#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:52:19 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128997.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_7128997
loop_
_publ_author_name
'Singh, Hardeep'
'MacKay, Alyson'
'Sheibany, Nooshin'
'Chen, Fei'
'Mosser, Maëlle'
'Rouet, Pierre-Étienne'
'Rousseau, Frédéric'
'Askari, Mohammad S.'
'Ottenwaelder, Xavier'
_publ_section_title
;
 Intramolecular H-bond stabilization of a primary hydroxylamine in
 salen-type metal complexes.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10403
_journal_page_last               10406
_journal_paper_doi               10.1039/d1cc03077a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C23 H31 N3 O4 S Zn, 0.375 (C4 H10 O), 0.125 (C H2 Cl2)'
_chemical_formula_sum            'C24.62 H35 Cl0.25 N3 O4.38 S Zn'
_chemical_formula_weight         549.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                111.874(2)
_cell_angle_beta                 106.757(2)
_cell_angle_gamma                94.825(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0902(17)
_cell_length_b                   14.849(2)
_cell_length_c                   16.669(2)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.27
_cell_volume                     2596.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         1.403
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.745550
_exptl_absorpt_correction_T_min  0.610806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, Bruker AXS 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11667
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0691
_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)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7302
_reflns_number_total             11667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03077a2.cif
_cod_data_source_block           Hardeep6b_0m
_cod_depositor_comments
'Adding full bibliography for 7128990--7128999.cif.'
_cod_original_cell_volume        2596.8(6)
_cod_database_code               7128997
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52529(4) 0.64186(4) 0.78501(3) 0.01309(14) Uani 1 1 d . . . . .
Zn2 Zn 0.34706(5) 0.44469(4) 0.71395(3) 0.01439(14) Uani 1 1 d . . . . .
S1 S 0.34576(10) 0.60199(8) 0.89562(7) 0.0135(2) Uani 1 1 d . . . . .
S2 S 0.32584(10) 0.59305(8) 0.60212(8) 0.0160(2) Uani 1 1 d . . . . .
O1 O 0.4892(3) 0.8450(2) 0.8365(2) 0.0283(8) Uani 1 1 d . . . . .
H1O H 0.548645 0.837563 0.820297 0.042 Uiso 1 1 calc R U . . .
O2 O 0.0887(3) 0.4033(3) 0.6623(3) 0.0378(10) Uani 1 1 d . . . . .
H2O H 0.115862 0.357048 0.672831 0.057 Uiso 1 1 calc R U . . .
O3 O 0.6308(3) 0.7367(2) 0.7662(2) 0.0183(7) Uani 1 1 d . . . . .
O4 O 0.3115(3) 0.5522(2) 0.9466(2) 0.0187(7) Uani 1 1 d . . . . .
O5 O 0.2521(3) 0.6167(2) 0.8273(2) 0.0170(7) Uani 1 1 d . . . . .
O6 O 0.2710(3) 0.3316(2) 0.7303(2) 0.0241(8) Uani 1 1 d . . . . .
O7 O 0.2806(3) 0.6557(2) 0.6695(2) 0.0174(7) Uani 1 1 d . . . . .
O8 O 0.3728(3) 0.6349(2) 0.5507(2) 0.0200(7) Uani 1 1 d . . . . .
N1 N 0.4510(3) 0.7618(3) 0.8520(2) 0.0143(8) Uani 1 1 d . . . . .
H1A H 0.363356 0.740618 0.820136 0.017 Uiso 1 1 calc R U . . .
N2 N 0.1744(3) 0.4600(3) 0.6466(2) 0.0168(8) Uani 1 1 d . . . . .
H2A H 0.171689 0.531295 0.678496 0.020 Uiso 1 1 calc R U . . .
N3 N 0.6622(3) 0.6034(3) 0.8547(3) 0.0174(8) Uani 1 1 d . . . . .
N4 N 0.4324(3) 0.5498(3) 0.8449(2) 0.0134(8) Uani 1 1 d . . . . .
N5 N 0.4463(3) 0.3612(3) 0.6532(2) 0.0166(8) Uani 1 1 d . . . . .
N6 N 0.4200(3) 0.5447(2) 0.6545(2) 0.0124(8) Uani 1 1 d . . . . .
C1 C 0.4726(4) 0.7907(3) 0.9489(3) 0.0143(9) Uani 1 1 d . . . . .
C2 C 0.5341(4) 0.8850(3) 1.0141(3) 0.0184(10) Uani 1 1 d . . . . .
H2 H 0.563232 0.932260 0.995240 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5533(4) 0.9106(4) 1.1061(3) 0.0248(11) Uani 1 1 d . . . . .
H3 H 0.595590 0.975451 1.150161 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5112(4) 0.8420(4) 1.1352(3) 0.0224(11) Uani 1 1 d . . . . .
H4 H 0.524646 0.859839 1.198723 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4496(4) 0.7475(3) 1.0701(3) 0.0187(10) Uani 1 1 d . . . . .
H5 H 0.421246 0.700077 1.089102 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4294(4) 0.7219(3) 0.9775(3) 0.0137(9) Uani 1 1 d . . . . .
C7 C 0.5278(4) 0.5257(3) 0.9078(3) 0.0152(10) Uani 1 1 d . . . . .
H7A H 0.498142 0.461245 0.907429 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.549987 0.577369 0.971460 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6365(4) 0.5199(3) 0.8787(3) 0.0179(10) Uani 1 1 d . . . . .
H8A H 0.705361 0.522362 0.929720 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.622180 0.456160 0.824892 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7710(4) 0.6502(3) 0.8825(3) 0.0144(9) Uani 1 1 d . . . . .
H9 H 0.827783 0.631863 0.923014 0.017 Uiso 1 1 calc R U . . .
C10 C 0.8163(4) 0.7263(3) 0.8598(3) 0.0166(10) Uani 1 1 d . . . . .
C11 C 0.9399(4) 0.7639(3) 0.9011(3) 0.0162(10) Uani 1 1 d . . . . .
H11 H 0.984144 0.740949 0.943868 0.019 Uiso 1 1 calc R U . . .
C12 C 0.9988(4) 0.8324(3) 0.8818(3) 0.0157(10) Uani 1 1 d . . . . .
C13 C 0.9288(4) 0.8598(3) 0.8147(3) 0.0152(10) Uani 1 1 d . . . . .
H13 H 0.967839 0.904010 0.797557 0.018 Uiso 1 1 calc R U . . .
C14 C 0.8070(4) 0.8270(3) 0.7717(3) 0.0148(9) Uani 1 1 d . . . . .
C15 C 0.7476(4) 0.7618(3) 0.7982(3) 0.0150(9) Uani 1 1 d . . . . .
C16 C 1.1315(4) 0.8788(3) 0.9291(3) 0.0179(10) Uani 1 1 d . . . . .
C17 C 1.1908(4) 0.8385(4) 0.9985(3) 0.0243(11) Uani 1 1 d . . . . .
H17A H 1.274073 0.873128 1.030378 0.036 Uiso 1 1 calc R U . . .
H17B H 1.185931 0.767181 0.966307 0.036 Uiso 1 1 calc R U . . .
H17C H 1.150641 0.849200 1.043617 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1922(4) 0.8571(3) 0.8558(3) 0.0224(11) Uani 1 1 d . . . . .
H18A H 1.276161 0.889895 0.885918 0.034 Uiso 1 1 calc R U . . .
H18B H 1.154289 0.882340 0.810575 0.034 Uiso 1 1 calc R U . . .
H18C H 1.184602 0.785198 0.824621 0.034 Uiso 1 1 calc R U . . .
C19 C 1.1490(4) 0.9918(3) 0.9811(3) 0.0226(11) Uani 1 1 d . . . . .
H19A H 1.233648 1.022274 1.007726 0.034 Uiso 1 1 calc R U . . .
H19B H 1.115568 1.005867 1.030385 0.034 Uiso 1 1 calc R U . . .
H19C H 1.108841 1.019166 0.938248 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7393(4) 0.8595(3) 0.6971(3) 0.0207(11) Uani 1 1 d . . . . .
C21 C 0.6708(5) 0.7679(4) 0.6080(3) 0.0290(12) Uani 1 1 d . . . . .
H21A H 0.622099 0.788593 0.562649 0.044 Uiso 1 1 calc R U . . .
H21B H 0.619858 0.723960 0.620702 0.044 Uiso 1 1 calc R U . . .
H21C H 0.726719 0.732278 0.583504 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6542(5) 0.9225(4) 0.7288(4) 0.0331(13) Uani 1 1 d . . . . .
H22A H 0.628703 0.957107 0.689067 0.050 Uiso 1 1 calc R U . . .
H22B H 0.694137 0.971328 0.792583 0.050 Uiso 1 1 calc R U . . .
H22C H 0.585084 0.879557 0.725104 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8215(5) 0.9217(4) 0.6735(4) 0.0381(15) Uani 1 1 d . . . . .
H23A H 0.774787 0.937027 0.623386 0.057 Uiso 1 1 calc R U . . .
H23B H 0.879104 0.884245 0.654169 0.057 Uiso 1 1 calc R U . . .
H23C H 0.863172 0.983685 0.727939 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1402(4) 0.4377(3) 0.5493(3) 0.0188(10) Uani 1 1 d . . . . .
C25 C 0.0448(4) 0.3614(4) 0.4844(3) 0.0257(12) Uani 1 1 d . . . . .
H25 H -0.001363 0.323608 0.503108 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0179(4) 0.3410(4) 0.3917(3) 0.0296(12) Uani 1 1 d . . . . .
H26 H -0.046604 0.288318 0.347155 0.036 Uiso 1 1 calc R U . . .
C27 C 0.0826(5) 0.3955(4) 0.3628(3) 0.0287(12) Uani 1 1 d . . . . .
H27 H 0.061908 0.380629 0.299083 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1777(4) 0.4719(4) 0.4266(3) 0.0248(11) Uani 1 1 d . . . . .
H28 H 0.222844 0.509392 0.406994 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2066(4) 0.4934(3) 0.5205(3) 0.0177(10) Uani 1 1 d . . . . .
C30 C 0.4808(4) 0.4844(3) 0.5935(3) 0.0183(10) Uani 1 1 d . . . . .
H30A H 0.543975 0.529023 0.590885 0.022 Uiso 1 1 calc R U . . .
H30B H 0.423300 0.446810 0.530290 0.022 Uiso 1 1 calc R U . . .
C31 C 0.5339(4) 0.4129(3) 0.6302(3) 0.0178(10) Uani 1 1 d . . . . .
H31A H 0.558568 0.363724 0.583240 0.021 Uiso 1 1 calc R U . . .
H31B H 0.604847 0.449776 0.685881 0.021 Uiso 1 1 calc R U . . .
C32 C 0.4319(4) 0.2667(3) 0.6287(3) 0.0208(11) Uani 1 1 d . . . . .
H32 H 0.479511 0.234764 0.595161 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3539(4) 0.2035(3) 0.6453(3) 0.0183(10) Uani 1 1 d . . . . .
C34 C 0.3534(4) 0.1009(3) 0.6052(3) 0.0216(11) Uani 1 1 d . . . . .
H34 H 0.402397 0.078970 0.569497 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2839(4) 0.0329(3) 0.6167(3) 0.0231(11) Uani 1 1 d . . . . .
C36 C 0.2214(4) 0.0691(3) 0.6760(3) 0.0223(11) Uani 1 1 d . . . . .
H36 H 0.176182 0.022232 0.686854 0.027 Uiso 1 1 calc R U . . .
C37 C 0.2203(4) 0.1676(3) 0.7198(3) 0.0197(10) Uani 1 1 d . . . . .
C38 C 0.2824(4) 0.2381(3) 0.6993(3) 0.0182(10) Uani 1 1 d . . . . .
C39 C 0.2736(5) -0.0803(4) 0.5685(4) 0.0351(14) Uani 1 1 d . . . . .
C40 C 0.1457(6) -0.1273(4) 0.5048(5) 0.062(2) Uani 1 1 d . . . . .
H40A H 0.136549 -0.199425 0.474037 0.093 Uiso 1 1 calc R U . . .
H40B H 0.125165 -0.100084 0.458473 0.093 Uiso 1 1 calc R U . . .
H40C H 0.093200 -0.112611 0.540992 0.093 Uiso 1 1 calc R U . . .
C41 C 0.3584(6) -0.1055(4) 0.5141(4) 0.0513(18) Uani 1 1 d . . . . .
H41A H 0.353079 -0.177452 0.488419 0.077 Uiso 1 1 calc R U . . .
H41B H 0.439615 -0.071359 0.555320 0.077 Uiso 1 1 calc R U . . .
H41C H 0.336664 -0.083820 0.463956 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3046(6) -0.1242(4) 0.6411(4) 0.0471(17) Uani 1 1 d . . . . .
H42A H 0.299432 -0.195785 0.610166 0.071 Uiso 1 1 calc R U . . .
H42B H 0.248791 -0.112995 0.674574 0.071 Uiso 1 1 calc R U . . .
H42C H 0.385195 -0.091777 0.684619 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1535(4) 0.2018(3) 0.7884(3) 0.0245(11) Uani 1 1 d . . . . .
C44 C 0.1166(5) 0.1178(4) 0.8149(4) 0.0430(15) Uani 1 1 d . . . . .
H44A H 0.084227 0.144024 0.864464 0.065 Uiso 1 1 calc R U . . .
H44B H 0.185733 0.091609 0.835846 0.065 Uiso 1 1 calc R U . . .
H44C H 0.056237 0.064386 0.761069 0.065 Uiso 1 1 calc R U . . .
C45 C 0.2330(5) 0.2860(4) 0.8795(3) 0.0304(13) Uani 1 1 d . . . . .
H45A H 0.188724 0.305538 0.921875 0.046 Uiso 1 1 calc R U . . .
H45B H 0.259029 0.343168 0.868318 0.046 Uiso 1 1 calc R U . . .
H45C H 0.302175 0.263458 0.906793 0.046 Uiso 1 1 calc R U . . .
C46 C 0.0399(5) 0.2326(5) 0.7475(4) 0.0476(16) Uani 1 1 d . . . . .
H46A H -0.000155 0.253530 0.792716 0.071 Uiso 1 1 calc R U . . .
H46B H -0.012654 0.176089 0.691717 0.071 Uiso 1 1 calc R U . . .
H46C H 0.059954 0.287858 0.731945 0.071 Uiso 1 1 calc R U . . .
O9 O -0.1550(5) 0.3697(4) 0.8109(4) 0.0511(12) Uani 0.75 1 d D U P . .
C47A C 0.0065(7) 0.5086(6) 0.8501(5) 0.073(2) Uani 0.5 1 d D U P A 1
H47A H 0.032731 0.553202 0.825054 0.110 Uiso 0.5 1 calc R U P A 1
H47B H -0.005469 0.547933 0.907752 0.110 Uiso 0.5 1 calc R U P A 1
H47C H 0.066687 0.470522 0.862107 0.110 Uiso 0.5 1 calc R U P A 1
C48A C -0.111(2) 0.437(2) 0.780(2) 0.0510(14) Uani 0.5 1 d D U P A 1
H48A H -0.170400 0.476012 0.767315 0.061 Uiso 0.5 1 calc R U P A 1
H48B H -0.098290 0.398650 0.721700 0.061 Uiso 0.5 1 calc R U P A 1
C49A C -0.2382(11) 0.2919(9) 0.7389(9) 0.0515(13) Uani 0.5 1 d D U P A 1
H49A H -0.203952 0.258234 0.691357 0.062 Uiso 0.5 1 calc R U P A 1
H49B H -0.305922 0.316528 0.710772 0.062 Uiso 0.5 1 calc R U P A 1
C50A C -0.2802(8) 0.2192(6) 0.7737(6) 0.0516(13) Uani 0.5 1 d D U P A 1
H50A H -0.254239 0.157190 0.748457 0.077 Uiso 0.5 1 calc R U P A 1
H50B H -0.366723 0.205528 0.754080 0.077 Uiso 0.5 1 calc R U P A 1
H50C H -0.246656 0.248050 0.841172 0.077 Uiso 0.5 1 calc R U P A 1
C47B C 0.0065(7) 0.5086(6) 0.8501(5) 0.073(2) Uani 0.25 1 d D U P A 2
H47D H 0.067403 0.559603 0.905451 0.110 Uiso 0.25 1 calc R U P A 2
H47E H 0.044204 0.467033 0.809605 0.110 Uiso 0.25 1 calc R U P A 2
H47F H -0.045348 0.540719 0.817566 0.110 Uiso 0.25 1 calc R U P A 2
C48B C -0.065(2) 0.4458(17) 0.8770(15) 0.0510(14) Uani 0.25 1 d D U P A 2
H48C H -0.009286 0.417199 0.912230 0.061 Uiso 0.25 1 calc R U P A 2
H48D H -0.098311 0.490452 0.920143 0.061 Uiso 0.25 1 calc R U P A 2
C49B C -0.186(2) 0.3101(15) 0.8560(14) 0.0511(13) Uani 0.25 1 d D U P A 2
H49C H -0.219963 0.346869 0.902692 0.061 Uiso 0.25 1 calc R U P A 2
H49D H -0.116172 0.288686 0.885899 0.061 Uiso 0.25 1 calc R U P A 2
C50B C -0.2802(8) 0.2192(6) 0.7737(6) 0.0516(13) Uani 0.25 1 d D U P A 2
H50D H -0.334451 0.242946 0.733754 0.077 Uiso 0.25 1 calc R U P A 2
H50E H -0.324882 0.184069 0.797851 0.077 Uiso 0.25 1 calc R U P A 2
H50F H -0.240113 0.173942 0.738265 0.077 Uiso 0.25 1 calc R U P A 2
C47C C 0.0065(7) 0.5086(6) 0.8501(5) 0.073(2) Uani 0.25 1 d . U P A 3
H47G H 0.026514 0.569926 0.841925 0.088 Uiso 0.25 1 calc R U P A 3
H47H H 0.063612 0.467746 0.833334 0.088 Uiso 0.25 1 calc R U P A 3
Cl1 Cl 0.0387(6) 0.5454(6) 0.9690(5) 0.064(2) Uani 0.25 1 d . . P A 3
Cl2 Cl -0.1183(12) 0.4503(10) 0.7746(10) 0.056(2) Uani 0.25 1 d . U P A 3
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N3 Zn1 O3 92.12(14) . . ?
N3 Zn1 N6 120.09(15) . . ?
O3 Zn1 N6 104.33(13) . . ?
N3 Zn1 N1 122.05(15) . . ?
O3 Zn1 N1 89.23(13) . . ?
N6 Zn1 N1 115.48(14) . . ?
N3 Zn1 N4 78.65(14) . . ?
O3 Zn1 N4 165.93(12) . . ?
N6 Zn1 N4 89.55(13) . . ?
N1 Zn1 N4 86.80(12) . . ?
N3 Zn1 Zn2 96.21(11) . . ?
O3 Zn1 Zn2 151.80(9) . . ?
N6 Zn1 Zn2 48.60(9) . . ?
N1 Zn1 Zn2 108.63(10) . . ?
N4 Zn1 Zn2 41.40(9) . . ?
O6 Zn2 N5 91.34(14) . . ?
O6 Zn2 N4 104.34(13) . . ?
N5 Zn2 N4 116.36(15) . . ?
O6 Zn2 N2 88.75(14) . . ?
N5 Zn2 N2 126.34(15) . . ?
N4 Zn2 N2 115.47(14) . . ?
O6 Zn2 N6 164.56(13) . . ?
N5 Zn2 N6 79.21(14) . . ?
N4 Zn2 N6 90.85(13) . . ?
N2 Zn2 N6 87.14(13) . . ?
O6 Zn2 Zn1 152.72(10) . . ?
N5 Zn2 Zn1 94.12(11) . . ?
N4 Zn2 Zn1 49.69(10) . . ?
N2 Zn2 Zn1 109.03(10) . . ?
N6 Zn2 Zn1 41.62(9) . . ?
O4 S1 O5 117.57(19) . . ?
O4 S1 N4 112.68(18) . . ?
O5 S1 N4 106.90(18) . . ?
O4 S1 C6 106.52(19) . . ?
O5 S1 C6 106.60(19) . . ?
N4 S1 C6 105.8(2) . . ?
O8 S2 O7 118.59(19) . . ?
O8 S2 N6 111.95(19) . . ?
O7 S2 N6 106.59(18) . . ?
O8 S2 C29 106.4(2) . . ?
O7 S2 C29 106.5(2) . . ?
N6 S2 C29 105.9(2) . . ?
N1 O1 H1O 109.5 . . ?
N2 O2 H2O 109.5 . . ?
C15 O3 Zn1 128.8(3) . . ?
C38 O6 Zn2 128.7(3) . . ?
O1 N1 C1 110.2(3) . . ?
O1 N1 Zn1 108.5(2) . . ?
C1 N1 Zn1 117.2(3) . . ?
O1 N1 H1A 106.8 . . ?
C1 N1 H1A 106.8 . . ?
Zn1 N1 H1A 106.8 . . ?
O2 N2 C24 109.9(3) . . ?
O2 N2 Zn2 109.1(3) . . ?
C24 N2 Zn2 117.8(3) . . ?
O2 N2 H2A 106.5 . . ?
C24 N2 H2A 106.5 . . ?
Zn2 N2 H2A 106.5 . . ?
C9 N3 C8 119.1(4) . . ?
C9 N3 Zn1 123.4(3) . . ?
C8 N3 Zn1 117.5(3) . . ?
C7 N4 S1 111.1(3) . . ?
C7 N4 Zn2 118.4(3) . . ?
S1 N4 Zn2 114.0(2) . . ?
C7 N4 Zn1 106.9(2) . . ?
S1 N4 Zn1 115.67(18) . . ?
Zn2 N4 Zn1 88.91(13) . . ?
C32 N5 C31 119.9(4) . . ?
C32 N5 Zn2 124.0(3) . . ?
C31 N5 Zn2 116.0(3) . . ?
C30 N6 S2 111.7(3) . . ?
C30 N6 Zn1 116.7(3) . . ?
S2 N6 Zn1 113.69(19) . . ?
C30 N6 Zn2 106.8(2) . . ?
S2 N6 Zn2 116.41(19) . . ?
Zn1 N6 Zn2 89.78(13) . . ?
C2 C1 C6 119.3(4) . . ?
C2 C1 N1 121.6(4) . . ?
C6 C1 N1 119.1(4) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 S1 119.2(3) . . ?
C1 C6 S1 120.5(3) . . ?
N4 C7 C8 111.1(3) . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7AB 109.4 . . ?
C8 C7 H7AB 109.4 . . ?
H7A C7 H7AB 108.0 . . ?
N3 C8 C7 110.0(3) . . ?
N3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
N3 C8 H8AB 109.7 . . ?
C7 C8 H8AB 109.7 . . ?
H8A C8 H8AB 108.2 . . ?
N3 C9 C10 128.1(4) . . ?
N3 C9 H9 116.0 . . ?
C10 C9 H9 116.0 . . ?
C11 C10 C15 119.8(4) . . ?
C11 C10 C9 115.2(4) . . ?
C15 C10 C9 125.0(4) . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 115.7(4) . . ?
C11 C12 C16 124.1(4) . . ?
C13 C12 C16 120.2(4) . . ?
C14 C13 C12 125.0(4) . . ?
C14 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
C13 C14 C15 117.8(4) . . ?
C13 C14 C20 120.8(4) . . ?
C15 C14 C20 121.4(4) . . ?
O3 C15 C10 121.4(4) . . ?
O3 C15 C14 120.0(4) . . ?
C10 C15 C14 118.6(4) . . ?
C17 C16 C12 111.8(4) . . ?
C17 C16 C19 107.9(4) . . ?
C12 C16 C19 109.2(4) . . ?
C17 C16 C18 108.9(4) . . ?
C12 C16 C18 109.7(4) . . ?
C19 C16 C18 109.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 106.9(4) . . ?
C22 C20 C21 109.8(4) . . ?
C23 C20 C21 106.8(4) . . ?
C22 C20 C14 110.9(4) . . ?
C23 C20 C14 112.6(4) . . ?
C21 C20 C14 109.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 119.7(4) . . ?
C25 C24 N2 121.5(4) . . ?
C29 C24 N2 118.9(4) . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 120.3(4) . . ?
C24 C29 S2 120.5(3) . . ?
C28 C29 S2 119.2(4) . . ?
N6 C30 C31 110.1(3) . . ?
N6 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N6 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
N5 C31 C30 109.9(4) . . ?
N5 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
N5 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N5 C32 C33 128.6(4) . . ?
N5 C32 H32 115.7 . . ?
C33 C32 H32 115.7 . . ?
C38 C33 C34 120.4(4) . . ?
C38 C33 C32 124.0(4) . . ?
C34 C33 C32 115.5(4) . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 117.3(4) . . ?
C34 C35 C39 123.0(5) . . ?
C36 C35 C39 119.7(4) . . ?
C37 C36 C35 124.7(5) . . ?
C37 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
C36 C37 C38 117.9(4) . . ?
C36 C37 C43 121.3(4) . . ?
C38 C37 C43 120.8(4) . . ?
O6 C38 C33 122.4(4) . . ?
O6 C38 C37 119.9(4) . . ?
C33 C38 C37 117.7(4) . . ?
C40 C39 C41 110.6(5) . . ?
C40 C39 C35 107.9(5) . . ?
C41 C39 C35 112.2(4) . . ?
C40 C39 C42 108.8(5) . . ?
C41 C39 C42 107.4(5) . . ?
C35 C39 C42 109.9(4) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 110.6(4) . . ?
C45 C43 C44 104.7(4) . . ?
C46 C43 C44 106.9(4) . . ?
C45 C43 C37 111.3(4) . . ?
C46 C43 C37 111.8(4) . . ?
C44 C43 C37 111.3(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49A O9 C48A 110.6(12) . . ?
C48B O9 C49B 105.7(13) . . ?
C48A C47A H47A 109.5 . . ?
C48A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C48A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
O9 C48A C47A 113.2(16) . . ?
O9 C48A H48A 108.9 . . ?
C47A C48A H48A 108.9 . . ?
O9 C48A H48B 108.9 . . ?
C47A C48A H48B 108.9 . . ?
H48A C48A H48B 107.8 . . ?
O9 C49A C50A 109.2(9) . . ?
O9 C49A H49A 109.8 . . ?
C50A C49A H49A 109.8 . . ?
O9 C49A H49B 109.8 . . ?
C50A C49A H49B 109.8 . . ?
H49A C49A H49B 108.3 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48B C47B H47D 109.5 . . ?
C48B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C48B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
O9 C48B C47B 119.8(16) . . ?
O9 C48B H48C 107.4 . . ?
C47B C48B H48C 107.4 . . ?
O9 C48B H48D 107.4 . . ?
C47B C48B H48D 107.4 . . ?
H48C C48B H48D 106.9 . . ?
O9 C49B C50B 102.4(12) . . ?
O9 C49B H49C 111.3 . . ?
C50B C49B H49C 111.3 . . ?
O9 C49B H49D 111.3 . . ?
C50B C49B H49D 111.3 . . ?
H49C C49B H49D 109.2 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
Cl2 C47C Cl1 124.3(8) . . ?
Cl2 C47C H47G 106.3 . . ?
Cl1 C47C H47G 106.3 . . ?
Cl2 C47C H47H 106.3 . . ?
Cl1 C47C H47H 106.3 . . ?
H47G C47C H47H 106.4 . . ?
C47C Cl1 Cl1 124.1(7) . 2_567 ?
C47C Cl2 O9 101.2(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.991(4) . ?
Zn1 O3 1.991(3) . ?
Zn1 N6 2.047(4) . ?
Zn1 N1 2.143(4) . ?
Zn1 N4 2.351(4) . ?
Zn1 Zn2 3.0824(8) . ?
Zn2 O6 1.992(3) . ?
Zn2 N5 2.004(4) . ?
Zn2 N4 2.039(4) . ?
Zn2 N2 2.142(4) . ?
Zn2 N6 2.312(3) . ?
S1 O4 1.435(3) . ?
S1 O5 1.452(3) . ?
S1 N4 1.604(4) . ?
S1 C6 1.774(4) . ?
S2 O8 1.436(3) . ?
S2 O7 1.445(3) . ?
S2 N6 1.615(4) . ?
S2 C29 1.769(5) . ?
O1 N1 1.420(4) . ?
O1 H1O 0.8400 . ?
O2 N2 1.423(5) . ?
O2 H2O 0.8400 . ?
O3 C15 1.322(5) . ?
O6 C38 1.324(5) . ?
N1 C1 1.442(5) . ?
N1 H1A 1.0000 . ?
N2 C24 1.449(6) . ?
N2 H2A 1.0000 . ?
N3 C9 1.298(5) . ?
N3 C8 1.473(5) . ?
N4 C7 1.487(5) . ?
N5 C32 1.287(6) . ?
N5 C31 1.476(5) . ?
N6 C30 1.496(5) . ?
C1 C2 1.386(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.526(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.433(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(6) . ?
C10 C15 1.417(6) . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(6) . ?
C12 C16 1.533(6) . ?
C13 C14 1.389(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(6) . ?
C14 C20 1.542(6) . ?
C16 C17 1.525(6) . ?
C16 C19 1.536(6) . ?
C16 C18 1.548(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.522(7) . ?
C20 C23 1.528(6) . ?
C20 C21 1.529(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.390(6) . ?
C24 C29 1.402(6) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(6) . ?
C28 H28 0.9500 . ?
C30 C31 1.511(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.429(6) . ?
C32 H32 0.9500 . ?
C33 C38 1.414(6) . ?
C33 C34 1.417(6) . ?
C34 C35 1.362(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(7) . ?
C35 C39 1.545(7) . ?
C36 C37 1.374(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.434(6) . ?
C37 C43 1.544(7) . ?
C39 C40 1.525(8) . ?
C39 C41 1.536(8) . ?
C39 C42 1.550(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.529(7) . ?
C43 C46 1.536(7) . ?
C43 C44 1.543(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O9 C48B 1.36(2) . ?
O9 C49A 1.365(13) . ?
O9 C48A 1.41(2) . ?
O9 C49B 1.445(17) . ?
O9 Cl2 1.613(15) . ?
C47A C48A 1.54(2) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.518(13) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C47B C48B 1.49(2) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.570(18) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C47C Cl2 1.576(16) . ?
C47C Cl1 1.757(10) . ?
C47C H47G 0.9900 . ?
C47C H47H 0.9900 . ?
Cl1 Cl1 2.269(15) 2_567 ?
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
_geom_hbond_publ_flag
O1 H1O O3 0.84 1.95 2.666(5) 142.5 . yes
O2 H2O O6 0.84 1.98 2.671(5) 138.5 . yes
N1 H1A O5 1.00 2.25 2.914(5) 122.9 . yes
N1 H1A O7 1.00 2.21 2.873(5) 122.6 . yes
N2 H2A O5 1.00 2.18 2.855(5) 123.1 . yes
N2 H2A O7 1.00 2.25 2.915(5) 122.5 . yes
