#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:58:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/67/4346734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346734
loop_
_publ_author_name
'Romain, Charles'
'Bennington, Michael S.'
'White, Andrew J. P.'
'Williams, Charlotte K.'
'Brooker, Sally'
_publ_section_title
;
 Macrocyclic Dizinc(II) Alkyl and Alkoxide Complexes: Reversible CO2
 Uptake and Polymerization Catalysis Testing.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11842
_journal_page_last               11851
_journal_paper_doi               10.1021/acs.inorgchem.5b02038
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C39 H42 N6 O4 Zn2'
_chemical_formula_sum            'C39 H42 N6 O4 Zn2'
_chemical_formula_weight         789.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90.1883(12)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   37.6404(5)
_cell_length_b                   16.9073(2)
_cell_length_c                   17.4493(2)
_cell_measurement_reflns_used    11575
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.5430
_cell_measurement_theta_min      2.3270
_cell_volume                     11104.6(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.902
_diffrn_reflns_theta_min         2.348
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11031
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²+14.5065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9215
_reflns_number_total             11031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02038_si_003.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4346734
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.83618(2) 0.69900(2) 0.19073(2) 0.04264(11) Uani 1 1 d . . . . .
Zn2 Zn 0.85090(2) 0.83727(2) 0.06917(2) 0.04716(12) Uani 1 1 d . . . . .
N1 N 0.85746(8) 0.76828(16) 0.28470(14) 0.0497(6) Uani 1 1 d . . . . .
C2 C 0.84568(10) 0.76044(19) 0.35298(17) 0.0523(7) Uani 1 1 d . . . . .
H2A H 0.8551 0.7951 0.3908 0.063 Uiso 1 1 calc R U . . .
C3 C 0.81911(9) 0.70312(19) 0.37813(17) 0.0493(7) Uani 1 1 d . . . . .
C4 C 0.80347(11) 0.7173(2) 0.45012(19) 0.0619(9) Uani 1 1 d . . . . .
H4A H 0.8096 0.7643 0.4769 0.074 Uiso 1 1 calc R U . . .
C5 C 0.77992(11) 0.6661(3) 0.4828(2) 0.0671(10) Uani 1 1 d . . . . .
H5A H 0.7696 0.6775 0.5312 0.081 Uiso 1 1 calc R U . . .
C6 C 0.77134(10) 0.5970(3) 0.4439(2) 0.0661(10) Uani 1 1 d . . . . .
H6A H 0.7550 0.5607 0.4657 0.079 Uiso 1 1 calc R U . . .
C7 C 0.78663(10) 0.5810(2) 0.3736(2) 0.0570(8) Uani 1 1 d . . . . .
H7A H 0.7805 0.5332 0.3480 0.068 Uiso 1 1 calc R U . . .
C8 C 0.81092(8) 0.63282(19) 0.33848(17) 0.0469(6) Uani 1 1 d . . . . .
N9 N 0.82493(7) 0.61568(15) 0.26710(14) 0.0466(5) Uani 1 1 d . . . . .
C10 C 0.83558(10) 0.5389(2) 0.25335(19) 0.0555(8) Uani 1 1 d . . . . .
C11 C 0.85028(12) 0.4914(3) 0.3118(2) 0.0715(11) Uani 1 1 d . . . . .
H11A H 0.8519 0.5123 0.3622 0.086 Uiso 1 1 calc R U . . .
C12 C 0.86231(19) 0.4165(3) 0.2985(3) 0.1022(19) Uani 1 1 d . . . . .
H12A H 0.8732 0.3871 0.3386 0.123 Uiso 1 1 calc R U . . .
C13 C 0.8587(3) 0.3835(3) 0.2263(3) 0.149(4) Uani 1 1 d . . . . .
H13A H 0.8659 0.3305 0.2173 0.179 Uiso 1 1 calc R U . . .
C14 C 0.8445(2) 0.4276(3) 0.1682(3) 0.119(3) Uani 1 1 d . . . . .
H14A H 0.8420 0.4041 0.1190 0.143 Uiso 1 1 calc R U . . .
C15 C 0.83357(12) 0.5062(2) 0.1784(2) 0.0680(10) Uani 1 1 d . . . . .
C16 C 0.82000(11) 0.5457(2) 0.1113(2) 0.0615(9) Uani 1 1 d . . . . .
H16A H 0.8136 0.5125 0.0696 0.074 Uiso 1 1 calc R U . . .
N17 N 0.81552(7) 0.61987(15) 0.10096(15) 0.0496(6) Uani 1 1 d . . . . .
C18 C 0.79966(10) 0.6430(2) 0.02756(19) 0.0563(8) Uani 1 1 d . . . . .
H18A H 0.7793 0.6784 0.0377 0.068 Uiso 1 1 calc R U . . .
H18B H 0.7903 0.5950 0.0019 0.068 Uiso 1 1 calc R U . . .
C19 C 0.82505(10) 0.6849(2) -0.02705(19) 0.0573(8) Uani 1 1 d . . . . .
H19A H 0.8495 0.6665 -0.0163 0.069 Uiso 1 1 calc R U . . .
H19B H 0.8191 0.6692 -0.0802 0.069 Uiso 1 1 calc R U . . .
N20 N 0.82425(7) 0.77165(17) -0.02184(14) 0.0501(6) Uani 1 1 d . . . . .
C21 C 0.80475(9) 0.8085(2) -0.06979(17) 0.0521(7) Uani 1 1 d . . . . .
H21A H 0.7908 0.7765 -0.1031 0.063 Uiso 1 1 calc R U . . .
C22 C 0.80116(8) 0.8930(2) -0.07978(16) 0.0499(7) Uani 1 1 d . . . . .
C23 C 0.77294(9) 0.9196(3) -0.12711(18) 0.0584(8) Uani 1 1 d . . . . .
H23A H 0.7564 0.8819 -0.1460 0.070 Uiso 1 1 calc R U . . .
C24 C 0.76863(9) 0.9972(3) -0.14666(19) 0.0620(9) Uani 1 1 d . . . . .
H24A H 0.7491 1.0134 -0.1776 0.074 Uiso 1 1 calc R U . . .
C25 C 0.79337(9) 1.0519(2) -0.12032(18) 0.0576(8) Uani 1 1 d . . . . .
H25A H 0.7906 1.1062 -0.1328 0.069 Uiso 1 1 calc R U . . .
C26 C 0.82178(9) 1.0280(2) -0.07630(17) 0.0509(7) Uani 1 1 d . . . . .
H26A H 0.8388 1.0664 -0.0609 0.061 Uiso 1 1 calc R U . . .
C27 C 0.82674(8) 0.94841(19) -0.05291(15) 0.0448(6) Uani 1 1 d . . . . .
N28 N 0.85430(7) 0.92618(15) -0.00575(13) 0.0449(5) Uani 1 1 d . . . . .
C29 C 0.88653(8) 0.96608(17) -0.01127(16) 0.0421(6) Uani 1 1 d . . . . .
C30 C 0.89949(8) 0.99017(19) -0.08270(17) 0.0469(6) Uani 1 1 d . . . . .
H30A H 0.8856 0.9801 -0.1272 0.056 Uiso 1 1 calc R U . . .
C31 C 0.93170(8) 1.02807(19) -0.09048(18) 0.0500(7) Uani 1 1 d . . . . .
H31A H 0.9396 1.0435 -0.1399 0.060 Uiso 1 1 calc R U . . .
C32 C 0.95266(9) 1.0439(2) -0.02660(19) 0.0525(7) Uani 1 1 d . . . . .
H32A H 0.9748 1.0701 -0.0318 0.063 Uiso 1 1 calc R U . . .
C33 C 0.94057(9) 1.02080(19) 0.04437(18) 0.0501(7) Uani 1 1 d . . . . .
H33A H 0.9546 1.0323 0.0884 0.060 Uiso 1 1 calc R U . . .
C34 C 0.90828(8) 0.98081(17) 0.05364(16) 0.0432(6) Uani 1 1 d . . . . .
C35 C 0.89852(8) 0.96240(17) 0.13247(16) 0.0450(6) Uani 1 1 d . . . . .
H35A H 0.9101 0.9919 0.1716 0.054 Uiso 1 1 calc R U . . .
N36 N 0.87612(7) 0.91087(14) 0.15414(13) 0.0454(5) Uani 1 1 d . . . . .
C37 C 0.87018(11) 0.90512(19) 0.23678(16) 0.0558(8) Uani 1 1 d . . . . .
H37A H 0.8443 0.9083 0.2467 0.067 Uiso 1 1 calc R U . . .
H37B H 0.8816 0.9510 0.2622 0.067 Uiso 1 1 calc R U . . .
C38 C 0.88473(11) 0.8286(2) 0.27272(19) 0.0589(9) Uani 1 1 d . . . . .
H38A H 0.9034 0.8067 0.2390 0.071 Uiso 1 1 calc R U . . .
H38B H 0.8959 0.8415 0.3226 0.071 Uiso 1 1 calc R U . . .
O40 O 0.81636(6) 0.79563(13) 0.14392(12) 0.0486(5) Uani 1 1 d . . . . .
C41 C 0.77982(10) 0.8154(2) 0.1459(2) 0.0602(8) Uani 1 1 d . . . . .
H41A H 0.7681 0.7857 0.1032 0.072 Uiso 1 1 calc R U . . .
C42 C 0.76314(10) 0.7878(3) 0.2179(2) 0.0636(9) Uani 1 1 d . . . . .
H42A H 0.7642 0.7299 0.2203 0.095 Uiso 1 1 calc R U . . .
H42B H 0.7383 0.8049 0.2192 0.095 Uiso 1 1 calc R U . . .
H42C H 0.7759 0.8102 0.2619 0.095 Uiso 1 1 calc R U . . .
C43 C 0.77412(13) 0.9000(3) 0.1304(3) 0.0744(11) Uani 1 1 d . . . . .
H43A H 0.7840 0.9133 0.0801 0.112 Uiso 1 1 calc R U . . .
H43B H 0.7860 0.9315 0.1700 0.112 Uiso 1 1 calc R U . . .
H43C H 0.7486 0.9114 0.1306 0.112 Uiso 1 1 calc R U . . .
O50 O 0.88593(7) 0.68118(18) 0.14809(17) 0.0701(7) Uani 1 1 d . . . . .
C51 C 0.90236(9) 0.7088(2) 0.0933(2) 0.0561(8) Uani 1 1 d . . . . .
O52 O 0.89565(8) 0.76926(16) 0.05471(14) 0.0655(6) Uani 1 1 d . . . . .
O53 O 0.93128(8) 0.66957(18) 0.0675(2) 0.0780(8) Uani 1 1 d . . . . .
C54 C 0.94014(15) 0.5943(3) 0.1060(4) 0.0944(16) Uani 1 1 d . . . . .
H54A H 0.9179 0.5648 0.1186 0.113 Uiso 1 1 calc R U . . .
C55 C 0.9607(2) 0.6152(4) 0.1816(5) 0.123(2) Uani 1 1 d . . . . .
H55A H 0.9464 0.6514 0.2126 0.185 Uiso 1 1 calc R U . . .
H55B H 0.9833 0.6407 0.1688 0.185 Uiso 1 1 calc R U . . .
H55C H 0.9654 0.5667 0.2107 0.185 Uiso 1 1 calc R U . . .
C56 C 0.9614(3) 0.5488(5) 0.0489(6) 0.169(4) Uani 1 1 d . . . . .
H56A H 0.9492 0.5496 -0.0008 0.253 Uiso 1 1 calc R U . . .
H56B H 0.9640 0.4940 0.0663 0.253 Uiso 1 1 calc R U . . .
H56C H 0.9849 0.5730 0.0437 0.253 Uiso 1 1 calc R U . . .
Zn3 Zn 0.96246(2) 0.81019(2) 0.69905(2) 0.04551(12) Uani 1 1 d . . . . .
N61 N 0.99444(7) 0.81303(15) 0.59651(14) 0.0458(5) Uani 1 1 d . . . . .
C62 C 0.98467(9) 0.7784(2) 0.53489(17) 0.0505(7) Uani 1 1 d . . . . .
H62A H 1.0012 0.7786 0.4938 0.061 Uiso 1 1 calc R U . . .
C63 C 0.95119(9) 0.7388(2) 0.52088(17) 0.0525(7) Uani 1 1 d . . . . .
C64 C 0.95028(11) 0.6905(2) 0.4547(2) 0.0651(9) Uani 1 1 d . . . . .
H64A H 0.9706 0.6888 0.4226 0.078 Uiso 1 1 calc R U . . .
C65 C 0.92125(13) 0.6462(3) 0.4353(2) 0.0733(11) Uani 1 1 d . . . . .
H65A H 0.9215 0.6134 0.3910 0.088 Uiso 1 1 calc R U . . .
C66 C 0.89124(12) 0.6503(2) 0.4822(2) 0.0659(9) Uani 1 1 d . . . . .
H66A H 0.8710 0.6189 0.4706 0.079 Uiso 1 1 calc R U . . .
C67 C 0.89083(10) 0.6994(2) 0.5447(2) 0.0571(8) Uani 1 1 d . . . . .
H67A H 0.8698 0.7024 0.5746 0.068 Uiso 1 1 calc R U . . .
C68 C 0.92057(9) 0.74612(19) 0.56670(17) 0.0486(7) Uani 1 1 d . . . . .
N69 N 0.91933(7) 0.79354(16) 0.63178(14) 0.0470(5) Uani 1 1 d . . . . .
C70 C 0.88710(8) 0.82890(18) 0.64891(17) 0.0454(6) Uani 1 1 d . . . . .
C71 C 0.86412(9) 0.8557(2) 0.59092(18) 0.0499(7) Uani 1 1 d . . . . .
H71A H 0.8712 0.8500 0.5390 0.060 Uiso 1 1 calc R U . . .
C72 C 0.83162(9) 0.8902(2) 0.6064(2) 0.0576(8) Uani 1 1 d . . . . .
H72A H 0.8168 0.9067 0.5653 0.069 Uiso 1 1 calc R U . . .
C73 C 0.82041(9) 0.9008(2) 0.6812(2) 0.0604(8) Uani 1 1 d . . . . .
H73A H 0.7978 0.9230 0.6920 0.073 Uiso 1 1 calc R U . . .
C74 C 0.84280(9) 0.8785(2) 0.73897(19) 0.0556(8) Uani 1 1 d . . . . .
H74A H 0.8356 0.8870 0.7905 0.067 Uiso 1 1 calc R U . . .
C75 C 0.87601(8) 0.84368(19) 0.72544(17) 0.0485(7) Uani 1 1 d . . . . .
C76 C 0.89577(9) 0.8220(2) 0.79364(17) 0.0497(7) Uani 1 1 d . . . . .
H76A H 0.8828 0.8217 0.8403 0.060 Uiso 1 1 calc R U . . .
N77 N 0.92841(7) 0.80346(17) 0.79826(14) 0.0500(6) Uani 1 1 d . . . . .
C78 C 0.94174(9) 0.7850(2) 0.87540(17) 0.0547(7) Uani 1 1 d . . . . .
H78A H 0.9525 0.7316 0.8750 0.066 Uiso 1 1 calc R U . . .
H78B H 0.9215 0.7842 0.9116 0.066 Uiso 1 1 calc R U . . .
C79 C 0.96933(9) 0.8447(2) 0.90358(17) 0.0501(7) Uani 1 1 d . . . . .
H79A H 0.9684 0.8922 0.8704 0.060 Uiso 1 1 calc R U . . .
H79B H 0.9632 0.8614 0.9563 0.060 Uiso 1 1 calc R U . . .
O80 O 1.0044(5) 0.7460(2) 0.7532(17) 0.034(2) Uani 0.5 1 d . . P A -1
C81 C 1.0019(6) 0.6645(4) 0.7343(6) 0.073(3) Uani 0.5 1 d . . P A -1
H81A H 1.0120 0.6555 0.6820 0.088 Uiso 0.5 1 calc R U P A -1
C82 C 0.9671(6) 0.6235(13) 0.7407(10) 0.094(6) Uani 0.5 1 d . . P A -1
H82A H 0.9505 0.6452 0.7027 0.141 Uiso 0.5 1 calc R U P A -1
H82B H 0.9575 0.6314 0.7922 0.141 Uiso 0.5 1 calc R U P A -1
H82C H 0.9703 0.5668 0.7313 0.141 Uiso 0.5 1 calc R U P A -1
C83 C 1.0251(7) 0.6272(13) 0.7923(14) 0.154(13) Uani 0.5 1 d . . P A -1
H83A H 1.0487 0.6518 0.7907 0.231 Uiso 0.5 1 calc R U P A -1
H83B H 1.0273 0.5706 0.7814 0.231 Uiso 0.5 1 calc R U P A -1
H83C H 1.0148 0.6345 0.8433 0.231 Uiso 0.5 1 calc R U P A -1
O90 O 0.9767(5) 0.9364(11) 0.7219(13) 0.036(2) Uani 0.5 1 d . . P A -1
C91 C 1.0045(6) 0.9599(4) 0.751(2) 0.036(4) Uani 0.5 1 d . U P A -1
O92 O 1.0305(5) 0.9211(11) 0.7759(14) 0.041(3) Uani 0.5 1 d . . P A -1
O93 O 1.00933(10) 1.0402(2) 0.7603(3) 0.0467(10) Uani 0.5 1 d . . P A -1
C94 C 0.98194(16) 1.0976(4) 0.7403(3) 0.0451(12) Uani 0.5 1 d . . P A -1
H94A H 0.9579 1.0735 0.7470 0.054 Uiso 0.5 1 calc R U P A -1
C95 C 0.98645(19) 1.1246(4) 0.6592(4) 0.0555(15) Uani 0.5 1 d . . P A -1
H95A H 0.9829 1.0797 0.6245 0.083 Uiso 0.5 1 calc R U P A -1
H95B H 1.0104 1.1459 0.6524 0.083 Uiso 0.5 1 calc R U P A -1
H95C H 0.9689 1.1658 0.6476 0.083 Uiso 0.5 1 calc R U P A -1
C96 C 0.9869(2) 1.1646(4) 0.7965(4) 0.0605(17) Uani 0.5 1 d . . P A -1
H96A H 0.9836 1.1448 0.8488 0.091 Uiso 0.5 1 calc R U P A -1
H96B H 0.9694 1.2061 0.7859 0.091 Uiso 0.5 1 calc R U P A -1
H96C H 1.0109 1.1864 0.7913 0.091 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O40 Zn1 N9 141.69(10) . .
O40 Zn1 O50 108.52(10) . .
N9 Zn1 O50 109.75(11) . .
O40 Zn1 N1 90.23(9) . .
N9 Zn1 N1 87.41(10) . .
O50 Zn1 N1 91.04(12) . .
O40 Zn1 N17 94.39(10) . .
N9 Zn1 N17 88.32(10) . .
O50 Zn1 N17 88.46(11) . .
N1 Zn1 N17 175.26(10) . .
O40 Zn2 N28 138.14(10) . .
O40 Zn2 O52 115.03(10) . .
N28 Zn2 O52 106.65(11) . .
O40 Zn2 N36 92.35(9) . .
N28 Zn2 N36 89.24(9) . .
O52 Zn2 N36 92.77(11) . .
O40 Zn2 N20 89.84(9) . .
N28 Zn2 N20 86.36(10) . .
O52 Zn2 N20 90.07(11) . .
N36 Zn2 N20 175.30(10) . .
C2 N1 C38 116.8(3) . .
C2 N1 Zn1 121.3(2) . .
C38 N1 Zn1 121.8(2) . .
N1 C2 C3 126.0(3) . .
C8 C3 C4 119.3(3) . .
C8 C3 C2 124.1(3) . .
C4 C3 C2 116.3(3) . .
C5 C4 C3 122.6(4) . .
C4 C5 C6 118.7(3) . .
C7 C6 C5 120.1(3) . .
C6 C7 C8 122.4(3) . .
N9 C8 C7 120.7(3) . .
N9 C8 C3 122.3(3) . .
C7 C8 C3 116.9(3) . .
C10 N9 C8 117.7(3) . .
C10 N9 Zn1 119.2(2) . .
C8 N9 Zn1 122.5(2) . .
N9 C10 C11 121.5(3) . .
N9 C10 C15 120.7(3) . .
C11 C10 C15 117.6(3) . .
C12 C11 C10 122.3(4) . .
C11 C12 C13 119.8(5) . .
C14 C13 C12 119.5(5) . .
C13 C14 C15 122.5(5) . .
C14 C15 C10 118.1(4) . .
C14 C15 C16 116.1(4) . .
C10 C15 C16 125.8(3) . .
N17 C16 C15 128.1(3) . .
C16 N17 C18 116.1(3) . .
C16 N17 Zn1 116.7(2) . .
C18 N17 Zn1 127.0(2) . .
N17 C18 C19 114.6(3) . .
N20 C19 C18 114.3(3) . .
C21 N20 C19 117.4(3) . .
C21 N20 Zn2 119.5(2) . .
C19 N20 Zn2 122.9(2) . .
N20 C21 C22 128.1(3) . .
C23 C22 C27 119.3(3) . .
C23 C22 C21 117.0(3) . .
C27 C22 C21 123.3(3) . .
C24 C23 C22 122.6(3) . .
C23 C24 C25 118.6(3) . .
C26 C25 C24 120.6(4) . .
C25 C26 C27 122.7(3) . .
N28 C27 C26 122.0(3) . .
N28 C27 C22 121.7(3) . .
C26 C27 C22 116.2(3) . .
C27 N28 C29 118.8(2) . .
C27 N28 Zn2 123.2(2) . .
C29 N28 Zn2 117.91(19) . .
N28 C29 C30 120.6(3) . .
N28 C29 C34 122.1(3) . .
C30 C29 C34 117.3(3) . .
C31 C30 C29 122.1(3) . .
C30 C31 C32 120.5(3) . .
C33 C32 C31 118.6(3) . .
C32 C33 C34 122.0(3) . .
C33 C34 C29 119.4(3) . .
C33 C34 C35 115.7(3) . .
C29 C34 C35 124.7(3) . .
N36 C35 C34 126.6(3) . .
C35 N36 C37 116.3(3) . .
C35 N36 Zn2 118.86(19) . .
C37 N36 Zn2 124.9(2) . .
N36 C37 C38 113.7(3) . .
N1 C38 C37 113.3(3) . .
C41 O40 Zn1 123.5(2) . .
C41 O40 Zn2 125.0(2) . .
Zn1 O40 Zn2 108.67(11) . .
O40 C41 C43 111.5(3) . .
O40 C41 C42 111.1(3) . .
C43 C41 C42 113.6(4) . .
C51 O50 Zn1 133.7(3) . .
O50 C51 O52 128.8(3) . .
O50 C51 O53 118.6(3) . .
O52 C51 O53 112.5(3) . .
C51 O52 Zn2 123.8(2) . .
C51 O53 C54 116.9(3) . .
O53 C54 C56 105.1(5) . .
O53 C54 C55 107.3(5) . .
C56 C54 C55 114.4(6) . .
N69 Zn3 O80 141.1(3) . .
N69 Zn3 N61 88.32(10) . .
O80 Zn3 N61 88.0(8) . .
N69 Zn3 N77 88.89(10) . .
O80 Zn3 N77 93.3(8) . .
N61 Zn3 N77 176.89(10) . .
N69 Zn3 O90 115.4(6) . .
O80 Zn3 O90 103.3(6) . .
N61 Zn3 O90 89.6(5) . .
N77 Zn3 O90 92.8(5) . .
C62 N61 C79 115.6(3) . 2_756
C62 N61 Zn3 121.8(2) . .
C79 N61 Zn3 122.01(19) 2_756 .
N61 C62 C63 127.0(3) . .
C68 C63 C64 119.7(3) . .
C68 C63 C62 125.2(3) . .
C64 C63 C62 115.1(3) . .
C65 C64 C63 122.5(4) . .
C64 C65 C66 118.2(3) . .
C67 C66 C65 120.5(4) . .
C66 C67 C68 122.7(4) . .
N69 C68 C63 122.9(3) . .
N69 C68 C67 120.8(3) . .
C63 C68 C67 116.3(3) . .
C70 N69 C68 117.2(3) . .
C70 N69 Zn3 121.13(19) . .
C68 N69 Zn3 121.7(2) . .
N69 C70 C71 121.4(3) . .
N69 C70 C75 122.5(3) . .
C71 C70 C75 116.0(3) . .
C72 C71 C70 122.6(3) . .
C71 C72 C73 120.8(3) . .
C74 C73 C72 118.1(3) . .
C73 C74 C75 122.7(3) . .
C74 C75 C70 119.8(3) . .
C74 C75 C76 115.0(3) . .
C70 C75 C76 125.1(3) . .
N77 C76 C75 127.5(3) . .
C76 N77 C78 116.0(3) . .
C76 N77 Zn3 120.8(2) . .
C78 N77 Zn3 123.0(2) . .
N77 C78 C79 112.6(3) . .
N61 C79 C78 112.9(3) 2_756 .
C81 O80 Zn3 135.8(13) . 2_756
C81 O80 Zn3 110.1(13) . .
Zn3 O80 Zn3 113.47(19) 2_756 .
O80 C81 C83 102.5(16) . .
O80 C81 C82 119.5(17) . .
C83 C81 C82 105.7(10) . .
C91 O90 Zn3 125.9(14) . .
O90 C91 O92 129.5(6) . .
O90 C91 O93 118.7(18) . .
O92 C91 O93 112(2) . .
C91 O92 Zn3 133.6(17) . 2_756
C91 O93 C94 122.2(12) . .
O93 C94 C95 110.3(5) . .
O93 C94 C96 105.0(5) . .
C95 C94 C96 111.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O40 1.972(2) .
Zn1 N9 1.986(2) .
Zn1 O50 2.040(3) .
Zn1 N1 2.166(3) .
Zn1 N17 2.200(3) .
Zn2 O40 1.974(2) .
Zn2 N28 1.997(2) .
Zn2 O52 2.056(3) .
Zn2 N36 2.154(2) .
Zn2 N20 2.179(2) .
N1 C2 1.280(4) .
N1 C38 1.463(4) .
C2 C3 1.461(5) .
C3 C8 1.409(5) .
C3 C4 1.410(5) .
C4 C5 1.365(6) .
C5 C6 1.388(6) .
C6 C7 1.385(5) .
C7 C8 1.408(4) .
C8 N9 1.385(4) .
N9 C10 1.380(4) .
C10 C11 1.409(5) .
C10 C15 1.421(5) .
C11 C12 1.366(6) .
C12 C13 1.384(8) .
C13 C14 1.365(8) .
C14 C15 1.403(6) .
C15 C16 1.440(6) .
C16 N17 1.278(5) .
N17 C18 1.464(4) .
C18 C19 1.526(5) .
C19 N20 1.471(4) .
N20 C21 1.274(4) .
C21 C22 1.445(5) .
C22 C23 1.417(5) .
C22 C27 1.422(4) .
C23 C24 1.366(6) .
C24 C25 1.390(6) .
C25 C26 1.375(5) .
C26 C27 1.418(5) .
C27 N28 1.375(4) .
N28 C29 1.392(4) .
C29 C30 1.400(4) .
C29 C34 1.417(4) .
C30 C31 1.378(4) .
C31 C32 1.390(5) .
C32 C33 1.377(5) .
C33 C34 1.401(4) .
C34 C35 1.459(4) .
C35 N36 1.271(4) .
N36 C37 1.463(4) .
C37 C38 1.538(5) .
O40 C41 1.416(4) .
C41 C43 1.471(6) .
C41 C42 1.482(5) .
O50 C51 1.232(4) .
C51 O52 1.249(5) .
C51 O53 1.353(4) .
O53 C54 1.477(6) .
C54 C56 1.493(9) .
C54 C55 1.568(10) .
Zn3 N69 2.020(3) .
Zn3 O80 2.132(14) .
Zn3 N61 2.160(2) .
Zn3 N77 2.160(3) .
Zn3 O90 2.235(17) .
N61 C62 1.277(4) .
N61 C79 1.465(4) 2_756
C62 C63 1.447(5) .
C63 C68 1.410(5) .
C63 C64 1.414(5) .
C64 C65 1.367(6) .
C65 C66 1.399(6) .
C66 C67 1.372(5) .
C67 C68 1.421(5) .
C68 N69 1.391(4) .
N69 C70 1.386(4) .
C70 C71 1.404(5) .
C70 C75 1.422(4) .
C71 C72 1.383(5) .
C72 C73 1.385(5) .
C73 C74 1.365(5) .
C74 C75 1.402(5) .
C75 C76 1.448(5) .
C76 N77 1.271(4) .
N77 C78 1.468(4) .
C78 C79 1.528(5) .
C79 N61 1.465(4) 2_756
O80 C81 1.421(11) .
O80 Zn3 1.851(14) 2_756
C81 C83 1.48(3) .
C81 C82 1.49(3) .
O90 C91 1.23(3) .
C91 O92 1.26(3) .
C91 O93 1.380(9) .
O92 Zn3 1.943(19) 2_756
O93 C94 1.458(7) .
C94 C95 1.497(9) .
C94 C96 1.509(9) .
