#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:09:15 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4128094
loop_
_publ_author_name
'Rizzuto, Felix J.'
'Pröhm, Patrick'
'Plajer, Alex J.'
'Greenfield, Jake L.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Hydrogen-Bond-Assisted Symmetry Breaking in a Network of Chiral
 Metal-Organic Assemblies.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1707
_journal_page_last               1715
_journal_paper_doi               10.1021/jacs.8b12323
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'(C153 H135 N27 ZN3 O9), 6(B F4), 0.5(C4 H10 O), 6.5(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C168 H161.5 B6 F24 N33.5 O10.5 Zn3'
_chemical_formula_weight         3534.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 104.784(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9958(11)
_cell_length_b                   35.3721(14)
_cell_length_c                   22.2126(7)
_cell_measurement_reflns_used    18467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.8900
_cell_measurement_theta_min      0.9957
_cell_volume                     18989.2(13)
_computing_cell_refinement       'XIA2 0.4.0.331-g9691117'
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.331-g9691117'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.181
_diffrn_reflns_theta_max         20.181
_diffrn_reflns_theta_min         0.817
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.040: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       rod
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3067
_refine_ls_number_reflns         19935
_refine_ls_number_restraints     7953
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3200
_refine_ls_wR_factor_ref         0.3385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13694
_reflns_number_total             19935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b12323_si_004.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C168 H161.50 B6 F24 N33.50 O10.50 Zn3'
_cod_database_code               4128094
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.992
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.8425(10) 0.0410(8) 0.6077(3) 0.080(3) Uani 0.38(2) 1 d . . P A 1
Zn1A Zn 0.8323(8) 0.0324(6) 0.6124(6) 0.080(3) Uani 0.28(3) 1 d . . P A 2
Zn1B Zn 0.8589(7) 0.0538(5) 0.6039(3) 0.080(3) Uani 0.34(2) 1 d . . P B 3
Zn2 Zn 0.78290(4) 0.47837(3) 0.64586(5) 0.0839(4) Uani 1 1 d . . . . .
Zn3 Zn 0.18706(5) 0.24324(4) 0.37718(6) 0.1001(4) Uani 1 1 d . . . . .
N100 N 0.1423(7) 0.2771(5) 0.4271(9) 0.098(6) Uani 0.610(17) 1 d D U P C 1
C100 C 0.0937(9) 0.2679(7) 0.4387(11) 0.120(8) Uani 0.610(17) 1 d D U P C 1
H100 H 0.074314 0.245832 0.420748 0.144 Uiso 0.610(17) 1 calc R U P C 1
C101 C 0.0723(10) 0.2911(8) 0.4771(13) 0.146(9) Uani 0.610(17) 1 d D U P C 1
H101 H 0.036994 0.285436 0.483379 0.175 Uiso 0.610(17) 1 calc R U P C 1
C102 C 0.1008(10) 0.3221(8) 0.5065(14) 0.166(10) Uani 0.610(17) 1 d D U P C 1
H102 H 0.086127 0.336971 0.534197 0.199 Uiso 0.610(17) 1 calc R U P C 1
C103 C 0.1513(9) 0.3313(7) 0.4950(12) 0.130(8) Uani 0.610(17) 1 d D U P C 1
H103 H 0.172696 0.352001 0.515179 0.156 Uiso 0.610(17) 1 calc R U P C 1
C104 C 0.1689(8) 0.3088(6) 0.4527(12) 0.114(7) Uani 0.610(17) 1 d D U P C 1
C105 C 0.2225(8) 0.3146(7) 0.4372(11) 0.098(7) Uani 0.610(17) 1 d D U P C 1
H105 H 0.243630 0.336273 0.453839 0.117 Uiso 0.610(17) 1 calc R U P C 1
N101 N 0.2418(7) 0.2928(6) 0.4034(11) 0.077(7) Uani 0.610(17) 1 d D U P C 1
C106 C 0.2902(8) 0.3032(11) 0.3858(11) 0.079(8) Uani 0.610(17) 1 d D U P C 1
C107 C 0.2821(12) 0.3075(15) 0.3240(12) 0.096(11) Uani 0.610(17) 1 d D U P C 1
H107 H 0.246872 0.303236 0.296186 0.116 Uiso 0.610(17) 1 calc R U P C 1
C108 C 0.3273(12) 0.3183(12) 0.3024(11) 0.096(11) Uani 0.610(17) 1 d D U P C 1
H108 H 0.321924 0.321547 0.258791 0.116 Uiso 0.610(17) 1 calc R U P C 1
C109 C 0.3815(11) 0.3247(13) 0.3419(12) 0.075(9) Uani 0.610(17) 1 d D U P C 1
C110 C 0.3863(9) 0.3205(8) 0.4060(11) 0.076(8) Uani 0.610(17) 1 d D U P C 1
H110 H 0.421362 0.323367 0.434759 0.091 Uiso 0.610(17) 1 calc R U P C 1
C111 C 0.3413(13) 0.3123(19) 0.4273(11) 0.089(10) Uani 0.610(17) 1 d D U P C 1
H111 H 0.344305 0.312687 0.470833 0.107 Uiso 0.610(17) 1 calc R U P C 1
N10A N 0.1302(9) 0.2845(6) 0.4027(12) 0.112(11) Uani 0.390(17) 1 d D U P C 2
C10A C 0.0807(10) 0.2778(6) 0.4139(16) 0.124(13) Uani 0.390(17) 1 d D U P C 2
H10A H 0.065019 0.253295 0.405073 0.149 Uiso 0.390(17) 1 calc R U P C 2
C10B C 0.0513(9) 0.3045(8) 0.438(2) 0.163(13) Uani 0.390(17) 1 d D U P C 2
H10B H 0.015334 0.299162 0.442275 0.196 Uiso 0.390(17) 1 calc R U P C 2
C10C C 0.0757(10) 0.3391(7) 0.4544(19) 0.164(13) Uani 0.390(17) 1 d D U P C 2
H10C H 0.056491 0.358194 0.470547 0.197 Uiso 0.390(17) 1 calc R U P C 2
C10D C 0.1282(10) 0.3459(6) 0.4474(17) 0.130(10) Uani 0.390(17) 1 d D U P C 2
H10D H 0.146315 0.369235 0.460709 0.156 Uiso 0.390(17) 1 calc R U P C 2
C10E C 0.1541(8) 0.3182(7) 0.4207(14) 0.108(10) Uani 0.390(17) 1 d D U P C 2
C10F C 0.2083(11) 0.3227(9) 0.4066(16) 0.093(10) Uani 0.390(17) 1 d D U P C 2
H10F H 0.226444 0.346314 0.416416 0.112 Uiso 0.390(17) 1 calc R U P C 2
N10B N 0.2324(12) 0.2980(11) 0.3826(18) 0.095(12) Uani 0.390(17) 1 d D U P C 2
C10G C 0.2849(12) 0.3068(19) 0.3734(17) 0.078(13) Uani 0.390(17) 1 d D U P C 2
C10H C 0.2888(13) 0.3045(17) 0.3142(15) 0.053(9) Uani 0.390(17) 1 d D U P C 2
H10H H 0.258560 0.296044 0.281818 0.063 Uiso 0.390(17) 1 calc R U P C 2
C10I C 0.3388(16) 0.3150(14) 0.3022(15) 0.053(9) Uani 0.390(17) 1 d D U P C 2
H10I H 0.342278 0.313611 0.260695 0.064 Uiso 0.390(17) 1 calc R U P C 2
C10J C 0.3853(17) 0.328(2) 0.350(2) 0.069(13) Uani 0.390(17) 1 d D U P C 2
C10K C 0.3788(13) 0.3266(12) 0.4112(17) 0.062(11) Uani 0.390(17) 1 d D U P C 2
H10K H 0.407803 0.335673 0.444573 0.074 Uiso 0.390(17) 1 calc R U P C 2
C10L C 0.3320(19) 0.313(3) 0.4233(15) 0.075(13) Uani 0.390(17) 1 d D U P C 2
H10L H 0.330966 0.307227 0.464791 0.090 Uiso 0.390(17) 1 calc R U P C 2
C112 C 0.4317(4) 0.3402(2) 0.3241(4) 0.080(2) Uani 1 1 d . U . . .
H112 H 0.422850 0.339137 0.277648 0.096 Uiso 1 1 calc R U . C 1
C113 C 0.4454(4) 0.3814(3) 0.3417(5) 0.102(3) Uani 1 1 d . U . . .
H11A H 0.472974 0.390579 0.320778 0.153 Uiso 1 1 calc R U . . .
H11B H 0.460301 0.383422 0.386928 0.153 Uiso 1 1 calc R U . . .
H11C H 0.411750 0.396741 0.328825 0.153 Uiso 1 1 calc R U . . .
C114 C 0.4862(4) 0.2821(3) 0.3245(4) 0.073(2) Uani 1 1 d . U . . .
N102 N 0.4816(3) 0.3176(2) 0.3466(3) 0.076(2) Uani 1 1 d D U . . .
O100 O 0.4476(3) 0.26735(18) 0.2872(3) 0.0866(17) Uani 1 1 d . U . . .
N103 N 0.8206(9) -0.0178(6) 0.6481(10) 0.100(7) Uani 0.56(2) 1 d D U P A 1
C115 C 0.8538(10) -0.0391(7) 0.6922(11) 0.124(8) Uani 0.56(2) 1 d D U P A 1
H115 H 0.890910 -0.030837 0.708246 0.148 Uiso 0.56(2) 1 calc R U P A 1
C116 C 0.8377(13) -0.0724(9) 0.7162(15) 0.147(12) Uani 0.56(2) 1 d D U P A 1
H116 H 0.861989 -0.085816 0.749197 0.177 Uiso 0.56(2) 1 calc R U P A 1
C117 C 0.7855(12) -0.0848(7) 0.6898(12) 0.157(10) Uani 0.56(2) 1 d D U P A 1
H117 H 0.772740 -0.107727 0.703493 0.188 Uiso 0.56(2) 1 calc R U P A 1
C118 C 0.7506(11) -0.0637(6) 0.6423(11) 0.132(8) Uani 0.56(2) 1 d D U P A 1
H118 H 0.713457 -0.071477 0.625292 0.159 Uiso 0.56(2) 1 calc R U P A 1
C119 C 0.7706(10) -0.0313(6) 0.6203(10) 0.102(8) Uani 0.56(2) 1 d D U P A 1
C120 C 0.7357(10) -0.0069(6) 0.5715(9) 0.094(7) Uani 0.56(2) 1 d D U P A 1
H120 H 0.697452 -0.012487 0.556026 0.113 Uiso 0.56(2) 1 calc R U P A 1
N104 N 0.7556(10) 0.0208(7) 0.5506(12) 0.101(9) Uani 0.56(2) 1 d D U P A 1
C121 C 0.7273(5) 0.0449(3) 0.5025(4) 0.106(3) Uani 1 1 d D U . A 1
C122 C 0.7434(5) 0.0528(4) 0.4496(5) 0.127(4) Uani 1 1 d D U . A 1
H122 H 0.779166 0.045425 0.446588 0.152 Uiso 1 1 calc R U . A 1
C123 C 0.7077(5) 0.0719(3) 0.3996(5) 0.114(4) Uani 1 1 d D U . A 1
H123 H 0.720042 0.077401 0.363483 0.137 Uiso 1 1 calc R U . A 1
C124 C 0.6560(4) 0.0826(2) 0.4018(4) 0.082(2) Uani 1 1 d D U . A 1
C125 C 0.6410(5) 0.0753(3) 0.4561(5) 0.116(4) Uani 1 1 d D U . A 1
H125 H 0.605388 0.082813 0.459508 0.139 Uiso 1 1 calc R U . A 1
C126 C 0.6765(5) 0.0571(3) 0.5062(4) 0.121(4) Uani 1 1 d D U . A 1
H126 H 0.665156 0.053167 0.543393 0.145 Uiso 1 1 calc R U . A 1
C127 C 0.6155(4) 0.1013(2) 0.3472(4) 0.086(3) Uani 1 1 d D U . A 1
H127 H 0.577453 0.094877 0.350587 0.103 Uiso 1 1 calc R U . A 1
C128 C 0.6201(5) 0.0876(3) 0.2854(4) 0.100(3) Uani 1 1 d D U . A 1
H12A H 0.591635 0.099723 0.252441 0.149 Uiso 1 1 calc R U . A 1
H12B H 0.614829 0.060091 0.282990 0.149 Uiso 1 1 calc R U . A 1
H12C H 0.656776 0.093797 0.279981 0.149 Uiso 1 1 calc R U . A 1
C129 C 0.5913(4) 0.1637(3) 0.3786(4) 0.081(2) Uani 1 1 d D U . A 1
N105 N 0.6206(3) 0.1425(2) 0.3508(3) 0.076(2) Uani 1 1 d D U . A 1
O101 O 0.5616(3) 0.14949(18) 0.4097(4) 0.103(2) Uani 1 1 d D U . A 1
N11A N 0.8492(9) -0.0038(6) 0.6463(10) 0.102(8) Uani 0.44(2) 1 d D U P A 2
C11A C 0.8855(9) -0.0215(7) 0.6928(13) 0.131(11) Uani 0.44(2) 1 d D U P A 2
H11D H 0.920440 -0.009937 0.709551 0.157 Uiso 0.44(2) 1 calc R U P A 2
C11B C 0.8749(12) -0.0557(8) 0.7176(13) 0.147(13) Uani 0.44(2) 1 d D U P A 2
H11E H 0.901368 -0.066986 0.751206 0.177 Uiso 0.44(2) 1 calc R U P A 2
C11C C 0.8250(13) -0.0729(8) 0.6922(16) 0.134(12) Uani 0.44(2) 1 d D U P A 2
H11F H 0.816154 -0.096275 0.708570 0.161 Uiso 0.44(2) 1 calc R U P A 2
C11D C 0.7876(10) -0.0560(6) 0.6427(11) 0.125(9) Uani 0.44(2) 1 d D U P A 2
H11G H 0.754202 -0.068524 0.622490 0.150 Uiso 0.44(2) 1 calc R U P A 2
C11E C 0.7998(10) -0.0205(8) 0.6232(16) 0.105(11) Uani 0.44(2) 1 d D U P A 2
C11F C 0.7626(11) -0.0019(8) 0.5685(10) 0.087(8) Uani 0.44(2) 1 d D U P A 2
H11H H 0.731363 -0.014868 0.543806 0.104 Uiso 0.44(2) 1 calc R U P A 2
N11B N 0.7732(13) 0.0311(7) 0.5556(12) 0.085(9) Uani 0.44(2) 1 d D U P A 2
N106 N 0.7355(3) 0.5288(2) 0.6128(3) 0.084(2) Uani 1 1 d D U . . .
C130 C 0.7353(4) 0.5620(3) 0.6404(4) 0.088(3) Uani 1 1 d D U . . .
H130 H 0.764599 0.567546 0.675911 0.105 Uiso 1 1 calc R U . . .
C131 C 0.6955(4) 0.5886(3) 0.6205(5) 0.109(4) Uani 1 1 d D U . . .
H131 H 0.697205 0.612156 0.641461 0.131 Uiso 1 1 calc R U . . .
C132 C 0.6531(5) 0.5809(3) 0.5698(6) 0.129(4) Uani 1 1 d D U . . .
H132 H 0.624325 0.598749 0.555516 0.155 Uiso 1 1 calc R U . . .
C133 C 0.6524(5) 0.5466(3) 0.5395(5) 0.122(4) Uani 1 1 d D U . . .
H133 H 0.623545 0.540728 0.503677 0.146 Uiso 1 1 calc R U . . .
C134 C 0.6944(4) 0.5212(3) 0.5622(4) 0.093(3) Uani 1 1 d D U . . .
C135 C 0.6965(5) 0.4855(3) 0.5302(5) 0.100(3) Uani 1 1 d D U . . .
H135 H 0.669465 0.479778 0.492702 0.120 Uiso 1 1 calc R U . . .
N107 N 0.7348(3) 0.4621(2) 0.5530(3) 0.085(2) Uani 1 1 d D U . . .
C136 C 0.7378(4) 0.4285(3) 0.5184(4) 0.085(3) Uani 1 1 d D U . . .
C137 C 0.6915(4) 0.4079(2) 0.4925(4) 0.082(2) Uani 1 1 d D U . . .
H137 H 0.657525 0.413419 0.502441 0.098 Uiso 1 1 calc R U . . .
C138 C 0.6945(4) 0.3780(2) 0.4500(4) 0.080(2) Uani 1 1 d D U . . .
H138 H 0.662342 0.363674 0.431747 0.096 Uiso 1 1 calc R U . . .
C139 C 0.7426(4) 0.3699(2) 0.4354(4) 0.078(2) Uani 1 1 d D U . . .
C140 C 0.7906(4) 0.3892(3) 0.4681(5) 0.098(3) Uani 1 1 d D U . . .
H140 H 0.825436 0.382479 0.461510 0.117 Uiso 1 1 calc R U . . .
C141 C 0.7878(4) 0.4176(3) 0.5093(5) 0.099(3) Uani 1 1 d D U . . .
H141 H 0.820766 0.429770 0.531706 0.119 Uiso 1 1 calc R U . . .
C142 C 0.7466(3) 0.3437(2) 0.3824(4) 0.075(2) Uani 1 1 d D U . . .
H142 H 0.780561 0.327828 0.396621 0.090 Uiso 1 1 calc R U . . .
C143 C 0.7515(5) 0.3657(3) 0.3276(5) 0.105(3) Uani 1 1 d D U . . .
H14A H 0.755046 0.348419 0.294365 0.158 Uiso 1 1 calc R U . . .
H14B H 0.784308 0.381974 0.339125 0.158 Uiso 1 1 calc R U . . .
H14C H 0.718444 0.381433 0.312851 0.158 Uiso 1 1 calc R U . . .
C144 C 0.6939(3) 0.2868(2) 0.3947(4) 0.074(2) Uani 1 1 d D U . . .
N108 N 0.6983(3) 0.3185(2) 0.3656(3) 0.0735(19) Uani 1 1 d D U . . .
O102 O 0.7333(2) 0.27428(17) 0.4374(3) 0.0859(17) Uani 1 1 d D U . . .
C145 C 0.5418(3) 0.2641(2) 0.3461(3) 0.071(2) Uani 1 1 d D U . . .
C146 C 0.5423(4) 0.2247(2) 0.3525(4) 0.074(2) Uani 1 1 d D U . . .
H146 H 0.508602 0.210915 0.344123 0.088 Uiso 1 1 calc R U . . .
C147 C 0.5929(4) 0.2058(2) 0.3712(4) 0.071(2) Uani 1 1 d D U . . .
C148 C 0.6415(4) 0.2258(2) 0.3842(4) 0.073(2) Uani 1 1 d D U . . .
H148 H 0.675610 0.212616 0.397762 0.087 Uiso 1 1 calc R U . . .
C149 C 0.6420(3) 0.2656(2) 0.3778(4) 0.070(2) Uani 1 1 d D U . . .
C150 C 0.5913(3) 0.2839(2) 0.3591(3) 0.073(2) Uani 1 1 d D U . . .
H150 H 0.590591 0.310640 0.355110 0.087 Uiso 1 1 calc R U . . .
N200 N 0.1522(4) 0.2552(3) 0.2814(5) 0.115(3) Uani 1 1 d D U . . .
C200 C 0.1081(6) 0.2764(5) 0.2565(7) 0.160(6) Uani 1 1 d D U . . .
H200 H 0.089898 0.289168 0.283344 0.193 Uiso 1 1 calc R U . . .
C201 C 0.0878(7) 0.2806(6) 0.1923(8) 0.203(9) Uani 1 1 d D U . . .
H201 H 0.057857 0.297180 0.175514 0.244 Uiso 1 1 calc R U . . .
C202 C 0.1117(7) 0.2603(6) 0.1540(7) 0.199(9) Uani 1 1 d D U . . .
H202 H 0.096069 0.260435 0.110284 0.239 Uiso 1 1 calc R U . . .
C203 C 0.1592(6) 0.2395(5) 0.1793(5) 0.166(6) Uani 1 1 d D U . . .
H203 H 0.178311 0.226884 0.153202 0.199 Uiso 1 1 calc R U . . .
C204 C 0.1778(5) 0.2375(4) 0.2432(5) 0.116(4) Uani 1 1 d D U . . .
C205 C 0.2281(4) 0.2155(3) 0.2740(5) 0.104(3) Uani 1 1 d D U . . .
H205 H 0.249045 0.202778 0.250031 0.125 Uiso 1 1 calc R U . . .
N201 N 0.2424(3) 0.2142(2) 0.3326(4) 0.088(2) Uani 1 1 d D U . . .
C206 C 0.2920(4) 0.1955(3) 0.3630(4) 0.083(3) Uani 1 1 d D U . . .
C207 C 0.2908(4) 0.1633(3) 0.3981(5) 0.098(3) Uani 1 1 d D U . . .
H207 H 0.256398 0.152870 0.400307 0.117 Uiso 1 1 calc R U . . .
C208 C 0.3399(4) 0.1463(3) 0.4299(5) 0.093(3) Uani 1 1 d D U . . .
H208 H 0.338386 0.123532 0.452155 0.112 Uiso 1 1 calc R U . . .
C209 C 0.3906(3) 0.1615(2) 0.4303(4) 0.076(2) Uani 1 1 d D U . . .
C210 C 0.3913(4) 0.1942(2) 0.3969(4) 0.079(2) Uani 1 1 d D U . . .
H210 H 0.425785 0.205460 0.396681 0.095 Uiso 1 1 calc R U . . .
C211 C 0.3424(4) 0.2111(2) 0.3633(4) 0.080(2) Uani 1 1 d D U . . .
H211 H 0.343858 0.233576 0.340482 0.096 Uiso 1 1 calc R U . . .
C212 C 0.4427(3) 0.1420(2) 0.4665(4) 0.078(2) Uani 1 1 d D U . . .
H212 H 0.436331 0.132710 0.506596 0.094 Uiso 1 1 calc R U . . .
C213 C 0.4562(4) 0.1085(2) 0.4312(5) 0.094(3) Uani 1 1 d D U . . .
H21A H 0.462546 0.117050 0.391618 0.141 Uiso 1 1 calc R U . . .
H21B H 0.425206 0.090649 0.422998 0.141 Uiso 1 1 calc R U . . .
H21C H 0.489589 0.096024 0.455986 0.141 Uiso 1 1 calc R U . . .
C214 C 0.4908(4) 0.1977(2) 0.5180(4) 0.077(2) Uani 1 1 d D U . . .
N202 N 0.4900(3) 0.16812(19) 0.4812(3) 0.0753(19) Uani 1 1 d D U . . .
O200 O 0.4556(3) 0.20354(17) 0.5468(3) 0.0844(16) Uani 1 1 d D U . . .
N203 N 0.8968(12) 0.0279(7) 0.5396(10) 0.089(7) Uani 0.54(3) 1 d D U P A 1
C215 C 0.9107(11) -0.0078(7) 0.5329(11) 0.100(8) Uani 0.54(3) 1 d D U P A 1
H215 H 0.905574 -0.026043 0.562401 0.120 Uiso 0.54(3) 1 calc R U P A 1
C216 C 0.9323(11) -0.0193(7) 0.4846(11) 0.084(7) Uani 0.54(3) 1 d D U P A 1
H216 H 0.940303 -0.045320 0.480307 0.101 Uiso 0.54(3) 1 calc R U P A 1
C217 C 0.9423(11) 0.0065(7) 0.4426(10) 0.093(7) Uani 0.54(3) 1 d D U P A 1
H217 H 0.957584 -0.001076 0.409462 0.112 Uiso 0.54(3) 1 calc R U P A 1
C218 C 0.9294(13) 0.0439(7) 0.4503(12) 0.091(7) Uani 0.54(3) 1 d D U P A 1
H218 H 0.935765 0.062769 0.422441 0.110 Uiso 0.54(3) 1 calc R U P A 1
C219 C 0.9071(12) 0.0533(7) 0.4991(11) 0.089(8) Uani 0.54(3) 1 d D U P A 1
C220 C 0.8889(17) 0.0927(8) 0.5057(16) 0.094(9) Uani 0.54(3) 1 d D U P A 1
H220 H 0.896049 0.112710 0.480275 0.113 Uiso 0.54(3) 1 calc R U P A 1
N204 N 0.8628(13) 0.0980(8) 0.5479(14) 0.092(9) Uani 0.54(3) 1 d D U P A 1
C221 C 0.8400(8) 0.1294(5) 0.5594(9) 0.116(11) Uani 0.54(3) 1 d G U P A 1
C222 C 0.8566(9) 0.1437(6) 0.6195(7) 0.088(7) Uani 0.54(3) 1 d G U P A 1
H222 H 0.877798 0.128531 0.652286 0.106 Uiso 0.54(3) 1 calc R U P A 1
C223 C 0.8423(10) 0.1804(6) 0.6317(8) 0.085(8) Uani 0.54(3) 1 d G U P A 1
H223 H 0.853624 0.190221 0.672825 0.102 Uiso 0.54(3) 1 calc R U P A 1
C224 C 0.8113(10) 0.2026(5) 0.5838(11) 0.096(9) Uani 0.54(3) 1 d G U P A 1
C225 C 0.7946(10) 0.1883(6) 0.5237(9) 0.085(8) Uani 0.54(3) 1 d G U P A 1
H225 H 0.773468 0.203468 0.490932 0.102 Uiso 0.54(3) 1 calc R U P A 1
C226 C 0.8090(9) 0.1516(7) 0.5115(7) 0.081(6) Uani 0.54(3) 1 d G U P A 1
H226 H 0.797642 0.141778 0.470391 0.098 Uiso 0.54(3) 1 calc R U P A 1
C227 C 0.7902(4) 0.2437(3) 0.5892(4) 0.091(3) Uani 1 1 d . U . A 1
H227 H 0.794815 0.248285 0.634637 0.110 Uiso 1 1 calc R U . A 1
C228 C 0.8261(4) 0.2732(3) 0.5679(5) 0.107(3) Uani 1 1 d . U . A 1
H22C H 0.820977 0.271210 0.522804 0.160 Uiso 1 1 calc R U . A 1
H22D H 0.865071 0.268805 0.589078 0.160 Uiso 1 1 calc R U . A 1
H22E H 0.815246 0.298523 0.578255 0.160 Uiso 1 1 calc R U . A 1
C229 C 0.6919(4) 0.2323(3) 0.5763(4) 0.076(2) Uani 1 1 d . U . A 1
N205 N 0.7319(3) 0.2508(2) 0.5592(4) 0.081(2) Uani 1 1 d D U . A 1
O201 O 0.7012(2) 0.20862(19) 0.6181(3) 0.0905(18) Uani 1 1 d . U . A 1
N21A N 0.8769(10) 0.0123(6) 0.5477(10) 0.082(7) Uani 0.46(3) 1 d D U P A 2
C21A C 0.8905(13) -0.0238(6) 0.5405(11) 0.092(9) Uani 0.46(3) 1 d D U P A 2
H21D H 0.879481 -0.042529 0.565633 0.110 Uiso 0.46(3) 1 calc R U P A 2
C21B C 0.9196(11) -0.0353(6) 0.4986(12) 0.088(8) Uani 0.46(3) 1 d D U P A 2
H21E H 0.928316 -0.061246 0.494911 0.105 Uiso 0.46(3) 1 calc R U P A 2
C21C C 0.9356(15) -0.0083(7) 0.4623(16) 0.082(9) Uani 0.46(3) 1 d D U P A 2
H21F H 0.958596 -0.014813 0.435852 0.098 Uiso 0.46(3) 1 calc R U P A 2
C21D C 0.9178(14) 0.0286(7) 0.4647(14) 0.094(9) Uani 0.46(3) 1 d D U P A 2
H21G H 0.924450 0.047017 0.436316 0.113 Uiso 0.46(3) 1 calc R U P A 2
C21E C 0.8900(14) 0.0382(6) 0.5093(14) 0.087(9) Uani 0.46(3) 1 d D U P A 2
C21F C 0.8773(18) 0.0783(8) 0.5182(19) 0.088(10) Uani 0.46(3) 1 d D U P A 2
H21H H 0.887339 0.098108 0.494465 0.106 Uiso 0.46(3) 1 calc R U P A 2
N21B N 0.8515(18) 0.0842(8) 0.5606(17) 0.095(10) Uani 0.46(3) 1 d D U P A 2
C21G C 0.8435(10) 0.1313(6) 0.5653(12) 0.118(13) Uani 0.46(3) 1 d G U P A 2
C21H C 0.7962(10) 0.1435(7) 0.5218(11) 0.099(9) Uani 0.46(3) 1 d G U P A 2
H21J H 0.777666 0.127112 0.489386 0.119 Uiso 0.46(3) 1 calc R U P A 2
C21I C 0.7762(10) 0.1799(8) 0.5259(12) 0.093(10) Uani 0.46(3) 1 d G U P A 2
H21K H 0.743904 0.188241 0.496193 0.111 Uiso 0.46(3) 1 calc R U P A 2
C21J C 0.8034(12) 0.2039(6) 0.5734(12) 0.091(10) Uani 0.46(3) 1 d G U P A 2
C21K C 0.8506(11) 0.1916(7) 0.6168(11) 0.084(9) Uani 0.46(3) 1 d G U P A 2
H21M H 0.869175 0.208075 0.649286 0.101 Uiso 0.46(3) 1 calc R U P A 2
C21L C 0.8707(9) 0.1553(7) 0.6128(11) 0.088(7) Uani 0.46(3) 1 d G U P A 2
H21N H 0.902939 0.146946 0.642480 0.106 Uiso 0.46(3) 1 calc R U P A 2
N206 N 0.8039(3) 0.50173(19) 0.7386(4) 0.0792(19) Uani 1 1 d . U . . .
C230 C 0.8495(4) 0.5204(2) 0.7664(5) 0.085(3) Uani 1 1 d . U . . .
H230 H 0.878344 0.522277 0.745890 0.102 Uiso 1 1 calc R U . . .
C231 C 0.8566(4) 0.5370(3) 0.8234(5) 0.090(3) Uani 1 1 d . U . . .
H231 H 0.889645 0.550456 0.841567 0.108 Uiso 1 1 calc R U . . .
C232 C 0.8159(5) 0.5341(3) 0.8543(5) 0.103(3) Uani 1 1 d . U . . .
H232 H 0.820420 0.544877 0.894454 0.124 Uiso 1 1 calc R U . . .
C233 C 0.7682(4) 0.5151(3) 0.8254(5) 0.104(3) Uani 1 1 d . U . . .
H233 H 0.738499 0.513216 0.844674 0.124 Uiso 1 1 calc R U . . .
C234 C 0.7642(4) 0.4987(3) 0.7681(4) 0.081(2) Uani 1 1 d . U . . .
C235 C 0.7138(4) 0.4773(3) 0.7342(5) 0.088(3) Uani 1 1 d . U . . .
H235 H 0.682284 0.476515 0.750604 0.106 Uiso 1 1 calc R U . . .
N207 N 0.7129(3) 0.4607(2) 0.6847(4) 0.0787(19) Uani 1 1 d . U . . .
C236 C 0.6631(4) 0.4427(2) 0.6520(4) 0.082(3) Uani 1 1 d . U . . .
C237 C 0.6162(4) 0.4630(3) 0.6260(5) 0.096(3) Uani 1 1 d . U . . .
H237 H 0.615706 0.489562 0.632684 0.115 Uiso 1 1 calc R U . . .
C238 C 0.5702(4) 0.4456(3) 0.5908(5) 0.098(3) Uani 1 1 d . U . . .
H238 H 0.538334 0.460298 0.572802 0.118 Uiso 1 1 calc R U . . .
C239 C 0.5686(3) 0.4063(2) 0.5803(4) 0.073(2) Uani 1 1 d . U . . .
C240 C 0.6148(4) 0.3860(3) 0.6094(4) 0.082(3) Uani 1 1 d . U . . .
H240 H 0.614530 0.359242 0.606041 0.099 Uiso 1 1 calc R U . . .
C241 C 0.6631(4) 0.4046(3) 0.6445(4) 0.086(3) Uani 1 1 d . U . . .
H241 H 0.695411 0.390346 0.662716 0.104 Uiso 1 1 calc R U . . .
C242 C 0.5159(4) 0.3882(2) 0.5394(4) 0.077(2) Uani 1 1 d . U . . .
H242 H 0.509036 0.399466 0.496793 0.093 Uiso 1 1 calc R U . . .
C243 C 0.4664(4) 0.3962(3) 0.5639(5) 0.089(3) Uani 1 1 d . U . . .
H24A H 0.457943 0.423249 0.560248 0.134 Uiso 1 1 calc R U . . .
H24B H 0.474283 0.388603 0.607726 0.134 Uiso 1 1 calc R U . . .
H24C H 0.434560 0.381823 0.539697 0.134 Uiso 1 1 calc R U . . .
C244 C 0.5515(3) 0.3315(2) 0.4981(4) 0.067(2) Uani 1 1 d . U . . .
N208 N 0.5229(3) 0.34769(19) 0.5339(4) 0.070(2) Uani 1 1 d D U . . .
O202 O 0.5676(2) 0.34905(16) 0.4577(3) 0.0753(15) Uani 1 1 d . U . . .
C245 C 0.5373(4) 0.2260(2) 0.5215(3) 0.067(2) Uani 1 1 d . U . . .
C246 C 0.5920(4) 0.2164(2) 0.5400(4) 0.074(2) Uani 1 1 d . U . . .
H246 H 0.601623 0.190695 0.549567 0.088 Uiso 1 1 calc R U . . .
C247 C 0.6336(3) 0.2426(2) 0.5451(4) 0.070(2) Uani 1 1 d . U . . .
C248 C 0.6189(3) 0.2800(2) 0.5281(3) 0.069(2) Uani 1 1 d . U . . .
H248 H 0.646907 0.298233 0.528427 0.083 Uiso 1 1 calc R U . . .
C249 C 0.5630(3) 0.2908(2) 0.5105(3) 0.066(2) Uani 1 1 d . U . . .
C250 C 0.5231(3) 0.2639(2) 0.5095(3) 0.069(2) Uani 1 1 d . U . . .
H250 H 0.485267 0.271174 0.500435 0.083 Uiso 1 1 calc R U . . .
N300 N 0.1384(3) 0.1923(3) 0.3776(5) 0.106(3) Uani 1 1 d . U . . .
C300 C 0.1013(5) 0.1770(4) 0.3287(7) 0.123(4) Uani 1 1 d . U . . .
H300 H 0.093788 0.189498 0.289557 0.148 Uiso 1 1 calc R U . . .
C301 C 0.0740(5) 0.1438(4) 0.3335(9) 0.147(5) Uani 1 1 d . U . . .
H301 H 0.048402 0.133043 0.298517 0.176 Uiso 1 1 calc R U . . .
C302 C 0.0853(7) 0.1268(4) 0.3913(11) 0.179(7) Uani 1 1 d . U . . .
H302 H 0.064502 0.105437 0.398049 0.215 Uiso 1 1 calc R U . . .
C303 C 0.1250(7) 0.1404(4) 0.4369(8) 0.145(5) Uani 1 1 d . U . . .
H303 H 0.136119 0.126785 0.474947 0.175 Uiso 1 1 calc R U . . .
C304 C 0.1510(5) 0.1743(4) 0.4303(7) 0.116(4) Uani 1 1 d . U . . .
C305 C 0.1929(5) 0.1922(4) 0.4814(6) 0.122(4) Uani 1 1 d . U . . .
H305 H 0.199084 0.182919 0.522772 0.146 Uiso 1 1 calc R U . . .
N301 N 0.2201(4) 0.2197(3) 0.4700(4) 0.110(3) Uani 1 1 d . U . . .
C306 C 0.2594(14) 0.2465(11) 0.5207(14) 0.085(8) Uani 0.51(3) 1 d . U P D 1
C307 C 0.3160(17) 0.2326(13) 0.529(2) 0.087(10) Uani 0.51(3) 1 d . U P D 1
H307 H 0.324845 0.212435 0.505072 0.105 Uiso 0.51(3) 1 calc R U P D 1
C308 C 0.3538(12) 0.2502(12) 0.5721(19) 0.073(8) Uani 0.51(3) 1 d . U P D 1
H308 H 0.391675 0.243904 0.577954 0.088 Uiso 0.51(3) 1 calc R U P D 1
C309 C 0.3381(16) 0.2793(14) 0.6111(17) 0.089(9) Uani 0.51(3) 1 d . U P D 1
C310 C 0.2855(11) 0.2887(9) 0.6002(13) 0.102(8) Uani 0.51(3) 1 d . U P D 1
H310 H 0.274742 0.307513 0.625229 0.122 Uiso 0.51(3) 1 calc R U P D 1
C311 C 0.2468(11) 0.2722(10) 0.5542(14) 0.112(9) Uani 0.51(3) 1 d . U P D 1
H311 H 0.209291 0.280090 0.546830 0.134 Uiso 0.51(3) 1 calc R U P D 1
C30G C 0.2623(12) 0.2307(8) 0.5194(9) 0.085(10) Uani 0.49(3) 1 d G U P D 2
C30H C 0.2473(7) 0.2438(9) 0.5717(10) 0.100(8) Uani 0.49(3) 1 d G U P D 2
H30H H 0.210958 0.239544 0.576003 0.120 Uiso 0.49(3) 1 calc R U P D 2
C30I C 0.2855(9) 0.2633(9) 0.6177(9) 0.106(9) Uani 0.49(3) 1 d G U P D 2
H30I H 0.275237 0.272283 0.653523 0.128 Uiso 0.49(3) 1 calc R U P D 2
C30J C 0.3387(9) 0.2696(9) 0.6114(14) 0.086(12) Uani 0.49(3) 1 d G U P D 2
C30K C 0.3537(10) 0.2564(11) 0.5591(17) 0.096(14) Uani 0.49(3) 1 d G U P D 2
H30K H 0.390064 0.260730 0.554794 0.116 Uiso 0.49(3) 1 calc R U P D 2
C30L C 0.3155(14) 0.2370(10) 0.5131(14) 0.085(11) Uani 0.49(3) 1 d G U P D 2
H30L H 0.325786 0.227991 0.477274 0.102 Uiso 0.49(3) 1 calc R U P D 2
C312 C 0.3820(4) 0.2953(3) 0.6611(4) 0.090(3) Uani 1 1 d . U . . .
H312 H 0.389851 0.320742 0.645762 0.108 Uiso 1 1 calc R U . D 1
C313 C 0.3657(5) 0.3026(3) 0.7216(5) 0.107(3) Uani 1 1 d . U . . .
H31A H 0.335523 0.321170 0.714160 0.161 Uiso 1 1 calc R U . . .
H31B H 0.397615 0.312524 0.752892 0.161 Uiso 1 1 calc R U . . .
H31C H 0.353304 0.278977 0.736641 0.161 Uiso 1 1 calc R U . . .
C314 C 0.4772(4) 0.2854(3) 0.6541(4) 0.083(3) Uani 1 1 d . U . . .
N302 N 0.4356(3) 0.2755(2) 0.6771(4) 0.0779(19) Uani 1 1 d D U . . .
O300 O 0.4728(3) 0.31109(18) 0.6135(3) 0.0925(18) Uani 1 1 d . U . . .
N303 N 0.9068(6) 0.0496(6) 0.6863(6) 0.099(5) Uani 0.627(18) 1 d D U P A 1
C315 C 0.9600(7) 0.0425(6) 0.6907(8) 0.120(7) Uani 0.627(18) 1 d D U P A 1
H315 H 0.969863 0.029389 0.657863 0.144 Uiso 0.627(18) 1 calc R U P A 1
C316 C 1.0022(7) 0.0541(9) 0.7432(10) 0.157(9) Uani 0.627(18) 1 d D U P A 1
H316 H 1.040036 0.049659 0.744728 0.188 Uiso 0.627(18) 1 calc R U P A 1
C317 C 0.9880(8) 0.0715(7) 0.7911(9) 0.135(7) Uani 0.627(18) 1 d D U P A 1
H317 H 1.015750 0.080652 0.825574 0.162 Uiso 0.627(18) 1 calc R U P A 1
C318 C 0.9327(7) 0.0757(8) 0.7895(7) 0.130(8) Uani 0.627(18) 1 d D U P A 1
H318 H 0.921297 0.084338 0.824802 0.156 Uiso 0.627(18) 1 calc R U P A 1
C319 C 0.8945(6) 0.0668(7) 0.7338(8) 0.114(7) Uani 0.627(18) 1 d D U P A 1
C320 C 0.8352(7) 0.0738(7) 0.7270(7) 0.099(7) Uani 0.627(18) 1 d D U P A 1
H320 H 0.822338 0.082551 0.761221 0.119 Uiso 0.627(18) 1 calc R U P A 1
N304 N 0.8021(6) 0.0682(5) 0.6752(6) 0.079(5) Uani 0.627(18) 1 d D U P A 1
C321 C 0.7484(5) 0.0797(3) 0.6695(5) 0.102(3) Uani 1 1 d D U . A 1
C322 C 0.7270(5) 0.1137(3) 0.6437(6) 0.125(4) Uani 1 1 d D U . A 1
H322 H 0.749467 0.131019 0.628311 0.149 Uiso 1 1 calc R U . A 1
C323 C 0.6724(5) 0.1222(3) 0.6407(6) 0.113(3) Uani 1 1 d D U . A 1
H323 H 0.657878 0.145920 0.624274 0.136 Uiso 1 1 calc R U . A 1
C324 C 0.6385(4) 0.0973(2) 0.6608(4) 0.091(3) Uani 1 1 d D U . A 1
C325 C 0.6612(6) 0.0628(3) 0.6854(5) 0.122(4) Uani 1 1 d D U . A 1
H325 H 0.638690 0.044781 0.699010 0.146 Uiso 1 1 calc R U . A 1
C326 C 0.7161(6) 0.0549(3) 0.6901(6) 0.125(4) Uani 1 1 d D U . A 1
H326 H 0.731389 0.031702 0.708072 0.151 Uiso 1 1 calc R U . A 1
C327 C 0.5780(4) 0.1049(2) 0.6557(4) 0.094(3) Uani 1 1 d D U . A 1
H327 H 0.567280 0.092223 0.691112 0.113 Uiso 1 1 calc R U . A 1
C328 C 0.5414(5) 0.0904(3) 0.5950(5) 0.117(4) Uani 1 1 d D U . A 1
H32A H 0.554774 0.100196 0.560172 0.175 Uiso 1 1 calc R U . A 1
H32B H 0.503321 0.098934 0.590701 0.175 Uiso 1 1 calc R U . A 1
H32C H 0.542465 0.062726 0.594728 0.175 Uiso 1 1 calc R U . A 1
C329 C 0.5910(4) 0.1658(2) 0.7094(4) 0.076(2) Uani 1 1 d D U . A 1
N305 N 0.5684(3) 0.14584(18) 0.6589(3) 0.079(2) Uani 1 1 d D U . A 1
O301 O 0.6192(3) 0.15164(15) 0.7576(3) 0.0822(16) Uani 1 1 d D U . A 1
N31A N 0.9249(7) 0.0697(7) 0.6778(8) 0.085(7) Uani 0.373(18) 1 d D U P A 2
C31A C 0.9787(8) 0.0703(9) 0.6778(9) 0.098(8) Uani 0.373(18) 1 d D U P A 2
H31D H 0.988585 0.062936 0.640918 0.117 Uiso 0.373(18) 1 calc R U P A 2
C31B C 1.0204(7) 0.0813(11) 0.7287(11) 0.123(11) Uani 0.373(18) 1 d D U P A 2
H31E H 1.058131 0.080664 0.727434 0.147 Uiso 0.373(18) 1 calc R U P A 2
C31C C 1.0058(9) 0.0929(10) 0.7812(9) 0.118(10) Uani 0.373(18) 1 d D U P A 2
H31F H 1.033475 0.098682 0.818110 0.142 Uiso 0.373(18) 1 calc R U P A 2
C31D C 0.9504(10) 0.0963(11) 0.7801(10) 0.130(12) Uani 0.373(18) 1 d D U P A 2
H31G H 0.939529 0.107177 0.814331 0.156 Uiso 0.373(18) 1 calc R U P A 2
C31E C 0.9110(7) 0.0836(11) 0.7280(11) 0.112(11) Uani 0.373(18) 1 d D U P A 2
C31F C 0.8513(9) 0.0874(11) 0.7234(15) 0.097(12) Uani 0.373(18) 1 d D U P A 2
H31H H 0.837974 0.093851 0.758412 0.117 Uiso 0.373(18) 1 calc R U P A 2
N31B N 0.8192(12) 0.0816(9) 0.6712(15) 0.098(11) Uani 0.373(18) 1 d D U P A 2
N306 N 0.8561(3) 0.4937(2) 0.6207(4) 0.090(2) Uani 1 1 d D U . . .
C330 C 0.8677(5) 0.5255(3) 0.5939(5) 0.104(3) Uani 1 1 d D U . . .
H330 H 0.840005 0.544451 0.583461 0.125 Uiso 1 1 calc R U . . .
C331 C 0.9166(7) 0.5320(4) 0.5809(7) 0.147(5) Uani 1 1 d D U . . .
H331 H 0.923909 0.555812 0.564887 0.176 Uiso 1 1 calc R U . . .
C332 C 0.9554(7) 0.5042(5) 0.5909(9) 0.168(6) Uani 1 1 d D U . . .
H332 H 0.988561 0.507270 0.577979 0.202 Uiso 1 1 calc R U . . .
C333 C 0.9458(6) 0.4710(4) 0.6204(8) 0.149(5) Uani 1 1 d D U . . .
H333 H 0.973149 0.451756 0.630871 0.178 Uiso 1 1 calc R U . . .
C334 C 0.8952(5) 0.4670(3) 0.6337(5) 0.105(3) Uani 1 1 d D U . . .
C335 C 0.8817(4) 0.4324(3) 0.6632(5) 0.101(3) Uani 1 1 d D U . . .
H335 H 0.908558 0.413048 0.675955 0.121 Uiso 1 1 calc R U . . .
N307 N 0.8338(3) 0.4288(2) 0.6714(3) 0.085(2) Uani 1 1 d D U . . .
C336 C 0.8189(4) 0.3971(2) 0.7021(5) 0.090(3) Uani 1 1 d D U . . .
C337 C 0.8028(6) 0.3639(3) 0.6703(6) 0.142(5) Uani 1 1 d D U . . .
H337 H 0.800388 0.361942 0.626991 0.170 Uiso 1 1 calc R U . . .
C338 C 0.7899(6) 0.3327(3) 0.7046(6) 0.139(5) Uani 1 1 d D U . . .
H338 H 0.780729 0.309265 0.683441 0.166 Uiso 1 1 calc R U . . .
C339 C 0.7900(4) 0.3343(3) 0.7652(5) 0.107(3) Uani 1 1 d D U . . .
C340 C 0.8019(5) 0.3689(3) 0.7936(5) 0.118(4) Uani 1 1 d D U . . .
H340 H 0.799460 0.371971 0.835341 0.141 Uiso 1 1 calc R U . . .
C341 C 0.8174(5) 0.3993(3) 0.7630(5) 0.108(3) Uani 1 1 d D U . . .
H341 H 0.827251 0.422402 0.784832 0.130 Uiso 1 1 calc R U . . .
C342 C 0.7754(5) 0.3007(3) 0.7991(6) 0.125(4) Uani 1 1 d D U . . .
H342 H 0.760256 0.312939 0.831892 0.150 Uiso 1 1 calc R U . . .
C343 C 0.8194(7) 0.2790(5) 0.8349(9) 0.196(7) Uani 1 1 d D U . . .
H34A H 0.823700 0.256018 0.812004 0.294 Uiso 1 1 calc R U . . .
H34B H 0.811380 0.272119 0.874447 0.294 Uiso 1 1 calc R U . . .
H34C H 0.853639 0.293800 0.843172 0.294 Uiso 1 1 calc R U . . .
C344 C 0.6780(4) 0.2935(3) 0.7491(4) 0.087(3) Uani 1 1 d D U . . .
N308 N 0.7280(3) 0.2793(2) 0.7639(3) 0.103(3) Uani 1 1 d D U . . .
O302 O 0.6701(3) 0.32757(18) 0.7613(3) 0.0947(19) Uani 1 1 d D U . . .
C345 C 0.5310(4) 0.2652(2) 0.6779(4) 0.072(2) Uani 1 1 d D U . . .
C346 C 0.5337(4) 0.2258(2) 0.6817(3) 0.073(2) Uani 1 1 d D U . . .
H346 H 0.501025 0.211052 0.669148 0.088 Uiso 1 1 calc R U . . .
C347 C 0.5846(3) 0.2086(2) 0.7040(4) 0.070(2) Uani 1 1 d D U . . .
C348 C 0.6320(3) 0.2297(2) 0.7247(4) 0.072(2) Uani 1 1 d D U . . .
H348 H 0.666465 0.217438 0.740901 0.086 Uiso 1 1 calc R U . . .
C349 C 0.6297(4) 0.2694(2) 0.7220(4) 0.073(2) Uani 1 1 d D U . . .
C350 C 0.5784(4) 0.2862(2) 0.6976(4) 0.075(2) Uani 1 1 d D U . . .
H350 H 0.576100 0.312935 0.694533 0.090 Uiso 1 1 calc R U . . .
B1 B 0.5206(6) 0.4732(4) 0.4245(7) 0.086(6) Uani 0.5 1 d D U P E 1
F1 F 0.4771(5) 0.4655(4) 0.4508(8) 0.160(6) Uani 0.5 1 d D U P E 1
F2 F 0.5460(6) 0.5061(4) 0.4481(8) 0.169(6) Uani 0.5 1 d D U P E 1
F3 F 0.5580(6) 0.4446(4) 0.4369(7) 0.161(6) Uani 0.5 1 d D U P E 1
F4 F 0.4976(7) 0.4776(5) 0.3617(6) 0.191(7) Uani 0.5 1 d D U P E 1
O80 O 0.6413(9) 0.4586(7) 0.3459(11) 0.191(8) Uani 0.5 1 d D U P F 2
C80 C 0.6159(8) 0.4712(6) 0.3870(10) 0.108(6) Uani 0.5 1 d D U P F 2
H80A H 0.606715 0.498291 0.379402 0.130 Uiso 0.5 1 calc R U P F 2
H80B H 0.640314 0.468519 0.429561 0.130 Uiso 0.5 1 calc R U P F 2
C81 C 0.6923(9) 0.4751(9) 0.3590(14) 0.156(10) Uani 0.5 1 d D U P F 2
H81A H 0.716227 0.462995 0.335182 0.187 Uiso 0.5 1 calc R U P F 2
H81B H 0.710735 0.473533 0.403997 0.187 Uiso 0.5 1 calc R U P F 2
C82 C 0.5668(10) 0.4498(10) 0.3812(16) 0.192(13) Uani 0.5 1 d D U P F 2
H82A H 0.547362 0.458828 0.411584 0.287 Uiso 0.5 1 calc R U P F 2
H82B H 0.542844 0.452724 0.339069 0.287 Uiso 0.5 1 calc R U P F 2
H82C H 0.576332 0.423051 0.389061 0.287 Uiso 0.5 1 calc R U P F 2
C83 C 0.680(2) 0.5136(10) 0.340(4) 0.39(3) Uani 0.5 1 d D U P F 2
H83A H 0.714693 0.528018 0.347367 0.580 Uiso 0.5 1 calc R U P F 2
H83B H 0.661482 0.514242 0.295243 0.580 Uiso 0.5 1 calc R U P F 2
H83C H 0.656033 0.524697 0.363523 0.580 Uiso 0.5 1 calc R U P F 2
B2 B 0.1463(6) 0.3802(4) 0.3446(6) 0.145(9) Uani 0.625(12) 1 d D U P G 1
F5 F 0.1292(7) 0.4119(4) 0.3081(7) 0.154(6) Uani 0.625(12) 1 d D U P G 1
F6 F 0.1825(5) 0.3596(4) 0.3198(7) 0.157(5) Uani 0.625(12) 1 d D U P G 1
F7 F 0.1005(5) 0.3581(4) 0.3437(8) 0.176(6) Uani 0.625(12) 1 d D U P G 1
F8 F 0.1721(6) 0.3912(3) 0.4045(6) 0.160(5) Uani 0.625(12) 1 d D U P G 1
B2A B 0.1314(10) 0.3785(5) 0.2852(10) 0.168(11) Uani 0.375(12) 1 d D U P G 2
F5A F 0.1825(9) 0.3773(7) 0.2728(15) 0.201(11) Uani 0.375(12) 1 d D U P G 2
F6A F 0.0963(9) 0.3923(7) 0.2316(12) 0.220(13) Uani 0.375(12) 1 d D U P G 2
F7A F 0.1138(14) 0.3432(6) 0.2972(13) 0.223(12) Uani 0.375(12) 1 d D U P G 2
F8A F 0.1329(15) 0.4020(8) 0.3350(13) 0.207(12) Uani 0.375(12) 1 d D U P G 2
B3 B 0.7370(7) -0.0848(4) 0.4598(7) 0.131(8) Uani 0.426(11) 1 d D U P H 1
F9 F 0.7784(8) -0.0585(6) 0.4794(10) 0.129(7) Uani 0.426(11) 1 d D U P H 1
F10 F 0.7519(7) -0.1213(4) 0.4788(10) 0.135(6) Uani 0.426(11) 1 d D U P H 1
F11 F 0.6929(7) -0.0759(4) 0.4835(8) 0.124(5) Uani 0.426(11) 1 d D U P H 1
F12 F 0.7207(7) -0.0846(6) 0.3956(6) 0.142(6) Uani 0.426(11) 1 d D U P H 1
B3A B 0.7632(12) -0.0878(8) 0.4740(12) 0.136(9) Uani 0.187(9) 1 d D U P I 2
F9A F 0.7759(15) -0.0927(10) 0.5377(12) 0.122(10) Uani 0.187(9) 1 d D U P I 2
F10A F 0.8067(15) -0.0994(11) 0.4506(16) 0.135(10) Uani 0.187(9) 1 d D U P I 2
F11A F 0.7174(15) -0.1095(12) 0.447(2) 0.168(12) Uani 0.187(9) 1 d D U P I 2
F12A F 0.7531(17) -0.0500(8) 0.4609(18) 0.115(11) Uani 0.187(9) 1 d D U P I 2
B3B B 0.7570(7) -0.0767(5) 0.4729(8) 0.134(8) Uani 0.386(11) 1 d D U P J 3
F9B F 0.8073(7) -0.0602(6) 0.5008(10) 0.120(7) Uani 0.386(11) 1 d D U P J 3
F10B F 0.7644(9) -0.1081(5) 0.4389(9) 0.119(6) Uani 0.386(11) 1 d D U P J 3
F11B F 0.7245(9) -0.0510(6) 0.4332(10) 0.146(8) Uani 0.386(11) 1 d D U P J 3
F12B F 0.7315(10) -0.0874(7) 0.5184(9) 0.154(7) Uani 0.386(11) 1 d D U P J 3
B4 B 0.9819(6) 0.4420(4) 0.7984(8) 0.128(8) Uani 0.521(12) 1 d D U P K 1
F13 F 0.9595(5) 0.4076(3) 0.8077(8) 0.148(6) Uani 0.521(12) 1 d D U P K 1
F14 F 0.9397(6) 0.4679(4) 0.7802(7) 0.131(5) Uani 0.521(12) 1 d D U P K 1
F15 F 1.0198(8) 0.4533(7) 0.8519(10) 0.159(8) Uani 0.521(12) 1 d D U P K 1
F16 F 1.0109(8) 0.4381(6) 0.7538(10) 0.161(8) Uani 0.521(12) 1 d D U P K 1
B4A B 0.9720(13) 0.4506(9) 0.8055(17) 0.128(9) Uani 0.209(15) 1 d D U P L 2
F13A F 0.9205(16) 0.4472(16) 0.817(3) 0.120(12) Uani 0.209(15) 1 d D U P L 2
F14A F 1.012(2) 0.4516(16) 0.861(2) 0.139(14) Uani 0.209(15) 1 d D U P L 2
F15A F 0.982(2) 0.4199(11) 0.771(2) 0.139(12) Uani 0.209(15) 1 d D U P L 2
F16A F 0.9733(15) 0.4837(9) 0.773(2) 0.128(10) Uani 0.209(15) 1 d D U P L 2
B4B B 0.9758(10) 0.4528(6) 0.8236(13) 0.120(9) Uani 0.271(14) 1 d D U P M 3
F13B F 0.9960(15) 0.4367(10) 0.7773(15) 0.122(9) Uani 0.271(14) 1 d D U P M 3
F14B F 1.0034(14) 0.4375(8) 0.8801(13) 0.127(10) Uani 0.271(14) 1 d D U P M 3
F15B F 0.9835(9) 0.4914(5) 0.8242(17) 0.132(9) Uani 0.271(14) 1 d D U P M 3
F16B F 0.9199(11) 0.4456(11) 0.812(2) 0.117(10) Uani 0.271(14) 1 d D U P M 3
B5 B 0.9708(8) 0.6179(5) 0.9269(8) 0.209(10) Uani 0.5 1 d D U P N 1
F17 F 0.9135(7) 0.6187(8) 0.9073(12) 0.251(11) Uani 0.5 1 d D U P N 1
F18 F 0.9951(11) 0.6473(6) 0.9024(12) 0.208(9) Uani 0.5 1 d D U P N 1
F19 F 0.9887(8) 0.5842(5) 0.9076(7) 0.166(6) Uani 0.5 1 d D U P N 1
F20 F 0.9854(7) 0.6201(5) 0.9914(7) 0.158(6) Uani 0.5 1 d D U P N 1
N11 N 1.0621(16) 0.7109(11) 0.9832(18) 0.226(14) Uiso 0.5 1 d D U P O 1
C11 C 1.023(2) 0.713(2) 1.004(4) 0.41(4) Uiso 0.5 1 d D U P O 1
C12 C 0.967(2) 0.705(2) 1.009(3) 0.36(4) Uiso 0.5 1 d D U P O 1
H12D H 0.950026 0.727353 1.020983 0.543 Uiso 0.5 1 d R U P O 1
H12E H 0.970563 0.685281 1.041108 0.543 Uiso 0.5 1 d R U P O 1
H12F H 0.944359 0.695058 0.969278 0.543 Uiso 0.5 1 d R U P O 1
B5A B 0.9679(9) 0.6309(6) 0.9200(10) 0.209(10) Uani 0.5 1 d D U P P 2
F17A F 0.9315(8) 0.6581(6) 0.9310(10) 0.207(7) Uani 0.5 1 d D U P P 2
F18A F 0.9945(13) 0.6437(8) 0.8763(14) 0.248(12) Uani 0.5 1 d D U P P 2
F19A F 0.9410(12) 0.5974(6) 0.8991(10) 0.198(8) Uani 0.5 1 d D U P P 2
F20A F 1.0074(11) 0.6236(9) 0.9749(13) 0.301(14) Uani 0.5 1 d D U P P 2
N11P N 1.087(3) 0.8203(19) 1.059(3) 0.35(3) Uiso 0.5 1 d D U P Q 2
C11P C 1.072(4) 0.852(2) 1.058(4) 0.43(5) Uiso 0.5 1 d D U P Q 2
C12P C 1.040(4) 0.8870(19) 1.038(4) 0.38(5) Uiso 0.5 1 d D U P Q 2
H12G H 1.070717 0.905234 1.043091 0.563 Uiso 0.5 1 d R U P Q 2
H12H H 1.024971 0.888060 1.074287 0.563 Uiso 0.5 1 d R U P Q 2
H12I H 1.011365 0.893302 1.000367 0.563 Uiso 0.5 1 d R U P Q 2
B6 B 0.9685(11) 0.4190(7) 0.4838(11) 0.184(10) Uani 0.279(11) 1 d D U P R 1
F21 F 1.0183(11) 0.4253(10) 0.5267(13) 0.197(12) Uani 0.279(11) 1 d D U P R 1
F22 F 0.9787(13) 0.3997(9) 0.4339(12) 0.165(10) Uani 0.279(11) 1 d D U P R 1
F23 F 0.9341(12) 0.3998(9) 0.5128(14) 0.162(11) Uani 0.279(11) 1 d D U P R 1
F24 F 0.9443(17) 0.4529(8) 0.4615(18) 0.226(13) Uani 0.279(11) 1 d D U P R 1
B6A B 0.9393(12) 0.4207(9) 0.4625(14) 0.181(11) Uani 0.221(11) 1 d D U P R 2
F21A F 0.9943(12) 0.4105(14) 0.475(2) 0.194(11) Uani 0.221(11) 1 d D U P R 2
F22A F 0.9090(14) 0.3981(11) 0.4155(14) 0.168(11) Uani 0.221(11) 1 d D U P R 2
F23A F 0.933(2) 0.4578(9) 0.443(2) 0.242(17) Uani 0.221(11) 1 d D U P R 2
F24A F 0.9213(15) 0.4159(12) 0.5156(15) 0.144(11) Uani 0.221(11) 1 d D U P R 2
B7 B 0.1872(6) 0.1372(4) 0.1705(7) 0.224(10) Uani 1 1 d D U . . .
F25 F 0.1774(9) 0.1639(6) 0.1222(9) 0.296(11) Uani 0.673(16) 1 d D U P S 1
F26 F 0.2424(5) 0.1421(5) 0.2006(9) 0.208(7) Uani 0.673(16) 1 d D U P S 1
F27 F 0.1785(10) 0.1011(4) 0.1480(11) 0.254(9) Uani 0.673(16) 1 d D U P S 1
F28 F 0.1536(9) 0.1454(7) 0.2090(9) 0.242(11) Uani 0.673(16) 1 d D U P S 1
F25A F 0.2240(14) 0.1609(9) 0.1543(18) 0.209(13) Uani 0.327(16) 1 d D U P S 2
F26A F 0.2131(17) 0.1022(7) 0.185(2) 0.257(15) Uani 0.327(16) 1 d D U P S 2
F27A F 0.1389(12) 0.1313(13) 0.1248(16) 0.306(17) Uani 0.327(16) 1 d D U P S 2
F28A F 0.1725(17) 0.1495(11) 0.2232(15) 0.216(14) Uani 0.327(16) 1 d D U P S 2
N1 N 0.5500(7) -0.1194(5) 0.3197(8) 0.221(7) Uiso 1 1 d D U . . .
C1 C 0.5873(6) -0.1366(4) 0.3501(7) 0.150(5) Uiso 1 1 d D U . . .
C2 C 0.6331(6) -0.1569(4) 0.3864(7) 0.159(5) Uiso 1 1 d D U . . .
H2A H 0.618066 -0.178866 0.403422 0.239 Uiso 1 1 d R U . . .
H2B H 0.654170 -0.141185 0.420659 0.239 Uiso 1 1 d R U . . .
H2C H 0.657526 -0.165485 0.360961 0.239 Uiso 1 1 d R U . . .
N3 N 0.8718(6) 0.1722(4) 0.7897(7) 0.166(4) Uiso 1 1 d D U . . .
C3 C 0.9160(16) 0.1829(18) 0.787(3) 0.28(3) Uiso 0.48(3) 1 d D U P T 1
C4 C 0.9585(15) 0.2054(13) 0.765(2) 0.24(2) Uiso 0.48(3) 1 d D U P T 1
H4A H 0.971858 0.187846 0.737734 0.358 Uiso 0.48(3) 1 d R U P T 1
H4AB H 0.989151 0.212334 0.800283 0.358 Uiso 0.48(3) 1 d R U P T 1
H4AC H 0.943920 0.228229 0.741167 0.358 Uiso 0.48(3) 1 d R U P T 1
C3A C 0.9148(13) 0.168(3) 0.825(3) 0.38(4) Uiso 0.52(3) 1 d D U P T 2
C4A C 0.9759(10) 0.1690(15) 0.849(2) 0.27(3) Uiso 0.52(3) 1 d D U P T 2
H4AA H 1.002563 0.181705 0.830063 0.400 Uiso 0.52(3) 1 d R U P T 2
H4AD H 0.987661 0.142867 0.858991 0.400 Uiso 0.52(3) 1 d R U P T 2
H4AE H 0.974145 0.182382 0.886966 0.400 Uiso 0.52(3) 1 d R U P T 2
N5 N 0.6531(16) -0.0451(12) 0.6898(19) 0.251(16) Uiso 0.5 1 d D U P . .
C5 C 0.622(2) -0.031(3) 0.648(3) 0.48(6) Uiso 0.5 1 d D U P . .
C6 C 0.580(2) -0.0142(18) 0.597(2) 0.34(3) Uiso 0.5 1 d D U P . .
H6A H 0.580579 -0.028037 0.559062 0.507 Uiso 0.5 1 d R U P . .
H6AB H 0.588259 0.012545 0.591996 0.507 Uiso 0.5 1 d R U P . .
H6AC H 0.543490 -0.016498 0.605196 0.507 Uiso 0.5 1 d R U P . .
N9 N 0.3108(12) 0.3837(9) 0.5758(14) 0.201(12) Uiso 0.5 1 d D U P . .
C9 C 0.2729(14) 0.4057(10) 0.5548(14) 0.178(12) Uiso 0.5 1 d D U P . .
C10 C 0.2342(11) 0.4155(8) 0.4951(13) 0.153(10) Uiso 0.5 1 d D U P . .
H10E H 0.218308 0.392728 0.472497 0.230 Uiso 0.5 1 d R U P . .
H10G H 0.253519 0.430167 0.469635 0.230 Uiso 0.5 1 d R U P . .
H10J H 0.204606 0.430941 0.504133 0.230 Uiso 0.5 1 d R U P . .
N13 N 1.0732(9) 0.6377(7) 1.0924(11) 0.140(7) Uiso 0.5 1 d D U P . .
C13 C 1.0609(15) 0.6467(11) 1.1362(15) 0.181(13) Uiso 0.5 1 d D U P . .
C14 C 1.0565(18) 0.6626(12) 1.1959(16) 0.226(18) Uiso 0.5 1 d D U P . .
H14D H 1.043890 0.688435 1.183845 0.339 Uiso 0.5 1 d R U P . .
H14E H 1.086777 0.663429 1.233945 0.339 Uiso 0.5 1 d R U P . .
H14F H 1.025736 0.647849 1.203601 0.339 Uiso 0.5 1 d R U P . .
N15 N 0.3705(15) 0.4614(9) 0.2592(19) 0.088(13) Uiso 0.188(12) 1 d D U P U 1
C15 C 0.3365(18) 0.4387(11) 0.239(2) 0.095(16) Uiso 0.188(12) 1 d D U P U 1
C16 C 0.3040(12) 0.4047(8) 0.2163(14) 0.035(9) Uiso 0.188(12) 1 d D U P U 1
H16A H 0.271132 0.410811 0.182985 0.053 Uiso 0.188(12) 1 d R U P U 1
H16B H 0.292943 0.390774 0.249327 0.053 Uiso 0.188(12) 1 d R U P U 1
H16C H 0.329230 0.389104 0.199542 0.053 Uiso 0.188(12) 1 d R U P U 1
N15A N 0.3998(15) 0.4739(10) 0.2415(15) 0.147(12) Uiso 0.357(13) 1 d D U P V 2
C15A C 0.399(3) 0.4755(19) 0.1885(17) 0.22(3) Uiso 0.357(13) 1 d D U P V 2
C16A C 0.3950(18) 0.4733(12) 0.1209(15) 0.153(15) Uiso 0.357(13) 1 d D U P V 2
H16D H 0.393904 0.446643 0.108772 0.229 Uiso 0.357(13) 1 d R U P V 2
H16E H 0.428290 0.485187 0.113788 0.229 Uiso 0.357(13) 1 d R U P V 2
H16F H 0.362102 0.486260 0.095983 0.229 Uiso 0.357(13) 1 d R U P V 2
N7 N 0.2506(9) 0.1921(6) 0.6534(10) 0.122(7) Uiso 0.455(12) 1 d D U P W 3
C7 C 0.2222(10) 0.1687(7) 0.6618(12) 0.111(8) Uiso 0.455(12) 1 d D U P W 3
C8 C 0.1996(11) 0.1346(7) 0.6806(13) 0.129(9) Uiso 0.455(12) 1 d D U P W 3
H8A H 0.169987 0.126588 0.644842 0.194 Uiso 0.455(12) 1 d R U P W 3
H8AB H 0.184583 0.137771 0.717012 0.194 Uiso 0.455(12) 1 d R U P W 3
H8AC H 0.228812 0.115416 0.689619 0.194 Uiso 0.455(12) 1 d R U P W 3
O1W O 0.7674(3) 0.2081(2) 0.7348(3) 0.114(2) Uani 1 1 d D . . . .
H10N H 0.510(3) 0.323(2) 0.370(3) 0.067(9) Uiso 1 1 d D . . . .
H11N H 0.636(3) 0.149(2) 0.328(4) 0.067(9) Uiso 1 1 d D . . . .
H12N H 0.674(3) 0.324(2) 0.334(3) 0.067(9) Uiso 1 1 d D . . . .
H20N H 0.516(3) 0.162(2) 0.463(4) 0.067(9) Uiso 1 1 d D . . . .
H2N H 0.727(3) 0.262(2) 0.528(3) 0.067(9) Uiso 1 1 d D . . . .
H22N H 0.513(4) 0.339(3) 0.557(4) 0.067(9) Uiso 1 1 d D . . . .
H30N H 0.449(3) 0.262(2) 0.715(3) 0.067(9) Uiso 1 1 d D . . . .
H31N H 0.546(3) 0.156(2) 0.629(3) 0.067(9) Uiso 1 1 d D . . . .
H32N H 0.7294(18) 0.2595(12) 0.7524(10) 0.067(9) Uiso 1 1 d D . . . .
H1W H 0.749(4) 0.203(4) 0.692(2) 0.19(4) Uiso 1 1 d D . . . .
H2W H 0.802(3) 0.195(4) 0.749(5) 0.19(4) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3032 1.3627 '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 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N303 Zn1 N304 75.9(5) . .
N303 Zn1 N203 97.1(12) . .
N304 Zn1 N203 165(2) . .
N303 Zn1 N104 156.7(17) . .
N304 Zn1 N104 88.7(13) . .
N203 Zn1 N104 101.7(12) . .
N303 Zn1 N103 90.8(9) . .
N304 Zn1 N103 86.3(13) . .
N203 Zn1 N103 107.4(11) . .
N104 Zn1 N103 70.4(12) . .
N11A Zn1A N11B 116(2) . .
N11A Zn1A C11E 40.3(9) . .
N11B Zn1A C11E 76.5(14) . .
N11A Zn1A C11F 80.6(14) . .
N11B Zn1A C11F 35.5(8) . .
C11E Zn1A C11F 41.1(7) . .
N11A Zn1A N21A 85.7(13) . .
N11B Zn1A N21A 89.7(15) . .
C11E Zn1A N21A 93.6(16) . .
C11F Zn1A N21A 90.5(12) . .
N11A Zn1A N31B 115.9(14) . .
N11B Zn1A N31B 103.2(14) . .
C11E Zn1A N31B 120.8(18) . .
C11F Zn1A N31B 118.8(13) . .
N21A Zn1A N31B 145.1(17) . .
N11A Zn1A N21B 151.1(18) . .
N11B Zn1A N21B 84.4(17) . .
C11E Zn1A N21B 157.0(16) . .
C11F Zn1A N21B 118.5(15) . .
N21A Zn1A N21B 73.4(11) . .
N31B Zn1A N21B 75.7(12) . .
N306 Zn2 N307 77.6(3) . .
N306 Zn2 N206 97.9(3) . .
N307 Zn2 N206 94.4(3) . .
N306 Zn2 N106 97.7(3) . .
N307 Zn2 N106 174.4(3) . .
N206 Zn2 N106 89.3(3) . .
N306 Zn2 N107 97.1(3) . .
N307 Zn2 N107 100.4(3) . .
N206 Zn2 N107 160.9(3) . .
N106 Zn2 N107 77.0(3) . .
N306 Zn2 N207 172.5(3) . .
N307 Zn2 N207 98.0(3) . .
N206 Zn2 N207 76.2(3) . .
N106 Zn2 N207 87.0(3) . .
N107 Zn2 N207 89.7(3) . .
N200 Zn3 N100 105.9(6) . .
N200 Zn3 N201 77.5(3) . .
N100 Zn3 N201 171.7(5) . .
N200 Zn3 N300 94.7(4) . .
N100 Zn3 N300 95.4(5) . .
N201 Zn3 N300 91.9(3) . .
N200 Zn3 N301 169.1(4) . .
N100 Zn3 N301 81.1(6) . .
N201 Zn3 N301 96.8(3) . .
N300 Zn3 N301 76.0(4) . .
N200 Zn3 N101 100.0(7) . .
N100 Zn3 N101 77.9(7) . .
N201 Zn3 N101 94.2(5) . .
N300 Zn3 N101 165.0(7) . .
N301 Zn3 N101 89.7(7) . .
N200 Zn3 N10A 90.0(8) . .
N201 Zn3 N10A 164.3(7) . .
N300 Zn3 N10A 98.5(6) . .
N301 Zn3 N10A 97.0(8) . .
N200 Zn3 N10B 87.3(10) . .
N201 Zn3 N10B 93.6(7) . .
N300 Zn3 N10B 174.5(7) . .
N301 Zn3 N10B 102.4(11) . .
N10A Zn3 N10B 76.3(9) . .
C100 N100 C104 119.5(16) . .
C100 N100 Zn3 125.7(15) . .
C104 N100 Zn3 114.6(12) . .
N100 C100 C101 118.9(17) . .
N100 C100 H100 120.5 . .
C101 C100 H100 120.5 . .
C102 C101 C100 122.0(18) . .
C102 C101 H101 119.0 . .
C100 C101 H101 119.0 . .
C101 C102 C103 118.8(17) . .
C101 C102 H102 120.6 . .
C103 C102 H102 120.6 . .
C104 C103 C102 117.0(16) . .
C104 C103 H103 121.5 . .
C102 C103 H103 121.5 . .
N100 C104 C103 123.5(15) . .
N100 C104 C105 113.2(15) . .
C103 C104 C105 122.9(16) . .
N101 C105 C104 124.3(16) . .
N101 C105 H105 117.9 . .
C104 C105 H105 117.9 . .
C105 N101 C106 119.6(16) . .
C105 N101 Zn3 109.7(12) . .
C106 N101 Zn3 130.6(15) . .
C107 C106 C111 121.2(16) . .
C107 C106 N101 113.3(18) . .
C111 C106 N101 125.2(18) . .
C106 C107 C108 117.4(16) . .
C106 C107 H107 121.3 . .
C108 C107 H107 121.3 . .
C107 C108 C109 123.9(17) . .
C107 C108 H108 118.1 . .
C109 C108 H108 118.1 . .
C110 C109 C108 115.1(15) . .
C110 C109 C112 116.3(17) . .
C108 C109 C112 128(2) . .
C111 C110 C109 120.9(15) . .
C111 C110 H110 119.6 . .
C109 C110 H110 119.6 . .
C110 C111 C106 120.9(16) . .
C110 C111 H111 119.6 . .
C106 C111 H111 119.6 . .
C10A N10A C10E 117.49(19) . .
C10A N10A Zn3 127.8(11) . .
C10E N10A Zn3 113.2(11) . .
N10A C10A C10B 123.6(2) . .
N10A C10A H10A 118.2 . .
C10B C10A H10A 118.2 . .
C10C C10B C10A 118.09(17) . .
C10C C10B H10B 121.0 . .
C10A C10B H10B 121.0 . .
C10B C10C C10D 119.56(17) . .
C10B C10C H10C 120.2 . .
C10D C10C H10C 120.2 . .
C10C C10D C10E 118.91(18) . .
C10C C10D H10D 120.5 . .
C10E C10D H10D 120.5 . .
N10A C10E C10D 122.11(17) . .
N10A C10E C10F 113.3(15) . .
C10D C10E C10F 124.6(15) . .
N10B C10F C10E 126(2) . .
N10B C10F H10F 117.2 . .
C10E C10F H10F 117.2 . .
C10F N10B C10G 118(3) . .
C10F N10B Zn3 109.6(17) . .
C10G N10B Zn3 131(3) . .
C10H C10G C10L 122(2) . .
C10H C10G N10B 115(2) . .
C10L C10G N10B 123(2) . .
C10G C10H C10I 117.5(19) . .
C10G C10H H10H 121.2 . .
C10I C10H H10H 121.2 . .
C10H C10I C10J 123(2) . .
C10H C10I H10I 118.7 . .
C10J C10I H10I 118.7 . .
C10K C10J C10I 115.8(18) . .
C10K C10J C112 133(3) . .
C10I C10J C112 112(3) . .
C10L C10K C10J 121(2) . .
C10L C10K H10K 119.4 . .
C10J C10K H10K 119.4 . .
C10K C10L C10G 119(2) . .
C10K C10L H10L 120.4 . .
C10G C10L H10L 120.4 . .
N102 C112 C10J 113(3) . .
N102 C112 C109 114.0(18) . .
N102 C112 C113 108.6(7) . .
C10J C112 C113 109(3) . .
C109 C112 C113 115.2(19) . .
N102 C112 H112 106.1 . .
C109 C112 H112 106.1 . .
C113 C112 H112 106.1 . .
C112 C113 H11A 109.5 . .
C112 C113 H11B 109.5 . .
H11A C113 H11B 109.5 . .
C112 C113 H11C 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
O100 C114 N102 121.0(8) . .
O100 C114 C145 123.1(8) . .
N102 C114 C145 115.8(8) . .
C114 N102 C112 121.7(7) . .
C114 N102 H10N 110(6) . .
C112 N102 H10N 128(6) . .
C119 N103 C115 118.1(16) . .
C119 N103 Zn1 114.6(11) . .
C115 N103 Zn1 127.2(15) . .
N103 C115 C116 124.6(18) . .
N103 C115 H115 117.7 . .
C116 C115 H115 117.7 . .
C117 C116 C115 116.5(17) . .
C117 C116 H116 121.8 . .
C115 C116 H116 121.8 . .
C116 C117 C118 119.9(17) . .
C116 C117 H117 120.1 . .
C118 C117 H117 120.1 . .
C119 C118 C117 119.6(16) . .
C119 C118 H118 120.2 . .
C117 C118 H118 120.2 . .
N103 C119 C118 120.7(14) . .
N103 C119 C120 116.0(14) . .
C118 C119 C120 122.7(15) . .
N104 C120 C119 121.0(16) . .
N104 C120 H120 119.5 . .
C119 C120 H120 119.5 . .
C120 N104 C121 126.1(18) . .
C120 N104 Zn1 116.5(14) . .
C121 N104 Zn1 116.5(15) . .
C126 C121 C122 118.0(9) . .
C126 C121 N104 116.2(15) . .
C122 C121 N104 125.2(16) . .
C121 C122 C123 120.8(10) . .
C121 C122 H122 119.6 . .
C123 C122 H122 119.6 . .
C124 C123 C122 121.5(10) . .
C124 C123 H123 119.3 . .
C122 C123 H123 119.3 . .
C123 C124 C125 117.0(8) . .
C123 C124 C127 122.5(8) . .
C125 C124 C127 120.5(9) . .
C124 C125 C126 121.8(10) . .
C124 C125 H125 119.1 . .
C126 C125 H125 119.1 . .
C121 C126 C125 120.9(10) . .
C121 C126 H126 119.6 . .
C125 C126 H126 119.6 . .
N105 C127 C128 110.5(7) . .
N105 C127 C124 111.1(7) . .
C128 C127 C124 113.7(7) . .
N105 C127 H127 107.0 . .
C128 C127 H127 107.0 . .
C124 C127 H127 107.0 . .
C127 C128 H12A 109.5 . .
C127 C128 H12B 109.5 . .
H12A C128 H12B 109.5 . .
C127 C128 H12C 109.5 . .
H12A C128 H12C 109.5 . .
H12B C128 H12C 109.5 . .
O101 C129 N105 121.1(8) . .
O101 C129 C147 119.9(9) . .
N105 C129 C147 118.9(9) . .
C129 N105 C127 123.1(8) . .
C129 N105 H11N 127(7) . .
C127 N105 H11N 108(7) . .
C11A N11A C11E 117.5(4) . .
C11A N11A Zn1A 147.0(15) . .
C11E N11A Zn1A 94.0(15) . .
N11A C11A C11B 123.6(4) . .
N11A C11A H11D 118.2 . .
C11B C11A H11D 118.2 . .
C11C C11B C11A 118.1(4) . .
C11C C11B H11E 120.9 . .
C11A C11B H11E 120.9 . .
C11B C11C C11D 119.5(4) . .
C11B C11C H11F 120.2 . .
C11D C11C H11F 120.2 . .
C11C C11D C11E 118.8(4) . .
C11C C11D H11G 120.6 . .
C11E C11D H11G 120.6 . .
N11A C11E C11D 122.0(4) . .
N11A C11E C11F 116.2(13) . .
C11D C11E C11F 121.0(14) . .
N11A C11E Zn1A 45.7(8) . .
C11D C11E Zn1A 167.0(12) . .
C11F C11E Zn1A 71.8(12) . .
N11B C11F C11E 118.5(19) . .
N11B C11F Zn1A 51.6(13) . .
C11E C11F Zn1A 67.1(11) . .
N11B C11F H11H 120.7 . .
C11E C11F H11H 120.7 . .
Zn1A C11F H11H 171.6 . .
C11F N11B Zn1A 92.9(16) . .
C130 N106 C134 118.2(8) . .
C130 N106 Zn2 129.8(6) . .
C134 N106 Zn2 110.8(6) . .
N106 C130 C131 123.5(8) . .
N106 C130 H130 118.3 . .
C131 C130 H130 118.3 . .
C130 C131 C132 118.7(9) . .
C130 C131 H131 120.7 . .
C132 C131 H131 120.7 . .
C131 C132 C133 119.3(10) . .
C131 C132 H132 120.4 . .
C133 C132 H132 120.4 . .
C134 C133 C132 118.6(9) . .
C134 C133 H133 120.7 . .
C132 C133 H133 120.7 . .
N106 C134 C133 121.7(8) . .
N106 C134 C135 117.9(8) . .
C133 C134 C135 120.4(9) . .
N107 C135 C134 119.2(8) . .
N107 C135 H135 120.4 . .
C134 C135 H135 120.4 . .
C135 N107 C136 117.8(7) . .
C135 N107 Zn2 112.5(6) . .
C136 N107 Zn2 129.4(6) . .
C137 C136 C141 119.8(8) . .
C137 C136 N107 120.9(8) . .
C141 C136 N107 119.2(8) . .
C136 C137 C138 119.2(8) . .
C136 C137 H137 120.4 . .
C138 C137 H137 120.4 . .
C139 C138 C137 121.0(8) . .
C139 C138 H138 119.5 . .
C137 C138 H138 119.5 . .
C138 C139 C140 117.7(8) . .
C138 C139 C142 123.5(7) . .
C140 C139 C142 118.6(8) . .
C141 C140 C139 121.1(9) . .
C141 C140 H140 119.4 . .
C139 C140 H140 119.4 . .
C136 C141 C140 120.4(9) . .
C136 C141 H141 119.8 . .
C140 C141 H141 119.8 . .
N108 C142 C143 110.3(7) . .
N108 C142 C139 110.7(7) . .
C143 C142 C139 110.7(7) . .
N108 C142 H142 108.4 . .
C143 C142 H142 108.4 . .
C139 C142 H142 108.4 . .
C142 C143 H14A 109.5 . .
C142 C143 H14B 109.5 . .
H14A C143 H14B 109.5 . .
C142 C143 H14C 109.5 . .
H14A C143 H14C 109.5 . .
H14B C143 H14C 109.5 . .
O102 C144 N108 121.6(8) . .
O102 C144 C149 118.9(8) . .
N108 C144 C149 119.5(7) . .
C144 N108 C142 124.0(7) . .
C144 N108 H12N 118(6) . .
C142 N108 H12N 118(6) . .
C150 C145 C146 119.8(7) . .
C150 C145 C114 124.0(8) . .
C146 C145 C114 116.3(8) . .
C147 C146 C145 119.4(8) . .
C147 C146 H146 120.3 . .
C145 C146 H146 120.3 . .
C148 C147 C146 120.1(7) . .
C148 C147 C129 122.4(8) . .
C146 C147 C129 117.4(8) . .
C147 C148 C149 121.4(7) . .
C147 C148 H148 119.3 . .
C149 C148 H148 119.3 . .
C150 C149 C148 117.7(7) . .
C150 C149 C144 121.2(7) . .
C148 C149 C144 121.0(7) . .
C149 C150 C145 121.6(7) . .
C149 C150 H150 119.2 . .
C145 C150 H150 119.2 . .
C200 N200 C204 118.8(10) . .
C200 N200 Zn3 127.7(10) . .
C204 N200 Zn3 113.4(6) . .
N200 C200 C201 121.9(12) . .
N200 C200 H200 119.0 . .
C201 C200 H200 119.0 . .
C202 C201 C200 118.8(13) . .
C202 C201 H201 120.6 . .
C200 C201 H201 120.6 . .
C201 C202 C203 119.6(13) . .
C201 C202 H202 120.2 . .
C203 C202 H202 120.2 . .
C204 C203 C202 118.2(12) . .
C204 C203 H203 120.9 . .
C202 C203 H203 120.9 . .
N200 C204 C203 122.4(10) . .
N200 C204 C205 116.0(9) . .
C203 C204 C205 121.6(12) . .
N201 C205 C204 118.5(10) . .
N201 C205 H205 120.7 . .
C204 C205 H205 120.7 . .
C205 N201 C206 119.4(8) . .
C205 N201 Zn3 114.3(6) . .
C206 N201 Zn3 126.3(6) . .
C211 C206 C207 118.6(8) . .
C211 C206 N201 120.4(8) . .
C207 C206 N201 120.7(8) . .
C206 C207 C208 120.1(9) . .
C206 C207 H207 119.9 . .
C208 C207 H207 119.9 . .
C209 C208 C207 121.7(8) . .
C209 C208 H208 119.1 . .
C207 C208 H208 119.1 . .
C210 C209 C208 117.7(8) . .
C210 C209 C212 122.8(7) . .
C208 C209 C212 119.5(7) . .
C209 C210 C211 121.2(8) . .
C209 C210 H210 119.4 . .
C211 C210 H210 119.4 . .
C206 C211 C210 120.6(8) . .
C206 C211 H211 119.7 . .
C210 C211 H211 119.7 . .
N202 C212 C213 109.6(7) . .
N202 C212 C209 111.5(6) . .
C213 C212 C209 111.0(7) . .
N202 C212 H212 108.2 . .
C213 C212 H212 108.2 . .
C209 C212 H212 108.2 . .
C212 C213 H21A 109.5 . .
C212 C213 H21B 109.5 . .
H21A C213 H21B 109.5 . .
C212 C213 H21C 109.5 . .
H21A C213 H21C 109.5 . .
H21B C213 H21C 109.5 . .
O200 C214 N202 123.5(8) . .
O200 C214 C245 120.1(8) . .
N202 C214 C245 116.3(8) . .
C214 N202 C212 121.2(8) . .
C214 N202 H20N 126(6) . .
C212 N202 H20N 113(5) . .
C215 N203 C219 117.7(18) . .
C215 N203 Zn1 118.4(18) . .
C219 N203 Zn1 123.0(15) . .
N203 C215 C216 122.1(19) . .
N203 C215 H215 118.9 . .
C216 C215 H215 118.9 . .
C217 C216 C215 120.4(17) . .
C217 C216 H216 119.8 . .
C215 C216 H216 119.8 . .
C216 C217 C218 117.7(17) . .
C216 C217 H217 121.2 . .
C218 C217 H217 121.2 . .
C219 C218 C217 118.8(18) . .
C219 C218 H218 120.6 . .
C217 C218 H218 120.6 . .
N203 C219 C218 123.2(17) . .
N203 C219 C220 116.7(18) . .
C218 C219 C220 119.9(19) . .
N204 C220 C219 116(2) . .
N204 C220 H220 122.2 . .
C219 C220 H220 122.2 . .
C220 N204 C221 127(3) . .
N204 C221 C222 117.5(19) . .
N204 C221 C226 121.2(18) . .
C222 C221 C226 120.0 . .
C223 C222 C221 120.0 . .
C223 C222 H222 120.0 . .
C221 C222 H222 120.0 . .
C224 C223 C222 120.0 . .
C224 C223 H223 120.0 . .
C222 C223 H223 120.0 . .
C223 C224 C225 120.0 . .
C223 C224 C227 127.0(15) . .
C225 C224 C227 113.0(15) . .
C226 C225 C224 120.0 . .
C226 C225 H225 120.0 . .
C224 C225 H225 120.0 . .
C225 C226 C221 120.0 . .
C225 C226 H226 120.0 . .
C221 C226 H226 120.0 . .
N205 C227 C228 109.7(8) . .
N205 C227 C224 116.3(12) . .
C228 C227 C224 112.1(12) . .
N205 C227 H227 106.0 . .
C228 C227 H227 106.0 . .
C224 C227 H227 106.0 . .
C227 C228 H22C 109.5 . .
C227 C228 H22D 109.5 . .
H22C C228 H22D 109.5 . .
C227 C228 H22E 109.5 . .
H22C C228 H22E 109.5 . .
H22D C228 H22E 109.5 . .
O201 C229 N205 122.7(8) . .
O201 C229 C247 119.6(9) . .
N205 C229 C247 117.6(8) . .
C229 N205 C227 121.4(8) . .
C229 N205 H2N 123(7) . .
C227 N205 H2N 114(6) . .
C21A N21A C21E 117.5(4) . .
C21A N21A Zn1A 125.7(12) . .
C21E N21A Zn1A 116.7(12) . .
N21A C21A C21B 123.6(4) . .
N21A C21A H21D 118.2 . .
C21B C21A H21D 118.2 . .
C21C C21B C21A 118.1(4) . .
C21C C21B H21E 120.9 . .
C21A C21B H21E 120.9 . .
C21B C21C C21D 119.4(4) . .
C21B C21C H21F 120.3 . .
C21D C21C H21F 120.3 . .
C21C C21D C21E 118.8(4) . .
C21C C21D H21G 120.6 . .
C21E C21D H21G 120.6 . .
N21A C21E C21D 122.2(4) . .
N21A C21E C21F 118.1(16) . .
C21D C21E C21F 119.6(16) . .
N21B C21F C21E 115(2) . .
N21B C21F H21H 122.6 . .
C21E C21F H21H 122.6 . .
C21F N21B C21G 107(2) . .
C21F N21B Zn1A 116.7(18) . .
C21G N21B Zn1A 135.9(17) . .
C21H C21G C21L 120.0 . .
C21H C21G N21B 111(2) . .
C21L C21G N21B 128(2) . .
C21I C21H C21G 120.0 . .
C21I C21H H21J 120.0 . .
C21G C21H H21J 120.0 . .
C21H C21I C21J 120.0 . .
C21H C21I H21K 120.0 . .
C21J C21I H21K 120.0 . .
C21K C21J C21I 120.0 . .
C21J C21K C21L 120.0 . .
C21J C21K H21M 120.0 . .
C21L C21K H21M 120.0 . .
C21K C21L C21G 120.0 . .
C21K C21L H21N 120.0 . .
C21G C21L H21N 120.0 . .
C230 N206 C234 118.2(8) . .
C230 N206 Zn2 127.4(7) . .
C234 N206 Zn2 114.3(6) . .
N206 C230 C231 122.7(10) . .
N206 C230 H230 118.7 . .
C231 C230 H230 118.7 . .
C230 C231 C232 119.7(9) . .
C230 C231 H231 120.2 . .
C232 C231 H231 120.2 . .
C231 C232 C233 117.9(10) . .
C231 C232 H232 121.0 . .
C233 C232 H232 121.0 . .
C232 C233 C234 119.1(10) . .
C232 C233 H233 120.5 . .
C234 C233 H233 120.5 . .
N206 C234 C233 122.4(9) . .
N206 C234 C235 115.5(9) . .
C233 C234 C235 122.0(10) . .
N207 C235 C234 120.5(10) . .
N207 C235 H235 119.7 . .
C234 C235 H235 119.7 . .
C235 N207 C236 118.7(8) . .
C235 N207 Zn2 111.8(6) . .
C236 N207 Zn2 126.8(6) . .
C241 C236 C237 119.7(8) . .
C241 C236 N207 118.7(8) . .
C237 C236 N207 121.5(8) . .
C238 C237 C236 120.6(9) . .
C238 C237 H237 119.7 . .
C236 C237 H237 119.7 . .
C237 C238 C239 121.8(9) . .
C237 C238 H238 119.1 . .
C239 C238 H238 119.1 . .
C240 C239 C238 116.9(8) . .
C240 C239 C242 123.6(7) . .
C238 C239 C242 119.5(8) . .
C239 C240 C241 120.8(8) . .
C239 C240 H240 119.6 . .
C241 C240 H240 119.6 . .
C236 C241 C240 120.0(8) . .
C236 C241 H241 120.0 . .
C240 C241 H241 120.0 . .
N208 C242 C243 110.1(8) . .
N208 C242 C239 110.9(7) . .
C243 C242 C239 111.6(7) . .
N208 C242 H242 108.0 . .
C243 C242 H242 108.0 . .
C239 C242 H242 108.0 . .
C242 C243 H24A 109.5 . .
C242 C243 H24B 109.5 . .
H24A C243 H24B 109.5 . .
C242 C243 H24C 109.5 . .
H24A C243 H24C 109.5 . .
H24B C243 H24C 109.5 . .
O202 C244 N208 122.8(8) . .
O202 C244 C249 122.5(8) . .
N208 C244 C249 114.7(8) . .
C244 N208 C242 124.8(8) . .
C244 N208 H22N 127(8) . .
C242 N208 H22N 108(8) . .
C246 C245 C250 118.9(8) . .
C246 C245 C214 123.0(8) . .
C250 C245 C214 117.9(8) . .
C245 C246 C247 122.3(8) . .
C245 C246 H246 118.9 . .
C247 C246 H246 118.9 . .
C246 C247 C248 118.3(7) . .
C246 C247 C229 120.1(8) . .
C248 C247 C229 121.1(8) . .
C247 C248 C249 120.5(8) . .
C247 C248 H248 119.8 . .
C249 C248 H248 119.8 . .
C250 C249 C248 118.8(8) . .
C250 C249 C244 124.4(8) . .
C248 C249 C244 116.7(8) . .
C249 C250 C245 121.0(8) . .
C249 C250 H250 119.5 . .
C245 C250 H250 119.5 . .
C304 N300 C300 119.2(11) . .
C304 N300 Zn3 113.7(8) . .
C300 N300 Zn3 126.9(9) . .
N300 C300 C301 122.2(14) . .
N300 C300 H300 118.9 . .
C301 C300 H300 118.9 . .
C300 C301 C302 117.2(15) . .
C300 C301 H301 121.4 . .
C302 C301 H301 121.4 . .
C303 C302 C301 119.5(14) . .
C303 C302 H302 120.2 . .
C301 C302 H302 120.2 . .
C302 C303 C304 121.0(15) . .
C302 C303 H303 119.5 . .
C304 C303 H303 119.5 . .
N300 C304 C303 120.3(12) . .
N300 C304 C305 116.4(11) . .
C303 C304 C305 123.3(13) . .
N301 C305 C304 119.6(12) . .
N301 C305 H305 120.2 . .
C304 C305 H305 120.2 . .
C305 N301 C30G 113.9(15) . .
C305 N301 C306 125.8(15) . .
C305 N301 Zn3 113.2(8) . .
C30G N301 Zn3 132.7(14) . .
C306 N301 Zn3 117.1(13) . .
C311 C306 C307 123(3) . .
C311 C306 N301 130(3) . .
C307 C306 N301 107(3) . .
C308 C307 C306 115(3) . .
C308 C307 H307 122.5 . .
C306 C307 H307 122.5 . .
C307 C308 C309 121(2) . .
C307 C308 H308 119.6 . .
C309 C308 H308 119.6 . .
C310 C309 C308 118(2) . .
C310 C309 C312 124(3) . .
C308 C309 C312 117(3) . .
C309 C310 C311 121(3) . .
C309 C310 H310 119.3 . .
C311 C310 H310 119.3 . .
C306 C311 C310 121(2) . .
C306 C311 H311 119.5 . .
C310 C311 H311 119.5 . .
N301 C30G C30H 116.6(19) . .
N301 C30G C30L 121.7(19) . .
C30H C30G C30L 120.0 . .
C30I C30H C30G 120.0 . .
C30I C30H H30H 120.0 . .
C30G C30H H30H 120.0 . .
C30H C30I C30J 120.0 . .
C30H C30I H30I 120.0 . .
C30J C30I H30I 120.0 . .
C30I C30J C30K 120.0 . .
C30I C30J C312 120.9(19) . .
C30K C30J C312 118.9(19) . .
C30J C30K C30L 120.0 . .
C30J C30K H30K 120.0 . .
C30L C30K H30K 120.0 . .
C30K C30L C30G 120.0 . .
C30K C30L H30L 120.0 . .
C30G C30L H30L 120.0 . .
C309 C312 N302 117(2) . .
C309 C312 C313 114.7(16) . .
N302 C312 C313 107.4(8) . .
N302 C312 C30J 108.0(13) . .
C313 C312 C30J 114.5(13) . .
C309 C312 H312 105.4 . .
N302 C312 H312 105.4 . .
C313 C312 H312 105.4 . .
C312 C313 H31A 109.5 . .
C312 C313 H31B 109.5 . .
H31A C313 H31B 109.5 . .
C312 C313 H31C 109.5 . .
H31A C313 H31C 109.5 . .
H31B C313 H31C 109.5 . .
O300 C314 N302 122.4(9) . .
O300 C314 C345 120.2(9) . .
N302 C314 C345 117.5(9) . .
C314 N302 C312 122.5(8) . .
C314 N302 H30N 110(4) . .
C312 N302 H30N 122(4) . .
C319 N303 C315 117.4(12) . .
C319 N303 Zn1 116.9(9) . .
C315 N303 Zn1 125.4(11) . .
N303 C315 C316 121.7(14) . .
N303 C315 H315 119.1 . .
C316 C315 H315 119.1 . .
C317 C316 C315 119.1(15) . .
C317 C316 H316 120.4 . .
C315 C316 H316 120.4 . .
C316 C317 C318 119.5(15) . .
C316 C317 H317 120.3 . .
C318 C317 H317 120.3 . .
C317 C318 C319 116.9(14) . .
C317 C318 H318 121.5 . .
C319 C318 H318 121.5 . .
N303 C319 C318 124.6(12) . .
N303 C319 C320 115.4(12) . .
C318 C319 C320 119.8(13) . .
N304 C320 C319 118.7(13) . .
N304 C320 H320 120.7 . .
C319 C320 H320 120.7 . .
C320 N304 C321 115.9(12) . .
C320 N304 Zn1 112.4(11) . .
C321 N304 Zn1 131.7(10) . .
C326 C321 N304 115.5(12) . .
C326 C321 C322 120.4(10) . .
N304 C321 C322 124.0(13) . .
C321 C322 C323 118.7(11) . .
C321 C322 H322 120.6 . .
C323 C322 H322 120.6 . .
C324 C323 C322 121.9(10) . .
C324 C323 H323 119.0 . .
C322 C323 H323 119.0 . .
C323 C324 C325 117.8(10) . .
C323 C324 C327 123.3(8) . .
C325 C324 C327 118.9(10) . .
C326 C325 C324 120.2(11) . .
C326 C325 H325 119.9 . .
C324 C325 H325 119.9 . .
C321 C326 C325 120.9(10) . .
C321 C326 H326 119.6 . .
C325 C326 H326 119.6 . .
N305 C327 C324 110.2(7) . .
N305 C327 C328 107.9(7) . .
C324 C327 C328 111.8(8) . .
N305 C327 H327 109.0 . .
C324 C327 H327 109.0 . .
C328 C327 H327 109.0 . .
C327 C328 H32A 109.5 . .
C327 C328 H32B 109.5 . .
H32A C328 H32B 109.5 . .
C327 C328 H32C 109.5 . .
H32A C328 H32C 109.5 . .
H32B C328 H32C 109.5 . .
O301 C329 N305 123.1(8) . .
O301 C329 C347 119.9(7) . .
N305 C329 C347 116.8(7) . .
C329 N305 C327 121.8(7) . .
C329 N305 H31N 120(5) . .
C327 N305 H31N 118(5) . .
C31E N31A C31A 117.6(4) . .
N31A C31A C31B 123.4(4) . .
N31A C31A H31D 118.3 . .
C31B C31A H31D 118.3 . .
C31C C31B C31A 118.0(4) . .
C31C C31B H31E 121.0 . .
C31A C31B H31E 121.0 . .
C31B C31C C31D 119.7(4) . .
C31B C31C H31F 120.2 . .
C31D C31C H31F 120.2 . .
C31C C31D C31E 118.6(4) . .
C31C C31D H31G 120.7 . .
C31E C31D H31G 120.7 . .
N31A C31E C31D 122.1(4) . .
N31A C31E C31F 116.6(14) . .
C31D C31E C31F 121.1(14) . .
N31B C31F C31E 117(2) . .
N31B C31F H31H 121.7 . .
C31E C31F H31H 121.7 . .
C31F N31B Zn1A 121(2) . .
C334 N306 C330 117.3(9) . .
C334 N306 Zn2 113.3(7) . .
C330 N306 Zn2 129.3(8) . .
N306 C330 C331 123.5(11) . .
N306 C330 H330 118.2 . .
C331 C330 H330 118.2 . .
C330 C331 C332 119.3(13) . .
C330 C331 H331 120.3 . .
C332 C331 H331 120.3 . .
C331 C332 C333 119.0(13) . .
C331 C332 H332 120.5 . .
C333 C332 H332 120.5 . .
C334 C333 C332 117.7(13) . .
C334 C333 H333 121.2 . .
C332 C333 H333 121.2 . .
N306 C334 C333 122.8(11) . .
N306 C334 C335 116.5(9) . .
C333 C334 C335 120.7(12) . .
N307 C335 C334 118.9(10) . .
N307 C335 H335 120.6 . .
C334 C335 H335 120.6 . .
C335 N307 C336 121.8(8) . .
C335 N307 Zn2 113.5(7) . .
C336 N307 Zn2 124.2(6) . .
C341 C336 C337 118.8(10) . .
C341 C336 N307 120.6(8) . .
C337 C336 N307 120.5(10) . .
C336 C337 C338 117.5(11) . .
C336 C337 H337 121.2 . .
C338 C337 H337 121.2 . .
C339 C338 C337 123.9(10) . .
C339 C338 H338 118.1 . .
C337 C338 H338 118.1 . .
C338 C339 C340 116.3(10) . .
C338 C339 C342 121.9(10) . .
C340 C339 C342 121.8(11) . .
C339 C340 C341 121.5(10) . .
C339 C340 H340 119.3 . .
C341 C340 H340 119.3 . .
C336 C341 C340 121.7(9) . .
C336 C341 H341 119.1 . .
C340 C341 H341 119.1 . .
C343 C342 N308 115.4(10) . .
C343 C342 C339 117.4(11) . .
N308 C342 C339 114.3(8) . .
C343 C342 H342 102.1 . .
N308 C342 H342 102.1 . .
C339 C342 H342 102.1 . .
C342 C343 H34A 109.5 . .
C342 C343 H34B 109.5 . .
H34A C343 H34B 109.5 . .
C342 C343 H34C 109.5 . .
H34A C343 H34C 109.5 . .
H34B C343 H34C 109.5 . .
O302 C344 N308 120.3(8) . .
O302 C344 C349 118.8(9) . .
N308 C344 C349 120.7(8) . .
C344 N308 C342 121.9(9) . .
C344 N308 H32N 113(4) . .
C342 N308 H32N 125(4) . .
C350 C345 C346 119.7(8) . .
C350 C345 C314 118.6(7) . .
C346 C345 C314 121.7(8) . .
C347 C346 C345 119.3(8) . .
C347 C346 H346 120.4 . .
C345 C346 H346 120.4 . .
C348 C347 C346 120.9(7) . .
C348 C347 C329 116.7(7) . .
C346 C347 C329 122.4(7) . .
C347 C348 C349 120.4(8) . .
C347 C348 H348 119.8 . .
C349 C348 H348 119.8 . .
C350 C349 C348 117.7(7) . .
C350 C349 C344 119.4(8) . .
C348 C349 C344 122.6(8) . .
C345 C350 C349 122.0(7) . .
C345 C350 H350 119.0 . .
C349 C350 H350 119.0 . .
F3 B1 F2 109.1(12) . .
F3 B1 F4 112.3(12) . .
F2 B1 F4 108.9(11) . .
F3 B1 F1 110.2(11) . .
F2 B1 F1 110.0(12) . .
F4 B1 F1 106.3(12) . .
C80 O80 C81 107.3(17) . .
O80 C80 C82 108.4(18) . .
O80 C80 H80A 110.0 . .
C82 C80 H80A 110.0 . .
O80 C80 H80B 110.0 . .
C82 C80 H80B 110.0 . .
H80A C80 H80B 108.4 . .
O80 C81 C83 103.1(18) . .
O80 C81 H81A 111.1 . .
C83 C81 H81A 111.1 . .
O80 C81 H81B 111.1 . .
C83 C81 H81B 111.1 . .
H81A C81 H81B 109.1 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
F8 B2 F6 110.0(11) . .
F8 B2 F7 110.8(12) . .
F6 B2 F7 108.8(11) . .
F8 B2 F5 109.6(11) . .
F6 B2 F5 109.2(11) . .
F7 B2 F5 108.5(11) . .
F5A B2A F7A 111.8(15) . .
F5A B2A F6A 105.1(13) . .
F7A B2A F6A 109.0(14) . .
F5A B2A F8A 110.2(14) . .
F7A B2A F8A 109.5(14) . .
F6A B2A F8A 111.2(15) . .
F11 B3 F9 109.7(13) . .
F11 B3 F12 109.8(13) . .
F9 B3 F12 108.9(12) . .
F11 B3 F10 106.0(12) . .
F9 B3 F10 114.5(13) . .
F12 B3 F10 107.8(12) . .
F11A B3A F12A 111.3(15) . .
F11A B3A F9A 108.5(15) . .
F12A B3A F9A 108.7(14) . .
F11A B3A F10A 108.7(15) . .
F12A B3A F10A 109.1(15) . .
F9A B3A F10A 110.6(15) . .
F11B B3B F12B 110.0(13) . .
F11B B3B F9B 109.2(13) . .
F12B B3B F9B 108.9(13) . .
F11B B3B F10B 108.7(13) . .
F12B B3B F10B 109.5(13) . .
F9B B3B F10B 110.5(13) . .
F14 B4 F16 111.1(12) . .
F14 B4 F15 111.6(12) . .
F16 B4 F15 106.1(13) . .
F14 B4 F13 108.8(11) . .
F16 B4 F13 109.3(13) . .
F15 B4 F13 110.0(13) . .
F14A B4A F16A 109.7(15) . .
F14A B4A F13A 109.9(15) . .
F16A B4A F13A 108.5(15) . .
F14A B4A F15A 108.6(15) . .
F16A B4A F15A 110.6(15) . .
F13A B4A F15A 109.5(15) . .
F15B B4B F16B 108.5(14) . .
F15B B4B F13B 110.0(15) . .
F16B B4B F13B 109.3(14) . .
F15B B4B F14B 110.1(14) . .
F16B B4B F14B 110.2(15) . .
F13B B4B F14B 108.8(14) . .
F19 B5 F18 108.4(14) . .
F19 B5 F17 108.1(13) . .
F18 B5 F17 112.6(14) . .
F19 B5 F20 110.4(13) . .
F18 B5 F20 109.8(13) . .
F17 B5 F20 107.5(13) . .
N11 C11 C12 156(7) . .
C11 C12 H12D 110.4 . .
C11 C12 H12E 107.5 . .
H12D C12 H12E 109.5 . .
C11 C12 H12F 110.5 . .
H12D C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
F18A B5A F19A 108.8(14) . .
F18A B5A F20A 108.5(14) . .
F19A B5A F20A 108.1(14) . .
F18A B5A F17A 110.7(14) . .
F19A B5A F17A 111.6(14) . .
F20A B5A F17A 109.1(14) . .
N11P C11P C12P 161(8) . .
F21A C12P C11P 165(10) 2_756 .
F21A C12P H12G 93.7 2_756 .
C11P C12P H12G 100.5 . .
F21A C12P H12H 75.8 2_756 .
C11P C12P H12H 94.1 . .
H12G C12P H12H 109.5 . .
F21A C12P H12I 45.5 2_756 .
C11P C12P H12I 131.8 . .
H12G C12P H12I 109.5 . .
H12H C12P H12I 109.5 . .
F24 B6 F22 107.3(14) . .
F24 B6 F21 110.1(15) . .
F22 B6 F21 108.5(14) . .
F24 B6 F23 109.1(15) . .
F22 B6 F23 113.4(15) . .
F21 B6 F23 108.5(14) . .
F24 B6 H12G 87(5) . 2_746
F22 B6 H12G 71(5) . 2_746
F21 B6 H12G 162(5) . 2_746
F23 B6 H12G 58(5) . 2_746
F24 B6 H12I 177(5) . 2_746
F22 B6 H12I 71(5) . 2_746
F21 B6 H12I 69(5) . 2_746
F23 B6 H12I 74(5) . 2_746
B6 F21 H12I 45(4) . 2_746
B6 F22 H12I 44(3) . 2_746
B6 F23 H12G 50(4) . 2_746
C12P B6A F23A 153(5) 2_746 .
C12P B6A F22A 67(4) 2_746 .
F23A B6A F22A 108.7(15) . .
C12P B6A F24A 96(5) 2_746 .
F23A B6A F24A 110.3(15) . .
F22A B6A F24A 109.9(15) . .
C12P B6A F21A 52(4) 2_746 .
F23A B6A F21A 110.0(15) . .
F22A B6A F21A 109.1(15) . .
F24A B6A F21A 108.9(15) . .
C12P F21A B6A 60(4) 2_746 .
F27 B7 F28 110.9(13) . .
F25A B7 F27A 115.1(15) . .
F27 B7 F26 109.9(12) . .
F28 B7 F26 111.5(13) . .
F25A B7 F28A 111.9(14) . .
F27A B7 F28A 107.4(14) . .
F25A B7 F26A 107.7(14) . .
F27A B7 F26A 107.5(14) . .
F28A B7 F26A 106.9(14) . .
F27 B7 F25 111.6(13) . .
F28 B7 F25 108.7(13) . .
F26 B7 F25 104.2(11) . .
N1 C1 C2 179(2) . .
C1 C2 H2A 106.7 . .
C1 C2 H2B 110.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 111.2 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N3 C3 C4 158(6) . .
C3 C4 H4A 104.3 . .
C3 C4 H4AB 109.6 . .
H4A C4 H4AB 109.5 . .
C3 C4 H4AC 114.4 . .
H4A C4 H4AC 109.5 . .
H4AB C4 H4AC 109.5 . .
N3 C3A C4A 157(6) . .
C3A C4A H4AA 127.7 . .
C3A C4A H4AD 105.8 . .
H4AA C4A H4AD 109.5 . .
C3A C4A H4AE 93.1 . .
H4AA C4A H4AE 109.5 . .
H4AD C4A H4AE 109.5 . .
N5 C5 C6 176(6) . .
C5 C6 H6A 107.4 . .
C5 C6 H6AB 110.8 . .
H6A C6 H6AB 109.5 . .
C5 C6 H6AC 110.2 . .
H6A C6 H6AC 109.5 . .
H6AB C6 H6AC 109.5 . .
N9 C9 C10 140(3) . .
C9 C10 H10E 110.8 . .
C9 C10 H10G 109.8 . .
H10E C10 H10G 109.5 . .
C9 C10 H10J 107.7 . .
H10E C10 H10J 109.5 . .
H10G C10 H10J 109.5 . .
N13 C13 C14 168(4) . .
C13 C14 H14D 101.7 . .
C13 C14 H14E 124.6 . .
H14D C14 H14E 109.5 . .
C13 C14 H14F 101.2 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
N15 C15 C16 168(5) . .
C15 C16 H16A 111.5 . .
C15 C16 H16B 112.8 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 104.0 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N15A C15A C16A 173(7) . .
C15A C16A H16D 108.6 . .
C15A C16A H16E 107.3 . .
H16D C16A H16E 109.5 . .
C15A C16A H16F 112.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
N7 C7 C8 165(3) . .
C7 C8 H8A 106.2 . .
C7 C8 H8AB 113.9 . .
H8A C8 H8AB 109.5 . .
C7 C8 H8AC 108.2 . .
H8A C8 H8AC 109.5 . .
H8AB C8 H8AC 109.5 . .
H1W O1W H2W 113.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N303 2.07(2) .
Zn1 N304 2.226(17) .
Zn1 N203 2.32(3) .
Zn1 N104 2.33(4) .
Zn1 N103 2.39(4) .
Zn1A N11A 1.49(2) .
Zn1A N11B 1.68(3) .
Zn1A C11E 2.08(3) .
Zn1A C11F 2.14(4) .
Zn1A N21A 2.15(2) .
Zn1A N31B 2.25(4) .
Zn1A N21B 2.28(4) .
Zn2 N306 2.115(8) .
Zn2 N307 2.155(8) .
Zn2 N206 2.157(8) .
Zn2 N106 2.164(7) .
Zn2 N107 2.184(7) .
Zn2 N207 2.228(8) .
Zn3 N200 2.127(9) .
Zn3 N100 2.132(17) .
Zn3 N201 2.155(8) .
Zn3 N300 2.175(9) .
Zn3 N301 2.181(9) .
Zn3 N101 2.21(2) .
Zn3 N10A 2.210(18) .
Zn3 N10B 2.23(4) .
N100 C100 1.343(16) .
N100 C104 1.355(16) .
C100 C101 1.387(17) .
C100 H100 0.9500 .
C101 C102 1.379(18) .
C101 H101 0.9500 .
C102 C103 1.388(17) .
C102 H102 0.9500 .
C103 C104 1.386(16) .
C103 H103 0.9500 .
C104 C105 1.48(2) .
C105 N101 1.255(18) .
C105 H105 0.9500 .
N101 C106 1.411(17) .
C106 C107 1.34(2) .
C106 C111 1.408(19) .
C107 C108 1.39(2) .
C107 H107 0.9500 .
C108 C109 1.43(2) .
C108 H108 0.9500 .
C109 C110 1.407(18) .
C109 C112 1.51(2) .
C110 C111 1.358(19) .
C110 H110 0.9500 .
C111 H111 0.9500 .
N10A C10A 1.345(2) .
N10A C10E 1.3462(19) .
C10A C10B 1.3811(19) .
C10A H10A 0.9500 .
C10B C10C 1.3748(19) .
C10B H10B 0.9500 .
C10C C10D 1.3820(19) .
C10C H10C 0.9500 .
C10D C10E 1.3907(19) .
C10D H10D 0.9500 .
C10E C10F 1.47(2) .
C10F N10B 1.25(2) .
C10F H10F 0.9500 .
N10B C10G 1.415(19) .
C10G C10H 1.34(2) .
C10G C10L 1.41(2) .
C10H C10I 1.39(2) .
C10H H10H 0.9500 .
C10I C10J 1.43(2) .
C10I H10I 0.9500 .
C10J C10K 1.41(2) .
C10J C112 1.49(3) .
C10K C10L 1.36(2) .
C10K H10K 0.9500 .
C10L H10L 0.9500 .
C112 N102 1.459(11) .
C112 C113 1.526(12) .
C112 H112 1.0000 .
C113 H11A 0.9800 .
C113 H11B 0.9800 .
C113 H11C 0.9800 .
C114 O100 1.218(10) .
C114 N102 1.363(11) .
C114 C145 1.492(12) .
N102 H10N 0.79(6) .
N103 C119 1.332(15) .
N103 C115 1.342(15) .
C115 C116 1.396(16) .
C115 H115 0.9500 .
C116 C117 1.359(16) .
C116 H116 0.9500 .
C117 C118 1.401(15) .
C117 H117 0.9500 .
C118 C119 1.388(15) .
C118 H118 0.9500 .
C119 C120 1.483(16) .
C120 N104 1.241(17) .
C120 H120 0.9500 .
N104 C121 1.407(14) .
C121 C126 1.364(12) .
C121 C122 1.365(12) .
C122 C123 1.407(12) .
C122 H122 0.9500 .
C123 C124 1.361(11) .
C123 H123 0.9500 .
C124 C125 1.377(12) .
C124 C127 1.519(10) .
C125 C126 1.389(12) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 N105 1.462(10) .
C127 C128 1.489(11) .
C127 H127 1.0000 .
C128 H12A 0.9800 .
C128 H12B 0.9800 .
C128 H12C 0.9800 .
C129 O101 1.242(10) .
C129 N105 1.307(10) .
C129 C147 1.500(12) .
N105 H11N 0.74(6) .
N11A C11A 1.344(4) .
N11A C11E 1.346(4) .
C11A C11B 1.382(4) .
C11A H11D 0.9500 .
C11B C11C 1.374(4) .
C11B H11E 0.9500 .
C11C C11D 1.383(4) .
C11C H11F 0.9500 .
C11D C11E 1.391(4) .
C11D H11G 0.9500 .
C11E C11F 1.481(16) .
C11F N11B 1.245(18) .
C11F H11H 0.9500 .
N106 C130 1.326(10) .
N106 C134 1.342(10) .
C130 C131 1.358(12) .
C130 H130 0.9500 .
C131 C132 1.362(13) .
C131 H131 0.9500 .
C132 C133 1.386(13) .
C132 H132 0.9500 .
C133 C134 1.375(12) .
C133 H133 0.9500 .
C134 C135 1.457(12) .
C135 N107 1.269(10) .
C135 H135 0.9500 .
N107 C136 1.429(10) .
C136 C137 1.364(11) .
C136 C141 1.371(12) .
C137 C138 1.433(11) .
C137 H137 0.9500 .
C138 C139 1.352(11) .
C138 H138 0.9500 .
C139 C140 1.410(11) .
C139 C142 1.522(11) .
C140 C141 1.371(12) .
C140 H140 0.9500 .
C141 H141 0.9500 .
C142 N108 1.471(10) .
C142 C143 1.476(12) .
C142 H142 1.0000 .
C143 H14A 0.9800 .
C143 H14B 0.9800 .
C143 H14C 0.9800 .
C144 O102 1.260(9) .
C144 N108 1.312(10) .
C144 C149 1.464(10) .
N108 H12N 0.82(6) .
C145 C150 1.388(10) .
C145 C146 1.401(10) .
C146 C147 1.397(10) .
C146 H146 0.9500 .
C147 C148 1.371(10) .
C148 C149 1.415(10) .
C148 H148 0.9500 .
C149 C150 1.388(10) .
C150 H150 0.9500 .
N200 C200 1.331(11) .
N200 C204 1.342(11) .
C200 C201 1.395(14) .
C200 H200 0.9500 .
C201 C202 1.361(14) .
C201 H201 0.9500 .
C202 C203 1.387(13) .
C202 H202 0.9500 .
C203 C204 1.380(12) .
C203 H203 0.9500 .
C204 C205 1.487(12) .
C205 N201 1.260(11) .
C205 H205 0.9500 .
N201 C206 1.416(10) .
C206 C211 1.372(10) .
C206 C207 1.383(11) .
C207 C208 1.386(11) .
C207 H207 0.9500 .
C208 C209 1.377(11) .
C208 H208 0.9500 .
C209 C210 1.376(10) .
C209 C212 1.512(10) .
C210 C211 1.395(10) .
C210 H210 0.9500 .
C211 H211 0.9500 .
C212 N202 1.469(9) .
C212 C213 1.506(11) .
C212 H212 1.0000 .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C214 O200 1.232(9) .
C214 N202 1.326(10) .
C214 C245 1.518(12) .
N202 H20N 0.87(6) .
N203 C215 1.327(17) .
N203 C219 1.342(18) .
C215 C216 1.382(18) .
C215 H215 0.9500 .
C216 C217 1.373(18) .
C216 H216 0.9500 .
C217 C218 1.383(17) .
C217 H217 0.9500 .
C218 C219 1.382(17) .
C218 H218 0.9500 .
C219 C220 1.48(2) .
C220 N204 1.28(2) .
C220 H220 0.9500 .
N204 C221 1.30(3) .
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C222 H222 0.9500 .
C223 C224 1.3900 .
C223 H223 0.9500 .
C224 C225 1.3900 .
C224 C227 1.558(19) .
C225 C226 1.3900 .
C225 H225 0.9500 .
C226 H226 0.9500 .
C227 N205 1.461(12) .
C227 C228 1.528(14) .
C227 H227 1.0000 .
C228 H22C 0.9800 .
C228 H22D 0.9800 .
C228 H22E 0.9800 .
C229 O201 1.226(10) .
C229 N205 1.331(12) .
C229 C247 1.490(12) .
N205 H2N 0.77(7) .
N21A C21A 1.344(4) .
N21A C21E 1.346(5) .
C21A C21B 1.381(4) .
C21A H21D 0.9500 .
C21B C21C 1.375(5) .
C21B H21E 0.9500 .
C21C C21D 1.382(5) .
C21C H21F 0.9500 .
C21D C21E 1.390(5) .
C21D H21G 0.9500 .
C21E C21F 1.48(2) .
C21F N21B 1.29(2) .
C21F H21H 0.9500 .
N21B C21G 1.68(3) .
C21G C21H 1.3900 .
C21G C21L 1.3900 .
C21H C21I 1.3900 .
C21H H21J 0.9500 .
C21I C21J 1.3900 .
C21I H21K 0.9500 .
C21J C21K 1.3900 .
C21K C21L 1.3900 .
C21K H21M 0.9500 .
C21L H21N 0.9500 .
N206 C230 1.324(11) .
N206 C234 1.325(12) .
C230 C231 1.366(13) .
C230 H230 0.9500 .
C231 C232 1.367(14) .
C231 H231 0.9500 .
C232 C233 1.377(14) .
C232 H232 0.9500 .
C233 C234 1.377(14) .
C233 H233 0.9500 .
C234 C235 1.498(13) .
C235 N207 1.242(12) .
C235 H235 0.9500 .
N207 C236 1.422(11) .
C236 C241 1.358(12) .
C236 C237 1.373(12) .
C237 C238 1.362(13) .
C237 H237 0.9500 .
C238 C239 1.408(12) .
C238 H238 0.9500 .
C239 C240 1.374(12) .
C239 C242 1.535(12) .
C240 C241 1.419(12) .
C240 H240 0.9500 .
C241 H241 0.9500 .
C242 N208 1.453(11) .
C242 C243 1.501(13) .
C242 H242 1.0000 .
C243 H24A 0.9800 .
C243 H24B 0.9800 .
C243 H24C 0.9800 .
C244 O202 1.240(10) .
C244 N208 1.326(11) .
C244 C249 1.479(12) .
N208 H22N 0.71(7) .
C245 C246 1.367(11) .
C245 C250 1.394(11) .
C246 C247 1.377(11) .
C246 H246 0.9500 .
C247 C248 1.400(11) .
C248 C249 1.405(11) .
C248 H248 0.9500 .
C249 C250 1.377(11) .
C250 H250 0.9500 .
N300 C304 1.300(14) .
N300 C300 1.350(14) .
C300 C301 1.376(18) .
C300 H300 0.9500 .
C301 C302 1.38(2) .
C301 H301 0.9500 .
C302 C303 1.32(2) .
C302 H302 0.9500 .
C303 C304 1.390(18) .
C303 H303 0.9500 .
C304 C305 1.476(17) .
C305 N301 1.250(14) .
C305 H305 0.9500 .
N301 C30G 1.37(2) .
N301 C306 1.60(3) .
C306 C311 1.27(4) .
C306 C307 1.46(4) .
C307 C308 1.32(3) .
C307 H307 0.9500 .
C308 C309 1.46(4) .
C308 H308 0.9500 .
C309 C310 1.32(4) .
C309 C312 1.46(3) .
C310 C311 1.35(3) .
C310 H310 0.9500 .
C311 H311 0.9500 .
C30G C30H 1.3900 .
C30G C30L 1.3900 .
C30H C30I 1.3900 .
C30H H30H 0.9500 .
C30I C30J 1.3900 .
C30I H30I 0.9500 .
C30J C30K 1.3900 .
C30J C312 1.61(3) .
C30K C30L 1.3900 .
C30K H30K 0.9500 .
C30L H30L 0.9500 .
C312 N302 1.473(12) .
C312 C313 1.524(14) .
C312 H312 1.0000 .
C313 H31A 0.9800 .
C313 H31B 0.9800 .
C313 H31C 0.9800 .
C314 O300 1.264(11) .
C314 N302 1.318(12) .
C314 C345 1.496(12) .
N302 H30N 0.95(7) .
N303 C319 1.318(13) .
N303 C315 1.332(14) .
C315 C316 1.419(15) .
C315 H315 0.9500 .
C316 C317 1.353(15) .
C316 H316 0.9500 .
C317 C318 1.381(15) .
C317 H317 0.9500 .
C318 C319 1.394(14) .
C318 H318 0.9500 .
C319 C320 1.471(15) .
C320 N304 1.250(13) .
C320 H320 0.9500 .
N304 C321 1.379(13) .
C321 C326 1.347(13) .
C321 C322 1.381(12) .
C322 C323 1.383(12) .
C322 H322 0.9500 .
C323 C324 1.372(12) .
C323 H323 0.9500 .
C324 C325 1.395(12) .
C324 C327 1.513(11) .
C325 C326 1.379(13) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C327 N305 1.471(10) .
C327 C328 1.514(11) .
C327 H327 1.0000 .
C328 H32A 0.9800 .
C328 H32B 0.9800 .
C328 H32C 0.9800 .
C329 O301 1.230(9) .
C329 N305 1.323(9) .
C329 C347 1.522(11) .
N305 H31N 0.85(6) .
N31A C31E 1.344(4) .
N31A C31A 1.345(4) .
C31A C31B 1.384(4) .
C31A H31D 0.9500 .
C31B C31C 1.372(4) .
C31B H31E 0.9500 .
C31C C31D 1.383(5) .
C31C H31F 0.9500 .
C31D C31E 1.391(4) .
C31D H31G 0.9500 .
C31E C31F 1.475(16) .
C31F N31B 1.246(17) .
C31F H31H 0.9500 .
N306 C334 1.338(12) .
N306 C330 1.339(11) .
C330 C331 1.344(14) .
C330 H330 0.9500 .
C331 C332 1.361(16) .
C331 H331 0.9500 .
C332 C333 1.395(16) .
C332 H332 0.9500 .
C333 C334 1.376(14) .
C333 H333 0.9500 .
C334 C335 1.467(13) .
C335 N307 1.262(11) .
C335 H335 0.9500 .
N307 C336 1.413(11) .
C336 C341 1.364(12) .
C336 C337 1.375(12) .
C337 C338 1.426(14) .
C337 H337 0.9500 .
C338 C339 1.348(13) .
C338 H338 0.9500 .
C339 C340 1.374(13) .
C339 C342 1.501(13) .
C340 C341 1.379(13) .
C340 H340 0.9500 .
C341 H341 0.9500 .
C342 C343 1.409(15) .
C342 N308 1.455(11) .
C342 H342 1.0000 .
C343 H34A 0.9800 .
C343 H34B 0.9800 .
C343 H34C 0.9800 .
C344 O302 1.261(10) .
C344 N308 1.310(11) .
C344 C349 1.474(11) .
N308 H32N 0.75(4) .
C345 C350 1.372(10) .
C345 C346 1.395(10) .
C346 C347 1.383(10) .
C346 H346 0.9500 .
C347 C348 1.378(10) .
C348 C349 1.406(10) .
C348 H348 0.9500 .
C349 C350 1.390(10) .
C350 H350 0.9500 .
B1 F3 1.356(10) .
B1 F2 1.366(10) .
B1 F4 1.374(10) .
B1 F1 1.386(10) .
O80 C80 1.316(17) .
O80 C81 1.363(18) .
C80 C82 1.420(18) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C83 1.44(2) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
B2 F8 1.376(10) .
B2 F6 1.381(10) .
B2 F7 1.383(10) .
B2 F5 1.387(10) .
B2A F5A 1.373(10) .
B2A F7A 1.374(10) .
B2A F6A 1.376(10) .
B2A F8A 1.376(10) .
B3 F11 1.376(10) .
B3 F9 1.376(10) .
B3 F12 1.380(10) .
B3 F10 1.380(10) .
B3A F11A 1.379(10) .
B3A F12A 1.380(10) .
B3A F9A 1.380(10) .
B3A F10A 1.381(10) .
B3B F11B 1.377(10) .
B3B F12B 1.378(10) .
B3B F9B 1.381(10) .
B3B F10B 1.383(10) .
B4 F14 1.376(10) .
B4 F16 1.377(10) .
B4 F15 1.377(10) .
B4 F13 1.378(10) .
B4A F14A 1.378(11) .
B4A F16A 1.379(10) .
B4A F13A 1.379(11) .
B4A F15A 1.379(10) .
B4B F15B 1.377(10) .
B4B F16B 1.378(10) .
B4B F13B 1.379(10) .
B4B F14B 1.379(10) .
B5 F19 1.381(10) .
B5 F18 1.382(10) .
B5 F17 1.386(10) .
B5 F20 1.388(10) .
N11 C11 1.17(2) .
C11 C12 1.47(2) .
C12 H12D 0.9800 .
C12 H12E 0.9800 .
C12 H12F 0.9800 .
B5A F18A 1.385(10) .
B5A F19A 1.385(10) .
B5A F20A 1.385(10) .
B5A F17A 1.387(10) .
N11P C11P 1.18(2) .
C11P C12P 1.47(2) .
C11P F22A 1.76(8) 2_756
C12P F21A 1.18(8) 2_756
C12P H12G 0.9800 .
C12P H12H 0.9800 .
C12P H12I 0.9800 .
B6 F24 1.377(11) .
B6 F22 1.377(10) .
B6 F21 1.378(11) .
B6 F23 1.378(10) .
B6A F23A 1.376(11) .
B6A F22A 1.376(11) .
B6A F24A 1.377(11) .
B6A F21A 1.378(11) .
B7 F25A 1.358(10) .
B7 F27 1.368(10) .
B7 F28 1.375(10) .
B7 F27A 1.380(10) .
B7 F26 1.382(10) .
B7 F28A 1.385(10) .
B7 F26A 1.399(10) .
B7 F25 1.401(10) .
N1 C1 1.173(13) .
C1 C2 1.417(13) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N3 C3A 1.17(2) .
N3 C3 1.183(19) .
C3 C4 1.511(19) .
C4 H4A 0.9800 .
C4 H4AB 0.9800 .
C4 H4AC 0.9800 .
C3A C4A 1.49(2) .
C4A H4AA 0.9800 .
C4A H4AD 0.9800 .
C4A H4AE 0.9800 .
N5 C5 1.158(3) .
C5 C6 1.459(3) .
C6 H6A 0.9799 .
C6 H6AB 0.9800 .
C6 H6AC 0.9800 .
N9 C9 1.224(18) .
C9 C10 1.469(18) .
C10 H10E 0.9800 .
C10 H10G 0.9800 .
C10 H10J 0.9800 .
N13 C13 1.139(17) .
C13 C14 1.472(17) .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
N15 C15 1.170(18) .
C15 C16 1.467(18) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
N15A C15A 1.175(17) .
C15A C16A 1.479(18) .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
N7 C7 1.137(15) .
C7 C8 1.439(16) .
C8 H8A 0.9800 .
C8 H8AB 0.9800 .
C8 H8AC 0.9800 .
O1W H1W 0.960(11) .
O1W H2W 0.958(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N102 H10N O202 0.79(6) 2.29(7) 3.040(9) 159(8) .
N105 H11N O302 0.74(6) 2.07(7) 2.804(10) 172(10) 4_565
N108 H12N O301 0.82(6) 2.09(7) 2.890(9) 167(8) 4_565
N202 H20N O101 0.87(6) 1.90(7) 2.758(11) 170(8) .
N205 H2N O102 0.77(7) 2.11(7) 2.839(10) 158(8) .
N208 H22N O300 0.71(7) 2.04(7) 2.740(10) 171(10) .
N302 H30N O100 0.95(7) 1.91(7) 2.826(10) 159(6) 4_566
N308 H32N O1W 0.75(4) 2.13(5) 2.838(12) 157(4) .
O1W H1W O201 0.960(11) 1.78(5) 2.697(9) 158(11) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C104 N100 C100 C101 -1(3) . .
Zn3 N100 C100 C101 173.6(19) . .
N100 C100 C101 C102 -4(4) . .
C100 C101 C102 C103 3(5) . .
C101 C102 C103 C104 2(4) . .
C100 N100 C104 C103 6(4) . .
Zn3 N100 C104 C103 -169(2) . .
C100 N100 C104 C105 178(2) . .
Zn3 N100 C104 C105 4(3) . .
C102 C103 C104 N100 -6(4) . .
C102 C103 C104 C105 -178(3) . .
N100 C104 C105 N101 1(4) . .
C103 C104 C105 N101 173(3) . .
C104 C105 N101 C106 173(2) . .
C104 C105 N101 Zn3 -4(3) . .
C105 N101 C106 C107 -117(4) . .
Zn3 N101 C106 C107 59(4) . .
C105 N101 C106 C111 56(5) . .
Zn3 N101 C106 C111 -127(4) . .
C111 C106 C107 C108 5(7) . .
N101 C106 C107 C108 179(4) . .
C106 C107 C108 C109 1(7) . .
C107 C108 C109 C110 -2(7) . .
C107 C108 C109 C112 -173(4) . .
C108 C109 C110 C111 -3(6) . .
C112 C109 C110 C111 170(4) . .
C109 C110 C111 C106 8(8) . .
C107 C106 C111 C110 -9(8) . .
N101 C106 C111 C110 177(4) . .
C10E N10A C10A C10B 6(5) . .
Zn3 N10A C10A C10B 171(3) . .
N10A C10A C10B C10C -4(6) . .
C10A C10B C10C C10D 0(6) . .
C10B C10C C10D C10E 3(6) . .
C10A N10A C10E C10D -3(5) . .
Zn3 N10A C10E C10D -170(3) . .
C10A N10A C10E C10F 180(3) . .
Zn3 N10A C10E C10F 12(3) . .
C10C C10D C10E N10A -2(5) . .
C10C C10D C10E C10F 176(3) . .
N10A C10E C10F N10B -3(5) . .
C10D C10E C10F N10B 180(4) . .
C10E C10F N10B C10G -179(3) . .
C10E C10F N10B Zn3 -8(5) . .
C10F N10B C10G C10H -122(6) . .
Zn3 N10B C10G C10H 70(6) . .
C10F N10B C10G C10L 67(8) . .
Zn3 N10B C10G C10L -101(7) . .
C10L C10G C10H C10I -11(10) . .
N10B C10G C10H C10I 177(5) . .
C10G C10H C10I C10J 0(9) . .
C10H C10I C10J C10K 5(10) . .
C10H C10I C10J C112 -175(5) . .
C10I C10J C10K C10L 2(11) . .
C112 C10J C10K C10L -178(8) . .
C10J C10K C10L C10G -13(12) . .
C10H C10G C10L C10K 18(13) . .
N10B C10G C10L C10K -170(6) . .
C10K C10J C112 N102 63(9) . .
C10I C10J C112 N102 -118(5) . .
C10K C10J C112 C113 -58(9) . .
C10I C10J C112 C113 122(5) . .
C110 C109 C112 N102 58(4) . .
C108 C109 C112 N102 -130(4) . .
C110 C109 C112 C113 -68(4) . .
C108 C109 C112 C113 103(4) . .
O100 C114 N102 C112 -3.4(13) . .
C145 C114 N102 C112 173.1(8) . .
C10J C112 N102 C114 76(3) . .
C109 C112 N102 C114 67.2(17) . .
C113 C112 N102 C114 -162.8(9) . .
C119 N103 C115 C116 -8(5) . .
Zn1 N103 C115 C116 177(3) . .
N103 C115 C116 C117 4(6) . .
C115 C116 C117 C118 -2(5) . .
C116 C117 C118 C119 3(5) . .
C115 N103 C119 C118 9(4) . .
Zn1 N103 C119 C118 -175(2) . .
C115 N103 C119 C120 -179(3) . .
Zn1 N103 C119 C120 -3(3) . .
C117 C118 C119 N103 -7(4) . .
C117 C118 C119 C120 -178(3) . .
N103 C119 C120 N104 12(4) . .
C118 C119 C120 N104 -176(3) . .
C119 C120 N104 C121 177(3) . .
C119 C120 N104 Zn1 -15(4) . .
C120 N104 C121 C126 46(4) . .
Zn1 N104 C121 C126 -122.1(16) . .
C120 N104 C121 C122 -125(3) . .
Zn1 N104 C121 C122 67(3) . .
C126 C121 C122 C123 -2.3(19) . .
N104 C121 C122 C123 169.0(17) . .
C121 C122 C123 C124 -0.8(19) . .
C122 C123 C124 C125 2.5(16) . .
C122 C123 C124 C127 -176.7(10) . .
C123 C124 C125 C126 -1.2(17) . .
C127 C124 C125 C126 178.0(10) . .
C122 C121 C126 C125 3.5(18) . .
N104 C121 C126 C125 -168.5(16) . .
C124 C125 C126 C121 -1.8(18) . .
C123 C124 C127 N105 -91.2(11) . .
C125 C124 C127 N105 89.7(11) . .
C123 C124 C127 C128 34.3(13) . .
C125 C124 C127 C128 -144.8(10) . .
O101 C129 N105 C127 8.0(13) . .
C147 C129 N105 C127 -170.5(7) . .
C128 C127 N105 C129 141.7(9) . .
C124 C127 N105 C129 -91.0(11) . .
N11B Zn1A N11A C11A -176(4) . .
C11E Zn1A N11A C11A -163(6) . .
C11F Zn1A N11A C11A -173(4) . .
N21A Zn1A N11A C11A 96(4) . .
N31B Zn1A N11A C11A -55(5) . .
N21B Zn1A N11A C11A 53(6) . .
N11B Zn1A N11A C11E -13(3) . .
C11F Zn1A N11A C11E -10(2) . .
N21A Zn1A N11A C11E -101(2) . .
N31B Zn1A N11A C11E 108(3) . .
N21B Zn1A N11A C11E -144(3) . .
C11E N11A C11A C11B 0(5) . .
Zn1A N11A C11A C11B 161(4) . .
N11A C11A C11B C11C 2(5) . .
C11A C11B C11C C11D 1(6) . .
C11B C11C C11D C11E -5(6) . .
C11A N11A C11E C11D -5(5) . .
Zn1A N11A C11E C11D -174(4) . .
C11A N11A C11E C11F -175(3) . .
Zn1A N11A C11E C11F 15(4) . .
C11A N11A C11E Zn1A 170(3) . .
C11C C11D C11E N11A 7(6) . .
C11C C11D C11E C11F 177(4) . .
C11C C11D C11E Zn1A -11(16) . .
N11A C11E C11F N11B -15(5) . .
C11D C11E C11F N11B 175(4) . .
Zn1A C11E C11F N11B -3(3) . .
N11A C11E C11F Zn1A -12(3) . .
C11D C11E C11F Zn1A 178(4) . .
C11E C11F N11B Zn1A 4(4) . .
N11A Zn1A N11B C11F 6(3) . .
C11E Zn1A N11B C11F -3(2) . .
N21A Zn1A N11B C11F 91(2) . .
N31B Zn1A N11B C11F -122(3) . .
N21B Zn1A N11B C11F 165(2) . .
C134 N106 C130 C131 0.7(15) . .
Zn2 N106 C130 C131 -165.5(9) . .
N106 C130 C131 C132 0.5(18) . .
C130 C131 C132 C133 -1(2) . .
C131 C132 C133 C134 1(2) . .
C130 N106 C134 C133 -1.1(16) . .
Zn2 N106 C134 C133 167.5(10) . .
C130 N106 C134 C135 176.8(9) . .
Zn2 N106 C134 C135 -14.6(12) . .
C132 C133 C134 N106 0.3(19) . .
C132 C133 C134 C135 -177.5(12) . .
N106 C134 C135 N107 4.0(16) . .
C133 C134 C135 N107 -178.1(11) . .
C134 C135 N107 C136 -176.0(9) . .
C134 C135 N107 Zn2 9.0(13) . .
C135 N107 C136 C137 -45.2(14) . .
Zn2 N107 C136 C137 128.9(8) . .
C135 N107 C136 C141 132.3(11) . .
Zn2 N107 C136 C141 -53.5(12) . .
C141 C136 C137 C138 -7.5(14) . .
N107 C136 C137 C138 170.0(8) . .
C136 C137 C138 C139 0.1(13) . .
C137 C138 C139 C140 6.2(13) . .
C137 C138 C139 C142 -168.4(8) . .
C138 C139 C140 C141 -5.5(15) . .
C142 C139 C140 C141 169.4(9) . .
C137 C136 C141 C140 8.3(16) . .
N107 C136 C141 C140 -169.2(9) . .
C139 C140 C141 C136 -1.7(16) . .
C138 C139 C142 N108 -21.1(12) . .
C140 C139 C142 N108 164.3(8) . .
C138 C139 C142 C143 101.5(10) . .
C140 C139 C142 C143 -73.1(11) . .
O102 C144 N108 C142 -5.0(13) . .
C149 C144 N108 C142 174.5(7) . .
C143 C142 N108 C144 153.9(9) . .
C139 C142 N108 C144 -83.2(10) . .
O100 C114 C145 C150 144.2(9) . .
N102 C114 C145 C150 -32.3(11) . .
O100 C114 C145 C146 -35.3(12) . .
N102 C114 C145 C146 148.3(8) . .
C150 C145 C146 C147 -0.8(11) . .
C114 C145 C146 C147 178.7(7) . .
C145 C146 C147 C148 1.1(12) . .
C145 C146 C147 C129 178.8(7) . .
O101 C129 C147 C148 127.7(10) . .
N105 C129 C147 C148 -53.9(12) . .
O101 C129 C147 C146 -49.9(12) . .
N105 C129 C147 C146 128.5(9) . .
C146 C147 C148 C149 -1.4(12) . .
C129 C147 C148 C149 -178.9(8) . .
C147 C148 C149 C150 1.3(12) . .
C147 C148 C149 C144 177.0(8) . .
O102 C144 C149 C150 145.4(8) . .
N108 C144 C149 C150 -34.1(12) . .
O102 C144 C149 C148 -30.1(12) . .
N108 C144 C149 C148 150.4(8) . .
C148 C149 C150 C145 -0.9(11) . .
C144 C149 C150 C145 -176.6(7) . .
C146 C145 C150 C149 0.7(12) . .
C114 C145 C150 C149 -178.7(8) . .
C204 N200 C200 C201 0(2) . .
Zn3 N200 C200 C201 -176.8(14) . .
N200 C200 C201 C202 4(3) . .
C200 C201 C202 C203 -7(3) . .
C201 C202 C203 C204 5(3) . .
C200 N200 C204 C203 -2(2) . .
Zn3 N200 C204 C203 175.4(12) . .
C200 N200 C204 C205 177.6(12) . .
Zn3 N200 C204 C205 -4.9(13) . .
C202 C203 C204 N200 -1(2) . .
C202 C203 C204 C205 179.6(15) . .
N200 C204 C205 N201 1.8(16) . .
C203 C204 C205 N201 -178.6(13) . .
C204 C205 N201 C206 -176.0(9) . .
C204 C205 N201 Zn3 2.3(12) . .
C205 N201 C206 C211 71.3(12) . .
Zn3 N201 C206 C211 -106.8(9) . .
C205 N201 C206 C207 -115.4(11) . .
Zn3 N201 C206 C207 66.5(11) . .
C211 C206 C207 C208 -3.5(14) . .
N201 C206 C207 C208 -176.9(9) . .
C206 C207 C208 C209 3.1(16) . .
C207 C208 C209 C210 -1.0(14) . .
C207 C208 C209 C212 179.3(9) . .
C208 C209 C210 C211 -0.7(13) . .
C212 C209 C210 C211 179.1(8) . .
C207 C206 C211 C210 1.9(13) . .
N201 C206 C211 C210 175.3(8) . .
C209 C210 C211 C206 0.2(13) . .
C210 C209 C212 N202 21.5(11) . .
C208 C209 C212 N202 -158.7(8) . .
C210 C209 C212 C213 -101.1(9) . .
C208 C209 C212 C213 78.7(10) . .
O200 C214 N202 C212 7.3(12) . .
C245 C214 N202 C212 -170.6(7) . .
C213 C212 N202 C214 -172.6(8) . .
C209 C212 N202 C214 64.1(10) . .
C219 N203 C215 C216 -3(3) . .
Zn1 N203 C215 C216 166(2) . .
N203 C215 C216 C217 3(4) . .
C215 C216 C217 C218 -1(4) . .
C216 C217 C218 C219 0(4) . .
C215 N203 C219 C218 2(3) . .
Zn1 N203 C219 C218 -166(2) . .
C215 N203 C219 C220 177(3) . .
Zn1 N203 C219 C220 9(3) . .
C217 C218 C219 N203 0(4) . .
C217 C218 C219 C220 -175(3) . .
N203 C219 C220 N204 -3(4) . .
C218 C219 C220 N204 172(3) . .
C219 C220 N204 C221 -175(3) . .
C220 N204 C221 C222 -124(3) . .
C220 N204 C221 C226 43(4) . .
N204 C221 C222 C223 167(3) . .
C226 C221 C222 C223 0.0 . .
C221 C222 C223 C224 0.0 . .
C222 C223 C224 C225 0.0 . .
C222 C223 C224 C227 178(2) . .
C223 C224 C225 C226 0.0 . .
C227 C224 C225 C226 -178.5(19) . .
C224 C225 C226 C221 0.0 . .
N204 C221 C226 C225 -167(3) . .
C222 C221 C226 C225 0.0 . .
C223 C224 C227 N205 -131.7(15) . .
C225 C224 C227 N205 46.7(18) . .
C223 C224 C227 C228 101.0(16) . .
C225 C224 C227 C228 -80.6(14) . .
O201 C229 N205 C227 0.7(13) . .
C247 C229 N205 C227 177.4(8) . .
C228 C227 N205 C229 -170.7(9) . .
C224 C227 N205 C229 60.7(15) . .
C21E N21A C21A C21B 4(4) . .
Zn1A N21A C21A C21B -179(2) . .
N21A C21A C21B C21C 0(4) . .
C21A C21B C21C C21D -6(5) . .
C21B C21C C21D C21E 8(5) . .
C21A N21A C21E C21D -2(4) . .
Zn1A N21A C21E C21D -179(3) . .
C21A N21A C21E C21F -178(3) . .
Zn1A N21A C21E C21F 5(3) . .
C21C C21D C21E N21A -4(5) . .
C21C C21D C21E C21F 172(4) . .
N21A C21E C21F N21B -4(5) . .
C21D C21E C21F N21B -180(4) . .
C21E C21F N21B C21G 178(3) . .
C21E C21F N21B Zn1A 1(5) . .
C21F N21B C21G C21H 86(4) . .
Zn1A N21B C21G C21H -98(4) . .
C21F N21B C21G C21L -108(3) . .
Zn1A N21B C21G C21L 68(4) . .
C21L C21G C21H C21I 0.0 . .
N21B C21G C21H C21I 168(2) . .
C21G C21H C21I C21J 0.0 . .
C21H C21I C21J C21K 0.0 . .
C21I C21J C21K C21L 0.0 . .
C21J C21K C21L C21G 0.0 . .
C21H C21G C21L C21K 0.0 . .
N21B C21G C21L C21K -165(3) . .
C234 N206 C230 C231 -1.1(13) . .
Zn2 N206 C230 C231 174.0(7) . .
N206 C230 C231 C232 1.0(15) . .
C230 C231 C232 C233 -1.6(16) . .
C231 C232 C233 C234 2.2(16) . .
C230 N206 C234 C233 1.8(13) . .
Zn2 N206 C234 C233 -173.9(8) . .
C230 N206 C234 C235 180.0(7) . .
Zn2 N206 C234 C235 4.3(10) . .
C232 C233 C234 N206 -2.4(16) . .
C232 C233 C234 C235 179.5(9) . .
N206 C234 C235 N207 6.9(13) . .
C233 C234 C235 N207 -174.9(9) . .
C234 C235 N207 C236 -176.2(8) . .
C234 C235 N207 Zn2 -13.6(10) . .
C235 N207 C236 C241 -116.9(10) . .
Zn2 N207 C236 C241 83.4(10) . .
C235 N207 C236 C237 65.7(13) . .
Zn2 N207 C236 C237 -94.0(11) . .
C241 C236 C237 C238 -2.5(17) . .
N207 C236 C237 C238 174.9(10) . .
C236 C237 C238 C239 0.9(17) . .
C237 C238 C239 C240 2.6(16) . .
C237 C238 C239 C242 -179.0(10) . .
C238 C239 C240 C241 -4.5(14) . .
C242 C239 C240 C241 177.2(9) . .
C237 C236 C241 C240 0.6(15) . .
N207 C236 C241 C240 -176.9(9) . .
C239 C240 C241 C236 3.0(15) . .
C240 C239 C242 N208 -2.4(12) . .
C238 C239 C242 N208 179.4(9) . .
C240 C239 C242 C243 120.8(9) . .
C238 C239 C242 C243 -57.4(11) . .
O202 C244 N208 C242 -12.3(12) . .
C249 C244 N208 C242 167.3(7) . .
C243 C242 N208 C244 159.5(8) . .
C239 C242 N208 C244 -76.5(10) . .
O200 C214 C245 C246 124.0(9) . .
N202 C214 C245 C246 -58.1(10) . .
O200 C214 C245 C250 -51.4(11) . .
N202 C214 C245 C250 126.5(8) . .
C250 C245 C246 C247 -2.2(12) . .
C214 C245 C246 C247 -177.6(8) . .
C245 C246 C247 C248 -2.9(12) . .
C245 C246 C247 C229 168.7(8) . .
O201 C229 C247 C246 -30.1(12) . .
N205 C229 C247 C246 153.1(8) . .
O201 C229 C247 C248 141.2(9) . .
N205 C229 C247 C248 -35.6(12) . .
C246 C247 C248 C249 4.4(12) . .
C229 C247 C248 C249 -167.0(8) . .
C247 C248 C249 C250 -0.9(11) . .
C247 C248 C249 C244 175.2(7) . .
O202 C244 C249 C250 -125.0(9) . .
N208 C244 C249 C250 55.4(10) . .
O202 C244 C249 C248 59.1(10) . .
N208 C244 C249 C248 -120.5(8) . .
C248 C249 C250 C245 -4.3(11) . .
C244 C249 C250 C245 179.9(8) . .
C246 C245 C250 C249 5.9(11) . .
C214 C245 C250 C249 -178.5(7) . .
C304 N300 C300 C301 3.7(18) . .
Zn3 N300 C300 C301 177.7(10) . .
N300 C300 C301 C302 1(2) . .
C300 C301 C302 C303 -7(3) . .
C301 C302 C303 C304 8(3) . .
C300 N300 C304 C303 -2.5(19) . .
Zn3 N300 C304 C303 -177.3(11) . .
C300 N300 C304 C305 178.5(11) . .
Zn3 N300 C304 C305 3.7(14) . .
C302 C303 C304 N300 -4(2) . .
C302 C303 C304 C305 175.4(16) . .
N300 C304 C305 N301 -11.2(18) . .
C303 C304 C305 N301 169.8(13) . .
C304 C305 N301 C30G -172.0(15) . .
C304 C305 N301 C306 169.2(19) . .
C304 C305 N301 Zn3 12.2(15) . .
C305 N301 C306 C311 -75(4) . .
Zn3 N301 C306 C311 82(3) . .
C305 N301 C306 C307 98(3) . .
Zn3 N301 C306 C307 -106(3) . .
C311 C306 C307 C308 -3(5) . .
N301 C306 C307 C308 -176(3) . .
C306 C307 C308 C309 5(5) . .
C307 C308 C309 C310 -3(5) . .
C307 C308 C309 C312 175(3) . .
C308 C309 C310 C311 0(5) . .
C312 C309 C310 C311 -178(3) . .
C307 C306 C311 C310 0(5) . .
N301 C306 C311 C310 172(2) . .
C309 C310 C311 C306 2(5) . .
C305 N301 C30G C30H -63(2) . .
Zn3 N301 C30G C30H 111.5(19) . .
C305 N301 C30G C30L 131.7(18) . .
Zn3 N301 C30G C30L -54(3) . .
N301 C30G C30H C30I -165(2) . .
C30L C30G C30H C30I 0.0 . .
C30G C30H C30I C30J 0.0 . .
C30H C30I C30J C30K 0.0 . .
C30H C30I C30J C312 174(2) . .
C30I C30J C30K C30L 0.0 . .
C312 C30J C30K C30L -175(2) . .
C30J C30K C30L C30G 0.0 . .
N301 C30G C30L C30K 165(2) . .
C30H C30G C30L C30K 0.0 . .
C310 C309 C312 N302 165(3) . .
C308 C309 C312 N302 -13(4) . .
C310 C309 C312 C313 38(5) . .
C308 C309 C312 C313 -141(3) . .
C30I C30J C312 N302 134.8(18) . .
C30K C30J C312 N302 -50.7(18) . .
C30I C30J C312 C313 15(2) . .
C30K C30J C312 C313 -170.2(14) . .
O300 C314 N302 C312 -4.7(13) . .
C345 C314 N302 C312 175.1(8) . .
C309 C312 N302 C314 95.7(19) . .
C313 C312 N302 C314 -133.2(9) . .
C30J C312 N302 C314 102.8(15) . .
C319 N303 C315 C316 -2(3) . .
Zn1 N303 C315 C316 171(2) . .
N303 C315 C316 C317 3(4) . .
C315 C316 C317 C318 4(4) . .
C316 C317 C318 C319 -9(4) . .
C315 N303 C319 C318 -4(4) . .
Zn1 N303 C319 C318 -178(2) . .
C315 N303 C319 C320 -180(2) . .
Zn1 N303 C319 C320 6(3) . .
C317 C318 C319 N303 10(4) . .
C317 C318 C319 C320 -175(2) . .
N303 C319 C320 N304 -9(3) . .
C318 C319 C320 N304 175(2) . .
C319 C320 N304 C321 -172.2(18) . .
C319 C320 N304 Zn1 7(3) . .
C320 N304 C321 C326 -84(2) . .
Zn1 N304 C321 C326 96(2) . .
C320 N304 C321 C322 97(2) . .
Zn1 N304 C321 C322 -82(2) . .
C326 C321 C322 C323 1.4(18) . .
N304 C321 C322 C323 -179.9(12) . .
C321 C322 C323 C324 -2.1(18) . .
C322 C323 C324 C325 0.8(17) . .
C322 C323 C324 C327 -177.4(10) . .
C323 C324 C325 C326 1.2(16) . .
C327 C324 C325 C326 179.4(10) . .
N304 C321 C326 C325 -178.3(11) . .
C322 C321 C326 C325 0.6(18) . .
C324 C325 C326 C321 -1.9(18) . .
C323 C324 C327 N305 -29.4(12) . .
C325 C324 C327 N305 152.4(9) . .
C323 C324 C327 C328 90.5(11) . .
C325 C324 C327 C328 -87.6(11) . .
O301 C329 N305 C327 -3.4(14) . .
C347 C329 N305 C327 171.8(8) . .
C324 C327 N305 C329 -63.9(11) . .
C328 C327 N305 C329 173.8(9) . .
C31E N31A C31A C31B 6(5) . .
N31A C31A C31B C31C -2(5) . .
C31A C31B C31C C31D -5(5) . .
C31B C31C C31D C31E 7(6) . .
C31A N31A C31E C31D -4(5) . .
C31A N31A C31E C31F 172(3) . .
C31C C31D C31E N31A -3(6) . .
C31C C31D C31E C31F -178(4) . .
N31A C31E C31F N31B -8(5) . .
C31D C31E C31F N31B 167(4) . .
C31E C31F N31B Zn1A 44(5) . .
C334 N306 C330 C331 -1.6(16) . .
Zn2 N306 C330 C331 179.2(10) . .
N306 C330 C331 C332 5(2) . .
C330 C331 C332 C333 -7(3) . .
C331 C332 C333 C334 5(3) . .
C330 N306 C334 C333 -0.3(16) . .
Zn2 N306 C334 C333 179.1(10) . .
C330 N306 C334 C335 179.8(9) . .
Zn2 N306 C334 C335 -0.8(11) . .
C332 C333 C334 N306 -1(2) . .
C332 C333 C334 C335 178.5(13) . .
N306 C334 C335 N307 4.0(15) . .
C333 C334 C335 N307 -175.9(11) . .
C334 C335 N307 C336 -177.1(9) . .
C334 C335 N307 Zn2 -4.9(12) . .
C335 N307 C336 C341 100.7(12) . .
Zn2 N307 C336 C341 -70.6(11) . .
C335 N307 C336 C337 -82.7(13) . .
Zn2 N307 C336 C337 106.0(11) . .
C341 C336 C337 C338 -5.2(19) . .
N307 C336 C337 C338 178.1(11) . .
C336 C337 C338 C339 3(2) . .
C337 C338 C339 C340 2(2) . .
C337 C338 C339 C342 179.1(13) . .
C338 C339 C340 C341 -5.2(18) . .
C342 C339 C340 C341 177.5(11) . .
C337 C336 C341 C340 2.1(18) . .
N307 C336 C341 C340 178.8(10) . .
C339 C340 C341 C336 3.4(18) . .
C338 C339 C342 C343 97.6(17) . .
C340 C339 C342 C343 -85.3(18) . .
C338 C339 C342 N308 -42.3(17) . .
C340 C339 C342 N308 134.8(11) . .
O302 C344 N308 C342 5.4(12) . .
C349 C344 N308 C342 -170.6(8) . .
C343 C342 N308 C344 152.7(13) . .
C339 C342 N308 C344 -66.6(13) . .
O300 C314 C345 C350 49.6(12) . .
N302 C314 C345 C350 -130.2(9) . .
O300 C314 C345 C346 -131.7(9) . .
N302 C314 C345 C346 48.5(11) . .
C350 C345 C346 C347 -1.5(12) . .
C314 C345 C346 C347 179.9(8) . .
C345 C346 C347 C348 2.6(12) . .
C345 C346 C347 C329 -179.8(8) . .
O301 C329 C347 C348 45.2(12) . .
N305 C329 C347 C348 -130.1(8) . .
O301 C329 C347 C346 -132.6(9) . .
N305 C329 C347 C346 52.1(12) . .
C346 C347 C348 C349 -1.7(12) . .
C329 C347 C348 C349 -179.4(7) . .
C347 C348 C349 C350 -0.3(12) . .
C347 C348 C349 C344 173.7(8) . .
O302 C344 C349 C350 14.2(12) . .
N308 C344 C349 C350 -169.7(8) . .
O302 C344 C349 C348 -159.6(8) . .
N308 C344 C349 C348 16.4(12) . .
C346 C345 C350 C349 -0.5(13) . .
C314 C345 C350 C349 178.2(8) . .
C348 C349 C350 C345 1.4(12) . .
C344 C349 C350 C345 -172.8(8) . .
C81 O80 C80 C82 -170(2) . .
C80 O80 C81 C83 -72(4) . .
N11P C11P C12P F21A 69(65) . 2_756
F22A C11P C12P F21A -128(37) 2_756 2_756
F23A B6A F21A C12P -156(6) . 2_746
F22A B6A F21A C12P -37(6) . 2_746
F24A B6A F21A C12P 83(6) . 2_746
F23A B6A F22A C12P 151(5) . 2_746
F24A B6A F22A C12P -88(5) . 2_746
F21A B6A F22A C12P 31(5) . 2_746
C12P B6A F22A C11P 21(7) 2_746 2_746
F23A B6A F22A C11P 172(4) . 2_746
F24A B6A F22A C11P -67(4) . 2_746
F21A B6A F22A C11P 52(5) . 2_746
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 0.149 0.008 0.120 103 27 ' '
2 0.973 0.180 0.155 146 41 ' '
3 0.552 0.571 0.237 178 50 ' '
4 0.447 0.071 0.263 177 50 ' '
5 0.026 0.679 0.345 148 42 ' '
6 0.850 0.507 0.380 101 26 ' '
7 0.149 0.492 0.620 103 27 ' '
8 0.973 0.320 0.655 146 41 ' '
9 0.552 0.929 0.737 178 50 ' '
10 0.447 0.429 0.763 178 50 ' '
11 0.026 0.821 0.845 147 42 ' '
12 0.850 0.993 0.880 101 26 ' '
