#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/73/2207320.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_2207320
loop_
_publ_author_name
'Makino, Takashi'
'Mizuguchi, Jin'
_publ_section_title
;
 Triaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO¹)zinc(II)
 dimethylacetamide trisolvate
;
_journal_coeditor_code           OB6583
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2223
_journal_page_last               m2225
_journal_paper_doi               10.1107/S1600536805029156
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C15 H21 O3)2 (H2 O)3], 3C4 H9 N O'
_chemical_formula_moiety         'C30 H48 O9 Zn, 3C4 H9 N O'
_chemical_formula_sum            'C42 H75 N3 O12 Zn'
_chemical_formula_weight         879.45
_chemical_name_systematic
;
Triaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO¹)zinc(II)
dimethylacetamide trisolvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.635(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.7191(14)
_cell_length_b                   6.9405(8)
_cell_length_c                   35.456(4)
_cell_measurement_reflns_used    16824
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.8
_cell_volume                     2383.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '48 frames, Δ = 15°'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21526
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             948.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4524
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1785P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2726
_reflns_number_gt                2687
_reflns_number_total             4524
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            ob6583.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C42 H75 N3 O12 Zn '
_cod_database_code               2207320
_cod_database_fobs_code          2207320
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Zn1 0.20863(11) 0.2500 0.24803(2) 0.0472(4) Uani d S 1.00 Zn
O1 0.2897(5) 0.2500 0.19395(12) 0.0490(13) Uani d S 1.00 O
O2 0.0995(6) 0.2500 0.15395(13) 0.0717(18) Uani d S 1.00 O
O3A 0.1237(10) 0.2500 0.0857(2) 0.068(2) Uiso d SP 0.67 O
O3B 0.517(2) 0.2500 0.1698(5) 0.068(2) Uiso d SP 0.33 O
O4 0.1277(5) 0.2500 0.29889(12) 0.0467(12) Uani d S 1.00 O
O5 0.3314(6) 0.2500 0.33236(14) 0.0611(15) Uani d S 1.00 O
O6A 0.3484(5) 0.2500 0.40202(13) 0.0452(13) Uiso d SP 0.90 O
O6B -0.076(5) 0.2500 0.3332(12) 0.0452(13) Uiso d SP 0.10 O
O7 0.3033(4) -0.0028(6) 0.25384(9) 0.0728(13) Uani d . 1.00 O
O8 0.0118(5) 0.2500 0.22218(14) 0.0738(18) Uani d S 1.00 O
O9 0.2425(8) -0.2500 0.19406(16) 0.081(2) Uani d S 1.00 O
O10 0.2804(7) -0.2500 0.31087(13) 0.0646(16) Uani d S 1.00 O
O11 -0.1874(13) 0.489(2) 0.2464(3) 0.101(3) Uani d P 0.50 O
N1A 0.2754(12) -0.2500 0.1326(2) 0.058(2) Uiso d SP 0.72 N
N1B 0.362(3) -0.2500 0.1448(7) 0.058(2) Uiso d SP 0.28 N
N2A 0.1294(10) -0.2500 0.3549(2) 0.0391(18) Uiso d SP 0.69 N
N2B 0.202(2) -0.2500 0.3705(5) 0.0391(18) Uiso d SP 0.31 N
N3 -0.2783(11) 0.7500 0.2581(2) 0.110(4) Uani d S 1.00 N
C1 0.2280(9) 0.2500 0.1610(2) 0.0496(19) Uani d S 1.00 C
C2 0.3192(7) 0.2500 0.12836(18) 0.0424(17) Uani d S 1.00 C
C3 0.2601(7) 0.2500 0.0912(2) 0.0487(19) Uani d S 1.00 C
C4 0.3381(8) 0.2500 0.06043(18) 0.0467(19) Uani d S 1.00 C
C5 0.4810(7) 0.2500 0.06837(18) 0.0415(17) Uani d S 1.00 C
C6 0.5483(7) 0.2500 0.10450(18) 0.0411(17) Uani d S 1.00 C
C7 0.4613(7) 0.2500 0.13441(17) 0.0402(17) Uani d S 1.00 C
C8 0.2682(8) 0.2500 0.0198(2) 0.069(2) Uani d S 1.00 C
C9 0.1832(7) 0.0611(15) 0.01377(16) 0.125(3) Uani d . 1.00 C
C10 0.3746(8) 0.2500 -0.01014(19) 0.053(2) Uani d S 1.00 C
C11 0.7043(7) 0.2500 0.11104(18) 0.0425(17) Uani d S 1.00 C
C12 0.7541(8) 0.0725(13) 0.1322(3) 0.144(4) Uani d . 1.00 C
C13 0.7735(11) 0.2500 0.0741(3) 0.153(7) Uani d S 1.00 C
C14 0.2032(8) 0.2500 0.3302(2) 0.0422(17) Uani d S 1.00 C
C15 0.1328(7) 0.2500 0.36597(17) 0.0364(16) Uani d S 1.00 C
C16 0.2082(6) 0.2500 0.40131(19) 0.0337(15) Uani d S 1.00 C
C17 0.1413(7) 0.2500 0.43482(18) 0.0344(15) Uani d S 1.00 C
C18 -0.0021(7) 0.2500 0.43102(17) 0.0329(15) Uani d S 1.00 C
C19 -0.0819(7) 0.2500 0.39637(17) 0.0349(15) Uani d S 1.00 C
C20 -0.0097(7) 0.2500 0.36426(17) 0.0334(15) Uani d S 1.00 C
C21 0.2237(7) 0.2500 0.47372(19) 0.0416(17) Uani d S 1.00 C
C22 0.3144(5) 0.0670(8) 0.47778(13) 0.0575(15) Uani d . 1.00 C
C23 0.1293(7) 0.2500 0.50646(18) 0.0415(16) Uani d S 1.00 C
C24 -0.2402(7) 0.2500 0.39386(18) 0.0372(15) Uani d S 1.00 C
C25A -0.2939(11) 0.0673(16) 0.3734(2) 0.091(3) Uiso d P 0.70 C
C25B -0.306(4) 0.2500 0.3525(9) 0.0913 Uiso d SP 0.30 C
C26A -0.2969(17) 0.2500 0.4326(4) 0.0913 Uiso d SP 0.70 C
C26B -0.297(2) 0.075(3) 0.4139(7) 0.091(3) Uiso d P 0.30 C
C27A 0.3234(15) -0.2500 0.1690(3) 0.0581 Uiso d SP 0.72 C
C27B 0.226(3) -0.2500 0.1583(9) 0.0581 Uiso d SP 0.28 C
C28 0.4805(10) -0.2500 0.1777(2) 0.073(2) Uani d S 1.00 C
C29 0.3748(10) -0.2500 0.1035(2) 0.072(2) Uani d S 1.00 C
C30 0.1232(10) -0.2500 0.1226(3) 0.091(3) Uani d S 1.00 C
C31A 0.2577(13) -0.2500 0.3448(2) 0.0391 Uiso d SP 0.69 C
C31B 0.175(3) -0.2500 0.3345(6) 0.0391 Uiso d SP 0.31 C
C32 0.3687(9) -0.2500 0.3782(2) 0.066(2) Uani d S 1.00 C
C33 0.0946(8) -0.2500 0.3952(2) 0.0483(18) Uani d S 1.00 C
C34 0.0159(10) -0.2500 0.3223(2) 0.069(2) Uani d S 1.00 C
C35 -0.1885(17) 0.674(2) 0.2406(3) 0.078(4) Uani d P 0.50 C
C36 -0.0947(13) 0.7500 0.2159(3) 0.112(4) Uani d S 1.00 C
C37 -0.287(2) 0.515(3) 0.2545(4) 0.110(7) Uani d P 0.50 C
C38 -0.3728(14) 0.7500 0.2827(3) 0.165(8) Uani d S 1.00 C
H3 0.1623 0.2500 0.0870 0.058 Uiso c SP 0.33 H
H5 0.5366 0.2500 0.0475 0.0498 Uiso c S 1.00 H
H7 0.5019 0.2500 0.1597 0.048 Uiso c SP 0.67 H
H9A 0.2425 -0.0498 0.0206 0.1874 Uiso c R 1.00 H
H9B 0.1481 0.0510 -0.0129 0.1874 Uiso c R 1.00 H
H9C 0.1056 0.0631 0.0298 0.1874 Uiso c R 1.00 H
H10A 0.4542 0.1709 -0.0012 0.0802 Uiso c PR 0.50 H
H10B 0.4051 0.3823 -0.0144 0.0802 Uiso c PR 0.50 H
H10C 0.3321 0.1969 -0.0339 0.0802 Uiso c PR 0.50 H
H12A 0.7379 0.0864 0.1590 0.2153 Uiso c R 1.00 H
H12B 0.8530 0.0553 0.1298 0.2153 Uiso c R 1.00 H
H12C 0.7037 -0.0402 0.1217 0.2153 Uiso c R 1.00 H
H13A 0.8678 0.2004 0.0786 0.2288 Uiso c PR 0.50 H
H13B 0.7763 0.3818 0.0643 0.2288 Uiso c PR 0.50 H
H13C 0.7210 0.1678 0.0557 0.2288 Uiso c PR 0.50 H
H16 0.3062 0.2500 0.4026 0.040 Uiso c SP 0.10 H
H18 -0.0491 0.2500 0.4535 0.0395 Uiso c S 1.00 H
H20 -0.0600 0.2500 0.3402 0.040 Uiso c SP 0.90 H
H22A 0.2554 -0.0476 0.4751 0.0862 Uiso c R 1.00 H
H22B 0.3794 0.0663 0.4581 0.0862 Uiso c R 1.00 H
H22C 0.3657 0.0662 0.5027 0.0862 Uiso c R 1.00 H
H23A 0.1859 0.2450 0.5306 0.0623 Uiso c PR 0.50 H
H23B 0.0685 0.1373 0.5043 0.0623 Uiso c PR 0.50 H
H23C 0.0735 0.3677 0.5054 0.0623 Uiso c PR 0.50 H
H25AA -0.2642 -0.0460 0.3884 0.1369 Uiso c PR 0.70 H
H25AB -0.3950 0.0710 0.3702 0.1369 Uiso c PR 0.70 H
H25AC -0.2570 0.0599 0.3486 0.1369 Uiso c PR 0.70 H
H25BA -0.2516 0.1678 0.3369 0.1369 Uiso c PR 0.15 H
H25BB -0.4007 0.2004 0.3519 0.1369 Uiso c PR 0.15 H
H25BC -0.3077 0.3818 0.3425 0.1369 Uiso c PR 0.15 H
H26AA -0.2661 0.3665 0.4464 0.1369 Uiso c PR 0.35 H
H26AB -0.3980 0.2475 0.4295 0.1369 Uiso c SPR 0.35 H
H26AC -0.2632 0.1360 0.4468 0.1369 Uiso c PR 0.35 H
H26BA -0.2554 0.0693 0.4401 0.1369 Uiso c PR 0.30 H
H26BB -0.3973 0.0859 0.4140 0.1369 Uiso c PR 0.30 H
H26BC -0.2739 -0.0432 0.4006 0.1369 Uiso c PR 0.30 H
H28AA 0.5130 -0.1209 0.1795 0.088 Uiso c P 0.36 H
H28AB 0.5227 -0.3145 0.1580 0.088 Uiso c P 0.36 H
H28AC 0.5033 -0.3145 0.2010 0.088 Uiso c P 0.36 H
H29AA 0.3962 -0.1209 0.0972 0.087 Uiso c P 0.36 H
H29AB 0.3357 -0.3145 0.0815 0.087 Uiso c P 0.36 H
H29AC 0.4567 -0.3145 0.1129 0.087 Uiso c P 0.36 H
H30AA 0.0909 -0.3791 0.1205 0.109 Uiso c P 0.36 H
H30AB 0.1034 -0.1855 0.0992 0.109 Uiso c P 0.36 H
H30AC 0.0784 -0.1855 0.1419 0.109 Uiso c P 0.36 H
H28BA 0.5044 -0.1209 0.1843 0.088 Uiso c P 0.14 H
H28BB 0.5590 -0.3145 0.1695 0.088 Uiso c P 0.14 H
H28BC 0.4498 -0.3145 0.1991 0.088 Uiso c P 0.14 H
H29BA 0.3776 -0.3791 0.0946 0.087 Uiso c P 0.14 H
H29BB 0.4574 -0.1855 0.0983 0.087 Uiso c P 0.14 H
H29BC 0.2978 -0.1855 0.0910 0.087 Uiso c P 0.14 H
H30BA 0.1022 -0.3791 0.1153 0.109 Uiso c P 0.14 H
H30BB 0.1635 -0.1855 0.1026 0.109 Uiso c P 0.14 H
H30BC 0.0409 -0.1855 0.1280 0.109 Uiso c P 0.14 H
H32AA 0.3916 -0.3791 0.3851 0.079 Uiso c P 0.35 H
H32AB 0.3344 -0.1855 0.3992 0.079 Uiso c P 0.35 H
H32AC 0.4488 -0.1855 0.3711 0.079 Uiso c P 0.35 H
H33AA 0.0872 -0.3791 0.4037 0.058 Uiso c P 0.35 H
H33AB 0.0092 -0.1855 0.3970 0.058 Uiso c P 0.35 H
H33AC 0.1652 -0.1855 0.4104 0.058 Uiso c P 0.35 H
H34AA -0.0075 -0.1209 0.3156 0.082 Uiso c P 0.35 H
H34AB -0.0633 -0.3145 0.3301 0.082 Uiso c P 0.35 H
H34AC 0.0482 -0.3145 0.3011 0.082 Uiso c P 0.35 H
H32BA 0.4013 -0.3791 0.3797 0.079 Uiso c P 0.15 H
H32BB 0.3941 -0.1855 0.4014 0.0790 Uiso c P 0.15 H
H32BC 0.4084 -0.1855 0.3581 0.079 Uiso c P 0.15 H
H33BA 0.0706 -0.1209 0.4007 0.058 Uiso c P 0.15 H
H33BB 0.1249 -0.3145 0.4180 0.058 Uiso c P 0.15 H
H33BC 0.0163 -0.3145 0.3834 0.058 Uiso c P 0.15 H
H34BA -0.0161 -0.1209 0.3199 0.082 Uiso c P 0.15 H
H34BB -0.0318 -0.3145 0.3410 0.082 Uiso c P 0.15 H
H34BC -0.0004 -0.3145 0.2988 0.082 Uiso c P 0.15 H
H36A -0.0105 0.7825 0.2299 0.134 Uiso c P 0.50 H
H36B -0.1332 0.8621 0.2038 0.134 Uiso c P 0.50 H
H36C -0.0774 0.6564 0.1973 0.134 Uiso c P 0.50 H
H37A -0.2283 0.4584 0.2741 0.132 Uiso c P 0.50 H
H37B -0.3793 0.4747 0.2566 0.132 Uiso c P 0.50 H
H37C -0.2583 0.4769 0.2306 0.132 Uiso c P 0.50 H
H38A -0.3284 0.7330 0.3082 0.2469 Uiso c PR 0.50 H
H38B -0.4379 0.6442 0.2768 0.2469 Uiso c PR 0.50 H
H38C -0.4227 0.8729 0.2812 0.2469 Uiso c PR 0.50 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn -1.549 0.678
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, 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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O4 . . 178.8(2) yes
O1 Zn1 O7 . . 83.76(12) yes
O1 Zn1 O7 . 4_555 83.76(12) no
O1 Zn1 O8 . . 89.8(2) yes
O4 Zn1 O7 . . 96.77(12) yes
O4 Zn1 O7 . 4_555 96.77(12) no
O4 Zn1 O8 . . 89.0(2) yes
O7 Zn1 O7 . 4_555 124.30(19) yes
O7 Zn1 O8 . . 117.00(12) yes
O7 Zn1 O8 4_555 . 117.00(12) no
Zn1 O1 C1 . . 130.3(5) yes
Zn1 O4 C14 . . 122.4(5) yes
C27B O9 C27A . . 46.8(18) no
C35 O11 C37 . . 82.8(19) no
C29 N1A C30 . . 122.0(8) no
C29 N1A C27A . . 118.7(10) no
C30 N1A C27A . . 119.3(11) no
C31A N2A C33 . . 123.3(8) no
C31A N2A C34 . . 115.6(8) no
C33 N2A C34 . . 121.1(8) no
C35 N3 C37 . 4_565 114.9(12) no
C35 N3 C38 . . 153.6(8) no
C35 N3 C37 4_565 . 114.9(12) no
C35 N3 C38 4_565 . 153.6(8) no
C37 N3 C38 . . 91.0(8) no
C37 N3 C38 4_565 . 91.0(8) no
C27B N1B C28 . . 113(2) no
C27B N1B C29 . . 119(2) no
C28 N1B C29 . . 128(2) no
C31B N2B C32 . . 106.9(19) no
C31B N2B C33 . . 121(2) no
C32 N2B C33 . . 132.2(13) no
O1 C1 O2 . . 124.9(7) no
O1 C1 C2 . . 116.2(7) no
O2 C1 C2 . . 118.9(6) no
C1 C2 C7 . . 121.4(5) no
C1 C2 C3 . . 120.0(6) no
C7 C2 C3 . . 118.5(6) no
O3A C3 C4 . . 119.3(6) no
O3A C3 C2 . . 118.2(7) no
C4 C3 C2 . . 122.5(6) no
C2 C3 H3 . . 118.7(7) no
C4 C3 H3 . . 118.7(6) no
C4 C5 C6 . . 124.9(6) no
C4 C5 H5 . . 118.00 no
C6 C5 H5 . . 118.00 no
C5 C4 C8 . . 123.0(6) no
C5 C4 C3 . . 116.2(5) no
C8 C4 C3 . . 120.7(6) no
O3B C7 C6 . . 119.0(10) no
O3B C7 C2 . . 118.5(10) no
C6 C7 C2 . . 122.5(5) no
C2 C7 H7 . . 118.8(6) no
C6 C7 H7 . . 118.8(7) no
C5 C6 C7 . . 115.3(6) no
C5 C6 C11 . . 122.1(6) no
C7 C6 C11 . . 122.6(5) no
C4 C8 C9 . . 108.6(4) no
C4 C8 C9 . 4_555 108.6(4) no
C4 C8 C10 . . 112.0(6) no
C9 C8 C9 . 4_555 114.9(6) no
C9 C8 C10 . . 106.4(4) no
C9 C8 C10 4_555 . 106.4(4) no
C8 C9 H9A . . 109.5 no
C8 C9 H9B . . 109.5 no
C8 C9 H9C . . 109.5 no
H9A C9 H9B . . 109.5 no
H9A C9 H9C . . 109.5 no
H9B C9 H9C . . 109.5 no
C8 C10 H10A . . 109.5 no
C8 C10 H10A . 4_555 109.5 no
C8 C10 H10B . . 109.5 no
C8 C10 H10B . 4_555 109.5 no
C8 C10 H10C . . 109.5 no
C8 C10 H10C . 4_555 109.5 no
H10A C10 H10B . . 109.5 no
H10A C10 H10C . . 109.5 no
H10A C10 H10B 4_555 4_555 109.5 no
H10A C10 H10C 4_555 4_555 109.5 no
H10B C10 H10C . . 109.5 no
H10B C10 H10C 4_555 4_555 109.5 no
C6 C11 C12 . . 110.7(4) no
C6 C11 C12 . 4_555 110.7(4) no
C6 C11 C13 . . 112.0(6) no
C12 C11 C12 . 4_555 110.2(6) no
C12 C11 C13 . . 106.5(5) no
C12 C11 C13 4_555 . 106.5(5) no
C11 C12 H12A . . 109.5 no
C11 C12 H12B . . 109.5 no
C11 C12 H12C . . 109.5 no
H12A C12 H12B . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
C11 C13 H13A . . 109.5 no
C11 C13 H13A . 4_555 109.5 no
C11 C13 H13B . . 109.5 no
C11 C13 H13B . 4_555 109.5 no
C11 C13 H13C . . 109.5 no
C11 C13 H13C . 4_555 109.5 no
H13A C13 H13B . . 109.5 no
H13A C13 H13C . . 109.5 no
H13A C13 H13B 4_555 4_555 109.5 no
H13A C13 H13C 4_555 4_555 109.5 no
H13B C13 H13C . . 109.5 no
H13B C13 H13C 4_555 4_555 109.5 no
O4 C14 O5 . . 123.6(7) no
O4 C14 C15 . . 117.9(6) no
O5 C14 C15 . . 118.5(6) no
C14 C15 C16 . . 121.3(6) no
C14 C15 C20 . . 119.4(5) no
C16 C15 C20 . . 119.3(6) no
O6A C16 C15 . . 117.9(6) no
O6A C16 C17 . . 121.2(5) no
C15 C16 C17 . . 121.0(6) no
C15 C16 H16 . . 119.5 no
C17 C16 H16 . . 119.5 no
C16 C17 C18 . . 116.7(5) no
C16 C17 C21 . . 121.2(6) no
C18 C17 C21 . . 122.2(5) no
C17 C18 C19 . . 124.5(6) no
C17 C18 H18 . . 118.00 no
C19 C18 H18 . . 118.00 no
C18 C19 C20 . . 116.1(6) no
C18 C19 C24 . . 122.3(5) no
C20 C19 C24 . . 121.7(5) no
O6B C20 C15 . . 119(2) no
O6B C20 C19 . . 118(2) no
C15 C20 C19 . . 122.5(5) no
C15 C20 H20 . . 118.8(6) no
C19 C20 H20 . . 118.8(6) no
C17 C21 C22 . . 109.6(3) no
C17 C21 C22 . 4_555 109.6(3) no
C17 C21 C23 . . 112.3(5) no
C22 C21 C22 . 4_555 110.5(5) no
C22 C21 C23 . . 107.5(3) no
C22 C21 C23 4_555 . 107.5(3) no
C21 C22 H22A . . 109.5 no
C21 C22 H22B . . 109.5 no
C21 C22 H22C . . 109.5 no
H22A C22 H22B . . 109.5 no
H22A C22 H22C . . 109.5 no
H22B C22 H22C . . 109.5 no
C21 C23 H23A . . 109.5 no
C21 C23 H23A . 4_555 109.5 no
C21 C23 H23B . . 109.5 no
C21 C23 H23B . 4_555 109.5 no
C21 C23 H23C . . 109.5 no
C21 C23 H23C . 4_555 109.5 no
H23A C23 H23B . . 109.5 no
H23A C23 H23C . . 109.5 no
H23A C23 H23B 4_555 4_555 109.5 no
H23A C23 H23C 4_555 4_555 109.5 no
H23B C23 H23C . . 109.5 no
H23B C23 H23C 4_555 4_555 109.5 no
C19 C24 C25A . . 109.2(5) no
C19 C24 C25A . 4_555 109.2(5) no
C19 C24 C26A . . 112.5(7) no
C19 C24 C25B . . 113.0(15) no
C19 C24 C26B . . 111.6(10) no
C19 C24 C26B . 4_555 111.6(10) no
C25A C24 C25A . 4_555 111.8(6) no
C25A C24 C26A . . 107.0(6) no
C25A C24 C26A 4_555 . 107.0(6) no
C25B C24 C26B . . 107.6(12) no
C25B C24 C26B . 4_555 107.6(12) no
C26B C24 C26B . 4_555 105.0(14) no
C24 C25A H25AA . . 109.5 no
C24 C25A H25AB . . 109.5 no
C24 C25A H25AC . . 109.5 no
H25AA C25A H25AB . . 109.5 no
H25AA C25A H25AC . . 109.5 no
H25AB C25A H25AC . . 109.5 no
C24 C26A H26AA . . 109.5 no
C24 C26A H26AA . 4_555 109.5 no
C24 C26A H26AB . . 109.5 no
C24 C26A H26AC . . 109.5 no
C24 C26A H26AC . 4_555 109.5 no
H26AA C26A H26AB . . 109.5 no
H26AA C26A H26AC . . 109.5 no
H26AA C26A H26AC 4_555 4_555 109.5 no
H26AB C26A H26AC . . 109.5 no
C24 C25B H25BA . . 109.5 no
C24 C25B H25BA . 4_555 109.5 no
C24 C25B H25BB . . 109.5 no
C24 C25B H25BB . 4_555 109.5 no
C24 C25B H25BC . . 109.5 no
C24 C25B H25BC . 4_555 109.5 no
H25BA C25B H25BB . . 109.5 no
H25BA C25B H25BC . . 109.5 no
H25BA C25B H25BB 4_555 4_555 109.5 no
H25BA C25B H25BC 4_555 4_555 109.5 no
H25BB C25B H25BC . . 109.5 no
H25BB C25B H25BC 4_555 4_555 109.5 no
C24 C26B H26BA . . 109.5 no
C24 C26B H26BB . . 109.5 no
C24 C26B H26BC . . 109.5 no
H26BA C26B H26BB . . 109.5 no
H26BA C26B H26BC . . 109.5 no
H26BB C26B H26BC . . 109.5 no
O9 C27A N1A . . 120.2(12) no
O9 C27A C28 . . 122.5(10) no
N1A C27A C28 . . 117.3(11) no
O9 C27B N1B . . 107(2) no
O9 C27B C30 . . 147(3) no
N1B C27B C30 . . 106(2) no
H28AA C28 H28AB . . 109.5 no
H28AA C28 H28AC . . 109.5 no
H28AA C28 H28AB 4_545 4_545 109.5 no
H28AA C28 H28AC 4_545 4_545 109.5 no
H28AB C28 H28AC . . 109.5 no
H28AB C28 H28AC 4_545 4_545 109.5 no
N1A C29 H29AA . . 109.5 no
N1A C29 H29AA . 4_545 109.5 no
N1A C29 H29AB . . 109.5 no
N1A C29 H29AB . 4_545 109.5 no
N1A C29 H29AC . . 109.5 no
N1A C29 H29AC . 4_545 109.5 no
H29AA C29 H29AB . . 109.5 no
H29AA C29 H29AC . . 109.5 no
H29AA C29 H29AB 4_545 4_545 109.5 no
H29AA C29 H29AC 4_545 4_545 109.5 no
H29AB C29 H29AC . . 109.5 no
H29AB C29 H29AC 4_545 4_545 109.5 no
N1A C30 H30AA . . 109.5 no
N1A C30 H30AA . 4_545 109.5 no
N1A C30 H30AB . . 109.5 no
N1A C30 H30AB . 4_545 109.5 no
N1A C30 H30AC . . 109.5 no
N1A C30 H30AC . 4_545 109.5 no
H30AA C30 H30AB . . 109.5 no
H30AA C30 H30AC . . 109.5 no
H30AA C30 H30AB 4_545 4_545 109.5 no
H30AA C30 H30AC 4_545 4_545 109.5 no
H30AB C30 H30AC . . 109.5 no
H30AB C30 H30AC 4_545 4_545 109.5 no
N1B C28 H28BA . . 109.5 no
N1B C28 H28BA . 4_545 109.5 no
N1B C28 H28BB . . 109.5 no
N1B C28 H28BB . 4_545 109.5 no
N1B C28 H28BC . . 109.5 no
N1B C28 H28BC . 4_545 109.5 no
H28BA C28 H28BB . . 109.5 no
H28BA C28 H28BC . . 109.5 no
H28BA C28 H28BB 4_545 4_545 109.5 no
H28BA C28 H28BC 4_545 4_545 109.5 no
H28BB C28 H28BC . . 109.5 no
H28BB C28 H28BC 4_545 4_545 109.5 no
N1B C29 H29BA . . 109.5 no
N1B C29 H29BA . 4_545 109.5 no
N1B C29 H29BB . . 109.5 no
N1B C29 H29BB . 4_545 109.5 no
N1B C29 H29BC . . 109.5 no
N1B C29 H29BC . 4_545 109.5 no
H29BA C29 H29BB . . 109.5 no
H29BA C29 H29BC . . 109.5 no
H29BA C29 H29BB 4_545 4_545 109.5 no
H29BA C29 H29BC 4_545 4_545 109.5 no
H29BB C29 H29BC . . 109.5 no
H29BB C29 H29BC 4_545 4_545 109.5 no
C27B C30 H30BA . . 109.5 no
C27B C30 H30BA . 4_545 109.5 no
C27B C30 H30BB . . 109.5 no
C27B C30 H30BB . 4_545 109.5 no
C27B C30 H30BC . . 109.5 no
C27B C30 H30BC . 4_545 109.5 no
H30BA C30 H30BB . . 109.5 no
H30BA C30 H30BC . . 109.5 no
H30BA C30 H30BB 4_545 4_545 109.5 no
H30BA C30 H30BC 4_545 4_545 109.5 no
H30BB C30 H30BC . . 109.5 no
H30BB C30 H30BC 4_545 4_545 109.5 no
O10 C31A N2A . . 120.5(9) no
O10 C31A C32 . . 125.3(10) no
N2A C31A C32 . . 114.2(8) no
O10 C31B N2B . . 120(2) no
O10 C31B C34 . . 126.6(16) no
N2B C31B C34 . . 113(2) no
C31A C32 H32AA . . 109.5 no
C31A C32 H32AA . 4_545 109.5 no
C31A C32 H32AB . . 109.5 no
C31A C32 H32AB . 4_545 109.5 no
C31A C32 H32AC . . 109.5 no
C31A C32 H32AC . 4_545 109.5 no
H32AA C32 H32AB . . 109.5 no
H32AA C32 H32AC . . 109.5 no
H32AA C32 H32AB 4_545 4_545 109.5 no
H32AA C32 H32AC 4_545 4_545 109.5 no
H32AB C32 H32AC . . 109.5 no
H32AB C32 H32AC 4_545 4_545 109.5 no
N2A C33 H33AA . . 109.5 no
N2A C33 H33AA . 4_545 109.5 no
N2A C33 H33AB . . 109.5 no
N2A C33 H33AB . 4_545 109.5 no
N2A C33 H33AC . . 109.5 no
N2A C33 H33AC . 4_545 109.5 no
H33AA C33 H33AB . . 109.5 no
H33AA C33 H33AC . . 109.5 no
H33AA C33 H33AB 4_545 4_545 109.5 no
H33AA C33 H33AC 4_545 4_545 109.5 no
H33AB C33 H33AC . . 109.5 no
H33AB C33 H33AC 4_545 4_545 109.5 no
N2A C34 H34AA . . 109.5 no
N2A C34 H34AA . 4_545 109.5 no
N2A C34 H34AB . . 109.5 no
N2A C34 H34AB . 4_545 109.5 no
N2A C34 H34AC . . 109.5 no
N2A C34 H34AC . 4_545 109.5 no
H34AA C34 H34AB . . 109.5 no
H34AA C34 H34AC . . 109.5 no
H34AA C34 H34AB 4_545 4_545 109.5 no
H34AA C34 H34AC 4_545 4_545 109.5 no
H34AB C34 H34AC . . 109.5 no
H34AB C34 H34AC 4_545 4_545 109.5 no
N2B C32 H32BA . . 109.5 no
N2B C32 H32BA . 4_545 109.5 no
N2B C32 H32BB . . 109.5(9) no
N2B C32 H32BB . 4_545 109.5(9) no
N2B C32 H32BC . . 109.5 no
N2B C32 H32BC . 4_545 109.5 no
H32BA C32 H32BB . . 109.5 no
H32BA C32 H32BC . . 109.5 no
H32BA C32 H32BB 4_545 4_545 109.5 no
H32BA C32 H32BC 4_545 4_545 109.5 no
H32BB C32 H32BC . . 109.5 no
H32BB C32 H32BC 4_545 4_545 109.5 no
N2B C33 H33BA . . 109.5 no
N2B C33 H33BA . 4_545 109.5 no
N2B C33 H33BB . . 109.5 no
N2B C33 H33BB . 4_545 109.5 no
N2B C33 H33BC . . 109.5 no
N2B C33 H33BC . 4_545 109.5 no
H33BA C33 H33BB . . 109.5 no
H33BA C33 H33BC . . 109.5 no
H33BA C33 H33BB 4_545 4_545 109.5 no
H33BA C33 H33BC 4_545 4_545 109.5 no
H33BB C33 H33BC . . 109.5 no
H33BB C33 H33BC 4_545 4_545 109.5 no
C31B C34 H34BA . . 109.5 no
C31B C34 H34BA . 4_545 109.5 no
C31B C34 H34BB . . 109.5 no
C31B C34 H34BB . 4_545 109.5 no
C31B C34 H34BC . . 109.5 no
C31B C34 H34BC . 4_545 109.5 no
H34BA C34 H34BB . . 109.5 no
H34BA C34 H34BC . . 109.5 no
H34BA C34 H34BB 4_545 4_545 109.5 no
H34BA C34 H34BC 4_545 4_545 109.5 no
H34BB C34 H34BC . . 109.5 no
H34BB C34 H34BC 4_545 4_545 109.5 no
O11 C35 N3 . . 109.9(13) no
O11 C35 C36 . . 117.9(13) no
N3 C35 C36 . . 132.2(15) no
N3 C35 C37 . . 70.5(12) no
C36 C35 C37 . . 153.8(15) no
C35 C36 H36A . . 109.5 no
C35 C36 H36B . . 109.5 no
C35 C36 H36C . . 109.5 no
C35 C36 H36A 56504 56504 109.5 no
C35 C36 H36B 56504 56504 109.5 no
C35 C36 H36C 56504 56504 109.5 no
H36A C36 H36B . . 109.5 no
H36A C36 H36C . . 109.5 no
H36A C36 H36B 56504 56504 109.5 no
H36A C36 H36C 56504 56504 109.5 no
H36B C36 H36B . 56504 109.9 no
H36B C36 H36C . . 109.5 no
H36B C36 H36C 56504 56504 109.5 no
N3 C37 H37A . . 109.5 no
N3 C37 H37B . . 109.5 no
N3 C37 H37C . . 109.5 no
H37A C37 H37B . . 109.5 no
H37A C37 H37C . . 109.5 no
H37B C37 H37C . . 109.5 no
N3 C38 H38A . . 109.5 no
N3 C38 H38A . 4_565 109.5 no
N3 C38 H38B . . 109.5 no
N3 C38 H38B . 4_565 109.5 no
N3 C38 H38C . . 109.5 no
N3 C38 H38C . 4_565 109.5 no
H38A C38 H38B . . 109.5 no
H38A C38 H38C . . 109.5 no
H38A C38 H38B 4_565 4_565 109.5 no
H38A C38 H38C 4_565 4_565 109.5 no
H38B C38 H38C . . 109.5 no
H38B C38 H38C 4_565 4_565 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 2.131(4) yes
Zn1 O4 . 2.025(4) yes
Zn1 O7 . 1.984(4) yes
Zn1 O7 4_555 1.984(4) no
Zn1 O8 . 2.053(5) yes
O1 C1 . 1.269(8) yes
O2 C1 . 1.254(10) yes
O3A C3 . 1.325(12) no
O3B C7 . 1.327(18) no
O4 C14 . 1.282(8) yes
O5 C14 . 1.243(10) yes
O6A C16 . 1.361(8) no
O6B C20 . 1.23(4) no
O9 C27B . 1.27(3) no
O9 C27A . 1.233(16) no
O10 C31A . 1.242(11) no
O10 C31B . 1.38(2) no
O11 C35 . 1.30(2) no
N1A C29 . 1.469(15) no
N1A C30 . 1.492(15) no
N1A C27A . 1.337(16) no
N1B C27B . 1.44(4) no
N1B C28 . 1.58(2) no
N1B C29 . 1.48(2) no
N2A C31A . 1.324(16) no
N2A C33 . 1.492(11) no
N2A C34 . 1.532(12) no
N2B C31B . 1.28(2) no
N2B C32 . 1.62(2) no
N2B C33 . 1.41(2) no
N3 C35 . 1.230(19) no
N3 C35 4_565 1.230(19) no
N3 C37 . 1.63(2) no
N3 C37 4_565 1.63(2) no
N3 C38 . 1.316(17) no
C1 C2 . 1.513(11) no
C2 C3 . 1.392(9) no
C3 H3 . 0.950 no
C5 C4 . 1.395(10) no
C5 C6 . 1.390(9) no
C5 H5 . 0.950 no
C4 C8 . 1.541(9) no
C4 C3 . 1.379(10) no
C6 C11 . 1.516(10) no
C7 C6 . 1.409(10) no
C7 C2 . 1.381(10) no
C7 H7 . 0.950 no
C8 C9 . 1.555(10) no
C8 C9 4_555 1.555(10) no
C8 C10 . 1.541(11) no
C9 H9A . 0.980 no
C9 H9B . 0.980 no
C9 H9C . 0.980 no
C10 H10A . 0.980 no
C10 H10A 4_555 0.980 no
C10 H10B . 0.980 no
C10 H10B 4_555 0.980 no
C10 H10C . 0.980 no
C10 H10C 4_555 0.980 no
C11 C12 . 1.503(10) no
C11 C12 4_555 1.503(10) no
C11 C13 . 1.518(13) no
C12 H12A . 0.980 no
C12 H12B . 0.980 no
C12 H12C . 0.980 no
C13 H13A . 0.980 no
C13 H13A 4_555 0.980 no
C13 H13B . 0.980 no
C13 H13B 4_555 0.980 no
C13 H13C . 0.980 no
C13 H13C 4_555 0.980 no
C14 C15 . 1.487(10) no
C15 C16 . 1.399(8) no
C15 C20 . 1.382(10) no
C16 C17 . 1.400(9) no
C16 H16 . 0.950 no
C17 C18 . 1.389(9) no
C17 C21 . 1.538(9) no
C18 C19 . 1.399(8) no
C18 H18 . 0.950 no
C19 C20 . 1.385(9) no
C19 C24 . 1.534(10) no
C20 H20 . 0.950 no
C21 C22 . 1.546(7) no
C21 C22 4_555 1.546(7) no
C21 C23 . 1.536(10) no
C22 H22A . 0.980 no
C22 H22B . 0.980 no
C22 H22C . 0.980 no
C23 H23A . 0.980 no
C23 H23A 4_555 0.980 no
C23 H23B . 0.980 no
C23 H23B 4_555 0.980 no
C23 H23C . 0.980 no
C23 H23C 4_555 0.980 no
C24 C25A . 1.531(11) no
C24 C25A 4_555 1.531(11) no
C24 C26A . 1.521(17) no
C24 C25B . 1.55(3) no
C24 C26B . 1.53(2) no
C24 C26B 4_555 1.53(2) no
C25A H25AA . 0.980 no
C25A H25AB . 0.980 no
C25A H25AC . 0.980 no
C26A H26AA . 0.980 no
C26A H26AA 4_555 0.980 no
C26A H26AB . 0.980 no
C26A H26AC . 0.980 no
C26A H26AC 4_555 0.980 no
C25B H25BA . 0.980 no
C25B H25BA 4_555 0.980 no
C25B H25BB . 0.980 no
C25B H25BB 4_555 0.980 no
C25B H25BC . 0.980 no
C25B H25BC 4_555 0.980 no
C26B H26BA . 0.980 no
C26B H26BB . 0.980 no
C26B H26BC . 0.980 no
C27A C28 . 1.534(17) no
C27B C30 . 1.55(3) no
C28 C27A . 1.534(17) no
C28 H28AA . 0.950 no
C28 H28AA 4_545 0.950 no
C28 H28AB . 0.950 no
C28 H28AB 4_545 0.950 no
C28 H28AC . 0.950 no
C28 H28AC 4_545 0.950 no
C29 H29AA . 0.950 no
C29 H29AA 4_545 0.950 no
C29 H29AB . 0.950 no
C29 H29AB 4_545 0.950 no
C29 H29AC . 0.950 no
C29 H29AC 4_545 0.950 no
C30 H30AA . 0.950 no
C30 H30AA 4_545 0.950 no
C30 H30AB . 0.950 no
C30 H30AB 4_545 0.950 no
C30 H30AC . 0.950 no
C30 H30AC 4_545 0.950 no
C28 H28BA . 0.950 no
C28 H28BA 4_545 0.950 no
C28 H28BB . 0.950 no
C28 H28BB 4_545 0.950 no
C28 H28BC . 0.950 no
C28 H28BC 4_545 0.950 no
C29 H29BA . 0.950 no
C29 H29BA 4_545 0.950 no
C29 H29BB . 0.950 no
C29 H29BB 4_545 0.950 no
C29 H29BC . 0.950 no
C29 H29BC 4_545 0.950 no
C30 H30BA . 0.950 no
C30 H30BA 4_545 0.950 no
C30 H30BB . 0.950 no
C30 H30BB 4_545 0.950 no
C30 H30BC . 0.950 no
C30 H30BC 4_545 0.950 no
C31A C32 . 1.536(14) no
C31B C34 . 1.57(3) no
C32 H32AA . 0.950 no
C32 H32AA 4_545 0.950 no
C32 H32AB . 0.950 no
C32 H32AB 4_545 0.950 no
C32 H32AC . 0.950 no
C32 H32AC 4_545 0.950 no
C33 H33AA . 0.950 no
C33 H33AA 4_545 0.950 no
C33 H33AB . 0.950 no
C33 H33AB 4_545 0.950 no
C33 H33AC . 0.950 no
C33 H33AC 4_545 0.950 no
C34 H34AA . 0.950 no
C34 H34AA 4_545 0.950 no
C34 H34AB . 0.950 no
C34 H34AB 4_545 0.950 no
C34 H34AC . 0.950 no
C34 H34AC 4_545 0.950 no
C32 H32BA . 0.950 no
C32 H32BA 4_545 0.950 no
C32 H32BB . 0.950 no
C32 H32BB 4_545 0.950 no
C32 H32BC . 0.950 no
C32 H32BC 4_545 0.950 no
C33 H33BA . 0.950 no
C33 H33BA 4_545 0.950 no
C33 H33BB . 0.950 no
C33 H33BB 4_545 0.950 no
C33 H33BC . 0.950 no
C33 H33BC 4_545 0.950 no
C34 H34BA . 0.950 no
C34 H34BA 4_545 0.950 no
C34 H34BB . 0.950 no
C34 H34BB 4_545 0.950 no
C34 H34BC . 0.950 no
C34 H34BC 4_545 0.950 no
C35 C35 4_565 1.05(2) no
C35 C36 . 1.42(2) no
C36 H36A . 0.950 no
C36 H36A 56504 0.950 no
C36 H36B . 0.950 no
C36 H36B 56504 0.950 no
C36 H36C . 0.950 no
C36 H36C 56504 0.950 no
C37 H37A . 0.950 no
C37 H37B . 0.950 no
C37 H37C . 0.950 no
C38 H38A . 0.980 no
C38 H38A 4_565 0.980 no
C38 H38B . 0.980 no
C38 H38B 4_565 0.980 no
C38 H38C . 0.980 no
C38 H38C 4_565 0.980 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O7 O9 2.754(5) . no
O7 O10 2.675(5) . no
O8 O11 2.740(15) . no
O8 O11 2.740(15) 4_555 no
O9 O7 2.754(5) . no
O9 O7 2.754(5) 4_545 no
O10 O7 2.675(5) . no
O10 O7 2.675(5) 4_545 no
O11 O8 2.740(15) . no
