#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:48:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046764.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_7046764
loop_
_publ_author_name
'Gupta, Vijay'
'Mandal, Sanjay K.'
_publ_section_title
;
 Coordination driven self-assembly of [2 + 2 + 2] molecular squares:
 synthesis, crystal structures, catalytic and luminescence properties.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9742
_journal_page_last               9754
_journal_paper_doi               10.1039/c8dt01367e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C64 H74 Cd2 N6 O10 Si2'
_chemical_formula_sum            'C64 H74 Cd2 N6 O10 Si2'
_chemical_formula_weight         1368.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.980(2)
_cell_angle_beta                 102.437(2)
_cell_angle_gamma                104.636(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2227(10)
_cell_length_b                   13.2417(17)
_cell_length_c                   13.6655(18)
_cell_measurement_reflns_used    1174
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.5391
_cell_measurement_theta_min      1.5546
_cell_volume                     1370.5(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18002
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+1.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                4150
_reflns_number_total             4872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01367e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7046761--7046765.cif.'
_cod_database_code               7046764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Cd Cd1 0.66662(3) 0.74186(2) 0.80700(2) 0.03256(9) Uani d . . 1
Si Si1 0.89255(16) 0.14411(9) 0.69270(8) 0.0454(3) Uani d . . 1
O O1 0.7269(3) 0.5962(2) 0.7707(2) 0.0446(6) Uani d . . 1
O O2 0.9385(3) 0.6265(2) 0.9001(2) 0.0449(6) Uani d . . 1
O O3 0.7366(3) 0.7839(2) 0.67519(19) 0.0452(6) Uani d . . 1
O O4 0.9311(3) 0.8173(2) 0.9171(2) 0.0402(6) Uani d . . 1
H H4A 1.002 0.8523 0.8868 0.06 Uiso d U R 1
O O5 0.9964(4) 0.8635(2) 0.7575(2) 0.0479(7) Uani d . . 1
N N1 0.3681(3) 0.7123(2) 0.7581(2) 0.0285(6) Uani d . . 1
N N2 0.5604(4) 0.6827(2) 0.9296(2) 0.0348(7) Uani d . . 1
N N3 0.6168(4) 0.8980(2) 0.8484(2) 0.0347(7) Uani d . . 1
C C1 0.6503(5) 0.6586(3) 1.0045(3) 0.0488(10) Uani d . . 1
H H1 0.765 0.6612 1.0061 0.059 Uiso calc U R 1
C C2 0.5904(5) 0.6306(4) 1.0785(3) 0.0586(12) Uani d . . 1
H H2 0.6605 0.6141 1.133 0.07 Uiso calc U R 1
C C3 0.4309(6) 0.6258(4) 1.0757(3) 0.0617(13) Uani d . . 1
H H3 0.3847 0.6066 1.1289 0.074 Uiso calc U R 1
C C4 0.3356(5) 0.6478(3) 0.9984(3) 0.0457(10) Uani d . . 1
H H4 0.2197 0.644 0.994 0.055 Uiso calc U R 1
C C5 0.4070(4) 0.6752(3) 0.9280(2) 0.0308(8) Uani d . D 1
C C6 0.3002(5) 0.7072(4) 0.8418(3) 0.0367(9) Uani d . D 1
C C7 0.3573(5) 0.8080(3) 0.7304(3) 0.0341(8) Uani d . D 1
C C8 0.4651(4) 0.8995(3) 0.8075(3) 0.0315(8) Uani d . . 1
C C9 0.4101(5) 0.9802(3) 0.8330(3) 0.0415(9) Uani d . . 1
H H9 0.2952 0.9778 0.805 0.05 Uiso calc U R 1
C C10 0.5177(6) 1.0649(3) 0.8984(3) 0.0509(10) Uani d . . 1
H H10 0.4812 1.1245 0.9169 0.061 Uiso calc U R 1
C C11 0.6746(6) 1.0658(3) 0.9373(3) 0.0508(10) Uani d . . 1
H H11 0.7547 1.1266 0.9824 0.061 Uiso calc U R 1
C C12 0.7193(5) 0.9807(3) 0.9125(3) 0.0435(9) Uani d . . 1
H H12 0.8315 0.9802 0.9432 0.052 Uiso calc U R 1
C C13 0.2789(4) 0.6213(2) 0.6754(2) 0.0368(8) Uani d . D 1
C C14 0.2837(5) 0.5260(3) 0.7134(3) 0.0525(11) Uani d . D 1
H H14A 0.4018 0.5321 0.7475 0.079 Uiso calc U R 1
H H14B 0.2392 0.4647 0.6569 0.079 Uiso calc U R 1
H H14C 0.2133 0.5179 0.7609 0.079 Uiso calc U R 1
C C15 0.1012(5) 0.6175(3) 0.6320(3) 0.0514(11) Uani d . . 1
H H15A 0.0447 0.6261 0.686 0.077 Uiso calc U R 1
H H15B 0.0409 0.5497 0.585 0.077 Uiso calc U R 1
H H15C 0.0995 0.6741 0.596 0.077 Uiso calc U R 1
C C16 0.3707(5) 0.6239(3) 0.5966(3) 0.0524(11) Uani d . D 1
H H16A 0.3697 0.6865 0.5696 0.079 Uiso calc U R 1
H H16B 0.3145 0.5611 0.5423 0.079 Uiso calc U R 1
H H16C 0.4891 0.6259 0.6255 0.079 Uiso calc U R 1
C C17 0.8391(5) 0.5726(3) 0.8233(3) 0.0376(9) Uani d . . 1
C C18 0.8519(4) 0.4689(3) 0.7908(3) 0.0348(8) Uani d . . 1
C C19 0.9448(5) 0.4278(3) 0.8528(3) 0.0395(9) Uani d . . 1
H H19 1.0065 0.468 0.9185 0.047 Uiso calc U R 1
C C20 0.9536(5) 0.3316(3) 0.8250(3) 0.0416(9) Uani d . . 1
H H20 1.0179 0.3034 0.8723 0.05 Uiso calc U R 1
C C21 0.8751(5) 0.2732(3) 0.7330(3) 0.0407(9) Uani d . . 1
C C22 0.7823(7) 0.3164(4) 0.6707(3) 0.0608(13) Uani d . . 1
H H22 0.7238 0.2775 0.6041 0.073 Uiso calc U R 1
C C23 0.7700(6) 0.4114(3) 0.6994(3) 0.0530(11) Uani d . . 1
H H23 0.7014 0.4389 0.6536 0.064 Uiso calc U R 1
C C24 1.0409(6) 0.1176(3) 0.7909(3) 0.0587(12) Uani d . . 1
H H24A 1.1561 0.1632 0.7986 0.088 Uiso calc U R 1
H H24B 1.0387 0.0441 0.7737 0.088 Uiso calc U R 1
H H24C 1.009 0.131 0.8542 0.088 Uiso calc U R 1
C C25 0.6874(6) 0.0503(3) 0.6617(3) 0.0621(12) Uani d . . 1
H H25A 0.6439 0.0514 0.7215 0.093 Uiso calc U R 1
H H25B 0.6964 -0.0197 0.638 0.093 Uiso calc U R 1
H H25C 0.609 0.0676 0.6085 0.093 Uiso calc U R 1
C C26 0.8832(5) 0.8289(3) 0.6815(3) 0.0373(9) Uani d . . 1
C C27 0.9279(5) 0.8401(3) 0.5873(3) 0.0339(8) Uani d . . 1
C C28 0.8320(6) 0.7809(3) 0.5000(3) 0.0524(11) Uani d . . 1
H H28 0.725 0.7332 0.4962 0.063 Uiso calc U R 1
C C29 0.8824(6) 0.7870(3) 0.4170(3) 0.0568(12) Uani d . . 1
H H29 0.811 0.7429 0.3548 0.068 Uiso calc U R 1
C C30 1.0311(5) 0.8535(3) 0.4183(3) 0.0392(9) Uani d . . 1
C C31 1.1225(5) 0.9155(3) 0.5067(3) 0.0407(9) Uani d . . 1
H H31 1.2268 0.9659 0.5104 0.049 Uiso calc U R 1
C C32 1.0725(5) 0.9091(3) 0.5902(3) 0.0387(9) Uani d . . 1
H H32 1.1413 0.9545 0.6524 0.046 Uiso calc U R 1
H H6A 0.201(5) 0.659(3) 0.828(2) 0.027(9) Uiso d . . 1
H H7A 0.396(4) 0.810(2) 0.675(2) 0.021(8) Uiso d . . 1
H H7B 0.2384(13) 0.809(2) 0.715(2) 0.027(9) Uiso d . D 1
H H6B 0.302(5) 0.768(3) 0.876(3) 0.045(12) Uiso d . . 1
H H4B 0.950(6) 0.765(3) 0.916(3) 0.059(16) Uiso d . . 1
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_site_symmetry_3
_geom_angle
O3 Cd1 O1 . 89.11(10)
O3 Cd1 N2 . 172.10(11)
O1 Cd1 N2 . 88.88(11)
O3 Cd1 N3 . 90.54(10)
O1 Cd1 N3 . 177.30(11)
N2 Cd1 N3 . 91.82(11)
O3 Cd1 O4 . 96.60(10)
O1 Cd1 O4 . 90.68(11)
N2 Cd1 O4 . 91.06(10)
N3 Cd1 O4 . 86.70(11)
O3 Cd1 N1 . 101.14(10)
O1 Cd1 N1 . 110.28(10)
N2 Cd1 N1 . 72.45(10)
N3 Cd1 N1 . 72.41(10)
O4 Cd1 N1 . 152.52(10)
C25 Si1 C24 . 111.5(2)
C25 Si1 C21 . 109.5(2)
C24 Si1 C21 . 109.0(2)
C25 Si1 C30 2_766 109.6(2)
C24 Si1 C30 2_766 111.0(2)
C21 Si1 C30 2_766 106.08(17)
C17 O1 Cd1 . 124.2(3)
C26 O3 Cd1 . 119.5(3)
Cd1 O4 H4A . 110.1
Cd1 O4 H4B . 93.(4)
H4A O4 H4B . 105.6
C6 N1 C7 . 106.5(3)
C6 N1 C13 . 111.9(3)
C7 N1 C13 . 112.3(3)
C6 N1 Cd1 . 110.6(2)
C7 N1 Cd1 . 101.6(2)
C13 N1 Cd1 . 113.34(19)
C5 N2 C1 . 117.1(3)
C5 N2 Cd1 . 119.6(2)
C1 N2 Cd1 . 123.3(3)
C8 N3 C12 . 118.1(3)
C8 N3 Cd1 . 114.8(2)
C12 N3 Cd1 . 126.9(3)
N2 C1 C2 . 122.8(4)
N2 C1 H1 . 118.6
C2 C1 H1 . 118.6
C1 C2 C3 . 118.6(4)
C1 C2 H2 . 120.7
C3 C2 H2 . 120.7
C2 C3 C4 . 119.5(4)
C2 C3 H3 . 120.3
C4 C3 H3 . 120.3
C5 C4 C3 . 117.5(4)
C5 C4 H4 . 121.2
C3 C4 H4 . 121.2
N2 C5 C4 . 124.5(3)
N2 C5 C6 . 117.8(3)
C4 C5 C6 . 117.6(3)
N1 C6 C5 . 114.5(3)
N1 C6 H6A . 113.(2)
C5 C6 H6A . 102.(2)
N1 C6 H6B . 115.(3)
C5 C6 H6B . 97.(2)
H6A C6 H6B . 113.(3)
N1 C7 C8 . 112.4(3)
N1 C7 H7A . 106.(2)
C8 C7 H7A . 108.(2)
N1 C7 H7B . 110.3(19)
C8 C7 H7B . 110.4(19)
H7A C7 H7B . 109.(3)
N3 C8 C9 . 122.0(4)
N3 C8 C7 . 116.6(3)
C9 C8 C7 . 121.4(3)
C8 C9 C10 . 118.9(4)
C8 C9 H9 . 120.5
C10 C9 H9 . 120.5
C11 C10 C9 . 119.4(4)
C11 C10 H10 . 120.3
C9 C10 H10 . 120.3
C10 C11 C12 . 118.7(4)
C10 C11 H11 . 120.7
C12 C11 H11 . 120.7
N3 C12 C11 . 122.7(4)
N3 C12 H12 . 118.7
C11 C12 H12 . 118.7
N1 C13 C15 . 112.3(3)
N1 C13 C16 . 109.1(3)
C15 C13 C16 . 109.5(3)
N1 C13 C14 . 108.4(3)
C15 C13 C14 . 110.0(3)
C16 C13 C14 . 107.4(3)
C13 C14 H14A . 109.5
C13 C14 H14B . 109.5
H14A C14 H14B . 109.5
C13 C14 H14C . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
C13 C15 H15A . 109.5
C13 C15 H15B . 109.5
H15A C15 H15B . 109.5
C13 C15 H15C . 109.5
H15A C15 H15C . 109.5
H15B C15 H15C . 109.5
C13 C16 H16A . 109.5
C13 C16 H16B . 109.5
H16A C16 H16B . 109.5
C13 C16 H16C . 109.5
H16A C16 H16C . 109.5
H16B C16 H16C . 109.5
O2 C17 O1 . 126.2(4)
O2 C17 C18 . 117.5(4)
O1 C17 C18 . 116.3(4)
C19 C18 C23 . 117.9(4)
C19 C18 C17 . 120.5(4)
C23 C18 C17 . 121.6(4)
C18 C19 C20 . 121.1(4)
C18 C19 H19 . 119.4
C20 C19 H19 . 119.4
C19 C20 C21 . 122.0(4)
C19 C20 H20 . 119.0
C21 C20 H20 . 119.0
C20 C21 C22 . 116.0(4)
C20 C21 Si1 . 122.5(3)
C22 C21 Si1 . 121.5(3)
C23 C22 C21 . 121.9(4)
C23 C22 H22 . 119.0
C21 C22 H22 . 119.0
C22 C23 C18 . 121.0(4)
C22 C23 H23 . 119.5
C18 C23 H23 . 119.5
Si1 C24 H24A . 109.5
Si1 C24 H24B . 109.5
H24A C24 H24B . 109.5
Si1 C24 H24C . 109.5
H24A C24 H24C . 109.5
H24B C24 H24C . 109.5
Si1 C25 H25A . 109.5
Si1 C25 H25B . 109.5
H25A C25 H25B . 109.5
Si1 C25 H25C . 109.5
H25A C25 H25C . 109.5
H25B C25 H25C . 109.5
O5 C26 O3 . 126.1(4)
O5 C26 C27 . 117.0(4)
O3 C26 C27 . 116.9(4)
C28 C27 C32 . 118.6(4)
C28 C27 C26 . 122.2(4)
C32 C27 C26 . 119.1(4)
C27 C28 C29 . 120.8(4)
C27 C28 H28 . 119.6
C29 C28 H28 . 119.6
C28 C29 C30 . 121.7(4)
C28 C29 H29 . 119.1
C30 C29 H29 . 119.1
C31 C30 C29 . 116.4(4)
C31 C30 Si1 2_766 121.6(3)
C29 C30 Si1 2_766 122.0(3)
C30 C31 C32 . 121.9(4)
C30 C31 H31 . 119.0
C32 C31 H31 . 119.0
C27 C32 C31 . 120.4(4)
C27 C32 H32 . 119.8
C31 C32 H32 . 119.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O3 . 2.117(2)
Cd1 O1 . 2.122(2)
Cd1 N2 . 2.208(3)
Cd1 N3 . 2.219(3)
Cd1 O4 . 2.239(3)
Cd1 N1 . 2.313(3)
Si1 C25 . 1.743(4)
Si1 C24 . 1.752(4)
Si1 C21 . 1.764(4)
Si1 C30 2_766 1.764(4)
O1 C17 . 1.181(4)
O2 C17 . 1.175(4)
O3 C26 . 1.180(4)
O4 H4A . 0.8674
O4 H4B . 0.75(4)
O5 C26 . 1.172(4)
N1 C6 . 1.379(4)
N1 C7 . 1.396(4)
N1 C13 . 1.428(4)
N2 C5 . 1.235(4)
N2 C1 . 1.262(4)
N3 C8 . 1.259(4)
N3 C12 . 1.262(4)
C1 C2 . 1.280(5)
C1 H1 . 0.93
C2 C3 . 1.289(6)
C2 H2 . 0.93
C3 C4 . 1.292(5)
C3 H3 . 0.93
C4 C5 . 1.283(5)
C4 H4 . 0.93
C5 C6 . 1.4954(19)
C6 H6A . 0.86(3)
C6 H6B . 0.86(4)
C7 C8 . 1.421(5)
C7 H7A . 0.89(3)
C7 H7B . 0.960(2)
C8 C9 . 1.291(5)
C9 C10 . 1.298(5)
C9 H9 . 0.93
C10 C11 . 1.282(6)
C10 H10 . 0.93
C11 C12 . 1.290(5)
C11 H11 . 0.93
C12 H12 . 0.93
C13 C15 . 1.438(5)
C13 C16 . 1.4421(19)
C13 C14 . 1.4433(19)
C14 H14A . 0.96
C14 H14B . 0.96
C14 H14C . 0.96
C15 H15A . 0.96
C15 H15B . 0.96
C15 H15C . 0.96
C16 H16A . 0.96
C16 H16B . 0.96
C16 H16C . 0.96
C17 C18 . 1.414(5)
C18 C19 . 1.293(5)
C18 C23 . 1.295(5)
C19 C20 . 1.296(5)
C19 H19 . 0.93
C20 C21 . 1.300(5)
C20 H20 . 0.93
C21 C22 . 1.313(5)
C22 C23 . 1.294(5)
C22 H22 . 0.93
C23 H23 . 0.93
C24 H24A . 0.96
C24 H24B . 0.96
C24 H24C . 0.96
C25 H25A . 0.96
C25 H25B . 0.96
C25 H25C . 0.96
C26 C27 . 1.431(5)
C27 C28 . 1.285(5)
C27 C32 . 1.293(5)
C28 C29 . 1.296(5)
C28 H28 . 0.93
C29 C30 . 1.309(5)
C29 H29 . 0.93
C30 C31 . 1.298(5)
C30 Si1 2_766 1.764(4)
C31 C32 . 1.302(5)
C31 H31 . 0.93
C32 H32 . 0.93
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
O4 H4A O5 0.87 1.79 2.484(4) 135.8
