#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:38:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180089 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/35/7053593.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_7053593
loop_
_publ_author_name
'Song, Xiaokai'
'Zou, Yang'
'Liu, Xinfang'
'Oh, Minhak'
'Lah, Myoung Soo'
_publ_section_title
;
 A two-fold interpenetrated (3,6)-connected metal--organic framework with
 rutile topology showing a large solvent cavity
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2396
_journal_paper_doi               10.1039/c0nj00272k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C126 H92 N14 O43 Zn8'
_chemical_formula_weight         3013.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.130(7)
_cell_length_b                   27.033(5)
_cell_length_c                   34.291(7)
_cell_measurement_reflns_used    313486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      1.01
_cell_volume                     31703(12)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            149700
_diffrn_reflns_theta_full        23.76
_diffrn_reflns_theta_max         23.76
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1626
_refine_ls_number_reflns         40052
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0846
_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)+(0.1688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2602
_reflns_number_gt                20269
_reflns_number_total             40052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00272k.txt
_cod_data_source_block           p9_24mo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        31704(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7053593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.400831(16) 0.46688(2) 0.196834(19) 0.0987(2) Uani 1 1 d .
Zn2 Zn 0.39514(2) 0.49824(3) 0.28309(2) 0.1156(3) Uani 1 1 d .
Zn3 Zn 0.31881(2) 0.48690(3) 0.20895(2) 0.1178(3) Uani 1 1 d .
Zn4 Zn 0.376513(18) 0.57632(3) 0.21028(2) 0.1060(2) Uani 1 1 d D
Zn5 Zn 0.872740(17) 0.49568(3) 0.13566(2) 0.1042(2) Uani 1 1 d .
Zn6 Zn 0.950150(19) 0.51122(3) 0.20908(2) 0.1277(3) Uani 1 1 d .
Zn7 Zn 0.866123(17) 0.53164(3) 0.22009(2) 0.1038(2) Uani 1 1 d .
Zn8 Zn 0.894248(18) 0.42285(3) 0.21162(2) 0.1040(2) Uani 1 1 d .
O1 O 0.44569(11) 0.43284(17) 0.23338(15) 0.1286(14) Uani 1 1 d .
O2 O 0.43637(13) 0.4509(2) 0.29415(16) 0.174(2) Uani 1 1 d .
O3 O 0.85121(14) 0.0681(2) 0.61446(12) 0.1402(16) Uani 1 1 d .
O4 O 0.87482(11) 0.12407(15) 0.66644(13) 0.1138(11) Uani 1 1 d .
O5 O 0.83824(12) 0.49387(19) 0.24935(14) 0.1283(14) Uani 1 1 d .
O6 O 0.85466(12) 0.41520(16) 0.23987(13) 0.1172(12) Uani 1 1 d .
O7 O 0.60976(13) 0.3605(2) 0.42703(16) 0.173(2) Uani 1 1 d .
O8 O 0.70634(13) 0.2205(2) 0.49756(18) 0.192(3) Uani 1 1 d .
O9 O 0.78082(16) 0.3090(3) 0.37992(19) 0.207(3) Uani 1 1 d .
O10 O 0.30539(12) 0.46945(17) 0.25754(14) 0.1301(13) Uani 1 1 d .
O11 O 0.36094(13) 0.47113(17) 0.31109(12) 0.1272(14) Uani 1 1 d .
O12 O 0.32080(13) 0.07935(18) 0.68756(13) 0.1363(16) Uani 1 1 d .
O13 O 0.36820(13) 0.07919(18) 0.65873(13) 0.1339(16) Uani 1 1 d .
O14 O -0.05926(14) 0.39630(18) 0.25312(13) 0.1321(15) Uani 1 1 d .
O15 O -0.03667(16) 0.4740(3) 0.26441(19) 0.194(2) Uani 1 1 d .
O16 O 0.28669(16) 0.3777(3) 0.46020(17) 0.186(2) Uani 1 1 d .
O17 O 0.19939(13) 0.2507(2) 0.55611(16) 0.184(3) Uani 1 1 d .
O18 O 0.09393(17) 0.2953(3) 0.4175(2) 0.250(4) Uani 1 1 d .
O19 O 0.28777(19) 0.5332(4) 0.1790(3) 0.346(7) Uani 1 1 d D
O20 O 0.32701(17) 0.5965(3) 0.17168(19) 0.229(3) Uani 1 1 d D
O21 O -0.10063(12) 0.52218(17) 0.09991(15) 0.1232(13) Uani 1 1 d .
O22 O -0.0586(3) 0.5527(3) 0.1567(2) 0.288(5) Uani 1 1 d .
O23 O -0.05611(15) 0.9242(2) -0.26201(15) 0.1555(19) Uani 1 1 d .
O24 O -0.10528(14) 0.92487(18) -0.23736(15) 0.1412(16) Uani 1 1 d .
O25 O 0.17702(11) 0.72528(16) 0.02739(12) 0.1173(12) Uani 1 1 d .
O26 O -0.01994(12) 0.6437(2) -0.03399(14) 0.1431(18) Uani 1 1 d .
O27 O 0.07552(12) 0.78055(19) -0.11411(14) 0.1543(18) Uani 1 1 d .
O28 O 0.42417(11) 0.50244(17) 0.16160(13) 0.1125(12) Uani 1 1 d .
O29 O 0.40968(10) 0.58000(15) 0.17272(13) 0.1128(12) Uani 1 1 d .
O30 O 0.82174(10) 0.56593(15) 0.17990(13) 0.1129(12) Uani 1 1 d .
O31 O 0.82534(11) 0.53506(18) 0.11994(13) 0.1243(14) Uani 1 1 d .
O32 O 0.4138(3) 0.9448(3) -0.1889(2) 0.253(4) Uani 1 1 d .
O33 O 0.4157(2) 0.8949(3) -0.2392(2) 0.267(5) Uani 1 1 d .
O34 O 0.48253(13) 0.69167(18) 0.03388(16) 0.1448(17) Uani 1 1 d .
O35 O 0.65150(11) 0.61882(17) -0.01018(13) 0.1240(13) Uani 1 1 d .
O36 O 0.54905(15) 0.7284(2) -0.11278(16) 0.166(2) Uani 1 1 d .
O1M O 0.37346(9) 0.50657(13) 0.22431(10) 0.0961(10) Uani 1 1 d .
O2M O 0.89368(8) 0.48961(13) 0.19408(9) 0.0926(10) Uani 1 1 d .
N1 N 0.60927(13) 0.3629(2) 0.36049(18) 0.143(2) Uani 1 1 d .
H1N H 0.6237 0.3560 0.3448 0.171 Uiso 1 1 calc R
N2 N 0.76577(14) 0.25440(19) 0.51862(15) 0.1205(16) Uani 1 1 d .
H2N H 0.7787 0.2815 0.5171 0.145 Uiso 1 1 calc R
N3 N 0.75322(14) 0.3809(2) 0.35934(17) 0.1374(19) Uani 1 1 d .
H3N H 0.7344 0.4007 0.3609 0.165 Uiso 1 1 calc R
N4 N 0.24591(16) 0.3775(2) 0.39559(19) 0.153(2) Uani 1 1 d .
H4N H 0.2219 0.3697 0.3807 0.183 Uiso 1 1 calc R
N5 N 0.25476(14) 0.2334(2) 0.53994(15) 0.1369(19) Uani 1 1 d .
H5N H 0.2666 0.2400 0.5218 0.164 Uiso 1 1 calc R
N6 N 0.10366(17) 0.3697(3) 0.3987(2) 0.176(3) Uani 1 1 d .
H6N H 0.1205 0.3943 0.4040 0.211 Uiso 1 1 calc R
N7 N 0.16296(14) 0.6468(2) 0.0381(2) 0.195(3) Uani 1 1 d .
H7N H 0.1443 0.6245 0.0298 0.234 Uiso 1 1 calc R
N8 N 0.01791(13) 0.6447(2) 0.03248(16) 0.1254(17) Uani 1 1 d .
H8N H 0.0408 0.6548 0.0488 0.151 Uiso 1 1 calc R
N9 N 0.01768(16) 0.7951(2) -0.10250(18) 0.162(2) Uani 1 1 d .
H9N H 0.0062 0.7911 -0.0837 0.195 Uiso 1 1 calc R
N10 N 0.50766(12) 0.6171(2) 0.05185(15) 0.1091(14) Uani 1 1 d .
H10N H 0.5247 0.5959 0.0480 0.131 Uiso 1 1 calc R
N11 N 0.65768(12) 0.63302(19) 0.05680(15) 0.1130(15) Uani 1 1 d .
H11N H 0.6455 0.6449 0.0732 0.136 Uiso 1 1 calc R
N12 N 0.5152(2) 0.7764(3) -0.08165(19) 0.174(3) Uani 1 1 d .
H12N H 0.5128 0.7825 -0.0574 0.209 Uiso 1 1 calc R
C1 C 0.4571(2) 0.4326(3) 0.2730(3) 0.144(3) Uani 1 1 d .
C2 C 0.49557(17) 0.4125(3) 0.2959(3) 0.133(2) Uani 1 1 d .
C3 C 0.5087(2) 0.4119(3) 0.3374(2) 0.173(4) Uani 1 1 d .
H3 H 0.4912 0.4219 0.3515 0.207 Uiso 1 1 calc R
C4 C 0.5445(2) 0.3985(3) 0.3597(2) 0.176(4) Uani 1 1 d .
H4 H 0.5527 0.4008 0.3889 0.211 Uiso 1 1 calc R
C5 C 0.57002(19) 0.3808(3) 0.3399(2) 0.140(2) Uani 1 1 d .
C6 C 0.55707(19) 0.3787(3) 0.2978(2) 0.162(3) Uani 1 1 d .
H6 H 0.5737 0.3667 0.2834 0.195 Uiso 1 1 calc R
C7 C 0.5196(2) 0.3943(3) 0.2763(2) 0.151(3) Uani 1 1 d .
H7 H 0.5106 0.3921 0.2471 0.181 Uiso 1 1 calc R
C8 C 0.62586(19) 0.3556(3) 0.4014(2) 0.142(3) Uani 1 1 d .
C9 C 0.66744(17) 0.3382(3) 0.4134(2) 0.131(2) Uani 1 1 d .
C10 C 0.67883(16) 0.3068(2) 0.44650(19) 0.1169(19) Uani 1 1 d .
H10 H 0.6610 0.2978 0.4604 0.140 Uiso 1 1 calc R
C11 C 0.71779(16) 0.2878(2) 0.45990(19) 0.119(2) Uani 1 1 d .
C12 C 0.74200(16) 0.2996(2) 0.4379(2) 0.1187(19) Uani 1 1 d .
H12 H 0.7676 0.2861 0.4455 0.142 Uiso 1 1 calc R
C13 C 0.72927(16) 0.3311(2) 0.40471(19) 0.1157(19) Uani 1 1 d D
C14 C 0.69262(16) 0.3509(2) 0.39254(19) 0.1166(19) Uani 1 1 d .
H14 H 0.6847 0.3732 0.3699 0.140 Uiso 1 1 calc R
C15 C 0.7288(2) 0.2521(3) 0.4931(2) 0.131(2) Uani 1 1 d .
C16 C 0.78625(17) 0.2193(3) 0.5472(2) 0.1132(19) Uani 1 1 d .
C17 C 0.77803(19) 0.1672(3) 0.5405(2) 0.135(2) Uani 1 1 d .
H17 H 0.7572 0.1564 0.5172 0.161 Uiso 1 1 calc R
C18 C 0.7995(2) 0.1346(3) 0.56683(19) 0.124(2) Uani 1 1 d .
H18 H 0.7935 0.1004 0.5625 0.149 Uiso 1 1 calc R
C19 C 0.83089(18) 0.1490(3) 0.6009(2) 0.123(2) Uani 1 1 d .
C20 C 0.83950(18) 0.1970(3) 0.60730(19) 0.121(2) Uani 1 1 d .
H20 H 0.8607 0.2066 0.6307 0.145 Uiso 1 1 calc R
C21 C 0.81856(18) 0.2326(3) 0.5810(2) 0.1220(19) Uani 1 1 d .
H21 H 0.8259 0.2664 0.5858 0.146 Uiso 1 1 calc R
C22 C 0.8534(2) 0.1105(3) 0.6294(2) 0.122(2) Uani 1 1 d .
C23 C 0.75686(17) 0.3409(3) 0.3805(2) 0.140(3) Uani 1 1 d D
C24 C 0.77489(19) 0.3983(4) 0.3336(2) 0.133(2) Uani 1 1 d .
C25 C 0.7914(2) 0.3621(3) 0.3138(2) 0.144(2) Uani 1 1 d .
H25 H 0.7885 0.3276 0.3172 0.172 Uiso 1 1 calc R
C26 C 0.81283(19) 0.3819(3) 0.2883(2) 0.132(2) Uani 1 1 d .
H26 H 0.8265 0.3591 0.2769 0.158 Uiso 1 1 calc R
C27 C 0.81483(18) 0.4278(3) 0.2799(2) 0.1054(18) Uani 1 1 d .
C28 C 0.7978(3) 0.4584(4) 0.2995(3) 0.164(3) Uani 1 1 d .
H28 H 0.8009 0.4927 0.2956 0.197 Uiso 1 1 calc R
C29 C 0.7756(3) 0.4463(3) 0.3255(3) 0.173(3) Uani 1 1 d .
H29 H 0.7623 0.4704 0.3363 0.208 Uiso 1 1 calc R
C30 C 0.83769(18) 0.4464(3) 0.25536(19) 0.1111(18) Uani 1 1 d .
C31 C 0.3257(2) 0.4594(2) 0.29528(19) 0.1103(18) Uani 1 1 d .
C32 C 0.30520(19) 0.4399(2) 0.32249(19) 0.1173(19) Uani 1 1 d .
C33 C 0.32310(19) 0.4342(3) 0.3636(2) 0.138(2) Uani 1 1 d .
H33 H 0.3496 0.4441 0.3751 0.166 Uiso 1 1 calc R
C34 C 0.3049(2) 0.4151(3) 0.3886(2) 0.140(2) Uani 1 1 d .
H34 H 0.3182 0.4134 0.4174 0.168 Uiso 1 1 calc R
C35 C 0.2676(2) 0.3983(3) 0.3730(2) 0.130(2) Uani 1 1 d .
C36 C 0.2494(2) 0.4005(3) 0.3308(2) 0.178(3) Uani 1 1 d .
H36 H 0.2240 0.3866 0.3192 0.213 Uiso 1 1 calc R
C37 C 0.2676(2) 0.4230(3) 0.3049(2) 0.158(3) Uani 1 1 d .
H37 H 0.2544 0.4264 0.2762 0.189 Uiso 1 1 calc R
C38 C 0.2542(2) 0.3673(3) 0.4348(3) 0.147(3) Uani 1 1 d .
C39 C 0.2240(2) 0.3454(3) 0.4511(2) 0.131(2) Uani 1 1 d .
C40 C 0.23539(19) 0.3151(3) 0.4841(2) 0.133(2) Uani 1 1 d .
H40 H 0.2625 0.3112 0.4987 0.159 Uiso 1 1 calc R
C41 C 0.20841(19) 0.2895(3) 0.4972(2) 0.141(3) Uani 1 1 d .
C42 C 0.16849(18) 0.2958(3) 0.4760(2) 0.161(3) Uani 1 1 d .
H42 H 0.1498 0.2785 0.4850 0.193 Uiso 1 1 calc R
C43 C 0.1561(2) 0.3259(3) 0.4431(2) 0.152(3) Uani 1 1 d .
C44 C 0.1834(2) 0.3494(3) 0.4281(2) 0.150(3) Uani 1 1 d .
H44 H 0.1750 0.3676 0.4031 0.180 Uiso 1 1 calc R
C45 C 0.2192(2) 0.2582(3) 0.5348(3) 0.163(3) Uani 1 1 d .
C46 C 0.27324(19) 0.1994(3) 0.5709(2) 0.146(3) Uani 1 1 d .
C47 C 0.2608(2) 0.1882(3) 0.6041(2) 0.142(2) Uani 1 1 d .
H47 H 0.2380 0.2035 0.6066 0.170 Uiso 1 1 calc R
C48 C 0.28207(19) 0.1538(3) 0.6343(2) 0.136(2) Uani 1 1 d .
H48 H 0.2744 0.1471 0.6578 0.163 Uiso 1 1 calc R
C49 C 0.31385(17) 0.1305(2) 0.6291(2) 0.120(2) Uani 1 1 d .
C50 C 0.3259(2) 0.1431(3) 0.5959(2) 0.145(3) Uani 1 1 d .
H50 H 0.3494 0.1293 0.5938 0.174 Uiso 1 1 calc R
C51 C 0.30542(18) 0.1738(3) 0.5670(2) 0.141(2) Uani 1 1 d .
H51 H 0.3128 0.1785 0.5430 0.169 Uiso 1 1 calc R
C52 C 0.3361(3) 0.0947(2) 0.6622(2) 0.127(2) Uani 1 1 d .
C53 C 0.1163(2) 0.3316(5) 0.4187(3) 0.190(4) Uani 1 1 d .
C54 C 0.0665(2) 0.3810(4) 0.3683(3) 0.164(3) Uani 1 1 d .
C55 C 0.0612(2) 0.4291(5) 0.3576(3) 0.223(5) Uani 1 1 d .
H55 H 0.0807 0.4526 0.3711 0.267 Uiso 1 1 calc R
C56 C 0.0267(3) 0.4450(4) 0.3263(3) 0.191(4) Uani 1 1 d .
H56 H 0.0218 0.4792 0.3203 0.229 Uiso 1 1 calc R
C57 C 0.0005(2) 0.4094(4) 0.3047(3) 0.148(3) Uani 1 1 d .
C58 C 0.00566(19) 0.3633(3) 0.3175(2) 0.149(3) Uani 1 1 d .
H58 H -0.0139 0.3395 0.3049 0.179 Uiso 1 1 calc R
C59 C 0.0394(2) 0.3484(3) 0.3492(3) 0.160(3) Uani 1 1 d .
H59 H 0.0428 0.3145 0.3570 0.192 Uiso 1 1 calc R
C60 C -0.0345(2) 0.4277(4) 0.2723(3) 0.160(3) Uani 1 1 d .
C61 C 0.2909(6) 0.5709(8) 0.1593(5) 0.373(11) Uiso 1 1 d D
C62 C 0.2607(2) 0.5923(5) 0.1257(4) 0.257(7) Uani 1 1 d D
C63 C 0.2267(3) 0.5624(4) 0.1126(4) 0.254(6) Uani 1 1 d D
H63 H 0.2253 0.5304 0.1235 0.305 Uiso 1 1 calc R
C64 C 0.1951(2) 0.5841(4) 0.0819(3) 0.226(5) Uani 1 1 d .
H64 H 0.1713 0.5661 0.0722 0.271 Uiso 1 1 calc R
C65 C 0.1965(2) 0.6298(4) 0.0651(3) 0.202(4) Uani 1 1 d .
C66 C 0.23182(19) 0.6576(4) 0.0795(3) 0.211(5) Uani 1 1 d .
H66 H 0.2341 0.6899 0.0696 0.253 Uiso 1 1 calc R
C67 C 0.26206(19) 0.6351(4) 0.1085(3) 0.245(6) Uani 1 1 d D
H67 H 0.2864 0.6521 0.1170 0.294 Uiso 1 1 calc R
C68 C 0.15322(16) 0.6908(3) 0.0219(2) 0.119(2) Uani 1 1 d .
C69 C 0.11112(16) 0.6973(2) -0.00303(18) 0.1107(18) Uani 1 1 d .
C70 C 0.08207(15) 0.6732(2) 0.00671(18) 0.1137(19) Uani 1 1 d .
H70 H 0.0884 0.6516 0.0298 0.136 Uiso 1 1 calc R
C71 C 0.04228(14) 0.6803(2) -0.01770(18) 0.1070(17) Uani 1 1 d .
C72 C 0.03396(16) 0.7124(2) -0.04933(18) 0.1102(18) Uani 1 1 d .
H72 H 0.0074 0.7170 -0.0655 0.132 Uiso 1 1 calc R
C73 C 0.06196(17) 0.7387(2) -0.05921(17) 0.1099(18) Uani 1 1 d .
C74 C 0.10151(16) 0.7313(2) -0.03552(18) 0.1168(19) Uani 1 1 d .
H74 H 0.1215 0.7494 -0.0416 0.140 Uiso 1 1 calc R
C75 C 0.0099(2) 0.6553(2) -0.0088(2) 0.123(2) Uani 1 1 d .
C76 C -0.0050(2) 0.6206(3) 0.0515(2) 0.131(2) Uani 1 1 d .
C77 C 0.0080(3) 0.6150(3) 0.0938(3) 0.193(3) Uiso 1 1 d .
H77 H 0.0344 0.6224 0.1091 0.232 Uiso 1 1 calc R
C78 C -0.0176(4) 0.5985(4) 0.1141(4) 0.222(4) Uiso 1 1 d .
H78 H -0.0126 0.6063 0.1423 0.266 Uiso 1 1 calc R
C79 C -0.0490(2) 0.5718(3) 0.0940(3) 0.149(3) Uani 1 1 d .
C80 C -0.0616(2) 0.5731(3) 0.0529(3) 0.136(2) Uani 1 1 d .
H80 H -0.0853 0.5569 0.0379 0.164 Uiso 1 1 calc R
C81 C -0.03946(19) 0.5991(3) 0.0316(2) 0.138(2) Uani 1 1 d .
H81 H -0.0494 0.6011 0.0024 0.165 Uiso 1 1 calc R
C82 C -0.0704(3) 0.5444(3) 0.1196(3) 0.171(3) Uani 1 1 d .
C83 C 0.05306(19) 0.7717(3) -0.0939(2) 0.136(2) Uani 1 1 d .
C84 C -0.0030(2) 0.8238(3) -0.1357(2) 0.161(3) Uani 1 1 d .
C85 C -0.0409(2) 0.8382(4) -0.1377(3) 0.205(5) Uani 1 1 d .
H85 H -0.0515 0.8286 -0.1168 0.246 Uiso 1 1 calc R
C86 C -0.0625(2) 0.8669(4) -0.1711(3) 0.194(4) Uani 1 1 d .
H86 H -0.0885 0.8760 -0.1732 0.233 Uiso 1 1 calc R
C87 C -0.0479(2) 0.8818(3) -0.2002(2) 0.145(3) Uani 1 1 d .
C88 C -0.0087(2) 0.8694(3) -0.1978(2) 0.173(3) Uani 1 1 d .
H88 H 0.0023 0.8820 -0.2174 0.208 Uiso 1 1 calc R
C89 C 0.0127(2) 0.8388(3) -0.1664(3) 0.191(4) Uani 1 1 d .
H89 H 0.0380 0.8279 -0.1656 0.229 Uiso 1 1 calc R
C90 C -0.0724(3) 0.9116(3) -0.2351(2) 0.136(2) Uani 1 1 d .
C91 C 0.42495(15) 0.5478(3) 0.15597(19) 0.1049(18) Uani 1 1 d .
C92 C 0.44751(16) 0.5682(3) 0.13003(19) 0.1075(17) Uani 1 1 d .
C93 C 0.46597(18) 0.5358(2) 0.1103(2) 0.1145(18) Uani 1 1 d .
H93 H 0.4648 0.5012 0.1142 0.137 Uiso 1 1 calc R
C94 C 0.48535(17) 0.5535(3) 0.08593(19) 0.1132(19) Uani 1 1 d .
H94 H 0.4989 0.5308 0.0742 0.136 Uiso 1 1 calc R
C95 C 0.48653(16) 0.6010(3) 0.0774(2) 0.1123(18) Uani 1 1 d .
C96 C 0.46860(19) 0.6344(3) 0.0951(2) 0.131(2) Uani 1 1 d .
H96 H 0.4692 0.6688 0.0898 0.157 Uiso 1 1 calc R
C97 C 0.4496(2) 0.6162(3) 0.1208(2) 0.134(2) Uani 1 1 d .
H97 H 0.4370 0.6393 0.1331 0.161 Uiso 1 1 calc R
C98 C 0.50522(18) 0.6601(3) 0.03281(19) 0.1163(19) Uani 1 1 d .
C99 C 0.53549(18) 0.6679(2) 0.01212(19) 0.1133(18) Uani 1 1 d .
C100 C 0.57257(17) 0.6485(2) 0.02536(17) 0.1104(17) Uani 1 1 d .
H100 H 0.5810 0.6285 0.0494 0.132 Uiso 1 1 calc R
C101 C 0.59849(16) 0.6592(2) 0.0021(2) 0.1098(18) Uani 1 1 d .
C102 C 0.58727(17) 0.6875(2) -0.03222(18) 0.1072(17) Uani 1 1 d .
H102 H 0.6044 0.6929 -0.0478 0.129 Uiso 1 1 calc R
C103 C 0.5511(2) 0.7081(2) -0.04401(18) 0.1139(18) Uani 1 1 d .
C104 C 0.52440(18) 0.6989(2) -0.0233(2) 0.1164(18) Uani 1 1 d .
H104 H 0.4990 0.7131 -0.0328 0.140 Uiso 1 1 calc R
C105 C 0.63829(18) 0.6356(2) 0.0160(2) 0.1142(19) Uani 1 1 d .
C106 C 0.69491(17) 0.6136(2) 0.07600(19) 0.1100(17) Uani 1 1 d .
C107 C 0.7136(2) 0.6264(3) 0.1169(2) 0.132(2) Uani 1 1 d .
H107 H 0.7009 0.6482 0.1302 0.159 Uiso 1 1 calc R
C108 C 0.75012(19) 0.6083(3) 0.1385(2) 0.125(2) Uani 1 1 d .
H108 H 0.7624 0.6169 0.1666 0.150 Uiso 1 1 calc R
C109 C 0.76807(16) 0.5782(2) 0.11900(18) 0.1054(17) Uani 1 1 d .
C110 C 0.75031(19) 0.5632(3) 0.07931(19) 0.147(3) Uani 1 1 d .
H110 H 0.7626 0.5398 0.0668 0.177 Uiso 1 1 calc R
C111 C 0.71292(18) 0.5833(3) 0.05693(19) 0.136(2) Uani 1 1 d .
H111 H 0.7009 0.5753 0.0287 0.163 Uiso 1 1 calc R
C112 C 0.80890(17) 0.5583(3) 0.1418(2) 0.1137(19) Uani 1 1 d .
C113 C 0.5393(2) 0.7375(3) -0.0835(2) 0.129(2) Uani 1 1 d .
C114 C 0.4941(3) 0.8072(4) -0.1139(3) 0.179(4) Uani 1 1 d .
C115 C 0.4742(4) 0.8453(4) -0.1015(3) 0.271(7) Uani 1 1 d .
H115 H 0.4733 0.8472 -0.0741 0.325 Uiso 1 1 calc R
C116 C 0.4560(4) 0.8799(5) -0.1304(4) 0.280(7) Uani 1 1 d .
H116 H 0.4489 0.9111 -0.1222 0.336 Uiso 1 1 calc R
C117 C 0.4477(4) 0.8684(5) -0.1741(3) 0.229(5) Uani 1 1 d .
C118 C 0.4691(3) 0.8326(4) -0.1845(3) 0.205(4) Uani 1 1 d .
H118 H 0.4689 0.8284 -0.2120 0.245 Uiso 1 1 calc R
C119 C 0.4918(2) 0.8018(4) -0.1521(3) 0.182(4) Uani 1 1 d .
H119 H 0.5062 0.7756 -0.1589 0.219 Uiso 1 1 calc R
C120 C 0.4234(4) 0.9045(6) -0.2032(4) 0.254(7) Uani 1 1 d .
O1L O 0.2508(4) 0.4592(5) 0.1840(4) 0.379(6) Uiso 1 1 d D
C1L C 0.2209(6) 0.4260(8) 0.1836(7) 0.400(11) Uiso 1 1 d D
O2L O 0.3360(4) 0.5799(5) 0.2595(4) 0.406(7) Uiso 1 1 d .
O3L O 0.3875(5) 0.6574(5) 0.2059(6) 0.500 Uiso 1 1 d D
O4L O 1.0092(2) 0.5330(3) 0.2216(2) 0.248(3) Uiso 1 1 d .
O5L O 0.9561(2) 0.4501(3) 0.1761(2) 0.223(3) Uiso 1 1 d DU
N5L N 0.9765(6) 0.4157(8) 0.1206(6) 0.580(14) Uiso 1 1 d DU
C13L C 0.9720(5) 0.4376(6) 0.1539(5) 0.456(13) Uiso 1 1 d DU
C14L C 0.9373(5) 0.3970(7) 0.0927(6) 0.375(9) Uiso 1 1 d DU
C15L C 0.9897(7) 0.4406(10) 0.0883(7) 0.500 Uiso 1 1 d DU
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
O1M Zn1 O13 113.67(17) . 4_565
O1M Zn1 O1 114.13(18) . .
O13 Zn1 O1 109.7(2) 4_565 .
O1M Zn1 O28 115.43(17) . .
O13 Zn1 O28 101.16(19) 4_565 .
O1 Zn1 O28 101.43(19) . .
O32 Zn2 O2 109.2(4) 4_576 .
O32 Zn2 O1M 114.1(3) 4_576 .
O2 Zn2 O1M 108.3(2) . .
O32 Zn2 O11 104.2(3) 4_576 .
O2 Zn2 O11 103.3(2) . .
O1M Zn2 O11 117.01(17) . .
O19 Zn3 O10 112.6(3) . .
O19 Zn3 O12 121.7(4) . 4_565
O10 Zn3 O12 98.63(19) . 4_565
O19 Zn3 O1M 111.2(3) . .
O10 Zn3 O1M 110.32(17) . .
O12 Zn3 O1M 101.30(17) 4_565 .
O19 Zn3 O1L 68.7(4) . .
O10 Zn3 O1L 74.0(3) . .
O12 Zn3 O1L 75.0(3) 4_565 .
O1M Zn3 O1L 174.9(3) . .
O20 Zn4 O1M 109.1(3) . .
O20 Zn4 O33 136.3(4) . 4_576
O1M Zn4 O33 104.0(3) . 4_576
O20 Zn4 O29 99.1(2) . .
O1M Zn4 O29 107.18(16) . .
O33 Zn4 O29 97.5(2) 4_576 .
O20 Zn4 O3L 79.8(5) . .
O1M Zn4 O3L 169.6(5) . .
O33 Zn4 O3L 65.7(5) 4_576 .
O29 Zn4 O3L 75.9(5) . .
O20 Zn4 O2L 80.9(4) . .
O1M Zn4 O2L 77.6(3) . .
O33 Zn4 O2L 79.1(4) 4_576 .
O29 Zn4 O2L 174.8(3) . .
O3L Zn4 O2L 99.0(5) . .
O2M Zn5 O21 126.22(18) . 1_655
O2M Zn5 O3 107.06(17) . 4_565
O21 Zn5 O3 108.4(2) 1_655 4_565
O2M Zn5 O31 110.80(17) . .
O21 Zn5 O31 101.34(18) 1_655 .
O3 Zn5 O31 99.9(2) 4_565 .
O2M Zn6 O5L 84.5(2) . .
O2M Zn6 O22 94.4(2) . 1_655
O5L Zn6 O22 88.4(3) . 1_655
O2M Zn6 O23 96.27(17) . 4_676
O5L Zn6 O23 175.4(2) . 4_676
O22 Zn6 O23 87.0(3) 1_655 4_676
O2M Zn6 O15 90.4(2) . 1_655
O5L Zn6 O15 94.5(3) . 1_655
O22 Zn6 O15 174.6(2) 1_655 1_655
O23 Zn6 O15 90.0(2) 4_676 1_655
O2M Zn6 O4L 177.0(2) . .
O5L Zn6 O4L 93.3(3) . .
O22 Zn6 O4L 83.5(3) 1_655 .
O23 Zn6 O4L 85.8(2) 4_676 .
O15 Zn6 O4L 91.8(3) 1_655 .
O24 Zn7 O2M 119.37(18) 4_676 .
O24 Zn7 O5 100.0(2) 4_676 .
O2M Zn7 O5 111.49(18) . .
O24 Zn7 O30 111.3(2) 4_676 .
O2M Zn7 O30 112.42(15) . .
O5 Zn7 O30 99.72(18) . .
O2M Zn8 O4 113.70(16) . 4_565
O2M Zn8 O14 119.87(18) . 1_655
O4 Zn8 O14 110.15(19) 4_565 1_655
O2M Zn8 O6 108.56(16) . .
O4 Zn8 O6 100.90(16) 4_565 .
O14 Zn8 O6 101.09(19) 1_655 .
C1 O1 Zn1 127.1(5) . .
C1 O2 Zn2 134.4(5) . .
C22 O3 Zn5 134.5(5) . 4_566
C22 O4 Zn8 122.6(4) . 4_566
C30 O5 Zn7 130.0(4) . .
C30 O6 Zn8 131.6(4) . .
C31 O10 Zn3 133.8(4) . .
C31 O11 Zn2 127.1(4) . .
C52 O12 Zn3 130.6(5) . 4_566
C52 O13 Zn1 122.0(4) . 4_566
C60 O14 Zn8 115.7(5) . 1_455
C60 O15 Zn6 130.7(6) . 1_455
C61 O19 Zn3 137.8(10) . .
C61 O20 Zn4 129.0(9) . .
C82 O21 Zn5 111.5(5) . 1_455
C82 O22 Zn6 135.3(7) . 1_455
C90 O23 Zn6 135.7(5) . 4_475
C90 O24 Zn7 120.5(5) . 4_475
C91 O28 Zn1 128.5(4) . .
C91 O29 Zn4 133.6(4) . .
C112 O30 Zn7 126.4(4) . .
C112 O31 Zn5 130.6(4) . .
C120 O32 Zn2 127.8(7) . 4_575
C120 O33 Zn4 131.8(7) . 4_575
Zn1 O1M Zn2 110.58(16) . .
Zn1 O1M Zn3 110.85(17) . .
Zn2 O1M Zn3 106.61(16) . .
Zn1 O1M Zn4 110.01(16) . .
Zn2 O1M Zn4 109.49(17) . .
Zn3 O1M Zn4 109.22(15) . .
Zn8 O2M Zn5 111.98(16) . .
Zn8 O2M Zn7 111.79(16) . .
Zn5 O2M Zn7 110.44(15) . .
Zn8 O2M Zn6 106.66(15) . .
Zn5 O2M Zn6 105.57(15) . .
Zn7 O2M Zn6 110.14(16) . .
C8 N1 C5 126.3(6) . .
C15 N2 C16 128.2(6) . .
C23 N3 C24 130.3(6) . .
C38 N4 C35 132.5(6) . .
C46 N5 C45 126.7(6) . .
C53 N6 C54 131.9(9) . .
C68 N7 C65 131.3(7) . .
C76 N8 C75 128.8(5) . .
C83 N9 C84 131.0(6) . .
C98 N10 C95 128.2(6) . .
C105 N11 C106 127.5(5) . .
C113 N12 C114 127.5(7) . .
O1 C1 O2 122.9(6) . .
O1 C1 C2 119.5(8) . .
O2 C1 C2 117.5(8) . .
C3 C2 C7 117.2(6) . .
C3 C2 C1 121.4(8) . .
C7 C2 C1 121.4(8) . .
C4 C3 C2 124.1(7) . .
C3 C4 C5 119.2(7) . .
C6 C5 C4 118.3(6) . .
C6 C5 N1 116.7(7) . .
C4 C5 N1 125.0(7) . .
C5 C6 C7 119.6(7) . .
C2 C7 C6 121.4(7) . .
O7 C8 N1 125.7(6) . .
O7 C8 C9 120.7(6) . .
N1 C8 C9 113.6(7) . .
C14 C9 C10 121.0(5) . .
C14 C9 C8 123.6(6) . .
C10 C9 C8 115.3(6) . .
C9 C10 C11 119.4(5) . .
C12 C11 C10 118.6(5) . .
C12 C11 C15 121.8(5) . .
C10 C11 C15 119.1(6) . .
C11 C12 C13 119.9(5) . .
C14 C13 C12 122.0(5) . .
C14 C13 C23 120.6(6) . .
C12 C13 C23 117.3(5) . .
C13 C14 C9 119.0(6) . .
O8 C15 N2 120.9(6) . .
O8 C15 C11 122.6(6) . .
N2 C15 C11 116.5(6) . .
N2 C16 C21 121.4(7) . .
N2 C16 C17 121.1(6) . .
C21 C16 C17 117.1(6) . .
C18 C17 C16 119.9(7) . .
C17 C18 C19 121.7(7) . .
C20 C19 C18 119.6(6) . .
C20 C19 C22 121.7(7) . .
C18 C19 C22 118.8(8) . .
C19 C20 C21 121.6(7) . .
C20 C21 C16 120.1(7) . .
O3 C22 O4 126.4(7) . .
O3 C22 C19 115.3(7) . .
O4 C22 C19 118.2(7) . .
O9 C23 N3 121.8(6) . .
O9 C23 C13 118.6(6) . .
N3 C23 C13 119.5(7) . .
C29 C24 C25 122.2(7) . .
C29 C24 N3 119.9(8) . .
C25 C24 N3 117.5(8) . .
C24 C25 C26 114.9(7) . .
C27 C26 C25 125.1(7) . .
C26 C27 C28 114.6(7) . .
C26 C27 C30 123.5(7) . .
C28 C27 C30 121.4(8) . .
C27 C28 C29 128.4(8) . .
C24 C29 C28 114.1(8) . .
O6 C30 O5 124.1(6) . .
O6 C30 C27 117.4(7) . .
O5 C30 C27 118.4(7) . .
O11 C31 O10 123.3(6) . .
O11 C31 C32 117.9(5) . .
O10 C31 C32 118.2(6) . .
C33 C32 C37 119.4(6) . .
C33 C32 C31 122.2(6) . .
C37 C32 C31 118.1(6) . .
C34 C33 C32 122.7(7) . .
C33 C34 C35 120.4(7) . .
C34 C35 C36 118.4(7) . .
C34 C35 N4 125.7(7) . .
C36 C35 N4 116.0(7) . .
C35 C36 C37 121.2(7) . .
C32 C37 C36 117.7(6) . .
O16 C38 N4 121.6(7) . .
O16 C38 C39 117.5(7) . .
N4 C38 C39 120.9(7) . .
C40 C39 C44 119.2(6) . .
C40 C39 C38 119.5(6) . .
C44 C39 C38 120.5(6) . .
C39 C40 C41 121.3(6) . .
C40 C41 C42 119.2(6) . .
C40 C41 C45 123.5(6) . .
C42 C41 C45 117.1(6) . .
C43 C42 C41 121.0(7) . .
C42 C43 C44 119.9(6) . .
C42 C43 C53 123.9(8) . .
C44 C43 C53 115.8(7) . .
C43 C44 C39 119.0(6) . .
O17 C45 N5 123.0(7) . .
O17 C45 C41 126.1(7) . .
N5 C45 C41 110.5(6) . .
C47 C46 C51 118.1(6) . .
C47 C46 N5 124.5(6) . .
C51 C46 N5 117.4(6) . .
C46 C47 C48 120.1(6) . .
C49 C48 C47 119.1(6) . .
C48 C49 C50 119.4(6) . .
C48 C49 C52 117.6(7) . .
C50 C49 C52 122.8(6) . .
C51 C50 C49 121.5(6) . .
C50 C51 C46 121.4(6) . .
O12 C52 O13 125.4(6) . .
O12 C52 C49 119.3(7) . .
O13 C52 C49 115.0(7) . .
N6 C53 O18 120.7(8) . .
N6 C53 C43 122.5(10) . .
O18 C53 C43 116.8(10) . .
C59 C54 C55 119.5(8) . .
C59 C54 N6 125.6(9) . .
C55 C54 N6 114.8(9) . .
C54 C55 C56 120.6(10) . .
C57 C56 C55 118.2(10) . .
C58 C57 C56 118.9(8) . .
C58 C57 C60 124.2(9) . .
C56 C57 C60 116.3(9) . .
C57 C58 C59 121.6(8) . .
C54 C59 C58 120.6(8) . .
O14 C60 O15 124.6(7) . .
O14 C60 C57 117.6(9) . .
O15 C60 C57 117.7(9) . .
O19 C61 O20 118.2(15) . .
O19 C61 C62 126.0(19) . .
O20 C61 C62 115.8(17) . .
C67 C62 C63 121.1(7) . .
C67 C62 C61 126.2(14) . .
C63 C62 C61 112.6(13) . .
C64 C63 C62 114.2(8) . .
C65 C64 C63 124.0(9) . .
N7 C65 C64 116.7(8) . .
N7 C65 C66 124.3(7) . .
C64 C65 C66 118.7(7) . .
C67 C66 C65 115.9(8) . .
C62 C67 C66 125.8(8) . .
O25 C68 N7 122.6(5) . .
O25 C68 C69 121.8(6) . .
N7 C68 C69 115.6(6) . .
C70 C69 C74 119.7(5) . .
C70 C69 C68 121.6(5) . .
C74 C69 C68 118.5(6) . .
C69 C70 C71 120.1(5) . .
C72 C71 C70 118.8(5) . .
C72 C71 C75 118.7(5) . .
C70 C71 C75 122.4(6) . .
C71 C72 C73 123.0(5) . .
C72 C73 C74 118.5(5) . .
C72 C73 C83 122.8(5) . .
C74 C73 C83 118.6(6) . .
C69 C74 C73 119.7(5) . .
O26 C75 N8 122.3(6) . .
O26 C75 C71 124.6(6) . .
N8 C75 C71 113.1(6) . .
C81 C76 N8 124.5(6) . .
C81 C76 C77 115.6(8) . .
N8 C76 C77 119.8(7) . .
C76 C77 C78 120.1(10) . .
C79 C78 C77 120.4(11) . .
C78 C79 C80 118.2(9) . .
C78 C79 C82 118.0(9) . .
C80 C79 C82 123.6(8) . .
C79 C80 C81 119.8(7) . .
C76 C81 C80 122.2(7) . .
O22 C82 O21 127.3(9) . .
O22 C82 C79 115.7(9) . .
O21 C82 C79 116.2(8) . .
O27 C83 N9 121.3(6) . .
O27 C83 C73 124.5(6) . .
N9 C83 C73 114.1(6) . .
N9 C84 C85 117.2(7) . .
N9 C84 C89 122.4(6) . .
C85 C84 C89 120.5(6) . .
C86 C85 C84 118.3(7) . .
C87 C86 C85 122.0(7) . .
C86 C87 C88 120.6(6) . .
C86 C87 C90 119.5(7) . .
C88 C87 C90 119.9(7) . .
C89 C88 C87 118.9(7) . .
C88 C89 C84 119.5(7) . .
O24 C90 O23 122.5(8) . .
O24 C90 C87 121.9(7) . .
O23 C90 C87 115.5(8) . .
O28 C91 O29 125.0(6) . .
O28 C91 C92 120.1(7) . .
O29 C91 C92 114.7(7) . .
C97 C92 C93 114.8(6) . .
C97 C92 C91 125.5(7) . .
C93 C92 C91 119.6(7) . .
C94 C93 C92 120.3(6) . .
C95 C94 C93 123.1(6) . .
C94 C95 C96 119.5(6) . .
C94 C95 N10 120.2(7) . .
C96 C95 N10 120.2(7) . .
C95 C96 C97 117.1(7) . .
C92 C97 C96 125.1(7) . .
O34 C98 N10 123.5(6) . .
O34 C98 C99 121.8(7) . .
N10 C98 C99 114.6(6) . .
C100 C99 C104 118.9(6) . .
C100 C99 C98 124.9(6) . .
C104 C99 C98 116.1(6) . .
C99 C100 C101 118.7(5) . .
C102 C101 C100 121.9(5) . .
C102 C101 C105 120.2(6) . .
C100 C101 C105 117.8(6) . .
C101 C102 C103 118.8(6) . .
C102 C103 C104 122.3(6) . .
C102 C103 C113 116.8(6) . .
C104 C103 C113 120.6(6) . .
C103 C104 C99 119.3(6) . .
O35 C105 N11 122.9(6) . .
O35 C105 C101 118.7(6) . .
N11 C105 C101 118.4(6) . .
C111 C106 C107 119.4(6) . .
C111 C106 N11 123.0(6) . .
C107 C106 N11 117.6(6) . .
C108 C107 C106 121.5(6) . .
C109 C108 C107 118.6(6) . .
C108 C109 C110 121.9(6) . .
C108 C109 C112 120.0(6) . .
C110 C109 C112 118.1(6) . .
C109 C110 C111 118.8(6) . .
C106 C111 C110 119.6(6) . .
O30 C112 O31 127.8(6) . .
O30 C112 C109 116.5(7) . .
O31 C112 C109 115.7(6) . .
O36 C113 N12 123.9(7) . .
O36 C113 C103 124.8(7) . .
N12 C113 C103 111.2(7) . .
C119 C114 N12 125.0(9) . .
C119 C114 C115 121.3(8) . .
N12 C114 C115 113.7(9) . .
C116 C115 C114 117.2(10) . .
C115 C116 C117 119.3(10) . .
C118 C117 C116 118.3(10) . .
C118 C117 C120 124.1(9) . .
C116 C117 C120 115.9(11) . .
C117 C118 C119 116.6(9) . .
C114 C119 C118 123.9(9) . .
O33 C120 O32 124.9(10) . .
O33 C120 C117 116.4(12) . .
O32 C120 C117 118.6(12) . .
C1L O1L Zn3 152.3(14) . .
C13L O5L Zn6 140.3(12) . .
C13L N5L C15L 125.9(18) . .
C13L N5L C14L 109.8(18) . .
C15L N5L C14L 97.9(16) . .
O5L C13L N5L 157(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1M 1.902(3) .
Zn1 O13 1.912(4) 4_565
Zn1 O1 1.932(4) .
Zn1 O28 1.937(4) .
Zn2 O32 1.824(7) 4_576
Zn2 O2 1.906(5) .
Zn2 O1M 1.926(3) .
Zn2 O11 1.937(4) .
Zn3 O19 1.771(7) .
Zn3 O10 1.938(4) .
Zn3 O12 1.945(5) 4_565
Zn3 O1M 1.946(3) .
Zn3 O1L 2.446(15) .
Zn4 O20 1.929(5) .
Zn4 O1M 1.958(4) .
Zn4 O33 2.007(6) 4_576
Zn4 O29 2.025(4) .
Zn4 O3L 2.242(13) .
Zn4 O2L 2.567(14) .
Zn5 O2M 1.907(3) .
Zn5 O21 1.924(4) 1_655
Zn5 O3 1.935(5) 4_565
Zn5 O31 1.940(4) .
Zn6 O2M 2.023(3) .
Zn6 O5L 2.053(8) .
Zn6 O22 2.055(8) 1_655
Zn6 O23 2.056(6) 4_676
Zn6 O15 2.064(7) 1_655
Zn6 O4L 2.121(8) .
Zn7 O24 1.899(5) 4_676
Zn7 O2M 1.910(3) .
Zn7 O5 1.928(5) .
Zn7 O30 1.976(4) .
Zn8 O2M 1.900(3) .
Zn8 O4 1.950(4) 4_565
Zn8 O14 1.955(4) 1_655
Zn8 O6 1.980(4) .
O1 C1 1.288(9) .
O2 C1 1.295(9) .
O3 C22 1.248(7) .
O3 Zn5 1.935(5) 4_566
O4 C22 1.309(7) .
O4 Zn8 1.950(4) 4_566
O5 C30 1.301(8) .
O6 C30 1.257(7) .
O7 C8 1.208(7) .
O8 C15 1.222(7) .
O9 C23 1.228(8) .
O10 C31 1.295(7) .
O11 C31 1.252(7) .
O12 C52 1.244(8) .
O12 Zn3 1.945(5) 4_566
O13 C52 1.274(8) .
O13 Zn1 1.912(4) 4_566
O14 C60 1.253(10) .
O14 Zn8 1.955(4) 1_455
O15 C60 1.278(9) .
O15 Zn6 2.064(7) 1_455
O16 C38 1.248(8) .
O17 C45 1.192(8) .
O18 C53 1.264(11) .
O19 C61 1.25(2) .
O20 C61 1.42(2) .
O21 C82 1.237(10) .
O21 Zn5 1.924(4) 1_455
O22 C82 1.225(9) .
O22 Zn6 2.055(8) 1_455
O23 C90 1.289(8) .
O23 Zn6 2.056(6) 4_475
O24 C90 1.220(8) .
O24 Zn7 1.899(5) 4_475
O25 C68 1.240(6) .
O26 C75 1.186(7) .
O27 C83 1.248(7) .
O28 C91 1.243(7) .
O29 C91 1.264(7) .
O30 C112 1.256(7) .
O31 C112 1.262(7) .
O32 C120 1.288(13) .
O32 Zn2 1.824(7) 4_575
O33 C120 1.203(13) .
O33 Zn4 2.007(6) 4_575
O34 C98 1.193(7) .
O35 C105 1.233(7) .
O36 C113 1.194(8) .
N1 C8 1.350(8) .
N1 C5 1.449(7) .
N2 C15 1.340(7) .
N2 C16 1.393(7) .
N3 C23 1.284(7) .
N3 C24 1.434(8) .
N4 C38 1.307(8) .
N4 C35 1.387(8) .
N5 C46 1.402(7) .
N5 C45 1.410(8) .
N6 C53 1.239(11) .
N6 C54 1.443(9) .
N7 C68 1.312(7) .
N7 C65 1.349(8) .
N8 C76 1.373(8) .
N8 C75 1.379(7) .
N9 C83 1.370(7) .
N9 C84 1.382(7) .
N10 C98 1.322(7) .
N10 C95 1.404(7) .
N11 C105 1.349(7) .
N11 C106 1.395(7) .
N12 C113 1.379(8) .
N12 C114 1.397(9) .
C1 C2 1.464(9) .
C2 C3 1.345(9) .
C2 C7 1.351(9) .
C3 C4 1.323(8) .
C4 C5 1.394(9) .
C5 C6 1.367(9) .
C6 C7 1.381(8) .
C8 C9 1.500(8) .
C9 C14 1.369(8) .
C9 C10 1.371(8) .
C10 C11 1.428(7) .
C11 C12 1.364(7) .
C11 C15 1.447(8) .
C12 C13 1.376(7) .
C13 C14 1.363(7) .
C13 C23 1.512(8) .
C16 C21 1.401(8) .
C16 C17 1.443(9) .
C17 C18 1.320(8) .
C18 C19 1.395(9) .
C19 C20 1.334(9) .
C19 C22 1.479(9) .
C20 C21 1.367(8) .
C24 C29 1.331(10) .
C24 C25 1.425(9) .
C25 C26 1.446(9) .
C26 C27 1.281(8) .
C27 C28 1.337(10) .
C27 C30 1.446(9) .
C28 C29 1.416(10) .
C31 C32 1.464(8) .
C32 C33 1.356(8) .
C32 C37 1.375(8) .
C33 C34 1.340(8) .
C34 C35 1.358(9) .
C35 C36 1.383(9) .
C36 C37 1.404(9) .
C38 C39 1.499(9) .
C39 C40 1.351(8) .
C39 C44 1.428(8) .
C40 C41 1.381(8) .
C41 C42 1.401(8) .
C41 C45 1.488(9) .
C42 C43 1.346(9) .
C43 C44 1.400(9) .
C43 C53 1.422(10) .
C46 C47 1.383(8) .
C46 C51 1.397(8) .
C47 C48 1.418(8) .
C48 C49 1.370(8) .
C49 C50 1.387(8) .
C49 C52 1.510(8) .
C50 C51 1.320(8) .
C54 C59 1.323(11) .
C54 C55 1.347(12) .
C55 C56 1.425(10) .
C56 C57 1.384(11) .
C57 C58 1.314(9) .
C57 C60 1.475(10) .
C58 C59 1.407(9) .
C61 C62 1.429(16) .
C62 C67 1.309(11) .
C62 C63 1.417(13) .
C63 C64 1.407(10) .
C64 C65 1.368(10) .
C65 C66 1.425(10) .
C66 C67 1.360(9) .
C68 C69 1.496(7) .
C69 C70 1.365(7) .
C69 C74 1.399(7) .
C70 C71 1.425(7) .
C71 C72 1.345(7) .
C71 C75 1.467(8) .
C72 C73 1.365(7) .
C73 C74 1.412(7) .
C73 C83 1.438(8) .
C76 C81 1.343(8) .
C76 C77 1.381(10) .
C77 C78 1.397(12) .
C78 C79 1.334(12) .
C79 C80 1.336(9) .
C79 C82 1.534(11) .
C80 C81 1.430(8) .
C84 C85 1.401(9) .
C84 C89 1.410(9) .
C85 C86 1.396(9) .
C86 C87 1.334(9) .
C87 C88 1.429(9) .
C87 C90 1.478(10) .
C88 C89 1.379(8) .
C91 C92 1.492(8) .
C92 C97 1.342(8) .
C92 C93 1.400(8) .
C93 C94 1.340(8) .
C94 C95 1.319(8) .
C95 C96 1.362(8) .
C96 C97 1.373(9) .
C98 C99 1.498(8) .
C99 C100 1.373(7) .
C99 C104 1.422(8) .
C100 C101 1.441(7) .
C101 C102 1.352(7) .
C101 C105 1.503(8) .
C102 C103 1.356(8) .
C103 C104 1.392(8) .
C103 C113 1.508(9) .
C106 C111 1.340(8) .
C106 C107 1.389(8) .
C107 C108 1.380(8) .
C108 C109 1.346(8) .
C109 C110 1.366(8) .
C109 C112 1.527(8) .
C110 C111 1.429(8) .
C114 C119 1.294(10) .
C114 C115 1.399(11) .
C115 C116 1.367(12) .
C116 C117 1.462(14) .
C117 C118 1.356(11) .
C117 C120 1.469(13) .
C118 C119 1.419(10) .
O1L C1L 1.398(15) .
O5L C13L 1.142(15) .
N5L C13L 1.342(16) .
N5L C15L 1.498(16) .
N5L C14L 1.518(17) .
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 -0.003 -0.001 -0.006 22562 5222 ' '
