# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_10s5
_database_code_depnum_ccdc_archive 'CCDC 1515722'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C204 H158 B8 F32 N40 O7 Zn4'
_chemical_formula_weight         4237.66

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   47.6161(17)
_cell_length_b                   31.7486(11)
_cell_length_c                   56.289(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3046(16)
_cell_angle_gamma                90.00
_cell_volume                     79279(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17376
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            809100
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_sigmaI/netI    0.5911
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             69557
_reflns_number_gt                6350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_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 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         69557
_refine_ls_number_parameters     2723
_refine_ls_number_restraints     5232
_refine_ls_R_factor_all          0.3793
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2895
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_
_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
_geom_angle_publ_flag
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) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048

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 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_news22
_database_code_depnum_ccdc_archive 'CCDC 1515723'
_audit_update_record             
;
2017-11-08 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C206 H163 B3.50 F14 I4.50 N41 O8 Zn4'
_chemical_formula_weight         4477.14

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'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   47.061(2)
_cell_length_b                   32.0425(14)
_cell_length_c                   55.568(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4064(10)
_cell_angle_gamma                90.00
_cell_volume                     78535(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.83

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18016
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            266141
_diffrn_reflns_av_R_equivalents  0.1617
_diffrn_reflns_av_sigmaI/netI    0.6310
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             68982
_reflns_number_gt                11069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc 
 [0.00000+1.00000exp(6.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0750P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         68982
_refine_ls_number_parameters     2704
_refine_ls_number_restraints     1514
_refine_ls_R_factor_all          0.2945
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2659
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.545957(19) 0.24841(3) 0.362086(14) 0.0766(3) Uani 1 1 d . . .
Zn2 Zn 0.59932(2) 0.00812(3) 0.059323(19) 0.1095(4) Uani 1 1 d . . .
Zn3 Zn 0.19504(2) 0.14170(3) 0.065392(18) 0.0927(4) Uani 1 1 d . . .
Zn4 Zn 0.47068(3) 0.58341(3) 0.05387(2) 0.1237(5) Uani 1 1 d . . .
I1 I 1.0000 -0.25186(2) 0.2500 0.0775(3) Uani 1 2 d S . .
I2 I 1.033917(17) -0.37753(2) 0.093434(12) 0.0907(3) Uani 0.75 1 d P . .
B2 B 1.033917(17) -0.37753(2) 0.093434(12) 0.0907(3) Uani 0.25 1 d PD . .
F21 F 1.0110(2) -0.3605(5) 0.0990(3) 0.148(8) Uiso 0.25 1 d PD . .
F22 F 1.0588(3) -0.3775(5) 0.1129(2) 0.136(7) Uiso 0.25 1 d PD . .
F23 F 1.0271(4) -0.4141(3) 0.0824(3) 0.144(7) Uiso 0.25 1 d PD . .
F24 F 1.0390(3) -0.3518(4) 0.0761(2) 0.152(8) Uiso 0.25 1 d PD . .
I3 I 0.316313(14) 0.18454(2) 0.097237(11) 0.0781(2) Uani 0.75 1 d P . .
B3 B 0.316313(14) 0.18454(2) 0.097237(11) 0.0781(2) Uani 0.25 1 d PD . .
F31 F 0.3109(4) 0.1547(4) 0.0810(3) 0.186(10) Uiso 0.25 1 d PD . .
F32 F 0.3128(4) 0.1648(5) 0.1174(2) 0.197(10) Uiso 0.25 1 d PD . .
F33 F 0.3384(2) 0.2060(4) 0.1019(3) 0.112(6) Uiso 0.25 1 d PD . .
F34 F 0.2936(3) 0.2122(4) 0.0916(4) 0.177(9) Uiso 0.25 1 d PD . .
I4 I 0.45603(2) 0.42670(3) 0.089094(18) 0.0834(4) Uani 0.50 1 d P . .
B4 B 0.45603(2) 0.42670(3) 0.089094(18) 0.0834(4) Uani 0.50 1 d P . .
F41 F 0.4609(2) 0.3854(3) 0.09441(16) 0.125(3) Uani 0.50 1 d PU . .
F42 F 0.4533(2) 0.4433(3) 0.10665(17) 0.121(3) Uani 0.50 1 d PU . .
F43 F 0.4248(2) 0.4238(3) 0.07027(17) 0.145(4) Uani 0.50 1 d PU . .
F44 F 0.4690(2) 0.4399(3) 0.07804(17) 0.129(4) Uani 0.50 1 d PU . .
I5 I 0.60777(2) 0.50365(3) 0.023409(18) 0.1731(5) Uani 0.83 1 d P . .
B5 B 0.60777(2) 0.50365(3) 0.023409(18) 0.1731(5) Uani 0.08 1 d PD . .
F51 F 0.6106(5) 0.5461(3) 0.0290(4) 0.053(7) Uiso 0.08 1 d PDU . .
F53 F 0.5876(4) 0.4948(7) 0.0000(3) 0.049(7) Uiso 0.08 1 d PDU . .
F52 F 0.6384(3) 0.4899(7) 0.0274(4) 0.035(6) Uiso 0.08 1 d PDU . .
F54 F 0.6042(4) 0.4828(6) 0.0443(3) 0.059(7) Uiso 0.08 1 d PDU . .
I6 I 0.67284(2) -0.11769(3) 0.03990(2) 0.1589(5) Uani 0.75 1 d P . .
B6 B 0.67284(2) -0.11769(3) 0.03990(2) 0.1589(5) Uani 0.17 1 d PD . .
F61 F 0.6511(3) -0.0877(4) 0.0275(3) 0.082(6) Uiso 0.17 1 d PDU . .
F62 F 0.7016(3) -0.0985(5) 0.0508(3) 0.087(6) Uiso 0.17 1 d PDU . .
F63 F 0.6686(4) -0.1331(6) 0.0622(2) 0.128(7) Uiso 0.17 1 d PDU . .
F64 F 0.6749(4) -0.1494(4) 0.0240(3) 0.093(6) Uiso 0.17 1 d PDU . .
I7 I 0.96536(7) -0.25903(8) -0.05988(7) 0.1991(14) Uani 0.25 1 d P . .
B7 B 0.96536(7) -0.25903(8) -0.05988(7) 0.1991(14) Uani 0.42 1 d PD . .
F71 F 0.9447(3) -0.2725(7) -0.0525(3) 0.185(5) Uiso 0.21 1 d PDU A 1
F72 F 0.9768(4) -0.2959(4) -0.0691(4) 0.199(5) Uiso 0.21 1 d PDU A 1
F73 F 0.9911(3) -0.2476(6) -0.0413(3) 0.176(5) Uiso 0.21 1 d PDU A 1
F74 F 0.9586(5) -0.2392(5) -0.0826(2) 0.179(5) Uiso 0.21 1 d PDU A 1
F71' F 0.9502(3) -0.2519(7) -0.0451(3) 0.183(5) Uiso 0.21 1 d PDU A 2
F72' F 0.9896(3) -0.2331(5) -0.0539(4) 0.199(5) Uiso 0.21 1 d PDU A 2
F73' F 0.9837(4) -0.2942(4) -0.0488(4) 0.189(5) Uiso 0.21 1 d PDU A 2
F74' F 0.9501(5) -0.2662(7) -0.0844(2) 0.183(5) Uiso 0.21 1 d PDU A 2
I8 I 0.54139(9) 0.12938(13) -0.01113(8) 0.163(2) Uani 0.17 1 d P . .
B8 B 0.54139(9) 0.12938(13) -0.01113(8) 0.163(2) Uani 0.17 1 d PD . .
F81 F 0.5710(3) 0.1136(6) 0.0020(4) 0.201(8) Uiso 0.17 1 d PDU . .
F82 F 0.5446(4) 0.1373(7) -0.0340(2) 0.151(7) Uiso 0.17 1 d PDU . .
F83 F 0.5438(5) 0.1688(4) 0.0006(4) 0.145(7) Uiso 0.17 1 d PDU . .
F84 F 0.5248(3) 0.1064(6) -0.0040(4) 0.143(7) Uiso 0.17 1 d PDU . .
B9 B 0.6107(3) 0.2439(4) -0.0133(3) 0.153(5) Uiso 0.17 1 d PDU B 1
F91 F 0.6159(5) 0.2767(5) -0.0269(3) 0.185(6) Uiso 0.17 1 d PDU B 1
F92 F 0.5808(3) 0.2455(8) -0.0172(4) 0.159(6) Uiso 0.17 1 d PDU B 1
F93 F 0.6250(5) 0.2493(7) 0.0121(2) 0.152(6) Uiso 0.17 1 d PDU B 1
F94 F 0.6224(5) 0.2088(5) -0.0197(4) 0.178(6) Uiso 0.17 1 d PDU B 1
O31W O 0.6005(3) 0.2497(4) -0.0062(2) 0.145(4) Uiso 0.50 1 d PU C 2
B10 B 0.56205(14) 0.4012(2) 0.07839(14) 0.119(6) Uiso 0.33 1 d PDU . .
F101 F 0.5599(2) 0.4361(2) 0.09088(18) 0.135(4) Uiso 0.33 1 d PDU . .
F102 F 0.59056(15) 0.3886(3) 0.0868(2) 0.121(4) Uiso 0.33 1 d PDU . .
F103 F 0.5600(3) 0.4114(5) 0.05347(15) 0.259(6) Uiso 0.33 1 d PDU . .
F104 F 0.53933(17) 0.3748(3) 0.0773(2) 0.109(4) Uiso 0.33 1 d PDU . .
B11 B 0.2255(3) 0.1545(4) -0.0839(3) 0.165(5) Uiso 0.17 1 d PDU D 1
F111 F 0.2025(3) 0.1763(5) -0.0826(3) 0.074(5) Uiso 0.17 1 d PDU D 1
F112 F 0.2427(5) 0.1435(7) -0.0586(3) 0.177(6) Uiso 0.17 1 d PDU D 1
F113 F 0.2392(4) 0.1813(5) -0.0958(4) 0.157(5) Uiso 0.17 1 d PDU D 1
F114 F 0.2228(5) 0.1171(4) -0.0951(3) 0.127(6) Uiso 0.17 1 d PDU D 1
N800 N 0.2863(3) 0.1867(6) -0.1139(3) 0.254(7) Uiso 0.50 1 d PDU E 2
C800 C 0.2662(3) 0.1695(7) -0.1057(4) 0.210(5) Uiso 0.50 1 d PDU E 2
C801 C 0.2377(3) 0.1521(6) -0.1020(3) 0.167(5) Uiso 0.50 1 d PDU E 2
H80A H 0.2425 0.1434 -0.0841 0.251 Uiso 0.50 1 calc PR E 2
H80B H 0.2302 0.1280 -0.1133 0.251 Uiso 0.50 1 calc PR E 2
H80C H 0.2220 0.1737 -0.1062 0.251 Uiso 0.50 1 calc PR E 2
B12 B 0.3374(3) 0.0728(4) 0.0365(3) 0.135(7) Uiso 0.25 1 d PDU . .
F121 F 0.3261(3) 0.1069(4) 0.0432(3) 0.134(5) Uiso 0.25 1 d PDU . .
F122 F 0.3127(3) 0.0528(5) 0.0211(3) 0.180(6) Uiso 0.25 1 d PDU . .
F123 F 0.3590(3) 0.0894(6) 0.0280(3) 0.192(6) Uiso 0.25 1 d PDU . .
F124 F 0.3548(3) 0.0437(4) 0.0507(3) 0.149(5) Uiso 0.25 1 d PDU . .
B13 B 0.2824(3) 0.5446(5) -0.0789(3) 0.127(8) Uiso 0.08 1 d PDU . .
F131 F 0.2946(4) 0.5763(6) -0.0888(4) 0.141(7) Uiso 0.08 1 d PDU . .
F132 F 0.2726(6) 0.5135(5) -0.0964(4) 0.121(7) Uiso 0.08 1 d PDU . .
F133 F 0.3051(4) 0.5323(8) -0.0573(4) 0.131(7) Uiso 0.08 1 d PDU . .
F134 F 0.2596(4) 0.5602(9) -0.0717(5) 0.122(7) Uiso 0.08 1 d PDU . .
B15 B 0.9665(3) 0.0104(4) 0.2036(3) 0.175(7) Uiso 0.17 1 d PDU . .
F151 F 0.9721(5) 0.0521(4) 0.2039(5) 0.205(7) Uiso 0.17 1 d PDU . .
F152 F 0.9383(3) 0.0095(8) 0.2045(4) 0.213(7) Uiso 0.17 1 d PDU . .
F153 F 0.9676(5) -0.0059(7) 0.1816(3) 0.172(7) Uiso 0.17 1 d PDU . .
F154 F 0.9853(4) -0.0120(6) 0.2227(3) 0.163(7) Uiso 0.17 1 d PDU . .
B16 B 0.4603(3) -0.0016(4) 0.0916(2) 0.114(6) Uiso 0.33 1 d PDU . .
F161 F 0.4556(3) 0.0359(3) 0.0802(2) 0.117(4) Uiso 0.33 1 d PDU . .
F162 F 0.4351(2) -0.0202(4) 0.0878(2) 0.125(4) Uiso 0.33 1 d PDU . .
F163 F 0.4685(4) 0.0016(6) 0.1194(2) 0.257(6) Uiso 0.33 1 d PDU . .
F164 F 0.4842(2) -0.0205(4) 0.0910(2) 0.133(4) Uiso 0.33 1 d PDU . .
B17 B 0.1283(3) 0.3577(4) -0.2945(2) 0.141(7) Uiso 0.17 1 d PDU . .
F171 F 0.1133(5) 0.3220(5) -0.3045(4) 0.202(7) Uiso 0.17 1 d PDU . .
F172 F 0.1229(4) 0.3685(7) -0.2734(3) 0.157(7) Uiso 0.17 1 d PDU . .
F173 F 0.1235(5) 0.3856(5) -0.3128(3) 0.138(6) Uiso 0.17 1 d PDU . .
F174 F 0.1572(3) 0.3468(7) -0.2849(4) 0.164(7) Uiso 0.17 1 d PDU . .
N1 N 0.51731(12) 0.25812(17) 0.38434(9) 0.077(2) Uani 1 1 d . . .
N2 N 0.50588(12) 0.21620(17) 0.34079(10) 0.076(2) Uani 1 1 d . . .
N3 N 0.45092(12) 0.12293(17) 0.27267(10) 0.083(2) Uani 1 1 d . . .
N6 N 0.55288(13) 0.0380(2) 0.15833(12) 0.116(3) Uani 1 1 d . . .
N7 N 0.17211(12) 0.10966(16) 0.02947(10) 0.085(2) Uani 1 1 d . G .
N8 N 0.22852(13) 0.10010(18) 0.06229(11) 0.090(2) Uani 1 1 d . G .
N9 N 0.32648(13) 0.04134(19) 0.09832(11) 0.096(3) Uani 1 1 d . . .
N10 N 0.44277(12) 0.05938(18) 0.17557(9) 0.087(2) Uani 1 1 d . . .
N11 N 0.58071(12) 0.28932(17) 0.38460(9) 0.081(2) Uani 1 1 d . . .
N12 N 0.53435(11) 0.30584(16) 0.34132(8) 0.0638(19) Uani 1 1 d . . .
N13 N 0.46960(11) 0.38758(17) 0.27266(9) 0.072(2) Uani 1 1 d . . .
N16 N 0.29985(13) 0.2418(2) 0.16362(11) 0.115(3) Uani 1 1 d . G .
N19 N 0.36855(15) 0.48837(18) 0.09286(11) 0.102(3) Uani 1 1 d . . .
N21 N 0.56682(12) 0.19477(17) 0.38347(9) 0.071(2) Uani 1 1 d . . .
N20 N 0.37654(12) 0.38097(18) 0.17469(10) 0.082(2) Uani 1 1 d . . .
N22 N 0.57232(11) 0.22271(16) 0.34074(10) 0.072(2) Uani 1 1 d . . .
N23 N 0.61052(12) 0.23171(18) 0.27064(9) 0.078(2) Uani 1 1 d . . .
N32 N 0.48586(11) 0.52837(16) 0.03923(10) 0.101(3) Uani 1 1 d D . .
N33 N 0.47502(12) 0.38565(18) 0.01930(10) 0.084(2) Uani 1 1 d U . .
N35 N 0.55082(12) 0.00914(18) 0.04314(10) 0.083(2) Uani 1 1 d . F .
N36 N 0.45688(14) 0.08504(19) 0.02311(10) 0.096(3) Uani 1 1 d . . .
N37 N 0.16150(11) 0.18867(15) 0.06242(10) 0.099(3) Uani 1 1 d D G .
N38 N 0.21133(9) 0.19554(14) 0.05002(9) 0.075(2) Uani 1 1 d D G .
N39 N 0.28919(11) 0.25933(17) 0.02932(9) 0.074(2) Uani 1 1 d . . .
N40 N 0.40469(11) 0.24249(17) 0.01824(9) 0.070(2) Uani 1 1 d . . .
N30 N 0.59197(12) 0.30151(17) 0.17375(10) 0.079(2) Uani 1 1 d . . .
N29 N 0.61219(13) 0.20887(19) 0.09526(11) 0.094(2) Uani 1 1 d . F .
C1 C 0.52204(15) 0.2833(2) 0.40480(11) 0.075(3) Uani 1 1 d . . .
H1A H 0.5395 0.3007 0.4100 0.090 Uiso 1 1 calc R . .
C2 C 0.50281(16) 0.2849(2) 0.41829(13) 0.086(3) Uani 1 1 d . . .
H2A H 0.5074 0.3024 0.4329 0.103 Uiso 1 1 calc R . .
C3 C 0.47786(15) 0.2622(2) 0.41126(12) 0.078(3) Uani 1 1 d . . .
H3A H 0.4641 0.2641 0.4203 0.093 Uiso 1 1 calc R . .
C4 C 0.47215(15) 0.2353(2) 0.39008(12) 0.077(3) Uani 1 1 d . . .
H4A H 0.4550 0.2174 0.3851 0.092 Uiso 1 1 calc R . .
C5 C 0.49158(17) 0.2354(2) 0.37698(12) 0.073(3) Uani 1 1 d . . .
C6 C 0.48774(15) 0.2093(2) 0.35269(12) 0.068(3) Uani 1 1 d . . .
C7 C 0.46329(15) 0.18037(19) 0.34558(12) 0.074(3) Uani 1 1 d . . .
H7A H 0.4512 0.1752 0.3559 0.089 Uiso 1 1 calc R . .
C8 C 0.45834(16) 0.1594(2) 0.32137(12) 0.082(3) Uani 1 1 d . . .
H8A H 0.4426 0.1394 0.3150 0.098 Uiso 1 1 calc R . .
C9 C 0.47715(16) 0.1693(2) 0.30786(11) 0.070(3) Uani 1 1 d . . .
C10 C 0.50125(15) 0.1956(2) 0.31791(12) 0.076(3) Uani 1 1 d . . .
H10A H 0.5150 0.1998 0.3090 0.092 Uiso 1 1 calc R . .
C11 C 0.47252(16) 0.1493(2) 0.28335(12) 0.078(3) Uani 1 1 d . . .
H11A H 0.4861 0.1559 0.2747 0.094 Uiso 1 1 calc R . .
C12 C 0.44857(16) 0.1096(2) 0.24764(12) 0.080(2) Uani 1 1 d U . .
C13 C 0.43913(17) 0.0683(2) 0.24203(13) 0.097(3) Uani 1 1 d U . .
H13A H 0.4342 0.0518 0.2542 0.116 Uiso 1 1 calc R . .
C14 C 0.43691(17) 0.0511(2) 0.21765(13) 0.101(3) Uani 1 1 d U . .
H14A H 0.4313 0.0229 0.2133 0.122 Uiso 1 1 calc R . .
C15 C 0.44352(16) 0.0783(2) 0.20060(13) 0.083(2) Uani 1 1 d U . .
C16 C 0.45102(14) 0.1193(2) 0.20637(11) 0.071(2) Uani 1 1 d U . .
H16A H 0.4542 0.1369 0.1938 0.086 Uiso 1 1 calc R . .
C17 C 0.45389(15) 0.1351(2) 0.22938(11) 0.070(2) Uani 1 1 d U . .
H17A H 0.4595 0.1634 0.2332 0.084 Uiso 1 1 calc R . .
N4 N 0.64604(14) -0.0031(3) 0.08222(12) 0.154(3) Uani 1 1 d DU F .
C18 C 0.66816(18) -0.0113(3) 0.07289(16) 0.174(3) Uani 1 1 d DU . .
H18A H 0.6633 -0.0115 0.0548 0.208 Uiso 1 1 calc R F .
C19 C 0.69861(19) -0.0198(4) 0.08890(16) 0.190(3) Uani 1 1 d DU F .
H19A H 0.7136 -0.0279 0.0820 0.227 Uiso 1 1 calc R . .
C20 C 0.70510(19) -0.0158(4) 0.11475(17) 0.198(4) Uani 1 1 d DU . .
H20A H 0.7255 -0.0173 0.1261 0.237 Uiso 1 1 calc R F .
C21 C 0.68225(18) -0.0095(4) 0.12453(17) 0.189(3) Uani 1 1 d DU F .
H21A H 0.6868 -0.0094 0.1426 0.227 Uiso 1 1 calc R . .
C22 C 0.65231(17) -0.0032(3) 0.10802(15) 0.161(3) Uani 1 1 d DU . .
N5 N 0.6020(2) 0.0072(6) 0.1026(2) 0.102(4) Uiso 0.33 1 d PDU F 1
C23 C 0.6295(2) -0.0075(7) 0.1195(2) 0.103(4) Uiso 0.33 1 d PDU F 1
C24 C 0.6272(3) -0.0100(7) 0.1441(2) 0.100(4) Uiso 0.33 1 d PDU F 1
H24A H 0.6453 -0.0187 0.1572 0.120 Uiso 0.33 1 calc PR F 1
C25 C 0.6034(3) -0.0020(7) 0.1525(2) 0.101(4) Uiso 0.33 1 d PDU F 1
H25A H 0.6040 -0.0040 0.1697 0.121 Uiso 0.33 1 calc PR F 1
C26 C 0.5788(3) 0.0094(7) 0.1318(2) 0.095(4) Uiso 0.33 1 d PDU F 1
C27 C 0.5758(3) 0.0158(7) 0.1068(3) 0.098(4) Uiso 0.33 1 d PDU F 1
H27A H 0.5577 0.0251 0.0940 0.118 Uiso 0.33 1 calc PR F 1
N5A N 0.59890(17) 0.0141(3) 0.09723(15) 0.093(3) Uiso 0.67 1 d PDU F 2
C23A C 0.6274(2) 0.0122(4) 0.11629(17) 0.104(3) Uiso 0.67 1 d PDU F 2
C24A C 0.6302(2) 0.0161(4) 0.14205(18) 0.114(3) Uiso 0.67 1 d PDU F 2
H24B H 0.6495 0.0127 0.1551 0.137 Uiso 0.67 1 calc PR F 2
C25A C 0.6055(2) 0.0248(4) 0.14865(19) 0.107(3) Uiso 0.67 1 d PDU F 2
H25B H 0.6073 0.0275 0.1662 0.128 Uiso 0.67 1 calc PR F 2
C26A C 0.5781(2) 0.0295(3) 0.12967(17) 0.088(3) Uiso 0.67 1 d PDU F 2
C27A C 0.5747(2) 0.0213(4) 0.10472(18) 0.101(3) Uiso 0.67 1 d PDU F 2
H27B H 0.5549 0.0205 0.0922 0.121 Uiso 0.67 1 calc PR F 2
C28 C 0.5519(2) 0.0311(3) 0.13508(13) 0.112(4) Uani 1 1 d . . .
H28A H 0.5330 0.0366 0.1214 0.134 Uiso 1 1 d R F .
C29 C 0.52438(18) 0.0454(3) 0.16217(13) 0.103(3) Uani 1 1 d . . .
C30 C 0.51996(17) 0.0317(3) 0.18405(15) 0.116(4) Uani 1 1 d . F .
H30A H 0.5365 0.0184 0.1968 0.140 Uiso 1 1 calc R . .
C31 C 0.49300(16) 0.0360(3) 0.18896(14) 0.121(4) Uani 1 1 d . . .
H31A H 0.4911 0.0254 0.2043 0.145 Uiso 1 1 calc R F .
C32 C 0.46943(16) 0.0559(3) 0.17103(14) 0.083(3) Uani 1 1 d U F .
C33 C 0.47239(15) 0.0745(3) 0.15079(16) 0.110(4) Uani 1 1 d . . .
H33A H 0.4562 0.0906 0.1397 0.132 Uiso 1 1 calc R F .
C34 C 0.49688(19) 0.0708(2) 0.14601(13) 0.105(3) Uani 1 1 d . F .
H34A H 0.4981 0.0848 0.1313 0.126 Uiso 1 1 calc R . .
C35 C 0.14421(15) 0.1158(2) 0.01295(14) 0.096(3) Uani 1 1 d . . .
H35A H 0.1311 0.1347 0.0171 0.116 Uiso 1 1 calc R G .
C36 C 0.13386(16) 0.0938(3) -0.01112(15) 0.116(4) Uani 1 1 d . G .
H36A H 0.1140 0.0994 -0.0228 0.140 Uiso 1 1 calc R . .
C37 C 0.15077(18) 0.0663(3) -0.01757(18) 0.137(4) Uani 1 1 d . . .
H37A H 0.1438 0.0520 -0.0335 0.165 Uiso 1 1 calc R G .
C38 C 0.17763(17) 0.0600(2) -0.00061(15) 0.122(4) Uani 1 1 d . G .
H38A H 0.1905 0.0405 -0.0046 0.146 Uiso 1 1 calc R . .
C39 C 0.18792(16) 0.0792(2) 0.02180(15) 0.093(3) Uani 1 1 d . . .
C40 C 0.21976(17) 0.0743(2) 0.04169(15) 0.096(3) Uani 1 1 d . G .
C41 C 0.23766(16) 0.0414(3) 0.03726(16) 0.119(4) Uani 1 1 d . . .
H41A H 0.2309 0.0237 0.0226 0.142 Uiso 1 1 calc R G .
C42 C 0.26686(17) 0.0375(3) 0.05706(16) 0.115(4) Uani 1 1 d . G .
H42A H 0.2798 0.0152 0.0564 0.138 Uiso 1 1 calc R . .
C43 C 0.27698(17) 0.0675(2) 0.07824(14) 0.095(3) Uani 1 1 d . . .
C44 C 0.25746(16) 0.0956(2) 0.07943(14) 0.086(3) Uani 1 1 d . G .
H44A H 0.2639 0.1146 0.0934 0.104 Uiso 1 1 calc R . .
C45 C 0.30640(15) 0.0676(2) 0.09722(14) 0.093(3) Uani 1 1 d . G .
H45A H 0.3111 0.0889 0.1099 0.112 Uiso 1 1 calc R . .
C46 C 0.35514(17) 0.0446(2) 0.11755(13) 0.087(3) Uani 1 1 d . . .
C47 C 0.38064(15) 0.0280(2) 0.11563(13) 0.084(3) Uani 1 1 d . . .
H47A H 0.3787 0.0122 0.1007 0.100 Uiso 1 1 calc R . .
C48 C 0.40957(17) 0.0323(2) 0.13384(14) 0.092(3) Uani 1 1 d . . .
H48A H 0.4269 0.0215 0.1309 0.111 Uiso 1 1 calc R . .
C49 C 0.41235(17) 0.0538(2) 0.15747(13) 0.079(3) Uani 1 1 d . . .
C50 C 0.38702(16) 0.0680(2) 0.16088(14) 0.092(3) Uani 1 1 d . . .
H50A H 0.3885 0.0816 0.1765 0.110 Uiso 1 1 calc R . .
C51 C 0.35828(15) 0.0629(2) 0.14153(14) 0.087(3) Uani 1 1 d . . .
H51A H 0.3407 0.0719 0.1447 0.104 Uiso 1 1 calc R . .
C52 C 0.60496(15) 0.2784(2) 0.40429(11) 0.087(3) Uani 1 1 d . . .
H52A H 0.6082 0.2497 0.4087 0.104 Uiso 1 1 calc R . .
C53 C 0.62549(16) 0.3073(2) 0.41848(13) 0.088(3) Uani 1 1 d . . .
H53A H 0.6424 0.2988 0.4328 0.106 Uiso 1 1 calc R . .
C54 C 0.62110(15) 0.3506(2) 0.41140(12) 0.081(3) Uani 1 1 d . . .
H54A H 0.6353 0.3709 0.4209 0.097 Uiso 1 1 calc R . .
C55 C 0.59561(14) 0.3625(2) 0.39033(11) 0.072(3) Uani 1 1 d . . .
H55A H 0.5918 0.3908 0.3851 0.086 Uiso 1 1 calc R . .
C56 C 0.57587(14) 0.3299(2) 0.37723(11) 0.065(2) Uani 1 1 d . . .
C57 C 0.54889(14) 0.3397(2) 0.35359(10) 0.061(2) Uani 1 1 d . . .
C58 C 0.53945(14) 0.3807(2) 0.34535(11) 0.069(2) Uani 1 1 d . . .
H58A H 0.5491 0.4041 0.3554 0.083 Uiso 1 1 calc R . .
C59 C 0.51553(13) 0.3860(2) 0.32205(11) 0.073(3) Uani 1 1 d . . .
H59A H 0.5088 0.4131 0.3157 0.087 Uiso 1 1 calc R . .
C60 C 0.50211(14) 0.3513(2) 0.30871(11) 0.065(2) Uani 1 1 d . . .
C61 C 0.51058(14) 0.3118(2) 0.31944(11) 0.069(3) Uani 1 1 d . . .
H61A H 0.4992 0.2882 0.3110 0.083 Uiso 1 1 calc R . .
C62 C 0.47814(14) 0.3528(2) 0.28371(11) 0.075(3) Uani 1 1 d U . .
H62A H 0.4689 0.3277 0.2756 0.091 Uiso 1 1 calc R . .
C63 C 0.44627(15) 0.3869(2) 0.24714(12) 0.072(3) Uani 1 1 d . . .
C64 C 0.42337(17) 0.4184(2) 0.24041(13) 0.105(3) Uani 1 1 d . . .
H64A H 0.4235 0.4407 0.2517 0.126 Uiso 1 1 calc R . .
C65 C 0.40191(16) 0.4148(2) 0.21751(13) 0.098(3) Uani 1 1 d . . .
H65A H 0.3858 0.4344 0.2130 0.118 Uiso 1 1 calc R . .
C66 C 0.40139(15) 0.3850(2) 0.20002(13) 0.084(3) Uani 1 1 d . . .
C67 C 0.42406(14) 0.3557(2) 0.20575(11) 0.076(3) Uani 1 1 d . . .
H67A H 0.4235 0.3353 0.1932 0.091 Uiso 1 1 calc R . .
C68 C 0.44764(15) 0.3547(2) 0.22912(12) 0.080(3) Uani 1 1 d . . .
H68A H 0.4634 0.3346 0.2331 0.096 Uiso 1 1 calc R . .
N14 N 0.18292(18) 0.0981(3) 0.08766(14) 0.090(3) Uiso 0.67 1 d PDU G 1
C69 C 0.1619(2) 0.0672(3) 0.07919(17) 0.084(3) Uiso 0.67 1 d PDU G 1
H69A H 0.1519 0.0649 0.0612 0.101 Uiso 0.67 1 calc PR G 1
C70 C 0.1539(2) 0.0384(3) 0.09481(17) 0.102(3) Uiso 0.67 1 d PDU G 1
H70A H 0.1400 0.0162 0.0880 0.123 Uiso 0.67 1 calc PR G 1
C71 C 0.1679(2) 0.0451(3) 0.12093(18) 0.105(3) Uiso 0.67 1 d PDU G 1
H71A H 0.1621 0.0279 0.1324 0.126 Uiso 0.67 1 calc PR G 1
C72 C 0.1898(2) 0.0753(3) 0.13137(18) 0.092(3) Uiso 0.67 1 d PDU G 1
H72A H 0.1997 0.0783 0.1494 0.111 Uiso 0.67 1 calc PR G 1
C73 C 0.1962(2) 0.1002(3) 0.11437(17) 0.098(3) Uiso 0.67 1 d PDU G 1
N14A N 0.1755(3) 0.1077(5) 0.0913(2) 0.091(4) Uiso 0.33 1 d PDU G 2
C69A C 0.1508(3) 0.0821(5) 0.0820(3) 0.094(4) Uiso 0.33 1 d PDU G 2
H69B H 0.1394 0.0812 0.0641 0.113 Uiso 0.33 1 calc PR G 2
C70A C 0.1429(4) 0.0575(5) 0.0991(2) 0.086(4) Uiso 0.33 1 d PDU G 2
H70B H 0.1292 0.0349 0.0929 0.103 Uiso 0.33 1 calc PR G 2
C71A C 0.1547(4) 0.0655(5) 0.1243(3) 0.104(4) Uiso 0.33 1 d PDU G 2
H71B H 0.1474 0.0512 0.1360 0.125 Uiso 0.33 1 calc PR G 2
C72A C 0.1772(3) 0.0946(5) 0.1332(3) 0.092(4) Uiso 0.33 1 d PDU G 2
H72B H 0.1852 0.1010 0.1510 0.110 Uiso 0.33 1 calc PR G 2
C73A C 0.1884(4) 0.1143(6) 0.1169(2) 0.096(4) Uiso 0.33 1 d PDU G 2
N15 N 0.22258(12) 0.16076(16) 0.10401(10) 0.074(2) Uani 1 1 d . G .
C74 C 0.21634(18) 0.1389(2) 0.12324(15) 0.104(3) Uani 1 1 d . . .
C75 C 0.2315(2) 0.1498(3) 0.14944(15) 0.150(4) Uani 1 1 d . G .
H75A H 0.2263 0.1363 0.1626 0.180 Uiso 1 1 calc R . .
C76 C 0.25393(19) 0.1801(3) 0.15575(15) 0.130(4) Uani 1 1 d . . .
H76A H 0.2647 0.1870 0.1732 0.156 Uiso 1 1 calc R G .
C77 C 0.26019(16) 0.1999(2) 0.13643(13) 0.085(3) Uani 1 1 d . G .
C78 C 0.24297(14) 0.1892(2) 0.11199(12) 0.070(3) Uani 1 1 d . . .
H78A H 0.2465 0.2052 0.0989 0.084 Uiso 1 1 calc R G .
C79 C 0.28224(16) 0.2322(2) 0.14095(14) 0.101(3) Uani 1 1 d . . .
H79A H 0.2839 0.2471 0.1267 0.122 Uiso 1 1 calc R G .
C80 C 0.32053(14) 0.2748(2) 0.16538(10) 0.099(3) Uani 1 1 d DU . .
C81 C 0.32631(14) 0.29947(19) 0.18715(11) 0.108(3) Uani 1 1 d DU G .
H81A H 0.3175 0.2931 0.1997 0.130 Uiso 1 1 calc R . .
C82 C 0.34527(13) 0.3334(2) 0.18999(10) 0.105(3) Uani 1 1 d DU . .
H82A H 0.3501 0.3496 0.2052 0.126 Uiso 1 1 calc R G .
C83 C 0.35764(14) 0.3451(2) 0.17148(10) 0.087(2) Uani 1 1 d DU G .
C84 C 0.35282(14) 0.31708(18) 0.15123(11) 0.098(3) Uani 1 1 d DU . .
H84A H 0.3625 0.3223 0.1391 0.118 Uiso 1 1 calc R G .
C85 C 0.33468(13) 0.2820(2) 0.14799(11) 0.090(3) Uani 1 1 d DU G .
H85A H 0.3321 0.2634 0.1341 0.108 Uiso 1 1 calc R . .
N17 N 0.44196(16) 0.6068(2) 0.01866(13) 0.149(4) Uani 1 1 d D . .
C86 C 0.4511(2) 0.6306(3) 0.00282(15) 0.160(5) Uani 1 1 d D . .
H86A H 0.4720 0.6378 0.0084 0.192 Uiso 1 1 calc R . .
C87 C 0.4337(2) 0.6450(3) -0.01987(19) 0.200(6) Uani 1 1 d DU . .
H87A H 0.4413 0.6594 -0.0313 0.240 Uiso 1 1 calc R . .
C88 C 0.4029(2) 0.6368(3) -0.02540(18) 0.195(5) Uani 1 1 d DU . .
H88A H 0.3887 0.6465 -0.0412 0.234 Uiso 1 1 calc R . .
C89 C 0.3918(2) 0.6146(3) -0.00842(17) 0.193(6) Uani 1 1 d D . .
H89A H 0.3707 0.6101 -0.0120 0.232 Uiso 1 1 calc R . .
C90 C 0.4129(2) 0.6006(3) 0.01297(17) 0.149(5) Uani 1 1 d D . .
N18 N 0.42733(14) 0.5589(2) 0.05130(11) 0.116(2) Uani 1 1 d DU . .
C91 C 0.40333(17) 0.5731(3) 0.03155(15) 0.121(3) Uani 1 1 d DU . .
C92 C 0.37326(18) 0.5632(3) 0.02941(15) 0.136(3) Uani 1 1 d DU . .
H92A H 0.3567 0.5729 0.0151 0.163 Uiso 1 1 calc R . .
C93 C 0.36825(17) 0.5397(2) 0.04811(14) 0.118(3) Uani 1 1 d DU . .
H93A H 0.3481 0.5347 0.0476 0.142 Uiso 1 1 calc R . .
C94 C 0.39253(16) 0.5232(2) 0.06773(14) 0.110(3) Uani 1 1 d DU . .
C95 C 0.42159(17) 0.5345(2) 0.06953(14) 0.114(3) Uani 1 1 d DU . .
H95A H 0.4382 0.5251 0.0839 0.137 Uiso 1 1 calc R . .
C96 C 0.3931(2) 0.4991(3) 0.08981(16) 0.116(4) Uani 1 1 d . . .
H96A H 0.4120 0.4911 0.1022 0.139 Uiso 1 1 calc R . .
C97 C 0.36906(17) 0.4630(2) 0.11421(13) 0.085(3) Uani 1 1 d . . .
C98 C 0.34605(16) 0.4363(2) 0.11380(14) 0.091(3) Uani 1 1 d . . .
H98A H 0.3278 0.4368 0.0994 0.110 Uiso 1 1 calc R . .
C99 C 0.34840(16) 0.4084(2) 0.13375(13) 0.096(3) Uani 1 1 d . . .
H99A H 0.3325 0.3892 0.1322 0.115 Uiso 1 1 calc R . .
C100 C 0.37386(17) 0.4088(2) 0.15579(13) 0.082(3) Uani 1 1 d U . .
C101 C 0.39787(18) 0.4376(2) 0.15759(13) 0.096(3) Uani 1 1 d . . .
H10G H 0.4155 0.4379 0.1726 0.115 Uiso 1 1 calc R . .
C102 C 0.39567(17) 0.4646(2) 0.13788(14) 0.094(3) Uani 1 1 d . . .
H10H H 0.4113 0.4843 0.1395 0.113 Uiso 1 1 calc R . .
C103 C 0.56146(15) 0.1787(2) 0.40337(12) 0.072(3) Uani 1 1 d . . .
H10B H 0.5465 0.1912 0.4089 0.086 Uiso 1 1 calc R . .
C104 C 0.57673(16) 0.1444(2) 0.41623(12) 0.082(3) Uani 1 1 d . . .
H10C H 0.5723 0.1335 0.4304 0.099 Uiso 1 1 calc R . .
C105 C 0.59846(16) 0.1260(2) 0.40853(14) 0.093(3) Uani 1 1 d . . .
H10D H 0.6096 0.1024 0.4172 0.111 Uiso 1 1 calc R . .
C106 C 0.60329(16) 0.1428(2) 0.38811(13) 0.092(3) Uani 1 1 d . . .
H10E H 0.6183 0.1315 0.3822 0.111 Uiso 1 1 calc R . .
C107 C 0.58681(16) 0.1754(2) 0.37629(11) 0.064(3) Uani 1 1 d . . .
C108 C 0.59147(14) 0.1937(2) 0.35310(13) 0.064(2) Uani 1 1 d . . .
C109 C 0.61340(15) 0.1804(2) 0.34363(12) 0.084(3) Uani 1 1 d . . .
H10F H 0.6276 0.1600 0.3530 0.100 Uiso 1 1 calc R . .
C110 C 0.61556(15) 0.1953(2) 0.32109(12) 0.075(3) Uani 1 1 d . . .
H11B H 0.6305 0.1853 0.3147 0.090 Uiso 1 1 calc R . .
C111 C 0.59492(14) 0.2256(2) 0.30830(11) 0.057(2) Uani 1 1 d . . .
C112 C 0.57513(15) 0.2391(2) 0.31821(11) 0.070(3) Uani 1 1 d . . .
H11C H 0.5620 0.2612 0.3097 0.084 Uiso 1 1 calc R . .
C113 C 0.59387(15) 0.2435(2) 0.28292(11) 0.070(3) Uani 1 1 d . . .
H11D H 0.5797 0.2651 0.2756 0.084 Uiso 1 1 calc R . .
C114 C 0.60652(15) 0.2496(2) 0.24706(11) 0.076(3) Uani 1 1 d . . .
C115 C 0.63079(18) 0.2607(3) 0.24044(14) 0.111(4) Uani 1 1 d . . .
H11E H 0.6507 0.2576 0.2526 0.133 Uiso 1 1 calc R . .
C116 C 0.62689(14) 0.2765(2) 0.21640(13) 0.092(3) Uani 1 1 d . . .
H11F H 0.6443 0.2826 0.2121 0.111 Uiso 1 1 calc R . .
C117 C 0.59948(17) 0.2834(3) 0.19901(15) 0.093(3) Uani 1 1 d . . .
C118 C 0.57484(18) 0.2712(2) 0.20523(12) 0.099(3) Uani 1 1 d . . .
H11G H 0.5553 0.2752 0.1927 0.119 Uiso 1 1 calc R . .
C119 C 0.57643(16) 0.2527(2) 0.22951(12) 0.074(3) Uani 1 1 d . . .
H11H H 0.5592 0.2437 0.2332 0.089 Uiso 1 1 calc R . .
N24 N 0.4672(2) 0.6380(2) 0.07488(14) 0.196(3) Uani 1 1 d DU . .
C120 C 0.4549(3) 0.6745(3) 0.06423(18) 0.215(4) Uani 1 1 d DU . .
H12A H 0.4481 0.6780 0.0461 0.258 Uiso 1 1 calc R . .
C121 C 0.4523(3) 0.7072(3) 0.07980(16) 0.222(4) Uani 1 1 d DU . .
H12B H 0.4439 0.7329 0.0720 0.267 Uiso 1 1 calc R . .
C123 C 0.4774(3) 0.6650(3) 0.11533(18) 0.229(4) Uani 1 1 d DU . .
H12C H 0.4867 0.6626 0.1334 0.275 Uiso 1 1 calc R . .
C122 C 0.4611(3) 0.7036(3) 0.10503(18) 0.224(4) Uani 1 1 d DU . .
H12D H 0.4572 0.7244 0.1156 0.269 Uiso 1 1 calc R . .
C124 C 0.4802(3) 0.6318(3) 0.10035(17) 0.200(4) Uani 1 1 d DU . .
N25 N 0.49105(15) 0.56307(17) 0.09319(10) 0.104(2) Uani 1 1 d DU . .
C125 C 0.4895(2) 0.5903(2) 0.11072(13) 0.130(3) Uani 1 1 d DU . .
C126 C 0.4998(2) 0.5823(2) 0.13641(15) 0.157(3) Uani 1 1 d DU . .
H12F H 0.4990 0.6026 0.1486 0.188 Uiso 1 1 calc R . .
C127 C 0.5114(2) 0.5432(2) 0.14363(15) 0.150(3) Uani 1 1 d DU . .
H12G H 0.5193 0.5366 0.1614 0.180 Uiso 1 1 calc R . .
C128 C 0.5122(2) 0.5127(2) 0.12611(13) 0.117(3) Uani 1 1 d DU . .
C129 C 0.50262(17) 0.5259(2) 0.10148(13) 0.103(3) Uani 1 1 d DU . .
H12H H 0.5044 0.5068 0.0890 0.123 Uiso 1 1 calc R . .
C130 C 0.52534(17) 0.4714(2) 0.13315(14) 0.096(3) Uani 1 1 d U . .
H13B H 0.5283 0.4540 0.1204 0.115 Uiso 1 1 calc R . .
N26 N 0.53307(15) 0.45816(19) 0.15651(12) 0.110(3) Uani 1 1 d . . .
C131 C 0.54460(18) 0.4184(3) 0.15939(13) 0.100(3) Uani 1 1 d . . .
C132 C 0.56853(19) 0.4113(2) 0.18209(14) 0.109(3) Uani 1 1 d . . .
H13C H 0.5748 0.4329 0.1946 0.131 Uiso 1 1 calc R . .
C133 C 0.58402(18) 0.3721(2) 0.18710(12) 0.100(3) Uani 1 1 d . . .
H13D H 0.6005 0.3681 0.2027 0.120 Uiso 1 1 calc R . .
C134 C 0.57505(16) 0.3393(2) 0.16897(12) 0.074(3) Uani 1 1 d . . .
C135 C 0.54915(14) 0.3481(2) 0.14735(12) 0.075(3) Uani 1 1 d . . .
H13E H 0.5411 0.3262 0.1354 0.090 Uiso 1 1 calc R . .
C136 C 0.53490(15) 0.3853(2) 0.14242(12) 0.072(3) Uani 1 1 d . . .
H13F H 0.5179 0.3889 0.1271 0.086 Uiso 1 1 calc R . .
N27 N 0.60688(14) 0.0174(2) 0.02450(12) 0.120(3) Uani 1 1 d D F .
C137 C 0.6066(2) -0.0121(3) 0.00642(16) 0.162(5) Uani 1 1 d D . .
H13G H 0.6041 -0.0405 0.0102 0.194 Uiso 1 1 calc R F .
C138 C 0.6097(2) -0.0031(3) -0.01715(16) 0.196(6) Uani 1 1 d D F .
H13H H 0.6086 -0.0241 -0.0295 0.236 Uiso 1 1 calc R . .
C139 C 0.6143(3) 0.0381(3) -0.0212(2) 0.266(8) Uani 1 1 d D . .
H13I H 0.6178 0.0461 -0.0364 0.319 Uiso 1 1 calc R F .
C140 C 0.6139(3) 0.0677(3) -0.00380(18) 0.248(6) Uani 1 1 d D F .
H14B H 0.6150 0.0963 -0.0078 0.297 Uiso 1 1 calc R . .
C141 C 0.6120(2) 0.0571(3) 0.01916(16) 0.145(4) Uani 1 1 d D . .
C145 C 0.61049(16) 0.14569(18) 0.07341(11) 0.107(4) Uani 1 1 d D F .
N28 N 0.60574(13) 0.07610(16) 0.05646(10) 0.114(3) Uani 1 1 d D F .
C142 C 0.61257(18) 0.08997(19) 0.03596(12) 0.118(3) Uani 1 1 d D F .
C143 C 0.61871(19) 0.13069(18) 0.03436(13) 0.147(4) Uani 1 1 d D . .
H43A H 0.6238 0.1403 0.0202 0.177 Uiso 1 1 calc R F .
C144 C 0.61772(17) 0.1581(2) 0.05255(12) 0.121(4) Uani 1 1 d D F .
H44B H 0.6221 0.1866 0.0509 0.145 Uiso 1 1 calc R . .
C146 C 0.60446(17) 0.10445(19) 0.07473(13) 0.120(4) Uani 1 1 d D . .
H14F H 0.5916 0.0975 0.0843 0.144 Uiso 1 1 d R F .
C147 C 0.60696(18) 0.1706(2) 0.09436(15) 0.102(3) Uani 1 1 d . . .
H14G H 0.6008 0.1577 0.1071 0.122 Uiso 1 1 calc R F .
C148 C 0.60979(17) 0.2293(2) 0.11669(17) 0.099(3) Uani 1 1 d . . .
C149 C 0.60349(14) 0.2741(2) 0.11375(12) 0.085(3) Uani 1 1 d . F .
H14H H 0.6028 0.2867 0.0981 0.103 Uiso 1 1 calc R . .
C150 C 0.59849(15) 0.2997(2) 0.13197(12) 0.083(3) Uani 1 1 d . . .
H15A H 0.5955 0.3289 0.1297 0.100 Uiso 1 1 calc R F .
C151 C 0.59816(14) 0.2781(2) 0.15465(13) 0.077(3) Uani 1 1 d . F .
C152 C 0.60522(16) 0.2357(2) 0.15823(13) 0.082(3) Uani 1 1 d . . .
H15B H 0.6067 0.2231 0.1741 0.099 Uiso 1 1 calc R F .
C153 C 0.60997(17) 0.2119(2) 0.13988(14) 0.097(3) Uani 1 1 d . F .
H15C H 0.6135 0.1828 0.1428 0.116 Uiso 1 1 calc R . .
N31 N 0.51221(15) 0.6024(2) 0.05164(13) 0.139(3) Uani 1 1 d DU . .
C154 C 0.52513(18) 0.6394(3) 0.05748(18) 0.158(3) Uani 1 1 d DU . .
H15D H 0.5141 0.6601 0.0627 0.190 Uiso 1 1 calc R . .
C156 C 0.5684(2) 0.6187(2) 0.04990(18) 0.165(3) Uani 1 1 d DU . .
H15E H 0.5876 0.6254 0.0489 0.198 Uiso 1 1 calc R . .
C155 C 0.5521(2) 0.6506(3) 0.05679(19) 0.171(3) Uani 1 1 d DU . .
H15F H 0.5598 0.6781 0.0607 0.205 Uiso 1 1 calc R . .
C157 C 0.55778(18) 0.5774(3) 0.04441(17) 0.152(3) Uani 1 1 d DU . .
H15G H 0.5689 0.5556 0.0403 0.182 Uiso 1 1 calc R . .
C158 C 0.52928(18) 0.5726(3) 0.04580(17) 0.127(3) Uani 1 1 d DU . .
C159 C 0.51457(13) 0.53031(19) 0.03974(14) 0.104(3) Uani 1 1 d DU . .
C160 C 0.52661(14) 0.49590(17) 0.03279(12) 0.096(3) Uani 1 1 d DU . .
H16B H 0.5465 0.4974 0.0322 0.115 Uiso 1 1 calc R . .
C161 C 0.51116(12) 0.45934(19) 0.02659(12) 0.090(3) Uani 1 1 d DU . .
H16C H 0.5201 0.4358 0.0217 0.108 Uiso 1 1 calc R . .
C162 C 0.48239(12) 0.45683(18) 0.02751(12) 0.084(2) Uani 1 1 d DU . .
C163 C 0.46973(14) 0.49157(17) 0.03351(12) 0.093(3) Uani 1 1 d DU . .
H16D H 0.4497 0.4905 0.0338 0.112 Uiso 1 1 calc R . .
C164 C 0.46358(18) 0.4213(2) 0.02271(13) 0.086(3) Uani 1 1 d . . .
H16E H 0.4431 0.4233 0.0220 0.103 Uiso 1 1 calc R . .
C165 C 0.45734(15) 0.3483(2) 0.01889(12) 0.085(3) Uani 1 1 d D . .
C166 C 0.45731(14) 0.3134(2) 0.00380(12) 0.084(3) Uani 1 1 d D . .
H16F H 0.4698 0.3130 -0.0064 0.101 Uiso 1 1 calc R . .
C167 C 0.43929(14) 0.2797(2) 0.00364(13) 0.092(3) Uani 1 1 d D . .
H16G H 0.4393 0.2564 -0.0070 0.110 Uiso 1 1 calc R . .
C168 C 0.42159(14) 0.2787(2) 0.01810(12) 0.075(3) Uani 1 1 d D . .
C169 C 0.42212(14) 0.3122(2) 0.03448(11) 0.079(3) Uani 1 1 d D . .
H16H H 0.4110 0.3107 0.0458 0.095 Uiso 1 1 calc R . .
C170 C 0.43904(14) 0.3476(2) 0.03404(12) 0.075(3) Uani 1 1 d D . .
H17B H 0.4382 0.3714 0.0440 0.091 Uiso 1 1 calc R . .
N34 N 0.58791(11) -0.05444(16) 0.05473(12) 0.113(3) Uani 1 1 d D F .
C171 C 0.60759(15) -0.08711(16) 0.06072(16) 0.128(4) Uani 1 1 d D . .
H17C H 0.6287 -0.0811 0.0673 0.153 Uiso 1 1 calc R F .
C172 C 0.59894(13) -0.1281(2) 0.05787(16) 0.124(4) Uani 1 1 d DU F .
H17D H 0.6134 -0.1500 0.0629 0.149 Uiso 1 1 calc R . .
C173 C 0.56861(13) -0.13608(19) 0.04755(16) 0.130(4) Uani 1 1 d DU . .
H17F H 0.5617 -0.1641 0.0442 0.156 Uiso 1 1 calc R F .
C174 C 0.54784(14) -0.10399(17) 0.04192(13) 0.103(3) Uani 1 1 d D F .
H17E H 0.5267 -0.1098 0.0357 0.123 Uiso 1 1 calc R . .
C175 C 0.55809(14) -0.06353(17) 0.04548(14) 0.100(3) Uani 1 1 d D . .
C176 C 0.53787(16) -0.0272(2) 0.04024(13) 0.080(3) Uani 1 1 d . F .
C177 C 0.5068(2) -0.0313(2) 0.03231(13) 0.104(4) Uani 1 1 d . . .
H17I H 0.4979 -0.0583 0.0301 0.125 Uiso 1 1 calc R F .
C178 C 0.4887(2) 0.0030(2) 0.02762(14) 0.105(3) Uani 1 1 d . F .
H17G H 0.4673 0.0002 0.0221 0.126 Uiso 1 1 calc R . .
C179 C 0.50187(17) 0.0415(2) 0.03100(12) 0.089(3) Uani 1 1 d . . .
C180 C 0.53420(17) 0.0430(2) 0.03877(13) 0.092(3) Uani 1 1 d . F .
H18B H 0.5439 0.0694 0.0408 0.111 Uiso 1 1 calc R . .
C181 C 0.48577(19) 0.0807(3) 0.02706(13) 0.101(3) Uani 1 1 d U F .
H18C H 0.4971 0.1054 0.0274 0.121 Uiso 1 1 calc R . .
C182 C 0.44427(17) 0.1239(2) 0.02198(13) 0.087(3) Uani 1 1 d . . .
C183 C 0.41436(16) 0.1287(2) 0.00883(13) 0.090(3) Uani 1 1 d . . .
H18D H 0.4024 0.1054 0.0006 0.108 Uiso 1 1 calc R . .
C184 C 0.40136(16) 0.1675(2) 0.00746(13) 0.089(3) Uani 1 1 d . . .
H18E H 0.3803 0.1706 -0.0020 0.107 Uiso 1 1 calc R . .
C185 C 0.41783(15) 0.2025(2) 0.01942(13) 0.074(3) Uani 1 1 d . . .
C186 C 0.44761(15) 0.1978(2) 0.03371(12) 0.081(3) Uani 1 1 d . . .
H18F H 0.4592 0.2209 0.0426 0.097 Uiso 1 1 calc R . .
C187 C 0.46088(16) 0.1593(2) 0.03516(12) 0.082(3) Uani 1 1 d . . .
H18G H 0.4817 0.1561 0.0452 0.099 Uiso 1 1 calc R . .
C188 C 0.13736(13) 0.1855(2) 0.07000(16) 0.146(4) Uani 1 1 d D . .
H18H H 0.1342 0.1596 0.0771 0.175 Uiso 1 1 calc R G .
C189 C 0.11712(14) 0.21660(19) 0.06824(17) 0.157(5) Uani 1 1 d D G .
H18I H 0.1002 0.2129 0.0736 0.188 Uiso 1 1 calc R . .
C190 C 0.12240(13) 0.2532(2) 0.05838(16) 0.146(5) Uani 1 1 d D . .
H19B H 0.1079 0.2750 0.0557 0.175 Uiso 1 1 calc R G .
C191 C 0.14771(12) 0.26026(19) 0.05205(13) 0.106(3) Uani 1 1 d D G .
H19C H 0.1518 0.2867 0.0463 0.128 Uiso 1 1 calc R . .
C192 C 0.16650(13) 0.22707(17) 0.05455(12) 0.088(3) Uani 1 1 d D . .
C193 C 0.19569(12) 0.23258(16) 0.04798(11) 0.082(3) Uani 1 1 d D G .
C194 C 0.20644(12) 0.26928(17) 0.04172(11) 0.080(3) Uani 1 1 d D . .
H19E H 0.1962 0.2950 0.0413 0.096 Uiso 1 1 calc R G .
C195 C 0.23236(12) 0.26708(18) 0.03624(11) 0.082(3) Uani 1 1 d D G .
H19F H 0.2400 0.2920 0.0315 0.098 Uiso 1 1 calc R . .
C196 C 0.24779(11) 0.23094(16) 0.03721(12) 0.066(3) Uani 1 1 d DU . .
C197 C 0.23716(11) 0.19599(19) 0.04399(11) 0.078(3) Uani 1 1 d D G .
H19G H 0.2478 0.1706 0.0446 0.094 Uiso 1 1 calc R . .
C198 C 0.27462(16) 0.2266(2) 0.03307(12) 0.082(3) Uani 1 1 d . G .
H19H H 0.2828 0.1995 0.0329 0.098 Uiso 1 1 calc R . .
C199 C 0.31881(14) 0.2551(2) 0.02699(11) 0.065(2) Uani 1 1 d U . .
C200 C 0.32899(14) 0.2855(2) 0.01367(12) 0.071(2) Uani 1 1 d U . .
H20B H 0.3171 0.3097 0.0071 0.086 Uiso 1 1 calc R . .
C201 C 0.35618(15) 0.2802(2) 0.01024(12) 0.072(2) Uani 1 1 d U . .
H20C H 0.3620 0.3003 0.0003 0.086 Uiso 1 1 calc R . .
C202 C 0.37568(15) 0.2471(2) 0.02047(11) 0.069(2) Uani 1 1 d U . .
C203 C 0.36530(14) 0.2180(2) 0.03551(12) 0.071(2) Uani 1 1 d U . .
H20D H 0.3782 0.1955 0.0437 0.085 Uiso 1 1 calc R . .
C204 C 0.33822(15) 0.2214(2) 0.03833(12) 0.071(2) Uani 1 1 d U . .
H20E H 0.3321 0.2010 0.0480 0.086 Uiso 1 1 calc R . .
O1W O 0.28436(14) 0.5606(3) 0.00116(14) 0.252(4) Uani 1 1 d . . .
O3W O 0.2311(3) 0.1388(4) -0.0119(2) 0.145(5) Uiso 0.50 1 d P . .
O4W O 0.5238(4) -0.0794(6) 0.1035(3) 0.238(8) Uiso 0.50 1 d P H 1
O20W O 0.5607(4) -0.0965(6) 0.1126(3) 0.255(8) Uiso 0.50 1 d P I 2
O5W O 0.3035(4) 0.4869(5) 0.0556(3) 0.228(7) Uiso 0.50 1 d P . .
O6W O 0.9828(4) -0.5471(7) 0.2534(4) 0.120(8) Uiso 0.25 1 d P . .
O7W O 0.5348(5) 0.2405(8) 0.0286(5) 0.154(10) Uiso 0.25 1 d P . .
O8W O 0.6250(3) 0.2723(5) 0.0604(3) 0.202(6) Uiso 0.50 1 d P . .
O9W O 0.5841(5) 0.5248(7) 0.1178(4) 0.137(9) Uiso 0.25 1 d P . .
O10W O 1.0811(4) 0.0344(6) 0.2221(4) 0.275(9) Uiso 0.50 1 d P . .
O11W O 0.6571(3) 0.1714(4) -0.0152(3) 0.177(6) Uiso 0.50 1 d P . .
O12W O 0.2290(3) 0.4664(4) -0.1497(3) 0.177(6) Uiso 0.50 1 d P . .
O13W O 0.1871(7) 0.0345(10) -0.1765(6) 0.218(14) Uiso 0.25 1 d P . .
O14W O 0.1781(4) 0.3865(5) -0.3532(3) 0.233(8) Uiso 0.50 1 d P . .
O15W O 1.1562(8) -0.1075(12) 0.1719(7) 0.260(17) Uiso 0.25 1 d P . .
O17W O 0.4288(7) -0.6683(9) -0.1333(6) 0.197(12) Uiso 0.25 1 d P . .
O18W O 1.2052(6) -0.4866(8) 0.0101(5) 0.167(10) Uiso 0.25 1 d P . .
O19W O 0.1837(6) 0.3832(9) -0.3707(6) 0.181(12) Uiso 0.25 1 d P . .
N700 N 1.1833(3) -0.1297(4) 0.2495(4) 0.214(8) Uiso 0.50 1 d PDU . .
C701 C 1.1518(4) -0.0581(4) 0.2431(4) 0.160(8) Uiso 0.50 1 d PDU . .
H70E H 1.1298 -0.0580 0.2342 0.240 Uiso 0.50 1 calc PR . .
H70F H 1.1615 -0.0419 0.2331 0.240 Uiso 0.50 1 calc PR . .
H70G H 1.1566 -0.0456 0.2601 0.240 Uiso 0.50 1 calc PR . .
C700 C 1.1631(4) -0.1016(4) 0.2458(4) 0.164(8) Uiso 0.50 1 d PDU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.113(5) . ?
Zn1 N21 2.125(5) . ?
Zn1 N11 2.129(5) . ?
Zn1 N12 2.139(5) . ?
Zn1 N1 2.146(6) . ?
Zn1 N22 2.157(6) . ?
Zn2 N34 2.068(5) . ?
Zn2 N27 2.107(7) . ?
Zn2 N5A 2.122(9) . ?
Zn2 N35 2.142(5) . ?
Zn2 N4 2.152(6) . ?
Zn2 N28 2.212(5) . ?
Zn2 N5 2.362(14) . ?
Zn3 N14 2.073(8) . ?
Zn3 N8 2.116(6) . ?
Zn3 N37 2.145(5) . ?
Zn3 N7 2.168(5) . ?
Zn3 N15 2.172(5) . ?
Zn3 N38 2.180(5) . ?
Zn3 N14A 2.240(14) . ?
Zn4 N17 2.091(6) . ?
Zn4 N31 2.091(7) . ?
Zn4 N24 2.139(8) . ?
Zn4 N18 2.143(7) . ?
Zn4 N25 2.158(5) . ?
Zn4 N32 2.165(6) . ?
I2 F22 1.287(10) . ?
I2 F23 1.309(10) . ?
I2 F21 1.334(11) . ?
I2 F24 1.350(12) . ?
I3 F33 1.196(10) . ?
I3 F31 1.279(11) . ?
I3 F34 1.341(11) . ?
I3 F32 1.345(12) . ?
I4 F44 1.089(11) . ?
I4 F42 1.157(10) . ?
I4 F41 1.359(10) . ?
I4 F43 1.479(9) . ?
I5 F53 1.348(12) . ?
I5 F51 1.392(11) . ?
I5 F54 1.397(13) . ?
I5 F52 1.451(12) . ?
I6 F64 1.373(12) . ?
I6 F61 1.397(11) . ?
I6 F63 1.412(12) . ?
I6 F62 1.418(11) . ?
I7 F71 1.260(13) . ?
I7 F71' 1.280(13) . ?
I7 F74' 1.321(11) . ?
I7 F73 1.338(12) . ?
I7 F74 1.348(12) . ?
I7 F72' 1.358(12) . ?
I7 F73' 1.424(12) . ?
I7 F72 1.464(13) . ?
I8 F84 1.236(13) . ?
I8 F82 1.354(13) . ?
I8 F83 1.408(12) . ?
I8 F81 1.423(12) . ?
B9 F93 1.347(14) . ?
B9 F92 1.350(14) . ?
B9 F94 1.353(15) . ?
B9 F91 1.361(15) . ?
B10 F102 1.321(7) . ?
B10 F101 1.339(8) . ?
B10 F104 1.348(8) . ?
B10 F103 1.393(8) . ?
B11 F111 1.310(15) . ?
B11 F114 1.336(14) . ?
B11 F113 1.373(16) . ?
B11 F112 1.401(14) . ?
N800 C800 1.307(15) . ?
C800 C801 1.533(14) . ?
B12 F124 1.308(14) . ?
B12 F121 1.325(14) . ?
B12 F122 1.345(14) . ?
B12 F123 1.369(15) . ?
B13 F133 1.357(15) . ?
B13 F132 1.358(15) . ?
B13 F134 1.363(16) . ?
B13 F131 1.374(16) . ?
B15 F154 1.330(15) . ?
B15 F153 1.343(15) . ?
B15 F152 1.351(15) . ?
B15 F151 1.360(15) . ?
B16 F162 1.278(13) . ?
B16 F164 1.291(13) . ?
B16 F161 1.340(13) . ?
B16 F163 1.458(14) . ?
B17 F173 1.313(15) . ?
B17 F174 1.323(15) . ?
B17 F172 1.325(15) . ?
B17 F171 1.357(15) . ?
N1 C1 1.348(8) . ?
N1 C5 1.349(8) . ?
N2 C6 1.268(9) . ?
N2 C10 1.380(8) . ?
N3 C11 1.295(8) . ?
N3 C12 1.422(8) . ?
N6 C28 1.295(9) . ?
N6 C29 1.450(10) . ?
N7 C35 1.328(7) . ?
N7 C39 1.382(9) . ?
N8 C40 1.354(9) . ?
N8 C44 1.370(8) . ?
N9 C45 1.251(9) . ?
N9 C46 1.403(8) . ?
N10 C32 1.368(9) . ?
N10 C49 1.445(8) . ?
N10 C15 1.506(9) . ?
N11 C52 1.323(7) . ?
N11 C56 1.357(8) . ?
N12 C57 1.335(7) . ?
N12 C61 1.348(6) . ?
N13 C62 1.268(8) . ?
N13 C63 1.460(7) . ?
N16 C79 1.281(8) . ?
N16 C80 1.418(8) . ?
N19 C96 1.270(11) . ?
N19 C97 1.431(9) . ?
N21 C107 1.301(9) . ?
N21 C103 1.322(8) . ?
N20 C100 1.349(8) . ?
N20 C83 1.426(8) . ?
N20 C66 1.489(7) . ?
N22 C108 1.310(7) . ?
N22 C112 1.406(8) . ?
N23 C113 1.263(9) . ?
N23 C114 1.382(8) . ?
N32 C159 1.343(6) . ?
N32 C163 1.378(6) . ?
N33 C164 1.306(9) . ?
N33 C165 1.454(9) . ?
N35 C176 1.299(9) . ?
N35 C180 1.311(8) . ?
N36 C181 1.307(10) . ?
N36 C182 1.371(9) . ?
N37 C188 1.346(7) . ?
N37 C192 1.354(6) . ?
N38 C197 1.369(6) . ?
N38 C193 1.380(6) . ?
N39 C198 1.308(8) . ?
N39 C199 1.451(8) . ?
N40 C168 1.409(8) . ?
N40 C185 1.414(8) . ?
N40 C202 1.421(9) . ?
N30 C151 1.410(9) . ?
N30 C134 1.421(8) . ?
N30 C117 1.444(9) . ?
N29 C147 1.247(9) . ?
N29 C148 1.398(10) . ?
C1 C2 1.362(10) . ?
C2 C3 1.318(9) . ?
C3 C4 1.408(9) . ?
C4 C5 1.353(10) . ?
C5 C6 1.543(9) . ?
C6 C7 1.423(8) . ?
C7 C8 1.448(9) . ?
C8 C9 1.383(10) . ?
C9 C10 1.367(9) . ?
C9 C11 1.452(9) . ?
C12 C17 1.390(9) . ?
C12 C13 1.396(9) . ?
C13 C14 1.432(10) . ?
C14 C15 1.399(10) . ?
C15 C16 1.371(9) . ?
C16 C17 1.337(8) . ?
N4 C18 1.341(10) . ?
N4 C22 1.359(9) . ?
C18 C19 1.425(9) . ?
C19 C20 1.367(10) . ?
C20 C21 1.378(11) . ?
C21 C22 1.402(9) . ?
C22 C23 1.433(13) . ?
C22 C23A 1.483(13) . ?
N5 C27 1.363(15) . ?
N5 C23 1.391(13) . ?
C23 C24 1.409(14) . ?
C24 C25 1.382(15) . ?
C25 C26 1.364(14) . ?
C26 C27 1.360(15) . ?
C26 C28 1.512(18) . ?
N5A C27A 1.361(12) . ?
N5A C23A 1.392(10) . ?
C23A C24A 1.397(12) . ?
C24A C25A 1.366(12) . ?
C25A C26A 1.359(10) . ?
C26A C27A 1.364(12) . ?
C26A C28 1.370(13) . ?
C29 C30 1.375(11) . ?
C29 C34 1.527(10) . ?
C30 C31 1.395(11) . ?
C31 C32 1.364(9) . ?
C32 C33 1.322(11) . ?
C33 C34 1.275(11) . ?
C35 C36 1.437(10) . ?
C36 C37 1.319(12) . ?
C37 C38 1.302(9) . ?
C38 C39 1.320(10) . ?
C39 C40 1.528(9) . ?
C40 C41 1.424(11) . ?
C41 C42 1.435(9) . ?
C42 C43 1.463(10) . ?
C43 C44 1.305(10) . ?
C43 C45 1.418(9) . ?
C46 C47 1.350(10) . ?
C46 C51 1.415(10) . ?
C47 C48 1.391(8) . ?
C48 C49 1.448(10) . ?
C49 C50 1.350(10) . ?
C50 C51 1.414(8) . ?
C52 C53 1.373(9) . ?
C53 C54 1.436(9) . ?
C54 C55 1.406(7) . ?
C55 C56 1.419(8) . ?
C56 C57 1.508(7) . ?
C57 C58 1.413(8) . ?
C58 C59 1.398(7) . ?
C59 C60 1.363(8) . ?
C60 C61 1.397(9) . ?
C60 C62 1.453(7) . ?
C63 C64 1.427(9) . ?
C63 C68 1.455(9) . ?
C64 C65 1.326(8) . ?
C65 C66 1.356(10) . ?
C66 C67 1.372(9) . ?
C67 C68 1.383(7) . ?
N14 C69 1.362(10) . ?
N14 C73 1.396(10) . ?
C69 C70 1.406(11) . ?
C70 C71 1.386(11) . ?
C71 C72 1.385(11) . ?
C72 C73 1.348(12) . ?
C73 C74 1.535(12) . ?
N14A C73A 1.354(14) . ?
N14A C69A 1.369(14) . ?
C69A C70A 1.380(15) . ?
C70A C71A 1.343(14) . ?
C71A C72A 1.368(15) . ?
C72A C73A 1.352(16) . ?
C73A C74 1.469(17) . ?
N15 C78 1.286(7) . ?
N15 C74 1.392(9) . ?
C74 C75 1.423(10) . ?
C75 C76 1.386(11) . ?
C76 C77 1.365(10) . ?
C77 C78 1.361(8) . ?
C77 C79 1.424(10) . ?
C80 C85 1.370(7) . ?
C80 C81 1.390(7) . ?
C81 C82 1.381(7) . ?
C82 C83 1.397(7) . ?
C83 C84 1.395(7) . ?
C84 C85 1.385(7) . ?
N17 C90 1.309(10) . ?
N17 C86 1.345(10) . ?
C86 C87 1.324(10) . ?
C87 C88 1.399(11) . ?
C88 C89 1.417(11) . ?
C89 C90 1.333(10) . ?
C90 C91 1.539(12) . ?
N18 C91 1.349(8) . ?
N18 C95 1.379(9) . ?
C91 C92 1.413(10) . ?
C92 C93 1.369(10) . ?
C93 C94 1.380(8) . ?
C94 C95 1.384(9) . ?
C94 C96 1.443(11) . ?
C97 C98 1.375(10) . ?
C97 C102 1.467(8) . ?
C98 C99 1.397(10) . ?
C99 C100 1.383(8) . ?
C100 C101 1.435(10) . ?
C101 C102 1.371(9) . ?
C103 C104 1.368(8) . ?
C104 C105 1.373(10) . ?
C105 C106 1.345(10) . ?
C106 C107 1.330(9) . ?
C107 C108 1.500(9) . ?
C108 C109 1.380(10) . ?
C109 C110 1.378(9) . ?
C110 C111 1.381(8) . ?
C111 C112 1.310(9) . ?
C111 C113 1.507(9) . ?
C114 C115 1.364(10) . ?
C114 C119 1.416(8) . ?
C115 C116 1.379(10) . ?
C116 C117 1.333(8) . ?
C117 C118 1.377(11) . ?
C118 C119 1.451(9) . ?
N24 C124 1.346(10) . ?
N24 C120 1.348(10) . ?
C120 C121 1.391(11) . ?
C121 C122 1.321(11) . ?
C123 C124 1.383(11) . ?
C123 C122 1.463(11) . ?
C124 C125 1.456(11) . ?
N25 C129 1.324(8) . ?
N25 C125 1.329(9) . ?
C125 C126 1.363(9) . ?
C126 C127 1.369(9) . ?
C127 C128 1.388(9) . ?
C128 C129 1.351(8) . ?
C128 C130 1.455(10) . ?
C130 N26 1.292(9) . ?
N26 C131 1.372(9) . ?
C131 C136 1.386(9) . ?
C131 C132 1.386(9) . ?
C132 C133 1.430(10) . ?
C133 C134 1.416(9) . ?
C134 C135 1.410(8) . ?
C135 C136 1.350(9) . ?
N27 C141 1.345(9) . ?
N27 C137 1.376(9) . ?
C137 C138 1.398(11) . ?
C138 C139 1.367(11) . ?
C139 C140 1.360(12) . ?
C140 C141 1.353(11) . ?
C141 C142 1.403(10) . ?
C145 C146 1.359(7) . ?
C145 C144 1.376(7) . ?
C145 C147 1.468(10) . ?
N28 C142 1.361(7) . ?
N28 C146 1.379(7) . ?
C142 C143 1.346(7) . ?
C143 C144 1.351(7) . ?
C148 C153 1.402(11) . ?
C148 C149 1.463(10) . ?
C149 C150 1.384(10) . ?
C150 C151 1.441(10) . ?
C151 C152 1.398(9) . ?
C152 C153 1.353(10) . ?
N31 C154 1.319(9) . ?
N31 C158 1.359(10) . ?
C154 C155 1.333(11) . ?
C156 C155 1.407(11) . ?
C156 C157 1.408(9) . ?
C157 C158 1.379(10) . ?
C158 C159 1.505(10) . ?
C159 C160 1.356(7) . ?
C160 C161 1.358(6) . ?
C161 C162 1.375(6) . ?
C162 C163 1.358(7) . ?
C162 C164 1.408(8) . ?
C165 C166 1.397(8) . ?
C165 C170 1.399(9) . ?
C166 C167 1.371(8) . ?
C167 C168 1.344(9) . ?
C168 C169 1.400(8) . ?
C169 C170 1.393(8) . ?
N34 C175 1.348(6) . ?
N34 C171 1.360(6) . ?
C171 C172 1.367(7) . ?
C172 C173 1.364(6) . ?
C173 C174 1.378(6) . ?
C174 C175 1.373(6) . ?
C175 C176 1.466(9) . ?
C176 C177 1.379(10) . ?
C177 C178 1.358(10) . ?
C178 C179 1.364(10) . ?
C179 C180 1.430(10) . ?
C179 C181 1.444(10) . ?
C182 C183 1.349(9) . ?
C182 C187 1.426(9) . ?
C183 C184 1.378(9) . ?
C184 C185 1.393(9) . ?
C185 C186 1.357(8) . ?
C186 C187 1.374(9) . ?
C188 C189 1.359(7) . ?
C189 C190 1.354(7) . ?
C190 C191 1.373(7) . ?
C191 C192 1.359(6) . ?
C192 C193 1.550(8) . ?
C193 C194 1.372(6) . ?
C194 C195 1.358(7) . ?
C195 C196 1.358(6) . ?
C196 C197 1.333(6) . ?
C196 C198 1.367(9) . ?
C199 C200 1.406(9) . ?
C199 C204 1.413(8) . ?
C200 C201 1.369(9) . ?
C201 C202 1.388(8) . ?
C202 C203 1.446(9) . ?
C203 C204 1.341(9) . ?
O6W O6W 1.79(4) 2_755 ?
O14W O19W 1.10(4) . ?
N700 C700 1.274(14) . ?
C701 C700 1.481(14) . ?

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
_geom_angle_publ_flag
N2 Zn1 N21 93.8(2) . . ?
N2 Zn1 N11 169.3(2) . . ?
N21 Zn1 N11 93.38(19) . . ?
N2 Zn1 N12 96.19(19) . . ?
N21 Zn1 N12 168.1(2) . . ?
N11 Zn1 N12 77.69(18) . . ?
N2 Zn1 N1 77.1(2) . . ?
N21 Zn1 N1 93.2(2) . . ?
N11 Zn1 N1 94.6(2) . . ?
N12 Zn1 N1 95.3(2) . . ?
N2 Zn1 N22 94.5(2) . . ?
N21 Zn1 N22 75.9(2) . . ?
N11 Zn1 N22 95.0(2) . . ?
N12 Zn1 N22 96.9(2) . . ?
N1 Zn1 N22 165.9(2) . . ?
N34 Zn2 N27 98.2(3) . . ?
N34 Zn2 N5A 96.8(3) . . ?
N27 Zn2 N5A 164.1(3) . . ?
N34 Zn2 N35 76.7(2) . . ?
N27 Zn2 N35 96.2(2) . . ?
N5A Zn2 N35 92.2(3) . . ?
N34 Zn2 N4 94.5(3) . . ?
N27 Zn2 N4 95.8(3) . . ?
N5A Zn2 N4 77.8(3) . . ?
N35 Zn2 N4 166.0(3) . . ?
N34 Zn2 N28 169.0(2) . . ?
N27 Zn2 N28 74.0(2) . . ?
N5A Zn2 N28 91.8(3) . . ?
N35 Zn2 N28 96.1(2) . . ?
N4 Zn2 N28 94.0(3) . . ?
N34 Zn2 N5 91.9(5) . . ?
N27 Zn2 N5 165.9(4) . . ?
N5A Zn2 N5 6.8(5) . . ?
N35 Zn2 N5 95.6(3) . . ?
N4 Zn2 N5 73.5(3) . . ?
N28 Zn2 N5 97.2(5) . . ?
N14 Zn3 N8 89.6(3) . . ?
N14 Zn3 N37 99.8(3) . . ?
N8 Zn3 N37 169.9(2) . . ?
N14 Zn3 N7 94.5(3) . . ?
N8 Zn3 N7 76.8(2) . . ?
N37 Zn3 N7 98.3(2) . . ?
N14 Zn3 N15 78.1(2) . . ?
N8 Zn3 N15 93.0(2) . . ?
N37 Zn3 N15 92.8(2) . . ?
N7 Zn3 N15 167.6(2) . . ?
N14 Zn3 N38 167.0(2) . . ?
N8 Zn3 N38 95.3(2) . . ?
N37 Zn3 N38 76.39(19) . . ?
N7 Zn3 N38 98.28(19) . . ?
N15 Zn3 N38 89.68(19) . . ?
N14 Zn3 N14A 14.0(5) . . ?
N8 Zn3 N14A 103.3(5) . . ?
N37 Zn3 N14A 86.3(4) . . ?
N7 Zn3 N14A 100.2(4) . . ?
N15 Zn3 N14A 74.9(3) . . ?
N38 Zn3 N14A 156.2(4) . . ?
N17 Zn4 N31 98.8(3) . . ?
N17 Zn4 N24 94.1(3) . . ?
N31 Zn4 N24 92.6(3) . . ?
N17 Zn4 N18 77.2(3) . . ?
N31 Zn4 N18 171.9(3) . . ?
N24 Zn4 N18 94.8(3) . . ?
N17 Zn4 N25 165.8(3) . . ?
N31 Zn4 N25 93.1(3) . . ?
N24 Zn4 N25 77.6(2) . . ?
N18 Zn4 N25 91.9(2) . . ?
N17 Zn4 N32 97.5(3) . . ?
N31 Zn4 N32 77.1(2) . . ?
N24 Zn4 N32 165.5(3) . . ?
N18 Zn4 N32 96.2(2) . . ?
N25 Zn4 N32 92.6(2) . . ?
F22 I2 F23 113.3(9) . . ?
F22 I2 F21 112.2(9) . . ?
F23 I2 F21 112.8(10) . . ?
F22 I2 F24 105.1(9) . . ?
F23 I2 F24 106.9(10) . . ?
F21 I2 F24 105.8(9) . . ?
F33 I3 F31 121.8(12) . . ?
F33 I3 F34 103.4(9) . . ?
F31 I3 F34 112.8(10) . . ?
F33 I3 F32 116.1(9) . . ?
F31 I3 F32 100.6(10) . . ?
F34 I3 F32 100.5(11) . . ?
F44 I4 F42 123.1(7) . . ?
F44 I4 F41 114.5(7) . . ?
F42 I4 F41 108.9(6) . . ?
F44 I4 F43 103.7(6) . . ?
F42 I4 F43 104.5(6) . . ?
F41 I4 F43 98.3(5) . . ?
F53 I5 F51 113.6(12) . . ?
F53 I5 F54 116.9(12) . . ?
F51 I5 F54 108.3(13) . . ?
F53 I5 F52 114.3(12) . . ?
F51 I5 F52 104.5(12) . . ?
F54 I5 F52 97.4(11) . . ?
F64 I6 F61 113.4(9) . . ?
F64 I6 F63 111.7(10) . . ?
F61 I6 F63 111.8(11) . . ?
F64 I6 F62 108.9(10) . . ?
F61 I6 F62 109.7(9) . . ?
F63 I6 F62 100.5(9) . . ?
F71 I7 F71' 35.5(13) . . ?
F71 I7 F74' 94.3(13) . . ?
F71' I7 F74' 118.0(12) . . ?
F71 I7 F73 115.9(11) . . ?
F71' I7 F73 90.7(11) . . ?
F74' I7 F73 149.6(14) . . ?
F71 I7 F74 120.7(11) . . ?
F71' I7 F74 120.9(13) . . ?
F74' I7 F74 41.3(12) . . ?
F73 I7 F74 116.6(12) . . ?
F71 I7 F72' 144.3(14) . . ?
F71' I7 F72' 110.0(12) . . ?
F74' I7 F72' 117.8(14) . . ?
F73 I7 F72' 35.5(12) . . ?
F74 I7 F72' 81.1(12) . . ?
F71 I7 F73' 90.4(12) . . ?
F71' I7 F73' 104.6(12) . . ?
F74' I7 F73' 109.8(12) . . ?
F73 I7 F73' 68.5(11) . . ?
F74 I7 F73' 133.5(13) . . ?
F72' I7 F73' 92.7(10) . . ?
F71 I7 F72 105.1(12) . . ?
F71' I7 F72 136.5(13) . . ?
F74' I7 F72 68.3(12) . . ?
F73 I7 F72 98.4(10) . . ?
F74 I7 F72 92.7(11) . . ?
F72' I7 F72 101.4(11) . . ?
F73' I7 F72 43.2(11) . . ?
F84 I8 F82 134.7(12) . . ?
F84 I8 F83 110.2(13) . . ?
F82 I8 F83 104.3(12) . . ?
F84 I8 F81 103.9(11) . . ?
F82 I8 F81 97.8(12) . . ?
F83 I8 F81 100.2(11) . . ?
F93 B9 F92 105.8(15) . . ?
F93 B9 F94 106.3(14) . . ?
F92 B9 F94 119.2(16) . . ?
F93 B9 F91 111.1(15) . . ?
F92 B9 F91 105.2(14) . . ?
F94 B9 F91 109.2(15) . . ?
F102 B10 F101 108.9(7) . . ?
F102 B10 F104 121.1(8) . . ?
F101 B10 F104 110.1(8) . . ?
F102 B10 F103 97.6(8) . . ?
F101 B10 F103 109.1(9) . . ?
F104 B10 F103 108.9(8) . . ?
F111 B11 F114 124.0(15) . . ?
F111 B11 F113 103.1(13) . . ?
F114 B11 F113 108.7(15) . . ?
F111 B11 F112 106.2(14) . . ?
F114 B11 F112 99.7(13) . . ?
F113 B11 F112 115.9(15) . . ?
N800 C800 C801 167.1(17) . . ?
F124 B12 F121 130.5(16) . . ?
F124 B12 F122 105.5(12) . . ?
F121 B12 F122 103.1(12) . . ?
F124 B12 F123 95.7(12) . . ?
F121 B12 F123 101.4(13) . . ?
F122 B12 F123 123.1(16) . . ?
F133 B13 F132 112.8(16) . . ?
F133 B13 F134 107.8(16) . . ?
F132 B13 F134 112.2(16) . . ?
F133 B13 F131 104.8(15) . . ?
F132 B13 F131 109.9(16) . . ?
F134 B13 F131 109.1(16) . . ?
F154 B15 F153 106.9(14) . . ?
F154 B15 F152 110.3(16) . . ?
F153 B15 F152 112.2(15) . . ?
F154 B15 F151 116.5(15) . . ?
F153 B15 F151 109.2(16) . . ?
F152 B15 F151 101.9(15) . . ?
F162 B16 F164 123.0(13) . . ?
F162 B16 F161 110.5(11) . . ?
F164 B16 F161 114.1(12) . . ?
F162 B16 F163 95.6(12) . . ?
F164 B16 F163 98.6(11) . . ?
F161 B16 F163 112.1(13) . . ?
F173 B17 F174 111.6(16) . . ?
F173 B17 F172 118.1(16) . . ?
F174 B17 F172 101.5(14) . . ?
F173 B17 F171 109.3(14) . . ?
F174 B17 F171 104.9(15) . . ?
F172 B17 F171 110.5(16) . . ?
C1 N1 C5 116.5(6) . . ?
C1 N1 Zn1 128.4(5) . . ?
C5 N1 Zn1 115.1(5) . . ?
C6 N2 C10 118.6(6) . . ?
C6 N2 Zn1 115.1(4) . . ?
C10 N2 Zn1 124.9(5) . . ?
C11 N3 C12 115.1(7) . . ?
C28 N6 C29 117.4(6) . . ?
C35 N7 C39 113.6(6) . . ?
C35 N7 Zn3 128.4(5) . . ?
C39 N7 Zn3 118.0(4) . . ?
C40 N8 C44 117.3(6) . . ?
C40 N8 Zn3 115.9(5) . . ?
C44 N8 Zn3 126.7(5) . . ?
C45 N9 C46 119.7(6) . . ?
C32 N10 C49 127.7(6) . . ?
C32 N10 C15 118.4(5) . . ?
C49 N10 C15 113.0(6) . . ?
C52 N11 C56 120.6(6) . . ?
C52 N11 Zn1 125.9(5) . . ?
C56 N11 Zn1 113.5(4) . . ?
C57 N12 C61 117.5(5) . . ?
C57 N12 Zn1 115.7(4) . . ?
C61 N12 Zn1 125.7(4) . . ?
C62 N13 C63 117.5(5) . . ?
C79 N16 C80 116.1(7) . . ?
C96 N19 C97 120.7(7) . . ?
C107 N21 C103 116.1(6) . . ?
C107 N21 Zn1 117.2(5) . . ?
C103 N21 Zn1 126.7(5) . . ?
C100 N20 C83 123.4(5) . . ?
C100 N20 C66 120.5(6) . . ?
C83 N20 C66 116.0(5) . . ?
C108 N22 C112 118.1(6) . . ?
C108 N22 Zn1 113.9(5) . . ?
C112 N22 Zn1 126.7(4) . . ?
C113 N23 C114 118.9(6) . . ?
C159 N32 C163 120.9(6) . . ?
C159 N32 Zn4 114.6(4) . . ?
C163 N32 Zn4 123.8(4) . . ?
C164 N33 C165 117.5(7) . . ?
C176 N35 C180 119.8(7) . . ?
C176 N35 Zn2 115.1(5) . . ?
C180 N35 Zn2 124.8(5) . . ?
C181 N36 C182 120.9(7) . . ?
C188 N37 C192 115.6(6) . . ?
C188 N37 Zn3 126.9(4) . . ?
C192 N37 Zn3 117.1(4) . . ?
C197 N38 C193 117.7(5) . . ?
C197 N38 Zn3 124.6(4) . . ?
C193 N38 Zn3 117.5(4) . . ?
C198 N39 C199 120.8(6) . . ?
C168 N40 C185 120.6(6) . . ?
C168 N40 C202 118.5(6) . . ?
C185 N40 C202 120.5(6) . . ?
C151 N30 C134 124.1(6) . . ?
C151 N30 C117 118.3(6) . . ?
C134 N30 C117 117.1(6) . . ?
C147 N29 C148 114.9(7) . . ?
N1 C1 C2 122.7(7) . . ?
C3 C2 C1 120.7(7) . . ?
C2 C3 C4 118.4(8) . . ?
C5 C4 C3 118.7(7) . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 C6 112.1(7) . . ?
C4 C5 C6 125.1(7) . . ?
N2 C6 C7 126.5(7) . . ?
N2 C6 C5 117.9(6) . . ?
C7 C6 C5 115.6(7) . . ?
C6 C7 C8 114.4(7) . . ?
C9 C8 C7 118.1(6) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 C11 119.2(7) . . ?
C8 C9 C11 119.5(7) . . ?
C9 C10 N2 120.9(7) . . ?
N3 C11 C9 123.7(7) . . ?
C17 C12 C13 121.1(6) . . ?
C17 C12 N3 124.5(6) . . ?
C13 C12 N3 114.4(7) . . ?
C12 C13 C14 119.3(7) . . ?
C15 C14 C13 116.1(7) . . ?
C16 C15 C14 122.6(7) . . ?
C16 C15 N10 121.5(7) . . ?
C14 C15 N10 115.9(6) . . ?
C17 C16 C15 121.2(7) . . ?
C16 C17 C12 119.5(6) . . ?
C18 N4 C22 119.7(7) . . ?
C18 N4 Zn2 125.1(5) . . ?
C22 N4 Zn2 115.2(5) . . ?
N4 C18 C19 122.9(8) . . ?
C20 C19 C18 116.4(9) . . ?
C19 C20 C21 120.6(8) . . ?
C20 C21 C22 120.5(8) . . ?
N4 C22 C21 119.3(8) . . ?
N4 C22 C23 123.3(8) . . ?
C21 C22 C23 115.6(8) . . ?
N4 C22 C23A 115.0(7) . . ?
C21 C22 C23A 124.5(8) . . ?
C23 C22 C23A 25.9(10) . . ?
C27 N5 C23 129.5(13) . . ?
C27 N5 Zn2 116.3(8) . . ?
C23 N5 Zn2 113.5(9) . . ?
N5 C23 C24 107.9(12) . . ?
N5 C23 C22 109.3(11) . . ?
C24 C23 C22 139.3(10) . . ?
C25 C24 C23 131.5(12) . . ?
C26 C25 C24 108.3(13) . . ?
C27 C26 C25 131.0(15) . . ?
C27 C26 C28 105.1(12) . . ?
C25 C26 C28 121.4(12) . . ?
C26 C27 N5 111.6(13) . . ?
C27A N5A C23A 117.6(9) . . ?
C27A N5A Zn2 128.1(6) . . ?
C23A N5A Zn2 114.2(7) . . ?
N5A C23A C24A 119.8(9) . . ?
N5A C23A C22 115.8(8) . . ?
C24A C23A C22 123.1(8) . . ?
C25A C24A C23A 120.6(9) . . ?
C26A C25A C24A 118.7(10) . . ?
C25A C26A C27A 120.7(10) . . ?
C25A C26A C28 121.1(9) . . ?
C27A C26A C28 115.8(8) . . ?
N5A C27A C26A 122.0(9) . . ?
N6 C28 C26A 120.2(7) . . ?
N6 C28 C26 117.2(8) . . ?
C26A C28 C26 25.6(9) . . ?
C30 C29 N6 120.7(7) . . ?
C30 C29 C34 109.4(8) . . ?
N6 C29 C34 129.7(7) . . ?
C29 C30 C31 124.8(7) . . ?
C32 C31 C30 117.8(8) . . ?
C33 C32 C31 122.2(8) . . ?
C33 C32 N10 119.7(7) . . ?
C31 C32 N10 117.9(7) . . ?
C34 C33 C32 120.4(8) . . ?
C33 C34 C29 124.7(8) . . ?
N7 C35 C36 120.3(7) . . ?
C37 C36 C35 122.6(7) . . ?
C38 C37 C36 115.6(9) . . ?
C37 C38 C39 123.7(9) . . ?
C38 C39 N7 124.0(7) . . ?
C38 C39 C40 125.4(8) . . ?
N7 C39 C40 110.3(6) . . ?
N8 C40 C41 125.0(6) . . ?
N8 C40 C39 118.8(7) . . ?
C41 C40 C39 116.1(7) . . ?
C40 C41 C42 113.4(7) . . ?
C41 C42 C43 121.1(7) . . ?
C44 C43 C45 118.9(7) . . ?
C44 C43 C42 117.1(7) . . ?
C45 C43 C42 124.0(7) . . ?
C43 C44 N8 125.7(7) . . ?
N9 C45 C43 124.1(7) . . ?
C47 C46 N9 123.7(7) . . ?
C47 C46 C51 115.7(6) . . ?
N9 C46 C51 120.4(7) . . ?
C46 C47 C48 125.1(7) . . ?
C47 C48 C49 117.5(7) . . ?
C50 C49 N10 124.7(7) . . ?
C50 C49 C48 118.9(7) . . ?
N10 C49 C48 116.4(7) . . ?
C49 C50 C51 120.8(7) . . ?
C50 C51 C46 121.5(7) . . ?
N11 C52 C53 121.8(7) . . ?
C52 C53 C54 119.3(6) . . ?
C55 C54 C53 119.3(6) . . ?
C54 C55 C56 116.3(6) . . ?
N11 C56 C55 122.6(5) . . ?
N11 C56 C57 117.7(6) . . ?
C55 C56 C57 119.7(6) . . ?
N12 C57 C58 122.9(5) . . ?
N12 C57 C56 113.7(6) . . ?
C58 C57 C56 123.4(6) . . ?
C59 C58 C57 118.2(6) . . ?
C60 C59 C58 118.4(6) . . ?
C59 C60 C61 119.9(5) . . ?
C59 C60 C62 123.4(6) . . ?
C61 C60 C62 116.7(6) . . ?
N12 C61 C60 122.5(6) . . ?
N13 C62 C60 120.1(6) . . ?
C64 C63 C68 122.1(5) . . ?
C64 C63 N13 119.2(6) . . ?
C68 C63 N13 118.7(6) . . ?
C65 C64 C63 116.3(7) . . ?
C64 C65 C66 124.6(7) . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 N20 123.4(6) . . ?
C67 C66 N20 116.8(6) . . ?
C66 C67 C68 122.5(7) . . ?
C67 C68 C63 114.6(6) . . ?
C69 N14 C73 113.8(9) . . ?
C69 N14 Zn3 126.9(6) . . ?
C73 N14 Zn3 119.2(7) . . ?
N14 C69 C70 125.7(8) . . ?
C71 C70 C69 114.4(9) . . ?
C72 C71 C70 124.0(10) . . ?
C73 C72 C71 115.8(9) . . ?
C72 C73 N14 126.2(9) . . ?
C72 C73 C74 121.1(8) . . ?
N14 C73 C74 112.1(8) . . ?
C73A N14A C69A 119.9(14) . . ?
C73A N14A Zn3 117.9(11) . . ?
C69A N14A Zn3 122.2(9) . . ?
N14A C69A C70A 118.7(13) . . ?
C71A C70A C69A 119.9(15) . . ?
C70A C71A C72A 119.5(15) . . ?
C73A C72A C71A 120.5(14) . . ?
C72A C73A N14A 119.9(15) . . ?
C72A C73A C74 127.9(12) . . ?
N14A C73A C74 111.7(13) . . ?
C78 N15 C74 115.1(6) . . ?
C78 N15 Zn3 131.0(5) . . ?
C74 N15 Zn3 113.9(4) . . ?
N15 C74 C75 119.8(7) . . ?
N15 C74 C73A 119.8(8) . . ?
C75 C74 C73A 117.8(9) . . ?
N15 C74 C73 115.6(7) . . ?
C75 C74 C73 124.1(8) . . ?
C73A C74 C73 24.0(10) . . ?
C76 C75 C74 119.8(8) . . ?
C77 C76 C75 118.7(7) . . ?
C78 C77 C76 116.8(7) . . ?
C78 C77 C79 120.2(7) . . ?
C76 C77 C79 122.9(7) . . ?
N15 C78 C77 129.5(7) . . ?
N16 C79 C77 122.0(8) . . ?
C85 C80 C81 121.5(6) . . ?
C85 C80 N16 124.6(6) . . ?
C81 C80 N16 113.9(6) . . ?
C82 C81 C80 118.0(6) . . ?
C81 C82 C83 123.0(6) . . ?
C84 C83 C82 115.4(6) . . ?
C84 C83 N20 122.6(6) . . ?
C82 C83 N20 121.7(5) . . ?
C85 C84 C83 123.1(6) . . ?
C80 C85 C84 118.3(6) . . ?
C90 N17 C86 118.4(7) . . ?
C90 N17 Zn4 116.9(6) . . ?
C86 N17 Zn4 124.5(6) . . ?
C87 C86 N17 125.9(9) . . ?
C86 C87 C88 113.3(10) . . ?
C87 C88 C89 122.8(9) . . ?
C90 C89 C88 115.5(9) . . ?
N17 C90 C89 123.7(9) . . ?
N17 C90 C91 116.8(7) . . ?
C89 C90 C91 119.4(9) . . ?
C91 N18 C95 117.7(7) . . ?
C91 N18 Zn4 116.0(5) . . ?
C95 N18 Zn4 125.7(5) . . ?
N18 C91 C92 121.6(8) . . ?
N18 C91 C90 112.4(7) . . ?
C92 C91 C90 126.1(7) . . ?
C93 C92 C91 119.4(7) . . ?
C92 C93 C94 119.7(8) . . ?
C93 C94 C95 118.8(8) . . ?
C93 C94 C96 129.9(8) . . ?
C95 C94 C96 110.8(7) . . ?
N18 C95 C94 122.5(7) . . ?
N19 C96 C94 120.7(8) . . ?
C98 C97 N19 123.7(6) . . ?
C98 C97 C102 117.2(7) . . ?
N19 C97 C102 119.1(7) . . ?
C97 C98 C99 122.7(6) . . ?
C100 C99 C98 120.2(7) . . ?
N20 C100 C99 120.1(7) . . ?
N20 C100 C101 120.9(6) . . ?
C99 C100 C101 119.0(7) . . ?
C102 C101 C100 120.8(6) . . ?
C101 C102 C97 119.8(7) . . ?
N21 C103 C104 122.1(7) . . ?
C103 C104 C105 119.7(7) . . ?
C106 C105 C104 117.0(7) . . ?
C107 C106 C105 119.4(8) . . ?
N21 C107 C106 125.7(7) . . ?
N21 C107 C108 114.5(6) . . ?
C106 C107 C108 119.8(7) . . ?
N22 C108 C109 119.3(7) . . ?
N22 C108 C107 116.6(7) . . ?
C109 C108 C107 124.0(6) . . ?
C110 C109 C108 122.7(6) . . ?
C109 C110 C111 116.8(7) . . ?
C112 C111 C110 119.4(6) . . ?
C112 C111 C113 118.1(6) . . ?
C110 C111 C113 122.4(7) . . ?
C111 C112 N22 123.5(6) . . ?
N23 C113 C111 124.6(6) . . ?
C115 C114 N23 120.9(6) . . ?
C115 C114 C119 121.8(6) . . ?
N23 C114 C119 117.1(7) . . ?
C114 C115 C116 121.0(6) . . ?
C117 C116 C115 122.1(8) . . ?
C116 C117 C118 117.2(7) . . ?
C116 C117 N30 128.2(7) . . ?
C118 C117 N30 114.6(6) . . ?
C117 C118 C119 125.0(7) . . ?
C114 C119 C118 112.6(7) . . ?
C124 N24 C120 123.8(8) . . ?
C124 N24 Zn4 111.3(6) . . ?
C120 N24 Zn4 124.9(6) . . ?
N24 C120 C121 119.9(9) . . ?
C122 C121 C120 122.1(9) . . ?
C124 C123 C122 124.1(9) . . ?
C121 C122 C123 114.6(10) . . ?
N24 C124 C123 114.7(9) . . ?
N24 C124 C125 120.9(8) . . ?
C123 C124 C125 122.9(9) . . ?
C129 N25 C125 117.2(6) . . ?
C129 N25 Zn4 127.4(5) . . ?
C125 N25 Zn4 115.2(5) . . ?
N25 C125 C126 123.6(7) . . ?
N25 C125 C124 113.4(7) . . ?
C126 C125 C124 122.4(8) . . ?
C125 C126 C127 116.1(8) . . ?
C126 C127 C128 122.9(7) . . ?
C129 C128 C127 114.2(7) . . ?
C129 C128 C130 121.1(7) . . ?
C127 C128 C130 124.3(7) . . ?
N25 C129 C128 125.8(7) . . ?
N26 C130 C128 120.9(7) . . ?
C130 N26 C131 112.6(7) . . ?
N26 C131 C136 127.4(6) . . ?
N26 C131 C132 114.9(7) . . ?
C136 C131 C132 117.7(7) . . ?
C131 C132 C133 121.2(7) . . ?
C134 C133 C132 120.6(6) . . ?
C135 C134 C133 114.4(6) . . ?
C135 C134 N30 126.2(6) . . ?
C133 C134 N30 119.4(6) . . ?
C136 C135 C134 124.8(6) . . ?
C135 C136 C131 121.1(6) . . ?
C141 N27 C137 116.4(8) . . ?
C141 N27 Zn2 115.9(6) . . ?
C137 N27 Zn2 127.7(6) . . ?
N27 C137 C138 124.3(8) . . ?
C139 C138 C137 115.3(9) . . ?
C140 C139 C138 121.0(11) . . ?
C141 C140 C139 121.0(10) . . ?
N27 C141 C140 121.5(8) . . ?
N27 C141 C142 121.7(8) . . ?
C140 C141 C142 116.5(8) . . ?
C146 C145 C144 116.3(6) . . ?
C146 C145 C147 113.8(7) . . ?
C144 C145 C147 129.8(6) . . ?
C142 N28 C146 119.0(6) . . ?
C142 N28 Zn2 117.4(4) . . ?
C146 N28 Zn2 123.6(5) . . ?
C143 C142 N28 119.4(6) . . ?
C143 C142 C141 129.7(7) . . ?
N28 C142 C141 110.9(6) . . ?
C142 C143 C144 121.1(7) . . ?
C143 C144 C145 121.7(7) . . ?
C145 C146 N28 122.5(7) . . ?
N29 C147 C145 119.4(8) . . ?
N29 C148 C153 128.3(7) . . ?
N29 C148 C149 116.0(7) . . ?
C153 C148 C149 115.5(8) . . ?
C150 C149 C148 125.3(7) . . ?
C149 C150 C151 114.4(7) . . ?
C152 C151 N30 120.7(7) . . ?
C152 C151 C150 121.0(7) . . ?
N30 C151 C150 118.2(7) . . ?
C153 C152 C151 122.3(7) . . ?
C152 C153 C148 121.2(8) . . ?
C154 N31 C158 115.5(8) . . ?
C154 N31 Zn4 127.3(6) . . ?
C158 N31 Zn4 116.9(5) . . ?
N31 C154 C155 126.6(9) . . ?
C155 C156 C157 123.8(9) . . ?
C154 C155 C156 115.2(9) . . ?
C158 C157 C156 111.8(8) . . ?
N31 C158 C157 127.0(8) . . ?
N31 C158 C159 115.0(7) . . ?
C157 C158 C159 118.0(8) . . ?
N32 C159 C160 118.3(6) . . ?
N32 C159 C158 115.3(6) . . ?
C160 C159 C158 126.2(6) . . ?
C159 C160 C161 122.2(6) . . ?
C160 C161 C162 119.2(6) . . ?
C163 C162 C161 118.9(6) . . ?
C163 C162 C164 114.0(6) . . ?
C161 C162 C164 127.0(6) . . ?
C162 C163 N32 120.3(6) . . ?
N33 C164 C162 118.1(7) . . ?
C166 C165 C170 118.6(7) . . ?
C166 C165 N33 123.3(7) . . ?
C170 C165 N33 118.1(6) . . ?
C167 C166 C165 120.4(7) . . ?
C168 C167 C166 121.6(7) . . ?
C167 C168 C169 119.8(7) . . ?
C167 C168 N40 119.4(7) . . ?
C169 C168 N40 120.6(7) . . ?
C170 C169 C168 119.6(7) . . ?
C169 C170 C165 119.8(7) . . ?
C175 N34 C171 117.2(5) . . ?
C175 N34 Zn2 116.6(4) . . ?
C171 N34 Zn2 126.2(4) . . ?
N34 C171 C172 124.1(6) . . ?
C173 C172 C171 117.1(6) . . ?
C172 C173 C174 120.7(6) . . ?
C175 C174 C173 119.1(6) . . ?
N34 C175 C174 121.7(6) . . ?
N34 C175 C176 115.0(5) . . ?
C174 C175 C176 123.3(6) . . ?
N35 C176 C177 121.6(7) . . ?
N35 C176 C175 116.3(6) . . ?
C177 C176 C175 122.1(7) . . ?
C178 C177 C176 120.5(8) . . ?
C177 C178 C179 118.8(8) . . ?
C178 C179 C180 117.2(7) . . ?
C178 C179 C181 125.3(8) . . ?
C180 C179 C181 117.6(8) . . ?
N35 C180 C179 122.1(7) . . ?
N36 C181 C179 125.3(8) . . ?
C183 C182 N36 118.8(7) . . ?
C183 C182 C187 118.0(7) . . ?
N36 C182 C187 123.2(7) . . ?
C182 C183 C184 119.5(7) . . ?
C183 C184 C185 122.6(6) . . ?
C186 C185 C184 118.6(7) . . ?
C186 C185 N40 118.3(6) . . ?
C184 C185 N40 123.1(6) . . ?
C185 C186 C187 119.4(7) . . ?
C186 C187 C182 121.9(6) . . ?
N37 C188 C189 124.6(7) . . ?
C190 C189 C188 116.2(7) . . ?
C189 C190 C191 123.0(6) . . ?
C192 C191 C190 115.9(6) . . ?
N37 C192 C191 124.3(6) . . ?
N37 C192 C193 116.6(5) . . ?
C191 C192 C193 119.1(5) . . ?
C194 C193 N38 121.6(5) . . ?
C194 C193 C192 126.4(5) . . ?
N38 C193 C192 112.0(5) . . ?
C195 C194 C193 116.8(6) . . ?
C196 C195 C194 123.0(6) . . ?
C197 C196 C195 118.6(6) . . ?
C197 C196 C198 115.0(6) . . ?
C195 C196 C198 126.3(6) . . ?
C196 C197 N38 122.0(6) . . ?
N39 C198 C196 120.8(7) . . ?
C200 C199 C204 118.7(7) . . ?
C200 C199 N39 119.7(6) . . ?
C204 C199 N39 121.6(6) . . ?
C201 C200 C199 119.5(6) . . ?
C200 C201 C202 123.7(7) . . ?
C201 C202 N40 124.1(7) . . ?
C201 C202 C203 114.9(7) . . ?
N40 C202 C203 120.8(6) . . ?
C204 C203 C202 122.8(6) . . ?
C203 C204 C199 120.2(7) . . ?
N700 C700 C701 154.7(18) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.085

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 -0.053 0.316 0.104 34164 5611 ' '
2 0.000 0.538 0.250 7 0 ' '
3 0.000 0.462 0.750 7 1 ' '
4 0.021 0.814 0.042 8 1 ' '
5 0.021 0.186 0.542 8 1 ' '
6 0.028 0.220 0.479 10 3 ' '
7 0.028 0.780 0.979 10 4 ' '
8 0.035 0.968 0.210 9 1 ' '
9 0.035 0.032 0.710 9 1 ' '
10 0.062 0.800 0.062 8 1 ' '
11 0.062 0.200 0.562 8 1 ' '
12 0.113 0.846 0.249 15 2 ' '
13 0.113 0.154 0.749 15 2 ' '
14 0.186 0.896 0.443 18 4 ' '
15 0.186 0.104 0.943 18 3 ' '
16 0.314 0.396 0.057 19 6 ' '
17 0.314 0.604 0.557 19 5 ' '
18 0.386 0.346 0.251 15 3 ' '
19 0.387 0.654 0.751 15 3 ' '
20 0.442 0.301 0.440 9 1 ' '
21 0.442 0.699 0.940 9 2 ' '
22 0.464 0.468 0.290 9 1 ' '
23 0.464 0.532 0.790 9 1 ' '
24 0.472 0.720 0.021 10 3 ' '
25 0.472 0.280 0.521 10 3 ' '
26 0.482 0.315 0.460 7 1 ' '
27 0.482 0.685 0.960 7 1 ' '
28 0.500 0.038 0.250 7 0 ' '
29 0.500 0.962 0.750 7 1 ' '
30 0.521 0.314 0.042 8 1 ' '
31 0.521 0.686 0.542 8 1 ' '
32 0.528 0.720 0.479 10 3 ' '
33 0.528 0.280 0.979 10 4 ' '
34 0.535 0.468 0.210 9 1 ' '
35 0.535 0.532 0.710 9 1 ' '
36 0.562 0.300 0.062 8 1 ' '
37 0.562 0.700 0.562 8 1 ' '
38 0.613 0.346 0.249 15 2 ' '
39 0.613 0.654 0.749 15 2 ' '
40 0.686 0.396 0.443 18 4 ' '
41 0.686 0.604 0.943 18 3 ' '
42 0.814 0.896 0.057 19 6 ' '
43 0.814 0.104 0.557 19 5 ' '
44 0.886 0.846 0.251 15 3 ' '
45 0.887 0.154 0.751 15 3 ' '
46 0.942 0.801 0.440 9 1 ' '
47 0.942 0.199 0.940 9 2 ' '
48 0.964 0.968 0.290 9 1 ' '
49 0.964 0.032 0.790 9 1 ' '
50 0.972 0.220 0.021 10 3 ' '
51 0.972 0.780 0.521 10 3 ' '
52 0.982 0.815 0.460 7 1 ' '
53 0.982 0.185 0.960 7 1 ' '
_platon_squeeze_details          
;
;

