#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:42:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548346.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_1548346
loop_
_publ_author_name
'Yang, Linlin'
'Jing, Xu'
'An, Bowen'
'He, Cheng'
'Yang, Yang'
'Duan, Chunying'
_publ_section_title
;
 Binding of anions in triply interlocked coordination catenanes and
 dynamic allostery for dehalogenation reactions.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1050
_journal_page_last               1057
_journal_paper_doi               10.1039/c7sc04070a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C204 H158 B8 F32 N40 O7 Zn4'
_chemical_formula_weight         4237.66
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3046(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.6161(17)
_cell_length_b                   31.7486(11)
_cell_length_c                   56.289(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.19
_cell_volume                     79279(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_sigmaI/netI    0.5911
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            809100
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2723
_refine_ls_number_reflns         69557
_refine_ls_number_restraints     5232
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.3793
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(9.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0010P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2895
_reflns_number_gt                6350
_reflns_number_total             69557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc04070a2.cif
_cod_data_source_block           10s5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548346--1548347.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1548346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.045684(18) 0.24493(3) 0.361004(14) 0.1290(3) Uani 1 1 d . . .
Zn2 Zn -0.30503(2) 0.13979(3) 0.063641(18) 0.1580(4) Uani 1 1 d . B .
Zn3 Zn 0.09638(2) 0.00765(3) 0.060786(19) 0.1698(4) Uani 1 1 d . C .
Zn4 Zn -0.02718(3) 0.58525(3) 0.05491(2) 0.1985(5) Uani 1 1 d . . .
N1 N 0.06737(11) 0.19068(15) 0.38236(9) 0.1250(18) Uani 1 1 d U . .
C1 C 0.06285(15) 0.17367(19) 0.40248(12) 0.133(2) Uani 1 1 d U . .
H1A H 0.0486 0.1866 0.4083 0.159 Uiso 1 1 calc R . .
C2 C 0.07817(15) 0.1375(2) 0.41542(12) 0.140(2) Uani 1 1 d U . .
H2A H 0.0729 0.1255 0.4287 0.167 Uiso 1 1 calc R . .
C3 C 0.10023(15) 0.1199(2) 0.40898(12) 0.139(2) Uani 1 1 d U . .
H3A H 0.1120 0.0969 0.4181 0.166 Uiso 1 1 calc R . .
C4 C 0.10451(14) 0.1376(2) 0.38831(11) 0.125(2) Uani 1 1 d U . .
H4A H 0.1193 0.1258 0.3826 0.150 Uiso 1 1 calc R . .
C5 C 0.08874(14) 0.1710(2) 0.37582(11) 0.119(2) Uani 1 1 d U . .
N2 N 0.07200(11) 0.22037(15) 0.34064(9) 0.1265(18) Uani 1 1 d U . .
C6 C 0.09154(13) 0.19036(19) 0.35255(11) 0.114(2) Uani 1 1 d U . .
C7 C 0.11384(14) 0.17797(19) 0.34380(11) 0.126(2) Uani 1 1 d U . .
H7A H 0.1281 0.1573 0.3529 0.151 Uiso 1 1 calc R . .
C8 C 0.11553(15) 0.1954(2) 0.32188(11) 0.131(2) Uani 1 1 d U . .
H8A H 0.1308 0.1859 0.3160 0.157 Uiso 1 1 calc R . .
C9 C 0.09588(14) 0.2261(2) 0.30835(11) 0.120(2) Uani 1 1 d U . .
C10 C 0.07391(14) 0.2362(2) 0.31875(11) 0.129(2) Uani 1 1 d U . .
H10A H 0.0589 0.2560 0.3096 0.155 Uiso 1 1 calc R . .
N3 N 0.11136(11) 0.23223(16) 0.27407(8) 0.1302(18) Uani 1 1 d U . .
C11 C 0.09407(13) 0.2429(2) 0.28537(10) 0.115(2) Uani 1 1 d U . .
H11A H 0.0791 0.2635 0.2777 0.139 Uiso 1 1 calc R . .
C12 C 0.10715(14) 0.2498(2) 0.24949(11) 0.134(2) Uani 1 1 d U . .
C13 C 0.07860(14) 0.2523(2) 0.23125(11) 0.136(2) Uani 1 1 d U . .
H13A H 0.0620 0.2422 0.2351 0.163 Uiso 1 1 calc R . .
C14 C 0.07350(14) 0.2693(2) 0.20725(11) 0.133(2) Uani 1 1 d U . .
H14A H 0.0536 0.2699 0.1949 0.160 Uiso 1 1 calc R . .
C15 C 0.09615(15) 0.2848(2) 0.20144(12) 0.136(2) Uani 1 1 d U . .
C16 C 0.12671(16) 0.2804(2) 0.22050(13) 0.157(2) Uani 1 1 d U . .
H16A H 0.1436 0.2892 0.2166 0.189 Uiso 1 1 calc R . .
C17 C 0.13084(15) 0.2638(2) 0.24361(12) 0.149(2) Uani 1 1 d U . .
H17A H 0.1507 0.2618 0.2560 0.179 Uiso 1 1 calc R . .
N4 N -0.0243(2) 0.6413(2) 0.07681(11) 0.173(3) Uiso 0.50 1 d PDU A 1
C18 C -0.0358(3) 0.6774(2) 0.06363(14) 0.175(3) Uiso 0.50 1 d PDU A 1
H18A H -0.0446 0.6786 0.0455 0.210 Uiso 0.50 1 calc PR A 1
C19 C -0.0335(3) 0.7114(3) 0.07884(11) 0.178(3) Uiso 0.50 1 d PDU A 1
H19A H -0.0404 0.7374 0.0705 0.214 Uiso 0.50 1 calc PR A 1
C21 C -0.0111(3) 0.67453(19) 0.11525(15) 0.181(3) Uiso 0.50 1 d PDU A 1
H21A H -0.0032 0.6731 0.1333 0.218 Uiso 0.50 1 calc PR A 1
C20 C -0.0225(3) 0.7123(2) 0.10462(13) 0.176(3) Uiso 0.50 1 d PDU A 1
H20A H -0.0227 0.7367 0.1143 0.212 Uiso 0.50 1 calc PR A 1
C22 C -0.0099(3) 0.6387(3) 0.10241(13) 0.173(3) Uiso 0.50 1 d PDU A 1
N4' N -0.0386(2) 0.6413(2) 0.07539(11) 0.187(3) Uiso 0.50 1 d PDU A 2
C18' C -0.0541(3) 0.6780(2) 0.06707(15) 0.190(3) Uiso 0.50 1 d PDU A 2
H18B H -0.0664 0.6799 0.0495 0.228 Uiso 0.50 1 calc PR A 2
C19' C -0.0532(3) 0.7120(3) 0.08202(11) 0.191(4) Uiso 0.50 1 d PDU A 2
H19B H -0.0592 0.7394 0.0753 0.229 Uiso 0.50 1 calc PR A 2
C20' C -0.0429(3) 0.7032(2) 0.10747(13) 0.188(4) Uiso 0.50 1 d PDU A 2
H20B H -0.0448 0.7247 0.1185 0.226 Uiso 0.50 1 calc PR A 2
C21' C -0.0301(2) 0.6662(2) 0.11838(14) 0.187(3) Uiso 0.50 1 d PDU A 2
H21B H -0.0241 0.6606 0.1361 0.224 Uiso 0.50 1 calc PR A 2
C22' C -0.0267(3) 0.6380(3) 0.10129(12) 0.177(3) Uiso 0.50 1 d PDU A 2
N5 N -0.0117(2) 0.56857(19) 0.09598(12) 0.164(3) Uiso 0.50 1 d PDU A 2
C23 C -0.0142(3) 0.5952(3) 0.11416(11) 0.170(3) Uiso 0.50 1 d PDU A 2
C24 C -0.0053(3) 0.5841(2) 0.13937(13) 0.163(3) Uiso 0.50 1 d PDU A 2
H24A H -0.0056 0.6038 0.1520 0.196 Uiso 0.50 1 calc PR A 2
C25 C 0.0039(2) 0.5435(2) 0.14549(14) 0.158(3) Uiso 0.50 1 d PDU A 2
H25A H 0.0068 0.5338 0.1622 0.190 Uiso 0.50 1 calc PR A 2
C26 C 0.0092(3) 0.5162(3) 0.12881(11) 0.157(3) Uiso 0.50 1 d PDU A 2
C27 C 0.0008(3) 0.5304(2) 0.10432(13) 0.156(3) Uiso 0.50 1 d PDU A 2
H27A H 0.0040 0.5121 0.0922 0.188 Uiso 0.50 1 calc PR A 2
N5' N -0.0007(2) 0.56568(18) 0.09419(13) 0.161(3) Uiso 0.50 1 d PDU A 1
C23' C 0.0005(3) 0.5963(3) 0.11139(11) 0.171(3) Uiso 0.50 1 d PDU A 1
C24' C 0.0125(3) 0.5891(2) 0.13716(13) 0.171(3) Uiso 0.50 1 d PDU A 1
H24B H 0.0136 0.6107 0.1491 0.205 Uiso 0.50 1 calc PR A 1
C25' C 0.0228(3) 0.5492(2) 0.14483(14) 0.166(3) Uiso 0.50 1 d PDU A 1
H25B H 0.0328 0.5439 0.1625 0.199 Uiso 0.50 1 calc PR A 1
C26' C 0.0193(3) 0.5166(2) 0.12805(11) 0.153(3) Uiso 0.50 1 d PDU A 1
C27' C 0.0107(3) 0.5273(2) 0.10302(13) 0.161(3) Uiso 0.50 1 d PDU A 1
H27B H 0.0128 0.5071 0.0913 0.193 Uiso 0.50 1 calc PR A 1
N6 N 0.03632(13) 0.46018(17) 0.15825(11) 0.171(2) Uani 1 1 d U A .
C28 C 0.02782(14) 0.47607(19) 0.13709(13) 0.165(2) Uani 1 1 d U . .
H28A H 0.0329 0.4616 0.1242 0.198 Uiso 1 1 d R A .
C29 C 0.04662(16) 0.4230(2) 0.16239(13) 0.152(2) Uani 1 1 d U . .
C30 C 0.07159(17) 0.4114(2) 0.18394(14) 0.170(3) Uani 1 1 d U A .
H30A H 0.0788 0.4328 0.1965 0.203 Uiso 1 1 calc R . .
C31 C 0.08664(17) 0.3759(2) 0.18961(13) 0.164(2) Uani 1 1 d U . .
H31A H 0.1036 0.3729 0.2050 0.197 Uiso 1 1 calc R A .
C32 C 0.07695(15) 0.3426(2) 0.17220(12) 0.140(2) Uani 1 1 d U A .
C33 C 0.05035(15) 0.3506(2) 0.15053(12) 0.156(2) Uani 1 1 d U . .
H33A H 0.0420 0.3283 0.1388 0.187 Uiso 1 1 calc R A .
C34 C 0.03692(16) 0.3875(2) 0.14606(13) 0.158(2) Uani 1 1 d U A .
H34A H 0.0196 0.3906 0.1309 0.189 Uiso 1 1 calc R . .
N7 N 0.10540(14) 0.0166(2) 0.02768(12) 0.188(2) Uani 1 1 d U . .
C35 C 0.10424(18) -0.0122(3) 0.00993(15) 0.194(3) Uani 1 1 d U . .
H35A H 0.0993 -0.0400 0.0132 0.233 Uiso 1 1 calc R . .
C36 C 0.1091(2) -0.0070(3) -0.01166(17) 0.211(3) Uani 1 1 d U . .
H36A H 0.1109 -0.0303 -0.0216 0.253 Uiso 1 1 calc R . .
C37 C 0.1114(2) 0.0338(3) -0.01904(17) 0.218(3) Uani 1 1 d U . .
H37A H 0.1125 0.0396 -0.0353 0.262 Uiso 1 1 calc R . .
C38 C 0.11219(19) 0.0685(3) -0.00127(17) 0.213(3) Uani 1 1 d U . .
H38A H 0.1146 0.0970 -0.0053 0.256 Uiso 1 1 calc R . .
C39 C 0.1091(2) 0.0574(3) 0.02199(17) 0.198(2) Uani 1 1 d U . .
N8 N 0.10129(14) 0.0740(2) 0.05948(12) 0.181(2) Uani 1 1 d U . .
C40 C 0.10987(19) 0.0878(3) 0.04083(17) 0.189(3) Uani 1 1 d U . .
C41 C 0.11754(18) 0.1291(3) 0.03902(15) 0.191(3) Uani 1 1 d U . .
H41A H 0.1236 0.1378 0.0255 0.229 Uiso 1 1 calc R . .
C42 C 0.11628(17) 0.1596(3) 0.05805(15) 0.191(3) Uani 1 1 d U . .
H42A H 0.1213 0.1883 0.0571 0.229 Uiso 1 1 calc R . .
C43 C 0.10709(17) 0.1448(3) 0.07854(15) 0.176(3) Uani 1 1 d U . .
C44 C 0.09995(17) 0.1023(2) 0.07752(15) 0.174(3) Uani 1 1 d U . .
H44A H 0.0935 0.0917 0.0905 0.208 Uiso 1 1 calc R . .
N9 N 0.11320(13) 0.21083(18) 0.10002(11) 0.161(2) Uani 1 1 d U . .
C45 C 0.10547(16) 0.1729(2) 0.09782(14) 0.161(2) Uani 1 1 d U . .
H45A H 0.0979 0.1618 0.1100 0.193 Uiso 1 1 calc R . .
C46 C 0.10906(15) 0.2322(2) 0.12054(13) 0.151(2) Uani 1 1 d U . .
C47 C 0.10286(15) 0.2758(2) 0.11790(13) 0.155(2) Uani 1 1 d U . .
H47A H 0.1014 0.2895 0.1025 0.186 Uiso 1 1 calc R . .
C48 C 0.09899(14) 0.2978(2) 0.13641(12) 0.140(2) Uani 1 1 d U . .
H48A H 0.0960 0.3274 0.1343 0.168 Uiso 1 1 calc R . .
C49 C 0.09914(15) 0.2794(2) 0.15860(12) 0.136(2) Uani 1 1 d U A .
C50 C 0.10493(14) 0.2383(2) 0.16153(12) 0.142(2) Uani 1 1 d U . .
H50A H 0.1054 0.2245 0.1767 0.171 Uiso 1 1 calc R . .
C51 C 0.11000(15) 0.2165(2) 0.14338(13) 0.150(2) Uani 1 1 d U . .
H51A H 0.1147 0.1874 0.1466 0.180 Uiso 1 1 calc R . .
N10 N 0.09273(12) 0.30286(18) 0.17722(10) 0.1402(18) Uani 1 1 d U . .
N11 N 0.07953(11) 0.28842(16) 0.38314(9) 0.1259(17) Uani 1 1 d U . .
C52 C 0.10325(14) 0.2757(2) 0.40353(11) 0.135(2) Uani 1 1 d U . .
H52A H 0.1059 0.2470 0.4088 0.162 Uiso 1 1 calc R . .
C53 C 0.12422(14) 0.3076(2) 0.41687(11) 0.127(2) Uani 1 1 d U . .
H53A H 0.1423 0.2996 0.4303 0.152 Uiso 1 1 calc R . .
C54 C 0.11903(13) 0.3497(2) 0.41087(11) 0.125(2) Uani 1 1 d U . .
H54A H 0.1326 0.3707 0.4205 0.150 Uiso 1 1 calc R . .
C55 C 0.09329(13) 0.3604(2) 0.39020(10) 0.118(2) Uani 1 1 d U . .
H55A H 0.0889 0.3891 0.3855 0.142 Uiso 1 1 calc R . .
C56 C 0.07458(13) 0.3293(2) 0.37680(11) 0.1130(19) Uani 1 1 d U . .
N12 N 0.03345(10) 0.30332(16) 0.34046(9) 0.1238(17) Uani 1 1 d U . .
C57 C 0.04813(13) 0.33664(19) 0.35348(10) 0.1138(19) Uani 1 1 d U . .
C58 C 0.03836(13) 0.3775(2) 0.34460(11) 0.124(2) Uani 1 1 d U . .
H58A H 0.0481 0.4015 0.3542 0.149 Uiso 1 1 calc R . .
C59 C 0.01445(13) 0.3821(2) 0.32177(11) 0.130(2) Uani 1 1 d U . .
H59A H 0.0073 0.4094 0.3156 0.156 Uiso 1 1 calc R . .
C60 C 0.00107(13) 0.3471(2) 0.30803(11) 0.118(2) Uani 1 1 d U . .
C61 C 0.01005(13) 0.3086(2) 0.31811(11) 0.122(2) Uani 1 1 d U . .
H61A H -0.0004 0.2845 0.3093 0.147 Uiso 1 1 calc R . .
N13 N -0.03268(11) 0.38658(16) 0.27220(9) 0.1286(18) Uani 1 1 d U . .
C62 C -0.02419(13) 0.3525(2) 0.28297(11) 0.126(2) Uani 1 1 d U . .
H62A H -0.0345 0.3279 0.2747 0.151 Uiso 1 1 calc R . .
C63 C -0.05517(14) 0.3861(2) 0.24678(12) 0.131(2) Uani 1 1 d U . .
C64 C -0.07758(15) 0.4136(2) 0.24073(13) 0.151(2) Uani 1 1 d U . .
H64A H -0.0785 0.4336 0.2530 0.181 Uiso 1 1 calc R . .
C65 C -0.09993(15) 0.4132(2) 0.21645(13) 0.155(3) Uani 1 1 d U . .
H65A H -0.1159 0.4331 0.2119 0.187 Uiso 1 1 calc R . .
C66 C -0.09838(14) 0.3825(2) 0.19856(12) 0.133(2) Uani 1 1 d U . .
C67 C -0.07554(13) 0.3573(2) 0.20472(11) 0.130(2) Uani 1 1 d U . .
H67A H -0.0740 0.3388 0.1920 0.156 Uiso 1 1 calc R . .
C68 C -0.05315(13) 0.3558(2) 0.22869(11) 0.126(2) Uani 1 1 d U . .
H68A H -0.0373 0.3357 0.2329 0.152 Uiso 1 1 calc R . .
N14 N -0.05517(19) 0.6077(2) 0.02016(14) 0.229(3) Uani 1 1 d U A .
C69 C -0.0460(2) 0.6281(3) 0.00471(17) 0.242(3) Uani 1 1 d U . .
H69A H -0.0253 0.6354 0.0103 0.290 Uiso 1 1 calc R A .
C70 C -0.0649(3) 0.6404(3) -0.0203(2) 0.266(3) Uani 1 1 d U A .
H70A H -0.0581 0.6558 -0.0316 0.319 Uiso 1 1 calc R . .
C71 C -0.0966(3) 0.6265(3) -0.0268(2) 0.277(3) Uani 1 1 d U . .
H71A H -0.1098 0.6290 -0.0440 0.333 Uiso 1 1 calc R A .
C72 C -0.1095(3) 0.6086(3) -0.00784(19) 0.261(3) Uani 1 1 d U A .
H72A H -0.1300 0.6053 -0.0099 0.313 Uiso 1 1 calc R . .
C73 C -0.0825(3) 0.5976(3) 0.01448(19) 0.234(3) Uani 1 1 d U . .
N15 N -0.06789(16) 0.56174(18) 0.05263(12) 0.187(2) Uani 1 1 d U A .
C74 C -0.0925(2) 0.5748(3) 0.03221(18) 0.209(3) Uani 1 1 d U A .
C75 C -0.1219(2) 0.5644(2) 0.03159(16) 0.210(3) Uani 1 1 d U . .
H75A H -0.1388 0.5751 0.0180 0.252 Uiso 1 1 calc R A .
C76 C -0.1269(2) 0.5407(2) 0.04880(15) 0.191(3) Uani 1 1 d U A .
H76A H -0.1472 0.5343 0.0466 0.229 Uiso 1 1 calc R . .
C77 C -0.10333(19) 0.5243(2) 0.07069(15) 0.175(3) Uani 1 1 d U . .
C78 C -0.07581(19) 0.5371(2) 0.06934(15) 0.177(3) Uani 1 1 d U A .
H78A H -0.0589 0.5265 0.0830 0.212 Uiso 1 1 calc R . .
C79 C -0.10657(17) 0.5001(2) 0.09050(13) 0.161(3) Uani 1 1 d U A .
H79A H -0.0882 0.4927 0.1037 0.193 Uiso 1 1 calc R . .
N16 N -0.12928(14) 0.48699(17) 0.09341(11) 0.159(2) Uani 1 1 d U . .
C80 C -0.12856(16) 0.4633(2) 0.11281(13) 0.143(2) Uani 1 1 d U A .
C81 C -0.10305(16) 0.4628(2) 0.13765(14) 0.158(2) Uani 1 1 d U . .
H81A H -0.0867 0.4817 0.1404 0.189 Uiso 1 1 calc R A .
C82 C -0.10241(15) 0.43581(19) 0.15656(13) 0.143(2) Uani 1 1 d U A .
H82A H -0.0853 0.4369 0.1720 0.172 Uiso 1 1 calc R . .
C83 C -0.12358(15) 0.4082(2) 0.15526(12) 0.132(2) Uani 1 1 d U . .
C84 C -0.15022(15) 0.40814(19) 0.13163(13) 0.145(2) Uani 1 1 d U A .
H84A H -0.1670 0.3902 0.1292 0.175 Uiso 1 1 calc R . .
C85 C -0.14915(16) 0.4358(2) 0.11335(13) 0.150(2) Uani 1 1 d U . .
H85A H -0.1665 0.4351 0.0981 0.180 Uiso 1 1 calc R A .
N17 N -0.31877(10) 0.09619(15) 0.08666(8) 0.1871(12) Uani 1 1 d DU . .
C86 C -0.3367(2) 0.0619(2) 0.07654(15) 0.1826(19) Uiso 0.50 1 d PDU B 1
H86A H -0.3467 0.0608 0.0586 0.219 Uiso 0.50 1 calc PR B 1
C87 C -0.3410(2) 0.0294(3) 0.09056(12) 0.1832(19) Uiso 0.50 1 d PDU B 1
H87A H -0.3535 0.0060 0.0831 0.220 Uiso 0.50 1 calc PR B 1
C88 C -0.3261(2) 0.0331(3) 0.11610(13) 0.1866(18) Uiso 0.50 1 d PDU B 1
H88A H -0.3306 0.0130 0.1267 0.224 Uiso 0.50 1 calc PR B 1
C89 C -0.3051(2) 0.0632(3) 0.12779(14) 0.1838(17) Uiso 0.50 1 d PDU B 1
H89A H -0.2946 0.0639 0.1457 0.221 Uiso 0.50 1 calc PR B 1
C90 C -0.3006(2) 0.0919(3) 0.11184(12) 0.1848(14) Uiso 0.50 1 d PDU B 1
C86' C -0.34347(16) 0.0706(3) 0.07957(14) 0.1826(19) Uiso 0.50 1 d PDU B 2
H86B H -0.3558 0.0705 0.0620 0.219 Uiso 0.50 1 calc PR B 2
C87' C -0.3523(2) 0.0454(3) 0.09505(12) 0.1814(19) Uiso 0.50 1 d PDU B 2
H87B H -0.3680 0.0250 0.0891 0.218 Uiso 0.50 1 calc PR B 2
C88' C -0.3361(2) 0.0528(3) 0.12012(13) 0.1834(19) Uiso 0.50 1 d PDU B 2
H88B H -0.3390 0.0335 0.1319 0.220 Uiso 0.50 1 calc PR B 2
C89' C -0.3161(2) 0.0847(3) 0.13037(13) 0.1834(17) Uiso 0.50 1 d PDU B 2
H89B H -0.3078 0.0911 0.1481 0.220 Uiso 0.50 1 calc PR B 2
C90' C -0.3095(2) 0.1059(3) 0.11221(11) 0.1846(15) Uiso 0.50 1 d PDU B 2
N18 N -0.27642(13) 0.15906(19) 0.10294(11) 0.1795(12) Uani 1 1 d U . .
C91 C -0.28006(17) 0.1371(2) 0.11945(14) 0.1860(13) Uani 1 1 d U B .
C92 C -0.26444(17) 0.1381(2) 0.14616(14) 0.1985(16) Uani 1 1 d U . .
H92A H -0.2667 0.1197 0.1587 0.238 Uiso 1 1 calc R B .
C93 C -0.24356(18) 0.1750(3) 0.15014(15) 0.1982(17) Uani 1 1 d U B .
H93A H -0.2315 0.1811 0.1674 0.238 Uiso 1 1 calc R . .
C94 C -0.23990(18) 0.1983(2) 0.13429(15) 0.1846(15) Uani 1 1 d U . .
C95 C -0.25543(18) 0.1904(3) 0.10935(16) 0.1869(16) Uani 1 1 d U B .
H95A H -0.2518 0.2064 0.0965 0.224 Uiso 1 1 calc R . .
N19 N -0.19934(13) 0.2407(2) 0.16201(11) 0.1788(16) Uani 1 1 d U . .
C96 C -0.22032(17) 0.2336(3) 0.13703(15) 0.1865(18) Uani 1 1 d U B .
H96A H -0.2213 0.2510 0.1230 0.224 Uiso 1 1 calc R . .
C97 C -0.17894(17) 0.2745(2) 0.16277(14) 0.1656(15) Uani 1 1 d U A .
C98 C -0.17363(16) 0.2993(2) 0.18590(14) 0.1643(17) Uani 1 1 d U . .
H98A H -0.1812 0.2917 0.1988 0.197 Uiso 1 1 calc R B .
C99 C -0.15660(16) 0.3345(2) 0.18708(13) 0.1595(16) Uani 1 1 d U A .
H99A H -0.1550 0.3541 0.2002 0.191 Uiso 1 1 calc R . .
C100 C -0.14153(17) 0.3443(2) 0.17105(13) 0.1581(16) Uani 1 1 d U . .
C101 C -0.14556(16) 0.3148(2) 0.15012(13) 0.1564(17) Uani 1 1 d U A .
H10B H -0.1357 0.3189 0.1384 0.188 Uiso 1 1 calc R . .
C102 C -0.16317(16) 0.2829(2) 0.14821(14) 0.1601(16) Uani 1 1 d U . .
H10C H -0.1650 0.2634 0.1349 0.192 Uiso 1 1 calc R A .
N20 N -0.12327(12) 0.38095(18) 0.17344(10) 0.1463(17) Uani 1 1 d U A .
N21 N -0.33763(10) 0.18683(15) 0.06073(10) 0.166(2) Uani 1 1 d DU . .
C103 C -0.36226(11) 0.18164(19) 0.06738(14) 0.194(3) Uani 1 1 d DU B .
H10D H -0.3658 0.1549 0.0733 0.233 Uiso 1 1 calc R . .
C104 C -0.38201(13) 0.21399(16) 0.06569(15) 0.197(3) Uani 1 1 d DU . .
H10E H -0.3989 0.2103 0.0707 0.237 Uiso 1 1 calc R B .
C105 C -0.37640(11) 0.2522(2) 0.05637(13) 0.200(3) Uani 1 1 d DU B .
H10F H -0.3904 0.2746 0.0539 0.240 Uiso 1 1 calc R . .
C106 C -0.35139(11) 0.25827(18) 0.05067(13) 0.171(3) Uani 1 1 d DU . .
H10G H -0.3467 0.2853 0.0459 0.205 Uiso 1 1 calc R B .
C107 C -0.33322(13) 0.22479(16) 0.05201(13) 0.154(2) Uani 1 1 d DU B .
N22 N -0.29003(9) 0.19402(13) 0.04768(9) 0.1398(19) Uani 1 1 d DU . .
C108 C -0.30542(12) 0.23000(14) 0.04667(11) 0.130(2) Uani 1 1 d DU B .
C109 C -0.29549(10) 0.26707(16) 0.04008(10) 0.129(2) Uani 1 1 d DU . .
H10H H -0.3066 0.2923 0.0389 0.155 Uiso 1 1 calc R B .
C110 C -0.26966(10) 0.26722(15) 0.03522(10) 0.118(2) Uani 1 1 d DU B .
H11B H -0.2625 0.2932 0.0312 0.141 Uiso 1 1 calc R . .
C111 C -0.25350(10) 0.23149(14) 0.03593(10) 0.1066(16) Uani 1 1 d DU . .
C112 C -0.26461(10) 0.19523(16) 0.04212(10) 0.1208(17) Uani 1 1 d DU B .
H11C H -0.2541 0.1697 0.0425 0.145 Uiso 1 1 calc R . .
N23 N -0.21040(10) 0.26032(14) 0.02934(8) 0.1155(6) Uani 1 1 d DU . .
C113 C -0.22624(11) 0.22903(17) 0.03183(10) 0.1054(6) Uani 1 1 d DU B .
H11D H -0.2188 0.2016 0.0308 0.126 Uiso 1 1 calc R . .
C114 C -0.18255(10) 0.25408(14) 0.02816(9) 0.1093(11) Uani 1 1 d DU B .
C115 C -0.17163(10) 0.28434(16) 0.01606(10) 0.121(2) Uani 1 1 d DU . .
H11E H -0.1837 0.3086 0.0096 0.145 Uiso 1 1 calc R B .
C116 C -0.14414(10) 0.28138(15) 0.01288(10) 0.117(2) Uani 1 1 d DU B .
H11F H -0.1377 0.3025 0.0041 0.141 Uiso 1 1 calc R . .
C117 C -0.12649(10) 0.24631(14) 0.02305(9) 0.112(2) Uani 1 1 d DU . .
C118 C -0.13638(10) 0.21539(17) 0.03604(10) 0.121(2) Uani 1 1 d DU B .
H11G H -0.1245 0.1911 0.0427 0.145 Uiso 1 1 calc R . .
C119 C -0.16327(10) 0.22095(16) 0.03883(10) 0.122(2) Uani 1 1 d DU . .
H11H H -0.1692 0.2009 0.0487 0.147 Uiso 1 1 calc R B .
N24 N 0.01468(16) 0.6016(2) 0.04954(12) 0.1953(15) Uani 1 1 d U A .
C120 C 0.02901(19) 0.6404(3) 0.05480(16) 0.2041(19) Uani 1 1 d U . .
H12A H 0.0199 0.6622 0.0611 0.245 Uiso 1 1 calc R A .
C121 C 0.0539(2) 0.6485(3) 0.05165(16) 0.2036(19) Uani 1 1 d U A .
H12B H 0.0617 0.6764 0.0536 0.244 Uiso 1 1 calc R . .
C122 C 0.0676(2) 0.6187(3) 0.04589(16) 0.2030(19) Uani 1 1 d U . .
H12C H 0.0865 0.6234 0.0442 0.244 Uiso 1 1 calc R A .
C123 C 0.05507(19) 0.5797(3) 0.04210(15) 0.1992(17) Uani 1 1 d U A .
H12D H 0.0661 0.5578 0.0379 0.239 Uiso 1 1 calc R . .
C124 C 0.0281(2) 0.5692(3) 0.04375(16) 0.1910(15) Uani 1 1 d U . .
N25 N -0.01221(9) 0.52869(13) 0.04049(10) 0.1735(15) Uani 1 1 d DU A .
C125 C 0.01569(10) 0.52966(15) 0.03977(12) 0.1747(15) Uani 1 1 d DU A .
C126 C 0.02720(10) 0.49536(15) 0.03270(12) 0.1697(16) Uani 1 1 d DU . .
H12E H 0.0465 0.4969 0.0313 0.204 Uiso 1 1 calc R A .
C127 C 0.01182(10) 0.45897(15) 0.02761(12) 0.1669(16) Uani 1 1 d DU A .
H12F H 0.0206 0.4346 0.0234 0.200 Uiso 1 1 calc R . .
C128 C -0.01638(10) 0.45704(15) 0.02851(12) 0.1604(15) Uani 1 1 d DU . .
C129 C -0.02789(11) 0.49232(15) 0.03494(12) 0.1626(16) Uani 1 1 d DU A .
H12G H -0.0476 0.4915 0.0356 0.195 Uiso 1 1 calc R . .
N26 N -0.02576(12) 0.38325(17) 0.02107(10) 0.1481(16) Uani 1 1 d U . .
C130 C -0.03538(17) 0.4204(2) 0.02482(13) 0.1544(17) Uani 1 1 d U A .
H13B H -0.0551 0.4232 0.0251 0.185 Uiso 1 1 calc R . .
C131 C -0.04368(15) 0.3476(2) 0.02184(12) 0.1376(16) Uani 1 1 d U A .
C132 C -0.04373(15) 0.3128(2) 0.00644(12) 0.1368(16) Uani 1 1 d U . .
H13C H -0.0314 0.3123 -0.0036 0.164 Uiso 1 1 calc R A .
C133 C -0.06215(15) 0.2794(2) 0.00635(12) 0.1371(17) Uani 1 1 d U A .
H13D H -0.0627 0.2561 -0.0044 0.165 Uiso 1 1 calc R . .
C134 C -0.08010(15) 0.2780(2) 0.02124(12) 0.1293(18) Uani 1 1 d U . .
C135 C -0.07876(14) 0.31180(19) 0.03674(12) 0.1298(16) Uani 1 1 d U A .
H13E H -0.0902 0.3110 0.0475 0.156 Uiso 1 1 calc R . .
C136 C -0.06175(14) 0.3463(2) 0.03730(12) 0.1299(16) Uani 1 1 d U . .
H13F H -0.0618 0.3695 0.0479 0.156 Uiso 1 1 calc R A .
N27 N 0.08529(13) -0.05656(18) 0.05462(11) 0.1640(15) Uani 1 1 d U . .
C137 C 0.10495(17) -0.0908(2) 0.06003(14) 0.1725(19) Uani 1 1 d U . .
H13G H 0.1261 -0.0862 0.0665 0.207 Uiso 1 1 calc R . .
C138 C 0.09362(17) -0.1320(2) 0.05598(14) 0.1735(18) Uani 1 1 d U . .
H13H H 0.1078 -0.1544 0.0597 0.208 Uiso 1 1 calc R . .
C139 C 0.06455(17) -0.1421(3) 0.04731(15) 0.181(2) Uani 1 1 d U . .
H13I H 0.0584 -0.1707 0.0461 0.218 Uiso 1 1 calc R . .
C140 C 0.04331(17) -0.1098(2) 0.04003(14) 0.1680(18) Uani 1 1 d U . .
H14B H 0.0224 -0.1156 0.0323 0.202 Uiso 1 1 calc R . .
C141 C 0.05427(17) -0.0673(2) 0.04464(14) 0.1633(15) Uani 1 1 d U . .
N28 N 0.04748(9) 0.00768(12) 0.04353(10) 0.1455(14) Uani 1 1 d DU . .
C142 C 0.03403(10) -0.03017(14) 0.04003(13) 0.1492(14) Uani 1 1 d DU . .
C143 C 0.00386(10) -0.03348(14) 0.03143(12) 0.1526(16) Uani 1 1 d DU . .
H14C H -0.0053 -0.0605 0.0283 0.183 Uiso 1 1 calc R . .
C144 C -0.01358(10) 0.00159(14) 0.02713(12) 0.1497(16) Uani 1 1 d DU . .
H14D H -0.0349 -0.0007 0.0220 0.180 Uiso 1 1 calc R . .
C145 C -0.00020(9) 0.04002(14) 0.03020(13) 0.1437(10) Uani 1 1 d DU . .
C146 C 0.03020(10) 0.04273(14) 0.03825(12) 0.1436(16) Uani 1 1 d DU . .
H14E H 0.0395 0.0696 0.0402 0.172 Uiso 1 1 calc R . .
C147 C -0.01717(14) 0.0800(2) 0.02702(12) 0.1391(17) Uani 1 1 d U . .
H14F H -0.0060 0.1053 0.0284 0.167 Uiso 1 1 calc R . .
N29 N -0.04532(12) 0.08395(16) 0.02263(10) 0.1376(15) Uani 1 1 d U . .
C148 C -0.05705(10) 0.12289(14) 0.02318(11) 0.1281(15) Uani 1 1 d DU A .
C149 C -0.08645(10) 0.13094(13) 0.01018(10) 0.1303(15) Uani 1 1 d DU . .
H14G H -0.0982 0.1078 0.0012 0.156 Uiso 1 1 calc R . .
C150 C -0.10109(10) 0.16719(13) 0.00836(10) 0.1312(15) Uani 1 1 d DU A .
H15A H -0.1220 0.1694 -0.0015 0.157 Uiso 1 1 calc R . .
C151 C -0.08466(10) 0.20174(14) 0.02149(10) 0.1194(15) Uani 1 1 d DU . .
C152 C -0.05540(10) 0.19332(13) 0.03531(10) 0.1303(15) Uani 1 1 d DU A .
H15B H -0.0438 0.2161 0.0448 0.156 Uiso 1 1 calc R . .
C153 C -0.04090(11) 0.15671(14) 0.03713(11) 0.1285(15) Uani 1 1 d DU . .
H15C H -0.0202 0.1540 0.0476 0.154 Uiso 1 1 calc R A .
N30 N -0.09753(11) 0.24097(16) 0.02122(9) 0.1251(16) Uani 1 1 d U A .
N31 N 0.01693(11) 0.25462(16) 0.38266(8) 0.1277(8) Uani 1 1 d U . .
C154 C 0.02327(14) 0.28048(19) 0.40247(11) 0.1287(10) Uani 1 1 d U . .
H15D H 0.0414 0.2965 0.4078 0.154 Uiso 1 1 calc R . .
C155 C 0.00352(14) 0.2842(2) 0.41548(11) 0.1295(10) Uani 1 1 d U . .
H15E H 0.0081 0.3036 0.4293 0.155 Uiso 1 1 calc R . .
C156 C -0.02272(14) 0.26046(19) 0.40884(11) 0.1290(10) Uani 1 1 d U . .
H15F H -0.0356 0.2617 0.4184 0.155 Uiso 1 1 calc R . .
C157 C -0.02924(14) 0.23454(19) 0.38740(11) 0.1276(9) Uani 1 1 d U . .
H15G H -0.0476 0.2191 0.3814 0.153 Uiso 1 1 calc R . .
C158 C -0.00833(14) 0.2311(2) 0.37440(11) 0.1250(8) Uani 1 1 d U . .
N32 N 0.00449(8) 0.21088(13) 0.33968(7) 0.1227(8) Uani 1 1 d DU . .
C159 C -0.01462(10) 0.20447(16) 0.35182(8) 0.1236(8) Uani 1 1 d DU . .
C160 C -0.03746(10) 0.17686(15) 0.34277(8) 0.1222(9) Uani 1 1 d DU . .
H16B H -0.0504 0.1717 0.3519 0.147 Uiso 1 1 calc R . .
C161 C -0.04188(10) 0.15639(16) 0.32050(8) 0.1248(9) Uani 1 1 d DU . .
H16C H -0.0586 0.1379 0.3136 0.150 Uiso 1 1 calc R . .
C162 C -0.02238(10) 0.16240(16) 0.30813(8) 0.1220(8) Uani 1 1 d DU . .
C163 C 0.00038(10) 0.19027(16) 0.31782(8) 0.1234(9) Uani 1 1 d DU . .
H16D H 0.0137 0.1954 0.3090 0.148 Uiso 1 1 calc R . .
C164 C -0.02722(14) 0.14180(19) 0.28299(11) 0.1238(10) Uani 1 1 d U . .
H16E H -0.0133 0.1479 0.2749 0.149 Uiso 1 1 calc R . .
N33 N -0.04796(11) 0.11758(16) 0.27221(9) 0.1265(9) Uani 1 1 d U . .
C165 C -0.05094(14) 0.1024(2) 0.24805(11) 0.1272(9) Uani 1 1 d U . .
C166 C -0.05817(14) 0.0597(2) 0.24189(11) 0.1303(9) Uani 1 1 d U . .
H16F H -0.0608 0.0413 0.2543 0.156 Uiso 1 1 calc R . .
C167 C -0.06147(13) 0.0442(2) 0.21817(11) 0.1309(10) Uani 1 1 d U . .
H16G H -0.0670 0.0156 0.2141 0.157 Uiso 1 1 calc R . .
C168 C -0.05670(14) 0.0707(2) 0.19990(12) 0.1287(11) Uani 1 1 d U . .
C169 C -0.05090(13) 0.1108(2) 0.20605(11) 0.1280(10) Uani 1 1 d U . .
H16H H -0.0490 0.1294 0.1935 0.154 Uiso 1 1 calc R . .
C170 C -0.04746(13) 0.1272(2) 0.22940(11) 0.1274(9) Uani 1 1 d U . .
H17B H -0.0426 0.1562 0.2327 0.153 Uiso 1 1 calc R . .
N34 N -0.32908(12) 0.10720(17) 0.02713(11) 0.152(2) Uani 1 1 d U . .
C171 C -0.35739(16) 0.1151(2) 0.01025(14) 0.161(3) Uani 1 1 d U B .
H17C H -0.3698 0.1350 0.0144 0.193 Uiso 1 1 calc R . .
C172 C -0.36779(17) 0.0952(2) -0.01185(15) 0.175(3) Uani 1 1 d U . .
H17D H -0.3877 0.1011 -0.0231 0.210 Uiso 1 1 calc R B .
C173 C -0.35088(17) 0.0661(2) -0.01939(16) 0.178(3) Uani 1 1 d U B .
H17E H -0.3588 0.0526 -0.0355 0.213 Uiso 1 1 calc R . .
C174 C -0.32143(17) 0.0575(2) -0.00205(15) 0.171(3) Uani 1 1 d U . .
H17F H -0.3089 0.0383 -0.0066 0.205 Uiso 1 1 calc R B .
C175 C -0.31060(17) 0.0776(2) 0.02238(15) 0.161(2) Uani 1 1 d U B .
N35 N -0.27126(12) 0.09655(17) 0.06048(11) 0.151(2) Uani 1 1 d U . .
C176 C -0.27873(16) 0.0676(2) 0.04067(15) 0.151(2) Uani 1 1 d U B .
C177 C -0.26120(16) 0.0388(2) 0.03886(15) 0.166(3) Uani 1 1 d U . .
H17G H -0.2672 0.0201 0.0247 0.199 Uiso 1 1 calc R B .
C178 C -0.23408(16) 0.0355(2) 0.05724(14) 0.161(3) Uani 1 1 d U B .
H17H H -0.2218 0.0121 0.0570 0.193 Uiso 1 1 calc R . .
C179 C -0.22282(15) 0.0654(2) 0.07709(14) 0.146(2) Uani 1 1 d U . .
C180 C -0.24273(15) 0.0936(2) 0.07770(13) 0.145(2) Uani 1 1 d U B .
H18C H -0.2367 0.1135 0.0912 0.174 Uiso 1 1 calc R . .
N36 N -0.17238(11) 0.03698(18) 0.09807(10) 0.142(2) Uani 1 1 d U . .
C181 C -0.19354(15) 0.0621(2) 0.09553(13) 0.143(2) Uani 1 1 d U B .
H18D H -0.1890 0.0830 0.1085 0.172 Uiso 1 1 calc R . .
C182 C -0.14593(13) 0.0384(2) 0.11734(12) 0.130(2) Uani 1 1 d U B .
C183 C -0.12041(13) 0.0249(2) 0.11599(12) 0.134(2) Uani 1 1 d U . .
H18E H -0.1219 0.0111 0.1006 0.161 Uiso 1 1 calc R B .
C184 C -0.09145(15) 0.0286(2) 0.13441(12) 0.141(2) Uani 1 1 d U B .
H18F H -0.0748 0.0174 0.1309 0.169 Uiso 1 1 calc R . .
C185 C -0.08625(14) 0.0487(2) 0.15835(12) 0.128(2) Uani 1 1 d U . .
C186 C -0.11288(14) 0.0628(2) 0.15988(12) 0.136(2) Uani 1 1 d U B .
H18G H -0.1116 0.0764 0.1753 0.163 Uiso 1 1 calc R . .
C187 C -0.14030(14) 0.0593(2) 0.14187(13) 0.140(2) Uani 1 1 d U . .
H18H H -0.1570 0.0709 0.1451 0.168 Uiso 1 1 calc R B .
N37 N 0.14315(14) -0.0004(2) 0.08341(12) 0.189(2) Uani 1 1 d U C .
C188 C 0.16366(17) -0.0123(3) 0.07417(16) 0.195(3) Uani 1 1 d U . .
H18I H 0.1575 -0.0180 0.0564 0.234 Uiso 1 1 calc R . .
C189 C 0.1940(2) -0.0169(3) 0.08940(17) 0.216(3) Uani 1 1 d U . .
H18J H 0.2089 -0.0226 0.0823 0.259 Uiso 1 1 calc R . .
C190 C 0.2013(2) -0.0127(3) 0.11545(18) 0.224(3) Uani 1 1 d U . .
H19C H 0.2217 -0.0159 0.1266 0.269 Uiso 1 1 calc R . .
C191 C 0.17939(18) -0.0037(3) 0.12553(17) 0.209(3) Uani 1 1 d U C .
H19D H 0.1841 -0.0029 0.1434 0.250 Uiso 1 1 calc R . .
C192 C 0.14990(19) 0.0041(3) 0.10844(18) 0.200(2) Uani 1 1 d U . .
N38 N 0.09714(8) 0.01112(18) 0.09955(8) 0.1733(19) Uani 1 1 d DU . .
C193 C 0.12461(16) 0.0037(5) 0.11813(11) 0.183(3) Uiso 0.50 1 d PDU C 1
C194 C 0.12918(14) 0.0025(4) 0.14342(12) 0.178(3) Uiso 0.50 1 d PDU C 1
H19E H 0.1481 -0.0052 0.1559 0.214 Uiso 0.50 1 calc PR C 1
C195 C 0.10506(13) 0.0131(4) 0.14992(15) 0.181(3) Uiso 0.50 1 d PDU C 1
H19F H 0.1084 0.0180 0.1674 0.218 Uiso 0.50 1 calc PR C 1
C196 C 0.07610(16) 0.0170(5) 0.13234(11) 0.174(3) Uiso 0.50 1 d PDU C 1
C93A C 0.12485(16) 0.0183(4) 0.11775(13) 0.185(3) Uiso 0.50 1 d PDU C 2
C94A C 0.13018(13) 0.0326(4) 0.14181(14) 0.176(3) Uiso 0.50 1 d PDU C 2
H94A H 0.1498 0.0375 0.1540 0.211 Uiso 0.50 1 calc PR C 2
C95A C 0.10446(13) 0.0394(4) 0.14670(16) 0.177(3) Uiso 0.50 1 d PDU C 2
H95B H 0.1072 0.0489 0.1634 0.213 Uiso 0.50 1 calc PR C 2
C96A C 0.07524(15) 0.0341(4) 0.13042(13) 0.169(3) Uiso 0.50 1 d PDU C 2
C197 C 0.07413(9) 0.0178(2) 0.10752(8) 0.1777(19) Uani 1 1 d DU C .
H19G H 0.0548 0.0242 0.0948 0.213 Uiso 1 1 d R . .
N39 N 0.05036(12) 0.0371(2) 0.16013(10) 0.170(2) Uani 1 1 d U C .
C198 C 0.05126(15) 0.0343(2) 0.13910(13) 0.177(2) Uani 1 1 d U . .
H19H H 0.0340 0.0444 0.1252 0.212 Uiso 1 1 d R C .
C199 C 0.02381(16) 0.0453(3) 0.16236(13) 0.153(2) Uani 1 1 d U . .
C200 C 0.01749(16) 0.0286(2) 0.18348(14) 0.164(3) Uani 1 1 d U C .
H20C H 0.0339 0.0150 0.1961 0.196 Uiso 1 1 calc R . .
C201 C -0.00864(15) 0.0294(2) 0.18810(13) 0.151(2) Uani 1 1 d U . .
H20D H -0.0103 0.0155 0.2025 0.181 Uiso 1 1 calc R C .
C202 C -0.03191(15) 0.0506(2) 0.17160(13) 0.140(2) Uani 1 1 d U B .
C203 C -0.02730(15) 0.0697(2) 0.15123(13) 0.147(2) Uani 1 1 d U . .
H20E H -0.0435 0.0852 0.1396 0.177 Uiso 1 1 calc R C .
C204 C -0.00124(16) 0.0678(2) 0.14677(14) 0.159(2) Uani 1 1 d U C .
H20F H 0.0000 0.0823 0.1324 0.191 Uiso 1 1 calc R . .
N40 N -0.05891(12) 0.05390(17) 0.17566(10) 0.139(2) Uani 1 1 d U B .
B1 B -1.0000 -0.2452(4) -0.2500 0.130(4) Uiso 1 2 d S . .
F11 F -0.9936(2) -0.2793(3) -0.23688(14) 0.185(4) Uiso 0.50 1 d P . .
F12 F -0.97624(18) -0.2238(3) -0.23522(16) 0.170(3) Uiso 0.50 1 d P . .
F13 F -1.0197(2) -0.2221(3) -0.2435(2) 0.230(5) Uiso 0.50 1 d P . .
F14 F -0.9957(3) -0.2440(5) -0.2703(3) 0.310(7) Uiso 0.50 1 d P . .
B2 B 0.0268(2) 0.1256(3) 0.09378(17) 0.144(2) Uani 1 1 d U . .
F24 F 0.05450(9) 0.12318(13) 0.11582(7) 0.1705(17) Uani 1 1 d U . .
F23 F 0.00431(8) 0.13897(12) 0.09952(7) 0.1556(16) Uani 1 1 d U . .
F22 F 0.03280(9) 0.15000(15) 0.07605(8) 0.1879(19) Uani 1 1 d U . .
F21 F 0.02157(10) 0.08487(14) 0.08396(8) 0.1844(19) Uani 1 1 d U . .
B3 B -0.1839(2) 0.1861(3) 0.09461(15) 0.143(3) Uani 1 1 d U . .
F34 F -0.18673(11) 0.15596(14) 0.07607(8) 0.196(2) Uani 1 1 d U . .
F33 F -0.20645(9) 0.21325(14) 0.08816(8) 0.1793(19) Uani 1 1 d U . .
F32 F -0.15654(9) 0.20602(12) 0.10037(7) 0.1547(16) Uani 1 1 d U . .
F31 F -0.18203(8) 0.16349(12) 0.11760(7) 0.1586(17) Uani 1 1 d U . .
B4 B 0.0418(2) 0.4236(3) 0.40870(16) 0.142(4) Uani 1 1 d U . .
F41 F 0.04181(9) 0.44642(12) 0.38782(7) 0.1605(17) Uani 1 1 d U . .
F42 F 0.07162(9) 0.42508(13) 0.42720(7) 0.1726(18) Uani 1 1 d U . .
F43 F 0.03491(8) 0.38241(11) 0.40278(7) 0.1439(15) Uani 1 1 d U . .
F44 F 0.02246(10) 0.44147(13) 0.41881(8) 0.1807(18) Uani 1 1 d U . .
B5 B -0.39222(9) 0.01063(13) 0.02036(9) 0.251(5) Uani 1 1 d DU . .
F51 F -0.3909(3) 0.0537(2) 0.0239(2) 0.263(5) Uiso 0.50 1 d PDU D 1
F52 F -0.4002(2) 0.0136(3) -0.00661(12) 0.232(4) Uiso 0.50 1 d PDU D 1
F53 F -0.36168(14) 0.0087(4) 0.0312(2) 0.256(4) Uiso 0.50 1 d PDU D 1
F54 F -0.41195(18) -0.0200(3) 0.0226(2) 0.287(5) Uiso 0.50 1 d PDU D 1
F54' F -0.3924(3) -0.0066(4) 0.04345(14) 0.286(5) Uiso 0.50 1 d PDU D 2
F53' F -0.36536(14) -0.0109(3) 0.0238(2) 0.216(4) Uiso 0.50 1 d PDU D 2
F52' F -0.41699(18) -0.0100(3) 0.0047(2) 0.263(5) Uiso 0.50 1 d PDU D 2
F51' F -0.3970(3) 0.0516(2) 0.0262(2) 0.246(5) Uiso 0.50 1 d PDU D 2
B6 B -0.47405(5) -0.74531(7) 0.05346(4) 0.186(6) Uiso 0.50 1 d PDU . .
F61 F -0.47741(12) -0.7604(2) 0.07480(7) 0.183(5) Uiso 0.25 1 d PDU E 1
F62 F -0.48665(13) -0.70604(11) 0.04853(17) 0.232(6) Uiso 0.25 1 d PDU E 1
F63 F -0.44476(6) -0.7432(3) 0.05573(13) 0.141(4) Uiso 0.25 1 d PDU E 1
F64 F -0.48952(16) -0.77103(16) 0.03344(9) 0.244(7) Uiso 0.25 1 d PDU E 1
F62' F -0.48326(13) -0.70731(12) 0.05911(13) 0.222(6) Uiso 0.25 1 d PDU E 2
F61' F -0.49814(9) -0.76947(17) 0.04010(14) 0.233(6) Uiso 0.25 1 d PDU E 2
F63' F -0.45507(8) -0.7401(2) 0.04049(8) 0.078(3) Uiso 0.25 1 d PDU E 2
F64' F -0.45779(16) -0.76507(19) 0.07589(8) 0.209(6) Uiso 0.25 1 d PDU E 2
B7 B -0.66582(16) 0.60752(18) -0.04417(11) 0.248(6) Uiso 0.50 1 d PDU F 1
F71 F -0.69411(16) 0.5897(3) -0.0501(2) 0.253(4) Uiso 0.50 1 d PDU F 1
F72 F -0.6556(2) 0.5770(2) -0.02550(15) 0.210(4) Uiso 0.50 1 d PDU F 1
F73 F -0.6732(3) 0.6147(4) -0.06989(13) 0.298(5) Uiso 0.50 1 d PDU F 1
F74 F -0.6671(2) 0.6479(2) -0.0353(2) 0.257(4) Uiso 0.50 1 d PDU F 1
B7' B -0.67216(12) 0.6158(2) -0.03985(11) 0.243(6) Uiso 0.50 1 d PDU G 2
F72' F -0.65879(16) 0.6398(2) -0.05328(14) 0.178(3) Uiso 0.50 1 d PDU G 2
F74' F -0.64933(18) 0.5861(3) -0.0310(2) 0.223(4) Uiso 0.50 1 d PDU G 2
F73' F -0.67751(16) 0.6379(2) -0.02072(12) 0.163(3) Uiso 0.50 1 d PDU G 2
F71' F -0.69943(19) 0.6047(4) -0.0584(2) 0.268(5) Uiso 0.50 1 d PDU G 2
B8 B -0.15496(13) 0.1136(2) 0.20379(12) 0.185(12) Uiso 0.13 1 d PDU H 2
F81 F -0.1636(2) 0.1421(3) 0.2179(2) 0.241(10) Uiso 0.13 1 d PDU H 2
F83 F -0.1633(4) 0.1269(4) 0.17924(13) 0.191(10) Uiso 0.13 1 d PDU H 2
F82 F -0.1686(2) 0.0761(2) 0.2039(3) 0.160(9) Uiso 0.13 1 d PDU H 2
F84 F -0.12449(14) 0.1090(6) 0.2141(3) 0.239(11) Uiso 0.13 1 d PDU H 2
O1W O -0.1750(3) 0.1957(4) 0.2103(3) 0.246(6) Uiso 0.50 1 d PU I 1
B9 B 0.02474(13) -0.0744(2) 0.10319(12) 0.223(12) Uiso 0.13 1 d PDU J 1
F91 F 0.0065(3) -0.1001(3) 0.0846(2) 0.290(12) Uiso 0.13 1 d PDU J 1
F92 F 0.0243(4) -0.0355(2) 0.0929(3) 0.312(11) Uiso 0.13 1 d PDU J 1
F93 F 0.05337(15) -0.0898(5) 0.1118(3) 0.246(11) Uiso 0.13 1 d PDU J 1
F94 F 0.0137(2) -0.0716(7) 0.12237(16) 0.293(11) Uiso 0.13 1 d PDU J 1
B13 B -0.03984(13) -0.00793(19) 0.08177(12) 0.143(9) Uiso 0.25 1 d PDU K 2
F131 F -0.0449(2) 0.03387(17) 0.07969(18) 0.097(3) Uiso 0.25 1 d PDU K 2
F132 F -0.01275(16) -0.0197(4) 0.0988(2) 0.234(7) Uiso 0.25 1 d PDU K 2
F133 F -0.0409(3) -0.0233(4) 0.05863(14) 0.376(11) Uiso 0.25 1 d PDU K 2
F134 F -0.06153(16) -0.0262(3) 0.0884(2) 0.204(7) Uiso 0.25 1 d PDU K 2
B11 B 0.06501(13) 0.38533(19) 0.09458(12) 0.306(10) Uiso 0.50 1 d PDU . .
F111 F 0.0679(2) 0.42740(18) 0.0982(2) 0.316(6) Uiso 0.50 1 d PDU . .
F112 F 0.0710(3) 0.3652(4) 0.11761(14) 0.535(10) Uiso 0.50 1 d PDU . .
F113 F 0.08624(14) 0.3755(3) 0.08516(16) 0.276(5) Uiso 0.50 1 d PDU . .
F114 F 0.03629(14) 0.3764(3) 0.07914(17) 0.257(5) Uiso 0.50 1 d PDU . .
B10 B -0.00744(13) 0.4788(2) 0.22450(11) 0.259(10) Uiso 0.13 1 d PDU . .
F101 F -0.0178(3) 0.4383(2) 0.2196(3) 0.316(12) Uiso 0.13 1 d PDU . .
F102 F 0.01735(15) 0.4838(6) 0.2179(2) 0.289(12) Uiso 0.13 1 d PDU . .
F103 F 0.0000 0.4859(5) 0.2500 0.254(9) Uiso 0.25 2 d SPDU . .
F104 F -0.0297(2) 0.5044(3) 0.2092(3) 0.242(11) Uiso 0.13 1 d PDU . .
B12 B -0.15906(13) 0.05663(19) 0.03189(12) 0.179(10) Uiso 0.25 1 d PDU . .
F121 F -0.13610(17) 0.0395(3) 0.05152(15) 0.122(4) Uiso 0.25 1 d PDU . .
F122 F -0.18280(16) 0.0302(3) 0.0279(3) 0.213(7) Uiso 0.25 1 d PDU . .
F123 F -0.1508(2) 0.0563(5) 0.01084(14) 0.368(10) Uiso 0.25 1 d PDU . .
F124 F -0.1678(2) 0.0963(2) 0.0347(2) 0.135(5) Uiso 0.25 1 d PDU . .
B14 B -0.79251(13) 0.63954(19) -0.06397(11) 0.103(6) Uiso 0.33 1 d PDU . .
F141 F -0.7933(3) 0.6050(2) -0.07916(18) 0.359(8) Uiso 0.33 1 d PDU . .
F142 F -0.7954(2) 0.6743(2) -0.07866(15) 0.164(4) Uiso 0.33 1 d PDU . .
F143 F -0.81254(13) 0.6349(3) -0.05243(14) 0.150(4) Uiso 0.33 1 d PDU . .
F144 F -0.76520(16) 0.6355(4) -0.04555(17) 0.215(5) Uiso 0.33 1 d PDU . .
B15 B -0.74637(13) 0.6494(2) -0.10424(12) 0.223(13) Uiso 0.13 1 d PDU L 1
F151 F -0.7271(3) 0.6258(3) -0.0848(2) 0.272(9) Uiso 0.13 1 d PDU L 1
F152 F -0.76836(16) 0.6662(4) -0.0969(2) 0.241(9) Uiso 0.13 1 d PDU L 1
F153 F -0.7302(2) 0.6806(3) -0.1099(3) 0.229(11) Uiso 0.13 1 d PDU L 1
F154 F -0.7590(4) 0.6241(3) -0.12493(17) 0.207(10) Uiso 0.13 1 d PDU L 1
B16 B -0.18478(13) 0.1206(2) 0.36837(12) 0.286(13) Uiso 0.17 1 d PDU . .
F161 F -0.15607(14) 0.1083(5) 0.3722(3) 0.300(11) Uiso 0.17 1 d PDU . .
F162 F -0.1916(2) 0.1122(5) 0.38941(14) 0.301(11) Uiso 0.17 1 d PDU . .
F163 F -0.2037(3) 0.1001(4) 0.34736(19) 0.365(12) Uiso 0.17 1 d PDU . .
F164 F -0.1876(4) 0.1627(2) 0.3632(3) 0.320(12) Uiso 0.17 1 d PDU . .
O2W O 0.0000 -0.0572(8) 0.2500 0.328(12) Uiso 0.50 2 d SP . .
O3W O -0.2298(4) 0.0204(6) 0.1403(4) 0.357(9) Uiso 0.50 1 d P . .
O4W O -0.0861(5) 0.5995(7) 0.1339(4) 0.392(11) Uiso 0.50 1 d P . .
O5W O -0.0983(4) 0.0624(5) 0.2894(3) 0.313(8) Uiso 0.50 1 d P . .
O6W O 0.1472(7) -0.2766(10) 0.5684(6) 0.292(14) Uiso 0.25 1 d P . .
O7W O 0.1317(6) 0.1801(8) -0.0188(5) 0.239(11) Uiso 0.25 1 d P . .
O8W O -0.7563(3) 0.6238(4) -0.0100(3) 0.245(6) Uiso 0.50 1 d P M 1
O10W O -0.1503(5) 0.1344(7) 0.2990(4) 0.407(11) Uiso 0.50 1 d P N 1
O14W O -0.53411(18) -0.6247(3) 0.00487(16) 0.139(3) Uiso 0.50 1 d P O 1
O11W O -0.5427(4) -0.7390(7) -0.0298(4) 0.380(10) Uiso 0.50 1 d P P 1
O15W O -0.1611(4) 0.4195(7) 0.2518(4) 0.370(10) Uiso 0.50 1 d P Q 1
O9W O -0.2133(5) 0.1147(7) 0.0127(4) 0.384(11) Uiso 0.50 1 d P R 2
O12W O -0.1200(5) 0.1400(8) 0.3031(5) 0.218(10) Uiso 0.25 1 d P S 2
O13W O -0.5447(2) -0.6881(4) -0.0017(2) 0.208(5) Uiso 0.50 1 d P T 2
O16W O -0.1821(5) 0.3789(8) 0.2420(5) 0.438(13) Uiso 0.50 1 d P U 2
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'
Zn Zn 0.2839 1.4301 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N2 Zn1 N1 75.5(2) . .
N2 Zn1 N11 94.80(19) . .
N1 Zn1 N11 94.84(18) . .
N2 Zn1 N12 97.10(19) . .
N1 Zn1 N12 167.8(2) . .
N11 Zn1 N12 75.94(17) . .
N2 Zn1 N31 166.70(19) . .
N1 Zn1 N31 94.2(2) . .
N11 Zn1 N31 94.41(19) . .
N12 Zn1 N31 94.43(19) . .
N2 Zn1 N32 96.31(17) . .
N1 Zn1 N32 93.68(17) . .
N11 Zn1 N32 167.40(19) . .
N12 Zn1 N32 96.76(16) . .
N31 Zn1 N32 75.71(17) . .
N21 Zn2 N17 97.2(2) . .
N21 Zn2 N35 169.8(2) . .
N17 Zn2 N35 92.2(2) . .
N21 Zn2 N22 75.62(18) . .
N17 Zn2 N22 166.55(18) . .
N35 Zn2 N22 95.9(2) . .
N21 Zn2 N34 98.1(2) . .
N17 Zn2 N34 95.19(19) . .
N35 Zn2 N34 77.1(2) . .
N22 Zn2 N34 97.1(2) . .
N21 Zn2 N18 92.9(2) . .
N17 Zn2 N18 77.78(19) . .
N35 Zn2 N18 92.9(2) . .
N22 Zn2 N18 91.1(2) . .
N34 Zn2 N18 167.7(2) . .
N7 Zn3 N27 96.1(2) . .
N7 Zn3 N8 76.8(3) . .
N27 Zn3 N8 168.5(2) . .
N7 Zn3 N37 92.3(3) . .
N27 Zn3 N37 97.3(2) . .
N8 Zn3 N37 92.0(2) . .
N7 Zn3 N38 163.8(2) . .
N27 Zn3 N38 97.3(2) . .
N8 Zn3 N38 91.3(2) . .
N37 Zn3 N38 77.0(2) . .
N7 Zn3 N28 97.8(2) . .
N27 Zn3 N28 76.27(19) . .
N8 Zn3 N28 95.6(2) . .
N37 Zn3 N28 168.5(2) . .
N38 Zn3 N28 94.20(18) . .
N15 Zn4 N14 78.1(3) . .
N15 Zn4 N4 101.6(4) . .
N14 Zn4 N4 98.2(3) . .
N15 Zn4 N24 166.8(3) . .
N14 Zn4 N24 95.4(3) . .
N4 Zn4 N24 90.7(4) . .
N15 Zn4 N25 96.1(2) . .
N14 Zn4 N25 96.7(3) . .
N4 Zn4 N25 158.8(3) . .
N24 Zn4 N25 73.0(2) . .
N15 Zn4 N5' 98.3(3) . .
N14 Zn4 N5' 172.8(4) . .
N4 Zn4 N5' 76.3(2) . .
N24 Zn4 N5' 89.3(3) . .
N25 Zn4 N5' 89.8(2) . .
N15 Zn4 N5 85.8(3) . .
N14 Zn4 N5 158.4(4) . .
N4 Zn4 N5 70.8(2) . .
N24 Zn4 N5 103.1(3) . .
N25 Zn4 N5 99.2(2) . .
N5' Zn4 N5 15.0(4) . .
N15 Zn4 N4' 85.5(3) . .
N14 Zn4 N4' 91.1(3) . .
N4 Zn4 N4' 16.6(4) . .
N24 Zn4 N4' 106.4(3) . .
N25 Zn4 N4' 172.2(2) . .
N5' Zn4 N4' 82.4(2) . .
N5 Zn4 N4' 73.2(2) . .
C1 N1 C5 114.3(5) . .
C1 N1 Zn1 127.3(5) . .
C5 N1 Zn1 118.4(4) . .
N1 C1 C2 123.5(7) . .
C3 C2 C1 120.3(7) . .
C2 C3 C4 115.3(6) . .
C5 C4 C3 122.8(7) . .
C4 C5 N1 123.7(7) . .
C4 C5 C6 125.0(7) . .
N1 C5 C6 111.3(5) . .
C6 N2 C10 117.0(6) . .
C6 N2 Zn1 115.6(4) . .
C10 N2 Zn1 126.6(4) . .
N2 C6 C7 120.8(6) . .
N2 C6 C5 117.8(6) . .
C7 C6 C5 121.3(6) . .
C6 C7 C8 120.4(6) . .
C9 C8 C7 122.1(7) . .
C11 C9 C8 126.5(7) . .
C11 C9 C10 120.1(6) . .
C8 C9 C10 113.0(6) . .
N2 C10 C9 126.5(6) . .
C11 N3 C12 119.7(5) . .
N3 C11 C9 123.0(6) . .
C17 C12 C13 118.7(6) . .
C17 C12 N3 121.5(5) . .
C13 C12 N3 119.7(6) . .
C12 C13 C14 121.6(6) . .
C15 C14 C13 120.7(6) . .
C14 C15 N10 124.1(6) . .
C14 C15 C16 117.5(6) . .
N10 C15 C16 118.3(6) . .
C17 C16 C15 120.0(7) . .
C16 C17 C12 121.2(6) . .
C22 N4 C18 125.4(7) . .
C22 N4 Zn4 117.4(5) . .
C18 N4 Zn4 117.1(5) . .
C19 C18 N4 113.5(7) . .
C20 C19 C18 127.3(8) . .
C20 C21 C22 126.2(7) . .
C19 C20 C21 113.0(7) . .
N4 C22 C21 114.1(7) . .
N4 C22 C23' 113.9(6) . .
C21 C22 C23' 131.4(6) . .
C22' N4' C18' 113.2(7) . .
C22' N4' Zn4 113.3(6) . .
C18' N4' Zn4 133.4(5) . .
C19' C18' N4' 125.0(8) . .
C18' C19' C20' 113.9(7) . .
C21' C20' C19' 125.6(8) . .
C20' C21' C22' 113.3(8) . .
N4' C22' C21' 126.4(8) . .
N4' C22' C23 120.4(7) . .
C21' C22' C23 111.7(6) . .
C27 N5 C23 116.1(7) . .
C27 N5 Zn4 120.8(5) . .
C23 N5 Zn4 123.2(5) . .
N5 C23 C24 122.7(8) . .
N5 C23 C22' 108.4(6) . .
C24 C23 C22' 128.9(7) . .
C25 C24 C23 117.0(7) . .
C24 C25 C26 123.3(8) . .
C27 C26 C25 115.1(8) . .
C27 C26 C28 120.6(7) . .
C25 C26 C28 123.5(6) . .
N5 C27 C26 125.2(8) . .
C27' N5' C23' 118.4(7) . .
C27' N5' Zn4 129.1(5) . .
C23' N5' Zn4 112.0(5) . .
N5' C23' C24' 121.8(7) . .
N5' C23' C22 119.4(6) . .
C24' C23' C22 118.7(6) . .
C25' C24' C23' 116.9(7) . .
C26' C25' C24' 122.8(7) . .
C27' C26' C25' 116.1(7) . .
C27' C26' C28 123.3(7) . .
C25' C26' C28 120.1(6) . .
N5' C27' C26' 122.4(8) . .
C28 N6 C29 122.3(7) . .
N6 C28 C26' 133.7(7) . .
N6 C28 C26 126.4(7) . .
C26' C28 C26 19.0(8) . .
N6 C29 C30 123.5(7) . .
N6 C29 C34 127.3(6) . .
C30 C29 C34 109.0(6) . .
C31 C30 C29 130.7(7) . .
C30 C31 C32 117.8(6) . .
C31 C32 C33 115.4(6) . .
C31 C32 N10 120.5(6) . .
C33 C32 N10 124.1(6) . .
C34 C33 C32 122.8(7) . .
C33 C34 C29 124.1(6) . .
C35 N7 C39 116.5(8) . .
C35 N7 Zn3 127.5(6) . .
C39 N7 Zn3 115.3(6) . .
C36 C35 N7 128.6(9) . .
C35 C36 C37 117.0(9) . .
C36 C37 C38 118.8(9) . .
C39 C38 C37 117.1(8) . .
N7 C39 C38 121.4(8) . .
N7 C39 C40 116.0(8) . .
C38 C39 C40 122.5(9) . .
C40 N8 C44 118.5(7) . .
C40 N8 Zn3 115.1(5) . .
C44 N8 Zn3 126.0(6) . .
N8 C40 C41 122.6(8) . .
N8 C40 C39 115.6(8) . .
C41 C40 C39 121.7(9) . .
C40 C41 C42 119.6(9) . .
C43 C42 C41 118.4(8) . .
C44 C43 C45 123.9(8) . .
C44 C43 C42 114.8(8) . .
C45 C43 C42 121.3(8) . .
N8 C44 C43 126.2(8) . .
C45 N9 C46 114.8(7) . .
N9 C45 C43 125.4(8) . .
C51 C46 C47 113.1(7) . .
C51 C46 N9 128.8(7) . .
C47 C46 N9 118.1(7) . .
C48 C47 C46 121.4(7) . .
C47 C48 C49 122.2(7) . .
C50 C49 C48 117.5(7) . .
C50 C49 N10 121.2(7) . .
C48 C49 N10 121.4(6) . .
C51 C50 C49 120.2(7) . .
C50 C51 C46 125.5(7) . .
C49 N10 C15 121.2(6) . .
C49 N10 C32 123.7(5) . .
C15 N10 C32 114.0(6) . .
C56 N11 C52 121.8(5) . .
C56 N11 Zn1 116.5(4) . .
C52 N11 Zn1 121.5(4) . .
N11 C52 C53 116.4(6) . .
C54 C53 C52 122.0(5) . .
C53 C54 C55 117.8(6) . .
C56 C55 C54 119.2(6) . .
N11 C56 C55 122.5(5) . .
N11 C56 C57 113.6(5) . .
C55 C56 C57 123.9(6) . .
C57 N12 C61 120.2(5) . .
C57 N12 Zn1 113.8(4) . .
C61 N12 Zn1 125.3(4) . .
N12 C57 C58 119.8(5) . .
N12 C57 C56 118.3(5) . .
C58 C57 C56 121.9(5) . .
C59 C58 C57 118.9(6) . .
C60 C59 C58 119.7(6) . .
C61 C60 C59 119.0(5) . .
C61 C60 C62 121.7(6) . .
C59 C60 C62 119.2(6) . .
C60 C61 N12 122.1(6) . .
C62 N13 C63 118.1(5) . .
N13 C62 C60 125.0(6) . .
C64 C63 C68 121.1(6) . .
C64 C63 N13 119.2(6) . .
C68 C63 N13 119.7(5) . .
C63 C64 C65 120.2(7) . .
C64 C65 C66 118.8(6) . .
C67 C66 C65 119.3(6) . .
C67 C66 N20 122.7(6) . .
C65 C66 N20 118.0(6) . .
C66 C67 C68 124.0(7) . .
C67 C68 C63 116.3(6) . .
C73 N14 C69 122.0(9) . .
C73 N14 Zn4 113.9(7) . .
C69 N14 Zn4 124.0(7) . .
N14 C69 C70 124.1(11) . .
C69 C70 C71 112.6(10) . .
C70 C71 C72 124.8(10) . .
C73 C72 C71 103.9(10) . .
N14 C73 C74 121.3(9) . .
N14 C73 C72 130.7(11) . .
C74 C73 C72 107.7(10) . .
C74 N15 C78 112.3(8) . .
C74 N15 Zn4 116.5(6) . .
C78 N15 Zn4 130.9(5) . .
N15 C74 C75 118.8(9) . .
N15 C74 C73 109.4(9) . .
C75 C74 C73 131.7(9) . .
C76 C75 C74 123.7(8) . .
C75 C76 C77 123.2(9) . .
C78 C77 C79 125.1(7) . .
C78 C77 C76 107.7(7) . .
C79 C77 C76 127.2(8) . .
N15 C78 C77 134.1(7) . .
N16 C79 C77 130.4(7) . .
C79 N16 C80 123.2(6) . .
N16 C80 C85 126.9(7) . .
N16 C80 C81 123.7(7) . .
C85 C80 C81 109.3(6) . .
C82 C81 C80 121.7(7) . .
C83 C82 C81 125.2(6) . .
C82 C83 N20 126.4(6) . .
C82 C83 C84 116.3(6) . .
N20 C83 C84 117.3(6) . .
C85 C84 C83 115.2(6) . .
C80 C85 C84 132.3(7) . .
C86' N17 C90 113.4(6) . .
C86' N17 C86 21.1(6) . .
C90 N17 C86 114.4(6) . .
C86' N17 C90' 110.7(7) . .
C90 N17 C90' 26.1(7) . .
C86 N17 C90' 121.7(7) . .
C86' N17 Zn2 128.6(4) . .
C90 N17 Zn2 118.0(5) . .
C86 N17 Zn2 122.6(4) . .
C90' N17 Zn2 115.6(5) . .
C87 C86 N17 124.3(7) . .
C88 C87 C86 114.7(8) . .
C87 C88 C89 125.5(8) . .
C90 C89 C88 114.7(7) . .
C89 C90 N17 124.0(8) . .
C89 C90 C91 128.2(6) . .
N17 C90 C91 105.4(6) . .
C87' C86' N17 126.8(7) . .
C86' C87' C88' 111.6(8) . .
C87' C88' C89' 127.9(8) . .
C90' C89' C88' 111.5(7) . .
C89' C90' N17 127.2(8) . .
C89' C90' C91 121.6(6) . .
N17 C90' C91 108.3(7) . .
C91 N18 C95 120.5(7) . .
C91 N18 Zn2 113.3(5) . .
C95 N18 Zn2 126.2(5) . .
N18 C91 C92 129.1(8) . .
N18 C91 C90' 119.9(6) . .
C92 C91 C90' 110.4(6) . .
N18 C91 C90 121.1(7) . .
C92 C91 C90 108.5(6) . .
C90' C91 C90 21.3(6) . .
C91 C92 C93 103.9(6) . .
C94 C93 C92 128.9(8) . .
C93 C94 C95 118.5(8) . .
C93 C94 C96 131.1(8) . .
C95 C94 C96 110.3(7) . .
C94 C95 N18 118.9(8) . .
C96 N19 C97 112.0(6) . .
N19 C96 C94 115.5(7) . .
C102 C97 N19 131.3(7) . .
C102 C97 C98 119.3(7) . .
N19 C97 C98 108.9(7) . .
C99 C98 C97 113.0(7) . .
C98 C99 C100 126.4(8) . .
C99 C100 N20 124.5(7) . .
C99 C100 C101 115.9(7) . .
N20 C100 C101 119.6(7) . .
C102 C101 C100 117.4(8) . .
C101 C102 C97 127.0(8) . .
C83 N20 C100 128.2(6) . .
C83 N20 C66 119.5(6) . .
C100 N20 C66 111.4(5) . .
C107 N21 C103 118.1(5) . .
C107 N21 Zn2 116.9(4) . .
C103 N21 Zn2 124.9(4) . .
N21 C103 C104 121.8(6) . .
C103 C104 C105 117.4(6) . .
C106 C105 C104 121.4(6) . .
C107 C106 C105 118.3(6) . .
N21 C107 C106 122.8(6) . .
N21 C107 C108 116.5(5) . .
C106 C107 C108 120.3(5) . .
C108 N22 C112 118.9(5) . .
C108 N22 Zn2 115.6(4) . .
C112 N22 Zn2 124.8(3) . .
N22 C108 C109 120.3(5) . .
N22 C108 C107 114.4(5) . .
C109 C108 C107 125.3(5) . .
C110 C109 C108 119.1(5) . .
C109 C110 C111 122.4(5) . .
C110 C111 C112 116.3(5) . .
C110 C111 C113 126.1(5) . .
C112 C111 C113 117.6(4) . .
N22 C112 C111 123.0(5) . .
C113 N23 C114 120.8(5) . .
N23 C113 C111 126.2(5) . .
N23 C114 C119 126.3(5) . .
N23 C114 C115 117.9(4) . .
C119 C114 C115 115.7(5) . .
C114 C115 C116 123.9(5) . .
C117 C116 C115 117.4(5) . .
C116 C117 C118 120.6(5) . .
C116 C117 N30 121.4(5) . .
C118 C117 N30 118.0(4) . .
C119 C118 C117 118.6(5) . .
C118 C119 C114 123.7(5) . .
C124 N24 C120 120.1(8) . .
C124 N24 Zn4 113.6(6) . .
C120 N24 Zn4 125.7(6) . .
C121 C120 N24 123.7(9) . .
C122 C121 C120 118.4(9) . .
C121 C122 C123 119.0(10) . .
C122 C123 C124 125.8(10) . .
N24 C124 C123 112.4(8) . .
N24 C124 C125 122.4(9) . .
C123 C124 C125 125.2(9) . .
C125 N25 C129 118.9(4) . .
C125 N25 Zn4 116.7(3) . .
C129 N25 Zn4 124.0(4) . .
C126 C125 N25 120.3(4) . .
C126 C125 C124 126.3(6) . .
N25 C125 C124 112.9(6) . .
C127 C126 C125 120.8(5) . .
C126 C127 C128 119.9(5) . .
C129 C128 C127 118.2(4) . .
C129 C128 C130 114.4(5) . .
C127 C128 C130 127.3(5) . .
N25 C129 C128 121.8(5) . .
C130 N26 C131 117.4(7) . .
N26 C130 C128 120.8(7) . .
C132 C131 N26 118.2(7) . .
C132 C131 C136 119.1(6) . .
N26 C131 C136 122.7(6) . .
C133 C132 C131 117.9(7) . .
C132 C133 C134 123.5(7) . .
C135 C134 C133 117.2(6) . .
C135 C134 N30 122.3(7) . .
C133 C134 N30 120.4(6) . .
C136 C135 C134 122.5(7) . .
C135 C136 C131 119.7(6) . .
C137 N27 C141 114.7(6) . .
C137 N27 Zn3 127.7(5) . .
C141 N27 Zn3 117.5(5) . .
N27 C137 C138 120.3(7) . .
C139 C138 C137 124.9(8) . .
C138 C139 C140 118.7(8) . .
C139 C140 C141 117.4(7) . .
N27 C141 C140 123.8(7) . .
N27 C141 C142 113.2(6) . .
C140 C141 C142 123.0(6) . .
C142 N28 C146 119.0(4) . .
C142 N28 Zn3 116.2(3) . .
C146 N28 Zn3 124.5(3) . .
N28 C142 C143 120.9(4) . .
N28 C142 C141 116.1(5) . .
C143 C142 C141 122.8(5) . .
C142 C143 C144 120.4(4) . .
C143 C144 C145 119.1(4) . .
C146 C145 C144 119.7(4) . .
C146 C145 C147 117.2(5) . .
C144 C145 C147 123.0(5) . .
N28 C146 C145 120.9(4) . .
N29 C147 C145 126.6(6) . .
C147 N29 C148 119.7(6) . .
C149 C148 N29 120.9(4) . .
C149 C148 C153 114.4(4) . .
N29 C148 C153 124.6(4) . .
C150 C149 C148 128.2(4) . .
C149 C150 C151 117.6(4) . .
C152 C151 N30 122.9(4) . .
C152 C151 C150 114.3(4) . .
N30 C151 C150 122.7(4) . .
C153 C152 C151 127.7(4) . .
C152 C153 C148 117.7(4) . .
C151 N30 C117 122.7(5) . .
C151 N30 C134 118.8(5) . .
C117 N30 C134 118.3(5) . .
C154 N31 C158 122.3(6) . .
C154 N31 Zn1 124.3(4) . .
C158 N31 Zn1 113.3(4) . .
N31 C154 C155 120.3(6) . .
C156 C155 C154 121.7(6) . .
C155 C156 C157 116.6(7) . .
C156 C157 C158 120.4(6) . .
N31 C158 C157 118.6(6) . .
N31 C158 C159 119.7(6) . .
C157 C158 C159 121.6(5) . .
C159 N32 C163 119.6(4) . .
C159 N32 Zn1 116.0(3) . .
C163 N32 Zn1 123.3(3) . .
N32 C159 C160 120.8(4) . .
N32 C159 C158 113.2(4) . .
C160 C159 C158 126.0(5) . .
C159 C160 C161 119.6(5) . .
C160 C161 C162 119.9(4) . .
C163 C162 C161 118.8(4) . .
C163 C162 C164 119.5(5) . .
C161 C162 C164 121.5(4) . .
N32 C163 C162 121.1(5) . .
N33 C164 C162 124.1(6) . .
C164 N33 C165 118.4(6) . .
C170 C165 N33 123.3(6) . .
C170 C165 C166 116.8(6) . .
N33 C165 C166 119.9(6) . .
C167 C166 C165 120.8(6) . .
C166 C167 C168 120.3(6) . .
C169 C168 C167 117.2(6) . .
C169 C168 N40 123.0(6) . .
C167 C168 N40 119.9(6) . .
C168 C169 C170 124.1(7) . .
C169 C170 C165 120.8(6) . .
C171 N34 C175 122.1(6) . .
C171 N34 Zn2 127.5(5) . .
C175 N34 Zn2 110.3(4) . .
C172 C171 N34 120.5(8) . .
C171 C172 C173 123.0(7) . .
C172 C173 C174 117.3(7) . .
C173 C174 C175 119.8(8) . .
N34 C175 C174 117.3(6) . .
N34 C175 C176 124.1(7) . .
C174 C175 C176 118.5(7) . .
C180 N35 C176 115.2(6) . .
C180 N35 Zn2 124.4(5) . .
C176 N35 Zn2 120.3(4) . .
C177 C176 N35 124.0(7) . .
C177 C176 C175 128.3(7) . .
N35 C176 C175 107.7(6) . .
C176 C177 C178 118.4(8) . .
C177 C178 C179 122.9(7) . .
C180 C179 C181 124.2(7) . .
C180 C179 C178 114.1(6) . .
C181 C179 C178 121.5(7) . .
C179 C180 N35 125.0(7) . .
C181 N36 C182 123.7(6) . .
N36 C181 C179 132.2(7) . .
C183 C182 N36 124.2(7) . .
C183 C182 C187 110.2(5) . .
N36 C182 C187 125.3(6) . .
C182 C183 C184 127.8(7) . .
C183 C184 C185 121.6(7) . .
N40 C185 C186 126.5(6) . .
N40 C185 C184 122.5(7) . .
C186 C185 C184 110.9(5) . .
C187 C186 C185 126.4(7) . .
C186 C187 C182 123.2(7) . .
C188 N37 C192 121.3(7) . .
C188 N37 Zn3 124.0(5) . .
C192 N37 Zn3 114.5(6) . .
N37 C188 C189 122.6(8) . .
C190 C189 C188 116.4(9) . .
C189 C190 C191 121.1(8) . .
C190 C191 C192 118.0(9) . .
N37 C192 C191 120.1(9) . .
N37 C192 C193 117.9(7) . .
C191 C192 C193 119.1(8) . .
N37 C192 C93A 118.2(7) . .
C191 C192 C93A 121.7(8) . .
C193 C192 C93A 17.6(8) . .
C197 N38 C93A 114.0(5) . .
C197 N38 C193 116.2(5) . .
C93A N38 C193 19.6(9) . .
C197 N38 Zn3 128.7(3) . .
C93A N38 Zn3 114.9(4) . .
C193 N38 Zn3 115.0(4) . .
C194 C193 N38 123.4(7) . .
C194 C193 C192 122.6(6) . .
N38 C193 C192 113.2(6) . .
C193 C194 C195 116.3(7) . .
C194 C195 C196 123.2(7) . .
C197 C196 C195 114.5(7) . .
C197 C196 C198 119.6(7) . .
C195 C196 C198 122.3(7) . .
C94A C93A N38 125.6(7) . .
C94A C93A C192 123.4(6) . .
N38 C93A C192 110.8(6) . .
C93A C94A C95A 113.3(7) . .
C94A C95A C96A 127.8(8) . .
C95A C96A C197 111.0(7) . .
C95A C96A C198 121.7(7) . .
C197 C96A C198 125.1(6) . .
N38 C197 C196 125.2(5) . .
N38 C197 C96A 128.0(5) . .
C196 C197 C96A 23.2(9) . .
C198 N39 C199 118.6(6) . .
N39 C198 C96A 132.2(6) . .
N39 C198 C196 126.9(6) . .
C96A C198 C196 21.9(8) . .
N39 C199 C204 131.4(7) . .
N39 C199 C200 119.7(6) . .
C204 C199 C200 108.9(7) . .
C201 C200 C199 129.4(7) . .
C202 C201 C200 117.4(7) . .
C201 C202 C203 117.0(7) . .
C201 C202 N40 120.4(7) . .
C203 C202 N40 122.6(6) . .
C204 C203 C202 124.5(7) . .
C203 C204 C199 122.6(8) . .
C185 N40 C202 126.3(6) . .
C185 N40 C168 117.4(6) . .
C202 N40 C168 115.6(5) . .
F14 B1 F14 177(2) . 6_355
F14 B1 F11 65.0(9) . 6_355
F14 B1 F11 118.2(13) 6_355 6_355
F14 B1 F11 118.2(12) . .
F14 B1 F11 65.0(9) 6_355 .
F11 B1 F11 64.9(9) 6_355 .
F14 B1 F12 78.1(8) . 6_355
F14 B1 F12 100.1(9) 6_355 6_355
F11 B1 F12 95.8(5) 6_355 6_355
F11 B1 F12 140.0(7) . 6_355
F14 B1 F12 100.1(9) . .
F14 B1 F12 78.1(8) 6_355 .
F11 B1 F12 140.0(7) 6_355 .
F11 B1 F12 95.8(5) . .
F12 B1 F12 118.2(12) 6_355 .
F14 B1 F13 50.3(8) . 6_355
F14 B1 F13 127.3(11) 6_355 6_355
F11 B1 F13 110.3(7) 6_355 6_355
F11 B1 F13 124.9(7) . 6_355
F12 B1 F13 94.1(8) 6_355 6_355
F12 B1 F13 50.9(6) . 6_355
F14 B1 F13 127.3(11) . .
F14 B1 F13 50.3(8) 6_355 .
F11 B1 F13 124.9(7) 6_355 .
F11 B1 F13 110.3(7) . .
F12 B1 F13 50.9(6) 6_355 .
F12 B1 F13 94.1(8) . .
F13 B1 F13 114.0(13) 6_355 .
B1 F11 F14 55.6(8) . 6_355
B1 F11 F11 57.6(5) . 6_355
F14 F11 F11 104.5(8) 6_355 6_355
F13 F12 B1 65.5(7) 6_355 .
F13 F12 F14 112.6(9) 6_355 6_355
B1 F12 F14 48.4(6) . 6_355
F14 F13 F12 121.5(15) 6_355 6_355
F14 F13 B1 59.5(11) 6_355 .
F12 F13 B1 63.6(8) 6_355 .
F13 F14 B1 70.2(12) 6_355 .
F13 F14 F11 122.9(16) 6_355 6_355
B1 F14 F11 59.4(10) . 6_355
F13 F14 F12 90.2(13) 6_355 6_355
B1 F14 F12 53.5(8) . 6_355
F11 F14 F12 81.0(10) 6_355 6_355
F23 B2 F22 113.8(7) . .
F23 B2 F21 111.0(7) . .
F22 B2 F21 106.9(7) . .
F23 B2 F24 112.4(7) . .
F22 B2 F24 106.7(7) . .
F21 B2 F24 105.6(6) . .
F33 B3 F32 111.7(7) . .
F33 B3 F34 113.5(6) . .
F32 B3 F34 108.5(7) . .
F33 B3 F31 110.4(7) . .
F32 B3 F31 105.6(5) . .
F34 B3 F31 106.7(7) . .
F43 B4 F44 111.2(8) . .
F43 B4 F41 111.7(6) . .
F44 B4 F41 110.3(6) . .
F43 B4 F42 107.3(6) . .
F44 B4 F42 109.0(6) . .
F41 B4 F42 107.3(7) . .
F52' B5 F53 143.8(8) . .
F52' B5 F51 123.7(7) . .
F53 B5 F51 89.6(7) . .
F52' B5 F51' 115.4(7) . .
F53 B5 F51' 100.3(8) . .
F51 B5 F51' 15.4(9) . .
F52' B5 F54 42.7(7) . .
F53 B5 F54 125.1(7) . .
F51 B5 F54 132.7(8) . .
F51' B5 F54 117.4(8) . .
F52' B5 F53' 112.8(7) . .
F53 B5 F53' 30.9(7) . .
F51 B5 F53' 118.2(7) . .
F51' B5 F53' 130.5(7) . .
F54 B5 F53' 105.0(6) . .
F52' B5 F54' 96.7(7) . .
F53 B5 F54' 86.1(7) . .
F51 B5 F54' 105.4(8) . .
F51' B5 F54' 94.9(8) . .
F54 B5 F54' 54.2(6) . .
F53' B5 F54' 89.8(7) . .
F52' B5 F52 60.6(7) . .
F53 B5 F52 108.0(8) . .
F51 B5 F52 93.9(7) . .
F51' B5 F52 101.0(7) . .
F54 B5 F52 102.5(7) . .
F53' B5 F52 93.1(7) . .
F54' B5 F52 156.3(7) . .
F63 B6 F61 112.5(4) . .
F63 B6 F61' 135.5(5) . .
F61 B6 F61' 86.7(4) . .
F63 B6 F62' 110.1(5) . .
F61 B6 F62' 87.4(4) . .
F61' B6 F62' 110.6(4) . .
F63 B6 F63' 35.3(3) . .
F61 B6 F63' 146.4(3) . .
F61' B6 F63' 111.3(4) . .
F62' B6 F63' 110.5(4) . .
F63 B6 F62 109.6(4) . .
F61 B6 F62 108.5(5) . .
F61' B6 F62 100.5(4) . .
F62' B6 F62 23.6(5) . .
F63' B6 F62 96.2(5) . .
F63 B6 F64 109.5(5) . .
F61 B6 F64 108.5(4) . .
F61' B6 F64 27.6(5) . .
F62' B6 F64 126.7(4) . .
F63' B6 F64 84.0(4) . .
F62 B6 F64 108.1(4) . .
F63 B6 F64' 73.6(5) . .
F61 B6 F64' 39.7(4) . .
F61' B6 F64' 109.4(4) . .
F62' B6 F64' 108.2(4) . .
F63' B6 F64' 106.7(4) . .
F62 B6 F64' 131.6(5) . .
F64 B6 F64' 116.1(4) . .
F73 B7 F72 143.1(9) . .
F73 B7 F74 101.3(8) . .
F72 B7 F74 115.2(7) . .
F73 B7 F71 87.8(8) . .
F72 B7 F71 86.4(7) . .
F74 B7 F71 107.3(9) . .
F72' B7' F73' 113.5(7) . .
F72' B7' F71' 102.6(7) . .
F73' B7' F71' 109.2(7) . .
F72' B7' F74' 96.5(7) . .
F73' B7' F74' 114.0(7) . .
F71' B7' F74' 119.7(8) . .
F82 B8 F83 108.3(9) . .
F82 B8 F84 110.0(9) . .
F83 B8 F84 109.9(10) . .
F82 B8 F81 109.3(9) . .
F83 B8 F81 110.4(8) . .
F84 B8 F81 108.9(9) . .
F91 B9 F93 109.7(9) . .
F91 B9 F92 108.1(8) . .
F93 B9 F92 109.6(10) . .
F91 B9 F94 109.0(9) . .
F93 B9 F94 111.4(9) . .
F92 B9 F94 109.0(10) . .
F131 B13 F134 108.6(8) . .
F131 B13 F132 115.3(8) . .
F134 B13 F132 108.3(7) . .
F131 B13 F133 108.9(8) . .
F134 B13 F133 109.9(8) . .
F132 B13 F133 105.8(8) . .
F113 B11 F111 104.1(8) . .
F113 B11 F114 115.3(7) . .
F111 B11 F114 109.0(7) . .
F113 B11 F112 109.6(8) . .
F111 B11 F112 109.9(8) . .
F114 B11 F112 108.8(8) . .
F104 B10 F103 114.3(9) . .
F104 B10 F101 107.0(8) . .
F103 B10 F101 107.7(10) . .
F104 B10 F102 107.8(9) . .
F103 B10 F102 110.2(6) . .
F101 B10 F102 109.6(10) . .
B10 F103 B10 160.9(15) . 6_556
F124 B12 F121 117.9(7) . .
F124 B12 F122 108.7(7) . .
F121 B12 F122 105.2(7) . .
F124 B12 F123 107.7(9) . .
F121 B12 F123 107.5(7) . .
F122 B12 F123 109.6(8) . .
F144 B14 F143 105.9(6) . .
F144 B14 F142 113.9(7) . .
F143 B14 F142 116.9(7) . .
F144 B14 F141 101.7(7) . .
F143 B14 F141 110.2(8) . .
F142 B14 F141 107.2(7) . .
F154 B15 F153 109.9(9) . .
F154 B15 F152 109.9(9) . .
F153 B15 F152 110.3(9) . .
F154 B15 F151 108.6(8) . .
F153 B15 F151 108.3(8) . .
F152 B15 F151 109.8(9) . .
F161 B16 F164 109.2(10) . .
F161 B16 F163 108.0(9) . .
F164 B16 F163 107.5(9) . .
F161 B16 F162 110.5(9) . .
F164 B16 F162 110.0(10) . .
F163 B16 F162 111.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.130(6) .
Zn1 N1 2.139(5) .
Zn1 N11 2.144(5) .
Zn1 N12 2.150(5) .
Zn1 N31 2.161(5) .
Zn1 N32 2.179(4) .
Zn2 N21 2.117(5) .
Zn2 N17 2.154(5) .
Zn2 N35 2.170(6) .
Zn2 N22 2.179(5) .
Zn2 N34 2.213(6) .
Zn2 N18 2.221(6) .
Zn3 N7 2.078(7) .
Zn3 N27 2.103(6) .
Zn3 N8 2.123(6) .
Zn3 N37 2.141(6) .
Zn3 N38 2.172(5) .
Zn3 N28 2.173(4) .
Zn4 N15 2.037(7) .
Zn4 N14 2.053(7) .
Zn4 N4 2.142(7) .
Zn4 N24 2.185(8) .
Zn4 N25 2.194(5) .
Zn4 N5' 2.200(7) .
Zn4 N5 2.220(7) .
Zn4 N4' 2.290(8) .
N1 C1 1.341(8) .
N1 C5 1.354(8) .
C1 C2 1.412(8) .
C2 C3 1.351(9) .
C3 C4 1.372(9) .
C4 C5 1.340(8) .
C5 C6 1.496(9) .
N2 C6 1.330(7) .
N2 C10 1.364(8) .
C6 C7 1.380(9) .
C7 C8 1.381(8) .
C8 C9 1.373(8) .
C9 C11 1.372(8) .
C9 C10 1.409(9) .
N3 C11 1.256(7) .
N3 C12 1.436(7) .
C12 C17 1.360(9) .
C12 C13 1.376(7) .
C13 C14 1.392(8) .
C14 C15 1.329(9) .
C15 N10 1.433(8) .
C15 C16 1.468(8) .
C16 C17 1.350(9) .
N4 C22 1.355(7) .
N4 C18 1.367(7) .
C18 C19 1.355(8) .
C19 C20 1.353(7) .
C21 C20 1.361(8) .
C21 C22 1.361(8) .
C22 C23' 1.457(11) .
N4' C22' 1.363(7) .
N4' C18' 1.368(8) .
C18' C19' 1.360(8) .
C19' C20' 1.364(7) .
C20' C21' 1.362(8) .
C21' C22' 1.366(8) .
C22' C23 1.555(12) .
N5 C27 1.356(7) .
N5 C23 1.364(8) .
C23 C24 1.371(7) .
C24 C25 1.363(7) .
C25 C26 1.368(8) .
C26 C27 1.365(7) .
C26 C28 1.525(10) .
N5' C27' 1.352(7) .
N5' C23' 1.360(8) .
C23' C24' 1.372(7) .
C24' C25' 1.371(7) .
C25' C26' 1.369(8) .
C26' C27' 1.360(7) .
C26' C28 1.389(9) .
N6 C28 1.219(8) .
N6 C29 1.268(8) .
C29 C30 1.404(9) .
C29 C34 1.421(9) .
C30 C31 1.310(9) .
C31 C32 1.401(9) .
C32 C33 1.426(8) .
C32 N10 1.443(8) .
C33 C34 1.314(9) .
N7 C35 1.341(9) .
N7 C39 1.363(10) .
C35 C36 1.328(12) .
C36 C37 1.377(12) .
C37 C38 1.479(11) .
C38 C39 1.413(12) .
C39 C40 1.425(11) .
N8 C40 1.332(11) .
N8 C44 1.375(9) .
C40 C41 1.375(11) .
C41 C42 1.460(11) .
C42 C43 1.451(11) .
C43 C44 1.390(10) .
C43 C45 1.427(10) .
N9 C45 1.253(9) .
N9 C46 1.414(9) .
C46 C51 1.365(9) .
C46 C47 1.410(9) .
C47 C48 1.323(9) .
C48 C49 1.377(9) .
C49 C50 1.333(9) .
C49 N10 1.406(8) .
C50 C51 1.327(9) .
N11 C56 1.345(7) .
N11 C52 1.347(7) .
C52 C53 1.430(8) .
C53 C54 1.378(8) .
C54 C55 1.391(7) .
C55 C56 1.359(8) .
C56 C57 1.470(7) .
N12 C57 1.332(7) .
N12 C61 1.354(6) .
C57 C58 1.407(8) .
C58 C59 1.381(7) .
C59 C60 1.373(8) .
C60 C61 1.349(8) .
C60 C62 1.494(7) .
N13 C62 1.234(7) .
N13 C63 1.442(7) .
C63 C64 1.323(8) .
C63 C68 1.430(9) .
C64 C65 1.394(8) .
C65 C66 1.423(9) .
C66 C67 1.291(8) .
C66 N20 1.480(7) .
C67 C68 1.384(7) .
N14 C73 1.265(13) .
N14 C69 1.281(12) .
C69 C70 1.422(12) .
C70 C71 1.484(15) .
C71 C72 1.517(16) .
C72 C73 1.474(13) .
C73 C74 1.446(14) .
N15 C74 1.375(10) .
N15 C78 1.378(10) .
C74 C75 1.423(13) .
C75 C76 1.315(11) .
C76 C77 1.430(10) .
C77 C78 1.400(11) .
C77 C79 1.408(10) .
C79 N16 1.224(9) .
N16 C80 1.316(8) .
C80 C85 1.322(9) .
C80 C81 1.482(9) .
C81 C82 1.357(9) .
C82 C83 1.318(9) .
C83 N20 1.336(8) .
C83 C84 1.467(8) .
C84 C85 1.367(9) .
N17 C86' 1.364(7) .
N17 C90 1.373(7) .
N17 C86 1.373(7) .
N17 C90' 1.378(7) .
C86 C87 1.359(8) .
C87 C88 1.358(7) .
C88 C89 1.367(8) .
C89 C90 1.350(8) .
C90 C91 1.701(12) .
C86' C87' 1.360(8) .
C87' C88' 1.361(7) .
C88' C89' 1.366(8) .
C89' C90' 1.352(8) .
C90' C91 1.644(12) .
N18 C91 1.223(9) .
N18 C95 1.363(9) .
C91 C92 1.415(10) .
C92 C93 1.501(10) .
C93 C94 1.219(10) .
C94 C95 1.351(10) .
C94 C96 1.428(10) .
N19 C96 1.417(9) .
N19 C97 1.438(9) .
C97 C102 1.324(10) .
C97 C98 1.462(10) .
C98 C99 1.369(9) .
C99 C100 1.377(10) .
C100 N20 1.428(9) .
C100 C101 1.462(10) .
C101 C102 1.295(9) .
N21 C107 1.346(6) .
N21 C103 1.364(7) .
C103 C104 1.372(6) .
C104 C105 1.385(7) .
C105 C106 1.355(7) .
C106 C107 1.355(6) .
C107 C108 1.469(8) .
N22 C108 1.347(5) .
N22 C112 1.356(6) .
C108 C109 1.369(6) .
C109 C110 1.353(6) .
C110 C111 1.363(5) .
C111 C112 1.364(6) .
C111 C113 1.401(7) .
N23 C113 1.285(6) .
N23 C114 1.367(6) .
C114 C119 1.382(5) .
C114 C115 1.383(6) .
C115 C116 1.387(6) .
C116 C117 1.387(5) .
C117 C118 1.404(6) .
C117 N30 1.430(7) .
C118 C119 1.357(6) .
N24 C124 1.314(11) .
N24 C120 1.387(10) .
C120 C121 1.284(12) .
C121 C122 1.260(12) .
C122 C123 1.357(11) .
C123 C124 1.360(12) .
C124 C125 1.371(9) .
N25 C125 1.344(6) .
N25 C129 1.349(5) .
C125 C126 1.342(6) .
C126 C127 1.342(6) .
C127 C128 1.363(6) .
C128 C129 1.353(6) .
C128 C130 1.442(8) .
N26 C130 1.310(8) .
N26 C131 1.427(8) .
C131 C132 1.405(9) .
C131 C136 1.430(9) .
C132 C133 1.373(9) .
C133 C134 1.399(9) .
C134 C135 1.371(8) .
C134 N30 1.437(8) .
C135 C136 1.356(8) .
N27 C137 1.394(8) .
N27 C141 1.418(9) .
C137 C138 1.402(10) .
C138 C139 1.329(10) .
C139 C140 1.393(10) .
C140 C141 1.434(10) .
C141 C142 1.486(8) .
N28 C142 1.342(5) .
N28 C146 1.351(5) .
C142 C143 1.343(5) .
C143 C144 1.357(5) .
C144 C145 1.358(5) .
C145 C146 1.353(5) .
C145 C147 1.480(7) .
C147 N29 1.278(8) .
N29 C148 1.361(6) .
C148 C149 1.347(5) .
C148 C153 1.387(5) .
C149 C150 1.330(5) .
C150 C151 1.393(5) .
C151 C152 1.352(5) .
C151 N30 1.386(6) .
C152 C153 1.337(5) .
N31 C154 1.328(7) .
N31 C158 1.347(7) .
C154 C155 1.391(9) .
C155 C156 1.390(8) .
C156 C157 1.400(8) .
C157 C158 1.438(9) .
C158 C159 1.464(7) .
N32 C159 1.337(5) .
N32 C163 1.344(5) .
C159 C160 1.345(5) .
C160 C161 1.359(5) .
C161 C162 1.362(6) .
C162 C163 1.351(5) .
C162 C164 1.499(7) .
C164 N33 1.225(7) .
N33 C165 1.400(8) .
C165 C170 1.370(8) .
C165 C166 1.413(8) .
C166 C167 1.377(8) .
C167 C168 1.409(9) .
C168 C169 1.322(8) .
C168 N40 1.433(8) .
C169 C170 1.367(8) .
N34 C171 1.361(8) .
N34 C175 1.377(9) .
C171 C172 1.320(10) .
C172 C173 1.389(11) .
C173 C174 1.414(9) .
C174 C175 1.433(10) .
C175 C176 1.527(9) .
N35 C180 1.355(7) .
N35 C176 1.389(9) .
C176 C177 1.265(10) .
C177 C178 1.333(8) .
C178 C179 1.414(9) .
C179 C180 1.314(9) .
C179 C181 1.407(8) .
N36 C181 1.253(8) .
N36 C182 1.331(7) .
C182 C183 1.316(9) .
C182 C187 1.466(9) .
C183 C184 1.397(8) .
C184 C185 1.429(9) .
C185 N40 1.323(7) .
C185 C186 1.377(9) .
C186 C187 1.335(8) .
N37 C188 1.318(10) .
N37 C192 1.334(10) .
C188 C189 1.396(10) .
C189 C190 1.385(12) .
C190 C191 1.387(12) .
C191 C192 1.406(10) .
C192 C193 1.492(12) .
C192 C93A 1.535(12) .
N38 C197 1.343(5) .
N38 C93A 1.364(6) .
N38 C193 1.366(6) .
C193 C194 1.360(7) .
C194 C195 1.368(8) .
C195 C196 1.380(7) .
C196 C197 1.366(7) .
C196 C198 1.474(11) .
C93A C94A 1.362(8) .
C94A C95A 1.366(8) .
C95A C96A 1.370(7) .
C96A C197 1.371(7) .
C96A C198 1.396(10) .
N39 C198 1.203(8) .
N39 C199 1.341(9) .
C199 C204 1.392(9) .
C199 C200 1.430(10) .
C200 C201 1.361(10) .
C201 C202 1.340(8) .
C202 C203 1.384(10) .
C202 N40 1.389(9) .
C203 C204 1.354(10) .
B1 F14 1.231(17) .
B1 F14 1.231(17) 6_355
B1 F11 1.285(12) 6_355
B1 F11 1.285(12) .
B1 F12 1.322(9) 6_355
B1 F12 1.322(9) .
B1 F13 1.343(13) 6_355
B1 F13 1.343(13) .
F11 F14 1.353(17) 6_355
F11 F11 1.378(15) 6_355
F12 F13 1.146(14) 6_355
F12 F14 1.610(17) 6_355
F13 F14 1.099(17) 6_355
F13 F12 1.146(14) 6_355
F14 F13 1.099(17) 6_355
F14 F11 1.353(17) 6_355
F14 F12 1.610(17) 6_355
B2 F23 1.299(10) .
B2 F22 1.373(10) .
B2 F21 1.391(9) .
B2 F24 1.447(8) .
B3 F33 1.320(10) .
B3 F32 1.379(9) .
B3 F34 1.386(10) .
B3 F31 1.453(9) .
B4 F43 1.362(8) .
B4 F44 1.368(10) .
B4 F41 1.380(9) .
B4 F42 1.425(9) .
B5 F52' 1.357(7) .
B5 F53 1.359(7) .
B5 F51 1.379(7) .
B5 F51' 1.382(7) .
B5 F54 1.390(8) .
B5 F53' 1.401(7) .
B5 F54' 1.413(8) .
B5 F52 1.428(7) .
B6 F63 1.355(3) .
B6 F61 1.356(4) .
B6 F61' 1.357(4) .
B6 F62' 1.360(4) .
B6 F63' 1.363(4) .
B6 F62 1.368(4) .
B6 F64 1.370(4) .
B6 F64' 1.370(4) .
B7 F73 1.380(8) .
B7 F72 1.382(7) .
B7 F74 1.384(8) .
B7 F71 1.386(8) .
B7' F72' 1.381(8) .
B7' F73' 1.383(7) .
B7' F71' 1.385(8) .
B7' F74' 1.388(8) .
B8 F82 1.357(8) .
B8 F83 1.359(7) .
B8 F84 1.361(7) .
B8 F81 1.365(8) .
B9 F91 1.359(8) .
B9 F93 1.361(7) .
B9 F92 1.361(8) .
B9 F94 1.364(8) .
B13 F131 1.346(7) .
B13 F134 1.349(8) .
B13 F132 1.351(7) .
B13 F133 1.375(8) .
B11 F113 1.338(8) .
B11 F111 1.351(7) .
B11 F114 1.357(7) .
B11 F112 1.379(8) .
B10 F104 1.365(8) .
B10 F103 1.366(6) .
B10 F101 1.368(8) .
B10 F102 1.369(8) .
F103 B10 1.366(6) 6_556
B12 F124 1.353(7) .
B12 F121 1.354(7) .
B12 F122 1.360(7) .
B12 F123 1.378(8) .
B14 F144 1.343(7) .
B14 F143 1.343(7) .
B14 F142 1.356(7) .
B14 F141 1.383(8) .
B15 F154 1.361(8) .
B15 F153 1.363(8) .
B15 F152 1.365(8) .
B15 F151 1.366(8) .
B16 F161 1.362(8) .
B16 F164 1.363(7) .
B16 F163 1.363(8) .
B16 F162 1.364(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 -0.048 0.766 0.099 36877 7160 ' '
