#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:21:18 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515368.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_4515368
loop_
_publ_author_name
'Sui, Qi'
'Li, Peng'
'Yang, Ning-Ning'
'Gong, Teng'
'Bu, Ran'
'Gao, En-Qing'
_publ_section_title
;
 Differentiable Detection of Volatile Amines with a Viologen-Derived
 Metal-Organic Material.
;
_journal_issue                   13
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              11056
_journal_page_last               11062
_journal_paper_doi               10.1021/acsami.8b01314
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C48 H54 Cd2 Cl N7 O28'
_chemical_formula_weight         1437.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 101.3530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7499(2)
_cell_length_b                   18.3486(4)
_cell_length_c                   16.6672(4)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.284
_cell_measurement_theta_min      3.622
_cell_volume                     2923.37(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26884
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_min         3.622
_exptl_absorpt_coefficient_mu    7.068
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
TITL 1         P 21/c       R = 0.11
CELL    9.7499   18.3486   16.6672     90.00    101.35     90.00
SPGR P21/c
# Solvent Accessible Volume =       673
# Electrons Found in S.A.V. =       250
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.376 0.663 0.339 !       6.19 eA-3
Q102 0.310 0.495 0.319 !       5.23 eA-3
Q103 0.816 0.990 0.347 !       4.44 eA-3
C104 0.543 0.370 0.090 !       3.38 eA-3
C105 0.261 0.515 0.016 !       2.51 eA-3
Q106 0.280 0.016 0.299 !       1.98 eA-3
Q107 0.839 0.500 0.188 !       1.82 eA-3
C108 0.489 0.956 0.444 !       1.81 eA-3
Q109 0.133 0.514 0.259 !       1.36 eA-3
Q110 0.616 0.998 0.294 !       1.15 eA-3
C111 0.726 1.000 0.415 !       1.15 eA-3
C112 0.368 0.920 0.483 !       1.14 eA-3
C113 0.554 0.452 0.081 !       1.12 eA-3
Q114 0.998 0.498 0.211 !       1.03 eA-3
C115 0.655 0.983 0.329 !       1.02 eA-3
Q116 0.628 0.503 0.203 !       0.98 eA-3
Q117 0.309 0.972 0.919 !       0.91 eA-3
Q118 0.917 0.547 0.137 !       0.91 eA-3
Q119 0.434 0.542 0.262 !       0.87 eA-3
Q120 0.312 0.361 0.902 !       0.84 eA-3
Q121 0.281 0.523 0.500 !       0.78 eA-3
Q122 0.064 0.516 0.085 !       0.75 eA-3
Q123 0.713 0.521 0.412 !       0.73 eA-3
Q124 0.203 0.494 0.546 !       0.70 eA-3
Q125 0.889 0.739 0.524 !       0.68 eA-3
Q126 0.488 0.481 0.277 !       0.67 eA-3
Q127 0.537 0.091 0.204 !       0.66 eA-3
Q128 0.086 0.518 0.025 !       0.66 eA-3
Q129 0.980 0.983 0.494 !       0.66 eA-3
Q130 0.439 0.487 0.445 !       0.66 eA-3
Q131 0.983 0.330 0.015 !       0.66 eA-3
Q132 0.477 0.203 0.373 !       0.65 eA-3
Q133 0.944 0.189-0.001 !       0.65 eA-3
Q134 0.624 0.795 0.074 !       0.63 eA-3
Q135 0.150 0.329 0.659 !       0.62 eA-3
Q136 0.782 0.736 0.039 !       0.62 eA-3
Q137 0.070 0.171 0.224 !       0.61 eA-3
Q138 0.067 0.741 0.475 !       0.61 eA-3
Q139 0.535 0.968 0.283 !       0.59 eA-3
Q140 0.189 0.379 0.620 !       0.59 eA-3
Q141 0.557 0.458 0.374 !       0.58 eA-3
C142 0.506 0.942 0.344 !       0.58 eA-3
Q143 0.128 0.398 0.630 !       0.58 eA-3
Q144 0.778 0.677 0.771 !       0.57 eA-3
Q145 0.148 0.073 0.129 !       0.57 eA-3
Q146 0.737 0.468 0.424 !       0.56 eA-3
Q147 0.555 0.979 0.122 !       0.55 eA-3
Q148 0.502 0.767 0.049 !       0.55 eA-3
Q149 0.478 0.982 0.151 !       0.54 eA-3
Q150 0.803 0.127 0.015 !       0.54 eA-3
Q151 0.271 0.826 0.985 !       0.53 eA-3
C152 0.557 0.544 0.837 !       0.53 eA-3
Q153 0.248 0.109 0.112 !       0.53 eA-3
Q154 0.834 0.517 0.641 !       0.51 eA-3
Q155 0.096 0.921 0.092 !       0.51 eA-3
Q156 0.894 0.379 0.472 !       0.50 eA-3
C157 0.650 0.952 0.388 !       0.50 eA-3
;
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+3.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3956
_reflns_number_total             5312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b01314_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515368
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd -0.27347(3) -0.50438(2) 0.44879(2) 0.03389(13) Uani 1 1 d . . .
Cl1 Cl -0.5000 -0.5000 0.5000 0.1253(16) Uani 1 2 d S . P
C1 C -0.1449(5) -0.6396(2) 0.4839(3) 0.0349(11) Uani 1 1 d . . .
C2 C -0.0592(5) -0.7080(2) 0.4960(3) 0.0296(9) Uani 1 1 d . . .
C3 C -0.1007(5) -0.7687(3) 0.5355(3) 0.0372(11) Uani 1 1 d . . .
H3A H -0.1850 -0.7671 0.5560 0.045 Uiso 1 1 calc R U .
C4 C -0.0194(5) -0.8314(3) 0.5452(3) 0.0386(11) Uani 1 1 d . . .
H4A H -0.0490 -0.8726 0.5719 0.046 Uiso 1 1 calc R U .
C5 C 0.1050(5) -0.8346(2) 0.5161(3) 0.0380(11) Uani 1 1 d . . .
H5A H 0.1611 -0.8774 0.5229 0.046 Uiso 1 1 calc R U .
C6 C 0.1443(5) -0.7742(2) 0.4774(3) 0.0319(10) Uani 1 1 d . . .
C7 C 0.0655(4) -0.7110(2) 0.4665(3) 0.0277(9) Uani 1 1 d . . .
H7A H 0.0957 -0.6702 0.4395 0.033 Uiso 1 1 calc R U .
C8 C 0.3069(5) -0.8344(2) 0.4061(3) 0.0364(11) Uani 1 1 d . . .
H8A H 0.2473 -0.8758 0.4000 0.044 Uiso 1 1 calc R U .
C9 C 0.4262(5) -0.8350(3) 0.3746(3) 0.0389(11) Uani 1 1 d . . .
H9A H 0.4506 -0.8773 0.3476 0.047 Uiso 1 1 calc R U .
C10 C 0.5117(5) -0.7738(2) 0.3820(3) 0.0337(10) Uani 1 1 d . . .
C11 C 0.4746(5) -0.7133(3) 0.4227(3) 0.0389(11) Uani 1 1 d . . .
H11A H 0.5306 -0.6706 0.4278 0.047 Uiso 1 1 calc R U .
C12 C 0.3559(5) -0.7157(2) 0.4558(3) 0.0361(11) Uani 1 1 d . . .
H12A H 0.3322 -0.6752 0.4858 0.043 Uiso 1 1 calc R U .
C13 C 0.6400(5) -0.7717(2) 0.3452(3) 0.0337(10) Uani 1 1 d . . .
C14 C 0.7279(5) -0.8320(2) 0.3508(3) 0.0366(11) Uani 1 1 d . . .
H14A H 0.7046 -0.8759 0.3753 0.044 Uiso 1 1 calc R U .
C15 C 0.8487(5) -0.8275(2) 0.3205(3) 0.0353(11) Uani 1 1 d . . .
H15A H 0.9113 -0.8677 0.3261 0.042 Uiso 1 1 calc R U .
C16 C 0.7941(5) -0.7078(3) 0.2754(3) 0.0399(12) Uani 1 1 d . . .
H16A H 0.8165 -0.6652 0.2482 0.048 Uiso 1 1 calc R U .
C17 C 0.6742(5) -0.7097(3) 0.3074(3) 0.0391(11) Uani 1 1 d . . .
H17A H 0.6152 -0.6681 0.3033 0.047 Uiso 1 1 calc R U .
C18 C 1.0093(5) -0.7629(2) 0.2517(3) 0.0340(10) Uani 1 1 d . . .
C19 C 1.0459(5) -0.8227(2) 0.2093(3) 0.0336(10) Uani 1 1 d . . .
H19A H 0.9880 -0.8647 0.2004 0.040 Uiso 1 1 calc R U .
C20 C 1.1702(5) -0.8190(2) 0.1804(3) 0.0345(11) Uani 1 1 d . . .
C21 C 1.2526(5) -0.7573(3) 0.1924(3) 0.0390(11) Uani 1 1 d . . .
H21A H 1.3375 -0.7556 0.1726 0.047 Uiso 1 1 calc R U .
C22 C 1.2117(5) -0.6980(3) 0.2333(3) 0.0405(12) Uani 1 1 d . . .
H22A H 1.2683 -0.6554 0.2410 0.049 Uiso 1 1 calc R U .
C23 C 1.0886(5) -0.7003(2) 0.2632(3) 0.0358(11) Uani 1 1 d . . .
H23A H 1.0597 -0.6596 0.2909 0.043 Uiso 1 1 calc R U .
C24 C 1.2100(6) -0.8825(3) 0.1333(3) 0.0395(12) Uani 1 1 d . . .
N1 N 0.8793(4) -0.76591(19) 0.2825(2) 0.0315(8) Uani 1 1 d . . .
N2 N 0.2739(4) -0.7748(2) 0.4461(2) 0.0324(9) Uani 1 1 d . . .
N3 N -0.1478(13) -0.5015(4) 0.1858(7) 0.132(4) Uani 1 1 d . . .
O1 O -0.1094(3) -0.59123(17) 0.4386(2) 0.0419(8) Uani 1 1 d . . .
O2 O -0.2493(3) -0.63328(19) 0.5161(2) 0.0482(9) Uani 1 1 d . . .
O3 O 1.1275(4) -0.93531(19) 0.1201(2) 0.0504(10) Uani 1 1 d . . .
O4 O 1.3215(4) -0.88055(19) 0.1069(2) 0.0486(9) Uani 1 1 d . . .
O5 O -0.4063(7) -0.5433(2) 0.3249(4) 0.096(2) Uani 1 1 d D . .
H51 H -0.497(3) -0.534(6) 0.312(6) 0.144 Uiso 1 1 d D U .
H52 H -0.373(9) -0.533(6) 0.282(4) 0.144 Uiso 1 1 d D U .
O6 O -0.1594(4) -0.4590(2) 0.5730(2) 0.0505(9) Uani 1 1 d D . .
H61 H -0.182(6) -0.478(3) 0.617(3) 0.076 Uiso 1 1 d D U .
H62 H -0.070(2) -0.460(4) 0.578(4) 0.076 Uiso 1 1 d D U .
O7 O -0.2857(11) -0.4823(4) 0.1976(4) 0.141(3) Uani 1 1 d . . .
O8 O -0.0746(8) -0.4644(3) 0.1389(5) 0.131(3) Uani 1 1 d . . .
O9 O -0.0989(8) -0.5532(3) 0.2239(5) 0.129(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 O6 95.61(14) . .
O1 Cd1 O5 89.73(18) . .
O6 Cd1 O5 174.59(19) . .
O1 Cd1 O3 80.84(12) . 2_655
O6 Cd1 O3 90.72(13) . 2_655
O5 Cd1 O3 91.0(2) . 2_655
O1 Cd1 O4 134.28(12) . 2_655
O6 Cd1 O4 91.58(13) . 2_655
O5 Cd1 O4 85.28(14) . 2_655
O3 Cd1 O4 53.92(12) 2_655 2_655
O1 Cd1 Cl1 136.00(9) . .
O6 Cd1 Cl1 89.09(10) . .
O5 Cd1 Cl1 86.5(2) . .
O3 Cd1 Cl1 142.98(9) 2_655 .
O4 Cd1 Cl1 89.08(8) 2_655 .
O1 Cd1 O2 52.76(11) . .
O6 Cd1 O2 87.39(13) . .
O5 Cd1 O2 95.18(14) . .
O3 Cd1 O2 133.03(12) 2_655 .
O4 Cd1 O2 172.96(10) 2_655 .
Cl1 Cd1 O2 83.95(7) . .
O1 Cd1 C24 107.44(14) . 2_655
O6 Cd1 C24 92.16(14) . 2_655
O5 Cd1 C24 87.05(18) . 2_655
O3 Cd1 C24 26.93(14) 2_655 2_655
O4 Cd1 C24 27.02(13) 2_655 2_655
Cl1 Cd1 C24 116.09(11) . 2_655
O2 Cd1 C24 159.96(13) . 2_655
Cd1 Cl1 Cd1 180.000(12) 3_446 .
O2 C1 O1 122.5(4) . .
O2 C1 C2 120.1(4) . .
O1 C1 C2 117.4(4) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 121.7(4) . .
C7 C2 C1 119.1(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.7(4) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C6 C5 C4 118.1(4) . .
C6 C5 H5A 121.0 . .
C4 C5 H5A 121.0 . .
C5 C6 C7 122.6(4) . .
C5 C6 N2 120.1(4) . .
C7 C6 N2 117.2(4) . .
C6 C7 C2 119.1(4) . .
C6 C7 H7A 120.5 . .
C2 C7 H7A 120.5 . .
N2 C8 C9 119.9(4) . .
N2 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C8 C9 C10 120.0(4) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 118.7(4) . .
C11 C10 C13 120.0(4) . .
C9 C10 C13 121.3(4) . .
C12 C11 C10 119.5(4) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
N2 C12 C11 120.4(4) . .
N2 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C17 C13 C14 119.2(4) . .
C17 C13 C10 120.4(4) . .
C14 C13 C10 120.3(4) . .
C15 C14 C13 119.2(4) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
N1 C15 C14 120.4(4) . .
N1 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
N1 C16 C17 120.1(5) . .
N1 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C13 C17 C16 120.0(4) . .
C13 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C23 C18 C19 122.4(4) . .
C23 C18 N1 119.1(4) . .
C19 C18 N1 118.4(4) . .
C18 C19 C20 117.7(4) . .
C18 C19 H19A 121.1 . .
C20 C19 H19A 121.1 . .
C21 C20 C19 120.9(4) . .
C21 C20 C24 120.7(4) . .
C19 C20 C24 118.4(4) . .
C20 C21 C22 120.0(5) . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C21 C22 C23 120.4(5) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C18 C23 C22 118.5(4) . .
C18 C23 H23A 120.7 . .
C22 C23 H23A 120.7 . .
O3 C24 O4 122.3(5) . .
O3 C24 C20 118.1(4) . .
O4 C24 C20 119.6(5) . .
O3 C24 Cd1 58.9(2) . 2_645
O4 C24 Cd1 63.4(3) . 2_645
C20 C24 Cd1 176.7(4) . 2_645
C16 N1 C15 120.9(4) . .
C16 N1 C18 120.2(4) . .
C15 N1 C18 118.8(4) . .
C12 N2 C8 121.4(4) . .
C12 N2 C6 119.3(4) . .
C8 N2 C6 119.3(4) . .
O9 N3 O8 120.9(11) . .
O9 N3 O7 114.1(11) . .
O8 N3 O7 125.0(8) . .
C1 O1 Cd1 99.7(3) . .
C1 O2 Cd1 85.0(3) . .
C24 O3 Cd1 94.2(3) . 2_645
C24 O4 Cd1 89.5(3) . 2_645
Cd1 O5 H51 121(7) . .
Cd1 O5 H52 116(7) . .
H51 O5 H52 105(5) . .
Cd1 O6 H61 117(4) . .
Cd1 O6 H62 112(5) . .
H61 O6 H62 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.288(3) .
Cd1 O6 2.305(4) .
Cd1 O5 2.323(5) .
Cd1 O3 2.365(3) 2_655
Cd1 O4 2.464(4) 2_655
Cd1 Cl1 2.5209(3) .
Cd1 O2 2.608(4) .
Cd1 C24 2.755(5) 2_655
Cl1 Cd1 2.5209(3) 3_446
C1 O2 1.246(5) .
C1 O1 1.257(6) .
C1 C2 1.499(6) .
C2 C3 1.394(6) .
C2 C7 1.398(6) .
C3 C4 1.389(7) .
C3 H3A 0.9500 .
C4 C5 1.393(7) .
C4 H4A 0.9500 .
C5 C6 1.375(6) .
C5 H5A 0.9500 .
C6 C7 1.382(6) .
C6 N2 1.460(6) .
C7 H7A 0.9500 .
C8 N2 1.352(5) .
C8 C9 1.368(6) .
C8 H8A 0.9500 .
C9 C10 1.389(7) .
C9 H9A 0.9500 .
C10 C11 1.385(6) .
C10 C13 1.499(6) .
C11 C12 1.377(6) .
C11 H11A 0.9500 .
C12 N2 1.338(6) .
C12 H12A 0.9500 .
C13 C17 1.373(7) .
C13 C14 1.391(6) .
C14 C15 1.372(6) .
C14 H14A 0.9500 .
C15 N1 1.357(6) .
C15 H15A 0.9500 .
C16 N1 1.343(6) .
C16 C17 1.377(7) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C23 1.377(6) .
C18 C19 1.390(6) .
C18 N1 1.459(6) .
C19 C20 1.391(6) .
C19 H19A 0.9500 .
C20 C21 1.379(7) .
C20 C24 1.499(6) .
C21 C22 1.385(7) .
C21 H21A 0.9500 .
C22 C23 1.387(7) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 O3 1.251(6) .
C24 O4 1.251(6) .
C24 Cd1 2.755(5) 2_645
N3 O9 1.188(9) .
N3 O8 1.343(13) .
N3 O7 1.441(13) .
O3 Cd1 2.365(3) 2_645
O4 Cd1 2.464(4) 2_645
O5 H51 0.88(2) .
O5 H52 0.86(2) .
O6 H61 0.88(2) .
O6 H62 0.856(19) .
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
C7 H7A O6 0.95 2.47 3.353(6) 154.5 3_546
C8 H8A O8 0.95 2.34 3.273(8) 167.9 2_545
C8 H8A O7 0.95 2.62 3.203(8) 120.3 2_545
C9 H9A O7 0.95 2.53 3.160(8) 124.0 2_545
C11 H11A O2 0.95 2.45 3.190(6) 134.8 1_655
C12 H12A O4 0.95 2.28 3.147(6) 150.9 4_446
C15 H15A O8 0.95 2.38 3.321(8) 171.6 2_645
C16 H16A O9 0.95 2.28 3.196(7) 162.0 1_655
C17 H17A O5 0.95 2.33 3.180(6) 148.1 1_655
C23 H23A O9 0.95 2.60 3.253(7) 126.1 1_655
O5 H52 O7 0.86(2) 2.01(4) 2.850(12) 165(11) .
O6 H62 O1 0.856(19) 2.05(4) 2.821(5) 149(6) 3_546
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 0.499 0.606 0.055 674 250 ' '
