#------------------------------------------------------------------------------
#$Date: 2019-05-22 04:18:59 +0300 (Wed, 22 May 2019) $
#$Revision: 215382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700041.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_7700041
loop_
_publ_author_name
'Gheorghe, Andreea'
'Imaz, Inhar'
'van der Vlugt, Jarl Ivar'
'Maspoch, Daniel'
'Tanase, Stefania'
_publ_section_title
;
 Tuning the supramolecular isomerism of MOF-74 by controlling the
 synthesis conditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT01572H
_journal_year                    2019
_chemical_formula_moiety         'C39 H33 N3 O21 Zn6, C5 H9 N O'
_chemical_formula_sum            'C44 H42 N4 O22 Zn6'
_chemical_formula_weight         1371.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           -P2yab
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.39(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.030(4)
_cell_length_b                   23.660(4)
_cell_length_c                   15.820(4)
_cell_measurement_reflns_used    1820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     4820(3)
_computing_cell_refinement       'xds (kabsch, 2010)'
_computing_data_collection       MxCube
_computing_data_reduction        'xds (kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'PILATUS DECTRIS'
_diffrn_measurement_method       'profile data from fi/scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72656
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54775
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.624
_diffrn_reflns_theta_max         25.624
_diffrn_reflns_theta_min         2.270
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.212
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       rod
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+7.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7018
_reflns_number_total             7914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01572h2.cif
_cod_data_source_block           hims74
_cod_database_code               7700041
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 0.01090(3) 0.57431(2) 0.25303(3) 0.01421(11) Uani 1 1 d . . . . .
Zn2 Zn -0.15903(3) 0.29829(2) 0.03569(3) 0.01409(11) Uani 1 1 d . . . . .
Zn3 Zn 0.15340(3) 0.29502(2) 0.46712(3) 0.01409(11) Uani 1 1 d . . . . .
Zn4 Zn -0.32735(3) 0.20873(2) -0.01181(3) 0.01791(11) Uani 1 1 d . . . . .
Zn5 Zn -0.04165(3) 0.44929(2) 0.24550(3) 0.01855(11) Uani 1 1 d . . . . .
O2 O -0.1502(2) 0.37392(10) -0.00843(18) 0.0209(6) Uani 1 1 d . . . . .
O3 O 0.1373(2) 0.37352(10) 0.49022(18) 0.0227(6) Uani 1 1 d . . . . .
O4 O 0.0346(2) 0.51251(9) 0.34088(17) 0.0182(5) Uani 1 1 d . . . . .
O5 O -0.1052(2) 0.61997(10) 0.25010(18) 0.0208(6) Uani 1 1 d . . . . .
O6 O 0.1231(2) 0.62149(10) 0.25159(18) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.02182(19) 0.26436(11) 0.38475(18) 0.0225(6) Uani 1 1 d . . . . .
O8 O -0.26830(18) 0.27701(10) 0.07695(17) 0.0173(5) Uani 1 1 d . . . . .
O9 O -0.02568(19) 0.26812(11) 0.11811(18) 0.0205(6) Uani 1 1 d . . . . .
O10 O -0.4496(2) 0.21367(12) 0.02287(18) 0.0239(6) Uani 1 1 d . . . . .
O11 O 0.26414(19) 0.27234(11) 0.42906(17) 0.0215(6) Uani 1 1 d . . . . .
O12 O -0.0213(2) 0.51078(10) 0.16558(18) 0.0203(6) Uani 1 1 d . . . . .
O13 O -0.2623(2) 0.74770(11) 0.06695(18) 0.0224(6) Uani 1 1 d . . . . .
O14 O 0.2637(2) 0.75301(11) 0.42408(18) 0.0242(6) Uani 1 1 d . . . . .
O15 O -0.0825(2) 0.39753(10) 0.13790(19) 0.0256(6) Uani 1 1 d . . . . .
O16 O -0.0466(2) 0.28718(12) 0.48445(19) 0.0254(6) Uani 1 1 d . . . . .
O17 O 0.1117(2) 0.67111(12) 0.3651(2) 0.0322(7) Uani 1 1 d . . . . .
O18 O 0.0421(2) 0.39469(10) 0.34440(18) 0.0244(6) Uani 1 1 d . . . . .
O19 O -0.1078(2) 0.66480(11) 0.12753(19) 0.0255(6) Uani 1 1 d . . . . .
O20 O -0.2260(2) 0.15462(12) 0.0791(2) 0.0345(7) Uani 1 1 d . . . . .
O21 O -0.1790(2) 0.46536(14) 0.2530(2) 0.0384(7) Uani 1 1 d . . . . .
C92 C 0.0382(3) 0.54684(14) 0.0555(3) 0.0167(7) Uani 1 1 d . . . . .
C31 C -0.1910(3) 0.70651(14) 0.3077(3) 0.0188(8) Uani 1 1 d . . . . .
H31 H -0.151934 0.679063 0.348973 0.023 Uiso 1 1 calc R U . . .
C91 C -0.0193(3) 0.55149(14) 0.4546(3) 0.0177(7) Uani 1 1 d . . . . .
H91 H -0.032813 0.586265 0.424706 0.021 Uiso 1 1 calc R U . . .
C1 C 0.0543(3) 0.27090(14) 0.1002(3) 0.0170(7) Uani 1 1 d . . . . .
C2 C -0.1337(3) 0.66126(14) 0.1950(3) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.1414(3) 0.66625(15) 0.2999(3) 0.0198(8) Uani 1 1 d . . . . .
C4 C 0.0745(3) 0.40508(14) 0.4298(3) 0.0177(8) Uani 1 1 d . . . . .
C5 C -0.0115(3) 0.50494(14) 0.0851(3) 0.0168(7) Uani 1 1 d . . . . .
C6 C -0.2601(3) 0.26608(14) 0.1630(2) 0.0145(7) Uani 1 1 d . . . . .
C7 C 0.2557(3) 0.25917(14) 0.3432(3) 0.0163(7) Uani 1 1 d . . . . .
C8 C 0.1983(3) 0.71200(14) 0.2734(3) 0.0173(8) Uani 1 1 d . . . . .
C9 C -0.1958(3) 0.70593(14) 0.2178(3) 0.0155(7) Uani 1 1 d . . . . .
C10 C 0.3410(3) 0.23816(14) 0.3282(3) 0.0170(7) Uani 1 1 d . . . . .
C11 C -0.0502(3) 0.45747(14) 0.0280(3) 0.0162(7) Uani 1 1 d . . . . .
C12 C 0.1927(3) 0.71295(15) 0.1838(3) 0.0190(8) Uani 1 1 d . . . . .
C14 C -0.0559(3) 0.27179(15) 0.4047(3) 0.0182(8) Uani 1 1 d . . . . .
C15 C -0.1683(3) 0.27476(15) 0.2391(3) 0.0183(8) Uani 1 1 d . . . . .
C16 C 0.1549(3) 0.25626(14) 0.1781(2) 0.0152(7) Uani 1 1 d . . . . .
N2S N -0.1407(3) 0.12310(15) 0.2253(3) 0.0363(9) Uani 1 1 d . . . . .
C18 C -0.2550(3) 0.74663(15) 0.1538(3) 0.0185(8) Uani 1 1 d . . . . .
C19 C 0.1635(3) 0.26768(15) 0.2670(3) 0.0192(8) Uani 1 1 d . . . . .
H19 H 0.105979 0.281389 0.275771 0.023 Uiso 1 1 calc R U . . .
C20 C 0.0173(3) 0.50720(14) 0.4181(2) 0.0153(7) Uani 1 1 d . . . . .
C22 C 0.2570(3) 0.75298(15) 0.3372(3) 0.0188(8) Uani 1 1 d . . . . .
N3S N -0.2671(3) 0.49286(17) 0.3391(3) 0.0406(9) Uani 1 1 d . . . . .
C24 C 0.0362(3) 0.45515(14) 0.4654(3) 0.0166(7) Uani 1 1 d . . . . .
C25 C -0.0979(3) 0.40763(14) 0.0552(3) 0.0186(8) Uani 1 1 d . . . . .
C28 C -0.2848(4) 0.5503(2) 0.3091(4) 0.0488(13) Uani 1 1 d . . . . .
H28A H -0.322509 0.569179 0.339903 0.073 Uiso 1 1 calc R U . . .
H28B H -0.219431 0.568848 0.323470 0.073 Uiso 1 1 calc R U . . .
H28C H -0.324478 0.551347 0.243785 0.073 Uiso 1 1 calc R U . . .
C29 C -0.2180(3) 0.4561(2) 0.3101(3) 0.0343(10) Uani 1 1 d . . . . .
C32 C -0.2238(3) 0.12769(17) 0.1479(3) 0.0300(9) Uani 1 1 d . . . . .
C34 C -0.3114(5) 0.4708(3) 0.4013(4) 0.0557(15) Uani 1 1 d . . . . .
H34A H -0.386599 0.469292 0.371849 0.067 Uiso 1 1 calc R U . . .
H34B H -0.290993 0.493367 0.456863 0.067 Uiso 1 1 calc R U . . .
C37 C -0.3112(4) 0.0949(2) 0.1553(4) 0.0495(13) Uani 1 1 d . . . . .
H37A H -0.368820 0.119575 0.148762 0.059 Uiso 1 1 calc R U . . .
H37B H -0.335331 0.065927 0.108004 0.059 Uiso 1 1 calc R U . . .
C42 C -0.0405(4) 0.1492(2) 0.2431(4) 0.0497(13) Uani 1 1 d . . . . .
H42A H 0.007555 0.139686 0.304143 0.075 Uiso 1 1 calc R U . . .
H42B H -0.014508 0.135521 0.199121 0.075 Uiso 1 1 calc R U . . .
H42C H -0.048550 0.189463 0.237570 0.075 Uiso 1 1 calc R U . . .
C1S C -0.1560(5) 0.0880(3) 0.2939(4) 0.0600(16) Uani 1 1 d . . . . .
H1S1 H -0.144442 0.109455 0.349337 0.072 Uiso 1 1 calc R U . . .
H1S2 H -0.109069 0.055904 0.309746 0.072 Uiso 1 1 calc R U . . .
C2S C -0.2671(6) 0.0688(4) 0.2489(5) 0.094(3) Uani 1 1 d . . . . .
H2S1 H -0.270602 0.027888 0.244243 0.113 Uiso 1 1 calc R U . . .
H2S2 H -0.305781 0.081007 0.284642 0.113 Uiso 1 1 calc R U . . .
C20S C -0.2209(4) 0.3986(2) 0.3520(4) 0.0514(14) Uani 1 1 d . . . . .
H20A H -0.265401 0.372660 0.305536 0.062 Uiso 1 1 calc R U . . .
H20B H -0.151801 0.382462 0.379989 0.062 Uiso 1 1 calc R U . . .
C21S C -0.2635(5) 0.4101(3) 0.4227(5) 0.0674(18) Uani 1 1 d . . . . .
H21A H -0.208868 0.408577 0.484098 0.081 Uiso 1 1 calc R U . . .
H21B H -0.316361 0.382524 0.418688 0.081 Uiso 1 1 calc R U . . .
Zn6 Zn 0.13482(3) 0.73735(2) 0.44984(3) 0.02012(12) Uani 1 1 d . . . . .
C1P C -0.0079(8) 0.8305(4) 0.3331(7) 0.0354(15) Uiso 0.6 1 d . . P A 1
O1N O 0.0481(5) 0.7895(3) 0.3533(5) 0.0404(15) Uani 0.6 1 d . . P A 1
N1N N -0.0535(9) 0.8615(4) 0.2768(8) 0.056(3) Uani 0.6 1 d . . P A 1
C2N C -0.1188(10) 0.9076(5) 0.2875(12) 0.081(4) Uani 0.6 1 d . . P A 1
H2N1 H -0.191833 0.901329 0.249885 0.097 Uiso 0.6 1 calc R U P A 1
H2N2 H -0.098093 0.944098 0.272522 0.097 Uiso 0.6 1 calc R U P A 1
C4N C -0.0315(8) 0.8547(4) 0.4284(7) 0.060(3) Uani 0.6 1 d . . P A 1
H4N1 H -0.067356 0.826315 0.449013 0.072 Uiso 0.6 1 calc R U P A 1
H4N2 H 0.032644 0.864917 0.479196 0.072 Uiso 0.6 1 calc R U P A 1
C3N C -0.0948(7) 0.9025(4) 0.3927(8) 0.118(4) Uani 0.6 1 d . . P A 1
H3N1 H -0.059452 0.936261 0.424695 0.142 Uiso 0.6 1 calc R U P A 1
H3N2 H -0.159096 0.898665 0.401558 0.142 Uiso 0.6 1 calc R U P A 1
C6N C -0.0509(15) 0.8478(5) 0.1884(12) 0.069(4) Uani 0.6 1 d . . P A 1
H6N1 H -0.090511 0.875231 0.143527 0.103 Uiso 0.6 1 calc R U P A 1
H6N2 H 0.019681 0.848120 0.193753 0.103 Uiso 0.6 1 calc R U P A 1
H6N3 H -0.080172 0.810921 0.169484 0.103 Uiso 0.6 1 calc R U P A 1
C1J C -0.0099(12) 0.8332(7) 0.3581(11) 0.0354(15) Uiso 0.4 1 d . . P A 2
C3O C -0.0039(12) 0.8202(7) 0.2368(12) 0.066(3) Uani 0.4 1 d . . P A 2
H3O1 H 0.066751 0.823263 0.240944 0.079 Uiso 0.4 1 calc R U P A 2
H3O2 H -0.030916 0.783132 0.212934 0.079 Uiso 0.4 1 calc R U P A 2
N4O N -0.0729(12) 0.8739(7) 0.3195(14) 0.062(5) Uani 0.4 1 d . . P A 2
C1O C -0.1194(15) 0.8978(8) 0.2277(13) 0.066(3) Uani 0.4 1 d . . P A 2
H1O1 H -0.104016 0.937767 0.228256 0.079 Uiso 0.4 1 calc R U P A 2
H1O2 H -0.194130 0.892550 0.201336 0.079 Uiso 0.4 1 calc R U P A 2
C2O C -0.071(2) 0.8659(10) 0.177(2) 0.066(3) Uani 0.4 1 d . . P A 2
H2O1 H -0.029066 0.891033 0.157299 0.079 Uiso 0.4 1 calc R U P A 2
H2O2 H -0.124066 0.849369 0.122607 0.079 Uiso 0.4 1 calc R U P A 2
C3K C -0.0948(7) 0.9025(4) 0.3927(8) 0.118(4) Uani 0.4 1 d . . P A 2
H3K1 H -0.141916 0.933325 0.366598 0.177 Uiso 0.4 1 calc R U P A 2
H3K2 H -0.125640 0.876111 0.420520 0.177 Uiso 0.4 1 calc R U P A 2
H3K3 H -0.031264 0.916719 0.438581 0.177 Uiso 0.4 1 calc R U P A 2
O1O O 0.0396(8) 0.8064(5) 0.4002(9) 0.057(3) Uani 0.4 1 d . . P A 2
C36 C 1.0581(9) 0.1047(5) 0.0753(9) 0.082(3) Uiso 0.7 1 d . . P B 1
H36A H 1.105289 0.091870 0.134838 0.123 Uiso 0.7 1 calc R U P B 1
H36B H 1.041609 0.143736 0.079012 0.123 Uiso 0.7 1 calc R U P B 1
H36C H 1.089887 0.100533 0.031975 0.123 Uiso 0.7 1 calc R U P B 1
N1S N 0.9623(5) 0.0708(3) 0.0449(5) 0.0490(16) Uani 0.7 1 d . . P B 1
C11S C 0.8347(7) 0.0063(4) 0.0432(6) 0.058(2) Uani 0.7 1 d . . P B 1
H11A H 0.790852 0.009552 0.077395 0.070 Uiso 0.7 1 calc R U P B 1
H11B H 0.839345 -0.033207 0.029106 0.070 Uiso 0.7 1 calc R U P B 1
C12S C 0.7892(9) 0.0416(5) -0.0468(7) 0.076(4) Uani 0.7 1 d . . P B 1
H12A H 0.767503 0.017287 -0.100513 0.092 Uiso 0.7 1 calc R U P B 1
H12B H 0.730155 0.063774 -0.048862 0.092 Uiso 0.7 1 calc R U P B 1
O1M O 1.0015(14) 0.0170(7) 0.1672(10) 0.099(5) Uani 0.7 1 d . . P B 1
C43 C 0.9394(8) 0.0295(4) 0.0976(8) 0.050(3) Uani 0.7 1 d . . P B 1
C3Y C 0.8775(11) 0.0795(7) -0.0427(8) 0.070(3) Uani 0.7 1 d . . P B 1
H3Y1 H 0.898939 0.070203 -0.092283 0.083 Uiso 0.7 1 calc R U P B 1
H3Y2 H 0.855719 0.118685 -0.049174 0.083 Uiso 0.7 1 calc R U P B 1
N7S N 0.898(2) 0.0511(10) 0.0199(17) 0.087(6) Uiso 0.3 1 d D . P C 2
C6L C 1.051(2) 0.0851(14) 0.089(2) 0.110(8) Uiso 0.3 1 d D . P C 2
H6L1 H 1.083617 0.105188 0.146511 0.131 Uiso 0.3 1 calc R U P C 2
H6L2 H 1.105602 0.065427 0.076729 0.131 Uiso 0.3 1 calc R U P C 2
C7L C 0.810(3) 0.0249(14) -0.014(3) 0.087(6) Uiso 0.3 1 d D . P C 2
H7L1 H 0.821780 -0.015172 -0.008657 0.131 Uiso 0.3 1 calc R U P C 2
H7L2 H 0.773999 0.034827 -0.077590 0.131 Uiso 0.3 1 calc R U P C 2
H7L3 H 0.768601 0.035522 0.019501 0.131 Uiso 0.3 1 calc R U P C 2
C11L C 1.001(2) 0.1239(13) 0.0167(19) 0.110(8) Uiso 0.3 1 d D . P C 2
H11C H 1.042851 0.131399 -0.018062 0.131 Uiso 0.3 1 calc R U P C 2
H11D H 0.988053 0.159245 0.041423 0.131 Uiso 0.3 1 calc R U P C 2
O1T O 0.993(3) 0.0136(14) 0.183(2) 0.055(5) Uiso 0.3 1 d D . P C 2
C43K C 0.969(2) 0.0404(14) 0.096(3) 0.055(5) Uiso 0.3 1 d D . P C 2
C3X C 0.899(3) 0.0960(17) -0.044(3) 0.095(16) Uiso 0.3 1 d D . P C 2
H3X1 H 0.839969 0.121457 -0.059077 0.115 Uiso 0.3 1 calc R U P C 2
H3X2 H 0.900581 0.080891 -0.100612 0.115 Uiso 0.3 1 calc R U P C 2
H15 H -0.105800 0.290000 0.225600 0.050 Uiso 1 1 d . U . . .
H92 H 0.066000 0.584394 0.094100 0.050 Uiso 1 1 d . U . . .
H12 H 0.148705 0.681911 0.143909 0.024(11) Uiso 1 1 d . . . . .
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'
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'
N N 0.0061 0.0033 '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
O6 Zn1 O5 110.96(11) . .
O6 Zn1 O4 122.01(12) . .
O5 Zn1 O4 109.76(11) . .
O6 Zn1 O12 113.09(11) . .
O5 Zn1 O12 116.87(12) . .
O4 Zn1 O12 81.68(11) . .
O6 Zn1 Zn5 138.23(8) . .
O5 Zn1 Zn5 110.65(8) . .
O4 Zn1 Zn5 43.05(8) . .
O12 Zn1 Zn5 41.02(7) . .
O9 Zn2 O2 113.45(11) . .
O9 Zn2 O8 110.80(11) . .
O2 Zn2 O8 121.82(11) . .
O9 Zn2 O13 113.96(12) . 2_445
O2 Zn2 O13 111.04(11) . 2_445
O8 Zn2 O13 82.04(11) . 2_445
O9 Zn2 Zn4 110.91(8) . .
O2 Zn2 Zn4 135.07(8) . .
O8 Zn2 Zn4 42.89(7) . .
O13 Zn2 Zn4 40.92(7) 2_445 .
O3 Zn3 O14 113.76(11) . 2_546
O3 Zn3 O7 109.78(11) . .
O14 Zn3 O7 119.05(13) 2_546 .
O3 Zn3 O11 119.47(11) . .
O14 Zn3 O11 82.06(11) 2_546 .
O7 Zn3 O11 110.72(11) . .
O3 Zn3 Zn6 121.16(8) . 2_546
O14 Zn3 Zn6 41.06(8) 2_546 2_546
O7 Zn3 Zn6 129.02(8) . 2_546
O11 Zn3 Zn6 41.54(8) . 2_546
O19 Zn4 O10 98.90(11) 2_445 .
O19 Zn4 O13 88.66(10) 2_445 2_445
O10 Zn4 O13 147.34(12) . 2_445
O19 Zn4 O20 105.04(13) 2_445 .
O10 Zn4 O20 106.19(12) . .
O13 Zn4 O20 102.32(12) 2_445 .
O19 Zn4 O8 160.32(11) 2_445 .
O10 Zn4 O8 85.69(10) . .
O13 Zn4 O8 77.74(10) 2_445 .
O20 Zn4 O8 91.84(12) . .
O19 Zn4 Zn2 128.34(8) 2_445 .
O10 Zn4 Zn2 123.95(8) . .
O13 Zn4 Zn2 39.69(7) 2_445 .
O20 Zn4 Zn2 90.43(10) . .
O8 Zn4 Zn2 39.68(7) . .
O15 Zn5 O18 98.70(12) . .
O15 Zn5 O21 102.09(13) . .
O18 Zn5 O21 110.70(13) . .
O15 Zn5 O12 88.39(10) . .
O18 Zn5 O12 139.96(12) . .
O21 Zn5 O12 106.09(13) . .
O15 Zn5 O4 161.64(10) . .
O18 Zn5 O4 85.67(11) . .
O21 Zn5 O4 92.87(12) . .
O12 Zn5 O4 77.16(11) . .
O15 Zn5 Zn1 128.03(7) . .
O18 Zn5 Zn1 122.50(8) . .
O21 Zn5 Zn1 92.11(10) . .
O12 Zn5 Zn1 39.78(7) . .
O4 Zn5 Zn1 39.58(7) . .
C25 O2 Zn2 113.2(2) . .
C4 O3 Zn3 121.9(2) . .
C20 O4 Zn1 132.6(2) . .
C20 O4 Zn5 111.3(2) . .
Zn1 O4 Zn5 97.36(11) . .
C2 O5 Zn1 118.6(2) . .
C3 O6 Zn1 116.3(2) . .
C14 O7 Zn3 118.0(2) . .
C6 O8 Zn2 128.6(2) . .
C6 O8 Zn4 112.6(2) . .
Zn2 O8 Zn4 97.43(11) . .
C1 O9 Zn2 122.3(2) . .
C1 O10 Zn4 125.0(2) 4_565 .
C7 O11 Zn3 127.6(2) . .
C7 O11 Zn6 126.7(2) . 2_546
Zn3 O11 Zn6 99.35(11) . 2_546
C5 O12 Zn1 131.6(2) . .
C5 O12 Zn5 127.8(2) . .
Zn1 O12 Zn5 99.20(11) . .
C18 O13 Zn2 130.5(2) . 2_455
C18 O13 Zn4 129.0(2) . 2_455
Zn2 O13 Zn4 99.39(11) 2_455 2_455
C22 O14 Zn3 133.5(2) . 2_556
C22 O14 Zn6 119.9(2) . .
Zn3 O14 Zn6 100.58(12) 2_556 .
C25 O15 Zn5 130.1(2) . .
C14 O16 Zn6 126.5(2) . 3_566
C3 O17 Zn6 126.9(2) . .
C4 O18 Zn5 123.8(2) . .
C2 O19 Zn4 129.5(2) . 2_455
C32 O20 Zn4 135.0(3) . .
C29 O21 Zn5 135.6(3) . .
C5 C92 C11 121.8(3) . 3_565
C22 C31 C9 121.9(3) 4_575 .
C24 C91 C20 121.3(3) 3_566 .
O10 C1 O9 122.3(3) 4_665 .
O10 C1 C16 122.0(3) 4_665 .
O9 C1 C16 115.7(3) . .
O19 C2 O5 121.2(3) . .
O19 C2 C9 123.1(3) . .
O5 C2 C9 115.7(3) . .
O17 C3 O6 120.9(3) . .
O17 C3 C8 123.2(3) . .
O6 C3 C8 115.9(3) . .
O3 C4 O18 122.8(3) . .
O3 C4 C24 115.5(3) . .
O18 C4 C24 121.6(3) . .
O12 C5 C92 119.9(3) . .
O12 C5 C11 122.1(3) . .
C92 C5 C11 118.0(3) . .
O8 C6 C15 121.8(3) . .
O8 C6 C16 120.4(3) . 4_565
C15 C6 C16 117.8(3) . 4_565
O11 C7 C19 121.2(3) . .
O11 C7 C10 120.8(3) . .
C19 C7 C10 117.9(3) . .
C12 C8 C22 120.1(3) . .
C12 C8 C3 118.4(3) . .
C22 C8 C3 121.5(3) . .
C31 C9 C18 120.1(3) . .
C31 C9 C2 116.9(3) . .
C18 C9 C2 122.9(3) . .
C15 C10 C7 120.3(3) 4_665 .
C15 C10 C14 117.2(3) 4_665 4_665
C7 C10 C14 122.5(3) . 4_665
C92 C11 C5 120.2(3) 3_565 .
C92 C11 C25 116.6(3) 3_565 .
C5 C11 C25 123.1(3) . .
C8 C12 C18 122.2(3) . 4_675
O7 C14 O16 122.0(3) . .
O7 C14 C10 115.6(3) . 4_565
O16 C14 C10 122.4(3) . 4_565
C6 C15 C10 121.8(3) . 4_565
C19 C16 C6 120.3(3) . 4_665
C19 C16 C1 117.5(3) . .
C6 C16 C1 122.1(3) 4_665 .
C32 N2S C1S 113.8(4) . .
C32 N2S C42 125.0(4) . .
C1S N2S C42 121.1(4) . .
O13 C18 C12 120.0(3) . 4_575
O13 C18 C9 122.4(3) . .
C12 C18 C9 117.7(3) 4_575 .
C7 C19 C16 121.8(3) . .
O4 C20 C91 122.5(3) . .
O4 C20 C24 120.1(3) . .
C91 C20 C24 117.4(3) . .
O14 C22 C31 120.7(3) . 4_675
O14 C22 C8 121.3(3) . .
C31 C22 C8 118.0(4) 4_675 .
C29 N3S C28 124.4(4) . .
C29 N3S C34 115.3(4) . .
C28 N3S C34 120.2(4) . .
C91 C24 C20 121.3(3) 3_566 .
C91 C24 C4 118.1(3) 3_566 .
C20 C24 C4 120.6(3) . .
O15 C25 O2 120.8(3) . .
O15 C25 C11 122.3(3) . .
O2 C25 C11 116.8(3) . .
O21 C29 N3S 125.7(5) . .
O21 C29 C20S 124.6(4) . .
N3S C29 C20S 109.5(4) . .
O20 C32 N2S 123.9(4) . .
O20 C32 C37 126.5(4) . .
N2S C32 C37 109.6(4) . .
N3S C34 C21S 102.4(4) . .
C2S C37 C32 105.2(5) . .
N2S C1S C2S 104.6(5) . .
C37 C2S C1S 106.7(5) . .
C21S C20S C29 104.6(4) . .
C20S C21S C34 105.7(4) . .
O1N Zn6 O16 105.5(2) . 3_566
O1N Zn6 O17 94.9(2) . .
O16 Zn6 O17 98.74(11) 3_566 .
O1N Zn6 O14 93.1(2) . .
O16 Zn6 O14 160.19(12) 3_566 .
O17 Zn6 O14 85.96(11) . .
O1N Zn6 O11 117.2(2) . 2_556
O16 Zn6 O11 88.42(11) 3_566 2_556
O17 Zn6 O11 144.00(13) . 2_556
O14 Zn6 O11 76.96(11) . 2_556
O16 Zn6 O1O 89.3(4) 3_566 .
O17 Zn6 O1O 117.2(4) . .
O14 Zn6 O1O 105.8(3) . .
O11 Zn6 O1O 98.0(3) 2_556 .
O1N Zn6 Zn3 104.48(19) . 2_556
O16 Zn6 Zn3 127.28(8) 3_566 2_556
O17 Zn6 Zn3 120.62(9) . 2_556
O14 Zn6 Zn3 38.36(7) . 2_556
O11 Zn6 Zn3 39.10(7) 2_556 2_556
N1N C1P O1N 146.2(12) . .
N1N C1P C4N 102.8(9) . .
O1N C1P C4N 111.0(8) . .
C1P O1N Zn6 147.8(7) . .
C1P N1N C6N 112.9(12) . .
C1P N1N C2N 124.7(14) . .
C6N N1N C2N 122.0(12) . .
N1N C2N C3N 100.6(10) . .
C3N C4N C1P 102.8(8) . .
C4N C3N C2N 108.8(8) . .
O1O C1J N4O 167(2) . .
O1O C1J C3O 105.5(15) . .
N4O C1J C3O 86.7(13) . .
C2O C3O C1J 104(2) . .
C1J N4O C1O 136(2) . .
C1J N4O C3K 106.8(16) . .
C1O N4O C3K 117.1(16) . .
N4O C1O C2O 103.2(17) . .
C1O C2O C3O 110(2) . .
C1J O1O Zn6 161.8(15) . .
C43 N1S C3Y 112.0(10) . .
C43 N1S C36 125.5(8) . .
C3Y N1S C36 122.4(10) . .
C43 C11S C12S 106.6(8) . .
C3Y C12S C11S 104.4(7) . .
O1M C43 N1S 119.2(13) . .
O1M C43 C11S 131.8(14) . .
N1S C43 C11S 108.8(9) . .
N1S C3Y C12S 107.9(10) . .
C43K N7S C7L 125(3) . .
C43K N7S C3X 126(3) . .
C7L N7S C3X 109(2) . .
C11L C6L C43K 110(3) . .
C6L C11L C3X 106(3) . .
N7S C43K O1T 144(3) . .
N7S C43K C6L 97(3) . .
O1T C43K C6L 117(3) . .
N7S C3X C11L 98(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.937(2) .
Zn1 O5 1.940(2) .
Zn1 O4 1.953(2) .
Zn1 O12 1.970(2) .
Zn1 Zn5 3.0394(8) .
Zn2 O9 1.942(3) .
Zn2 O2 1.943(2) .
Zn2 O8 1.956(2) .
Zn2 O13 1.966(3) 2_445
Zn2 Zn4 3.0368(10) .
Zn3 O3 1.924(3) .
Zn3 O14 1.927(3) 2_546
Zn3 O7 1.929(3) .
Zn3 O11 1.951(3) .
Zn3 Zn6 3.0524(15) 2_546
Zn4 O19 1.984(3) 2_445
Zn4 O10 2.001(3) .
Zn4 O13 2.016(3) 2_445
Zn4 O20 2.026(3) .
Zn4 O8 2.084(3) .
Zn5 O15 1.988(3) .
Zn5 O18 2.010(3) .
Zn5 O21 2.013(3) .
Zn5 O12 2.021(2) .
Zn5 O4 2.092(3) .
O2 C25 1.266(4) .
O3 C4 1.257(4) .
O4 C20 1.342(4) .
O5 C2 1.264(4) .
O6 C3 1.271(4) .
O7 C14 1.262(4) .
O8 C6 1.345(4) .
O9 C1 1.263(4) .
O10 C1 1.257(4) 4_565
O11 C7 1.352(4) .
O11 Zn6 2.052(3) 2_546
O12 C5 1.341(4) .
O13 C18 1.337(5) .
O14 C22 1.340(5) .
O14 Zn6 2.040(3) .
O15 C25 1.261(5) .
O16 C14 1.269(5) .
O16 Zn6 1.992(3) 3_566
O17 C3 1.262(5) .
O17 Zn6 2.003(3) .
O18 C4 1.267(5) .
O19 C2 1.259(4) .
O20 C32 1.251(5) .
O21 C29 1.248(5) .
C92 C5 1.395(5) .
C92 C11 1.401(5) 3_565
C31 C22 1.393(5) 4_575
C31 C9 1.397(5) .
C91 C24 1.386(5) 3_566
C91 C20 1.390(5) .
C1 C16 1.500(5) .
C2 C9 1.502(5) .
C3 C8 1.500(5) .
C4 C24 1.500(5) .
C5 C11 1.408(5) .
C6 C15 1.386(5) .
C6 C16 1.409(5) 4_565
C7 C19 1.388(5) .
C7 C10 1.401(5) .
C8 C12 1.388(5) .
C8 C22 1.406(5) .
C9 C18 1.404(5) .
C10 C15 1.396(5) 4_665
C10 C14 1.490(5) 4_665
C11 C25 1.501(5) .
C12 C18 1.398(5) 4_675
C16 C19 1.390(5) .
N2S C32 1.318(6) .
N2S C1S 1.448(6) .
N2S C42 1.457(6) .
C20 C24 1.411(5) .
N3S C29 1.302(6) .
N3S C28 1.427(6) .
N3S C34 1.454(6) .
C29 C20S 1.521(7) .
C32 C37 1.494(6) .
C34 C21S 1.564(9) .
C37 C2S 1.493(8) .
C1S C2S 1.505(9) .
C20S C21S 1.489(8) .
Zn6 O1N 1.965(7) .
Zn6 O1O 2.060(11) .
C1P N1N 1.135(14) .
C1P O1N 1.209(13) .
C1P C4N 1.762(13) .
N1N C6N 1.45(2) .
N1N C2N 1.477(16) .
C2N C3N 1.566(18) .
C4N C3N 1.410(13) .
C1J O1O 0.979(19) .
C1J N4O 1.29(2) .
C1J C3O 1.98(2) .
C3O C2O 1.50(2) .
N4O C1O 1.45(3) .
N4O C3K 1.48(2) .
C1O C2O 1.45(4) .
C36 N1S 1.472(13) .
N1S C43 1.402(14) .
N1S C3Y 1.438(12) .
C11S C43 1.482(13) .
C11S C12S 1.552(12) .
C12S C3Y 1.51(2) .
O1M C43 1.140(18) .
N7S C43K 1.25(4) .
N7S C7L 1.29(3) .
N7S C3X 1.472(19) .
C6L C11L 1.414(14) .
C6L C43K 1.598(13) .
C11L C3X 1.52(2) .
O1T C43K 1.44(4) .
