#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214166.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_7214166
loop_
_publ_author_name
'Liu, Fuling'
'Zhang, Liangliang'
'Wang, Rongming'
'Sun, Jie'
'Yang, Jie'
'Chen, Zhen'
'Wang, Xingpo'
'Sun, Daofeng'
_publ_section_title
;
 Five MOFs with different topologies based on anthracene functionalized
 tetracarboxylic acid: syntheses, structures, and properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2917
_journal_paper_doi               10.1039/c3ce42152j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H66 Cd2 N4 O19'
_chemical_formula_weight         1251.87
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.729(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4676(17)
_cell_length_b                   13.1962(15)
_cell_length_c                   26.497(3)
_cell_measurement_temperature    298(2)
_cell_volume                     5345.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.853
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                6846
_reflns_number_total             9382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42152j.txt
_cod_data_source_block           p3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214166
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 0.254073(17) 0.81505(2) 0.239368(10) 0.02781(10) Uani 1 1 d .
Cd2 Cd 0.21126(2) 0.67755(2) 0.345514(11) 0.03666(11) Uani 1 1 d .
C33 C 0.6089(3) 1.1902(3) 0.21695(15) 0.0319(9) Uani 1 1 d .
O8 O 0.35152(18) 0.9614(2) 0.25114(10) 0.0429(7) Uani 1 1 d .
O7 O 0.29562(18) 0.9035(2) 0.17431(10) 0.0417(7) Uani 1 1 d .
C34 C 0.3484(3) 0.9583(3) 0.20325(16) 0.0341(9) Uani 1 1 d .
C5 C 0.0039(3) 0.4993(3) 0.10985(14) 0.0341(9) Uani 1 1 d .
O4 O -0.1811(2) 0.3430(2) 0.17884(13) 0.0524(8) Uani 1 1 d .
C23 C 0.4192(2) 1.0038(3) 0.12805(14) 0.0306(9) Uani 1 1 d .
H23 H 0.3776 0.9633 0.1086 0.037 Uiso 1 1 calc R
C4 C 0.0646(3) 0.5592(3) 0.14011(15) 0.0360(10) Uani 1 1 d .
H4 H 0.1051 0.5965 0.1252 0.043 Uiso 1 1 calc R
O9 O 0.6013(2) 1.2140(2) 0.26130(11) 0.0462(8) Uani 1 1 d .
C20 C 0.5409(2) 1.1260(3) 0.18551(13) 0.0269(8) Uani 1 1 d .
O10 O 0.67404(17) 1.2187(2) 0.19645(11) 0.0375(7) Uani 1 1 d .
C17 C -0.1253(3) 0.3927(3) 0.20768(17) 0.0388(10) Uani 1 1 d .
C22 C 0.4139(2) 1.0192(3) 0.17911(14) 0.0290(9) Uani 1 1 d .
O11 O 0.5330(3) 0.6615(2) 0.09116(12) 0.0599(10) Uani 1 1 d .
C19 C 0.5455(2) 1.1083(3) 0.13467(14) 0.0286(9) Uani 1 1 d .
H19 H 0.5900 1.1379 0.1198 0.034 Uiso 1 1 calc R
C18 C 0.4846(2) 1.0471(3) 0.10536(13) 0.0278(8) Uani 1 1 d .
C1 C -0.0570(2) 0.4498(3) 0.18500(15) 0.0324(9) Uani 1 1 d .
C21 C 0.4740(2) 1.0815(3) 0.20775(14) 0.0300(9) Uani 1 1 d .
H21 H 0.4700 1.0938 0.2419 0.036 Uiso 1 1 calc R
C7 C 0.0025(3) 0.4978(3) 0.05298(15) 0.0376(10) Uani 1 1 d .
C24 C 0.4929(2) 1.0230(3) 0.05123(14) 0.0295(9) Uani 1 1 d .
O12 O 0.5344(3) 0.6200(2) -0.00319(12) 0.0627(10) Uani 1 1 d .
C10 C 0.0640(3) 0.4426(3) 0.03140(14) 0.0357(10) Uani 1 1 d .
C2 C 0.0041(3) 0.5099(3) 0.21510(15) 0.0337(9) Uani 1 1 d .
H2 H 0.0038 0.5136 0.2501 0.040 Uiso 1 1 calc R
C8 C -0.0622(3) 0.5544(3) 0.02240(15) 0.0382(10) Uani 1 1 d .
C11 C 0.1280(3) 0.3815(4) 0.06146(16) 0.0453(11) Uani 1 1 d .
H11 H 0.1294 0.3792 0.0967 0.054 Uiso 1 1 calc R
O3 O -0.1270(2) 0.4012(3) 0.25430(12) 0.0519(8) Uani 1 1 d .
C6 C -0.0562(3) 0.4438(3) 0.13252(15) 0.0371(10) Uani 1 1 d .
H6 H -0.0963 0.4023 0.1125 0.045 Uiso 1 1 calc R
C28 C 0.5243(3) 0.7444(3) 0.05914(16) 0.0437(11) Uani 1 1 d .
C29 C 0.5270(3) 0.7195(3) 0.00714(17) 0.0423(11) Uani 1 1 d .
C3 C 0.0653(2) 0.5641(3) 0.19337(14) 0.0322(9) Uani 1 1 d .
C12 C 0.1868(3) 0.3268(4) 0.03995(19) 0.0500(12) Uani 1 1 d .
C26 C 0.5064(3) 0.9225(3) 0.03724(14) 0.0305(9) Uani 1 1 d .
C9 C -0.1266(3) 0.6129(4) 0.04367(17) 0.0462(11) Uani 1 1 d .
H9 H -0.1270 0.6115 0.0787 0.055 Uiso 1 1 calc R
C30 C 0.5242(3) 0.7959(3) -0.02799(16) 0.0382(10) Uani 1 1 d .
H30 H 0.5303 0.7800 -0.0615 0.046 Uiso 1 1 calc R
C27 C 0.5148(3) 0.8419(3) 0.07378(15) 0.0372(10) Uani 1 1 d .
H27 H 0.5138 0.8564 0.1080 0.045 Uiso 1 1 calc R
C25 C 0.4878(2) 1.1012(3) 0.01479(14) 0.0310(9) Uani 1 1 d .
C32 C 0.5383(5) 0.6828(4) 0.14501(19) 0.082(2) Uani 1 1 d .
H32A H 0.4857 0.7160 0.1512 0.123 Uiso 1 1 calc R
H32B H 0.5876 0.7259 0.1558 0.123 Uiso 1 1 calc R
H32C H 0.5452 0.6204 0.1639 0.123 Uiso 1 1 calc R
O6 O 0.2496(2) 0.2641(3) 0.06512(14) 0.0741(11) Uani 1 1 d .
C13 C 0.1860(3) 0.3307(4) -0.01388(19) 0.0528(13) Uani 1 1 d .
O5 O 0.2498(2) 0.2725(3) -0.03068(15) 0.0724(11) Uani 1 1 d .
O1 O 0.1779(2) 0.6855(2) 0.20243(11) 0.0449(8) Uani 1 1 d .
O2 O 0.1299(2) 0.6292(3) 0.27264(11) 0.0596(10) Uani 1 1 d .
O2W O 0.0955(2) 0.6682(3) 0.38840(14) 0.0793(13) Uani 1 1 d .
H2WA H 0.0846 0.6133 0.4030 0.095 Uiso 1 1 d R
H2WB H 0.0630 0.7197 0.3899 0.095 Uiso 1 1 d R
C16 C 0.1293(3) 0.6313(3) 0.22548(16) 0.0377(10) Uani 1 1 d .
O13 O 0.2901(2) 0.7301(3) 0.41889(13) 0.0759(12) Uani 1 1 d .
O1W O 0.2492(3) 0.5158(3) 0.36339(14) 0.0758(11) Uani 1 1 d .
H1WA H 0.2194 0.4798 0.3810 0.091 Uiso 1 1 d R
H1WB H 0.2936 0.4906 0.3526 0.091 Uiso 1 1 d R
C31 C 0.5382(5) 0.5929(4) -0.0547(2) 0.091(2) Uani 1 1 d .
H31A H 0.4868 0.6173 -0.0762 0.136 Uiso 1 1 calc R
H31B H 0.5411 0.5205 -0.0575 0.136 Uiso 1 1 calc R
H31C H 0.5892 0.6226 -0.0653 0.136 Uiso 1 1 calc R
C14 C 0.2523(4) 0.2756(6) -0.0849(2) 0.095(2) Uani 1 1 d .
H14A H 0.1942 0.2673 -0.1031 0.142 Uiso 1 1 calc R
H14B H 0.2889 0.2219 -0.0939 0.142 Uiso 1 1 calc R
H14C H 0.2755 0.3396 -0.0937 0.142 Uiso 1 1 calc R
C15 C 0.2508(4) 0.2475(5) 0.1174(2) 0.0832(19) Uani 1 1 d .
H15A H 0.1949 0.2224 0.1231 0.125 Uiso 1 1 calc R
H15B H 0.2632 0.3100 0.1355 0.125 Uiso 1 1 calc R
H15C H 0.2953 0.1986 0.1293 0.125 Uiso 1 1 calc R
C38 C 0.2834(7) 0.8691(7) 0.5282(3) 0.235(6) Uiso 1 1 d G
H38A H 0.3343 0.9027 0.5467 0.282 Uiso 1 1 calc R
H38B H 0.2319 0.9081 0.5326 0.282 Uiso 1 1 calc R
N1 N 0.2909(5) 0.8622(5) 0.4755(3) 0.178(3) Uiso 1 1 d G
C35 C 0.2887(4) 0.7580(5) 0.4620(2) 0.094(2) Uiso 1 1 d G
C36 C 0.2799(6) 0.7006(5) 0.5062(3) 0.202(5) Uiso 1 1 d G
H36A H 0.3293 0.6550 0.5144 0.242 Uiso 1 1 calc R
H36B H 0.2268 0.6604 0.5003 0.242 Uiso 1 1 calc R
C37 C 0.2766(7) 0.7693(9) 0.5471(2) 0.222(6) Uiso 1 1 d G
H37A H 0.2219 0.7614 0.5605 0.266 Uiso 1 1 calc R
H37B H 0.3244 0.7559 0.5745 0.266 Uiso 1 1 calc R
C39 C 0.3118(12) 0.9369(15) 0.4372(7) 0.298(9) Uiso 1 1 d .
H39A H 0.3046 0.9057 0.4041 0.447 Uiso 1 1 calc R
H39B H 0.3711 0.9593 0.4462 0.447 Uiso 1 1 calc R
H39C H 0.2731 0.9939 0.4365 0.447 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 O7 104.82(11) . .
O1 Cd1 O10 93.78(11) . 2_645
O7 Cd1 O10 134.23(10) . 2_645
O1 Cd1 O3 90.60(12) . 2
O7 Cd1 O3 98.37(11) . 2
O10 Cd1 O3 123.26(10) 2_645 2
O1 Cd1 O8 160.53(10) . .
O7 Cd1 O8 56.35(10) . .
O10 Cd1 O8 97.14(10) 2_645 .
O3 Cd1 O8 96.75(11) 2 .
O1 Cd1 O9 90.13(11) . 2_645
O7 Cd1 O9 85.13(10) . 2_645
O10 Cd1 O9 52.87(9) 2_645 2_645
O3 Cd1 O9 176.11(10) 2 2_645
O8 Cd1 O9 83.76(10) . 2_645
O1 Cd1 O4 101.95(11) . 2
O7 Cd1 O4 140.25(10) . 2
O10 Cd1 O4 71.51(10) 2_645 2
O3 Cd1 O4 52.33(10) 2 2
O8 Cd1 O4 96.78(10) . 2
O9 Cd1 O4 123.79(9) 2_645 2
O1 Cd1 C34 132.40(12) . .
O7 Cd1 C34 28.27(11) . .
O10 Cd1 C34 115.77(11) 2_645 .
O3 Cd1 C34 101.36(12) 2 .
O8 Cd1 C34 28.32(11) . .
O9 Cd1 C34 80.92(11) 2_645 .
O4 Cd1 C34 121.87(12) 2 .
O2 Cd2 O13 178.20(14) . .
O2 Cd2 O1W 90.35(15) . .
O13 Cd2 O1W 91.18(15) . .
O2 Cd2 O2W 91.92(13) . .
O13 Cd2 O2W 87.08(14) . .
O1W Cd2 O2W 92.49(14) . .
O2 Cd2 O10 91.40(11) . 2_645
O13 Cd2 O10 89.33(12) . 2_645
O1W Cd2 O10 97.49(12) . 2_645
O2W Cd2 O10 169.46(13) . 2_645
O2 Cd2 O4 87.98(13) . 2
O13 Cd2 O4 90.58(15) . 2
O1W Cd2 O4 174.40(12) . 2
O2W Cd2 O4 92.91(13) . 2
O10 Cd2 O4 77.22(11) 2_645 2
O9 C33 O10 121.7(4) . .
O9 C33 C20 120.6(3) . .
O10 C33 C20 117.6(3) . .
C34 O8 Cd1 85.3(2) . .
C34 O7 Cd1 93.7(2) . .
O8 C34 O7 123.5(4) . .
O8 C34 C22 118.9(4) . .
O7 C34 C22 117.5(3) . .
O8 C34 Cd1 66.4(2) . .
O7 C34 Cd1 57.98(19) . .
C22 C34 Cd1 166.7(3) . .
C4 C5 C6 119.3(3) . .
C4 C5 C7 119.5(3) . .
C6 C5 C7 121.1(4) . .
C17 O4 Cd2 139.6(3) . 2_545
C17 O4 Cd1 85.0(3) . 2_545
Cd2 O4 Cd1 90.23(10) 2_545 2_545
C18 C23 C22 121.5(4) . .
C18 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C5 C4 C3 120.4(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C33 O9 Cd1 85.3(2) . 2_655
C19 C20 C21 119.5(3) . .
C19 C20 C33 120.2(3) . .
C21 C20 C33 120.4(3) . .
C33 O10 Cd1 100.1(2) . 2_655
C33 O10 Cd2 149.0(3) . 2_655
Cd1 O10 Cd2 99.69(10) 2_655 2_655
O3 C17 O4 122.6(4) . .
O3 C17 C1 118.4(4) . .
O4 C17 C1 118.9(4) . .
C21 C22 C23 119.4(3) . .
C21 C22 C34 121.6(3) . .
C23 C22 C34 118.7(3) . .
C28 O11 C32 116.1(4) . .
C20 C19 C18 121.0(3) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C23 C18 C19 118.6(3) . .
C23 C18 C24 120.5(3) . .
C19 C18 C24 120.8(3) . .
C6 C1 C2 119.8(3) . .
C6 C1 C17 119.0(4) . .
C2 C1 C17 121.2(4) . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C10 C7 C8 121.0(4) . .
C10 C7 C5 120.8(4) . .
C8 C7 C5 118.2(4) . .
C26 C24 C25 120.5(3) . .
C26 C24 C18 119.6(3) . .
C25 C24 C18 119.9(3) . .
C29 O12 C31 117.2(4) . .
C7 C10 C11 121.9(4) . .
C7 C10 C8 119.2(4) . 3_565
C11 C10 C8 118.9(4) . 3_565
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C7 C8 C10 119.8(4) . 3_565
C7 C8 C9 122.2(4) . .
C10 C8 C9 117.9(4) 3_565 .
C12 C11 C10 121.4(4) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C17 O3 Cd1 100.1(3) . 2_545
C5 C6 C1 120.6(4) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C27 C28 O11 125.5(4) . .
C27 C28 C29 121.0(4) . .
O11 C28 C29 113.5(4) . .
O12 C29 C30 125.0(4) . .
O12 C29 C28 115.9(4) . .
C30 C29 C28 119.1(4) . .
C2 C3 C4 119.5(4) . .
C2 C3 C16 120.4(3) . .
C4 C3 C16 120.0(4) . .
C11 C12 O6 126.1(4) . .
C11 C12 C13 119.8(4) . .
O6 C12 C13 114.0(4) . .
C24 C26 C27 121.8(3) . .
C24 C26 C25 119.7(3) . 3_675
C27 C26 C25 118.6(4) . 3_675
C13 C9 C8 121.3(4) 3_565 .
C13 C9 H9 119.4 3_565 .
C8 C9 H9 119.4 . .
C29 C30 C25 121.9(4) . 3_675
C29 C30 H30 119.1 . .
C25 C30 H30 119.1 3_675 .
C28 C27 C26 120.9(4) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C24 C25 C30 121.8(3) . 3_675
C24 C25 C26 119.8(4) . 3_675
C30 C25 C26 118.4(3) 3_675 3_675
O11 C32 H32A 109.5 . .
O11 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O11 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C12 O6 C15 118.6(4) . .
C9 C13 O5 125.4(5) 3_565 .
C9 C13 C12 120.6(4) 3_565 .
O5 C13 C12 113.9(4) . .
C13 O5 C14 115.8(4) . .
C16 O1 Cd1 122.7(3) . .
C16 O2 Cd2 141.0(3) . .
Cd2 O2W H2WA 120.1 . .
Cd2 O2W H2WB 119.9 . .
H2WA O2W H2WB 120.0 . .
O2 C16 O1 125.6(4) . .
O2 C16 C3 117.4(4) . .
O1 C16 C3 116.9(4) . .
C35 O13 Cd2 146.3(4) . .
Cd2 O1W H1WA 120.0 . .
Cd2 O1W H1WB 120.0 . .
H1WA O1W H1WB 120.0 . .
O12 C31 H31A 109.5 . .
O12 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O12 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O5 C14 H14A 109.5 . .
O5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O6 C15 H15A 109.5 . .
O6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C37 C38 N1 108.0 . .
C37 C38 H38A 110.1 . .
N1 C38 H38A 110.1 . .
C37 C38 H38B 110.1 . .
N1 C38 H38B 110.1 . .
H38A C38 H38B 108.4 . .
C35 N1 C38 108.0 . .
C35 N1 C39 117.9(10) . .
C38 N1 C39 133.4(10) . .
O13 C35 C36 129.6(7) . .
O13 C35 N1 122.3(7) . .
C36 C35 N1 108.0 . .
C35 C36 C37 108.0 . .
C35 C36 H36A 110.1 . .
C37 C36 H36A 110.1 . .
C35 C36 H36B 110.1 . .
C37 C36 H36B 110.1 . .
H36A C36 H36B 108.4 . .
C38 C37 C36 108.0 . .
C38 C37 H37A 110.1 . .
C36 C37 H37A 110.1 . .
C38 C37 H37B 110.1 . .
C36 C37 H37B 110.1 . .
H37A C37 H37B 108.4 . .
N1 C39 H39A 109.5 . .
N1 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 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 2.218(3) .
Cd1 O7 2.255(3) .
Cd1 O10 2.274(3) 2_645
Cd1 O3 2.299(3) 2
Cd1 O8 2.440(3) .
Cd1 O9 2.607(3) 2_645
Cd1 O4 2.617(3) 2
Cd1 C34 2.654(4) .
Cd2 O2 2.232(3) .
Cd2 O13 2.242(3) .
Cd2 O1W 2.245(3) .
Cd2 O2W 2.265(3) .
Cd2 O10 2.297(3) 2_645
Cd2 O4 2.304(3) 2
C33 O9 1.239(5) .
C33 O10 1.272(4) .
C33 C20 1.501(5) .
O8 C34 1.263(5) .
O7 C34 1.260(5) .
C34 C22 1.509(5) .
C5 C4 1.386(5) .
C5 C6 1.390(5) .
C5 C7 1.504(5) .
O4 C17 1.249(5) .
O4 Cd2 2.304(3) 2_545
O4 Cd1 2.617(3) 2_545
C23 C18 1.377(5) .
C23 C22 1.383(5) .
C23 H23 0.9300 .
C4 C3 1.411(5) .
C4 H4 0.9300 .
O9 Cd1 2.607(3) 2_655
C20 C19 1.379(5) .
C20 C21 1.396(5) .
O10 Cd1 2.274(3) 2_655
O10 Cd2 2.297(3) 2_655
C17 O3 1.245(5) .
C17 C1 1.496(5) .
C22 C21 1.380(5) .
O11 C28 1.378(5) .
O11 C32 1.444(6) .
C19 C18 1.386(5) .
C19 H19 0.9300 .
C18 C24 1.493(5) .
C1 C6 1.395(5) .
C1 C2 1.390(5) .
C21 H21 0.9300 .
C7 C10 1.390(6) .
C7 C8 1.403(6) .
C24 C26 1.401(5) .
C24 C25 1.407(5) .
O12 C29 1.350(5) .
O12 C31 1.421(6) .
C10 C11 1.422(6) .
C10 C8 1.422(5) 3_565
C2 C3 1.380(5) .
C2 H2 0.9300 .
C8 C10 1.422(5) 3_565
C8 C9 1.441(6) .
C11 C12 1.354(6) .
C11 H11 0.9300 .
O3 Cd1 2.299(3) 2_545
C6 H6 0.9300 .
C28 C27 1.358(6) .
C28 C29 1.423(6) .
C29 C30 1.368(6) .
C3 C16 1.494(6) .
C12 O6 1.369(6) .
C12 C13 1.425(7) .
C26 C27 1.431(5) .
C26 C25 1.429(5) 3_675
C9 C13 1.342(6) 3_565
C9 H9 0.9300 .
C30 C25 1.422(6) 3_675
C30 H30 0.9300 .
C27 H27 0.9300 .
C25 C30 1.422(6) 3_675
C25 C26 1.429(5) 3_675
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O6 C15 1.399(6) .
C13 C9 1.342(6) 3_565
C13 O5 1.377(6) .
O5 C14 1.442(6) .
O1 C16 1.261(5) .
O2 C16 1.249(5) .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O13 C35 1.203(6) .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C38 C37 1.4200 .
C38 N1 1.4200 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
N1 C35 1.4200 .
N1 C39 1.486(18) .
C35 C36 1.4200 .
C36 C37 1.4200 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.007 0.002 1846 565 ' '
