#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/72/4107228.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_4107228
loop_
_publ_author_name
'Natalia B. Shustova'
'Brian D. McCarthy'
'Mircea Dincă'
_publ_section_title
;
 Turn-On Fluorescence in Tetraphenylethylene-Based Metal-Organic
 Frameworks: An Alternative to Aggregation-Induced Emission
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20126
_journal_page_last               20129
_journal_paper_doi               10.1021/ja209327q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C36 H33.2 N0.8 O11, C5 H11 N O, C5 H11 N O'
_chemical_formula_sum            'C46 H55.2 Cd2 N2.8 O13'
_chemical_formula_weight         1080.16
_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                 96.280(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4917(18)
_cell_length_b                   18.524(3)
_cell_length_c                   25.727(4)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.99
_cell_volume                     5443.7(15)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_data_collection       'APEX2 v2010.7.0 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Icoatech ImuS multilayer optics'
_diffrn_radiation_source         'ImuS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            90829
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             2090
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+19.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                8838
_reflns_number_total             9963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209327q_si_004.cif
_cod_data_source_block           c
_cod_original_formula_sum        'C46 H55.2 Cd2 N2.80 O13'
_cod_database_code               4107228
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4634(4) 0.7113(2) 0.19187(16) 0.0243(9) Uani 1 1 d U . .
C2 C 0.5755(4) 0.7313(3) 0.18992(16) 0.0248(9) Uani 1 1 d U . .
C3 C 0.6468(4) 0.7668(3) 0.23472(16) 0.0247(9) Uani 1 1 d U . .
C4 C 0.6110(5) 0.8307(3) 0.2550(3) 0.0579(19) Uani 1 1 d U . .
H4 H 0.5396 0.8522 0.2405 0.069 Uiso 1 1 calc R . .
C5 C 0.6773(6) 0.8639(3) 0.2959(3) 0.066(2) Uani 1 1 d U . .
H5 H 0.6512 0.9082 0.3092 0.079 Uiso 1 1 calc R . .
C6 C 0.7808(4) 0.8339(2) 0.31772(16) 0.0254(9) Uani 1 1 d U . .
C7 C 0.8182(4) 0.7707(3) 0.29734(19) 0.0343(11) Uani 1 1 d U . .
H7 H 0.8893 0.7491 0.3121 0.041 Uiso 1 1 calc R . .
C8 C 0.7530(4) 0.7382(3) 0.2556(2) 0.0360(11) Uani 1 1 d U . .
H8 H 0.7815 0.6955 0.2409 0.043 Uiso 1 1 calc R . .
C9 C 0.4051(4) 0.7132(3) 0.24092(16) 0.0250(9) Uani 1 1 d U . .
C10 C 0.4541(4) 0.6778(3) 0.28546(19) 0.0407(12) Uani 1 1 d U . .
H10 H 0.5274 0.6541 0.2856 0.049 Uiso 1 1 calc R . .
C11 C 0.3954(4) 0.6769(4) 0.3301(2) 0.0489(15) Uani 1 1 d U . .
H11 H 0.4298 0.6525 0.3605 0.059 Uiso 1 1 calc R . .
C12 C 0.2886(4) 0.7105(3) 0.33126(18) 0.0342(11) Uani 1 1 d U . .
C13 C 0.2409(4) 0.7465(3) 0.28698(19) 0.0327(10) Uani 1 1 d U . .
H13 H 0.1684 0.7710 0.2872 0.039 Uiso 1 1 calc R . .
C14 C 0.2981(4) 0.7471(3) 0.24227(19) 0.0331(11) Uani 1 1 d U . .
H14 H 0.2631 0.7712 0.2119 0.040 Uiso 1 1 calc R . .
C15 C 0.3870(3) 0.6845(2) 0.14526(16) 0.0231(8) Uani 1 1 d U . .
C16 C 0.3282(4) 0.6197(3) 0.14800(16) 0.0262(9) Uani 1 1 d U . .
H16 H 0.3388 0.5922 0.1794 0.031 Uiso 1 1 calc R . .
C17 C 0.2541(4) 0.5939(3) 0.10597(16) 0.0252(9) Uani 1 1 d U . .
H17 H 0.2159 0.5488 0.1085 0.030 Uiso 1 1 calc R . .
C18 C 0.2358(3) 0.6340(2) 0.06020(16) 0.0220(8) Uani 1 1 d U . .
C19 C 0.2941(4) 0.6995(3) 0.05682(18) 0.0316(10) Uani 1 1 d U . .
H19 H 0.2818 0.7274 0.0257 0.038 Uiso 1 1 calc R . .
C20 C 0.3704(4) 0.7242(3) 0.09886(18) 0.0319(10) Uani 1 1 d U . .
H20 H 0.4114 0.7683 0.0960 0.038 Uiso 1 1 calc R . .
C21 C 0.6396(3) 0.7187(3) 0.14348(16) 0.0238(9) Uani 1 1 d U . .
C22 C 0.7027(4) 0.7740(3) 0.12308(19) 0.0330(10) Uani 1 1 d U . .
H22 H 0.7017 0.8210 0.1379 0.040 Uiso 1 1 calc R . .
C23 C 0.7671(4) 0.7614(3) 0.08141(19) 0.0327(10) Uani 1 1 d U . .
H23 H 0.8083 0.8000 0.0674 0.039 Uiso 1 1 calc R . .
C24 C 0.2285(4) 0.3065(2) -0.06026(16) 0.0245(9) Uani 1 1 d U . .
C25 C 0.7079(4) 0.6375(2) 0.08016(16) 0.0244(9) Uani 1 1 d U . .
H25 H 0.7094 0.5905 0.0654 0.029 Uiso 1 1 calc R . .
C26 C 0.6427(4) 0.6505(2) 0.12125(16) 0.0245(9) Uani 1 1 d U . .
H26 H 0.5993 0.6123 0.1345 0.029 Uiso 1 1 calc R . .
C27 C 0.1507(3) 0.6078(2) 0.01634(15) 0.0216(8) Uani 1 1 d U . .
C28 C 0.2253(5) 0.7087(4) 0.3796(2) 0.0431(13) Uani 1 1 d U . .
C29 C 0.8483(4) 0.8697(2) 0.36323(16) 0.0237(9) Uani 1 1 d U . .
C30 C 0.1527(4) 0.3216(3) -0.01758(16) 0.0256(9) Uani 1 1 d U . .
C31 C -0.080(4) 0.1268(13) -0.0244(11) 0.314(18) Uani 0.80 1 d PU . .
C32 C -0.083(3) 0.1293(14) -0.1197(9) 0.238(10) Uani 0.80 1 d PDU . .
C33 C -0.221(3) 0.106(3) -0.1306(19) 0.39(2) Uani 0.80 1 d PDU . .
C34 C 0.073(3) 0.0151(17) -0.0726(14) 0.272(13) Uani 0.80 1 d PDU . .
C35 C 0.177(3) 0.026(2) -0.1004(17) 0.312(16) Uani 0.80 1 d PDU . .
C36 C 0.2014(11) 0.1340(8) 0.0743(6) 0.154(6) Uani 1 1 d U . .
C37 C 0.3006(14) 0.137(2) 0.1108(12) 0.329(18) Uani 1 1 d U . .
C38 C 0.0139(5) 0.1008(3) 0.2088(2) 0.0469(13) Uani 1 1 d U . .
H38 H -0.0493 0.1323 0.1976 0.056 Uiso 1 1 calc R . .
C39 C -0.0551(5) 0.1048(4) 0.2948(2) 0.0494(14) Uani 1 1 d U . .
H39A H -0.0702 0.0651 0.3190 0.059 Uiso 1 1 calc R . .
H39B H -0.1305 0.1181 0.2748 0.059 Uiso 1 1 calc R . .
C40 C -0.0079(6) 0.1685(4) 0.3259(3) 0.0575(16) Uani 1 1 d U . .
H40A H 0.0677 0.1559 0.3452 0.086 Uiso 1 1 calc R . .
H40B H -0.0629 0.1823 0.3507 0.086 Uiso 1 1 calc R . .
H40C H 0.0024 0.2089 0.3023 0.086 Uiso 1 1 calc R . .
C41 C 0.1211(6) 0.0320(4) 0.2785(2) 0.0532(15) Uani 1 1 d U . .
H41A H 0.1493 0.0462 0.3148 0.064 Uiso 1 1 calc R . .
H41B H 0.1868 0.0378 0.2570 0.064 Uiso 1 1 calc R . .
C42 C 0.0841(8) -0.0470(4) 0.2778(3) 0.074(2) Uani 1 1 d U . .
H42A H 0.0149 -0.0524 0.2967 0.110 Uiso 1 1 calc R . .
H42B H 0.1482 -0.0764 0.2949 0.110 Uiso 1 1 calc R . .
H42C H 0.0654 -0.0631 0.2416 0.110 Uiso 1 1 calc R . .
C43 C 0.3299(5) 0.9053(3) 0.4050(2) 0.0464(13) Uani 1 1 d U . .
C44 C 0.4968(9) 0.9586(7) 0.3659(4) 0.047(3) Uani 0.50 1 d PDU A 1
C45 C 0.4494(10) 0.9701(7) 0.3107(4) 0.051(3) Uani 0.50 1 d PDU A 1
C46 C 0.5238(12) 0.9586(8) 0.4369(6) 0.068(4) Uani 0.50 1 d PDU A -2
C47 C 0.5247(14) 0.9991(10) 0.4859(5) 0.069(4) Uani 0.50 1 d PDU A -2
C48 C 0.4941(10) 0.8285(7) 0.3994(5) 0.050(2) Uani 0.50 1 d PDU . .
C49 C 0.4844(13) 0.8262(8) 0.4564(5) 0.069(4) Uani 0.50 1 d PDU A 3
C50 C 0.5895(8) 0.8099(9) 0.4363(4) 0.142(6) Uani 1 1 d DU A .
Cd1 Cd 0.03830(2) 0.437333(16) 0.053664(10) 0.01940(10) Uani 1 1 d U . .
Cd2 Cd -0.02417(3) 0.249577(17) 0.058283(12) 0.02545(11) Uani 1 1 d U . .
N1 N 0.0259(4) 0.0795(3) 0.25857(18) 0.0454(11) Uani 1 1 d U . .
N2 N 0.4348(8) 0.8980(5) 0.3899(4) 0.0393(17) Uani 0.50 1 d PU A .
N3 N -0.025(2) 0.0828(11) -0.0654(9) 0.255(9) Uani 0.80 1 d PDU . .
N2A N 0.4463(9) 0.8939(5) 0.4317(4) 0.0452(19) Uani 0.50 1 d PU A 3
O1 O 0.1047(3) 0.54629(17) 0.01959(11) 0.0245(6) Uani 1 1 d U . .
O2 O 0.1238(2) 0.64754(17) -0.02319(11) 0.0248(6) Uani 1 1 d U . .
O3 O 0.1334(3) 0.38772(18) -0.00880(12) 0.0297(7) Uani 1 1 d U . .
O4 O 0.1140(3) 0.2695(2) 0.00529(14) 0.0392(8) Uani 1 1 d U . .
O5 O 0.2758(5) 0.6869(7) 0.4205(2) 0.163(5) Uani 1 1 d U . .
O6 O -0.1265(4) 0.2327(2) 0.12418(16) 0.0514(10) Uani 1 1 d U . .
O7 O 0.9389(3) 0.83982(17) 0.38560(11) 0.0279(7) Uani 1 1 d U . .
O8 O 0.1859(3) 0.42922(19) 0.12143(15) 0.0429(9) Uani 1 1 d U . .
O9 O -0.0767(3) 0.51500(18) 0.09225(12) 0.0312(7) Uani 1 1 d U . .
O10 O 0.0982(4) 0.1580(2) 0.09024(16) 0.0543(11) Uani 1 1 d U . .
O11 O -0.1128(7) 0.1729(3) 0.0001(3) 0.127(3) Uani 1 1 d U . .
O12 O 0.0788(4) 0.0825(2) 0.17644(17) 0.0593(12) Uani 1 1 d U . .
O13 O 0.2844(4) 0.9633(2) 0.39244(17) 0.0501(10) Uani 1 1 d U A .
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'
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'
N N 0.0061 0.0033 '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
C2 C1 C15 122.9(4) . .
C2 C1 C9 123.0(4) . .
C15 C1 C9 114.1(3) . .
C1 C2 C21 123.1(4) . .
C1 C2 C3 122.7(4) . .
C21 C2 C3 114.3(4) . .
C4 C3 C8 118.1(4) . .
C4 C3 C2 120.7(4) . .
C8 C3 C2 121.1(4) . .
C3 C4 C5 120.8(5) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 120.9(5) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 118.8(4) . .
C7 C6 C29 121.6(4) . .
C5 C6 C29 119.6(4) . .
C6 C7 C8 120.3(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 121.0(4) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
C14 C9 C10 118.4(4) . .
C14 C9 C1 120.9(4) . .
C10 C9 C1 120.6(4) . .
C9 C10 C11 119.9(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 121.6(5) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 118.3(4) . .
C11 C12 C28 121.2(5) . .
C13 C12 C28 120.5(5) . .
C12 C13 C14 120.5(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 121.4(4) . .
C9 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 C20 118.6(4) . .
C16 C15 C1 119.7(4) . .
C20 C15 C1 121.6(4) . .
C15 C16 C17 121.4(4) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 C18 120.0(4) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 119.3(4) . .
C17 C18 C27 119.6(4) . .
C19 C18 C27 121.1(4) . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C15 120.4(4) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
C26 C21 C22 118.5(4) . .
C26 C21 C2 120.7(4) . .
C22 C21 C2 120.7(4) . .
C23 C22 C21 120.8(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 120.4(4) 3_665 .
C24 C23 H23 119.8 3_665 .
C22 C23 H23 119.8 . .
C23 C24 C25 119.4(4) 3_665 3_665
C23 C24 C30 120.6(4) 3_665 .
C25 C24 C30 119.9(4) 3_665 .
C26 C25 C24 120.0(4) . 3_665
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 3_665 .
C25 C26 C21 120.9(4) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
O1 C27 O2 120.7(4) . .
O1 C27 C18 119.2(4) . .
O2 C27 C18 120.1(4) . .
O5 C28 O6 123.1(5) . 2
O5 C28 C12 119.6(5) . .
O6 C28 C12 117.2(5) 2 .
O8 C29 O7 121.1(4) 2_655 .
O8 C29 C6 119.2(4) 2_655 .
O7 C29 C6 119.7(4) . .
O8 C29 Cd1 58.6(2) 2_655 2_655
O7 C29 Cd1 62.5(2) . 2_655
C6 C29 Cd1 177.5(3) . 2_655
O4 C30 O3 126.0(4) . .
O4 C30 C24 118.1(4) . .
O3 C30 C24 115.9(4) . .
O11 C31 N3 164(3) . .
C33 C32 N3 107(2) . .
C35 C34 N3 122(3) . .
O10 C36 C37 117.0(18) . .
O12 C38 N1 124.3(6) . .
O12 C38 H38 117.8 . .
N1 C38 H38 117.8 . .
N1 C39 C40 112.1(5) . .
N1 C39 H39A 109.2 . .
C40 C39 H39A 109.2 . .
N1 C39 H39B 109.2 . .
C40 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N1 C41 C42 112.3(6) . .
N1 C41 H41A 109.1 . .
C42 C41 H41A 109.1 . .
N1 C41 H41B 109.1 . .
C42 C41 H41B 109.1 . .
H41A C41 H41B 107.9 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O13 C43 N2 113.1(7) . .
O13 C43 N2A 126.7(6) . .
N2 C43 N2A 45.3(5) . .
C45 C44 N2 111.2(10) . .
C47 C46 N2 144.5(12) . .
C50 C48 N2 129.7(12) . .
C50 C48 C49 57.7(7) . .
N2 C48 C49 96.0(10) . .
C50 C48 N2A 96.9(10) . .
N2 C48 N2A 40.6(6) . .
C49 C48 N2A 56.0(8) . .
C50 C49 N2A 104.8(11) . .
C50 C49 C48 58.6(7) . .
N2A C49 C48 66.1(8) . .
C49 C50 C48 63.8(8) . .
O3 Cd1 O9 159.03(12) . .
O3 Cd1 O8 98.06(14) . .
O9 Cd1 O8 97.30(14) . .
O3 Cd1 O1 83.19(11) . .
O9 Cd1 O1 81.20(11) . .
O8 Cd1 O1 95.50(11) . .
O3 Cd1 O1 80.37(11) . 3_565
O9 Cd1 O1 83.11(11) . 3_565
O8 Cd1 O1 175.03(11) . 3_565
O1 Cd1 O1 79.64(11) . 3_565
O3 Cd1 O7 97.60(11) . 2_645
O9 Cd1 O7 102.85(11) . 2_645
O8 Cd1 O7 55.58(11) . 2_645
O1 Cd1 O7 151.00(10) . 2_645
O1 Cd1 O7 129.21(10) 3_565 2_645
O3 Cd1 O2 85.52(11) . 3_565
O9 Cd1 O2 94.98(11) . 3_565
O8 Cd1 O2 131.26(11) . 3_565
O1 Cd1 O2 133.01(10) . 3_565
O1 Cd1 O2 53.50(10) 3_565 3_565
O7 Cd1 O2 75.72(10) 2_645 3_565
O3 Cd1 C29 98.49(12) . 2_645
O9 Cd1 C29 101.74(12) . 2_645
O8 Cd1 C29 27.60(13) . 2_645
O1 Cd1 C29 123.05(12) . 2_645
O1 Cd1 C29 157.15(12) 3_565 2_645
O7 Cd1 C29 27.98(12) 2_645 2_645
O2 Cd1 C29 103.67(11) 3_565 2_645
O6 Cd2 O11 100.7(3) . .
O6 Cd2 O4 166.97(16) . .
O11 Cd2 O4 89.9(3) . .
O6 Cd2 O10 88.68(16) . .
O11 Cd2 O10 89.2(2) . .
O4 Cd2 O10 83.82(13) . .
O6 Cd2 O7 81.31(13) . 2_645
O11 Cd2 O7 174.29(19) . 2_645
O4 Cd2 O7 88.90(12) . 2_645
O10 Cd2 O7 96.18(14) . 2_645
O6 Cd2 O2 97.64(14) . 3_565
O11 Cd2 O2 95.22(18) . 3_565
O4 Cd2 O2 88.88(12) . 3_565
O10 Cd2 O2 171.45(13) . 3_565
O7 Cd2 O2 79.18(10) 2_645 3_565
C38 N1 C41 120.8(5) . .
C38 N1 C39 120.8(5) . .
C41 N1 C39 118.4(5) . .
N2A N2 C43 74.2(8) . .
N2A N2 C48 76.5(9) . .
C43 N2 C48 117.8(9) . .
N2A N2 C44 117.1(10) . .
C43 N2 C44 122.5(8) . .
C48 N2 C44 119.6(9) . .
N2A N2 C46 52.9(8) . .
C43 N2 C46 101.7(7) . .
C48 N2 C46 102.1(8) . .
C44 N2 C46 64.2(8) . .
C31 N3 C34 143(3) . .
C31 N3 C32 98(2) . .
C34 N3 C32 119(2) . .
N2 N2A C43 60.5(7) . .
N2 N2A C49 120.0(11) . .
C43 N2A C49 123.5(10) . .
N2 N2A C48 62.9(8) . .
C43 N2A C48 102.4(7) . .
C49 N2A C48 58.0(8) . .
C27 O1 Cd1 162.0(3) . .
C27 O1 Cd1 95.2(2) . 3_565
Cd1 O1 Cd1 100.36(11) . 3_565
C27 O2 Cd2 147.7(3) . 3_565
C27 O2 Cd1 89.7(2) . 3_565
Cd2 O2 Cd1 94.29(10) 3_565 3_565
C30 O3 Cd1 129.3(3) . .
C30 O4 Cd2 137.3(3) . .
C28 O6 Cd2 124.5(4) 2_545 .
C29 O7 Cd2 149.3(3) . 2_655
C29 O7 Cd1 89.6(3) . 2_655
Cd2 O7 Cd1 97.34(11) 2_655 2_655
C29 O8 Cd1 93.8(3) 2_645 .
C36 O10 Cd2 130.4(5) . .
C31 O11 Cd2 134(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.347(6) .
C1 C15 1.492(5) .
C1 C9 1.492(6) .
C2 C21 1.490(6) .
C2 C3 1.492(6) .
C3 C4 1.374(7) .
C3 C8 1.385(7) .
C4 C5 1.375(7) .
C4 H4 0.9500 .
C5 C6 1.377(7) .
C5 H5 0.9500 .
C6 C7 1.371(7) .
C6 C29 1.488(6) .
C7 C8 1.379(7) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.384(6) .
C9 C10 1.385(7) .
C10 C11 1.394(7) .
C10 H10 0.9500 .
C11 C12 1.380(7) .
C11 H11 0.9500 .
C12 C13 1.380(7) .
C12 C28 1.509(6) .
C13 C14 1.385(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.383(6) .
C15 C20 1.397(6) .
C16 C17 1.386(6) .
C16 H16 0.9500 .
C17 C18 1.389(6) .
C17 H17 0.9500 .
C18 C19 1.393(6) .
C18 C27 1.491(5) .
C19 C20 1.393(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.388(6) .
C21 C22 1.391(7) .
C22 C23 1.387(7) .
C22 H22 0.9500 .
C23 C24 1.374(7) 3_665
C23 H23 0.9500 .
C24 C23 1.374(7) 3_665
C24 C25 1.398(6) 3_665
C24 C30 1.501(6) .
C25 C26 1.382(6) .
C25 C24 1.398(6) 3_665
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O1 1.263(5) .
C27 O2 1.266(5) .
C28 O5 1.212(8) .
C28 O6 1.214(7) 2
C29 O8 1.248(6) 2_655
C29 O7 1.262(5) .
C29 Cd1 2.688(4) 2_655
C30 O4 1.237(6) .
C30 O3 1.270(6) .
C31 O11 1.15(2) .
C31 N3 1.53(3) .
C32 C33 1.64(3) .
C32 N3 1.71(3) .
C34 C35 1.47(3) .
C34 N3 1.71(3) .
C36 O10 1.370(10) .
C36 C37 1.40(3) .
C38 O12 1.224(7) .
C38 N1 1.334(7) .
C38 H38 0.9500 .
C39 N1 1.464(7) .
C39 C40 1.494(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N1 1.453(8) .
C41 C42 1.524(10) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 O13 1.223(7) .
C43 N2 1.312(10) .
C43 N2A 1.451(12) .
C44 C45 1.481(13) .
C44 N2 1.499(14) .
C46 C47 1.465(14) .
C46 N2 1.870(15) .
C48 C50 1.412(12) .
C48 N2 1.465(14) .
C48 C49 1.484(18) .
C48 N2A 1.601(15) .
C49 C50 1.398(14) .
C49 N2A 1.451(17) .
Cd1 O3 2.237(3) .
Cd1 O9 2.256(3) .
Cd1 O8 2.300(3) .
Cd1 O1 2.360(3) .
Cd1 O1 2.380(3) 3_565
Cd1 O7 2.384(3) 2_645
Cd1 O2 2.497(3) 3_565
Cd1 C29 2.688(4) 2_645
Cd2 O6 2.189(4) .
Cd2 O11 2.229(5) .
Cd2 O4 2.234(3) .
Cd2 O10 2.297(4) .
Cd2 O7 2.351(3) 2_645
Cd2 O2 2.352(3) 3_565
N2 N2A 1.071(12) .
O1 Cd1 2.380(3) 3_565
O2 Cd2 2.352(3) 3_565
O2 Cd1 2.497(3) 3_565
O6 C28 1.214(7) 2_545
O7 Cd2 2.351(3) 2_655
O7 Cd1 2.384(3) 2_655
O8 C29 1.248(6) 2_645
