#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/54/2015427.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_2015427
loop_
_publ_author_name
'Howard, Ruth H.'
'Bochmann, Manfred'
'Wright, Joseph A.'
_publ_section_title
;{Bis(3,5-Di-tert-butyl-2-oxidobenzyl)[2-(N,N-dimethylamino)ethyl]amine-κ⁴N,N',O,O'}zinc(II)
 and
 {bis(3-tert-butyl-5-methyl-2-oxidobenzyl)[2-(N,N-dimethylamino)ethyl]amine-κ⁴N,N',O,O'}(tetrahdyrofuran)zinc(II)
;
_journal_coeditor_code           FG3023
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m293
_journal_page_last               m296
_journal_paper_doi               10.1107/S0108270106018695
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C34 H54 N2 O2)]'
_chemical_formula_moiety         'C34 H54 N2 O2 Zn'
_chemical_formula_sum            'C34 H54 N2 O2 Zn'
_chemical_formula_weight         588.16
_chemical_name_common            'Compound (II)'
_chemical_name_systematic
;
{Bis(3,5-Di-tert-butyl-2-oxidobenzyl)[2-(N,N-dimethylamino)ethyl]amine-
κ⁴N,N',O,O'}zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.747(7)
_cell_angle_beta                 102.467(7)
_cell_angle_gamma                96.879(8)
_cell_formula_units_Z            4
_cell_length_a                   12.9275(12)
_cell_length_b                   14.0002(13)
_cell_length_c                   19.6729(14)
_cell_measurement_reflns_used    15277
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.65
_cell_volume                     3367.8(5)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       'Thin slice φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         15272
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                8001
_reflns_number_total             15272
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3023.cif
_cod_data_source_block           II
_cod_database_code               2015427
_cod_database_fobs_code          2015427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.21611(2) 0.06073(2) 0.826370(15) 0.02147(8) Uani d . 1 . .
Zn Zn2 0.83543(2) 0.48447(2) 0.314827(15) 0.02080(8) Uani d . 1 . .
C C101 0.32137(19) 0.01416(17) 0.71210(13) 0.0256(6) Uani d . 1 . .
H H10A 0.3196 -0.0032 0.6607 0.031 Uiso calc R 1 . .
H H10B 0.3589 -0.0332 0.7354 0.031 Uiso calc R 1 . .
C C102 0.38484(19) 0.11712(16) 0.74353(12) 0.0207(6) Uani d . 1 . .
C C103 0.40703(19) 0.15618(17) 0.81766(12) 0.0197(6) Uani d . 1 . .
C C104 0.47591(19) 0.24934(17) 0.84629(12) 0.0206(6) Uani d . 1 . .
C C105 0.51285(19) 0.29836(17) 0.79840(12) 0.0226(6) Uani d . 1 . .
H H105 0.5580 0.3606 0.8174 0.027 Uiso calc R 1 . .
C C106 0.48846(19) 0.26283(17) 0.72477(12) 0.0217(6) Uani d . 1 A .
C C107 0.42495(19) 0.17083(18) 0.69919(13) 0.0236(6) Uani d . 1 . .
H H107 0.4080 0.1431 0.6494 0.028 Uiso calc R 1 . .
C C108 0.50685(19) 0.29201(17) 0.92665(12) 0.0234(6) Uani d . 1 . .
C C109 0.5824(2) 0.39143(19) 0.94640(13) 0.0383(8) Uani d . 1 . .
H H10C 0.6475 0.3832 0.9296 0.057 Uiso calc R 1 . .
H H10D 0.6018 0.4153 0.9983 0.057 Uiso calc R 1 . .
H H10E 0.5461 0.4392 0.9239 0.057 Uiso calc R 1 . .
C C110 0.5659(2) 0.22020(18) 0.96521(13) 0.0289(6) Uani d . 1 . .
H H11A 0.5181 0.1569 0.9557 0.043 Uiso calc R 1 . .
H H11B 0.5871 0.2481 1.0167 0.043 Uiso calc R 1 . .
H H11C 0.6302 0.2101 0.9477 0.043 Uiso calc R 1 . .
C C111 0.4072(2) 0.30963(18) 0.95451(13) 0.0292(6) Uani d . 1 . .
H H11D 0.3715 0.3569 0.9310 0.044 Uiso calc R 1 . .
H H11E 0.4289 0.3360 1.0062 0.044 Uiso calc R 1 . .
H H11F 0.3575 0.2472 0.9441 0.044 Uiso calc R 1 . .
C C112 0.5324(2) 0.32285(19) 0.67592(13) 0.0280(6) Uani d D 1 . .
C C113 0.6569(2) 0.3308(2) 0.69166(18) 0.0364(9) Uani d PD 0.853(3) A 1
H H11G 0.6848 0.3703 0.6613 0.055 Uiso calc PR 0.853(3) A 1
H H11H 0.6755 0.2646 0.6817 0.055 Uiso calc PR 0.853(3) A 1
H H11I 0.6887 0.3625 0.7419 0.055 Uiso calc PR 0.853(3) A 1
C C114 0.4844(3) 0.2784(2) 0.59823(15) 0.0395(10) Uani d PD 0.853(3) A 1
H H11J 0.5099 0.3221 0.5695 0.059 Uiso calc PR 0.853(3) A 1
H H11K 0.4059 0.2702 0.5887 0.059 Uiso calc PR 0.853(3) A 1
H H11L 0.5062 0.2140 0.5857 0.059 Uiso calc PR 0.853(3) A 1
C C115 0.5075(3) 0.4286(2) 0.69173(16) 0.0291(8) Uani d PD 0.853(3) A 1
H H11M 0.5390 0.4594 0.7422 0.044 Uiso calc PR 0.853(3) A 1
H H11N 0.4295 0.4264 0.6811 0.044 Uiso calc PR 0.853(3) A 1
H H11O 0.5382 0.4672 0.6619 0.044 Uiso calc PR 0.853(3) A 1
C C313 0.5950(15) 0.2543(12) 0.6328(10) 0.0364(9) Uani d PD 0.147(3) A 2
H H33A 0.6275 0.2905 0.6024 0.055 Uiso calc PR 0.147(3) A 2
H H33B 0.5450 0.1960 0.6030 0.055 Uiso calc PR 0.147(3) A 2
H H33C 0.6515 0.2338 0.6661 0.055 Uiso calc PR 0.147(3) A 2
C C314 0.4328(14) 0.3315(15) 0.6112(9) 0.0395(10) Uani d PD 0.147(3) A 2
H H34A 0.3956 0.3847 0.6282 0.059 Uiso calc PR 0.147(3) A 2
H H34B 0.3824 0.2691 0.5955 0.059 Uiso calc PR 0.147(3) A 2
H H34C 0.4609 0.3460 0.5711 0.059 Uiso calc PR 0.147(3) A 2
C C315 0.5887(15) 0.4250(10) 0.7067(9) 0.0291(8) Uani d PD 0.147(3) A 2
H H35A 0.6010 0.4570 0.6683 0.044 Uiso calc PR 0.147(3) A 2
H H35B 0.6578 0.4242 0.7389 0.044 Uiso calc PR 0.147(3) A 2
H H35C 0.5446 0.4615 0.7334 0.044 Uiso calc PR 0.147(3) A 2
C C116 0.1446(2) 0.06182(18) 0.67715(13) 0.0265(6) Uani d . 1 . .
H H11P 0.1351 0.0317 0.6260 0.032 Uiso calc R 1 . .
H H11Q 0.1854 0.1293 0.6865 0.032 Uiso calc R 1 . .
C C117 0.0354(2) 0.06885(17) 0.69117(13) 0.0244(6) Uani d . 1 . .
C C118 0.02346(19) 0.11206(16) 0.75938(13) 0.0220(6) Uani d . 1 . .
C C119 -0.0807(2) 0.12601(17) 0.76780(14) 0.0252(6) Uani d . 1 . .
C C120 -0.1674(2) 0.09147(18) 0.70836(14) 0.0303(7) Uani d . 1 . .
H H120 -0.2371 0.0997 0.7141 0.036 Uiso calc R 1 . .
C C121 -0.1581(2) 0.04578(18) 0.64143(15) 0.0343(7) Uani d . 1 . .
C C122 -0.0556(2) 0.03642(17) 0.63422(14) 0.0320(7) Uani d . 1 . .
H H122 -0.0465 0.0068 0.5888 0.038 Uiso calc R 1 . .
C C123 -0.0975(2) 0.17830(18) 0.83949(14) 0.0287(6) Uani d . 1 . .
C C124 -0.0317(2) 0.28366(17) 0.86243(13) 0.0291(6) Uani d . 1 . .
H H12A -0.0569 0.3217 0.8269 0.044 Uiso calc R 1 . .
H H12B 0.0445 0.2802 0.8660 0.044 Uiso calc R 1 . .
H H12C -0.0411 0.3159 0.9089 0.044 Uiso calc R 1 . .
C C125 -0.0624(2) 0.11926(18) 0.89690(13) 0.0350(7) Uani d . 1 . .
H H12D -0.0791 0.1498 0.9414 0.053 Uiso calc R 1 . .
H H12E 0.0151 0.1192 0.9052 0.053 Uiso calc R 1 . .
H H12F -0.1009 0.0513 0.8806 0.053 Uiso calc R 1 . .
C C126 -0.2150(2) 0.1888(2) 0.83663(16) 0.0469(8) Uani d . 1 . .
H H12G -0.2391 0.2288 0.8022 0.070 Uiso calc R 1 . .
H H12H -0.2211 0.2211 0.8840 0.070 Uiso calc R 1 . .
H H12I -0.2598 0.1234 0.8219 0.070 Uiso calc R 1 . .
C C127 -0.2555(2) 0.0094(2) 0.57674(16) 0.0462(9) Uani d . 1 . .
C C128 -0.2519(3) 0.0781(3) 0.52605(17) 0.0745(12) Uani d . 1 . .
H H12J -0.1844 0.0790 0.5110 0.112 Uiso calc R 1 . .
H H12K -0.2564 0.1448 0.5502 0.112 Uiso calc R 1 . .
H H12L -0.3126 0.0550 0.4841 0.112 Uiso calc R 1 . .
C C129 -0.2536(3) -0.0951(2) 0.5405(2) 0.124(2) Uani d U 1 . .
H H12M -0.3182 -0.1190 0.5014 0.186 Uiso calc R 1 . .
H H12N -0.2518 -0.1373 0.5751 0.186 Uiso calc R 1 . .
H H12O -0.1897 -0.0970 0.5214 0.186 Uiso calc R 1 . .
C C130 -0.3631(3) 0.0113(3) 0.59868(19) 0.0814(13) Uani d . 1 . .
H H13D -0.4228 -0.0151 0.5566 0.122 Uiso calc R 1 . .
H H13E -0.3684 0.0794 0.6193 0.122 Uiso calc R 1 . .
H H13F -0.3663 -0.0290 0.6341 0.122 Uiso calc R 1 . .
C C131 0.1584(2) -0.10094(16) 0.70662(13) 0.0268(6) Uani d . 1 . .
H H13G 0.1793 -0.1393 0.6655 0.032 Uiso calc R 1 . .
H H13H 0.0793 -0.1060 0.6943 0.032 Uiso calc R 1 . .
C C132 0.1933(2) -0.14385(17) 0.77191(13) 0.0283(6) Uani d . 1 . .
H H13I 0.1544 -0.2121 0.7629 0.034 Uiso calc R 1 . .
H H13J 0.2712 -0.1464 0.7806 0.034 Uiso calc R 1 . .
C C133 0.2350(2) -0.10487(19) 0.90182(14) 0.0432(8) Uani d . 1 . .
H H13K 0.2154 -0.1746 0.9020 0.065 Uiso calc R 1 . .
H H13L 0.2206 -0.0638 0.9438 0.065 Uiso calc R 1 . .
H H13M 0.3116 -0.0905 0.9031 0.065 Uiso calc R 1 . .
C C134 0.0546(2) -0.10599(18) 0.83519(15) 0.0370(7) Uani d . 1 . .
H H13N 0.0347 -0.1768 0.8320 0.056 Uiso calc R 1 . .
H H13O 0.0113 -0.0874 0.7938 0.056 Uiso calc R 1 . .
H H13P 0.0416 -0.0688 0.8790 0.056 Uiso calc R 1 . .
C C201 0.65527(17) 0.45778(17) 0.19360(12) 0.0197(6) Uani d . 1 . .
H H20A 0.6241 0.4415 0.1414 0.024 Uiso calc R 1 . .
H H20B 0.6323 0.5197 0.2136 0.024 Uiso calc R 1 . .
C C202 0.61032(17) 0.37572(16) 0.22537(12) 0.0174(5) Uani d . 1 . .
C C203 0.63793(18) 0.38410(17) 0.29998(13) 0.0196(6) Uani d . 1 . .
C C204 0.59083(19) 0.30878(17) 0.32866(12) 0.0204(6) Uani d . 1 . .
C C205 0.51772(18) 0.23105(17) 0.28150(12) 0.0211(6) Uani d . 1 . .
H H205 0.4863 0.1807 0.3007 0.025 Uiso calc R 1 . .
C C206 0.48736(18) 0.22222(17) 0.20753(12) 0.0202(6) Uani d . 1 . .
C C207 0.53645(18) 0.29562(16) 0.18092(12) 0.0183(6) Uani d . 1 . .
H H207 0.5193 0.2913 0.1309 0.022 Uiso calc R 1 . .
C C208 0.6194(2) 0.31407(18) 0.40947(12) 0.0242(6) Uani d . 1 . .
C C209 0.5605(2) 0.22461(18) 0.42853(13) 0.0348(7) Uani d . 1 . .
H H20C 0.5832 0.2291 0.4800 0.052 Uiso calc R 1 . .
H H20D 0.5778 0.1639 0.4030 0.052 Uiso calc R 1 . .
H H20E 0.4828 0.2237 0.4147 0.052 Uiso calc R 1 . .
C C210 0.5884(2) 0.40755(17) 0.44889(13) 0.0266(6) Uani d . 1 . .
H H21A 0.5103 0.4042 0.4346 0.040 Uiso calc R 1 . .
H H21B 0.6241 0.4656 0.4368 0.040 Uiso calc R 1 . .
H H21C 0.6108 0.4126 0.5005 0.040 Uiso calc R 1 . .
C C211 0.7409(2) 0.31509(19) 0.43651(13) 0.0328(7) Uani d . 1 . .
H H21D 0.7814 0.3722 0.4262 0.049 Uiso calc R 1 . .
H H21E 0.7602 0.2544 0.4124 0.049 Uiso calc R 1 . .
H H21F 0.7583 0.3193 0.4881 0.049 Uiso calc R 1 . .
C C212 0.40207(19) 0.13512(17) 0.16153(13) 0.0235(6) Uani d . 1 . .
C C213 0.29744(19) 0.13683(18) 0.18712(14) 0.0298(7) Uani d . 1 . .
H H21G 0.2733 0.2002 0.1849 0.045 Uiso calc R 1 . .
H H21H 0.3107 0.1282 0.2364 0.045 Uiso calc R 1 . .
H H21I 0.2418 0.0832 0.1563 0.045 Uiso calc R 1 . .
C C214 0.3769(2) 0.13907(18) 0.08281(12) 0.0313(7) Uani d . 1 . .
H H21J 0.3544 0.2022 0.0773 0.047 Uiso calc R 1 . .
H H21K 0.3190 0.0849 0.0558 0.047 Uiso calc R 1 . .
H H21L 0.4413 0.1327 0.0647 0.047 Uiso calc R 1 . .
C C215 0.4407(2) 0.03678(17) 0.16800(14) 0.0324(7) Uani d . 1 . .
H H21M 0.3852 -0.0180 0.1386 0.049 Uiso calc R 1 . .
H H21N 0.4546 0.0311 0.2179 0.049 Uiso calc R 1 . .
H H21O 0.5070 0.0345 0.1516 0.049 Uiso calc R 1 . .
C C216 0.81327(18) 0.39133(17) 0.16733(13) 0.0206(6) Uani d . 1 . .
H H21P 0.7934 0.3919 0.1159 0.025 Uiso calc R 1 . .
H H21Q 0.7753 0.3290 0.1735 0.025 Uiso calc R 1 . .
C C217 0.93294(18) 0.39221(16) 0.18959(12) 0.0184(6) Uani d . 1 . .
C C218 0.98275(18) 0.38766(16) 0.26066(12) 0.0191(5) Uani d . 1 . .
C C219 1.09358(19) 0.38057(16) 0.27772(12) 0.0204(6) Uani d . 1 . .
C C220 1.14985(19) 0.38320(16) 0.22483(13) 0.0226(6) Uani d . 1 . .
H H220 1.2243 0.3796 0.2367 0.027 Uiso calc R 1 . .
C C221 1.10328(19) 0.39089(16) 0.15538(13) 0.0204(6) Uani d . 1 . .
C C222 0.99400(18) 0.39491(16) 0.13988(13) 0.0208(6) Uani d . 1 . .
H H222 0.9596 0.3997 0.0931 0.025 Uiso calc R 1 . .
C C223 1.14889(19) 0.36973(18) 0.35306(13) 0.0239(6) Uani d . 1 . .
C C224 1.0919(2) 0.27716(18) 0.37025(13) 0.0309(7) Uani d . 1 . .
H H22A 1.1264 0.2719 0.4186 0.046 Uiso calc R 1 . .
H H22B 1.0969 0.2184 0.3359 0.046 Uiso calc R 1 . .
H H22C 1.0161 0.2823 0.3671 0.046 Uiso calc R 1 . .
C C225 1.1460(2) 0.46093(18) 0.40904(13) 0.0332(7) Uani d . 1 . .
H H22D 1.1842 0.4545 0.4563 0.050 Uiso calc R 1 . .
H H22E 1.0712 0.4666 0.4091 0.050 Uiso calc R 1 . .
H H22F 1.1807 0.5200 0.3976 0.050 Uiso calc R 1 . .
C C226 1.2677(2) 0.3587(2) 0.35992(14) 0.0369(7) Uani d . 1 . .
H H22G 1.3070 0.4176 0.3511 0.055 Uiso calc R 1 . .
H H22H 1.2724 0.3006 0.3249 0.055 Uiso calc R 1 . .
H H22I 1.2993 0.3507 0.4081 0.055 Uiso calc R 1 . .
C C227 1.16632(19) 0.38907(18) 0.09749(13) 0.0244(6) Uani d . 1 . .
C C228 1.1392(2) 0.4676(2) 0.05450(14) 0.0376(7) Uani d . 1 . .
H H22J 1.1578 0.5330 0.0866 0.056 Uiso calc R 1 . .
H H22K 1.0622 0.4546 0.0315 0.056 Uiso calc R 1 . .
H H22L 1.1803 0.4655 0.0180 0.056 Uiso calc R 1 . .
C C229 1.1350(2) 0.28661(18) 0.04725(14) 0.0334(7) Uani d . 1 . .
H H22M 1.1747 0.2838 0.0100 0.050 Uiso calc R 1 . .
H H22N 1.0577 0.2743 0.0252 0.050 Uiso calc R 1 . .
H H22O 1.1526 0.2363 0.0745 0.050 Uiso calc R 1 . .
C C230 1.28785(19) 0.40901(18) 0.12852(13) 0.0292(6) Uani d . 1 . .
H H23A 1.3085 0.4733 0.1620 0.044 Uiso calc R 1 . .
H H23B 1.3245 0.4091 0.0898 0.044 Uiso calc R 1 . .
H H23C 1.3085 0.3574 0.1537 0.044 Uiso calc R 1 . .
C C231 0.81672(19) 0.57145(16) 0.19410(12) 0.0212(6) Uani d . 1 . .
H H23D 0.7678 0.5844 0.1519 0.025 Uiso calc R 1 . .
H H23E 0.8883 0.5696 0.1840 0.025 Uiso calc R 1 . .
C C232 0.8256(2) 0.65388(17) 0.25868(13) 0.0260(6) Uani d . 1 . .
H H23F 0.8586 0.7169 0.2504 0.031 Uiso calc R 1 . .
H H23G 0.7529 0.6609 0.2653 0.031 Uiso calc R 1 . .
C C233 0.8727(2) 0.69441(19) 0.38847(14) 0.0426(8) Uani d . 1 . .
H H23H 0.9161 0.6795 0.4314 0.064 Uiso calc R 1 . .
H H23I 0.7964 0.6806 0.3881 0.064 Uiso calc R 1 . .
H H23J 0.8926 0.7642 0.3884 0.064 Uiso calc R 1 . .
C C234 1.0084(2) 0.65339(19) 0.32612(15) 0.0352(7) Uani d . 1 . .
H H23K 1.0274 0.7217 0.3223 0.053 Uiso calc R 1 . .
H H23L 1.0234 0.6086 0.2861 0.053 Uiso calc R 1 . .
H H23M 1.0511 0.6436 0.3711 0.053 Uiso calc R 1 . .
N N101 0.20907(16) 0.00364(13) 0.72052(10) 0.0218(5) Uani d . 1 . .
N N102 0.17089(17) -0.08316(14) 0.83635(11) 0.0284(5) Uani d . 1 . .
N N201 0.77509(15) 0.47478(13) 0.20724(10) 0.0187(5) Uani d . 1 . .
N N202 0.89223(16) 0.63242(14) 0.32436(11) 0.0253(5) Uani d . 1 . .
O O101 0.36577(12) 0.10567(11) 0.86029(8) 0.0227(4) Uani d . 1 . .
O O102 0.10972(13) 0.14260(11) 0.81524(8) 0.0224(4) Uani d . 1 . .
O O201 0.70621(12) 0.46305(11) 0.34334(8) 0.0216(4) Uani d . 1 . .
O O202 0.92543(12) 0.38776(11) 0.31033(8) 0.0213(4) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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_publ_flag
O101 Zn1 O102 125.35(7) y
O101 Zn1 N101 99.58(7) y
O102 Zn1 N101 99.77(7) y
O101 Zn1 N102 112.76(7) y
O102 Zn1 N102 118.59(8) y
N101 Zn1 N102 87.81(8) y
O201 Zn2 O202 121.39(7) y
O201 Zn2 N201 99.95(7) y
O202 Zn2 N201 99.80(7) y
O201 Zn2 N202 113.08(8) y
O202 Zn2 N202 122.20(8) y
N201 Zn2 N202 88.07(7) y
N101 C101 C102 113.5(2) ?
N101 C101 H10A 108.9 ?
C102 C101 H10A 108.9 ?
N101 C101 H10B 108.9 ?
C102 C101 H10B 108.9 ?
H10A C101 H10B 107.7 ?
C107 C102 C103 120.4(2) ?
C107 C102 C101 119.5(2) ?
C103 C102 C101 120.0(2) ?
O101 C103 C102 120.5(2) ?
O101 C103 C104 121.1(2) ?
C102 C103 C104 118.4(2) ?
C105 C104 C103 117.6(2) ?
C105 C104 C108 122.2(2) ?
C103 C104 C108 120.25(19) ?
C106 C105 C104 124.9(2) ?
C106 C105 H105 117.6 ?
C104 C105 H105 117.6 ?
C107 C106 C105 116.0(2) ?
C107 C106 C112 122.8(2) ?
C105 C106 C112 121.1(2) ?
C106 C107 C102 122.6(2) ?
C106 C107 H107 118.7 ?
C102 C107 H107 118.7 ?
C104 C108 C111 110.94(19) ?
C104 C108 C109 112.04(19) ?
C111 C108 C109 106.9(2) ?
C104 C108 C110 109.4(2) ?
C111 C108 C110 109.88(19) ?
C109 C108 C110 107.6(2) ?
C108 C109 H10C 109.5 ?
C108 C109 H10D 109.5 ?
H10C C109 H10D 109.5 ?
C108 C109 H10E 109.5 ?
H10C C109 H10E 109.5 ?
H10D C109 H10E 109.5 ?
C108 C110 H11A 109.5 ?
C108 C110 H11B 109.5 ?
H11A C110 H11B 109.5 ?
C108 C110 H11C 109.5 ?
H11A C110 H11C 109.5 ?
H11B C110 H11C 109.5 ?
C108 C111 H11D 109.5 ?
C108 C111 H11E 109.5 ?
H11D C111 H11E 109.5 ?
C108 C111 H11F 109.5 ?
H11D C111 H11F 109.5 ?
H11E C111 H11F 109.5 ?
C114 C112 C115 108.0(2) ?
C315 C112 C106 118.9(7) ?
C114 C112 C106 112.5(2) ?
C115 C112 C106 109.8(2) ?
C114 C112 C113 109.3(3) ?
C115 C112 C113 107.4(2) ?
C106 C112 C113 109.7(2) ?
C315 C112 C313 115.3(10) ?
C106 C112 C313 106.4(6) ?
C315 C112 C314 105.1(10) ?
C106 C112 C314 109.1(7) ?
C313 C112 C314 100.3(11) ?
C112 C113 H11G 109.5 ?
C112 C113 H11H 109.5 ?
C112 C113 H11I 109.5 ?
C112 C114 H11J 109.5 ?
C112 C114 H11K 109.5 ?
C112 C114 H11L 109.5 ?
C112 C115 H11M 109.5 ?
C112 C115 H11N 109.5 ?
C112 C115 H11O 109.5 ?
C112 C313 H33A 109.5 ?
C112 C313 H33B 109.5 ?
H33A C313 H33B 109.5 ?
C112 C313 H33C 109.5 ?
H33A C313 H33C 109.5 ?
H33B C313 H33C 109.5 ?
C112 C314 H34A 109.5 ?
C112 C314 H34B 109.5 ?
H34A C314 H34B 109.5 ?
C112 C314 H34C 109.5 ?
H34A C314 H34C 109.5 ?
H34B C314 H34C 109.5 ?
C112 C315 H35A 109.5 ?
C112 C315 H35B 109.5 ?
H35A C315 H35B 109.5 ?
C112 C315 H35C 109.5 ?
H35A C315 H35C 109.5 ?
H35B C315 H35C 109.5 ?
N101 C116 C117 114.7(2) ?
N101 C116 H11P 108.6 ?
C117 C116 H11P 108.6 ?
N101 C116 H11Q 108.6 ?
C117 C116 H11Q 108.6 ?
H11P C116 H11Q 107.6 ?
C122 C117 C118 119.5(3) ?
C122 C117 C116 118.8(2) ?
C118 C117 C116 121.5(2) ?
O102 C118 C117 120.6(2) ?
O102 C118 C119 120.3(2) ?
C117 C118 C119 119.1(2) ?
C120 C119 C118 117.8(2) ?
C120 C119 C123 120.9(2) ?
C118 C119 C123 121.3(2) ?
C121 C120 C119 124.2(3) ?
C121 C120 H120 117.9 ?
C119 C120 H120 117.9 ?
C122 C121 C120 116.7(2) ?
C122 C121 C127 120.4(3) ?
C120 C121 C127 122.8(3) ?
C121 C122 C117 122.6(3) ?
C121 C122 H122 118.7 ?
C117 C122 H122 118.7 ?
C126 C123 C119 113.1(2) ?
C126 C123 C125 107.1(2) ?
C119 C123 C125 109.9(2) ?
C126 C123 C124 106.8(2) ?
C119 C123 C124 109.94(19) ?
C125 C123 C124 109.9(2) ?
C123 C124 H12A 109.5 ?
C123 C124 H12B 109.5 ?
H12A C124 H12B 109.5 ?
C123 C124 H12C 109.5 ?
H12A C124 H12C 109.5 ?
H12B C124 H12C 109.5 ?
C123 C125 H12D 109.5 ?
C123 C125 H12E 109.5 ?
H12D C125 H12E 109.5 ?
C123 C125 H12F 109.5 ?
H12D C125 H12F 109.5 ?
H12E C125 H12F 109.5 ?
C123 C126 H12G 109.5 ?
C123 C126 H12H 109.5 ?
H12G C126 H12H 109.5 ?
C123 C126 H12I 109.5 ?
H12G C126 H12I 109.5 ?
H12H C126 H12I 109.5 ?
C129 C127 C128 111.1(3) ?
C129 C127 C121 110.1(2) ?
C128 C127 C121 108.6(2) ?
C129 C127 C130 108.0(3) ?
C128 C127 C130 107.1(3) ?
C121 C127 C130 111.9(3) ?
C127 C128 H12J 109.5 ?
C127 C128 H12K 109.5 ?
H12J C128 H12K 109.5 ?
C127 C128 H12L 109.5 ?
H12J C128 H12L 109.5 ?
H12K C128 H12L 109.5 ?
C127 C129 H12M 109.5 ?
C127 C129 H12N 109.5 ?
H12M C129 H12N 109.5 ?
C127 C129 H12O 109.5 ?
H12M C129 H12O 109.5 ?
H12N C129 H12O 109.5 ?
C127 C130 H13D 109.5 ?
C127 C130 H13E 109.5 ?
H13D C130 H13E 109.5 ?
C127 C130 H13F 109.5 ?
H13D C130 H13F 109.5 ?
H13E C130 H13F 109.5 ?
N101 C131 C132 110.62(19) ?
N101 C131 H13G 109.5 ?
C132 C131 H13G 109.5 ?
N101 C131 H13H 109.5 ?
C132 C131 H13H 109.5 ?
H13G C131 H13H 108.1 ?
N102 C132 C131 111.0(2) ?
N102 C132 H13I 109.4 ?
C131 C132 H13I 109.4 ?
N102 C132 H13J 109.4 ?
C131 C132 H13J 109.4 ?
H13I C132 H13J 108.0 ?
N102 C133 H13K 109.5 ?
N102 C133 H13L 109.5 ?
H13K C133 H13L 109.5 ?
N102 C133 H13M 109.5 ?
H13K C133 H13M 109.5 ?
H13L C133 H13M 109.5 ?
N102 C134 H13N 109.5 ?
N102 C134 H13O 109.5 ?
H13N C134 H13O 109.5 ?
N102 C134 H13P 109.5 ?
H13N C134 H13P 109.5 ?
H13O C134 H13P 109.5 ?
N201 C201 C202 113.91(18) ?
N201 C201 H20A 108.8 ?
C202 C201 H20A 108.8 ?
N201 C201 H20B 108.8 ?
C202 C201 H20B 108.8 ?
H20A C201 H20B 107.7 ?
C207 C202 C203 120.41(19) ?
C207 C202 C201 119.6(2) ?
C203 C202 C201 119.85(19) ?
O201 C203 C202 120.64(19) ?
O201 C203 C204 120.6(2) ?
C202 C203 C204 118.8(2) ?
C205 C204 C203 117.9(2) ?
C205 C204 C208 121.4(2) ?
C203 C204 C208 120.7(2) ?
C204 C205 C206 124.3(2) ?
C204 C205 H205 117.9 ?
C206 C205 H205 117.9 ?
C207 C206 C205 116.5(2) ?
C207 C206 C212 124.2(2) ?
C205 C206 C212 119.29(19) ?
C206 C207 C202 122.1(2) ?
C206 C207 H207 119.0 ?
C202 C207 H207 119.0 ?
C210 C208 C209 108.1(2) ?
C210 C208 C204 109.91(19) ?
C209 C208 C204 111.91(19) ?
C210 C208 C211 109.6(2) ?
C209 C208 C211 107.1(2) ?
C204 C208 C211 110.2(2) ?
C208 C209 H20C 109.5 ?
C208 C209 H20D 109.5 ?
H20C C209 H20D 109.5 ?
C208 C209 H20E 109.5 ?
H20C C209 H20E 109.5 ?
H20D C209 H20E 109.5 ?
C208 C210 H21A 109.5 ?
C208 C210 H21B 109.5 ?
H21A C210 H21B 109.5 ?
C208 C210 H21C 109.5 ?
H21A C210 H21C 109.5 ?
H21B C210 H21C 109.5 ?
C208 C211 H21D 109.5 ?
C208 C211 H21E 109.5 ?
H21D C211 H21E 109.5 ?
C208 C211 H21F 109.5 ?
H21D C211 H21F 109.5 ?
H21E C211 H21F 109.5 ?
C214 C212 C206 112.00(18) ?
C214 C212 C215 107.8(2) ?
C206 C212 C215 110.6(2) ?
C214 C212 C213 108.4(2) ?
C206 C212 C213 109.4(2) ?
C215 C212 C213 108.62(19) ?
C212 C213 H21G 109.5 ?
C212 C213 H21H 109.5 ?
H21G C213 H21H 109.5 ?
C212 C213 H21I 109.5 ?
H21G C213 H21I 109.5 ?
H21H C213 H21I 109.5 ?
C212 C214 H21J 109.5 ?
C212 C214 H21K 109.5 ?
H21J C214 H21K 109.5 ?
C212 C214 H21L 109.5 ?
H21J C214 H21L 109.5 ?
H21K C214 H21L 109.5 ?
C212 C215 H21M 109.5 ?
C212 C215 H21N 109.5 ?
H21M C215 H21N 109.5 ?
C212 C215 H21O 109.5 ?
H21M C215 H21O 109.5 ?
H21N C215 H21O 109.5 ?
N201 C216 C217 114.68(19) ?
N201 C216 H21P 108.6 ?
C217 C216 H21P 108.6 ?
N201 C216 H21Q 108.6 ?
C217 C216 H21Q 108.6 ?
H21P C216 H21Q 107.6 ?
C222 C217 C218 119.8(2) ?
C222 C217 C216 119.6(2) ?
C218 C217 C216 120.5(2) ?
O202 C218 C219 120.6(2) ?
O202 C218 C217 120.8(2) ?
C219 C218 C217 118.6(2) ?
C220 C219 C218 118.3(2) ?
C220 C219 C223 121.6(2) ?
C218 C219 C223 120.1(2) ?
C219 C220 C221 124.0(2) ?
C219 C220 H220 118.0 ?
C221 C220 H220 118.0 ?
C222 C221 C220 116.2(2) ?
C222 C221 C227 121.0(2) ?
C220 C221 C227 122.7(2) ?
C217 C222 C221 123.0(2) ?
C217 C222 H222 118.5 ?
C221 C222 H222 118.5 ?
C225 C223 C226 107.4(2) ?
C225 C223 C224 109.4(2) ?
C226 C223 C224 107.3(2) ?
C225 C223 C219 110.3(2) ?
C226 C223 C219 112.2(2) ?
C224 C223 C219 110.14(18) ?
C223 C224 H22A 109.5 ?
C223 C224 H22B 109.5 ?
H22A C224 H22B 109.5 ?
C223 C224 H22C 109.5 ?
H22A C224 H22C 109.5 ?
H22B C224 H22C 109.5 ?
C223 C225 H22D 109.5 ?
C223 C225 H22E 109.5 ?
H22D C225 H22E 109.5 ?
C223 C225 H22F 109.5 ?
H22D C225 H22F 109.5 ?
H22E C225 H22F 109.5 ?
C223 C226 H22G 109.5 ?
C223 C226 H22H 109.5 ?
H22G C226 H22H 109.5 ?
C223 C226 H22I 109.5 ?
H22G C226 H22I 109.5 ?
H22H C226 H22I 109.5 ?
C230 C227 C228 107.4(2) ?
C230 C227 C229 108.7(2) ?
C228 C227 C229 109.3(2) ?
C230 C227 C221 112.47(19) ?
C228 C227 C221 110.7(2) ?
C229 C227 C221 108.19(19) ?
C227 C228 H22J 109.5 ?
C227 C228 H22K 109.5 ?
H22J C228 H22K 109.5 ?
C227 C228 H22L 109.5 ?
H22J C228 H22L 109.5 ?
H22K C228 H22L 109.5 ?
C227 C229 H22M 109.5 ?
C227 C229 H22N 109.5 ?
H22M C229 H22N 109.5 ?
C227 C229 H22O 109.5 ?
H22M C229 H22O 109.5 ?
H22N C229 H22O 109.5 ?
C227 C230 H23A 109.5 ?
C227 C230 H23B 109.5 ?
H23A C230 H23B 109.5 ?
C227 C230 H23C 109.5 ?
H23A C230 H23C 109.5 ?
H23B C230 H23C 109.5 ?
N201 C231 C232 110.62(18) ?
N201 C231 H23D 109.5 ?
C232 C231 H23D 109.5 ?
N201 C231 H23E 109.5 ?
C232 C231 H23E 109.5 ?
H23D C231 H23E 108.1 ?
N202 C232 C231 110.71(19) ?
N202 C232 H23F 109.5 ?
C231 C232 H23F 109.5 ?
N202 C232 H23G 109.5 ?
C231 C232 H23G 109.5 ?
H23F C232 H23G 108.1 ?
N202 C233 H23H 109.5 ?
N202 C233 H23I 109.5 ?
H23H C233 H23I 109.5 ?
N202 C233 H23J 109.5 ?
H23H C233 H23J 109.5 ?
H23I C233 H23J 109.5 ?
N202 C234 H23K 109.5 ?
N202 C234 H23L 109.5 ?
H23K C234 H23L 109.5 ?
N202 C234 H23M 109.5 ?
H23K C234 H23M 109.5 ?
H23L C234 H23M 109.5 ?
C131 N101 C116 112.97(18) ?
C131 N101 C101 112.12(19) ?
C116 N101 C101 110.95(18) ?
C131 N101 Zn1 105.41(13) ?
C116 N101 Zn1 107.63(15) ?
C101 N101 Zn1 107.36(14) ?
C133 N102 C134 108.6(2) ?
C133 N102 C132 110.2(2) ?
C134 N102 C132 110.09(19) ?
C133 N102 Zn1 112.54(15) ?
C134 N102 Zn1 112.60(16) ?
C132 N102 Zn1 102.73(14) ?
C216 N201 C231 112.96(18) ?
C216 N201 C201 111.35(17) ?
C231 N201 C201 111.65(17) ?
C216 N201 Zn2 108.05(14) ?
C231 N201 Zn2 105.30(13) ?
C201 N201 Zn2 107.10(14) ?
C233 N202 C234 108.8(2) ?
C233 N202 C232 109.8(2) ?
C234 N202 C232 110.57(19) ?
C233 N202 Zn2 111.58(15) ?
C234 N202 Zn2 113.50(16) ?
C232 N202 Zn2 102.38(13) ?
C103 O101 Zn1 113.05(13) ?
C118 O102 Zn1 118.15(15) ?
C203 O201 Zn2 111.79(14) ?
C218 O202 Zn2 115.18(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O101 1.8918(15) y
Zn1 O102 1.8960(17) y
Zn1 N101 2.065(2) y
Zn1 N102 2.0864(19) y
Zn2 O201 1.8821(16) y
Zn2 O202 1.8899(17) y
Zn2 N201 2.0643(18) y
Zn2 N202 2.0727(19) y
C101 N101 1.490(3) ?
C101 C102 1.516(3) ?
C101 H10A 0.9900 ?
C101 H10B 0.9900 ?
C102 C107 1.394(3) ?
C102 C103 1.412(3) ?
C103 O101 1.346(2) ?
C103 C104 1.429(3) ?
C104 C105 1.394(3) ?
C104 C108 1.528(3) ?
C105 C106 1.393(3) ?
C105 H105 0.9500 ?
C106 C107 1.383(3) ?
C106 C112 1.541(3) ?
C107 H107 0.9500 ?
C108 C111 1.534(3) ?
C108 C109 1.533(3) ?
C108 C110 1.545(3) ?
C109 H10C 0.9800 ?
C109 H10D 0.9800 ?
C109 H10E 0.9800 ?
C110 H11A 0.9800 ?
C110 H11B 0.9800 ?
C110 H11C 0.9800 ?
C111 H11D 0.9800 ?
C111 H11E 0.9800 ?
C111 H11F 0.9800 ?
C112 C315 1.476(13) ?
C112 C114 1.500(4) ?
C112 C115 1.542(4) ?
C112 C113 1.558(4) ?
C112 C313 1.573(14) ?
C112 C314 1.638(14) ?
C113 H11G 0.9800 ?
C113 H11H 0.9800 ?
C113 H11I 0.9800 ?
C114 H11J 0.9800 ?
C114 H11K 0.9800 ?
C114 H11L 0.9800 ?
C115 H11M 0.9800 ?
C115 H11N 0.9800 ?
C115 H11O 0.9800 ?
C313 H33A 0.9800 ?
C313 H33B 0.9800 ?
C313 H33C 0.9800 ?
C314 H34A 0.9800 ?
C314 H34B 0.9800 ?
C314 H34C 0.9800 ?
C315 H35A 0.9800 ?
C315 H35B 0.9800 ?
C315 H35C 0.9800 ?
C116 N101 1.484(3) ?
C116 C117 1.506(4) ?
C116 H11P 0.9900 ?
C116 H11Q 0.9900 ?
C117 C122 1.400(3) ?
C117 C118 1.414(3) ?
C118 O102 1.347(3) ?
C118 C119 1.424(3) ?
C119 C120 1.397(3) ?
C119 C123 1.535(4) ?
C120 C121 1.389(4) ?
C120 H120 0.9500 ?
C121 C122 1.382(4) ?
C121 C127 1.542(3) ?
C122 H122 0.9500 ?
C123 C126 1.533(4) ?
C123 C125 1.543(3) ?
C123 C124 1.545(3) ?
C124 H12A 0.9800 ?
C124 H12B 0.9800 ?
C124 H12C 0.9800 ?
C125 H12D 0.9800 ?
C125 H12E 0.9800 ?
C125 H12F 0.9800 ?
C126 H12G 0.9800 ?
C126 H12H 0.9800 ?
C126 H12I 0.9800 ?
C127 C129 1.509(4) ?
C127 C128 1.513(4) ?
C127 C130 1.545(5) ?
C128 H12J 0.9800 ?
C128 H12K 0.9800 ?
C128 H12L 0.9800 ?
C129 H12M 0.9800 ?
C129 H12N 0.9800 ?
C129 H12O 0.9800 ?
C130 H13D 0.9800 ?
C130 H13E 0.9800 ?
C130 H13F 0.9800 ?
C131 N101 1.480(3) ?
C131 C132 1.522(3) ?
C131 H13G 0.9900 ?
C131 H13H 0.9900 ?
C132 N102 1.493(3) ?
C132 H13I 0.9900 ?
C132 H13J 0.9900 ?
C133 N102 1.478(3) ?
C133 H13K 0.9800 ?
C133 H13L 0.9800 ?
C133 H13M 0.9800 ?
C134 N102 1.493(3) ?
C134 H13N 0.9800 ?
C134 H13O 0.9800 ?
C134 H13P 0.9800 ?
C201 N201 1.495(3) ?
C201 C202 1.521(3) ?
C201 H20A 0.9900 ?
C201 H20B 0.9900 ?
C202 C207 1.397(3) ?
C202 C203 1.412(3) ?
C203 O201 1.348(3) ?
C203 C204 1.420(3) ?
C204 C205 1.392(3) ?
C204 C208 1.538(3) ?
C205 C206 1.401(3) ?
C205 H205 0.9500 ?
C206 C207 1.386(3) ?
C206 C212 1.535(3) ?
C207 H207 0.9500 ?
C208 C210 1.535(3) ?
C208 C209 1.536(3) ?
C208 C211 1.543(3) ?
C209 H20C 0.9800 ?
C209 H20D 0.9800 ?
C209 H20E 0.9800 ?
C210 H21A 0.9800 ?
C210 H21B 0.9800 ?
C210 H21C 0.9800 ?
C211 H21D 0.9800 ?
C211 H21E 0.9800 ?
C211 H21F 0.9800 ?
C212 C214 1.525(3) ?
C212 C215 1.537(3) ?
C212 C213 1.543(3) ?
C213 H21G 0.9800 ?
C213 H21H 0.9800 ?
C213 H21I 0.9800 ?
C214 H21J 0.9800 ?
C214 H21K 0.9800 ?
C214 H21L 0.9800 ?
C215 H21M 0.9800 ?
C215 H21N 0.9800 ?
C215 H21O 0.9800 ?
C216 N201 1.479(3) ?
C216 C217 1.512(3) ?
C216 H21P 0.9900 ?
C216 H21Q 0.9900 ?
C217 C222 1.386(3) ?
C217 C218 1.424(3) ?
C218 O202 1.348(3) ?
C218 C219 1.419(3) ?
C219 C220 1.396(3) ?
C219 C223 1.544(3) ?
C220 C221 1.399(3) ?
C220 H220 0.9500 ?
C221 C222 1.390(3) ?
C221 C227 1.535(3) ?
C222 H222 0.9500 ?
C223 C225 1.533(3) ?
C223 C226 1.542(3) ?
C223 C224 1.543(3) ?
C224 H22A 0.9800 ?
C224 H22B 0.9800 ?
C224 H22C 0.9800 ?
C225 H22D 0.9800 ?
C225 H22E 0.9800 ?
C225 H22F 0.9800 ?
C226 H22G 0.9800 ?
C226 H22H 0.9800 ?
C226 H22I 0.9800 ?
C227 C230 1.529(3) ?
C227 C228 1.536(3) ?
C227 C229 1.536(3) ?
C228 H22J 0.9800 ?
C228 H22K 0.9800 ?
C228 H22L 0.9800 ?
C229 H22M 0.9800 ?
C229 H22N 0.9800 ?
C229 H22O 0.9800 ?
C230 H23A 0.9800 ?
C230 H23B 0.9800 ?
C230 H23C 0.9800 ?
C231 N201 1.485(2) ?
C231 C232 1.522(3) ?
C231 H23D 0.9900 ?
C231 H23E 0.9900 ?
C232 N202 1.493(3) ?
C232 H23F 0.9900 ?
C232 H23G 0.9900 ?
C233 N202 1.480(3) ?
C233 H23H 0.9800 ?
C233 H23I 0.9800 ?
C233 H23J 0.9800 ?
C234 N202 1.487(3) ?
C234 H23K 0.9800 ?
C234 H23L 0.9800 ?
C234 H23M 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N101 C101 C102 C107 -118.9(2)
N101 C101 C102 C103 63.9(3)
C107 C102 C103 O101 178.1(2)
C101 C102 C103 O101 -4.8(3)
C107 C102 C103 C104 -3.2(3)
C101 C102 C103 C104 173.9(2)
O101 C103 C104 C105 -178.2(2)
C102 C103 C104 C105 3.1(3)
O101 C103 C104 C108 1.9(3)
C102 C103 C104 C108 -176.8(2)
C103 C104 C105 C106 -0.7(4)
C108 C104 C105 C106 179.3(2)
C104 C105 C106 C107 -1.7(4)
C104 C105 C106 C112 179.5(2)
C105 C106 C107 C102 1.6(4)
C112 C106 C107 C102 -179.6(2)
C103 C102 C107 C106 0.8(4)
C101 C102 C107 C106 -176.3(2)
C105 C104 C108 C111 118.6(2)
C103 C104 C108 C111 -61.5(3)
C105 C104 C108 C109 -0.8(3)
C103 C104 C108 C109 179.1(2)
C105 C104 C108 C110 -120.0(2)
C103 C104 C108 C110 59.9(3)
C107 C106 C112 C315 172.9(9)
C105 C106 C112 C315 -8.4(10)
C107 C106 C112 C114 9.4(4)
C105 C106 C112 C114 -171.9(3)
C107 C106 C112 C115 129.7(3)
C105 C106 C112 C115 -51.5(3)
C107 C106 C112 C113 -112.5(3)
C105 C106 C112 C113 66.2(3)
C107 C106 C112 C313 -55.0(8)
C105 C106 C112 C313 123.8(8)
C107 C106 C112 C314 52.4(9)
C105 C106 C112 C314 -128.8(9)
N101 C116 C117 C122 -122.9(2)
N101 C116 C117 C118 60.5(3)
C122 C117 C118 O102 179.09(19)
C116 C117 C118 O102 -4.4(3)
C122 C117 C118 C119 -3.0(3)
C116 C117 C118 C119 173.5(2)
O102 C118 C119 C120 -178.99(19)
C117 C118 C119 C120 3.1(3)
O102 C118 C119 C123 1.7(3)
C117 C118 C119 C123 -176.2(2)
C118 C119 C120 C121 -1.0(3)
C123 C119 C120 C121 178.3(2)
C119 C120 C121 C122 -1.2(4)
C119 C120 C121 C127 -179.4(2)
C120 C121 C122 C117 1.4(4)
C127 C121 C122 C117 179.6(2)
C118 C117 C122 C121 0.7(3)
C116 C117 C122 C121 -175.9(2)
C120 C119 C123 C126 -1.2(3)
C118 C119 C123 C126 178.1(2)
C120 C119 C123 C125 118.4(2)
C118 C119 C123 C125 -62.3(3)
C120 C119 C123 C124 -120.5(2)
C118 C119 C123 C124 58.8(3)
C122 C121 C127 C129 50.7(4)
C120 C121 C127 C129 -131.2(3)
C122 C121 C127 C128 -71.2(3)
C120 C121 C127 C128 106.9(3)
C122 C121 C127 C130 170.8(3)
C120 C121 C127 C130 -11.1(4)
N101 C131 C132 N102 54.8(3)
N201 C201 C202 C207 -122.2(2)
N201 C201 C202 C203 62.0(3)
C207 C202 C203 O201 -177.6(2)
C201 C202 C203 O201 -1.8(3)
C207 C202 C203 C204 1.2(3)
C201 C202 C203 C204 177.0(2)
O201 C203 C204 C205 177.5(2)
C202 C203 C204 C205 -1.3(3)
O201 C203 C204 C208 -1.9(3)
C202 C203 C204 C208 179.3(2)
C203 C204 C205 C206 -0.1(4)
C208 C204 C205 C206 179.4(2)
C204 C205 C206 C207 1.5(4)
C204 C205 C206 C212 -177.3(2)
C205 C206 C207 C202 -1.6(4)
C212 C206 C207 C202 177.2(2)
C203 C202 C207 C206 0.3(4)
C201 C202 C207 C206 -175.5(2)
C205 C204 C208 C210 -118.9(2)
C203 C204 C208 C210 60.6(3)
C205 C204 C208 C209 1.3(3)
C203 C204 C208 C209 -179.3(2)
C205 C204 C208 C211 120.3(2)
C203 C204 C208 C211 -60.3(3)
C207 C206 C212 C214 -0.4(3)
C205 C206 C212 C214 178.4(2)
C207 C206 C212 C215 119.8(3)
C205 C206 C212 C215 -61.4(3)
C207 C206 C212 C213 -120.6(3)
C205 C206 C212 C213 58.1(3)
N201 C216 C217 C222 -120.8(2)
N201 C216 C217 C218 60.9(3)
C222 C217 C218 O202 178.1(2)
C216 C217 C218 O202 -3.5(3)
C222 C217 C218 C219 -3.4(3)
C216 C217 C218 C219 174.9(2)
O202 C218 C219 C220 -178.5(2)
C217 C218 C219 C220 3.1(3)
O202 C218 C219 C223 1.8(3)
C217 C218 C219 C223 -176.6(2)
C218 C219 C220 C221 -1.0(3)
C223 C219 C220 C221 178.7(2)
C219 C220 C221 C222 -0.7(3)
C219 C220 C221 C227 -177.3(2)
C218 C217 C222 C221 1.7(3)
C216 C217 C222 C221 -176.7(2)
C220 C221 C222 C217 0.4(3)
C227 C221 C222 C217 177.0(2)
C220 C219 C223 C225 117.5(3)
C218 C219 C223 C225 -62.8(3)
C220 C219 C223 C226 -2.2(3)
C218 C219 C223 C226 177.5(2)
C220 C219 C223 C224 -121.7(2)
C218 C219 C223 C224 58.0(3)
C222 C221 C227 C230 166.5(2)
C220 C221 C227 C230 -17.1(3)
C222 C221 C227 C228 46.3(3)
C220 C221 C227 C228 -137.3(2)
C222 C221 C227 C229 -73.4(3)
C220 C221 C227 C229 103.0(2)
N201 C231 C232 N202 54.9(2)
C132 C131 N101 C116 -152.8(2)
C132 C131 N101 C101 80.9(3)
C132 C131 N101 Zn1 -35.6(2)
C117 C116 N101 C131 62.4(3)
C117 C116 N101 C101 -170.7(2)
C117 C116 N101 Zn1 -53.5(2)
C102 C101 N101 C131 -165.37(18)
C102 C101 N101 C116 67.3(2)
C102 C101 N101 Zn1 -50.1(2)
O101 Zn1 N101 C131 122.62(14)
O102 Zn1 N101 C131 -108.74(15)
N102 Zn1 N101 C131 9.91(15)
O101 Zn1 N101 C116 -116.56(14)
O102 Zn1 N101 C116 12.08(15)
N102 Zn1 N101 C116 130.73(15)
O101 Zn1 N101 C101 2.93(15)
O102 Zn1 N101 C101 131.57(14)
N102 Zn1 N101 C101 -109.78(15)
C131 C132 N102 C133 -161.6(2)
C131 C132 N102 C134 78.6(2)
C131 C132 N102 Zn1 -41.5(2)
O101 Zn1 N102 C133 36.1(2)
O102 Zn1 N102 C133 -124.49(19)
N101 Zn1 N102 C133 135.6(2)
O101 Zn1 N102 C134 159.25(15)
O102 Zn1 N102 C134 -1.34(19)
N101 Zn1 N102 C134 -101.28(17)
O101 Zn1 N102 C132 -82.36(15)
O102 Zn1 N102 C132 117.05(15)
N101 Zn1 N102 C132 17.11(15)
C217 C216 N201 C231 65.6(2)
C217 C216 N201 C201 -167.82(18)
C217 C216 N201 Zn2 -50.5(2)
C232 C231 N201 C216 -151.28(19)
C232 C231 N201 C201 82.3(2)
C232 C231 N201 Zn2 -33.6(2)
C202 C201 N201 C216 69.0(2)
C202 C201 N201 C231 -163.70(19)
C202 C201 N201 Zn2 -48.9(2)
O201 Zn2 N201 C216 -118.55(13)
O202 Zn2 N201 C216 5.99(14)
N202 Zn2 N201 C216 128.35(14)
O201 Zn2 N201 C231 120.49(14)
O202 Zn2 N201 C231 -114.98(14)
N202 Zn2 N201 C231 7.39(15)
O201 Zn2 N201 C201 1.52(15)
O202 Zn2 N201 C201 126.05(14)
N202 Zn2 N201 C201 -111.59(15)
C231 C232 N202 C233 -162.33(19)
C231 C232 N202 C234 77.5(2)
C231 C232 N202 Zn2 -43.7(2)
O201 Zn2 N202 C233 37.09(18)
O202 Zn2 N202 C233 -122.54(17)
N201 Zn2 N202 C233 137.09(17)
O201 Zn2 N202 C234 160.49(15)
O202 Zn2 N202 C234 0.86(19)
N201 Zn2 N202 C234 -99.52(17)
O201 Zn2 N202 C232 -80.33(16)
O202 Zn2 N202 C232 120.04(15)
N201 Zn2 N202 C232 19.67(15)
C102 C103 O101 Zn1 -49.8(3)
C104 C103 O101 Zn1 131.49(19)
O102 Zn1 O101 C103 -63.10(18)
N101 Zn1 O101 C103 46.21(16)
N102 Zn1 O101 C103 137.86(16)
C117 C118 O102 Zn1 -42.2(2)
C119 C118 O102 Zn1 139.94(18)
O101 Zn1 O102 C118 143.80(15)
N101 Zn1 O102 C118 34.58(16)
N102 Zn1 O102 C118 -58.27(17)
C202 C203 O201 Zn2 -52.7(3)
C204 C203 O201 Zn2 128.5(2)
O202 Zn2 O201 C203 -59.93(16)
N201 Zn2 O201 C203 48.10(15)
N202 Zn2 O201 C203 140.25(14)
C219 C218 O202 Zn2 134.45(18)
C217 C218 O202 Zn2 -47.1(2)
O201 Zn2 O202 C218 149.80(14)
N201 Zn2 O202 C218 41.69(15)
N202 Zn2 O202 C218 -52.23(17)
