0.340(12) Uiso 1 1 d D
H45A H 0.6512 0.3221 0.9491 0.510 Uiso 1 1 calc R
H45B H 0.5589 0.3518 0.9604 0.510 Uiso 1 1 calc R
H45C H 0.5937 0.3658 0.8768 0.510 Uiso 1 1 calc R
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
O1 Cd1 O1 180.000(1) 3_566 .
O1 Cd1 O7 89.46(14) 3_566 3_566
O1 Cd1 O7 90.54(14) . 3_566
O1 Cd1 O7 90.54(14) 3_566 .
O1 Cd1 O7 89.46(14) . .
O7 Cd1 O7 180.000(1) 3_566 .
O1 Cd1 O9 89.66(15) 3_566 .
O1 Cd1 O9 90.34(15) . .
O7 Cd1 O9 90.26(13) 3_566 .
O7 Cd1 O9 89.74(13) . .
O1 Cd1 O9 90.34(15) 3_566 3_566
O1 Cd1 O9 89.66(15) . 3_566
O7 Cd1 O9 89.74(13) 3_566 3_566
O7 Cd1 O9 90.26(13) . 3_566
O9 Cd1 O9 180.000(1) . 3_566
O10 Cd2 O8 121.31(16) . .
O10 Cd2 O2 101.69(16) . .
O8 Cd2 O2 123.87(14) . .
O10 Cd2 O12 91.35(16) . .
O8 Cd2 O12 121.07(14) . .
O2 Cd2 O12 89.16(16) . .
O10 Cd2 O11 139.93(14) . .
O8 Cd2 O11 76.28(13) . .
O2 Cd2 O11 93.87(13) . .
O12 Cd2 O11 51.84(14) . .
O13 Cd3 O4 95.3(2) . .
O13 Cd3 O11 90.83(19) . .
O4 Cd3 O11 134.04(18) . .
O13 Cd3 O6 90.3(2) . .
O4 Cd3 O6 88.94(19) . .
O11 Cd3 O6 136.63(15) . .
O13 Cd3 O8 164.5(2) . .
O4 Cd3 O8 83.58(16) . .
O11 Cd3 O8 79.14(13) . .
O6 Cd3 O8 105.14(14) . .
O13 Cd3 O5 113.2(2) . .
O4 Cd3 O5 131.66(18) . .
O11 Cd3 O5 85.58(15) . .
O6 Cd3 O5 54.63(15) . .
O8 Cd3 O5 78.01(14) . .
O13 Cd3 O3 98.5(2) . .
O4 Cd3 O3 53.75(19) . .
O11 Cd3 O3 80.29(16) . .
O6 Cd3 O3 142.16(17) . .
O8 Cd3 O3 68.36(15) . .
O5 Cd3 O3 145.35(16) . .
O13 Cd3 C14 101.4(2) . .
O4 Cd3 C14 27.6(2) . .
O11 Cd3 C14 106.7(2) . .
O6 Cd3 C14 115.5(2) . .
O8 Cd3 C14 70.77(18) . .
O5 Cd3 C14 143.15(18) . .
O3 Cd3 C14 26.6(2) . .
C6 C1 C2 118.3(5) . .
C6 C1 N1 122.9(5) . .
C2 C1 N1 118.8(5) . .
C1 C2 C3 119.1(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 122.4(5) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 117.6(5) . .
C3 C4 C7 122.3(5) . .
C5 C4 C7 120.1(5) . .
C6 C5 C4 120.6(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C1 C6 C5 121.9(5) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
O2 C7 O1 124.7(5) . .
O2 C7 C4 119.6(5) . .
O1 C7 C4 115.7(4) . .
C13 C8 C9 118.9(6) . .
C13 C8 N1 120.7(5) . 1_556
C9 C8 N1 120.3(5) . 1_556
C10 C9 C8 120.8(6) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 121.2(6) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 117.3(6) . .
C12 C11 C14 121.9(6) . .
C10 C11 C14 120.7(6) . .
C11 C12 C13 123.6(6) . .
C11 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
C8 C13 C12 118.3(6) . .
C8 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
O3 C14 O4 122.8(7) . .
O3 C14 C11 119.8(7) . .
O4 C14 C11 117.3(7) . .
O3 C14 Cd3 68.8(4) . .
O4 C14 Cd3 55.6(4) . .
C11 C14 Cd3 164.0(5) . .
O5 C15 O6 123.3(6) . .
O5 C15 C16 118.7(5) . .
O6 C15 C16 118.0(6) . .
C17 C16 C21 117.1(5) . .
C17 C16 C15 121.5(5) . .
C21 C16 C15 121.4(5) . .
C18 C17 C16 121.2(5) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C19 C18 C17 120.6(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 117.8(5) . .
C18 C19 N1 121.4(5) . 2_545
C20 C19 N1 120.8(5) . 2_545
C21 C20 C19 122.3(6) . .
C21 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C20 C21 C16 120.7(6) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C27 C22 C23 120.8(5) . .
C27 C22 N2 120.5(5) . .
C23 C22 N2 118.8(5) . .
C22 C23 C24 119.3(5) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C25 120.8(5) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 117.8(5) . .
C26 C25 C28 123.1(5) . .
C24 C25 C28 119.1(5) . .
C25 C26 C27 122.3(5) . .
C25 C26 H26 118.8 . .
C27 C26 H26 118.8 . .
C22 C27 C26 119.0(5) . .
C22 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
O7 C28 O8 122.1(5) . .
O7 C28 C25 121.0(4) . .
O8 C28 C25 116.9(4) . .
N2 C29 C30 122.5(5) 2_556 .
N2 C29 C34 119.4(5) 2_556 .
C30 C29 C34 118.1(5) . .
C31 C30 C29 120.1(5) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C30 120.6(5) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 120.0(5) . .
C31 C32 C35 119.8(5) . .
C33 C32 C35 120.2(5) . .
C34 C33 C32 121.3(6) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C33 C34 C29 119.6(5) . .
C33 C34 H34 120.2 . .
C29 C34 H34 120.2 . .
O9 C35 O10 124.2(5) . .
O9 C35 C32 121.5(6) . .
O10 C35 C32 114.2(5) . .
C41 C36 C37 118.6(5) . .
C41 C36 N2 120.6(5) . 1_655
C37 C36 N2 120.8(5) . 1_655
C38 C37 C36 120.1(5) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 119.9(5) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 120.1(5) . .
C38 C39 C42 119.6(5) . .
C40 C39 C42 120.3(5) . .
C41 C40 C39 119.7(5) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C36 C41 C40 121.6(6) . .
C36 C41 H41 119.2 . .
C40 C41 H41 119.2 . .
O12 C42 O11 120.6(5) . .
O12 C42 C39 118.5(5) . .
O11 C42 C39 120.9(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 . .
C1 N1 C19 118.0(5) . 2
C1 N1 C8 118.3(4) . 1_554
C19 N1 C8 119.5(4) 2 1_554
C29 N2 C36 121.5(4) 2_546 1_455
C29 N2 C22 119.9(4) 2_546 .
C36 N2 C22 118.5(4) 1_455 .
C43 N3 C44 107.8(10) . .
C43 N3 H3A 110.1 . .
C44 N3 H3A 110.1 . .
C43 N3 H3B 110.1 . .
C44 N3 H3B 110.1 . .
H3A N3 H3B 108.5 . .
C7 O1 Cd1 140.6(3) . .
C7 O2 Cd2 116.1(4) . .
C14 O3 Cd3 84.5(5) . .
C14 O4 Cd3 96.8(5) . .
C15 O5 Cd3 89.2(4) . .
C15 O6 Cd3 92.6(4) . .
C28 O7 Cd1 124.0(3) . .
C28 O8 Cd2 108.1(3) . .
C28 O8 Cd3 135.5(3) . .
Cd2 O8 Cd3 102.35(14) . .
C35 O9 Cd1 126.0(4) . .
C35 O10 Cd2 109.8(3) . .
C42 O11 Cd3 128.7(4) . .
C42 O11 Cd2 86.2(3) . .
Cd3 O11 Cd2 94.40(13) . .
C42 O12 Cd2 101.4(3) . .
Cd3 O13 H13A 109.7 . .
Cd3 O13 H13B 111.4 . .
H13A O13 H13B 107.7 . .
C45 O14 H14 109.5 . .
O14 C45 H45A 109.5 . .
O14 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O14 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.197(4) 3_566
Cd1 O1 2.197(4) .
Cd1 O7 2.270(3) 3_566
Cd1 O7 2.270(3) .
Cd1 O9 2.283(3) .
Cd1 O9 2.283(3) 3_566
Cd2 O10 2.171(4) .
Cd2 O8 2.233(4) .
Cd2 O2 2.237(4) .
Cd2 O12 2.276(4) .
Cd2 O11 2.588(4) .
Cd3 O13 2.255(5) .
Cd3 O4 2.278(5) .
Cd3 O11 2.310(4) .
Cd3 O6 2.351(4) .
Cd3 O8 2.384(3) .
Cd3 O5 2.421(4) .
Cd3 O3 2.567(6) .
Cd3 C14 2.741(7) .
C1 C6 1.348(8) .
C1 C2 1.390(7) .
C1 N1 1.421(7) .
C2 C3 1.393(8) .
C2 H2 0.9300 .
C3 C4 1.339(8) .
C3 H3 0.9300 .
C4 C5 1.393(7) .
C4 C7 1.494(7) .
C5 C6 1.368(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.234(6) .
C7 O1 1.282(7) .
C8 C13 1.373(8) .
C8 C9 1.384(9) .
C8 N1 1.441(7) 1_556
C9 C10 1.353(9) .
C9 H9 0.9300 .
C10 C11 1.388(9) .
C10 H10 0.9300 .
C11 C12 1.334(9) .
C11 C14 1.508(9) .
C12 C13 1.389(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.235(9) .
C14 O4 1.277(10) .
C15 O5 1.247(8) .
C15 O6 1.242(7) .
C15 C16 1.511(8) .
C16 C17 1.377(8) .
C16 C21 1.398(8) .
C17 C18 1.374(7) .
C17 H17 0.9300 .
C18 C19 1.368(7) .
C18 H18 0.9300 .
C19 C20 1.372(8) .
C19 N1 1.430(7) 2_545
C20 C21 1.337(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.362(7) .
C22 C23 1.375(8) .
C22 N2 1.445(7) .
C23 C24 1.378(8) .
C23 H23 0.9300 .
C24 C25 1.383(7) .
C24 H24 0.9300 .
C25 C26 1.371(7) .
C25 C28 1.477(7) .
C26 C27 1.368(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O7 1.221(6) .
C28 O8 1.282(6) .
C29 N2 1.396(7) 2_556
C29 C30 1.403(7) .
C29 C34 1.414(8) .
C30 C31 1.381(7) .
C30 H30 0.9300 .
C31 C32 1.357(8) .
C31 H31 0.9300 .
C32 C33 1.373(8) .
C32 C35 1.505(7) .
C33 C34 1.363(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O9 1.224(7) .
C35 O10 1.286(7) .
C36 C41 1.360(8) .
C36 C37 1.397(7) .
C36 N2 1.401(6) 1_655
C37 C38 1.399(7) .
C37 H37 0.9300 .
C38 C39 1.361(8) .
C38 H38 0.9300 .
C39 C40 1.385(8) .
C39 C42 1.485(7) .
C40 C41 1.378(8) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O12 1.233(7) .
C42 O11 1.237(6) .
C43 N3 1.292(15) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N3 1.663(13) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
N1 C19 1.430(7) 2
N1 C8 1.441(7) 1_554
N2 C29 1.396(7) 2_546
N2 C36 1.401(6) 1_455
N3 H3A 0.9000 .
N3 H3B 0.9000 .
O13 H13A 0.8500 .
O13 H13B 0.8500 .
O14 C45 1.425(9) .
O14 H14 0.8200 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
