#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:38:07 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350738.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_4350738
loop_
_publ_author_name
'Zhang, Muwei'
'Lu, Weigang'
'Li, Jian-Rong'
'Bosch, Mathieu'
'Chen, Ying-Pin'
'Liu, Tian-Fu'
'Liu, Yangyang'
'Zhou, Hong-Cai'
_publ_section_title
;
 Design and synthesis of nucleobase-incorporated metal--organic materials
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              159
_journal_paper_doi               10.1039/c3qi00042g
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C126 H72 N42 O27 Zn9, C3 H7 N O'
_chemical_formula_sum            'C129 H79 N43 O28 Zn9'
_chemical_formula_weight         3267.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                97.544(5)
_cell_angle_beta                 100.609(5)
_cell_angle_gamma                111.627(5)
_cell_formula_units_Z            2
_cell_length_a                   19.801(7)
_cell_length_b                   20.162(7)
_cell_length_c                   27.225(9)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.5137
_cell_measurement_theta_min      2.2195
_cell_volume                     9692(6)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56718
_diffrn_reflns_theta_full        22.62
_diffrn_reflns_theta_max         22.62
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1882
_refine_ls_number_reflns         25509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                14669
_reflns_number_total             25509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00042g.txt
_cod_data_source_block           1_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4350738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15), C16(H16), C19(H19),
 C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31), C36(H36),
  C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
 C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C63(H63), C64(H64),
  C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76), C78(H78),
 C79(H79), C84(H84), C85(H85), C87(H87), C88(H88), C91(H91), C92(H92), C94(H94),
  C95(H95), C100(H100), C103(H103), C105(H105), C109(H109), C110(H110),
 C114(H114), C115(H115), C118(H118), C120(H120), C124(H124), C125(H125),
 C127(H127), C13(H13), C1S(H1S)
2.c X=CH2 refined with riding coordinates:
 N104(H10A,H10B), N109(H10C,H10D), N114(H11A,H11B), N119(H11C,H11D), N124(H12A,
 H12B), N125(H12C,H12D)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.55489(4) 0.26488(4) 0.88037(3) 0.0470(2) Uani 1 1 d .
Zn2 Zn 1.06265(4) 0.66882(3) 1.19364(3) 0.0514(2) Uani 1 1 d .
Zn3 Zn 0.47331(4) -0.03612(4) 0.67530(3) 0.0507(2) Uani 1 1 d .
Zn4 Zn 1.16166(4) 0.76243(4) 1.57125(3) 0.0579(2) Uani 1 1 d .
Zn5 Zn 1.04032(4) 0.89018(4) 1.34986(3) 0.0577(2) Uani 1 1 d .
Zn6 Zn 0.70354(4) 0.36791(4) 1.09631(3) 0.0539(2) Uani 1 1 d .
Zn7 Zn 0.45359(4) 0.11128(4) 0.66828(3) 0.0512(2) Uani 1 1 d .
Zn8 Zn 0.86140(4) 0.35883(4) 1.10011(3) 0.0555(2) Uani 1 1 d .
Zn9 Zn 0.93285(4) 0.78222(4) 1.40667(3) 0.0573(2) Uani 1 1 d .
O1 O 0.5513(2) 0.3382(2) 0.83862(15) 0.0557(11) Uani 1 1 d .
O2 O 0.6388(2) 0.3079(2) 0.81466(17) 0.0746(14) Uani 1 1 d .
O3 O 0.4610(3) 0.8499(3) 0.6865(2) 0.0940(17) Uani 1 1 d .
O4 O 0.5436(3) 0.9192(3) 0.6532(2) 0.0962(18) Uani 1 1 d .
O5 O 1.0727(3) 0.7502(3) 0.5976(2) 0.0929(18) Uani 1 1 d .
O6 O 1.0352(4) 0.6359(4) 0.5635(3) 0.159(3) Uani 1 1 d .
O7 O 1.1455(3) 0.9429(2) 1.30174(19) 0.0894(16) Uani 1 1 d .
O8 O 1.0578(3) 0.9750(2) 1.32014(18) 0.0798(15) Uani 1 1 d .
O9 O 1.0883(4) 1.5823(4) 1.2468(3) 0.149(3) Uani 1 1 d .
O10 O 1.1268(3) 1.6148(3) 1.1788(3) 0.114(2) Uani 1 1 d .
O11 O 1.5872(3) 1.3961(3) 1.0723(2) 0.0855(16) Uani 1 1 d .
O12 O 1.6138(3) 1.3240(3) 1.12013(18) 0.0789(15) Uani 1 1 d .
O13 O 0.4759(2) 0.2605(2) 0.91745(15) 0.0560(11) Uani 1 1 d .
O14 O 0.5076(3) 0.1741(2) 0.94289(18) 0.0775(14) Uani 1 1 d .
O15 O -0.0098(3) 0.3840(3) 1.08519(19) 0.0826(15) Uani 1 1 d .
O16 O -0.0791(3) 0.3046(3) 1.12292(17) 0.0769(14) Uani 1 1 d .
O19 O 0.8439(3) 0.7614(3) 1.4327(2) 0.0909(17) Uani 1 1 d .
O20 O 0.8849(3) 0.6787(3) 1.4545(2) 0.105(2) Uani 1 1 d .
O21 O 0.2664(4) 0.7586(4) 1.5286(3) 0.142(3) Uani 1 1 d .
O22 O 0.2121(3) 0.6938(3) 1.5776(3) 0.122(3) Uani 1 1 d .
O25 O 0.9489(2) 0.8715(2) 1.37746(16) 0.0710(13) Uani 1 1 d .
O18 O 0.1594(3) -0.2235(2) 1.19288(18) 0.0828(16) Uani 1 1 d .
O17 O 0.0424(3) -0.2500(3) 1.1558(2) 0.0914(17) Uani 1 1 d .
O28 O 0.7711(2) 0.3234(2) 1.12821(15) 0.0591(11) Uani 1 1 d .
O29 O 0.5062(2) 0.05205(18) 0.64476(14) 0.0498(10) Uani 1 1 d .
N129 N 0.2392(3) -0.1463(2) 0.6229(2) 0.0573(14) Uani 1 1 d .
N1 N 0.7249(2) 0.5668(2) 0.67073(17) 0.0422(12) Uani 1 1 d .
N2 N 0.6323(2) 0.6044(2) 0.69062(17) 0.0439(12) Uani 1 1 d .
N3 N 0.7204(3) 0.6755(2) 0.65008(17) 0.0461(12) Uani 1 1 d .
N4 N 1.1928(2) 1.2873(2) 1.21863(18) 0.0467(13) Uani 1 1 d .
N5 N 1.2805(3) 1.2423(2) 1.19466(18) 0.0496(13) Uani 1 1 d .
N6 N 1.2751(3) 1.3499(2) 1.17164(19) 0.0519(13) Uani 1 1 d .
N7 N 0.2059(3) 0.1815(2) 1.06096(19) 0.0552(14) Uani 1 1 d .
N8 N 0.1355(3) 0.0989(2) 1.10526(18) 0.0508(13) Uani 1 1 d .
N9 N 0.2388(3) 0.0843(2) 1.08074(19) 0.0522(14) Uani 1 1 d .
N10 N 0.5397(3) 0.6207(2) 1.53961(17) 0.0439(12) Uani 1 1 d .
N11 N 0.4716(2) 0.5306(2) 1.58106(17) 0.0450(12) Uani 1 1 d .
N12 N 0.5802(3) 0.5272(2) 1.55728(17) 0.0454(12) Uani 1 1 d .
N100 N 1.1288(3) 0.7982(3) 1.5088(2) 0.0577(14) Uani 1 1 d .
N101 N 1.0378(3) 0.8073(2) 1.44855(18) 0.0493(13) Uani 1 1 d .
N102 N 1.1204(3) 0.9019(3) 1.4127(2) 0.0606(15) Uani 1 1 d .
N103 N 1.2509(3) 0.9444(3) 1.4537(2) 0.0784(18) Uani 1 1 d .
N104 N 1.2951(3) 0.8986(3) 1.5182(2) 0.092(2) Uani 1 1 d .
H10A H 1.3407 0.9294 1.5191 0.110 Uiso 1 1 calc R
H10B H 1.2886 0.8687 1.5395 0.110 Uiso 1 1 calc R
N105 N 1.0179(3) 0.7896(2) 1.30998(19) 0.0517(13) Uani 1 1 d .
N106 N 1.0340(3) 0.7035(3) 1.25736(19) 0.0550(14) Uani 1 1 d .
N107 N 0.9208(3) 0.7086(3) 1.34401(19) 0.0621(15) Uani 1 1 d .
N108 N 0.8850(4) 0.5824(3) 1.3090(3) 0.097(2) Uani 1 1 d .
N109 N 0.9472(4) 0.5397(3) 1.2581(2) 0.114(3) Uani 1 1 d .
H10C H 0.9209 0.4951 1.2609 0.136 Uiso 1 1 calc R
H10D H 0.9806 0.5471 1.2398 0.136 Uiso 1 1 calc R
N110 N 0.9632(3) 0.5862(2) 1.15052(19) 0.0529(14) Uani 1 1 d .
N111 N 0.8879(3) 0.4659(2) 1.12178(18) 0.0492(13) Uani 1 1 d .
N112 N 0.7680(3) 0.4750(3) 1.1235(2) 0.0592(14) Uani 1 1 d .
N113 N 0.7792(3) 0.5974(3) 1.1517(3) 0.084(2) Uani 1 1 d .
N114 N 0.8912(3) 0.6968(3) 1.1708(3) 0.101(2) Uani 1 1 d .
H11A H 0.8671 0.7248 1.1765 0.121 Uiso 1 1 calc R
H11B H 0.9400 0.7165 1.1744 0.121 Uiso 1 1 calc R
N115 N 0.6994(3) 0.3384(2) 1.02235(18) 0.0499(13) Uani 1 1 d .
N116 N 0.6483(3) 0.3030(3) 0.93714(19) 0.0526(13) Uani 1 1 d .
N117 N 0.8139(3) 0.3185(3) 1.02331(19) 0.0593(14) Uani 1 1 d .
N118 N 0.8219(3) 0.2715(3) 0.9402(2) 0.0681(16) Uani 1 1 d .
N119 N 0.7371(3) 0.2564(3) 0.8661(2) 0.0638(15) Uani 1 1 d .
H11C H 0.7654 0.2429 0.8491 0.077 Uiso 1 1 calc R
H11D H 0.6953 0.2577 0.8494 0.077 Uiso 1 1 calc R
N120 N 0.5203(3) 0.1718(2) 0.82739(19) 0.0489(13) Uani 1 1 d .
N121 N 0.4818(3) 0.1164(2) 0.74353(18) 0.0483(13) Uani 1 1 d .
N122 N 0.5161(3) 0.0143(3) 0.75061(19) 0.0581(14) Uani 1 1 d .
N123 N 0.5778(3) 0.0173(3) 0.8362(2) 0.0703(16) Uani 1 1 d .
N124 N 0.5914(3) 0.1033(3) 0.9055(2) 0.0718(17) Uani 1 1 d .
H12A H 0.6127 0.0816 0.9253 0.086 Uiso 1 1 calc R
H12B H 0.5856 0.1424 0.9190 0.086 Uiso 1 1 calc R
N125 N 0.1177(3) -0.0847(3) 0.6022(2) 0.089(2) Uani 1 1 d .
H12C H 0.0858 -0.0639 0.5972 0.107 Uiso 1 1 calc R
H12D H 0.1010 -0.1323 0.5998 0.107 Uiso 1 1 calc R
N126 N 0.2180(4) 0.0290(3) 0.6172(2) 0.0780(18) Uani 1 1 d .
N127 N 0.3447(3) 0.0450(2) 0.64352(19) 0.0563(14) Uani 1 1 d .
N128 N 0.3614(2) -0.0671(3) 0.65136(18) 0.0477(13) Uani 1 1 d .
C1 C 0.5994(4) 0.3428(3) 0.8125(2) 0.0527(17) Uani 1 1 d .
C2 C 0.6090(3) 0.3956(3) 0.7768(2) 0.0452(15) Uani 1 1 d .
C3 C 0.5779(3) 0.4462(3) 0.7785(2) 0.0523(17) Uani 1 1 d .
H3 H 0.5451 0.4455 0.8001 0.063 Uiso 1 1 calc R
C4 C 0.5940(3) 0.4978(3) 0.7492(2) 0.0525(17) Uani 1 1 d .
H4 H 0.5721 0.5325 0.7505 0.063 Uiso 1 1 calc R
C5 C 0.6426(3) 0.4997(3) 0.7175(2) 0.0410(14) Uani 1 1 d .
C6 C 0.6713(3) 0.4465(3) 0.7139(2) 0.0447(15) Uani 1 1 d .
H6 H 0.7027 0.4457 0.6915 0.054 Uiso 1 1 calc R
C7 C 0.6536(3) 0.3948(3) 0.7434(2) 0.0512(16) Uani 1 1 d .
H7 H 0.6725 0.3578 0.7406 0.061 Uiso 1 1 calc R
C8 C 0.6676(3) 0.5603(3) 0.6914(2) 0.0431(15) Uani 1 1 d .
C9 C 0.6609(3) 0.6616(3) 0.6696(2) 0.0418(14) Uani 1 1 d .
C10 C 0.7516(3) 0.6272(3) 0.6528(2) 0.0410(14) Uani 1 1 d .
C11 C 0.6229(3) 0.7128(3) 0.6677(2) 0.0442(15) Uani 1 1 d .
C12 C 0.5639(4) 0.7025(3) 0.6902(2) 0.0643(19) Uani 1 1 d .
H12 H 0.5470 0.6622 0.7060 0.077 Uiso 1 1 calc R
C14 C 0.5521(4) 0.8090(4) 0.6676(3) 0.0604(18) Uani 1 1 d .
C15 C 0.6102(4) 0.8180(3) 0.6449(3) 0.072(2) Uani 1 1 d .
H15 H 0.6267 0.8584 0.6291 0.086 Uiso 1 1 calc R
C16 C 0.6457(3) 0.7700(3) 0.6443(2) 0.0614(19) Uani 1 1 d .
H16 H 0.6853 0.7770 0.6277 0.074 Uiso 1 1 calc R
C17 C 0.5166(5) 0.8625(5) 0.6688(3) 0.079(2) Uani 1 1 d .
C18 C 0.8203(3) 0.6419(3) 0.6352(2) 0.0455(15) Uani 1 1 d .
C19 C 0.8602(3) 0.7106(3) 0.6267(2) 0.0616(18) Uani 1 1 d .
H19 H 0.8418 0.7478 0.6306 0.074 Uiso 1 1 calc R
C20 C 0.9277(4) 0.7244(4) 0.6124(3) 0.074(2) Uani 1 1 d .
H20 H 0.9552 0.7718 0.6075 0.088 Uiso 1 1 calc R
C21 C 0.9551(4) 0.6721(4) 0.6054(3) 0.0649(19) Uani 1 1 d .
C22 C 0.9143(4) 0.6038(4) 0.6136(3) 0.090(3) Uani 1 1 d .
H22 H 0.9323 0.5663 0.6091 0.108 Uiso 1 1 calc R
C23 C 0.8484(4) 0.5896(3) 0.6281(3) 0.069(2) Uani 1 1 d .
H23 H 0.8215 0.5423 0.6333 0.083 Uiso 1 1 calc R
C24 C 1.0271(5) 0.6880(6) 0.5888(4) 0.091(3) Uani 1 1 d .
C25 C 1.1137(4) 0.9845(4) 1.3009(3) 0.067(2) Uani 1 1 d .
C26 C 1.1405(4) 1.0511(3) 1.2788(2) 0.0547(17) Uani 1 1 d .
C27 C 1.1056(4) 1.0994(3) 1.2786(2) 0.0663(19) Uani 1 1 d .
H27 H 1.0628 1.0905 1.2920 0.080 Uiso 1 1 calc R
C28 C 1.1336(4) 1.1603(3) 1.2588(2) 0.0619(18) Uani 1 1 d .
H28 H 1.1105 1.1940 1.2593 0.074 Uiso 1 1 calc R
C29 C 1.1941(3) 1.1733(3) 1.2384(2) 0.0471(15) Uani 1 1 d .
C30 C 1.2289(3) 1.1257(3) 1.2396(2) 0.0603(18) Uani 1 1 d .
H30 H 1.2723 1.1352 1.2268 0.072 Uiso 1 1 calc R
C31 C 1.2016(4) 1.0646(3) 1.2590(2) 0.0644(19) Uani 1 1 d .
H31 H 1.2253 1.0314 1.2587 0.077 Uiso 1 1 calc R
C32 C 1.2239(3) 1.2381(3) 1.2157(2) 0.0419(14) Uani 1 1 d .
C33 C 1.2200(3) 1.3423(3) 1.1958(2) 0.0421(15) Uani 1 1 d .
C34 C 1.3059(3) 1.3006(3) 1.1745(2) 0.0487(16) Uani 1 1 d .
C35 C 1.1906(3) 1.3979(3) 1.1963(2) 0.0439(15) Uani 1 1 d .
C36 C 1.1438(3) 1.4027(3) 1.2276(2) 0.0542(17) Uani 1 1 d .
H36 H 1.1268 1.3655 1.2461 0.065 Uiso 1 1 calc R
C37 C 1.1215(3) 1.4595(3) 1.2327(3) 0.067(2) Uani 1 1 d .
H37 H 1.0917 1.4628 1.2558 0.081 Uiso 1 1 calc R
C38 C 1.1423(4) 1.5115(4) 1.2044(3) 0.068(2) Uani 1 1 d .
C39 C 1.1857(4) 1.5062(3) 1.1708(3) 0.073(2) Uani 1 1 d .
H39 H 1.1981 1.5411 1.1501 0.088 Uiso 1 1 calc R
C40 C 1.2116(3) 1.4503(3) 1.1670(3) 0.0625(18) Uani 1 1 d .
H40 H 1.2428 1.4480 1.1447 0.075 Uiso 1 1 calc R
C41 C 1.1180(4) 1.5764(4) 1.2122(5) 0.093(3) Uani 1 1 d .
C42 C 1.3715(3) 1.3116(3) 1.1529(2) 0.0496(16) Uani 1 1 d .
C43 C 1.3967(4) 1.3673(3) 1.1272(3) 0.067(2) Uani 1 1 d .
H43 H 1.3703 1.3978 1.1221 0.080 Uiso 1 1 calc R
C44 C 1.4587(4) 1.3786(4) 1.1094(3) 0.074(2) Uani 1 1 d .
H44 H 1.4745 1.4158 1.0908 0.089 Uiso 1 1 calc R
C45 C 1.4992(3) 1.3360(4) 1.1182(2) 0.0583(18) Uani 1 1 d .
C46 C 1.4743(4) 1.2810(4) 1.1428(3) 0.072(2) Uani 1 1 d .
H46 H 1.5012 1.2511 1.1482 0.087 Uiso 1 1 calc R
C47 C 1.4106(3) 1.2680(3) 1.1601(2) 0.0633(19) Uani 1 1 d .
H47 H 1.3936 1.2289 1.1770 0.076 Uiso 1 1 calc R
C48 C 1.5718(4) 1.3526(4) 1.1019(3) 0.071(2) Uani 1 1 d .
C49 C 0.4693(4) 0.2106(4) 0.9427(3) 0.0603(18) Uani 1 1 d .
C50 C 0.4127(3) 0.1958(3) 0.9735(2) 0.0543(17) Uani 1 1 d .
C51 C 0.3713(4) 0.2363(4) 0.9783(3) 0.069(2) Uani 1 1 d .
H51 H 0.3785 0.2760 0.9616 0.083 Uiso 1 1 calc R
C52 C 0.3187(4) 0.2200(3) 1.0072(3) 0.072(2) Uani 1 1 d .
H52 H 0.2905 0.2489 1.0101 0.086 Uiso 1 1 calc R
C53 C 0.3069(3) 0.1631(3) 1.0317(2) 0.0522(17) Uani 1 1 d .
C54 C 0.3484(4) 0.1233(3) 1.0273(3) 0.077(2) Uani 1 1 d .
H54 H 0.3414 0.0839 1.0442 0.093 Uiso 1 1 calc R
C55 C 0.4007(4) 0.1392(4) 0.9988(3) 0.083(2) Uani 1 1 d .
H55 H 0.4291 0.1104 0.9965 0.099 Uiso 1 1 calc R
C56 C 0.2469(3) 0.1410(3) 1.0594(2) 0.0504(16) Uani 1 1 d .
C57 C 0.1518(3) 0.1576(3) 1.0858(2) 0.0477(16) Uani 1 1 d .
C58 C 0.1809(3) 0.0650(3) 1.1024(2) 0.0538(17) Uani 1 1 d .
C59 C 0.1070(3) 0.2010(3) 1.0904(2) 0.0500(16) Uani 1 1 d .
C60 C 0.1203(4) 0.2632(3) 1.0692(3) 0.073(2) Uani 1 1 d .
H60 H 0.1587 0.2776 1.0516 0.087 Uiso 1 1 calc R
C61 C 0.0783(4) 0.3028(3) 1.0738(3) 0.067(2) Uani 1 1 d .
H61 H 0.0866 0.3436 1.0582 0.080 Uiso 1 1 calc R
C62 C 0.0240(3) 0.2851(3) 1.1008(2) 0.0555(17) Uani 1 1 d .
C63 C 0.0104(3) 0.2236(3) 1.1229(2) 0.0588(18) Uani 1 1 d .
H63 H -0.0272 0.2102 1.1412 0.071 Uiso 1 1 calc R
C64 C 0.0522(3) 0.1836(3) 1.1174(2) 0.0558(17) Uani 1 1 d .
H64 H 0.0435 0.1424 1.1327 0.067 Uiso 1 1 calc R
C65 C -0.0235(4) 0.3280(4) 1.1038(3) 0.0632(19) Uani 1 1 d .
C66 C 0.1660(3) -0.0024(3) 1.1224(2) 0.0494(16) Uani 1 1 d .
C67 C 0.0961(4) -0.0392(4) 1.1290(3) 0.086(3) Uani 1 1 d .
H67 H 0.0591 -0.0197 1.1232 0.103 Uiso 1 1 calc R
C68 C 0.0796(4) -0.1052(4) 1.1443(3) 0.094(3) Uani 1 1 d .
H68 H 0.0307 -0.1308 1.1484 0.113 Uiso 1 1 calc R
C69 C 0.1312(4) -0.1339(3) 1.1536(2) 0.0551(17) Uani 1 1 d .
C70 C 0.2028(4) -0.0948(3) 1.1493(2) 0.0588(18) Uani 1 1 d .
H70 H 0.2411 -0.1120 1.1580 0.071 Uiso 1 1 calc R
C71 C 0.2182(3) -0.0308(3) 1.1326(2) 0.0594(18) Uani 1 1 d .
H71 H 0.2669 -0.0056 1.1280 0.071 Uiso 1 1 calc R
C72 C 0.1104(5) -0.2065(4) 1.1685(3) 0.069(2) Uani 1 1 d .
C73 C 0.8386(5) 0.7067(5) 1.4529(3) 0.082(2) Uani 1 1 d .
C74 C 0.7711(4) 0.6744(4) 1.4749(2) 0.0627(19) Uani 1 1 d .
C75 C 0.7209(4) 0.7052(4) 1.4743(3) 0.073(2) Uani 1 1 d .
H75 H 0.7276 0.7461 1.4590 0.088 Uiso 1 1 calc R
C76 C 0.6598(4) 0.6788(3) 1.4953(2) 0.0637(19) Uani 1 1 d .
H76 H 0.6255 0.7017 1.4951 0.076 Uiso 1 1 calc R
C77 C 0.6506(3) 0.6182(3) 1.5165(2) 0.0480(16) Uani 1 1 d .
C78 C 0.7015(3) 0.5865(3) 1.5160(2) 0.0573(17) Uani 1 1 d .
H78 H 0.6957 0.5451 1.5306 0.069 Uiso 1 1 calc R
C79 C 0.7613(4) 0.6149(4) 1.4942(3) 0.070(2) Uani 1 1 d .
H79 H 0.7953 0.5920 1.4930 0.083 Uiso 1 1 calc R
C80 C 0.5862(3) 0.5876(3) 1.5394(2) 0.0438(15) Uani 1 1 d .
C81 C 0.4820(3) 0.5891(3) 1.5603(2) 0.0428(15) Uani 1 1 d .
C82 C 0.5204(3) 0.5017(3) 1.5778(2) 0.0440(15) Uani 1 1 d .
C83 C 0.5089(3) 0.4345(3) 1.5988(2) 0.0486(16) Uani 1 1 d .
C84 C 0.4569(4) 0.4131(3) 1.6269(2) 0.0650(19) Uani 1 1 d .
H84 H 0.4293 0.4416 1.6334 0.078 Uiso 1 1 calc R
C85 C 0.4446(4) 0.3517(4) 1.6453(3) 0.074(2) Uani 1 1 d .
H85 H 0.4090 0.3379 1.6652 0.089 Uiso 1 1 calc R
C86 C 0.4828(4) 0.3094(3) 1.6357(2) 0.0596(18) Uani 1 1 d .
C87 C 0.5353(4) 0.3288(3) 1.6085(2) 0.0635(19) Uani 1 1 d .
H87 H 0.5622 0.2994 1.6021 0.076 Uiso 1 1 calc R
C88 C 0.5492(4) 0.3937(3) 1.5898(2) 0.0607(18) Uani 1 1 d .
H88 H 0.5862 0.4088 1.5711 0.073 Uiso 1 1 calc R
C90 C 0.4252(3) 0.6217(3) 1.5602(2) 0.0521(16) Uani 1 1 d .
C91 C 0.4338(4) 0.6840(4) 1.5419(3) 0.079(2) Uani 1 1 d .
H91 H 0.4768 0.7075 1.5298 0.095 Uiso 1 1 calc R
C92 C 0.3813(5) 0.7115(4) 1.5411(3) 0.098(3) Uani 1 1 d .
H92 H 0.3881 0.7544 1.5281 0.118 Uiso 1 1 calc R
C93 C 0.3198(4) 0.6808(4) 1.5578(3) 0.078(2) Uani 1 1 d .
C94 C 0.3130(4) 0.6222(5) 1.5787(3) 0.108(3) Uani 1 1 d .
H94 H 0.2715 0.6021 1.5929 0.130 Uiso 1 1 calc R
C95 C 0.3649(4) 0.5900(4) 1.5802(3) 0.088(3) Uani 1 1 d .
H95 H 0.3588 0.5481 1.5944 0.106 Uiso 1 1 calc R
C96 C 0.2582(6) 0.7111(5) 1.5575(4) 0.105(3) Uani 1 1 d .
C100 C 1.0568(4) 0.7761(3) 1.4865(2) 0.0555(17) Uani 1 1 d .
H100 H 1.0196 0.7394 1.4969 0.067 Uiso 1 1 calc R
C101 C 1.1620(4) 0.8507(3) 1.4826(3) 0.0574(18) Uani 1 1 d .
C102 C 1.1067(4) 0.8568(3) 1.4469(2) 0.0523(16) Uani 1 1 d .
C103 C 1.1939(5) 0.9432(4) 1.4207(3) 0.070(2) Uani 1 1 d .
H103 H 1.2060 0.9766 1.3989 0.084 Uiso 1 1 calc R
C104 C 1.2366(4) 0.8972(4) 1.4850(3) 0.0667(19) Uani 1 1 d .
C105 C 1.0526(3) 0.7732(3) 1.2764(2) 0.0520(17) Uani 1 1 d .
H105 H 1.0898 0.8105 1.2663 0.062 Uiso 1 1 calc R
C106 C 0.9702(3) 0.7226(3) 1.3130(2) 0.0508(16) Uani 1 1 d .
C107 C 0.9796(3) 0.6699(3) 1.2822(2) 0.0532(17) Uani 1 1 d .
C108 C 0.9366(4) 0.5956(4) 1.2812(3) 0.074(2) Uani 1 1 d .
C109 C 0.8799(4) 0.6369(4) 1.3372(3) 0.088(2) Uani 1 1 d .
H109 H 0.8420 0.6240 1.3554 0.106 Uiso 1 1 calc R
C110 C 0.9572(3) 0.5191(3) 1.1354(2) 0.0540(17) Uani 1 1 d .
H110 H 1.0001 0.5088 1.1342 0.065 Uiso 1 1 calc R
C111 C 0.8438(3) 0.5031(3) 1.1309(2) 0.0502(16) Uani 1 1 d .
C112 C 0.8891(3) 0.5764(3) 1.1474(2) 0.0538(17) Uani 1 1 d .
C113 C 0.8540(4) 0.6250(3) 1.1567(3) 0.068(2) Uani 1 1 d .
C114 C 0.7419(4) 0.5266(4) 1.1359(3) 0.076(2) Uani 1 1 d .
H114 H 0.6894 0.5090 1.1328 0.092 Uiso 1 1 calc R
C115 C 0.6420(3) 0.3282(3) 0.9830(3) 0.0546(17) Uani 1 1 d .
H115 H 0.6000 0.3383 0.9875 0.065 Uiso 1 1 calc R
C116 C 0.7159(3) 0.2958(3) 0.9475(2) 0.0455(15) Uani 1 1 d .
C117 C 0.7467(4) 0.3176(3) 0.9995(3) 0.0500(16) Uani 1 1 d .
C118 C 0.8456(4) 0.2925(4) 0.9899(3) 0.075(2) Uani 1 1 d .
H118 H 0.8912 0.2889 1.0046 0.090 Uiso 1 1 calc R
C119 C 0.7576(4) 0.2746(3) 0.9168(3) 0.0576(17) Uani 1 1 d .
C120 C 0.4889(3) 0.1709(3) 0.7799(3) 0.0506(16) Uani 1 1 d .
H120 H 0.4720 0.2077 0.7722 0.061 Uiso 1 1 calc R
C121 C 0.5113(3) 0.0775(3) 0.7710(2) 0.0449(15) Uani 1 1 d .
C122 C 0.5344(3) 0.1098(3) 0.8214(2) 0.0457(15) Uani 1 1 d .
C123 C 0.5678(4) 0.0771(4) 0.8551(3) 0.0582(18) Uani 1 1 d .
C124 C 0.5506(4) -0.0101(4) 0.7860(3) 0.072(2) Uani 1 1 d .
H124 H 0.5567 -0.0534 0.7737 0.086 Uiso 1 1 calc R
C125 C 0.3107(4) -0.1365(3) 0.6398(2) 0.0549(17) Uani 1 1 d .
H125 H 0.3247 -0.1762 0.6435 0.066 Uiso 1 1 calc R
C126 C 0.3200(4) -0.0272(3) 0.6400(2) 0.0507(16) Uani 1 1 d .
C127 C 0.2905(4) 0.0671(4) 0.6303(3) 0.076(2) Uani 1 1 d .
H127 H 0.3063 0.1177 0.6303 0.091 Uiso 1 1 calc R
C128 C 0.1916(4) -0.0442(4) 0.6134(3) 0.067(2) Uani 1 1 d .
C129 C 0.2455(4) -0.0757(3) 0.6239(2) 0.0550(17) Uani 1 1 d .
C13 C 0.5296(4) 0.7510(4) 0.6896(3) 0.070(2) Uani 1 1 d .
H13 H 0.4889 0.7433 0.7051 0.084 Uiso 1 1 calc R
O24 O 0.4995(4) 0.1999(3) 1.6415(2) 0.101(2) Uani 1 1 d .
O23 O 0.4242(3) 0.2244(3) 1.6822(2) 0.1029(19) Uani 1 1 d .
C89 C 0.4696(5) 0.2390(5) 1.6536(3) 0.085(3) Uani 1 1 d .
O1S O 0.4625(3) 0.9643(3) 1.5468(2) 0.0998(17) Uani 1 1 d .
N1S N 0.5062(4) 0.8913(4) 1.5004(3) 0.097(2) Uani 1 1 d .
C2S C 0.4362(5) 0.8586(5) 1.4598(3) 0.129(4) Uani 1 1 d .
H2SA H 0.3988 0.8746 1.4702 0.194 Uiso 1 1 calc R
H2SB H 0.4172 0.8052 1.4540 0.194 Uiso 1 1 calc R
H2SC H 0.4457 0.8740 1.4282 0.194 Uiso 1 1 calc R
C1S C 0.5141(5) 0.9418(5) 1.5397(3) 0.100(3) Uani 1 1 d .
H1S H 0.5610 0.9633 1.5645 0.120 Uiso 1 1 calc R
C3S C 0.5690(6) 0.8758(5) 1.4950(4) 0.148(4) Uani 1 1 d .
H3SA H 0.6105 0.9019 1.5257 0.222 Uiso 1 1 calc R
H3SB H 0.5847 0.8917 1.4649 0.222 Uiso 1 1 calc R
H3SC H 0.5554 0.8231 1.4908 0.222 Uiso 1 1 calc R
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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O13 102.22(17) . .
O1 Zn1 N116 112.44(18) . .
O1 Zn1 N120 103.32(18) . .
O13 Zn1 N116 102.78(19) . .
O13 Zn1 N120 110.12(18) . .
N116 Zn1 N120 124.0(2) . .
O10 Zn2 O18 88.93(19) 1_545 1_665
O10 Zn2 O17 127.5(2) 1_545 1_665
O10 Zn2 N106 134.9(2) 1_545 .
O10 Zn2 N110 94.8(2) 1_545 .
O10 Zn2 C41 29.3(3) 1_545 1_545
O10 Zn2 C72 110.2(2) 1_545 1_665
O18 Zn2 C41 108.2(2) 1_665 1_545
O18 Zn2 C72 29.1(2) 1_665 1_665
O17 Zn2 O18 58.21(18) 1_665 1_665
O17 Zn2 C41 156.8(3) 1_665 1_545
O17 Zn2 C72 29.2(2) 1_665 1_665
N106 Zn2 O18 99.13(18) . 1_665
N106 Zn2 O17 92.99(19) . 1_665
N106 Zn2 N110 102.8(2) . .
N106 Zn2 C41 108.4(3) . 1_545
N106 Zn2 C72 96.2(2) . 1_665
N110 Zn2 O18 144.44(18) . 1_665
N110 Zn2 O17 92.8(2) . 1_665
N110 Zn2 C41 90.9(2) . 1_545
N110 Zn2 C72 119.9(2) . 1_665
C41 Zn2 C72 135.1(3) 1_545 1_665
O3 Zn3 C17 29.6(2) 1_545 1_545
O4 Zn3 O3 59.28(19) 1_545 1_545
O4 Zn3 C17 29.7(2) 1_545 1_545
O29 Zn3 O3 155.93(18) . 1_545
O29 Zn3 O4 97.91(19) . 1_545
O29 Zn3 N122 98.90(17) . .
O29 Zn3 N128 98.36(17) . .
O29 Zn3 C17 127.5(3) . 1_545
N122 Zn3 O3 96.00(19) . 1_545
N122 Zn3 O4 108.4(2) . 1_545
N122 Zn3 C17 102.7(2) . 1_545
N128 Zn3 O3 92.85(19) . 1_545
N128 Zn3 O4 131.7(2) . 1_545
N128 Zn3 N122 113.5(2) . .
N128 Zn3 C17 115.2(3) . 1_545
O5 Zn4 O22 121.5(3) 1_556 1_655
O5 Zn4 N129 99.9(2) 1_556 1_666
O5 Zn4 N100 96.2(2) 1_556 .
O5 Zn4 C96 146.3(3) 1_556 1_655
O22 Zn4 N129 100.8(2) 1_655 1_666
O22 Zn4 N100 128.9(3) 1_655 .
O22 Zn4 C96 24.9(3) 1_655 1_655
N129 Zn4 C96 93.5(3) 1_666 1_655
N100 Zn4 N129 105.5(2) . 1_666
N100 Zn4 C96 109.9(3) . 1_655
O8 Zn5 O25 108.21(18) . .
O8 Zn5 N102 115.6(2) . .
O8 Zn5 N105 123.9(2) . .
O25 Zn5 N102 102.48(19) . .
O25 Zn5 N105 101.59(19) . .
N105 Zn5 N102 102.3(2) . .
O12 Zn6 O28 102.88(19) 1_445 .
O12 Zn6 N112 118.7(2) 1_445 .
O12 Zn6 N115 118.9(2) 1_445 .
O12 Zn6 C48 28.3(2) 1_445 1_445
O28 Zn6 N112 101.12(19) . .
O28 Zn6 C48 131.2(2) . 1_445
N112 Zn6 C48 105.3(2) . 1_445
N115 Zn6 O28 100.38(18) . .
N115 Zn6 N112 110.7(2) . .
N115 Zn6 C48 107.4(2) . 1_445
O29 Zn7 N121 99.45(17) . .
O29 Zn7 N127 104.71(17) . .
O29 Zn7 O24 100.6(2) . 1_554
O29 Zn7 C89 127.3(3) . 1_554
N121 Zn7 C89 109.1(2) . 1_554
N127 Zn7 N121 106.2(2) . .
N127 Zn7 C89 108.3(2) . 1_554
O24 Zn7 N121 119.3(2) 1_554 .
O24 Zn7 N127 122.5(2) 1_554 .
O24 Zn7 C89 26.7(2) 1_554 1_554
O16 Zn8 O28 105.66(19) 1_655 .
O16 Zn8 N111 127.5(2) 1_655 .
O16 Zn8 N117 107.72(19) 1_655 .
O16 Zn8 C65 28.69(19) 1_655 1_655
O28 Zn8 N117 101.12(19) . .
O28 Zn8 C65 134.3(2) . 1_655
N111 Zn8 O28 97.28(17) . .
N111 Zn8 N117 113.29(19) . .
N111 Zn8 C65 113.2(2) . 1_655
N117 Zn8 C65 97.1(2) . 1_655
O19 Zn9 O25 107.5(2) . .
O19 Zn9 N101 125.9(2) . .
O19 Zn9 N107 114.7(2) . .
O19 Zn9 C73 28.6(2) . .
O25 Zn9 N101 100.73(19) . .
O25 Zn9 N107 100.58(19) . .
O25 Zn9 C73 136.0(3) . .
N101 Zn9 N107 103.8(2) . .
N101 Zn9 C73 108.4(2) . .
N107 Zn9 C73 103.6(2) . .
C1 O1 Zn1 106.1(4) . .
C17 O3 Zn3 84.3(5) . 1_565
C17 O4 Zn3 95.3(5) . 1_565
C24 O5 Zn4 114.5(6) . 1_554
C25 O8 Zn5 107.6(4) . .
C41 O10 Zn2 99.4(6) . 1_565
C48 O12 Zn6 104.0(5) . 1_665
C49 O13 Zn1 107.6(4) . .
C65 O16 Zn8 103.4(4) . 1_455
C73 O19 Zn9 104.7(5) . .
C96 O22 Zn4 106.6(8) . 1_455
Zn9 O25 Zn5 106.27(19) . .
C72 O18 Zn2 87.1(5) . 1_445
C72 O17 Zn2 93.9(5) . 1_445
Zn8 O28 Zn6 105.32(18) . .
Zn7 O29 Zn3 105.49(16) . .
C125 N129 Zn4 122.6(4) . 1_444
C125 N129 C129 102.1(5) . .
C129 N129 Zn4 125.9(4) . 1_444
C8 N1 C10 115.2(4) . .
C8 N2 C9 115.2(5) . .
C9 N3 C10 114.9(5) . .
C33 N4 C32 115.3(5) . .
C32 N5 C34 114.6(5) . .
C33 N6 C34 116.2(5) . .
C57 N7 C56 113.6(5) . .
C57 N8 C58 114.9(5) . .
C56 N9 C58 114.2(5) . .
C80 N10 C81 114.6(5) . .
C82 N11 C81 114.9(5) . .
C80 N12 C82 113.4(5) . .
C100 N100 Zn4 120.4(4) . .
C100 N100 C101 102.0(5) . .
C101 N100 Zn4 137.1(5) . .
C100 N101 Zn9 126.3(4) . .
C100 N101 C102 101.8(5) . .
C102 N101 Zn9 131.9(4) . .
C102 N102 Zn5 122.2(4) . .
C103 N102 Zn5 124.7(5) . .
C103 N102 C102 111.9(6) . .
C103 N103 C104 117.3(6) . .
H10A N104 H10B 120.0 . .
C104 N104 H10A 120.0 . .
C104 N104 H10B 120.0 . .
C105 N105 Zn5 126.7(4) . .
C105 N105 C106 102.3(5) . .
C106 N105 Zn5 130.8(4) . .
C105 N106 Zn2 122.5(4) . .
C105 N106 C107 101.6(5) . .
C107 N106 Zn2 133.6(4) . .
C106 N107 Zn9 122.8(4) . .
C109 N107 Zn9 122.7(5) . .
C109 N107 C106 111.6(5) . .
C109 N108 C108 119.8(6) . .
H10C N109 H10D 120.0 . .
C108 N109 H10C 120.0 . .
C108 N109 H10D 120.0 . .
C110 N110 Zn2 122.1(4) . .
C110 N110 C112 102.7(5) . .
C112 N110 Zn2 130.9(4) . .
C110 N111 Zn8 126.1(4) . .
C110 N111 C111 102.9(5) . .
C111 N111 Zn8 130.7(4) . .
C111 N112 Zn6 122.3(4) . .
C114 N112 Zn6 124.8(4) . .
C114 N112 C111 112.9(5) . .
C114 N113 C113 117.8(6) . .
H11A N114 H11B 120.0 . .
C113 N114 H11A 120.0 . .
C113 N114 H11B 120.0 . .
C115 N115 Zn6 125.1(4) . .
C115 N115 C117 103.8(5) . .
C117 N115 Zn6 130.9(4) . .
C115 N116 Zn1 115.8(4) . .
C115 N116 C116 104.0(5) . .
C116 N116 Zn1 137.9(4) . .
C117 N117 Zn8 123.1(4) . .
C118 N117 Zn8 125.0(5) . .
C118 N117 C117 111.9(6) . .
C118 N118 C119 118.9(6) . .
H11C N119 H11D 120.0 . .
C119 N119 H11C 120.0 . .
C119 N119 H11D 120.0 . .
C120 N120 Zn1 117.8(4) . .
C120 N120 C122 102.4(5) . .
C122 N120 Zn1 137.7(4) . .
C120 N121 Zn7 125.2(4) . .
C120 N121 C121 101.7(5) . .
C121 N121 Zn7 132.0(4) . .
C121 N122 Zn3 123.2(4) . .
C124 N122 Zn3 125.0(4) . .
C124 N122 C121 111.8(5) . .
C124 N123 C123 116.8(6) . .
H12A N124 H12B 120.0 . .
C123 N124 H12A 120.0 . .
C123 N124 H12B 120.0 . .
H12C N125 H12D 120.0 . .
C128 N125 H12C 120.0 . .
C128 N125 H12D 120.0 . .
C127 N126 C128 118.7(5) . .
C126 N127 Zn7 122.1(4) . .
C127 N127 Zn7 124.5(4) . .
C127 N127 C126 113.5(6) . .
C125 N128 Zn3 124.6(4) . .
C125 N128 C126 104.5(5) . .
C126 N128 Zn3 130.8(4) . .
O1 C1 C2 117.7(5) . .
O2 C1 O1 124.3(6) . .
O2 C1 C2 117.9(6) . .
C3 C2 C1 122.0(5) . .
C3 C2 C7 119.3(5) . .
C7 C2 C1 118.7(5) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.3(5) . .
C4 C3 H3 119.9 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.4(5) . .
C5 C4 H4 119.8 . .
C4 C5 C8 120.4(5) . .
C6 C5 C4 119.3(5) . .
C6 C5 C8 120.1(5) . .
C5 C6 H6 120.5 . .
C7 C6 C5 119.0(5) . .
C7 C6 H6 120.5 . .
C2 C7 H7 119.3 . .
C6 C7 C2 121.5(5) . .
C6 C7 H7 119.3 . .
N1 C8 C5 117.1(5) . .
N2 C8 N1 125.0(5) . .
N2 C8 C5 117.9(5) . .
N2 C9 C11 117.1(5) . .
N3 C9 N2 124.8(5) . .
N3 C9 C11 118.1(5) . .
N1 C10 N3 124.5(5) . .
N1 C10 C18 117.8(5) . .
N3 C10 C18 117.7(5) . .
C12 C11 C9 119.6(5) . .
C16 C11 C9 120.9(5) . .
C16 C11 C12 119.5(5) . .
C11 C12 H12 120.2 . .
C11 C12 C13 119.7(6) . .
C13 C12 H12 120.2 . .
C15 C14 C17 120.8(7) . .
C13 C14 C15 117.6(6) . .
C13 C14 C17 121.6(7) . .
C14 C15 H15 118.9 . .
C14 C15 C16 122.1(6) . .
C16 C15 H15 118.9 . .
C11 C16 C15 119.0(6) . .
C11 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
O3 C17 Zn3 66.1(4) . 1_565
O3 C17 O4 120.9(7) . .
O3 C17 C14 119.0(8) . .
O4 C17 Zn3 55.0(4) . 1_565
O4 C17 C14 120.1(8) . .
C14 C17 Zn3 172.8(6) . 1_565
C19 C18 C10 120.6(5) . .
C23 C18 C10 121.3(5) . .
C23 C18 C19 118.1(5) . .
C18 C19 H19 120.3 . .
C18 C19 C20 119.5(6) . .
C20 C19 H19 120.3 . .
C19 C20 H20 119.0 . .
C21 C20 C19 122.0(6) . .
C21 C20 H20 119.0 . .
C20 C21 C22 117.8(6) . .
C20 C21 C24 120.9(7) . .
C22 C21 C24 121.3(7) . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.9(6) . .
C23 C22 H22 119.6 . .
C18 C23 C22 121.7(6) . .
C18 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
O5 C24 O6 122.3(8) . .
O5 C24 C21 119.3(9) . .
O6 C24 C21 118.3(9) . .
O7 C25 O8 122.0(6) . .
O7 C25 C26 121.4(7) . .
O8 C25 C26 116.5(7) . .
C27 C26 C25 121.9(6) . .
C31 C26 C25 118.7(6) . .
C31 C26 C27 119.4(6) . .
C26 C27 H27 120.4 . .
C28 C27 C26 119.2(6) . .
C28 C27 H27 120.4 . .
C27 C28 H28 119.3 . .
C29 C28 C27 121.3(6) . .
C29 C28 H28 119.3 . .
C28 C29 C30 118.9(5) . .
C28 C29 C32 121.9(5) . .
C30 C29 C32 119.2(5) . .
C29 C30 H30 119.7 . .
C31 C30 C29 120.5(6) . .
C31 C30 H30 119.7 . .
C26 C31 C30 120.5(6) . .
C26 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
N4 C32 C29 118.3(5) . .
N5 C32 N4 125.9(5) . .
N5 C32 C29 115.8(5) . .
N4 C33 N6 123.4(5) . .
N4 C33 C35 120.0(5) . .
N6 C33 C35 116.6(5) . .
N5 C34 N6 124.3(5) . .
N5 C34 C42 118.2(5) . .
N6 C34 C42 117.5(5) . .
C36 C35 C33 121.0(5) . .
C36 C35 C40 118.6(5) . .
C40 C35 C33 120.2(5) . .
C35 C36 H36 119.0 . .
C37 C36 C35 121.9(6) . .
C37 C36 H36 119.0 . .
C36 C37 H37 120.1 . .
C38 C37 C36 119.8(7) . .
C38 C37 H37 120.1 . .
C37 C38 C39 119.7(6) . .
C37 C38 C41 118.6(8) . .
C39 C38 C41 121.7(8) . .
C38 C39 H39 119.5 . .
C38 C39 C40 121.1(6) . .
C40 C39 H39 119.5 . .
C35 C40 C39 118.8(6) . .
C35 C40 H40 120.6 . .
C39 C40 H40 120.6 . .
O9 C41 Zn2 75.8(5) . 1_565
O9 C41 O10 126.5(8) . .
O9 C41 C38 117.9(9) . .
O10 C41 Zn2 51.3(4) . 1_565
O10 C41 C38 115.3(9) . .
C38 C41 Zn2 161.5(7) . 1_565
C43 C42 C34 121.2(5) . .
C47 C42 C34 119.9(5) . .
C47 C42 C43 118.9(5) . .
C42 C43 H43 119.7 . .
C44 C43 C42 120.5(6) . .
C44 C43 H43 119.7 . .
C43 C44 H44 119.9 . .
C43 C44 C45 120.3(6) . .
C45 C44 H44 119.9 . .
C44 C45 C48 120.1(7) . .
C46 C45 C44 119.3(6) . .
C46 C45 C48 120.6(7) . .
C45 C46 H46 119.5 . .
C45 C46 C47 121.0(6) . .
C47 C46 H46 119.5 . .
C42 C47 H47 120.0 . .
C46 C47 C42 119.9(6) . .
C46 C47 H47 120.0 . .
O11 C48 Zn6 76.3(4) . 1_665
O11 C48 C45 118.7(7) . .
O12 C48 Zn6 47.7(3) . 1_665
O12 C48 O11 123.9(7) . .
O12 C48 C45 117.4(8) . .
C45 C48 Zn6 164.2(6) . 1_665
O13 C49 C50 118.2(6) . .
O14 C49 O13 123.2(6) . .
O14 C49 C50 118.6(6) . .
C51 C50 C49 122.9(6) . .
C51 C50 C55 117.4(6) . .
C55 C50 C49 119.8(6) . .
C50 C51 H51 119.6 . .
C50 C51 C52 120.8(6) . .
C52 C51 H51 119.6 . .
C51 C52 H52 119.4 . .
C53 C52 C51 121.1(6) . .
C53 C52 H52 119.4 . .
C52 C53 C56 122.1(5) . .
C54 C53 C52 118.1(6) . .
C54 C53 C56 119.6(5) . .
C53 C54 H54 119.5 . .
C53 C54 C55 121.0(6) . .
C55 C54 H54 119.5 . .
C50 C55 H55 119.2 . .
C54 C55 C50 121.6(6) . .
C54 C55 H55 119.2 . .
N7 C56 C53 116.7(5) . .
N9 C56 N7 125.6(5) . .
N9 C56 C53 117.6(5) . .
N7 C57 C59 116.1(5) . .
N8 C57 N7 125.7(5) . .
N8 C57 C59 118.2(5) . .
N8 C58 N9 125.8(5) . .
N8 C58 C66 118.7(5) . .
N9 C58 C66 115.4(5) . .
C60 C59 C57 120.9(5) . .
C64 C59 C57 121.0(5) . .
C64 C59 C60 118.0(5) . .
C59 C60 H60 119.9 . .
C61 C60 C59 120.2(6) . .
C61 C60 H60 119.9 . .
C60 C61 H61 119.3 . .
C60 C61 C62 121.3(6) . .
C62 C61 H61 119.3 . .
C61 C62 C63 119.4(5) . .
C61 C62 C65 120.3(6) . .
C63 C62 C65 120.2(6) . .
C62 C63 H63 120.6 . .
C64 C63 C62 118.9(6) . .
C64 C63 H63 120.6 . .
C59 C64 H64 118.9 . .
C63 C64 C59 122.2(6) . .
C63 C64 H64 118.9 . .
O15 C65 Zn8 74.4(4) . 1_455
O15 C65 O16 121.4(6) . .
O15 C65 C62 119.8(7) . .
O16 C65 Zn8 48.0(3) . 1_455
O16 C65 C62 118.7(7) . .
C62 C65 Zn8 161.1(5) . 1_455
C67 C66 C58 118.7(5) . .
C71 C66 C58 122.6(5) . .
C71 C66 C67 118.6(5) . .
C66 C67 H67 120.3 . .
C66 C67 C68 119.5(6) . .
C68 C67 H67 120.3 . .
C67 C68 H68 119.1 . .
C69 C68 C67 121.7(6) . .
C69 C68 H68 119.1 . .
C68 C69 C70 118.5(6) . .
C68 C69 C72 120.0(6) . .
C70 C69 C72 121.5(6) . .
C69 C70 H70 120.2 . .
C71 C70 C69 119.6(5) . .
C71 C70 H70 120.2 . .
C66 C71 C70 122.0(6) . .
C66 C71 H71 119.0 . .
C70 C71 H71 119.0 . .
O18 C72 Zn2 63.9(4) . 1_445
O18 C72 O17 120.8(7) . .
O18 C72 C69 120.9(8) . .
O17 C72 Zn2 57.0(4) . 1_445
O17 C72 C69 118.3(7) . .
C69 C72 Zn2 174.8(6) . 1_445
O19 C73 Zn9 46.7(3) . .
O19 C73 C74 117.5(8) . .
O20 C73 Zn9 76.1(5) . .
O20 C73 O19 122.9(7) . .
O20 C73 C74 119.6(8) . .
C74 C73 Zn9 164.1(7) . .
C75 C74 C73 120.3(8) . .
C79 C74 C73 119.6(7) . .
C79 C74 C75 120.1(6) . .
C74 C75 H75 118.9 . .
C74 C75 C76 122.2(6) . .
C76 C75 H75 118.9 . .
C75 C76 H76 121.1 . .
C77 C76 C75 117.8(6) . .
C77 C76 H76 121.1 . .
C76 C77 C80 120.1(6) . .
C78 C77 C76 119.4(6) . .
C78 C77 C80 120.5(6) . .
C77 C78 H78 119.9 . .
C77 C78 C79 120.3(6) . .
C79 C78 H78 119.9 . .
C74 C79 C78 120.2(6) . .
C74 C79 H79 119.9 . .
C78 C79 H79 119.9 . .
N10 C80 N12 126.0(5) . .
N10 C80 C77 118.0(5) . .
N12 C80 C77 116.0(5) . .
N10 C81 C90 117.9(5) . .
N11 C81 N10 124.9(5) . .
N11 C81 C90 117.2(5) . .
N11 C82 N12 126.1(5) . .
N11 C82 C83 116.5(5) . .
N12 C82 C83 117.4(5) . .
C84 C83 C82 119.7(5) . .
C88 C83 C82 120.8(6) . .
C88 C83 C84 119.6(6) . .
C83 C84 H84 119.7 . .
C85 C84 C83 120.6(6) . .
C85 C84 H84 119.7 . .
C84 C85 H85 119.6 . .
C84 C85 C86 120.7(7) . .
C86 C85 H85 119.6 . .
C85 C86 C89 123.2(7) . .
C87 C86 C85 120.9(6) . .
C87 C86 C89 116.0(7) . .
C86 C87 H87 120.7 . .
C86 C87 C88 118.6(6) . .
C88 C87 H87 120.7 . .
C83 C88 C87 119.7(6) . .
C83 C88 H88 120.1 . .
C87 C88 H88 120.1 . .
C91 C90 C81 120.7(6) . .
C91 C90 C95 119.9(6) . .
C95 C90 C81 119.3(6) . .
C90 C91 H91 120.1 . .
C92 C91 C90 119.8(7) . .
C92 C91 H91 120.1 . .
C91 C92 H92 118.7 . .
C93 C92 C91 122.7(7) . .
C93 C92 H92 118.7 . .
C92 C93 C94 117.9(7) . .
C92 C93 C96 124.0(8) . .
C94 C93 C96 117.9(8) . .
C93 C94 H94 118.8 . .
C93 C94 C95 122.5(7) . .
C95 C94 H94 118.8 . .
C90 C95 C94 117.0(6) . .
C90 C95 H95 121.5 . .
C94 C95 H95 121.5 . .
O21 C96 Zn4 76.6(5) . 1_455
O21 C96 C93 109.5(10) . .
O22 C96 Zn4 48.5(6) . 1_455
O22 C96 O21 124.4(11) . .
O22 C96 C93 126.0(10) . .
C93 C96 Zn4 171.5(7) . 1_455
N100 C100 N101 117.9(5) . .
N100 C100 H100 121.0 . .
N101 C100 H100 121.0 . .
N100 C101 C104 134.7(7) . .
C102 C101 N100 109.0(6) . .
C102 C101 C104 116.3(7) . .
N101 C102 N102 126.4(6) . .
N101 C102 C101 109.2(6) . .
C101 C102 N102 124.2(6) . .
N102 C103 H103 115.1 . .
N103 C103 N102 129.8(7) . .
N103 C103 H103 115.1 . .
N103 C104 C101 120.4(7) . .
N104 C104 N103 116.7(7) . .
N104 C104 C101 122.9(7) . .
N105 C105 N106 117.8(5) . .
N105 C105 H105 121.1 . .
N106 C105 H105 121.1 . .
N105 C106 N107 126.0(6) . .
C107 C106 N105 110.0(5) . .
C107 C106 N107 124.0(6) . .
N106 C107 C108 132.8(6) . .
C106 C107 N106 108.4(5) . .
C106 C107 C108 118.8(6) . .
N108 C108 C107 116.7(6) . .
N109 C108 N108 118.6(6) . .
N109 C108 C107 124.5(7) . .
N107 C109 H109 115.6 . .
N108 C109 N107 128.8(7) . .
N108 C109 H109 115.6 . .
N110 C110 N111 116.9(5) . .
N110 C110 H110 121.5 . .
N111 C110 H110 121.5 . .
N112 C111 N111 127.7(6) . .
N112 C111 C112 123.7(5) . .
C112 C111 N111 108.6(5) . .
N110 C112 C113 133.6(6) . .
C111 C112 N110 108.8(5) . .
C111 C112 C113 117.6(6) . .
N113 C113 C112 119.1(6) . .
N114 C113 N113 117.8(6) . .
N114 C113 C112 123.1(6) . .
N112 C114 H114 115.6 . .
N113 C114 N112 128.8(6) . .
N113 C114 H114 115.6 . .
N115 C115 H115 122.5 . .
N116 C115 N115 115.0(5) . .
N116 C115 H115 122.5 . .
N116 C116 C119 134.0(6) . .
C117 C116 N116 108.3(5) . .
C117 C116 C119 117.6(6) . .
N115 C117 C116 108.9(6) . .
N117 C117 N115 126.7(6) . .
N117 C117 C116 124.4(5) . .
N117 C118 H118 115.7 . .
N118 C118 N117 128.6(6) . .
N118 C118 H118 115.7 . .
N118 C119 C116 118.3(6) . .
N119 C119 N118 117.3(6) . .
N119 C119 C116 124.3(6) . .
N120 C120 N121 117.2(5) . .
N120 C120 H120 121.4 . .
N121 C120 H120 121.4 . .
N121 C121 N122 124.7(6) . .
C122 C121 N121 110.5(5) . .
C122 C121 N122 124.8(5) . .
N120 C122 C123 134.1(6) . .
C121 C122 N120 108.2(5) . .
C121 C122 C123 117.6(6) . .
N123 C123 C122 119.5(6) . .
N124 C123 N123 117.8(6) . .
N124 C123 C122 122.8(6) . .
N122 C124 N123 129.4(6) . .
N122 C124 H124 115.3 . .
N123 C124 H124 115.3 . .
N129 C125 N128 115.8(5) . .
N129 C125 H125 122.1 . .
N128 C125 H125 122.1 . .
N127 C126 N128 128.0(6) . .
N127 C126 C129 124.8(5) . .
N128 C126 C129 107.1(5) . .
N126 C127 N127 128.8(6) . .
N126 C127 H127 115.6 . .
N127 C127 H127 115.6 . .
N125 C128 N126 120.5(6) . .
N125 C128 C129 121.7(7) . .
N126 C128 C129 117.7(6) . .
N129 C129 C126 110.4(5) . .
N129 C129 C128 133.3(7) . .
C126 C129 C128 116.3(6) . .
C12 C13 H13 119.0 . .
C14 C13 C12 122.1(6) . .
C14 C13 H13 119.0 . .
C89 O24 Zn7 105.2(6) . 1_556
C86 C89 Zn7 169.0(7) . 1_556
O24 C89 Zn7 48.2(4) . 1_556
O24 C89 C86 122.1(9) . .
O24 C89 O23 122.7(8) . .
O23 C89 Zn7 74.8(5) . 1_556
O23 C89 C86 115.1(8) . .
C1S N1S C2S 120.0(8) . .
C1S N1S C3S 119.0(9) . .
C3S N1S C2S 120.6(8) . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S C1S N1S 124.7(9) . .
O1S C1S H1S 117.6 . .
N1S C1S H1S 117.7 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SB 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.992(4) .
Zn1 O13 1.993(4) .
Zn1 N116 1.998(5) .
Zn1 N120 2.013(5) .
Zn2 O10 2.014(5) 1_545
Zn2 O18 2.312(5) 1_665
Zn2 O17 2.162(5) 1_665
Zn2 N106 2.039(5) .
Zn2 N110 2.061(5) .
Zn2 C41 2.546(8) 1_545
Zn2 C72 2.572(7) 1_665
Zn3 O3 2.287(5) 1_545
Zn3 O4 2.048(5) 1_545
Zn3 O29 2.002(3) .
Zn3 N122 2.033(5) .
Zn3 N128 2.017(5) .
Zn3 C17 2.490(7) 1_545
Zn4 O5 1.967(5) 1_556
Zn4 O22 1.990(6) 1_655
Zn4 N129 2.041(5) 1_666
Zn4 N100 2.024(5) .
Zn4 C96 2.546(10) 1_655
Zn5 O8 1.932(4) .
Zn5 O25 2.014(4) .
Zn5 N102 2.028(5) .
Zn5 N105 2.017(5) .
Zn6 O12 1.944(4) 1_445
Zn6 O28 2.002(4) .
Zn6 N112 2.011(5) .
Zn6 N115 2.001(5) .
Zn6 C48 2.548(7) 1_445
Zn7 O29 1.970(3) .
Zn7 N121 2.000(5) .
Zn7 N127 1.999(5) .
Zn7 O24 1.985(5) 1_554
Zn7 C89 2.571(8) 1_554
Zn8 O16 1.955(4) 1_655
Zn8 O28 2.000(4) .
Zn8 N111 2.000(5) .
Zn8 N117 2.045(5) .
Zn8 C65 2.562(7) 1_655
Zn9 O19 1.943(4) .
Zn9 O25 2.006(4) .
Zn9 N101 2.019(5) .
Zn9 N107 2.023(5) .
Zn9 C73 2.581(8) .
O1 C1 1.273(7) .
O2 C1 1.228(6) .
O3 Zn3 2.287(5) 1_565
O3 C17 1.236(9) .
O4 Zn3 2.048(5) 1_565
O4 C17 1.240(9) .
O5 Zn4 1.967(5) 1_554
O5 C24 1.206(9) .
O6 C24 1.257(9) .
O7 C25 1.220(7) .
O8 C25 1.271(7) .
O9 C41 1.214(11) .
O10 Zn2 2.014(5) 1_565
O10 C41 1.264(10) .
O11 C48 1.261(8) .
O12 Zn6 1.944(4) 1_665
O12 C48 1.245(8) .
O13 C49 1.272(7) .
O14 C49 1.235(7) .
O15 C65 1.257(7) .
O16 Zn8 1.955(4) 1_455
O16 C65 1.264(7) .
O19 C73 1.276(9) .
O20 C73 1.239(9) .
O21 C96 1.301(10) .
O22 Zn4 1.990(6) 1_455
O22 C96 1.119(11) .
O18 Zn2 2.312(5) 1_445
O18 C72 1.251(8) .
O17 Zn2 2.162(5) 1_445
O17 C72 1.257(8) .
N129 Zn4 2.041(5) 1_444
N129 C125 1.337(7) .
N129 C129 1.380(7) .
N1 C8 1.329(6) .
N1 C10 1.333(6) .
N2 C8 1.318(6) .
N2 C9 1.338(6) .
N3 C9 1.332(6) .
N3 C10 1.334(6) .
N4 C32 1.347(6) .
N4 C33 1.331(6) .
N5 C32 1.330(6) .
N5 C34 1.332(6) .
N6 C33 1.346(6) .
N6 C34 1.348(6) .
N7 C56 1.350(6) .
N7 C57 1.345(7) .
N8 C57 1.316(6) .
N8 C58 1.321(6) .
N9 C56 1.321(6) .
N9 C58 1.340(6) .
N10 C80 1.321(6) .
N10 C81 1.350(6) .
N11 C81 1.339(6) .
N11 C82 1.308(6) .
N12 C80 1.343(6) .
N12 C82 1.359(7) .
N100 C100 1.320(7) .
N100 C101 1.386(7) .
N101 C100 1.343(7) .
N101 C102 1.375(7) .
N102 C102 1.379(7) .
N102 C103 1.342(8) .
N103 C103 1.298(8) .
N103 C104 1.347(8) .
N104 H10A 0.8800 .
N104 H10B 0.8800 .
N104 C104 1.321(8) .
N105 C105 1.317(6) .
N105 C106 1.356(7) .
N106 C105 1.318(7) .
N106 C107 1.390(7) .
N107 C106 1.383(7) .
N107 C109 1.338(8) .
N108 C108 1.349(8) .
N108 C109 1.303(8) .
N109 H10C 0.8800 .
N109 H10D 0.8800 .
N109 C108 1.322(8) .
N110 C110 1.317(6) .
N110 C112 1.392(7) .
N111 C110 1.340(7) .
N111 C111 1.378(6) .
N112 C111 1.358(7) .
N112 C114 1.352(7) .
N113 C113 1.348(7) .
N113 C114 1.309(7) .
N114 H11A 0.8800 .
N114 H11B 0.8800 .
N114 C113 1.323(7) .
N115 C115 1.342(7) .
N115 C117 1.371(7) .
N116 C115 1.331(7) .
N116 C116 1.380(7) .
N117 C117 1.360(7) .
N117 C118 1.350(7) .
N118 C118 1.305(8) .
N118 C119 1.342(7) .
N119 H11C 0.8800 .
N119 H11D 0.8800 .
N119 C119 1.327(7) .
N120 C120 1.322(7) .
N120 C122 1.373(6) .
N121 C120 1.325(6) .
N121 C121 1.359(6) .
N122 C121 1.367(7) .
N122 C124 1.329(7) .
N123 C123 1.345(7) .
N123 C124 1.332(7) .
N124 H12A 0.8800 .
N124 H12B 0.8800 .
N124 C123 1.332(7) .
N125 H12C 0.8800 .
N125 H12D 0.8800 .
N125 C128 1.338(7) .
N126 C127 1.307(7) .
N126 C128 1.354(8) .
N127 C126 1.338(7) .
N127 C127 1.314(7) .
N128 C125 1.340(7) .
N128 C126 1.369(6) .
C1 C2 1.518(7) .
C2 C3 1.372(7) .
C2 C7 1.383(7) .
C3 H3 0.9500 .
C3 C4 1.375(7) .
C4 H4 0.9500 .
C4 C5 1.399(7) .
C5 C6 1.387(7) .
C5 C8 1.470(7) .
C6 H6 0.9500 .
C6 C7 1.381(7) .
C7 H7 0.9500 .
C9 C11 1.487(7) .
C10 C18 1.465(7) .
C11 C12 1.376(7) .
C11 C16 1.363(7) .
C12 H12 0.9500 .
C12 C13 1.381(7) .
C14 C15 1.369(8) .
C14 C17 1.488(8) .
C14 C13 1.349(8) .
C15 H15 0.9500 .
C15 C16 1.390(7) .
C16 H16 0.9500 .
C17 Zn3 2.490(7) 1_565
C18 C19 1.394(7) .
C18 C23 1.370(7) .
C19 H19 0.9500 .
C19 C20 1.400(8) .
C20 H20 0.9500 .
C20 C21 1.360(8) .
C21 C22 1.389(8) .
C21 C24 1.509(9) .
C22 H22 0.9500 .
C22 C23 1.374(8) .
C23 H23 0.9500 .
C25 C26 1.502(8) .
C26 C27 1.386(8) .
C26 C31 1.367(8) .
C27 H27 0.9500 .
C27 C28 1.374(7) .
C28 H28 0.9500 .
C28 C29 1.364(7) .
C29 C30 1.373(7) .
C29 C32 1.490(7) .
C30 H30 0.9500 .
C30 C31 1.369(7) .
C31 H31 0.9500 .
C33 C35 1.441(7) .
C34 C42 1.477(7) .
C35 C36 1.389(7) .
C35 C40 1.396(7) .
C36 H36 0.9500 .
C36 C37 1.372(7) .
C37 H37 0.9500 .
C37 C38 1.368(8) .
C38 C39 1.384(9) .
C38 C41 1.554(9) .
C39 H39 0.9500 .
C39 C40 1.400(8) .
C40 H40 0.9500 .
C41 Zn2 2.546(8) 1_565
C42 C43 1.386(7) .
C42 C47 1.381(7) .
C43 H43 0.9500 .
C43 C44 1.354(8) .
C44 H44 0.9500 .
C44 C45 1.391(8) .
C45 C46 1.353(8) .
C45 C48 1.514(9) .
C46 H46 0.9500 .
C46 C47 1.373(7) .
C47 H47 0.9500 .
C48 Zn6 2.548(7) 1_665
C49 C50 1.488(8) .
C50 C51 1.363(7) .
C50 C55 1.379(8) .
C51 H51 0.9500 .
C51 C52 1.390(7) .
C52 H52 0.9500 .
C52 C53 1.370(7) .
C53 C54 1.353(7) .
C53 C56 1.485(7) .
C54 H54 0.9500 .
C54 C55 1.375(8) .
C55 H55 0.9500 .
C57 C59 1.468(7) .
C58 C66 1.479(7) .
C59 C60 1.407(7) .
C59 C64 1.385(7) .
C60 H60 0.9500 .
C60 C61 1.358(7) .
C61 H61 0.9500 .
C61 C62 1.379(8) .
C62 C63 1.406(8) .
C62 C65 1.502(8) .
C63 H63 0.9500 .
C63 C64 1.366(7) .
C64 H64 0.9500 .
C65 Zn8 2.562(7) 1_455
C66 C67 1.367(8) .
C66 C71 1.359(7) .
C67 H67 0.9500 .
C67 C68 1.388(8) .
C68 H68 0.9500 .
C68 C69 1.352(8) .
C69 C70 1.380(7) .
C69 C72 1.500(8) .
C70 H70 0.9500 .
C70 C71 1.370(7) .
C71 H71 0.9500 .
C72 Zn2 2.572(7) 1_445
C73 C74 1.525(9) .
C74 C75 1.350(8) .
C74 C79 1.335(8) .
C75 H75 0.9500 .
C75 C76 1.391(8) .
C76 H76 0.9500 .
C76 C77 1.386(7) .
C77 C78 1.380(7) .
C77 C80 1.486(7) .
C78 H78 0.9500 .
C78 C79 1.389(8) .
C79 H79 0.9500 .
C81 C90 1.498(7) .
C82 C83 1.497(7) .
C83 C84 1.372(7) .
C83 C88 1.369(7) .
C84 H84 0.9500 .
C84 C85 1.352(8) .
C85 H85 0.9500 .
C85 C86 1.362(8) .
C86 C87 1.358(8) .
C86 C89 1.508(9) .
C87 H87 0.9500 .
C87 C88 1.417(8) .
C88 H88 0.9500 .
C90 C91 1.376(8) .
C90 C95 1.378(8) .
C91 H91 0.9500 .
C91 C92 1.344(8) .
C92 H92 0.9500 .
C92 C93 1.340(9) .
C93 C94 1.351(9) .
C93 C96 1.553(11) .
C94 H94 0.9500 .
C94 C95 1.401(9) .
C95 H95 0.9500 .
C96 Zn4 2.546(10) 1_455
C100 H100 0.9500 .
C101 C102 1.376(8) .
C101 C104 1.412(8) .
C103 H103 0.9500 .
C105 H105 0.9500 .
C106 C107 1.355(7) .
C107 C108 1.419(8) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C112 1.376(8) .
C112 C113 1.417(8) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 C117 1.376(8) .
C116 C119 1.408(8) .
C118 H118 0.9500 .
C120 H120 0.9500 .
C121 C122 1.353(7) .
C122 C123 1.403(8) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C129 1.383(8) .
C127 H127 0.9500 .
C128 C129 1.433(8) .
C13 H13 0.9500 .
O24 Zn7 1.985(5) 1_556
O24 C89 1.196(9) .
O23 C89 1.277(9) .
C89 Zn7 2.571(8) 1_556
O1S C1S 1.295(9) .
N1S C2S 1.467(10) .
N1S C1S 1.319(9) .
N1S C3S 1.417(9) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C1S H1S 0.9500 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O1 C1 O2 -0.4(8) . .
Zn1 O1 C1 C2 -179.8(4) . .
Zn1 O13 C49 O14 0.8(8) . .
Zn1 O13 C49 C50 -179.4(5) . .
Zn1 N116 C115 N115 165.9(4) . .
Zn1 N116 C116 C117 -160.9(5) . .
Zn1 N116 C116 C119 21.9(10) . .
Zn1 N120 C120 N121 165.2(4) . .
Zn1 N120 C122 C121 -161.0(4) . .
Zn1 N120 C122 C123 16.9(11) . .
Zn2 O10 C41 O9 -9.8(11) 1_565 .
Zn2 O10 C41 C38 164.8(5) 1_565 .
Zn2 O18 C72 O17 -2.6(7) 1_445 .
Zn2 O18 C72 C69 177.6(5) 1_445 .
Zn2 O17 C72 O18 2.8(7) 1_445 .
Zn2 O17 C72 C69 -177.4(5) 1_445 .
Zn2 N106 C105 N105 164.9(4) . .
Zn2 N106 C107 C106 -161.6(4) . .
Zn2 N106 C107 C108 19.5(11) . .
Zn2 N110 C110 N111 160.2(4) . .
Zn2 N110 C112 C111 -155.8(4) . .
Zn2 N110 C112 C113 25.1(10) . .
Zn3 O3 C17 O4 -4.3(8) 1_565 .
Zn3 O3 C17 C14 174.3(6) 1_565 .
Zn3 O4 C17 O3 4.8(8) 1_565 .
Zn3 O4 C17 C14 -173.8(6) 1_565 .
Zn3 N122 C121 N121 -4.1(8) . .
Zn3 N122 C121 C122 175.1(4) . .
Zn3 N122 C124 N123 -177.2(6) . .
Zn3 N128 C125 N129 -177.8(4) . .
Zn3 N128 C126 N127 -2.1(9) . .
Zn3 N128 C126 C129 178.2(4) . .
Zn4 O5 C24 O6 -1.9(12) 1_554 .
Zn4 O5 C24 C21 -177.7(5) 1_554 .
Zn4 O22 C96 O21 -10.8(14) 1_455 .
Zn4 O22 C96 C93 171.7(7) 1_455 .
Zn4 N129 C125 N128 148.0(4) 1_444 .
Zn4 N129 C129 C126 -145.2(4) 1_444 .
Zn4 N129 C129 C128 37.2(9) 1_444 .
Zn4 N100 C100 N101 173.3(4) . .
Zn4 N100 C101 C102 -170.3(4) . .
Zn4 N100 C101 C104 9.0(11) . .
Zn5 O8 C25 O7 1.9(9) . .
Zn5 O8 C25 C26 -175.9(4) . .
Zn5 N102 C102 N101 -10.9(8) . .
Zn5 N102 C102 C101 163.8(5) . .
Zn5 N102 C103 N103 -165.6(6) . .
Zn5 N105 C105 N106 174.4(4) . .
Zn5 N105 C106 N107 4.3(9) . .
Zn5 N105 C106 C107 -173.6(4) . .
Zn6 O12 C48 O11 4.1(8) 1_665 .
Zn6 O12 C48 C45 -173.5(5) 1_665 .
Zn6 N112 C111 N111 0.0(9) . .
Zn6 N112 C111 C112 177.2(5) . .
Zn6 N112 C114 N113 -176.9(6) . .
Zn6 N115 C115 N116 -174.8(4) . .
Zn6 N115 C117 N117 -6.5(9) . .
Zn6 N115 C117 C116 174.2(4) . .
Zn7 N121 C120 N120 -168.5(4) . .
Zn7 N121 C121 N122 -12.7(9) . .
Zn7 N121 C121 C122 168.0(4) . .
Zn7 N127 C126 N128 -0.6(9) . .
Zn7 N127 C126 C129 179.1(5) . .
Zn7 N127 C127 N126 -174.8(6) . .
Zn7 O24 C89 C86 -173.5(6) 1_556 .
Zn7 O24 C89 O23 6.3(10) 1_556 .
Zn8 O16 C65 O15 12.9(8) 1_455 .
Zn8 O16 C65 C62 -163.5(5) 1_455 .
Zn8 N111 C110 N110 -177.3(4) . .
Zn8 N111 C111 N112 -5.3(9) . .
Zn8 N111 C111 C112 177.1(4) . .
Zn8 N117 C117 N115 -4.1(8) . .
Zn8 N117 C117 C116 175.1(4) . .
Zn8 N117 C118 N118 -173.8(6) . .
Zn9 O19 C73 O20 1.5(10) . .
Zn9 O19 C73 C74 -177.1(5) . .
Zn9 N101 C100 N100 178.2(4) . .
Zn9 N101 C102 N102 -2.2(9) . .
Zn9 N101 C102 C101 -177.6(4) . .
Zn9 N107 C106 N105 -20.4(9) . .
Zn9 N107 C106 C107 157.2(5) . .
Zn9 N107 C109 N108 -156.5(7) . .
Zn9 C73 C74 C75 -10(2) . .
Zn9 C73 C74 C79 169.0(16) . .
O1 Zn1 O13 C49 175.1(4) . .
O1 Zn1 N116 C115 98.1(4) . .
O1 Zn1 N116 C116 -102.7(6) . .
O1 Zn1 N120 C120 -13.2(5) . .
O1 Zn1 N120 C122 146.7(6) . .
O1 C1 C2 C3 11.4(9) . .
O1 C1 C2 C7 -171.8(6) . .
O2 C1 C2 C3 -168.0(6) . .
O2 C1 C2 C7 8.8(9) . .
O3 Zn3 O29 Zn7 169.1(3) 1_545 .
O3 Zn3 N122 C121 -156.2(5) 1_545 .
O3 Zn3 N122 C124 22.5(6) 1_545 .
O3 Zn3 N128 C125 -10.3(5) 1_545 .
O3 Zn3 N128 C126 174.4(5) 1_545 .
O4 Zn3 O29 Zn7 -173.5(2) 1_545 .
O4 Zn3 N122 C121 144.2(5) 1_545 .
O4 Zn3 N122 C124 -37.1(6) 1_545 .
O4 Zn3 N128 C125 39.8(6) 1_545 .
O4 Zn3 N128 C126 -135.5(5) 1_545 .
O5 Zn4 N100 C100 -30.3(5) 1_556 .
O5 Zn4 N100 C101 139.8(6) 1_556 .
O7 C25 C26 C27 -178.8(7) . .
O7 C25 C26 C31 0.5(10) . .
O8 Zn5 O25 Zn9 179.1(2) . .
O8 Zn5 N102 C102 160.0(4) . .
O8 Zn5 N102 C103 -33.4(6) . .
O8 Zn5 N105 C105 44.8(6) . .
O8 Zn5 N105 C106 -141.6(5) . .
O8 C25 C26 C27 -0.9(10) . .
O8 C25 C26 C31 178.3(6) . .
O10 Zn2 N106 C105 117.1(5) 1_545 .
O10 Zn2 N106 C107 -83.4(6) 1_545 .
O10 Zn2 N110 C110 15.9(5) 1_545 .
O10 Zn2 N110 C112 168.5(5) 1_545 .
O12 Zn6 O28 Zn8 174.83(19) 1_445 .
O12 Zn6 N112 C111 146.7(5) 1_445 .
O12 Zn6 N112 C114 -33.7(6) 1_445 .
O12 Zn6 N115 C115 41.3(5) 1_445 .
O12 Zn6 N115 C117 -131.8(5) 1_445 .
O13 Zn1 O1 C1 -178.4(4) . .
O13 Zn1 N116 C115 -11.1(4) . .
O13 Zn1 N116 C116 148.1(6) . .
O13 Zn1 N120 C120 95.4(4) . .
O13 Zn1 N120 C122 -104.7(6) . .
O13 C49 C50 C51 -4.1(10) . .
O13 C49 C50 C55 176.0(6) . .
O14 C49 C50 C51 175.7(7) . .
O14 C49 C50 C55 -4.2(10) . .
O16 Zn8 O28 Zn6 -171.91(18) 1_655 .
O16 Zn8 N111 C110 31.5(6) 1_655 .
O16 Zn8 N111 C111 -142.2(5) 1_655 .
O16 Zn8 N117 C117 149.7(4) 1_655 .
O16 Zn8 N117 C118 -33.0(6) 1_655 .
O19 Zn9 O25 Zn5 -179.0(2) . .
O19 Zn9 N101 C100 40.8(6) . .
O19 Zn9 N101 C102 -140.2(5) . .
O19 Zn9 N107 C106 164.0(5) . .
O19 Zn9 N107 C109 -36.7(6) . .
O19 Zn9 C73 O20 -178.7(8) . .
O19 Zn9 C73 C74 9.4(16) . .
O19 C73 C74 C75 -2.5(11) . .
O19 C73 C74 C79 176.7(7) . .
O20 C73 C74 C75 178.8(7) . .
O20 C73 C74 C79 -2.0(11) . .
O22 Zn4 N100 C100 109.4(5) 1_655 .
O22 Zn4 N100 C101 -80.5(6) 1_655 .
O25 Zn5 O8 C25 -177.3(4) . .
O25 Zn5 N102 C102 42.5(5) . .
O25 Zn5 N102 C103 -150.8(5) . .
O25 Zn5 N105 C105 166.3(5) . .
O25 Zn5 N105 C106 -20.1(6) . .
O25 Zn9 O19 C73 -176.9(5) . .
O25 Zn9 N101 C100 161.8(5) . .
O25 Zn9 N101 C102 -19.2(5) . .
O25 Zn9 N107 C106 49.0(5) . .
O25 Zn9 N107 C109 -151.7(6) . .
O25 Zn9 C73 O19 4.3(6) . .
O25 Zn9 C73 O20 -174.4(4) . .
O25 Zn9 C73 C74 14(2) . .
O18 Zn2 N106 C105 19.4(5) 1_665 .
O18 Zn2 N106 C107 178.9(5) 1_665 .
O18 Zn2 N110 C110 110.8(5) 1_665 .
O18 Zn2 N110 C112 -96.6(5) 1_665 .
O17 Zn2 N106 C105 -38.8(5) 1_665 .
O17 Zn2 N106 C107 120.7(6) 1_665 .
O17 Zn2 N110 C110 143.9(5) 1_665 .
O17 Zn2 N110 C112 -63.5(5) 1_665 .
O28 Zn6 N112 C111 35.2(5) . .
O28 Zn6 N112 C114 -145.3(5) . .
O28 Zn6 N115 C115 152.5(5) . .
O28 Zn6 N115 C117 -20.7(5) . .
O28 Zn8 N111 C110 147.6(5) . .
O28 Zn8 N111 C111 -26.0(5) . .
O28 Zn8 N117 C117 39.1(5) . .
O28 Zn8 N117 C118 -143.6(5) . .
O29 Zn3 N122 C121 42.8(5) . .
O29 Zn3 N122 C124 -138.6(5) . .
O29 Zn3 N128 C125 148.3(5) . .
O29 Zn3 N128 C126 -27.0(5) . .
O29 Zn7 N121 C120 150.8(5) . .
O29 Zn7 N121 C121 -15.0(5) . .
O29 Zn7 N127 C126 32.9(5) . .
O29 Zn7 N127 C127 -148.7(5) . .
N129 Zn4 N100 C100 -132.4(5) 1_666 .
N129 Zn4 N100 C101 37.7(6) 1_666 .
N1 C10 C18 C19 -165.8(5) . .
N1 C10 C18 C23 12.3(9) . .
N2 C9 C11 C12 4.1(8) . .
N2 C9 C11 C16 -176.1(5) . .
N3 C9 C11 C12 -176.2(6) . .
N3 C9 C11 C16 3.6(8) . .
N3 C10 C18 C19 13.7(8) . .
N3 C10 C18 C23 -168.2(6) . .
N4 C33 C35 C36 11.4(9) . .
N4 C33 C35 C40 -171.6(5) . .
N5 C34 C42 C43 174.1(6) . .
N5 C34 C42 C47 -8.7(9) . .
N6 C33 C35 C36 -168.3(5) . .
N6 C33 C35 C40 8.7(8) . .
N6 C34 C42 C43 -4.8(9) . .
N6 C34 C42 C47 172.4(6) . .
N7 C57 C59 C60 0.8(9) . .
N7 C57 C59 C64 -176.8(6) . .
N8 C57 C59 C60 -178.3(6) . .
N8 C57 C59 C64 4.1(9) . .
N8 C58 C66 C67 19.1(9) . .
N8 C58 C66 C71 -163.6(6) . .
N9 C58 C66 C67 -158.2(6) . .
N9 C58 C66 C71 19.1(9) . .
N10 C81 C90 C91 -3.2(9) . .
N10 C81 C90 C95 178.8(6) . .
N11 C81 C90 C91 176.9(6) . .
N11 C81 C90 C95 -1.1(9) . .
N11 C82 C83 C84 -10.0(8) . .
N11 C82 C83 C88 169.3(6) . .
N12 C82 C83 C84 169.9(6) . .
N12 C82 C83 C88 -10.8(8) . .
N100 C101 C102 N101 -1.7(7) . .
N100 C101 C102 N102 -177.2(5) . .
N100 C101 C104 N103 -179.1(6) . .
N100 C101 C104 N104 -1.0(12) . .
N101 Zn9 O19 C73 -58.9(5) . .
N101 Zn9 O25 Zn5 47.7(2) . .
N101 Zn9 N107 C106 -55.0(5) . .
N101 Zn9 N107 C109 104.4(6) . .
N101 Zn9 C73 O19 133.1(5) . .
N101 Zn9 C73 O20 -45.6(5) . .
N101 Zn9 C73 C74 142.5(19) . .
N102 Zn5 O8 C25 68.5(5) . .
N102 Zn5 O25 Zn9 -58.3(2) . .
N102 Zn5 N105 C105 -88.0(5) . .
N102 Zn5 N105 C106 85.6(5) . .
N105 Zn5 O8 C25 -58.9(5) . .
N105 Zn5 O25 Zn9 47.3(2) . .
N105 Zn5 N102 C102 -62.5(5) . .
N105 Zn5 N102 C103 104.2(5) . .
N105 C106 C107 N106 -1.3(7) . .
N105 C106 C107 C108 177.8(6) . .
N106 Zn2 N110 C110 -122.4(5) . .
N106 Zn2 N110 C112 30.2(5) . .
N106 C107 C108 N108 -176.8(7) . .
N106 C107 C108 N109 7.8(13) . .
N107 Zn9 O19 C73 72.2(5) . .
N107 Zn9 O25 Zn5 -58.7(2) . .
N107 Zn9 N101 C100 -94.4(5) . .
N107 Zn9 N101 C102 84.6(5) . .
N107 Zn9 C73 O19 -117.1(5) . .
N107 Zn9 C73 O20 64.2(5) . .
N107 Zn9 C73 C74 -107.7(19) . .
N107 C106 C107 N106 -179.2(6) . .
N107 C106 C107 C108 -0.1(10) . .
N110 Zn2 N106 C105 -132.4(5) . .
N110 Zn2 N106 C107 27.1(6) . .
N110 C112 C113 N113 -177.7(7) . .
N110 C112 C113 N114 1.6(12) . .
N111 Zn8 O28 Zn6 55.8(2) . .
N111 Zn8 N117 C117 -63.9(5) . .
N111 Zn8 N117 C118 113.4(5) . .
N111 C111 C112 N110 -2.0(7) . .
N111 C111 C112 C113 177.3(5) . .
N112 Zn6 O28 Zn8 -62.0(2) . .
N112 Zn6 N115 C115 -101.4(5) . .
N112 Zn6 N115 C117 85.5(5) . .
N112 C111 C112 N110 -179.6(5) . .
N112 C111 C112 C113 -0.4(10) . .
N115 Zn6 O28 Zn8 51.7(2) . .
N115 Zn6 N112 C111 -70.5(5) . .
N115 Zn6 N112 C114 109.1(6) . .
N116 Zn1 O1 C1 72.1(4) . .
N116 Zn1 O13 C49 -68.2(4) . .
N116 Zn1 N120 C120 -142.5(4) . .
N116 Zn1 N120 C122 17.4(6) . .
N116 C116 C117 N115 0.1(7) . .
N116 C116 C117 N117 -179.2(5) . .
N116 C116 C119 N118 -178.0(6) . .
N116 C116 C119 N119 1.0(11) . .
N117 Zn8 O28 Zn6 -59.7(2) . .
N117 Zn8 N111 C110 -106.9(5) . .
N117 Zn8 N111 C111 79.5(5) . .
N120 Zn1 O1 C1 -64.0(4) . .
N120 Zn1 O13 C49 65.8(4) . .
N120 Zn1 N116 C115 -136.5(4) . .
N120 Zn1 N116 C116 22.7(6) . .
N120 C122 C123 N123 -175.5(6) . .
N120 C122 C123 N124 3.5(11) . .
N121 Zn7 O29 Zn3 51.9(2) . .
N121 Zn7 N127 C126 -71.8(5) . .
N121 Zn7 N127 C127 106.7(6) . .
N121 C121 C122 N120 -0.4(7) . .
N121 C121 C122 C123 -178.7(5) . .
N122 Zn3 O29 Zn7 -63.3(2) . .
N122 Zn3 N128 C125 -108.1(5) . .
N122 Zn3 N128 C126 76.6(5) . .
N122 C121 C122 N120 -179.7(5) . .
N122 C121 C122 C123 2.0(9) . .
N125 C128 C129 N129 3.8(11) . .
N125 C128 C129 C126 -173.7(6) . .
N126 C128 C129 N129 -178.7(6) . .
N126 C128 C129 C126 3.8(9) . .
N127 Zn7 O29 Zn3 -57.7(2) . .
N127 Zn7 N121 C120 -100.7(5) . .
N127 Zn7 N121 C121 93.4(5) . .
N127 C126 C129 N129 177.9(6) . .
N127 C126 C129 C128 -4.0(9) . .
N128 Zn3 O29 Zn7 52.2(2) . .
N128 Zn3 N122 C121 -60.4(5) . .
N128 Zn3 N122 C124 118.2(5) . .
N128 C126 C129 N129 -2.3(7) . .
N128 C126 C129 C128 175.7(5) . .
C1 C2 C3 C4 173.5(5) . .
C1 C2 C7 C6 -172.8(5) . .
C2 C3 C4 C5 -0.4(9) . .
C3 C2 C7 C6 4.0(9) . .
C3 C4 C5 C6 3.3(9) . .
C3 C4 C5 C8 -172.0(5) . .
C4 C5 C6 C7 -2.6(9) . .
C4 C5 C8 N1 166.5(5) . .
C4 C5 C8 N2 -12.8(8) . .
C5 C6 C7 C2 -1.1(9) . .
C6 C5 C8 N1 -8.8(8) . .
C6 C5 C8 N2 171.9(5) . .
C7 C2 C3 C4 -3.3(9) . .
C8 N1 C10 N3 -6.7(8) . .
C8 N1 C10 C18 172.8(5) . .
C8 N2 C9 N3 0.2(8) . .
C8 N2 C9 C11 179.9(5) . .
C8 C5 C6 C7 172.7(5) . .
C9 N2 C8 N1 -3.9(8) . .
C9 N2 C8 C5 175.4(5) . .
C9 N3 C10 N1 3.5(8) . .
C9 N3 C10 C18 -176.0(5) . .
C9 C11 C12 C13 178.5(6) . .
C9 C11 C16 C15 -177.9(6) . .
C10 N1 C8 N2 6.9(8) . .
C10 N1 C8 C5 -172.4(5) . .
C10 N3 C9 N2 -0.1(8) . .
C10 N3 C9 C11 -179.7(5) . .
C10 C18 C19 C20 176.8(6) . .
C10 C18 C23 C22 -177.3(6) . .
C11 C12 C13 C14 -0.2(11) . .
C12 C11 C16 C15 1.9(9) . .
C14 C15 C16 C11 -1.1(10) . .
C15 C14 C17 Zn3 -51(5) . 1_565
C15 C14 C17 O3 174.9(7) . .
C15 C14 C17 O4 -6.4(11) . .
C15 C14 C13 C12 1.0(11) . .
C16 C11 C12 C13 -1.3(10) . .
C17 Zn3 O29 Zn7 -177.0(2) 1_545 .
C17 Zn3 N122 C121 174.6(5) 1_545 .
C17 Zn3 N122 C124 -6.8(6) 1_545 .
C17 Zn3 N128 C125 9.9(6) 1_545 .
C17 Zn3 N128 C126 -165.5(5) 1_545 .
C17 C14 C15 C16 178.4(6) . .
C17 C14 C13 C12 -177.8(6) . .
C18 C19 C20 C21 1.5(11) . .
C19 C18 C23 C22 0.8(10) . .
C19 C20 C21 C22 -1.0(11) . .
C19 C20 C21 C24 178.6(7) . .
C20 C21 C22 C23 0.3(12) . .
C20 C21 C24 O5 24.3(12) . .
C20 C21 C24 O6 -151.7(8) . .
C21 C22 C23 C18 -0.2(12) . .
C22 C21 C24 O5 -156.2(8) . .
C22 C21 C24 O6 27.8(12) . .
C23 C18 C19 C20 -1.3(10) . .
C24 C21 C22 C23 -179.2(7) . .
C25 C26 C27 C28 178.6(6) . .
C25 C26 C31 C30 -178.5(6) . .
C26 C27 C28 C29 1.4(10) . .
C27 C26 C31 C30 0.8(10) . .
C27 C28 C29 C30 -2.4(10) . .
C27 C28 C29 C32 178.4(6) . .
C28 C29 C30 C31 2.5(10) . .
C28 C29 C32 N4 4.5(9) . .
C28 C29 C32 N5 -176.5(6) . .
C29 C30 C31 C26 -1.8(10) . .
C30 C29 C32 N4 -174.7(5) . .
C30 C29 C32 N5 4.3(8) . .
C31 C26 C27 C28 -0.6(10) . .
C32 N4 C33 N6 -0.7(8) . .
C32 N4 C33 C35 179.6(5) . .
C32 N5 C34 N6 -4.5(9) . .
C32 N5 C34 C42 176.7(5) . .
C32 C29 C30 C31 -178.2(6) . .
C33 N4 C32 N5 3.7(9) . .
C33 N4 C32 C29 -177.5(5) . .
C33 N6 C34 N5 7.1(9) . .
C33 N6 C34 C42 -174.0(5) . .
C33 C35 C36 C37 173.1(6) . .
C33 C35 C40 C39 -176.0(6) . .
C34 N5 C32 N4 -1.3(9) . .
C34 N5 C32 C29 179.9(5) . .
C34 N6 C33 N4 -4.3(8) . .
C34 N6 C33 C35 175.4(5) . .
C34 C42 C43 C44 177.4(6) . .
C34 C42 C47 C46 -176.0(6) . .
C35 C36 C37 C38 3.4(10) . .
C36 C35 C40 C39 1.0(9) . .
C36 C37 C38 C39 0.1(10) . .
C36 C37 C38 C41 -178.3(6) . .
C37 C38 C39 C40 -2.9(10) . .
C37 C38 C41 Zn2 -127.5(19) . 1_565
C37 C38 C41 O9 7.5(11) . .
C37 C38 C41 O10 -167.6(6) . .
C38 C39 C40 C35 2.3(10) . .
C39 C38 C41 Zn2 54(2) . 1_565
C39 C38 C41 O9 -170.8(8) . .
C39 C38 C41 O10 14.1(10) . .
C40 C35 C36 C37 -3.9(9) . .
C41 Zn2 N106 C105 132.3(5) 1_545 .
C41 Zn2 N106 C107 -68.2(6) 1_545 .
C41 Zn2 N110 C110 -13.2(5) 1_545 .
C41 Zn2 N110 C112 139.3(6) 1_545 .
C41 C38 C39 C40 175.4(6) . .
C42 C43 C44 C45 -2.2(11) . .
C43 C42 C47 C46 1.3(10) . .
C43 C44 C45 C46 2.9(11) . .
C43 C44 C45 C48 -175.2(6) . .
C44 C45 C46 C47 -1.5(11) . .
C44 C45 C48 Zn6 147.0(15) . 1_665
C44 C45 C48 O11 -12.9(10) . .
C44 C45 C48 O12 164.9(7) . .
C45 C46 C47 C42 -0.6(11) . .
C46 C45 C48 Zn6 -31(2) . 1_665
C46 C45 C48 O11 169.0(7) . .
C46 C45 C48 O12 -13.2(10) . .
C47 C42 C43 C44 0.2(10) . .
C48 Zn6 O28 Zn8 176.0(2) 1_445 .
C48 Zn6 N112 C111 173.7(5) 1_445 .
C48 Zn6 N112 C114 -6.7(6) 1_445 .
C48 Zn6 N115 C115 13.1(5) 1_445 .
C48 Zn6 N115 C117 -160.0(5) 1_445 .
C48 C45 C46 C47 176.6(6) . .
C49 C50 C51 C52 179.5(6) . .
C49 C50 C55 C54 -179.4(7) . .
C50 C51 C52 C53 -0.1(11) . .
C51 C50 C55 C54 0.7(11) . .
C51 C52 C53 C54 0.6(11) . .
C51 C52 C53 C56 -175.0(6) . .
C52 C53 C54 C55 -0.5(11) . .
C52 C53 C56 N7 -2.3(9) . .
C52 C53 C56 N9 178.5(6) . .
C53 C54 C55 C50 -0.2(12) . .
C54 C53 C56 N7 -177.9(6) . .
C54 C53 C56 N9 2.8(9) . .
C55 C50 C51 C52 -0.6(11) . .
C56 N7 C57 N8 -3.1(9) . .
C56 N7 C57 C59 177.9(5) . .
C56 N9 C58 N8 -2.5(9) . .
C56 N9 C58 C66 174.6(5) . .
C56 C53 C54 C55 175.3(7) . .
C57 N7 C56 N9 -2.0(9) . .
C57 N7 C56 C53 178.8(5) . .
C57 N8 C58 N9 -1.9(9) . .
C57 N8 C58 C66 -178.8(5) . .
C57 C59 C60 C61 -180.0(6) . .
C57 C59 C64 C63 179.2(6) . .
C58 N8 C57 N7 4.9(9) . .
C58 N8 C57 C59 -176.1(5) . .
C58 N9 C56 N7 4.5(9) . .
C58 N9 C56 C53 -176.3(5) . .
C58 C66 C67 C68 175.5(7) . .
C58 C66 C71 C70 -177.5(6) . .
C59 C60 C61 C62 2.5(11) . .
C60 C59 C64 C63 1.5(10) . .
C60 C61 C62 C63 -1.7(10) . .
C60 C61 C62 C65 -177.8(6) . .
C61 C62 C63 C64 0.8(9) . .
C61 C62 C65 Zn8 130.0(15) . 1_455
C61 C62 C65 O15 -5.7(10) . .
C61 C62 C65 O16 170.7(6) . .
C62 C63 C64 C59 -0.7(10) . .
C63 C62 C65 Zn8 -46.1(18) . 1_455
C63 C62 C65 O15 178.2(6) . .
C63 C62 C65 O16 -5.4(9) . .
C64 C59 C60 C61 -2.3(10) . .
C65 Zn8 O28 Zn6 -171.4(2) 1_655 .
C65 Zn8 N111 C110 2.4(6) 1_655 .
C65 Zn8 N111 C111 -171.2(5) 1_655 .
C65 Zn8 N117 C117 177.0(5) 1_655 .
C65 Zn8 N117 C118 -5.6(6) 1_655 .
C65 C62 C63 C64 177.0(6) . .
C66 C67 C68 C69 0.8(12) . .
C67 C66 C71 C70 -0.2(10) . .
C67 C68 C69 C70 2.4(12) . .
C67 C68 C69 C72 -178.1(7) . .
C68 C69 C70 C71 -4.5(10) . .
C68 C69 C72 Zn2 -1(6) . 1_445
C68 C69 C72 O18 -156.4(7) . .
C68 C69 C72 O17 23.8(10) . .
C69 C70 C71 C66 3.5(10) . .
C70 C69 C72 Zn2 179(100) . 1_445
C70 C69 C72 O18 23.0(10) . .
C70 C69 C72 O17 -156.8(6) . .
C71 C66 C67 C68 -1.9(11) . .
C72 Zn2 N106 C105 -9.7(5) 1_665 .
C72 Zn2 N106 C107 149.8(6) 1_665 .
C72 Zn2 N110 C110 132.6(5) 1_665 .
C72 Zn2 N110 C112 -74.8(5) 1_665 .
C72 C69 C70 C71 176.1(6) . .
C73 Zn9 O25 Zn5 178.8(3) . .
C73 Zn9 N101 C100 15.2(5) . .
C73 Zn9 N101 C102 -165.7(5) . .
C73 Zn9 N107 C106 -168.1(5) . .
C73 Zn9 N107 C109 -8.8(6) . .
C73 C74 C75 C76 -178.0(6) . .
C73 C74 C79 C78 177.7(6) . .
C74 C75 C76 C77 -1.1(10) . .
C75 C74 C79 C78 -3.2(11) . .
C75 C76 C77 C78 -0.1(9) . .
C75 C76 C77 C80 -179.9(6) . .
C76 C77 C78 C79 -0.3(9) . .
C76 C77 C80 N10 -1.2(8) . .
C76 C77 C80 N12 177.6(5) . .
C77 C78 C79 C74 1.9(10) . .
C78 C77 C80 N10 179.0(5) . .
C78 C77 C80 N12 -2.2(8) . .
C79 C74 C75 C76 2.8(11) . .
C80 N10 C81 N11 2.1(8) . .
C80 N10 C81 C90 -177.8(5) . .
C80 N12 C82 N11 -0.2(8) . .
C80 N12 C82 C83 180.0(5) . .
C80 C77 C78 C79 179.5(6) . .
C81 N10 C80 N12 0.5(8) . .
C81 N10 C80 C77 179.1(5) . .
C81 N11 C82 N12 2.4(8) . .
C81 N11 C82 C83 -177.8(5) . .
C81 C90 C91 C92 178.5(7) . .
C81 C90 C95 C94 -179.4(7) . .
C82 N11 C81 N10 -3.4(8) . .
C82 N11 C81 C90 176.5(5) . .
C82 N12 C80 N10 -1.4(8) . .
C82 N12 C80 C77 180.0(5) . .
C82 C83 C84 C85 178.7(6) . .
C82 C83 C88 C87 -177.7(5) . .
C83 C84 C85 C86 -1.0(11) . .
C84 C83 C88 C87 1.6(9) . .
C84 C85 C86 C87 1.6(11) . .
C84 C85 C86 C89 -177.8(6) . .
C85 C86 C87 C88 -0.6(10) . .
C85 C86 C89 Zn7 148(3) . 1_556
C85 C86 C89 O24 174.3(8) . .
C85 C86 C89 O23 -5.5(11) . .
C86 C87 C88 C83 -1.0(9) . .
C87 C86 C89 Zn7 -32(3) . 1_556
C87 C86 C89 O24 -5.2(11) . .
C87 C86 C89 O23 175.0(7) . .
C88 C83 C84 C85 -0.6(10) . .
C90 C91 C92 C93 0.4(13) . .
C91 C90 C95 C94 2.6(11) . .
C91 C92 C93 C94 3.5(14) . .
C91 C92 C93 C96 180.0(8) . .
C92 C93 C94 C95 -4.4(14) . .
C92 C93 C96 Zn4 -121(5) . 1_455
C92 C93 C96 O21 14.4(13) . .
C92 C93 C96 O22 -167.8(11) . .
C93 C94 C95 C90 1.3(13) . .
C94 C93 C96 Zn4 56(5) . 1_455
C94 C93 C96 O21 -169.1(8) . .
C94 C93 C96 O22 8.7(16) . .
C95 C90 C91 C92 -3.5(11) . .
C96 Zn4 N100 C100 128.0(5) 1_655 .
C96 Zn4 N100 C101 -61.9(6) 1_655 .
C96 C93 C94 C95 179.0(8) . .
C100 N100 C101 C102 0.9(7) . .
C100 N100 C101 C104 -179.7(7) . .
C100 N101 C102 N102 177.0(6) . .
C100 N101 C102 C101 1.6(6) . .
C101 N100 C100 N101 0.1(7) . .
C102 N101 C100 N100 -1.1(7) . .
C102 N102 C103 N103 2.2(10) . .
C102 C101 C104 N103 0.3(9) . .
C102 C101 C104 N104 178.3(6) . .
C103 N102 C102 N101 -179.1(6) . .
C103 N102 C102 C101 -4.4(8) . .
C103 N103 C104 N104 179.5(7) . .
C103 N103 C104 C101 -2.3(10) . .
C104 N103 C103 N102 1.0(12) . .
C104 C101 C102 N101 178.8(5) . .
C104 C101 C102 N102 3.3(9) . .
C105 N105 C106 N107 179.0(6) . .
C105 N105 C106 C107 1.1(7) . .
C105 N106 C107 C106 0.8(7) . .
C105 N106 C107 C108 -178.1(7) . .
C106 N105 C105 N106 -0.6(7) . .
C106 N107 C109 N108 4.9(12) . .
C106 C107 C108 N108 4.4(10) . .
C106 C107 C108 N109 -171.0(7) . .
C107 N106 C105 N105 -0.1(7) . .
C108 N108 C109 N107 -0.9(14) . .
C109 N107 C106 N105 178.2(6) . .
C109 N107 C106 C107 -4.2(9) . .
C109 N108 C108 N109 171.6(8) . .
C109 N108 C108 C107 -4.0(12) . .
C110 N110 C112 C111 0.6(7) . .
C110 N110 C112 C113 -178.4(7) . .
C110 N111 C111 N112 179.9(6) . .
C110 N111 C111 C112 2.4(7) . .
C111 N111 C110 N110 -2.2(7) . .
C111 N112 C114 N113 2.7(11) . .
C111 C112 C113 N113 3.3(10) . .
C111 C112 C113 N114 -177.3(7) . .
C112 N110 C110 N111 1.1(7) . .
C113 N113 C114 N112 0.1(13) . .
C114 N112 C111 N111 -179.6(6) . .
C114 N112 C111 C112 -2.4(9) . .
C114 N113 C113 N114 177.4(7) . .
C114 N113 C113 C112 -3.2(11) . .
C115 N115 C117 N117 179.3(6) . .
C115 N115 C117 C116 0.0(6) . .
C115 N116 C116 C117 -0.2(6) . .
C115 N116 C116 C119 -177.3(6) . .
C116 N116 C115 N115 0.2(7) . .
C117 N115 C115 N116 -0.1(7) . .
C117 N117 C118 N118 3.8(10) . .
C117 C116 C119 N118 5.0(9) . .
C117 C116 C119 N119 -176.0(6) . .
C118 N117 C117 N115 178.2(6) . .
C118 N117 C117 C116 -2.6(8) . .
C118 N118 C119 N119 176.7(6) . .
C118 N118 C119 C116 -4.2(10) . .
C119 N118 C118 N117 -0.4(11) . .
C119 C116 C117 N115 177.8(5) . .
C119 C116 C117 N117 -1.5(9) . .
C120 N120 C122 C121 0.9(6) . .
C120 N120 C122 C123 178.8(7) . .
C120 N121 C121 N122 179.1(5) . .
C120 N121 C121 C122 -0.2(6) . .
C121 N121 C120 N120 0.8(7) . .
C121 N122 C124 N123 1.6(10) . .
C121 C122 C123 N123 2.2(9) . .
C121 C122 C123 N124 -178.7(6) . .
C122 N120 C120 N121 -1.1(7) . .
C123 N123 C124 N122 2.3(11) . .
C124 N122 C121 N121 177.1(6) . .
C124 N122 C121 C122 -3.7(9) . .
C124 N123 C123 N124 176.8(6) . .
C124 N123 C123 C122 -4.1(9) . .
C125 N129 C129 C126 1.4(7) . .
C125 N129 C129 C128 -176.2(7) . .
C125 N128 C126 N127 -178.1(6) . .
C125 N128 C126 C129 2.2(6) . .
C126 N127 C127 N126 3.8(11) . .
C126 N128 C125 N129 -1.4(7) . .
C127 N126 C128 N125 177.2(7) . .
C127 N126 C128 C129 -0.3(10) . .
C127 N127 C126 N128 -179.2(6) . .
C127 N127 C126 C129 0.5(9) . .
C128 N126 C127 N127 -3.9(12) . .
C129 N129 C125 N128 0.0(7) . .
C13 C14 C15 C16 -0.4(11) . .
C13 C14 C17 Zn3 127(5) . 1_565
C13 C14 C17 O3 -6.3(11) . .
C13 C14 C17 O4 172.3(7) . .
O24 Zn7 O29 Zn3 174.3(2) 1_554 .
O24 Zn7 N121 C120 42.9(5) 1_554 .
O24 Zn7 N121 C121 -123.0(5) 1_554 .
O24 Zn7 N127 C126 146.1(5) 1_554 .
O24 Zn7 N127 C127 -35.5(6) 1_554 .
C89 Zn7 O29 Zn3 174.9(2) 1_554 .
C89 Zn7 N121 C120 15.8(5) 1_554 .
C89 Zn7 N121 C121 -150.1(5) 1_554 .
C89 Zn7 N127 C126 171.2(5) 1_554 .
C89 Zn7 N127 C127 -10.4(6) 1_554 .
C89 C86 C87 C88 178.8(6) . .
C2S N1S C1S O1S 2.7(13) . .
C3S N1S C1S O1S 175.0(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 0.001 3767 1010 ' '
2 0.000 0.000 0.500 324 77 ' '
3 0.361 0.100 0.184 7 0 ' '
4 0.639 0.900 0.816 8 0 ' '
