#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/80/2008097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008097
loop_
_publ_author_name
' Nakai, Hiroshi '
'Kobayashi, Shinobu'
'Ozaki, Mamoru'
'Hayase, Yoshio'
'Takeda, Reiji'
_publ_section_title
;
 Micacocidin A
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               56
_journal_paper_doi               10.1107/S0108270198010920
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Zn(C27 H37 N3 O4 S3 )]'
_chemical_formula_sum            'C27 H37 N3 O4 S3 Zn'
_chemical_formula_weight         629.17
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                115.26(4)
_cell_angle_beta                 93.17(4)
_cell_angle_gamma                86.49(3)
_cell_formula_units_Z            2
_cell_length_a                   12.146(3)
_cell_length_b                   12.682(6)
_cell_length_c                   10.842(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      20.2
_cell_volume                     1506.7(15)
_computing_cell_refinement
;
 MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1991)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1992)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement
;
TEXSAN
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1990) and DIRDIF92 (Beurskens et al, 1992)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.127
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11132
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        1.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             660.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details ' Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     683
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00164|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                3266
_reflns_number_total             11132
_reflns_threshold_expression     'I > 2σ (I)'
_cod_data_source_file            oa1049.cif
_cod_data_source_block           oa1049
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1506.0(10)
_cod_original_sg_symbol_H-M      'P 1        '
_cod_original_formula_sum        'C27 H37 N3 O4 S3 Zn '
_cod_database_code               2008097
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
loop_
_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_occupancy
_atom_site_type_symbol
ZnA -0.013 0.999 0.015 0.0407(3) Uani 1.00 Zn
ZnB -0.07180(10) 0.53070(10) -0.22290(10) 0.0407(3) Uani 1.00 Zn
S1A -0.1243(3) 0.9156(2) 0.3576(3) 0.0596(8) Uani 1.00 S
S1B 0.0395(3) 0.6124(2) 0.2154(3) 0.0631(8) Uani 1.00 S
S2A 0.2797(2) 0.9454(3) 0.2896(3) 0.0777(10) Uani 1.00 S
S2B -0.3648(3) 0.5857(3) 0.0687(3) 0.0790(10) Uani 1.00 S
S3A 0.1904(3) 1.0889(3) -0.2670(3) 0.0770(10) Uani 1.00 S
S3B -0.2764(3) 0.4433(3) -0.6206(3) 0.0712(9) Uani 1.00 S
O1A -0.1608(5) 0.9264(5) -0.0529(6) 0.040(2) Uani 1.00 O
O1B 0.0756(5) 0.6051(5) -0.2012(6) 0.043(2) Uani 1.00 O
O2A 0.0825(5) 0.8280(5) -0.0818(7) 0.050(2) Uani 1.00 O
O2B -0.1670(5) 0.7007(5) -0.1618(6) 0.046(2) Uani 1.00 O
O3A -0.0701(9) 1.3205(6) 0.0295(8) 0.104(3) Uani 1.00 O
O3B -0.0154(9) 0.2081(6) -0.5235(7) 0.108(3) Uani 1.00 O
O4A -0.0559(6) 1.1699(5) 0.0817(6) 0.054(2) Uani 1.00 O
O4B -0.0282(6) 0.3581(5) -0.3226(6) 0.055(2) Uani 1.00 O
N1A -0.0412(6) 0.9732(6) 0.1835(7) 0.045(2) Uani 1.00 N
N1B -0.0439(6) 0.5561(6) -0.0263(7) 0.044(2) Uani 1.00 N
N2A 0.1660(6) 1.0185(6) 0.1232(7) 0.047(2) Uani 1.00 N
N2B -0.2512(6) 0.5120(6) -0.1585(7) 0.048(2) Uani 1.00 N
N3A 0.0525(6) 1.0344(5) -0.1345(7) 0.041(2) Uani 1.00 N
N3B -0.1394(6) 0.4961(6) -0.4149(7) 0.038(2) Uani 1.00 N
C1A -0.2447(7) 0.9721(7) 0.0312(9) 0.045(2) Uani 1.00 C
C1B 0.1600(7) 0.5585(7) -0.1518(9) 0.043(2) Uani 1.00 C
C2A -0.3450(9) 0.9974(9) -0.0260(10) 0.057(3) Uani 1.00 C
C2B 0.2598(9) 0.5372(9) -0.2180(10) 0.055(3) Uani 1.00 C
C3A -0.4355(9) 1.0440(10) 0.0540(10) 0.079(3) Uani 1.00 C
C3B 0.3545(9) 0.4990(10) -0.1690(10) 0.079(4) Uani 1.00 C
C4A -0.4297(9) 1.0650(10) 0.1900(10) 0.077(3) Uani 1.00 C
C4B 0.3490(9) 0.4730(10) -0.0550(10) 0.077(4) Uani 1.00 C
C5A -0.3352(9) 1.0396(8) 0.2497(10) 0.058(2) Uani 1.00 C
C5B 0.2511(9) 0.4896(8) 0.0100(10) 0.060(3) Uani 1.00 C
C6A -0.2395(7) 0.9928(7) 0.1684(9) 0.047(2) Uani 1.00 C
C6B 0.1562(8) 0.5356(7) -0.0339(9) 0.047(2) Uani 1.00 C
C7A -0.3388(9) 1.0778(9) 0.4040(10) 0.069(3) Uani 1.00 C
C7B 0.2529(9) 0.4497(8) 0.1260(10) 0.063(3) Uani 1.00 C
C8A -0.3970(10) 0.9900(10) 0.4360(10) 0.080(4) Uani 1.00 C
C8B 0.3110(10) 0.5374(9) 0.2560(10) 0.079(4) Uani 1.00 C
C9A -0.4100(10) 1.0300(10) 0.5910(10) 0.097(5) Uani 1.00 C
C9B 0.3220(10) 0.4970(10) 0.3700(10) 0.080(4) Uani 1.00 C
C10A -0.4950(10) 1.1300(10) 0.649(2) 0.110(5) Uani 1.00 C
C10B 0.4000(10) 0.3940(10) 0.3380(10) 0.091(4) Uani 1.00 C
C11A -0.504(2) 1.168(2) 0.799(2) 0.142(7) Uani 1.00 C
C11B 0.4110(10) 0.3550(10) 0.4570(10) 0.113(6) Uani 1.00 C
C12A -0.1332(8) 0.9682(7) 0.2289(9) 0.045(2) Uani 1.00 C
C12B 0.0479(8) 0.5622(7) 0.0364(9) 0.046(2) Uani 1.00 C
C13A 0.0228(9) 0.9356(7) 0.3751(9) 0.055(2) Uani 1.00 C
C13B -0.1062(9) 0.5940(8) 0.1946(9) 0.057(2) Uani 1.00 C
C14A 0.0552(8) 0.9315(7) 0.2396(9) 0.047(2) Uani 1.00 C
C14B -0.1396(8) 0.5997(7) 0.0599(9) 0.046(2) Uani 1.00 C
C15A 0.1511(9) 1.0076(9) 0.2500(10) 0.051(2) Uani 1.00 C
C15B -0.2351(9) 0.5252(8) -0.0140(10) 0.050(2) Uani 1.00 C
C16A 0.2889(9) 0.8516(9) 0.1100(10) 0.072(3) Uani 1.00 C
C16B -0.3741(10) 0.6770(9) -0.0210(10) 0.079(3) Uani 1.00 C
C17A 0.2455(8) 0.9245(8) 0.0360(10) 0.053(3) Uani 1.00 C
C17B -0.3314(8) 0.6050(8) -0.1640(10) 0.053(3) Uani 1.00 C
C18A 0.2068(9) 1.1363(8) 0.1550(10) 0.066(3) Uani 1.00 C
C18B -0.2929(9) 0.3952(8) -0.2490(10) 0.071(3) Uani 1.00 C
C19A 0.1919(7) 0.8479(7) -0.1045(9) 0.047(2) Uani 1.00 C
C19B -0.2765(7) 0.6839(7) -0.2168(10) 0.049(2) Uani 1.00 C
C20A 0.1996(8) 0.8811(8) -0.2248(10) 0.056(2) Uani 1.00 C
C20B -0.2836(8) 0.6499(8) -0.3730(10) 0.059(2) Uani 1.00 C
C21A 0.3229(10) 0.8790(10) -0.2590(10) 0.083(4) Uani 1.00 C
C21B -0.4053(10) 0.6530(10) -0.4170(10) 0.088(4) Uani 1.00 C
C22A 0.1404(9) 0.7916(8) -0.3505(10) 0.065(3) Uani 1.00 C
C22B -0.2232(10) 0.7410(9) -0.3990(10) 0.071(4) Uani 1.00 C
C23A 0.1415(9) 0.9989(9) -0.1980(10) 0.060(3) Uani 1.00 C
C23B -0.2267(9) 0.5326(8) -0.4550(10) 0.048(2) Uani 1.00 C
C24A 0.0890(10) 1.2035(8) -0.1740(10) 0.065(3) Uani 1.00 C
C24B -0.1728(9) 0.3283(8) -0.6299(9) 0.062(3) Uani 1.00 C
C25A 0.0005(9) 1.1425(7) -0.1364(9) 0.053(2) Uani 1.00 C
C25B -0.0870(8) 0.3875(7) -0.5209(9) 0.052(2) Uani 1.00 C
C26A -0.0936(10) 1.1070(9) -0.2420(10) 0.071(3) Uani 1.00 C
C26B 0.0102(9) 0.4227(9) -0.5780(10) 0.071(4) Uani 1.00 C
C27A -0.0459(9) 1.2176(8) 0.0045(9) 0.058(3) Uani 1.00 C
C27B -0.0421(9) 0.3122(8) -0.4508(9) 0.054(2) Uani 1.00 C
H1 0.056 0.769 -0.136 0.038 Uiso 1.00 H
H2 -0.146 0.765 -0.159 0.036 Uiso 1.00 H
H3 -0.350 0.982 -0.120 0.068 Uiso 1.00 H
H4 -0.502 1.062 0.016 0.094 Uiso 1.00 H
H5 -0.493 1.097 0.244 0.093 Uiso 1.00 H
H6 -0.265 1.085 0.441 0.083 Uiso 1.00 H
H7 -0.377 1.151 0.445 0.083 Uiso 1.00 H
H8 -0.468 0.979 0.393 0.096 Uiso 1.00 H
H9 -0.355 0.918 0.401 0.096 Uiso 1.00 H
H10 -0.432 0.966 0.607 0.116 Uiso 1.00 H
H11 -0.340 1.055 0.637 0.116 Uiso 1.00 H
H12 -0.474 1.194 0.632 0.132 Uiso 1.00 H
H13 -0.565 1.105 0.605 0.132 Uiso 1.00 H
H14 -0.434 1.193 0.843 0.170 Uiso 1.00 H
H15 -0.557 1.231 0.834 0.170 Uiso 1.00 H
H16 -0.525 1.105 0.815 0.170 Uiso 1.00 H
H17 0.039 1.009 0.448 0.066 Uiso 1.00 H
H18 0.061 0.875 0.392 0.066 Uiso 1.00 H
H19 0.073 0.853 0.179 0.056 Uiso 1.00 H
H20 0.138 1.083 0.321 0.061 Uiso 1.00 H
H21 0.363 0.826 0.088 0.087 Uiso 1.00 H
H22 0.245 0.786 0.086 0.087 Uiso 1.00 H
H23 0.306 0.961 0.021 0.064 Uiso 1.00 H
H24 0.276 1.146 0.202 0.079 Uiso 1.00 H
H25 0.215 1.143 0.072 0.079 Uiso 1.00 H
H26 0.155 1.195 0.210 0.079 Uiso 1.00 H
H27 0.230 0.774 -0.133 0.056 Uiso 1.00 H
H28 0.355 0.802 -0.285 0.100 Uiso 1.00 H
H29 0.327 0.900 -0.333 0.100 Uiso 1.00 H
H30 0.362 0.932 -0.181 0.100 Uiso 1.00 H
H31 0.065 0.791 -0.332 0.078 Uiso 1.00 H
H32 0.145 0.811 -0.425 0.078 Uiso 1.00 H
H33 0.174 0.716 -0.373 0.078 Uiso 1.00 H
H34 0.122 1.261 -0.094 0.078 Uiso 1.00 H
H35 0.058 1.239 -0.230 0.078 Uiso 1.00 H
H36 -0.128 1.175 -0.246 0.085 Uiso 1.00 H
H37 -0.066 1.057 -0.329 0.085 Uiso 1.00 H
H38 -0.146 1.067 -0.218 0.085 Uiso 1.00 H
H39 0.263 0.549 -0.299 0.066 Uiso 1.00 H
H40 0.423 0.490 -0.211 0.095 Uiso 1.00 H
H41 0.413 0.443 -0.023 0.092 Uiso 1.00 H
H42 0.179 0.443 0.146 0.076 Uiso 1.00 H
H43 0.291 0.376 0.097 0.076 Uiso 1.00 H
H44 0.383 0.548 0.234 0.095 Uiso 1.00 H
H45 0.270 0.610 0.288 0.095 Uiso 1.00 H
H46 0.348 0.559 0.451 0.097 Uiso 1.00 H
H47 0.251 0.477 0.385 0.097 Uiso 1.00 H
H48 0.373 0.331 0.258 0.109 Uiso 1.00 H
H49 0.470 0.413 0.323 0.109 Uiso 1.00 H
H50 0.341 0.332 0.471 0.135 Uiso 1.00 H
H51 0.463 0.291 0.435 0.135 Uiso 1.00 H
H52 0.434 0.418 0.539 0.135 Uiso 1.00 H
H53 -0.123 0.521 0.191 0.069 Uiso 1.00 H
H54 -0.143 0.655 0.268 0.069 Uiso 1.00 H
H55 -0.157 0.678 0.076 0.056 Uiso 1.00 H
H56 -0.221 0.450 -0.016 0.060 Uiso 1.00 H
H57 -0.449 0.702 -0.026 0.095 Uiso 1.00 H
H58 -0.330 0.743 0.026 0.095 Uiso 1.00 H
H59 -0.392 0.569 -0.224 0.063 Uiso 1.00 H
H60 -0.363 0.387 -0.219 0.085 Uiso 1.00 H
H61 -0.300 0.387 -0.340 0.085 Uiso 1.00 H
H62 -0.243 0.336 -0.245 0.085 Uiso 1.00 H
H63 -0.314 0.758 -0.175 0.059 Uiso 1.00 H
H64 -0.438 0.728 -0.365 0.106 Uiso 1.00 H
H65 -0.411 0.637 -0.511 0.106 Uiso 1.00 H
H66 -0.443 0.596 -0.402 0.106 Uiso 1.00 H
H67 -0.148 0.741 -0.370 0.085 Uiso 1.00 H
H68 -0.227 0.722 -0.494 0.085 Uiso 1.00 H
H69 -0.257 0.816 -0.350 0.085 Uiso 1.00 H
H70 -0.206 0.270 -0.614 0.074 Uiso 1.00 H
H71 -0.141 0.294 -0.717 0.074 Uiso 1.00 H
H72 0.045 0.355 -0.645 0.085 Uiso 1.00 H
H73 -0.016 0.473 -0.618 0.085 Uiso 1.00 H
H74 0.062 0.462 -0.506 0.085 Uiso 1.00 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn 0.284 1.430
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -1 3
-2 -1 2
-2 2 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A ZnA O2A 1_555 1_555 1_555 93.7(2) yes
O1A ZnA O4A 1_555 1_555 1_555 101.2(3) yes
O1A ZnA N1A 1_555 1_555 1_555 84.5(3) yes
O1A ZnA N2A 1_555 1_555 1_555 155.8(2) yes
O1A ZnA N3A 1_555 1_555 1_555 109.1(2) yes
O2A ZnA O4A 1_555 1_555 1_555 160.9(3) yes
O2A ZnA N1A 1_555 1_555 1_555 92.2(3) yes
O2A ZnA N2A 1_555 1_555 1_555 71.1(2) yes
O2A ZnA N3A 1_555 1_555 1_555 84.6(2) yes
O4A ZnA N1A 1_555 1_555 1_555 100.8(3) yes
O4A ZnA N2A 1_555 1_555 1_555 98.1(3) yes
O4A ZNA N3A 1_555 1_555 1_555 79.4(3) yes
N1A ZnA N2A 1_555 1_555 1_555 77.6(3) yes
N1A ZnA N3A 1_555 1_555 1_555 166.2(3) yes
N2A ZnA N3A 1_555 1_555 1_555 88.7(3) yes
O1B ZnB O2B 1_555 1_555 1_555 93.1(2) yes
O1B ZnB O4B 1_555 1_555 1_555 101.5(3) yes
O1B ZnB N1B 1_555 1_555 1_555 84.9(3) yes
O1B ZnB N2B 1_555 1_555 1_555 155.9(2) yes
O1B ZnB N3B 1_555 1_555 1_555 109.1(2) yes
O2B ZnB O4B 1_555 1_555 1_555 161.1(3) yes
O2B ZnB N1B 1_555 1_555 1_555 92.4(3) yes
O2B ZnB N2B 1_555 1_555 1_555 70.8(2) yes
O2B ZnB N3B 1_555 1_555 1_555 84.0(2) yes
O4B ZnB N1B 1_555 1_555 1_555 100.7(3) yes
O4B ZnB N2B 1_555 1_555 1_555 98.4(3) yes
O4B ZnB N3B 1_555 1_555 1_555 79.9(3) yes
N1B ZnB N2B 1_555 1_555 1_555 78.2(3) yes
N1B ZnB N3B 1_555 1_555 1_555 165.7(3) yes
N2B ZnB N3B 1_555 1_555 1_555 87.6(3) yes
C12A S1A C13A 1_555 1_555 1_555 89.7(4) no
C12B S1B C13B 1_555 1_555 1_555 89.5(4) no
C15A S2A C16A 1_555 1_555 1_555 88.0(4) no
C15B S2B C16B 1_555 1_555 1_555 87.8(4) no
C23A S3A C24A 1_555 1_555 1_555 90.5(5) no
C23B S3B C24B 1_555 1_555 1_555 89.9(5) no
ZNA O1A C1A 1_555 1_555 1_555 116.5(5) no
ZNB O1B C1B 1_555 1_555 1_555 115.4(5) no
ZNA O2A C19A 1_555 1_555 1_555 109.7(5) no
ZNA O2A H1 1_555 1_555 1_555 122.6 no
C19A O2A H1 1_555 1_555 1_555 118.0 no
ZNB O2B C19B 1_555 1_555 1_555 111.2(5) no
ZNB O2B H2 1_555 1_555 1_555 128.7 no
C19B O2B H2 1_555 1_555 1_555 108.8 no
ZNA O4A C27A 1_555 1_555 1_555 118.8(6) no
ZNB O4B C27B 1_555 1_555 1_555 116.6(6) no
ZNA N1A C12A 1_555 1_555 1_555 127.5(6) no
ZNA N1A C14A 1_555 1_555 1_555 115.1(6) no
C12A N1A C14A 1_555 1_555 1_555 116.0(8) no
ZNB N1B C12B 1_555 1_555 1_555 127.8(6) no
ZNB N1B C14B 1_555 1_555 1_555 115.1(6) no
C12B N1B C14B 1_555 1_555 1_555 115.4(7) no
ZNA N2A C15A 1_555 1_555 1_555 105.5(6) no
ZNA N2A C17A 1_555 1_555 1_555 111.3(5) no
ZNA N2A C18A 1_555 1_555 1_555 109.6(6) no
C15A N2A C17A 1_555 1_555 1_555 110.0(7) no
C15A N2A C18A 1_555 1_555 1_555 109.8(7) no
C17A N2A C18A 1_555 1_555 1_555 110.5(7) no
ZNB N2B C15B 1_555 1_555 1_555 104.4(5) no
ZNB N2B C17B 1_555 1_555 1_555 111.7(5) no
ZNB N2B C18B 1_555 1_555 1_555 110.2(6) no
C15B N2B C17B 1_555 1_555 1_555 110.4(7) no
C15B N2B C18B 1_555 1_555 1_555 110.7(7) no
C17B N2B C18B 1_555 1_555 1_555 109.4(8) no
ZNA N3A C23A 1_555 1_555 1_555 131.5(7) no
ZNA N3A C25A 1_555 1_555 1_555 110.9(5) no
C23A N3A C25A 1_555 1_555 1_555 115.2(8) no
ZNB N3B C23B 1_555 1_555 1_555 132.6(6) no
ZNB N3B C25B 1_555 1_555 1_555 111.0(5) no
C23B N3B C25B 1_555 1_555 1_555 114.6(7) no
O1A C1A C2A 1_555 1_555 1_555 116.7(8) no
O1A C1A C6A 1_555 1_555 1_555 124.0(8) no
C2A C1A C6A 1_555 1_555 1_555 119.3(9) no
O1B C1B C2B 1_555 1_555 1_555 116.4(8) no
O1B C1B C6B 1_555 1_555 1_555 125.1(8) no
C2B C1B C6B 1_555 1_555 1_555 118.4(9) no
C1A C2A C3A 1_555 1_555 1_555 119.9(9) no
C1A C2A H3 1_555 1_555 1_555 120 no
C3A C2A H3 1_555 1_555 1_555 120 no
C1B C2B C3B 1_555 1_555 1_555 121.0(10) no
C1B C2B H39 1_555 1_555 1_555 119 no
C3B C2B H39 1_555 1_555 1_555 119 no
C2A C3A C4A 1_555 1_555 1_555 120.5(10) no
C2A C3A H4 1_555 1_555 1_555 119 no
C4A C3A H4 1_555 1_555 1_555 119 no
C2B C3B C4B 1_555 1_555 1_555 120.0(10) no
C2B C3B H40 1_555 1_555 1_555 119 no
C4B C3B H40 1_555 1_555 1_555 119 no
C3A C4A C5A 1_555 1_555 1_555 121.9(10) no
C3A C4A H5 1_555 1_555 1_555 119 no
C5A C4A H5 1_555 1_555 1_555 119 no
C3B C4B C5B 1_555 1_555 1_555 120.0(9) no
C3B C4B H41 1_555 1_555 1_555 119 no
C5B C4B H41 1_555 1_555 1_555 119 no
C4A C5A C6A 1_555 1_555 1_555 118.6(9) no
C4A C5A C7A 1_555 1_555 1_555 115.5(9) no
C6A C5A C7A 1_555 1_555 1_555 125.6(9) no
C4B C5B C6B 1_555 1_555 1_555 120.5(10) no
C4B C5B C7B 1_555 1_555 1_555 115.4(9) no
C6B C5B C7B 1_555 1_555 1_555 124.1(10) no
C1A C6A C5A 1_555 1_555 1_555 119.8(9) no
C1A C6A C12A 1_555 1_555 1_555 119.0(8) no
C5A C6A C12A 1_555 1_555 1_555 121.2(8) no
C1B C6B C5B 1_555 1_555 1_555 119.9(9) no
C1B C6B C12B 1_555 1_555 1_555 116.7(8) no
C5B C6B C12B 1_555 1_555 1_555 123.5(9) no
C5A C7A C8A 1_555 1_555 1_555 111.2(9) no
C5A C7A H6 1_555 1_555 1_555 109.0 no
C5A C7A H7 1_555 1_555 1_555 109.0 no
C8A C7A H6 1_555 1_555 1_555 109 no
C8A C7A H7 1_555 1_555 1_555 109.0 no
H6 C7A H7 1_555 1_555 1_555 109 no
C5B C7B C8B 1_555 1_555 1_555 111.2(9) no
C5B C7B H42 1_555 1_555 1_555 109.0 no
C5B C7B H43 1_555 1_555 1_555 109.0 no
C8B C7B H42 1_555 1_555 1_555 109.0 no
C8B C7B H43 1_555 1_555 1_555 109.0 no
H42 C7B H43 1_555 1_555 1_555 109 no
C7A C8A C9A 1_555 1_555 1_555 112.0(10) no
C7A C8A H8 1_555 1_555 1_555 108 no
C7A C8A H9 1_555 1_555 1_555 108 no
C9A C8A H8 1_555 1_555 1_555 108 no
C9A C8A H9 1_555 1_555 1_555 108 no
H8 C8A H9 1_555 1_555 1_555 109 no
C7B C8B C9B 1_555 1_555 1_555 112.9(10) no
C7B C8B H44 1_555 1_555 1_555 108 no
C7B C8B H45 1_555 1_555 1_555 108 no
C9B C8B H44 1_555 1_555 1_555 108 no
C9B C8B H45 1_555 1_555 1_555 108 no
H44 C8B H45 1_555 1_555 1_555 109 no
C8A C9A C10A 1_555 1_555 1_555 111.0(10) no
C8A C9A H10 1_555 1_555 1_555 108 no
C8A C9A H11 1_555 1_555 1_555 108 no
C10A C9A H10 1_555 1_555 1_555 108 no
C10A C9A H11 1_555 1_555 1_555 108 no
H10 C9A H11 1_555 1_555 1_555 109 no
C8B C9B C10B 1_555 1_555 1_555 112.0(10) no
C8B C9B H46 1_555 1_555 1_555 108 no
C8B C9B H47 1_555 1_555 1_555 108 no
C10B C9B H46 1_555 1_555 1_555 108 no
C10B C9B H47 1_555 1_555 1_555 108 no
H46 C9B H47 1_555 1_555 1_555 109 no
C9A C10A C11A 1_555 1_555 1_555 110.0(10) no
C9A C10A H12 1_555 1_555 1_555 109 no
C9A C10A H13 1_555 1_555 1_555 109 no
C11A C10A H12 1_555 1_555 1_555 109 no
C11A C10A H13 1_555 1_555 1_555 109 no
H12 C10A H13 1_555 1_555 1_555 109 no
C9B C10B C11B 1_555 1_555 1_555 111.0(10) no
C9B C10B H48 1_555 1_555 1_555 108 no
C9B C10B H49 1_555 1_555 1_555 108 no
C11B C10B H48 1_555 1_555 1_555 108 no
C11B C10B H49 1_555 1_555 1_555 108 no
H48 C10B H49 1_555 1_555 1_555 109 no
C10A C11A H14 1_555 1_555 1_555 109 no
C10A C11A H15 1_555 1_555 1_555 109 no
C10A C11A H16 1_555 1_555 1_555 109 no
H14 C11A H15 1_555 1_555 1_555 109 no
H14 C11A H16 1_555 1_555 1_555 109 no
H15 C11A H16 1_555 1_555 1_555 109 no
C10B C11B H50 1_555 1_555 1_555 109 no
C10B C11B H51 1_555 1_555 1_555 109 no
C10B C11B H52 1_555 1_555 1_555 109 no
H50 C11B H51 1_555 1_555 1_555 109 no
H50 C11B H52 1_555 1_555 1_555 109 no
H51 C11B H52 1_555 1_555 1_555 109 no
S1A C12A N1A 1_555 1_555 1_555 114.0(7) no
S1A C12A C6A 1_555 1_555 1_555 123.8(7) no
N1A C12A C6A 1_555 1_555 1_555 121.9(8) no
S1B C12B N1B 1_555 1_555 1_555 114.6(7) no
S1B C12B C6B 1_555 1_555 1_555 122.6(7) no
N1B C12B C6B 1_555 1_555 1_555 122.7(8) no
S1A C13A C14A 1_555 1_555 1_555 105.1(6) no
S1A C13A H17 1_555 1_555 1_555 110.6 no
S1A C13A H18 1_555 1_555 1_555 110.6 no
C14A C13A H17 1_555 1_555 1_555 110.5 no
C14A C13A H18 1_555 1_555 1_555 110.6 no
H17 C13A H18 1_555 1_555 1_555 109.5 no
S1B C13B C14B 1_555 1_555 1_555 105.8(6) no
S1B C13B H53 1_555 1_555 1_555 110.4 no
S1B C13B H54 1_555 1_555 1_555 110.4 no
C14B C13B H53 1_555 1_555 1_555 110.4 no
C14B C13B H54 1_555 1_555 1_555 110.4 no
H53 C13B H54 1_555 1_555 1_555 109.5 no
N1A C14A C13A 1_555 1_555 1_555 107.2(7) no
N1A C14A C15A 1_555 1_555 1_555 107.8(7) no
N1A C14A H19 1_555 1_555 1_555 109.1 no
C13A C14A C15A 1_555 1_555 1_555 114.5(8) no
C13A C14A H19 1_555 1_555 1_555 109.1 no
C15A C14A H19 1_555 1_555 1_555 109.1 no
N1B C14B C13B 1_555 1_555 1_555 106.4(7) no
N1B C14B C15B 1_555 1_555 1_555 107.9(7) no
N1B C14B H55 1_555 1_555 1_555 109.6 no
C13B C14B C15B 1_555 1_555 1_555 113.6(8) no
C13B C14B H55 1_555 1_555 1_555 109.6 no
C15B C14B H55 1_555 1_555 1_555 109.6 no
S2A C15A N2A 1_555 1_555 1_555 107.2(7) no
S2A C15A C14A 1_555 1_555 1_555 110.4(7) no
S2A C15A H20 1_555 1_555 1_555 108.9 no
N2A C15A C14A 1_555 1_555 1_555 112.6(8) no
N2A C15A H20 1_555 1_555 1_555 108.8 no
C14A C15A H20 1_555 1_555 1_555 108.9 no
S2B C15B N2B 1_555 1_555 1_555 106.4(7) no
S2B C15B C14B 1_555 1_555 1_555 112.1(7) no
S2B C15B H56 1_555 1_555 1_555 108.6 no
N2B C15B C14B 1_555 1_555 1_555 112.6(8) no
N2B C15B H56 1_555 1_555 1_555 108.6 no
C14B C15B H56 1_555 1_555 1_555 108.6 no
S2A C16A C17A 1_555 1_555 1_555 106.2(7) no
S2A C16A H21 1_555 1_555 1_555 110.3 no
S2A C16A H22 1_555 1_555 1_555 110.3 no
C17A C16A H21 1_555 1_555 1_555 110 no
C17A C16A H22 1_555 1_555 1_555 110.3 no
H21 C16A H22 1_555 1_555 1_555 109.4 no
S2B C16B C17B 1_555 1_555 1_555 108.0(7) no
S2B C16B H57 1_555 1_555 1_555 109.8 no
S2B C16B H58 1_555 1_555 1_555 109.8 no
C17B C16B H57 1_555 1_555 1_555 109 no
C17B C16B H58 1_555 1_555 1_555 109.8 no
H57 C16B H58 1_555 1_555 1_555 109 no
N2A C17A C16A 1_555 1_555 1_555 109.7(8) no
N2A C17A C19A 1_555 1_555 1_555 111.3(7) no
N2A C17A H23 1_555 1_555 1_555 108.1 no
C16A C17A C19A 1_555 1_555 1_555 111.4(8) no
C16A C17A H23 1_555 1_555 1_555 108.1 no
C19A C17A H23 1_555 1_555 1_555 108.1 no
N2B C17B C16B 1_555 1_555 1_555 108.0(8) no
N2B C17B C19B 1_555 1_555 1_555 111.3(7) no
N2B C17B H59 1_555 1_555 1_555 109.0 no
C16B C17B C19B 1_555 1_555 1_555 110.6(8) no
C16B C17B H59 1_555 1_555 1_555 109.0 no
C19B C17B H59 1_555 1_555 1_555 109.0 no
N2A C18A H24 1_555 1_555 1_555 109.5 no
N2A C18A H25 1_555 1_555 1_555 109.5 no
N2A C18A H26 1_555 1_555 1_555 109.5 no
H24 C18A H25 1_555 1_555 1_555 109 no
H24 C18A H26 1_555 1_555 1_555 109.5 no
H25 C18A H26 1_555 1_555 1_555 109 no
N2B C18B H60 1_555 1_555 1_555 109.5 no
N2B C18B H61 1_555 1_555 1_555 109.5 no
N2B C18B H62 1_555 1_555 1_555 109.5 no
H60 C18B H61 1_555 1_555 1_555 109 no
H60 C18B H62 1_555 1_555 1_555 109 no
H61 C18B H62 1_555 1_555 1_555 109 no
O2A C19A C17A 1_555 1_555 1_555 107.5(7) no
O2A C19A C20A 1_555 1_555 1_555 113.4(7) no
O2A C19A H27 1_555 1_555 1_555 104.9 no
C17A C19A C20A 1_555 1_555 1_555 119.8(8) no
C17A C19A H27 1_555 1_555 1_555 104.9 no
C20A C19A H27 1_555 1_555 1_555 104.9 no
O2B C19B C17B 1_555 1_555 1_555 107.8(7) no
O2B C19B C20B 1_555 1_555 1_555 113.0(8) no
O2B C19B H63 1_555 1_555 1_555 105.7 no
C17B C19B C20B 1_555 1_555 1_555 118.0(8) no
C17B C19B H63 1_555 1_555 1_555 105.7 no
C20B C19B H63 1_555 1_555 1_555 105.7 no
C19A C20A C21A 1_555 1_555 1_555 109.8(9) no
C19A C20A C22A 1_555 1_555 1_555 109.2(8) no
C19A C20A C23A 1_555 1_555 1_555 112.6(8) no
C21A C20A C22A 1_555 1_555 1_555 108.1(9) no
C21A C20A C23A 1_555 1_555 1_555 111.3(9) no
C22A C20A C23A 1_555 1_555 1_555 105.7(8) no
C19B C20B C21B 1_555 1_555 1_555 108.5(9) no
C19B C20B C22B 1_555 1_555 1_555 108.1(8) no
C19B C20B C23B 1_555 1_555 1_555 112.5(8) no
C21B C20B C22B 1_555 1_555 1_555 109.0(9) no
C21B C20B C23B 1_555 1_555 1_555 111.9(9) no
C22B C20B C23B 1_555 1_555 1_555 106.7(8) no
C20A C21A H28 1_555 1_555 1_555 109 no
C20A C21A H29 1_555 1_555 1_555 109 no
C20A C21A H30 1_555 1_555 1_555 109.5 no
H28 C21A H29 1_555 1_555 1_555 109 no
H28 C21A H30 1_555 1_555 1_555 109 no
H29 C21A H30 1_555 1_555 1_555 109 no
C20B C21B H64 1_555 1_555 1_555 109 no
C20B C21B H65 1_555 1_555 1_555 109 no
C20B C21B H66 1_555 1_555 1_555 109.5 no
H64 C21B H65 1_555 1_555 1_555 109 no
H64 C21B H66 1_555 1_555 1_555 109 no
H65 C21B H66 1_555 1_555 1_555 109 no
C20A C22A H31 1_555 1_555 1_555 109.5 no
C20A C22A H32 1_555 1_555 1_555 109.5 no
C20A C22A H33 1_555 1_555 1_555 109.5 no
H31 C22A H32 1_555 1_555 1_555 109 no
H31 C22A H33 1_555 1_555 1_555 109 no
H32 C22A H33 1_555 1_555 1_555 109.5 no
C20B C22B H67 1_555 1_555 1_555 109.5 no
C20B C22B H68 1_555 1_555 1_555 109.5 no
C20B C22B H69 1_555 1_555 1_555 109.5 no
H67 C22B H68 1_555 1_555 1_555 109 no
H67 C22B H69 1_555 1_555 1_555 109 no
H68 C22B H69 1_555 1_555 1_555 109 no
S3A C23A N3A 1_555 1_555 1_555 115.7(8) no
S3A C23A C20A 1_555 1_555 1_555 120.9(7) no
N3A C23A C20A 1_555 1_555 1_555 123.3(10) no
S3B C23B N3B 1_555 1_555 1_555 116.1(7) no
S3B C23B C20B 1_555 1_555 1_555 120.2(7) no
N3B C23B C20B 1_555 1_555 1_555 123.5(8) no
S3A C24A C25A 1_555 1_555 1_555 105.4(6) no
S3A C24A H34 1_555 1_555 1_555 110.5 no
S3A C24A H35 1_555 1_555 1_555 110.5 no
C25A C24A H34 1_555 1_555 1_555 110.5 no
C25A C24A H35 1_555 1_555 1_555 110 no
H34 C24A H35 1_555 1_555 1_555 109.5 no
S3B C24B C25B 1_555 1_555 1_555 105.9(6) no
S3B C24B H70 1_555 1_555 1_555 110.4 no
S3B C24B H71 1_555 1_555 1_555 110.4 no
C25B C24B H70 1_555 1_555 1_555 110.4 no
C25B C24B H71 1_555 1_555 1_555 110.4 no
H70 C24B H71 1_555 1_555 1_555 109.5 no
N3A C25A C24A 1_555 1_555 1_555 107.5(8) no
N3A C25A C26A 1_555 1_555 1_555 107.5(7) no
N3A C25A C27A 1_555 1_555 1_555 108.3(7) no
C24A C25A C26A 1_555 1_555 1_555 111.6(8) no
C24A C25A C27A 1_555 1_555 1_555 112.5(8) no
C26A C25A C27A 1_555 1_555 1_555 109.3(9) no
N3B C25B C24B 1_555 1_555 1_555 108.1(8) no
N3B C25B C26B 1_555 1_555 1_555 108.2(7) no
N3B C25B C27B 1_555 1_555 1_555 107.7(7) no
C24B C25B C26B 1_555 1_555 1_555 111.7(9) no
C24B C25B C27B 1_555 1_555 1_555 112.6(8) no
C26B C25B C27B 1_555 1_555 1_555 108.4(8) no
C25A C26A H36 1_555 1_555 1_555 109.5 no
C25A C26A H37 1_555 1_555 1_555 109 no
C25A C26A H38 1_555 1_555 1_555 109.5 no
H36 C26A H37 1_555 1_555 1_555 109 no
H36 C26A H38 1_555 1_555 1_555 109 no
H37 C26A H38 1_555 1_555 1_555 109 no
C25B C26B H72 1_555 1_555 1_555 109.5 no
C25B C26B H73 1_555 1_555 1_555 109.5 no
C25B C26B H74 1_555 1_555 1_555 109.5 no
H72 C26B H73 1_555 1_555 1_555 109 no
H72 C26B H74 1_555 1_555 1_555 109 no
H73 C26B H74 1_555 1_555 1_555 109 no
O3A C27A O4A 1_555 1_555 1_555 126.4(9) no
O3A C27A C25A 1_555 1_555 1_555 116.1(9) no
O4A C27A C25A 1_555 1_555 1_555 117.5(8) no
O3B C27B O4B 1_555 1_555 1_555 122.6(9) no
O3B C27B C25B 1_555 1_555 1_555 118.2(8) no
O4B C27B C25B 1_555 1_555 1_555 119.1(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
ZnA O1A 1_555 1_555 2.020(6) yes
ZnA O2A 1_555 1_555 2.245(6) yes
ZnA O4A 1_555 1_555 2.015(6) yes
ZnA N1A 1_555 1_555 2.036(7) yes
ZnA N2A 1_555 1_555 2.389(7) yes
ZnA N3A 1_555 1_555 2.070(7) yes
ZnB O1B 1_555 1_555 2.030(6) yes
ZnB O2B 1_555 1_555 2.232(6) yes
ZnB O4B 1_555 1_555 2.036(6) yes
ZnB N1B 1_555 1_555 2.027(7) yes
ZnB N2B 1_555 1_555 2.380(7) yes
ZnB N3B 1_555 1_555 2.067(7) yes
S1A C12A 1_555 1_555 1.782(9) no
S1A C13A 1_555 1_555 1.810(10) no
S1B C12B 1_555 1_555 1.772(9) no
S1B C13B 1_555 1_555 1.790(10) no
S2A C15A 1_555 1_555 1.820(10) no
S2A C16A 1_555 1_555 1.800(10) no
S2B C15B 1_555 1_555 1.820(10) no
S2B C16B 1_555 1_555 1.790(10) no
S3A C23A 1_555 1_555 1.750(10) no
S3A C24A 1_555 1_555 1.820(10) no
S3B C23B 1_555 1_555 1.760(10) no
S3B C24B 1_555 1_555 1.840(10) no
O1A C1A 1_555 1_555 1.340(10) no
O1B C1B 1_555 1_555 1.350(10) no
O2A C19A 1_555 1_555 1.420(10) no
O2B C19B 1_555 1_555 1.420(10) no
O3A C27A 1_555 1_555 1.230(10) no
O3B C27B 1_555 1_555 1.250(10) no
O4A C27A 1_555 1_555 1.240(10) no
O4B C27B 1_555 1_555 1.260(10) no
N1A C12A 1_555 1_555 1.260(10) no
N1A C14A 1_555 1_555 1.460(10) no
N1B C12B 1_555 1_555 1.260(10) no
N1B C14B 1_555 1_555 1.460(10) no
N2A C15A 1_555 1_555 1.460(10) no
N2A C17A 1_555 1_555 1.500(10) no
N2A C18A 1_555 1_555 1.490(10) no
N2B C15B 1_555 1_555 1.500(10) no
N2B C17B 1_555 1_555 1.500(10) no
N2B C18B 1_555 1_555 1.490(10) no
N3A C23A 1_555 1_555 1.270(10) no
N3A C25A 1_555 1_555 1.480(10) no
N3B C23B 1_555 1_555 1.260(10) no
N3B C25B 1_555 1_555 1.500(10) no
C1A C2A 1_555 1_555 1.420(10) no
C1A C6A 1_555 1_555 1.390(10) no
C1B C2B 1_555 1_555 1.400(10) no
C1B C6B 1_555 1_555 1.430(10) no
C2A C3A 1_555 1_555 1.380(10) no
C2B C3B 1_555 1_555 1.390(10) no
C3A C4A 1_555 1_555 1.37(2) no
C3B C4B 1_555 1_555 1.41(2) no
C4A C5A 1_555 1_555 1.380(10) no
C4B C5B 1_555 1_555 1.37(2) no
C5A C6A 1_555 1_555 1.440(10) no
C5A C7A 1_555 1_555 1.540(10) no
C5B C6B 1_555 1_555 1.410(10) no
C5B C7B 1_555 1_555 1.540(10) no
C6A C12A 1_555 1_555 1.490(10) no
C6B C12B 1_555 1_555 1.500(10) no
C7A C8A 1_555 1_555 1.52(2) no
C7B C8B 1_555 1_555 1.540(10) no
C8A C9A 1_555 1_555 1.54(2) no
C8B C9B 1_555 1_555 1.53(2) no
C9A C10A 1_555 1_555 1.52(2) no
C9B C10B 1_555 1_555 1.49(2) no
C10A C11A 1_555 1_555 1.49(2) no
C10B C11B 1_555 1_555 1.56(2) no
C13A C14A 1_555 1_555 1.520(10) no
C13B C14B 1_555 1_555 1.520(10) no
C14A C15A 1_555 1_555 1.530(10) no
C14B C15B 1_555 1_555 1.510(10) no
C16A C17A 1_555 1_555 1.520(10) no
C16B C17B 1_555 1_555 1.530(10) no
C17A C19A 1_555 1_555 1.550(10) no
C17B C19B 1_555 1_555 1.540(10) no
C19A C20A 1_555 1_555 1.540(10) no
C19B C20B 1_555 1_555 1.560(10) no
C20A C21A 1_555 1_555 1.560(10) no
C20A C22A 1_555 1_555 1.530(10) no
C20A C23A 1_555 1_555 1.530(10) no
C20B C21B 1_555 1_555 1.530(10) no
C20B C22B 1_555 1_555 1.540(10) no
C20B C23B 1_555 1_555 1.510(10) no
C24A C25A 1_555 1_555 1.530(10) no
C24B C25B 1_555 1_555 1.500(10) no
C25A C26A 1_555 1_555 1.520(10) no
C25A C27A 1_555 1_555 1.530(10) no
C25B C26B 1_555 1_555 1.530(10) no
C25B C27B 1_555 1_555 1.510(10) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2A H1 O1B 1_555 0.80 1.89 2.562(8) 141
O2B H2 O1A 1_555 0.86 1.88 2.593(8) 144
