#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/73/2207319.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_2207319
loop_
_publ_author_name
'Makino, Takashi'
'Mizuguchi, Jin'
_publ_section_title
;
 Diaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO¹)zinc(II)
 dimethylacetamide trisolvate
;
_journal_coeditor_code           OB6576
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2220
_journal_page_last               m2222
_journal_paper_doi               10.1107/S1600536805029119
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C15 H21 O3)2 (H2 O)2], 3C4 H9 N O'
_chemical_formula_moiety         'C30 H46 O8 Zn, 3C4 H9 N O'
_chemical_formula_sum            'C42 H73 N3 O11 Zn'
_chemical_formula_weight         861.43
_chemical_name_systematic
;
Diaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-\kO¹)
zinc(II) dimethylacetamide trisolvate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   32.673(4)
_cell_length_b                   11.7393(16)
_cell_length_c                   23.932(3)
_cell_measurement_reflns_used    25809
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     9179(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
CrystalStructure (Rigaku/MSC, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.051
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41349
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3712.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.455
_refine_ls_abs_structure_details '(Flack, 1983), 3955 Friedel pairs'
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                6593
_reflns_number_total             8355
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            ob6576.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C42 H73 N3 O11 Zn '
_cod_database_code               2207319
_cod_database_fobs_code          2207319
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 +X,-Y,1/2+Z
4 -X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,+Z
7 1/2+X,1/2-Y,1/2+Z
8 1/2-X,1/2-Y,1/2+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 0.0000 0.99490(10) 0.31060(10) 0.0320(10) Uani d S 1.00 Zn
ZN2 0.0000 0.47940(10) 0.13300(10) 0.0300(10) Uani d S 1.00 Zn
O1 0.04622(9) 0.9293(2) 0.35093(12) 0.0354(7) Uani d . 1.00 O
O2 0.08467(9) 1.0369(2) 0.29625(12) 0.0325(7) Uani d . 1.00 O
O3 0.16112(9) 1.0200(2) 0.29898(12) 0.0327(7) Uani d . 1.00 O
O4 0.0000 1.1633(3) 0.3114(2) 0.0350(10) Uani d S 1.00 O
O5 0.0000 0.9456(5) 0.2323(2) 0.045(2) Uani d S 1.00 O
O6 0.04584(9) 0.5725(2) 0.10821(13) 0.0339(7) Uani d . 1.00 O
O7 0.08404(9) 0.4602(2) 0.16055(12) 0.0378(8) Uani d . 1.00 O
O8 0.16030(10) 0.4789(2) 0.15927(12) 0.0336(7) Uani d . 1.00 O
O9 0.0000 0.4255(4) 0.2111(2) 0.0310(10) Uani d S 1.00 O
O10 0.0000 0.3469(4) 0.0814(2) 0.050(2) Uani d S 1.00 O
O11 0.0000 0.8754(4) 0.5788(2) 0.054(2) Uani d S 1.00 O
O12 0.07014(13) 0.8725(4) 0.1829(2) 0.0868(15) Uani d . 1.00 O
O13 0.05774(10) 0.2922(2) 0.26096(12) 0.0363(7) Uani d . 1.00 O
O14 0.0000 0.3962(5) -0.0239(2) 0.159(5) Uani d S 1.00 O
N1 0.0000 1.0402(7) 0.5339(3) 0.064(2) Uani d S 1.00 N
N2 0.1011(2) 0.7350(5) 0.2327(2) 0.0820(18) Uani d . 1.00 N
N3A 0.12158(17) 0.2563(5) 0.2336(2) 0.029630(15) Uiso d P 0.60 N
N3B 0.1041(3) 0.2241(8) 0.2063(4) 0.03589(3) Uiso d P 0.40 N
N4 0.0000 0.4710(10) -0.1054(4) 0.082(3) Uani d S 1.00 N
C1 0.08113(12) 0.9631(4) 0.33333(18) 0.0286(9) Uani d . 1.00 C
C2 0.11818(13) 0.9079(3) 0.35826(17) 0.0259(9) Uani d . 1.00 C
C3 0.15723(13) 0.9408(3) 0.33929(17) 0.0273(9) Uani d . 1.00 C
C4 0.19238(13) 0.8887(3) 0.36290(16) 0.0256(9) Uani d . 1.00 C
C5 0.18613(13) 0.8030(3) 0.40276(18) 0.0297(9) Uani d . 1.00 C
C6 0.14764(14) 0.7675(3) 0.42154(17) 0.0283(9) Uani d . 1.00 C
C7 0.11395(14) 0.8221(3) 0.39812(17) 0.0287(10) Uani d . 1.00 C
C8 0.23590(14) 0.9205(3) 0.3427(2) 0.0325(10) Uani d . 1.00 C
C9 0.24290(13) 1.0498(3) 0.3442(2) 0.0326(10) Uani d . 1.00 C
C10 0.26879(14) 0.8652(4) 0.3794(2) 0.0372(11) Uani d . 1.00 C
C11 0.24162(13) 0.8762(3) 0.28242(18) 0.0342(10) Uani d . 1.00 C
C12 0.14218(14) 0.6736(3) 0.46439(19) 0.0342(10) Uani d . 1.00 C
C13 0.1231(2) 0.7201(5) 0.5172(2) 0.0599(16) Uani d . 1.00 C
C14 0.18199(17) 0.6187(4) 0.4817(2) 0.0510(14) Uani d . 1.00 C
C15 0.1158(2) 0.5789(4) 0.4392(2) 0.071(2) Uani d . 1.00 C
C16 0.08039(13) 0.5382(3) 0.1254(2) 0.0301(10) Uani d . 1.00 C
C17 0.11753(12) 0.5950(3) 0.10210(17) 0.0261(8) Uani d . 1.00 C
C18 0.15705(12) 0.5597(3) 0.11990(17) 0.0262(9) Uani d . 1.00 C
C19 0.19214(13) 0.6113(3) 0.09743(16) 0.0261(9) Uani d . 1.00 C
C20 0.18679(12) 0.6970(3) 0.05703(18) 0.0274(8) Uani d . 1.00 C
C21 0.14765(13) 0.7339(3) 0.03920(16) 0.0266(9) Uani d . 1.00 C
C22 0.11336(13) 0.6802(3) 0.06157(18) 0.0291(9) Uani d . 1.00 C
C23 0.23531(12) 0.5765(3) 0.11715(17) 0.0263(9) Uani d . 1.00 C
C24 0.24107(13) 0.6143(4) 0.17777(19) 0.0362(10) Uani d . 1.00 C
C25 0.26941(13) 0.6331(3) 0.0812(2) 0.0337(10) Uani d . 1.00 C
C26 0.24217(13) 0.4476(3) 0.1126(2) 0.0356(11) Uani d . 1.00 C
C27 0.14222(14) 0.8288(3) -0.00504(17) 0.0328(10) Uani d . 1.00 C
C28 0.11674(16) 0.9237(3) 0.0185(2) 0.0459(12) Uani d . 1.00 C
C29 0.18360(16) 0.8808(4) -0.0229(2) 0.0458(12) Uani d . 1.00 C
C30 0.12179(17) 0.7776(4) -0.05677(19) 0.0435(12) Uani d . 1.00 C
C31 0.0000 0.9334(8) 0.5364(4) 0.058(2) Uani d S 1.00 C
C32 0.0000 0.8709(8) 0.4774(3) 0.070(3) Uani d S 1.00 C
C33 0.0000 1.1030(7) 0.5871(4) 0.067(3) Uani d S 1.00 C
C34 0.0000 1.1067(9) 0.4812(5) 0.111(5) Uani d S 1.00 C
C35 0.10277(18) 0.8294(6) 0.1973(2) 0.0621(17) Uani d . 1.00 C
C36 0.14168(18) 0.8656(5) 0.1784(2) 0.0644(16) Uani d . 1.00 C
C37 0.0599(3) 0.6996(8) 0.2485(4) 0.164(5) Uani d . 1.00 C
C38 0.1390(2) 0.6872(5) 0.2560(2) 0.073(2) Uani d . 1.00 C
C39A 0.08180(18) 0.2467(6) 0.2258(3) 0.025720(15) Uiso d P 0.60 C
C39B 0.0945(3) 0.2821(10) 0.2534(5) 0.03516(3) Uiso d P 0.40 C
C40 0.06725(17) 0.1809(4) 0.1741(2) 0.0483(13) Uani d . 1.00 C
C41 0.13389(18) 0.3184(4) 0.2860(2) 0.0529(14) Uani d . 1.00 C
C42 0.14965(16) 0.2045(4) 0.1909(2) 0.0528(15) Uani d . 1.00 C
C43 0.0000 0.4787(8) -0.0527(4) 0.060(2) Uani d S 1.00 C
C44 0.0000 0.5921(8) -0.0274(5) 0.093(4) Uani d S 1.00 C
C45 0.0000 0.3663(14) -0.1295(5) 0.117(6) Uani d S 1.00 C
C46 0.0000 0.5627(19) -0.1404(6) 0.291(18) Uani d S 1.00 C
H5 0.2096 0.7666 0.4180 0.036 Uiso c . 1.00 H
H7 0.0873 0.8003 0.4097 0.034 Uiso c . 1.00 H
H20 0.2104 0.7315 0.0411 0.033 Uiso c . 1.00 H
H22 0.0868 0.7016 0.0492 0.035 Uiso c . 1.00 H
H3O 0.1320 1.0345 0.2914 0.062 Uiso d . 1.00 H
H5O 0.0223 0.9032 0.2162 0.062 Uiso d . 1.00 H
H9O 0.0229 0.3878 0.2246 0.062 Uiso d . 1.00 H
H9A 0.2695 1.0669 0.3295 0.0391 Uiso c R 1.00 H
H9B 0.2224 1.0870 0.3220 0.0391 Uiso c R 1.00 H
H9C 0.2411 1.0762 0.3821 0.0391 Uiso c R 1.00 H
H10A 0.2679 0.7840 0.3748 0.0446 Uiso c R 1.00 H
H10B 0.2953 0.8930 0.3686 0.0446 Uiso c R 1.00 H
H10C 0.2638 0.8841 0.4179 0.0446 Uiso c R 1.00 H
H11A 0.2378 0.7952 0.2818 0.0410 Uiso c R 1.00 H
H11B 0.2219 0.9117 0.2583 0.0410 Uiso c R 1.00 H
H11C 0.2687 0.8943 0.2697 0.0410 Uiso c R 1.00 H
H13A 0.1197 0.6594 0.5437 0.0719 Uiso c R 1.00 H
H13B 0.1407 0.7774 0.5329 0.0719 Uiso c R 1.00 H
H13C 0.0969 0.7529 0.5087 0.0719 Uiso c R 1.00 H
H14A 0.1765 0.5561 0.5063 0.0612 Uiso c R 1.00 H
H14B 0.1961 0.5915 0.4492 0.0612 Uiso c R 1.00 H
H14C 0.1987 0.6738 0.5006 0.0612 Uiso c R 1.00 H
H15A 0.1295 0.5473 0.4073 0.0849 Uiso c R 1.00 H
H15B 0.0899 0.6098 0.4279 0.0849 Uiso c R 1.00 H
H15C 0.1115 0.5203 0.4666 0.0849 Uiso c R 1.00 H
H24A 0.2679 0.5933 0.1903 0.0435 Uiso c R 1.00 H
H24B 0.2380 0.6955 0.1802 0.0435 Uiso c R 1.00 H
H24C 0.2209 0.5781 0.2009 0.0435 Uiso c R 1.00 H
H25A 0.2957 0.6046 0.0926 0.0404 Uiso c R 1.00 H
H25B 0.2650 0.6153 0.0425 0.0404 Uiso c R 1.00 H
H25C 0.2686 0.7141 0.0863 0.0404 Uiso c R 1.00 H
H26A 0.2369 0.4233 0.0750 0.0427 Uiso c R 1.00 H
H26B 0.2700 0.4300 0.1223 0.0427 Uiso c R 1.00 H
H26C 0.2240 0.4088 0.1377 0.0427 Uiso c R 1.00 H
H28A 0.1134 0.9820 -0.0092 0.0550 Uiso c R 1.00 H
H28B 0.1302 0.9552 0.0507 0.0550 Uiso c R 1.00 H
H28C 0.0904 0.8947 0.0292 0.0550 Uiso c R 1.00 H
H29A 0.1789 0.9407 -0.0495 0.0550 Uiso c R 1.00 H
H29B 0.1973 0.9113 0.0093 0.0550 Uiso c R 1.00 H
H29C 0.2003 0.8229 -0.0396 0.0550 Uiso c R 1.00 H
H30A 0.0951 0.7501 -0.0471 0.0521 Uiso c R 1.00 H
H30B 0.1381 0.7157 -0.0706 0.0521 Uiso c R 1.00 H
H30C 0.1194 0.8350 -0.0852 0.0521 Uiso c R 1.00 H
H33A -0.0156 1.0615 0.6143 0.0807 Uiso c PR 0.50 H
H33B -0.0120 1.1768 0.5816 0.0807 Uiso c PR 0.50 H
H33C 0.0276 1.1117 0.6001 0.0807 Uiso c PR 0.50 H
H36A 0.1567 0.8978 0.2091 0.0773 Uiso c R 1.00 H
H36B 0.1383 0.9220 0.1497 0.0773 Uiso c R 1.00 H
H36C 0.1564 0.8016 0.1636 0.0773 Uiso c R 1.00 H
H37A 0.0522 0.7366 0.2827 0.1971 Uiso c R 1.00 H
H37B 0.0410 0.7204 0.2195 0.1971 Uiso c R 1.00 H
H37C 0.0593 0.6185 0.2537 0.1971 Uiso c R 1.00 H
H38A 0.1410 0.6081 0.2461 0.0871 Uiso c R 1.00 H
H38B 0.1387 0.6946 0.2959 0.0871 Uiso c R 1.00 H
H38C 0.1621 0.7276 0.2411 0.0871 Uiso c R 1.00 H
H32A 0.0000 0.7899 0.4830 0.084 Uiso c SR 1.00 H
H32B 0.0242 0.8914 0.4571 0.084 Uiso c R 1.00 H
H34A 0.0000 1.1866 0.4898 0.133 Uiso c SR 1.00 H
H34B -0.0242 1.0892 0.4602 0.133 Uiso c R 1.00 H
H40AA 0.0640 0.1027 0.1833 0.058 Uiso c P 0.60 H
H40AB 0.0869 0.1884 0.1451 0.058 Uiso c P 0.60 H
H40AC 0.0418 0.2109 0.1618 0.058 Uiso c P 0.60 H
H41AA 0.1364 0.3974 0.2783 0.064 Uiso c P 0.60 H
H41AB 0.1594 0.2897 0.2989 0.064 Uiso c P 0.60 H
H41AC 0.1136 0.3071 0.3140 0.064 Uiso c P 0.60 H
H42AA 0.1556 0.1280 0.2011 0.063 Uiso c P 0.60 H
H42AB 0.1744 0.2470 0.1893 0.063 Uiso c P 0.60 H
H42AC 0.1368 0.2056 0.1554 0.063 Uiso c P 0.60 H
H40BA 0.0602 0.1068 0.1869 0.058 Uiso c P 0.40 H
H40BB 0.0737 0.1779 0.1354 0.058 Uiso c P 0.40 H
H40BC 0.0448 0.2310 0.1798 0.058 Uiso c P 0.40 H
H41BA 0.1422 0.3921 0.2742 0.064 Uiso c P 0.40 H
H41BB 0.1552 0.2653 0.2788 0.064 Uiso c P 0.40 H
H41BC 0.1282 0.3198 0.3250 0.064 Uiso c P 0.40 H
H42BA 0.1591 0.2658 0.1685 0.063 Uiso c P 0.40 H
H42BB 0.1522 0.1351 0.1708 0.063 Uiso c P 0.40 H
H42BC 0.1655 0.2005 0.2241 0.063 Uiso c P 0.40 H
H44A 0.0277 0.6150(7) -0.0198(11) 0.1121 Uiso c PR 0.50 H
H44B -0.0124 0.6454(18) -0.0527(8) 0.1121 Uiso c PR 0.50 H
H44C -0.0153 0.5903(10) 0.0069(5) 0.1121 Uiso c PR 0.50 H
H45A 0.0277 0.3413 -0.1348 0.1405 Uiso c PR 0.50 H
H45B -0.0136 0.3701 -0.1649 0.1405 Uiso c PR 0.50 H
H45C -0.0141 0.3134 -0.1056 0.1405 Uiso c PR 0.50 H
H46A -0.0274 0.5839 -0.1486 0.350 Uiso c P 0.50 H
H46B 0.0137 0.5433 -0.1741 0.350 Uiso c P 0.50 H
H46C 0.0137 0.6246 -0.1230 0.350 Uiso c P 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 O1 . 2_555 101.47(13) yes
O1 ZN1 O4 . . 112.96(11) yes
O1 ZN1 O5 . . 110.88(13) yes
O1 ZN1 O4 2_555 . 112.96(11) no
O1 ZN1 O5 2_555 . 110.88(13) no
O4 ZN1 O5 . . 107.7(2) yes
O6 ZN2 O6 . 2_555 100.57(12) yes
O6 ZN2 O9 . . 117.97(11) yes
O6 ZN2 O10 . . 104.46(12) yes
O6 ZN2 O9 2_555 . 117.97(11) no
O6 ZN2 O10 2_555 . 104.46(12) no
O9 ZN2 O10 . . 109.78(18) yes
ZN1 O1 C1 . . 113.9(2) yes
C3 O3 H3O . . 99.2 no
ZN1 O5 H5O . . 122.3 no
ZN1 O5 H5O . 2_555 122.3 no
H5O O5 H5O . 2_555 98.4 no
ZN2 O6 C16 . . 114.1(2) yes
ZN2 O9 H9O . . 118.9 no
ZN2 O9 H9O . 2_555 118.9 no
H9O O9 H9O . 2_555 107.6 no
C31 N1 C33 . . 117.3(8) no
C31 N1 C34 . . 124.5(8) no
C33 N1 C34 . . 118.2(7) no
C35 N2 C37 . . 114.8(6) no
C35 N2 C38 . . 120.0(5) no
C37 N2 C38 . . 124.8(6) no
C39A N3A C41 . . 115.0(5) no
C39A N3A C42 . . 118.1(5) no
C41 N3A C42 . . 126.9(4) no
C39B N3B C40 . . 114.0(8) no
C39B N3B C42 . . 119.7(8) no
C40 N3B C42 . . 126.3(7) no
C43 N4 C45 . . 119.2(10) no
C43 N4 C46 . . 123.8(12) no
C45 N4 C46 . . 117.0(10) no
O1 C1 O2 . . 122.2(3) no
O1 C1 C2 . . 117.1(3) no
O2 C1 C2 . . 120.7(3) no
C1 C2 C3 . . 119.0(3) no
C1 C2 C7 . . 120.3(4) no
C3 C2 C7 . . 120.6(4) no
O3 C3 C2 . . 120.4(3) no
O3 C3 C4 . . 120.4(3) no
C2 C3 C4 . . 119.1(3) no
C3 C4 C5 . . 117.5(4) no
C3 C4 C8 . . 121.0(3) no
C5 C4 C8 . . 121.3(3) no
C4 C5 C6 . . 124.3(4) no
C4 C5 H5 . . 117.9 no
C6 C5 H5 . . 117.9 no
C5 C6 C7 . . 116.4(3) no
C5 C6 C12 . . 122.6(4) no
C7 C6 C12 . . 120.9(4) no
C2 C7 C6 . . 122.0(4) no
C2 C7 H7 . . 119.0 no
C6 C7 H7 . . 119.0 no
C4 C8 C9 . . 111.6(3) no
C4 C8 C10 . . 111.3(3) no
C4 C8 C11 . . 108.8(3) no
C9 C8 C10 . . 107.5(3) no
C9 C8 C11 . . 109.7(3) no
C10 C8 C11 . . 108.0(3) 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 H10B . . 109.5 no
C8 C10 H10C . . 109.5 no
H10A C10 H10B . . 109.5 no
H10A C10 H10C . . 109.5 no
H10B C10 H10C . . 109.5 no
C8 C11 H11A . . 109.5 no
C8 C11 H11B . . 109.5 no
C8 C11 H11C . . 109.5 no
H11A C11 H11B . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
C6 C12 C13 . . 110.6(3) no
C6 C12 C14 . . 113.2(4) no
C6 C12 C15 . . 109.1(4) no
C13 C12 C14 . . 106.2(4) no
C13 C12 C15 . . 111.1(4) no
C14 C12 C15 . . 106.5(4) no
C12 C13 H13A . . 109.5 no
C12 C13 H13B . . 109.5 no
C12 C13 H13C . . 109.5 no
H13A C13 H13B . . 109.5 no
H13A C13 H13C . . 109.5 no
H13B C13 H13C . . 109.5 no
C12 C14 H14A . . 109.5 no
C12 C14 H14B . . 109.5 no
C12 C14 H14C . . 109.5 no
H14A C14 H14B . . 109.5 no
H14A C14 H14C . . 109.5 no
H14B C14 H14C . . 109.5 no
C12 C15 H15A . . 109.5 no
C12 C15 H15B . . 109.5 no
C12 C15 H15C . . 109.5 no
H15A C15 H15B . . 109.5 no
H15A C15 H15C . . 109.5 no
H15B C15 H15C . . 109.5 no
O6 C16 O7 . . 122.4(4) no
O6 C16 C17 . . 117.5(3) no
O7 C16 C17 . . 120.1(3) no
C16 C17 C18 . . 119.8(3) no
C16 C17 C22 . . 119.9(3) no
C18 C17 C22 . . 120.3(3) no
O8 C18 C17 . . 119.3(3) no
O8 C18 C19 . . 120.6(3) no
C17 C18 C19 . . 120.1(3) no
C18 C19 C20 . . 118.1(3) no
C18 C19 C23 . . 121.0(3) no
C20 C19 C23 . . 120.9(3) no
C19 C20 C21 . . 122.6(3) no
C19 C20 H20 . . 118.7 no
C21 C20 H20 . . 118.7 no
C20 C21 C22 . . 118.2(3) no
C20 C21 C27 . . 122.0(3) no
C22 C21 C27 . . 119.8(3) no
C17 C22 C21 . . 120.8(4) no
C17 C22 H22 . . 119.6 no
C21 C22 H22 . . 119.6 no
C19 C23 C24 . . 109.0(3) no
C19 C23 C25 . . 111.8(3) no
C19 C23 C26 . . 111.9(3) no
C24 C23 C25 . . 108.2(3) no
C24 C23 C26 . . 109.6(3) no
C25 C23 C26 . . 106.1(3) no
C23 C24 H24A . . 109.5 no
C23 C24 H24B . . 109.5 no
C23 C24 H24C . . 109.5 no
H24A C24 H24B . . 109.5 no
H24A C24 H24C . . 109.5 no
H24B C24 H24C . . 109.5 no
C23 C25 H25A . . 109.5 no
C23 C25 H25B . . 109.5 no
C23 C25 H25C . . 109.5 no
H25A C25 H25B . . 109.5 no
H25A C25 H25C . . 109.5 no
H25B C25 H25C . . 109.5 no
C23 C26 H26A . . 109.5 no
C23 C26 H26B . . 109.5 no
C23 C26 H26C . . 109.5 no
H26A C26 H26B . . 109.5 no
H26A C26 H26C . . 109.5 no
H26B C26 H26C . . 109.5 no
C21 C27 C28 . . 110.0(3) no
C21 C27 C29 . . 112.0(3) no
C21 C27 C30 . . 108.7(3) no
C28 C27 C29 . . 107.2(3) no
C28 C27 C30 . . 110.7(4) no
C29 C27 C30 . . 108.3(3) no
C27 C28 H28A . . 109.5 no
C27 C28 H28B . . 109.5 no
C27 C28 H28C . . 109.5 no
H28A C28 H28B . . 109.5 no
H28A C28 H28C . . 109.5 no
H28B C28 H28C . . 109.5 no
C27 C29 H29A . . 109.5 no
C27 C29 H29B . . 109.5 no
C27 C29 H29C . . 109.5 no
H29A C29 H29B . . 109.5 no
H29A C29 H29C . . 109.5 no
H29B C29 H29C . . 109.5 no
C27 C30 H30A . . 109.5 no
C27 C30 H30B . . 109.5 no
C27 C30 H30C . . 109.5 no
H30A C30 H30B . . 109.5 no
H30A C30 H30C . . 109.5 no
H30B C30 H30C . . 109.5 no
O11 C31 N1 . . 126.6(9) no
O11 C31 C32 . . 118.6(7) no
N1 C31 C32 . . 114.7(8) no
C31 C32 H32A . . 109.5 no
C31 C32 H32A . 2_555 109.5 no
C31 C32 H32B . . 109.5 no
C31 C32 H32B . 2_555 109.5 no
H32A C32 H32B . . 109.5 no
H32A C32 H32B 2_555 2_555 109.5 no
N1 C33 H33A . . 109.5 no
N1 C33 H33A . 2_555 109.5 no
N1 C33 H33B . . 109.5 no
N1 C33 H33B . 2_555 109.5 no
N1 C33 H33C . . 109.5 no
N1 C33 H33C . 2_555 109.5 no
H33A C33 H33B . . 109.5 no
H33A C33 H33C . . 109.5 no
H33A C33 H33B 2_555 2_555 109.5 no
H33A C33 H33C 2_555 2_555 109.5 no
H33B C33 H33C . . 109.5 no
H33B C33 H33C 2_555 2_555 109.5 no
N1 C34 H34A . . 109.5 no
N1 C34 H34A . 2_555 109.5 no
N1 C34 H34B . . 109.5 no
N1 C34 H34B . 2_555 109.5 no
H34A C34 H34B . . 109.5 no
H34A C34 H34B 2_555 2_555 109.5 no
O12 C35 N2 . . 117.6(5) no
O12 C35 C36 . . 124.5(6) no
N2 C35 C36 . . 117.9(5) no
C35 C36 H36A . . 109.5 no
C35 C36 H36B . . 109.5 no
C35 C36 H36C . . 109.5 no
H36A C36 H36B . . 109.5 no
H36A C36 H36C . . 109.5 no
H36B C36 H36C . . 109.5 no
N2 C37 H37A . . 109.5 no
N2 C37 H37B . . 109.5 no
N2 C37 H37C . . 109.5 no
H37A C37 H37B . . 109.5 no
H37A C37 H37C . . 109.5 no
H37B C37 H37C . . 109.5 no
N2 C38 H38A . . 109.5 no
N2 C38 H38B . . 109.5 no
N2 C38 H38C . . 109.5 no
H38A C38 H38B . . 109.5 no
H38A C38 H38C . . 109.5 no
H38B C38 H38C . . 109.5 no
O13 C39A N3A . . 118.7(6) no
O13 C39A C40 . . 123.7(5) no
N3A C39A C40 . . 117.6(6) no
O13 C39B N3B . . 113.7(10) no
O13 C39B C41 . . 135.2(9) no
N3B C39B C41 . . 111.1(9) no
C39A C40 H40AA . . 109.5 no
C39A C40 H40AB . . 109.5 no
C39A C40 H40AC . . 109.5 no
H40AA C40 H40AB . . 109.5 no
H40AA C40 H40AC . . 109.5 no
H40AB C40 H40AC . . 109.5 no
N3A C41 H41AA . . 109.5 no
N3A C41 H41AB . . 109.5 no
N3A C41 H41AC . . 109.5 no
H41AA C41 H41AB . . 109.5 no
H41AA C41 H41AC . . 109.5 no
H41AB C41 H41AC . . 109.5 no
N3A C42 H42AA . . 109.5 no
N3A C42 H42AB . . 109.5 no
N3A C42 H42AC . . 109.5 no
H42AA C42 H42AB . . 109.5 no
H42AA C42 H42AC . . 109.5 no
H42AB C42 H42AC . . 109.5 no
N3B C40 H40BA . . 109.5 no
N3B C40 H40BB . . 109.5 no
N3B C40 H40BC . . 109.5 no
H40BA C40 H40BB . . 109.5 no
H40BA C40 H40BC . . 109.5 no
H40BB C40 H40BC . . 109.5 no
C39B C41 H41BA . . 109.5 no
C39B C41 H41BB . . 109.5 no
C39B C41 H41BC . . 109.5 no
H41BA C41 H41BB . . 109.5 no
H41BA C41 H41BC . . 109.5 no
H41BB C41 H41BC . . 109.5 no
N3B C42 H42BA . . 109.5 no
N3B C42 H42BB . . 109.5 no
N3B C42 H42BC . . 109.5 no
H42BA C42 H42BB . . 109.5 no
H42BA C42 H42BC . . 109.5 no
H42BB C42 H42BC . . 109.5 no
O14 C43 N4 . . 121.3(10) no
O14 C43 C44 . . 120.1(9) no
N4 C43 C44 . . 118.5(9) no
C43 C44 H44A . . 109.5 no
C43 C44 H44A . 2_555 109.5 no
C43 C44 H44B . . 109.5 no
C43 C44 H44B . 2_555 109.5 no
C43 C44 H44C . . 109.5 no
C43 C44 H44C . 2_555 109.5 no
H44A C44 H44B . . 109.5 no
H44A C44 H44C . . 109.5 no
H44A C44 H44B 2_555 2_555 109.5 no
H44A C44 H44C 2_555 2_555 109.5 no
H44B C44 H44C . . 109.5 no
H44B C44 H44C 2_555 2_555 109.5 no
N4 C45 H45A . . 109.5 no
N4 C45 H45A . 2_555 109.5 no
N4 C45 H45B . . 109.5 no
N4 C45 H45B . 2_555 109.5 no
N4 C45 H45C . . 109.5 no
N4 C45 H45C . 2_555 109.5 no
H45A C45 H45B . . 109.5 no
H45A C45 H45C . . 109.5 no
H45A C45 H45B 2_555 2_555 109.5 no
H45A C45 H45C 2_555 2_555 109.5 no
H45B C45 H45C . . 109.5 no
H45B C45 H45C 2_555 2_555 109.5 no
N4 C46 H46A . . 109.5 ?
N4 C46 H46A . 2_555 109.5 no
N4 C46 H46B . . 109.5 no
N4 C46 H46B . 2_555 109.5 no
N4 C46 H46C . . 109.5 no
N4 C46 H46C . 2_555 109.5 no
H46A C46 H46B . . 109.5 no
H46A C46 H46C . . 109.5 no
H46A C46 H46B 2_555 2_555 109.5 no
H46A C46 H46C 2_555 2_555 109.5 no
H46B C46 H46C . . 109.5 no
H46B C46 H46C 2_555 2_555 109.5 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 . 1.950(3) yes
Zn1 O1 2_555 1.950(3) no
Zn1 O4 . 1.977(4) yes
Zn1 O5 . 1.961(5) yes
Zn2 O6 . 1.947(3) yes
Zn2 O6 2_555 1.947(3) no
Zn2 O9 . 1.973(5) yes
Zn2 O10 . 1.986(5) yes
O1 C1 . 1.279(5) yes
O2 C1 . 1.246(5) yes
O3 C3 . 1.346(5) yes
O3 H3O . 0.983 no
O5 H5O . 0.962 no
O5 H5O 2_555 0.962 no
O6 C16 . 1.267(5) yes
O7 C16 . 1.250(5) yes
O8 C18 . 1.341(5) yes
O9 H9O . 0.927 no
O9 H9O 2_555 0.927 no
O11 C31 . 1.222(11) no
O12 C35 . 1.229(7) no
O13 C39A . 1.269(7) no
O13 C39B . 1.219(12) no
O14 C43 . 1.188(11) no
N1 C31 . 1.255(12) no
N1 C33 . 1.471(12) no
N1 C34 . 1.483(14) no
N2 C35 . 1.396(9) no
N2 C37 . 1.459(12) no
N2 C38 . 1.469(9) no
N3A C39A . 1.318(8) no
N3A C41 . 1.505(8) no
N3A C42 . 1.502(8) no
N3B C39B . 1.354(15) no
N3B C40 . 1.517(11) no
N3B C42 . 1.550(11) no
N4 C43 . 1.265(14) no
N4 C45 . 1.358(19) no
N4 C46 . 1.36(2) no
C1 C2 . 1.497(6) no
C2 C3 . 1.408(6) no
C2 C7 . 1.394(5) no
C3 C4 . 1.418(6) no
C4 C5 . 1.401(5) no
C4 C8 . 1.548(6) no
C5 C6 . 1.399(6) no
C5 H5 . 0.950 no
C6 C7 . 1.392(6) no
C6 C12 . 1.517(6) no
C7 H7 . 0.950 no
C8 C9 . 1.535(6) no
C8 C10 . 1.533(6) no
C8 C11 . 1.545(6) no
C9 H9A . 0.960 no
C9 H9B . 0.960 no
C9 H9C . 0.960 no
C10 H10A . 0.960 no
C10 H10B . 0.960 no
C10 H10C . 0.960 no
C11 H11A . 0.960 no
C11 H11B . 0.960 no
C11 H11C . 0.960 no
C12 C13 . 1.512(7) no
C12 C14 . 1.509(7) no
C12 C15 . 1.530(7) no
C13 H13A . 0.960 no
C13 H13B . 0.960 no
C13 H13C . 0.960 no
C14 H14A . 0.960 no
C14 H14B . 0.960 no
C14 H14C . 0.960 no
C15 H15A . 0.960 no
C15 H15B . 0.960 no
C15 H15C . 0.960 no
C16 C17 . 1.493(6) no
C17 C18 . 1.421(5) no
C17 C22 . 1.400(5) no
C18 C19 . 1.404(6) no
C19 C20 . 1.407(5) no
C19 C23 . 1.543(6) no
C20 C21 . 1.416(6) no
C20 H20 . 0.950 no
C21 C22 . 1.392(6) no
C21 C27 . 1.547(5) no
C22 H22 . 0.950 no
C23 C24 . 1.529(6) no
C23 C25 . 1.557(6) no
C23 C26 . 1.533(5) no
C24 H24A . 0.960 no
C24 H24B . 0.960 no
C24 H24C . 0.960 no
C25 H25A . 0.960 no
C25 H25B . 0.960 no
C25 H25C . 0.960 no
C26 H26A . 0.960 no
C26 H26B . 0.960 no
C26 H26C . 0.960 no
C27 C28 . 1.501(6) no
C27 C29 . 1.544(7) no
C27 C30 . 1.529(6) no
C28 H28A . 0.960 no
C28 H28B . 0.960 no
C28 H28C . 0.960 no
C29 H29A . 0.960 no
C29 H29B . 0.960 no
C29 H29C . 0.960 no
C30 H30A . 0.960 no
C30 H30B . 0.960 no
C30 H30C . 0.960 no
C31 C32 . 1.591(12) no
C32 H32A . 0.960 no
C32 H32A 2_555 0.960 no
C32 H32B . 0.960 no
C32 H32B 2_555 0.960 no
C33 H33A . 0.960 no
C33 H33A 2_555 0.960 no
C33 H33B . 0.960 no
C33 H33B 2_555 0.960 no
C33 H33C . 0.960 no
C33 H33C 2_555 0.960 no
C34 H34A . 0.960 no
C34 H34A 2_555 0.960 no
C34 H34B . 0.960 no
C34 H34B 2_555 0.960 no
C35 C36 . 1.415(8) no
C36 H36A . 0.960 no
C36 H36B . 0.960 no
C36 H36C . 0.960 no
C37 H37A . 0.960 no
C37 H37B . 0.960 no
C37 H37C . 0.960 no
C38 H38A . 0.960 no
C38 H38B . 0.960 no
C38 H38C . 0.960 no
C39A C40 . 1.535(9) no
C39B C41 . 1.565(13) no
C40 H40AA . 0.950 no
C40 H40AB . 0.950 no
C40 H40AC . 0.950 no
C41 H41AA . 0.950 no
C41 H41AB . 0.950 no
C41 H41AC . 0.950 no
C42 H42AA . 0.950 no
C42 H42AB . 0.950 no
C42 H42AC . 0.950 no
C40 H40BA . 0.950 no
C40 H40BB . 0.950 no
C40 H40BC . 0.950 no
C41 H41BA . 0.950 no
C41 H41BB . 0.950 no
C41 H41BC . 0.950 no
C42 H42BA . 0.950 no
C42 H42BB . 0.950 no
C42 H42BC . 0.950 no
C43 C44 . 1.463(14) no
C44 H44A . 0.960 no
C44 H44A 2_555 0.960 no
C44 H44B . 0.960 no
C44 H44B 2_555 0.960 no
C44 H44C . 0.960 no
C44 H44C 2_555 0.960 no
C45 H45A . 0.960 no
C45 H45A 2_555 0.960 no
C45 H45B . 0.960 no
C45 H45B 2_555 0.960 no
C45 H45C . 0.960 no
C45 H45C 2_555 0.960 no
C46 H46A . 0.950 ?
C46 H46A 55502 0.950 ?
C46 H46B . 0.950 ?
C46 H46B 55502 0.950 ?
C46 H46C . 0.950 ?
C46 H46C 55502 0.950 ?
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
O4 O13 2.703(4) 1_565 no
O4 O13 2.703(4) 2_565 no
O5 O12 2.717(5) . no
O5 O12 2.717(5) 2_555 no
O9 O13 2.725(4) . no
O9 O13 2.725(4) 2_555 no
O10 O11 2.610(7) 3_564 no
O10 O14 2.585(8) . no
O11 O10 2.610(7) 3_565 no
O12 O5 2.717(5) . no
O13 O4 2.703(4) 1_545 no
O13 O9 2.725(4) . no
O14 O10 2.585(8) . no
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_publ_flag
O3 H3O O2 0.98 1.55 2.507(4) 163 yes
O5 H5O O12 0.96 1.79 2.717(5) 161 yes
O9 H9O O13 0.93 1.82 2.725(4) 165 yes
