#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:40:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022547.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_7022547
loop_
_publ_author_name
'Crane, Angela K.'
'Patrick, Brian O.'
'MacLachlan, Mark J.'
_publ_section_title
;
 New metal-organic frameworks from triptycene: structural diversity from
 bulky bridges.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8026
_journal_page_last               8033
_journal_paper_doi               10.1039/c3dt00079f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C168 H166 N12 O44 Zn8'
_chemical_formula_weight         3580.08
_chemical_name_common            TMOF-1
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                109.978(7)
_cell_angle_beta                 109.835(7)
_cell_angle_gamma                104.489(7)
_cell_formula_units_Z            2
_cell_length_a                   21.898(3)
_cell_length_b                   22.149(3)
_cell_length_c                   24.663(3)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.17
_cell_volume                     9626(3)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.841
_diffrn_reflns_theta_min         1.761
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          2.05
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2371
_refine_ls_number_reflns         57091
_refine_ls_number_restraints     4340
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1173P)²]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33380
_reflns_number_total             57091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mm109squeeze
_cod_original_cell_volume        9626(2)
_cod_database_code               7022547
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.2087(3) 0.7168(3) 0.3946(2) 0.0826(19) Uani 1 1 d . U . . .
H1 H 0.2100 0.6756 0.3668 0.099 Uiso 1 1 calc R U . . .
C2 C 0.2214(4) 0.7303(4) 0.4579(3) 0.106(3) Uani 1 1 d . U . . .
H2 H 0.2305 0.6975 0.4725 0.127 Uiso 1 1 calc R U . . .
C3 C 0.2210(4) 0.7898(4) 0.4995(2) 0.100(2) Uani 1 1 d . U . . .
H3 H 0.2311 0.7983 0.5427 0.120 Uiso 1 1 calc R U . . .
C4 C 0.2058(3) 0.8379(3) 0.4784(2) 0.0713(16) Uani 1 1 d . U . . .
H4 H 0.2046 0.8787 0.5069 0.086 Uiso 1 1 calc R U . . .
C5 C 0.1923(2) 0.8254(2) 0.41470(18) 0.0526(11) Uani 1 1 d . U . . .
C6 C 0.1941(2) 0.7645(2) 0.37278(19) 0.0575(13) Uani 1 1 d . U . . .
C7 C 0.1796(2) 0.7600(2) 0.30673(18) 0.0496(11) Uani 1 1 d . U . . .
H7 H 0.1809 0.7168 0.2771 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1744(2) 0.8705(2) 0.38346(18) 0.0472(10) Uani 1 1 d . U . . .
H8 H 0.1729 0.9136 0.4131 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2318(2) 0.8274(2) 0.3175(2) 0.0587(13) Uani 1 1 d . U . . .
C10 C 0.2775(3) 0.8338(3) 0.2903(3) 0.0702(15) Uani 1 1 d . U . . .
H10 H 0.2784 0.7928 0.2618 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3211(3) 0.8991(3) 0.3045(3) 0.0876(18) Uani 1 1 d . U . . .
H11 H 0.3521 0.9037 0.2856 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3200(3) 0.9593(4) 0.3472(4) 0.096(2) Uani 1 1 d . U . . .
H12 H 0.3516 1.0048 0.3584 0.115 Uiso 1 1 calc R U . . .
C13 C 0.2722(3) 0.9528(3) 0.3739(3) 0.0756(16) Uani 1 1 d . U . . .
H13 H 0.2702 0.9936 0.4017 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2293(2) 0.8876(2) 0.3590(2) 0.0553(12) Uani 1 1 d . U . . .
C15 C 0.10757(18) 0.76277(19) 0.27997(15) 0.0366(8) Uani 1 1 d . U . . .
C16 C 0.10403(19) 0.82206(18) 0.32167(16) 0.0359(8) Uani 1 1 d . U . . .
C17 C 0.04313(18) 0.83413(17) 0.30478(15) 0.0330(7) Uani 1 1 d . U . . .
C18 C -0.01487(18) 0.78606(18) 0.24455(16) 0.0356(7) Uani 1 1 d . U . . .
H18 H -0.0570 0.7939 0.2314 0.043 Uiso 1 1 calc R U . . .
C19 C -0.01265(19) 0.72741(18) 0.20355(16) 0.0361(8) Uani 1 1 d . U . . .
H19 H -0.0537 0.6947 0.1630 0.043 Uiso 1 1 calc R U . . .
C20 C 0.04894(17) 0.71493(17) 0.22031(15) 0.0317(7) Uani 1 1 d . U . . .
C21 C 0.04821(18) 0.65193(17) 0.17102(15) 0.0321(7) Uani 1 1 d . U . . .
C22 C 0.03471(18) 0.89405(17) 0.34741(15) 0.0314(7) Uani 1 1 d . U . . .
C23 C 0.2777(2) 1.22316(19) 0.65858(18) 0.0394(8) Uani 1 1 d . U . . .
C24 C 0.3007(2) 1.1779(2) 0.67720(19) 0.0447(9) Uani 1 1 d . U . . .
H24 H 0.2676 1.1321 0.6638 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3722(2) 1.1995(2) 0.7154(2) 0.0536(11) Uani 1 1 d . U . . .
H25 H 0.3887 1.1689 0.7293 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4207(2) 1.2659(3) 0.7338(2) 0.0595(12) Uani 1 1 d . U . . .
H26 H 0.4702 1.2803 0.7595 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3968(2) 1.3109(2) 0.7149(2) 0.0531(10) Uani 1 1 d . U . . .
H27 H 0.4298 1.3565 0.7278 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3253(2) 1.28965(19) 0.67731(19) 0.0417(8) Uani 1 1 d . U . . .
C29 C 0.20156(19) 1.20835(18) 0.61584(18) 0.0379(8) Uani 1 1 d . U . . .
H29 H 0.1667 1.1602 0.6018 0.046 Uiso 1 1 calc R U . . .
C30 C 0.28999(19) 1.33186(19) 0.65143(18) 0.0403(8) Uani 1 1 d . U . . .
H30 H 0.3251 1.3802 0.6662 0.048 Uiso 1 1 calc R U . . .
C31 C 0.18602(19) 1.26693(19) 0.65467(17) 0.0391(8) Uani 1 1 d . U . . .
C32 C 0.23339(19) 1.33371(19) 0.67284(18) 0.0414(8) Uani 1 1 d . U . . .
C33 C 0.2240(2) 1.3927(2) 0.70592(19) 0.0467(9) Uani 1 1 d . U . . .
H33 H 0.2558 1.4385 0.7180 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1681(3) 1.3846(2) 0.7212(2) 0.0562(11) Uani 1 1 d . U . . .
H34 H 0.1611 1.4250 0.7427 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1223(2) 1.3188(2) 0.7056(2) 0.0527(10) Uani 1 1 d . U . . .
H35 H 0.0854 1.3139 0.7180 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1310(2) 1.2592(2) 0.67137(18) 0.0436(9) Uani 1 1 d . U . . .
H36 H 0.0993 1.2135 0.6596 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2025(2) 1.22009(18) 0.55778(18) 0.0392(8) Uani 1 1 d . U . . .
C38 C 0.2521(2) 1.28715(18) 0.57765(18) 0.0398(8) Uani 1 1 d . U . . .
C39 C 0.2596(2) 1.3085(2) 0.5322(2) 0.0473(9) Uani 1 1 d . U . . .
C40 C 0.2165(3) 1.2613(2) 0.4666(2) 0.0577(12) Uani 1 1 d . U . . .
H40 H 0.2210 1.2748 0.4350 0.069 Uiso 1 1 calc R U . . .
C41 C 0.1672(3) 1.1954(2) 0.4463(2) 0.0535(11) Uani 1 1 d . U . . .
H41 H 0.1376 1.1642 0.4010 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1607(2) 1.17414(18) 0.49196(17) 0.0386(8) Uani 1 1 d . U . . .
C43 C 0.10573(19) 1.10204(18) 0.46641(16) 0.0356(7) Uani 1 1 d . U . . .
C44 C 0.3129(3) 1.3786(2) 0.5496(2) 0.0494(10) Uani 1 1 d . U . . .
C45 C -0.2094(2) 1.15718(19) 0.33178(17) 0.0429(9) Uani 1 1 d . U . . .
C46 C -0.1480(3) 1.2123(2) 0.3842(2) 0.0593(12) Uani 1 1 d . U . . .
H46 H -0.1172 1.2051 0.4169 0.071 Uiso 1 1 calc R U . . .
C47 C -0.1325(3) 1.2780(2) 0.3878(2) 0.0817(18) Uani 1 1 d . U . . .
H47 H -0.0913 1.3171 0.4246 0.098 Uiso 1 1 calc R U . . .
C48 C -0.1751(4) 1.2889(2) 0.3394(3) 0.0846(19) Uani 1 1 d . U . . .
H48 H -0.1629 1.3349 0.3430 0.101 Uiso 1 1 calc R U . . .
C49 C -0.2345(3) 1.2338(2) 0.2867(2) 0.0583(12) Uani 1 1 d . U . . .
H49 H -0.2633 1.2407 0.2527 0.070 Uiso 1 1 calc R U . . .
C50 C -0.2525(2) 1.16805(19) 0.28310(17) 0.0423(9) Uani 1 1 d . U . . .
C51 C -0.2353(2) 1.08139(18) 0.31953(15) 0.0381(8) Uani 1 1 d . U . . .
H51 H -0.2034 1.0746 0.3549 0.046 Uiso 1 1 calc R U . . .
C52 C -0.31554(19) 1.10082(18) 0.22872(16) 0.0357(8) Uani 1 1 d . U . . .
H52 H -0.3476 1.1081 0.1938 0.043 Uiso 1 1 calc R U . . .
C53 C -0.3103(2) 1.06094(18) 0.31113(16) 0.0394(8) Uani 1 1 d . U . . .
C54 C -0.3361(3) 1.0362(2) 0.34727(19) 0.0511(10) Uani 1 1 d . U . . .
H54 H -0.3062 1.0290 0.3804 0.061 Uiso 1 1 calc R U . . .
C55 C -0.4070(3) 1.0221(3) 0.3340(2) 0.0648(13) Uani 1 1 d . U . . .
H55 H -0.4256 1.0054 0.3582 0.078 Uiso 1 1 calc R U . . .
C56 C -0.4493(3) 1.0327(3) 0.2858(2) 0.0689(14) Uani 1 1 d . U . . .
H56 H -0.4972 1.0238 0.2773 0.083 Uiso 1 1 calc R U . . .
C57 C -0.4231(2) 1.0564(2) 0.2484(2) 0.0526(10) Uani 1 1 d . U . . .
H57 H -0.4535 1.0619 0.2141 0.063 Uiso 1 1 calc R U . . .
C58 C -0.3532(2) 1.0714(2) 0.26226(17) 0.0401(8) Uani 1 1 d . U . . .
C59 C -0.23992(18) 1.03989(17) 0.25303(15) 0.0333(7) Uani 1 1 d . U . . .
C60 C -0.28294(18) 1.05080(17) 0.20370(15) 0.0314(7) Uani 1 1 d . U . . .
C61 C -0.29082(17) 1.01844(16) 0.14056(15) 0.0286(6) Uani 1 1 d . U . . .
C62 C -0.25524(17) 0.97478(18) 0.12769(16) 0.0328(7) Uani 1 1 d . U . . .
H62 H -0.2620 0.9508 0.0846 0.039 Uiso 1 1 calc R U . . .
C63 C -0.21109(19) 0.96641(19) 0.17640(16) 0.0370(8) Uani 1 1 d . U . . .
H63 H -0.1849 0.9393 0.1676 0.044 Uiso 1 1 calc R U . . .
C64 C -0.20416(18) 0.99795(17) 0.23999(15) 0.0330(7) Uani 1 1 d . U . . .
C65 C -0.1573(2) 0.98646(18) 0.29198(16) 0.0381(8) Uani 1 1 d . U . . .
C66 C -0.33649(16) 1.02778(16) 0.08650(14) 0.0270(6) Uani 1 1 d . U . . .
C67 C -0.42337(18) 0.34431(19) -0.07097(16) 0.0337(7) Uani 1 1 d . U . . .
C68 C -0.4743(2) 0.3612(2) -0.05576(17) 0.0418(8) Uani 1 1 d . U . . .
H68 H -0.5068 0.3295 -0.0501 0.050 Uiso 1 1 calc R U . . .
C69 C -0.4770(2) 0.4255(2) -0.04891(18) 0.0480(10) Uani 1 1 d . U . . .
H69 H -0.5115 0.4378 -0.0383 0.058 Uiso 1 1 calc R U . . .
C70 C -0.4302(2) 0.4711(2) -0.05735(17) 0.0462(10) Uani 1 1 d . U . . .
H70 H -0.4327 0.5148 -0.0521 0.055 Uiso 1 1 calc R U . . .
C71 C -0.3790(2) 0.45475(19) -0.07355(16) 0.0380(8) Uani 1 1 d . U . . .
H71 H -0.3470 0.4868 -0.0793 0.046 Uiso 1 1 calc R U . . .
C72 C -0.37601(17) 0.39050(17) -0.08100(15) 0.0312(7) Uani 1 1 d . U . . .
C73 C -0.41161(16) 0.27756(18) -0.08100(16) 0.0330(7) Uani 1 1 d . U . . .
H73 H -0.4449 0.2439 -0.0745 0.040 Uiso 1 1 calc R U . . .
C74 C -0.32592(17) 0.36291(17) -0.10032(15) 0.0306(7) Uani 1 1 d . U . . .
H74 H -0.2925 0.3964 -0.1068 0.037 Uiso 1 1 calc R U . . .
C75 C -0.41819(17) 0.24595(17) -0.14959(16) 0.0324(7) Uani 1 1 d . U . . .
C76 C -0.37252(17) 0.29201(18) -0.16040(16) 0.0327(7) Uani 1 1 d . U . . .
C77 C -0.3714(2) 0.2722(2) -0.22044(18) 0.0432(9) Uani 1 1 d . U . . .
H77 H -0.3390 0.3039 -0.2262 0.052 Uiso 1 1 calc R U . . .
C78 C -0.4183(2) 0.2063(2) -0.27031(19) 0.0519(10) Uani 1 1 d . U . . .
H78 H -0.4196 0.1919 -0.3118 0.062 Uiso 1 1 calc R U . . .
C79 C -0.4639(2) 0.1602(2) -0.2603(2) 0.0534(11) Uani 1 1 d . U . . .
H79 H -0.4961 0.1143 -0.2953 0.064 Uiso 1 1 calc R U . . .
C80 C -0.46357(19) 0.1800(2) -0.19920(18) 0.0437(9) Uani 1 1 d . U . . .
H80 H -0.4946 0.1476 -0.1929 0.052 Uiso 1 1 calc R U . . .
C81 C -0.30586(17) 0.28151(17) 0.01271(16) 0.0316(7) Uani 1 1 d . U . . .
C82 C -0.33349(16) 0.30149(16) -0.03491(15) 0.0285(6) Uani 1 1 d . U . . .
C83 C -0.28781(16) 0.34568(16) -0.04697(15) 0.0279(6) Uani 1 1 d . U . . .
C84 C -0.21555(16) 0.37088(17) -0.01180(15) 0.0292(6) Uani 1 1 d . U . . .
C85 C -0.18731(18) 0.35324(18) 0.03731(17) 0.0359(7) Uani 1 1 d . U . . .
H85 H -0.1371 0.3721 0.0632 0.043 Uiso 1 1 calc R U . . .
C86 C -0.23261(18) 0.30798(19) 0.04845(17) 0.0381(8) Uani 1 1 d . U . . .
H86 H -0.2128 0.2951 0.0812 0.046 Uiso 1 1 calc R U . . .
C87 C -0.35045(19) 0.23256(17) 0.02777(16) 0.0351(7) Uani 1 1 d . U . . .
C88 C -0.16581(17) 0.41307(16) -0.02784(16) 0.0288(6) Uani 1 1 d . U . . .
C89 C 0.40035(18) 1.56325(16) 0.76709(15) 0.0323(7) Uani 1 1 d . U . . .
C90 C 0.4259(2) 1.51347(17) 0.77208(16) 0.0369(8) Uani 1 1 d . U . . .
H90 H 0.4257 1.4800 0.7356 0.044 Uiso 1 1 calc R U . . .
C91 C 0.4520(2) 1.51348(19) 0.83234(17) 0.0405(8) Uani 1 1 d . U . . .
H91 H 0.4679 1.4783 0.8361 0.049 Uiso 1 1 calc R U . . .
C92 C 0.4550(2) 1.5634(2) 0.88641(17) 0.0413(8) Uani 1 1 d . U . . .
H92 H 0.4743 1.5631 0.9271 0.050 Uiso 1 1 calc R U . . .
C93 C 0.42992(19) 1.61440(18) 0.88182(17) 0.0360(7) Uani 1 1 d . U . . .
H93 H 0.4315 1.6488 0.9188 0.043 Uiso 1 1 calc R U . . .
C94 C -0.59744(18) 0.61365(16) -0.17815(16) 0.0311(7) Uani 1 1 d . U . . .
C95 C 0.36736(19) 1.57052(16) 0.70579(15) 0.0334(7) Uani 1 1 d . U . . .
H95 H 0.3647 1.5338 0.6666 0.040 Uiso 1 1 calc R U . . .
C96 C -0.62933(18) 0.66390(18) -0.19317(17) 0.0329(7) Uani 1 1 d . U . . .
H96 H -0.6279 0.6999 -0.1544 0.039 Uiso 1 1 calc R U . . .
C97 C 0.2947(2) 1.56712(19) 0.6983(2) 0.0453(9) Uani 1 1 d . U . . .
C98 C 0.2309(2) 1.5189(2) 0.6445(2) 0.0645(14) Uani 1 1 d . U . . .
H98 H 0.2292 1.4857 0.6067 0.077 Uiso 1 1 calc R U . . .
C99 C 0.1686(3) 1.5205(4) 0.6473(4) 0.096(2) Uani 1 1 d . U . . .
H99 H 0.1237 1.4875 0.6107 0.116 Uiso 1 1 calc R U . . .
C100 C 0.1703(3) 1.5686(4) 0.7020(4) 0.093(2) Uani 1 1 d . U . . .
H100 H 0.1270 1.5677 0.7029 0.112 Uiso 1 1 calc R U . . .
C101 C 0.2350(2) 1.6178(3) 0.7550(3) 0.0680(15) Uani 1 1 d . U . . .
H101 H 0.2371 1.6520 0.7924 0.082 Uiso 1 1 calc R U . . .
C102 C -0.7032(2) 0.6162(2) -0.2476(2) 0.0440(9) Uani 1 1 d . U . . .
C103 C 0.41122(17) 1.64508(15) 0.72232(14) 0.0283(6) Uani 1 1 d . U . . .
C104 C -0.58681(17) 0.69642(15) -0.22269(15) 0.0285(6) Uani 1 1 d . U . . .
C105 C -0.54671(18) 0.76647(15) -0.20011(14) 0.0282(6) Uani 1 1 d . U . . .
C106 C -0.50563(18) 0.78541(16) -0.22939(15) 0.0316(7) Uani 1 1 d . U . . .
H106 H -0.4765 0.8339 -0.2123 0.038 Uiso 1 1 calc R U . . .
C107 C -0.50599(18) 0.73583(16) -0.28245(15) 0.0320(7) Uani 1 1 d . U . . .
H107 H -0.4773 0.7499 -0.3012 0.038 Uiso 1 1 calc R U . . .
C108 C 0.45052(17) 1.66469(15) 0.69224(14) 0.0287(6) Uani 1 1 d . U . . .
C109 C 0.44950(19) 1.61290(16) 0.63259(15) 0.0319(7) Uani 1 1 d . U . . .
C110 C -0.54614(18) 0.82445(16) -0.14486(15) 0.0296(7) Uani 1 1 d . U . . .
C111 C 0.2839(2) 0.35748(19) 0.14756(17) 0.0421(9) Uani 1 1 d . U . . .
C112 C 0.3094(2) 0.3586(2) 0.10291(19) 0.0505(10) Uani 1 1 d . U . . .
H112 H 0.2854 0.3676 0.0685 0.061 Uiso 1 1 calc R U . . .
C113 C 0.3698(3) 0.3466(2) 0.1093(2) 0.0619(13) Uani 1 1 d . U . . .
H113 H 0.3876 0.3471 0.0792 0.074 Uiso 1 1 calc R U . . .
C114 C 0.4040(2) 0.3340(3) 0.1595(2) 0.0669(14) Uani 1 1 d . U . . .
H114 H 0.4457 0.3261 0.1640 0.080 Uiso 1 1 calc R U . . .
C115 C 0.3785(2) 0.3326(2) 0.2048(2) 0.0525(11) Uani 1 1 d . U . . .
H115 H 0.4027 0.3235 0.2391 0.063 Uiso 1 1 calc R U . . .
C116 C 0.3182(2) 0.34454(19) 0.19871(17) 0.0407(8) Uani 1 1 d . U . . .
C117 C 0.2185(2) 0.36989(19) 0.14888(16) 0.0395(8) Uani 1 1 d . U . . .
H117 H 0.1929 0.3791 0.1125 0.047 Uiso 1 1 calc R U . . .
C118 C 0.2819(2) 0.34479(19) 0.24227(18) 0.0410(8) Uani 1 1 d . U . . .
H118 H 0.3068 0.3347 0.2782 0.049 Uiso 1 1 calc R U . . .
C119 C 0.1723(2) 0.3065(2) 0.1476(2) 0.0469(9) Uani 1 1 d . U . . .
C120 C 0.2058(2) 0.2923(2) 0.1982(2) 0.0482(10) Uani 1 1 d . U . . .
C121 C 0.1694(3) 0.2353(2) 0.2030(3) 0.0630(12) Uani 1 1 d . U . . .
H121 H 0.1922 0.2258 0.2375 0.076 Uiso 1 1 calc R U . . .
C122 C 0.1005(3) 0.1931(3) 0.1575(3) 0.0879(19) Uani 1 1 d . U . . .
H122 H 0.0748 0.1538 0.1604 0.106 Uiso 1 1 calc R U . . .
C123 C 0.0672(3) 0.2063(3) 0.1074(3) 0.0836(18) Uani 1 1 d . U . . .
H123 H 0.0191 0.1754 0.0756 0.100 Uiso 1 1 calc R U . . .
C124 C 0.1021(2) 0.2633(2) 0.1023(2) 0.0628(13) Uani 1 1 d . U . . .
H124 H 0.0783 0.2728 0.0681 0.075 Uiso 1 1 calc R U . . .
C125 C 0.24575(18) 0.43132(18) 0.21649(16) 0.0330(7) Uani 1 1 d . U . . .
C126 C 0.27942(18) 0.41660(18) 0.26762(16) 0.0334(7) Uani 1 1 d . U . . .
C127 C 0.30400(18) 0.46491(19) 0.33190(16) 0.0333(7) Uani 1 1 d . U . . .
C128 C 0.2943(2) 0.5279(2) 0.34506(16) 0.0377(8) Uani 1 1 d . U . . .
H128 H 0.3096 0.5608 0.3888 0.045 Uiso 1 1 calc R U . . .
C129 C 0.2628(2) 0.5419(2) 0.29498(16) 0.0376(8) Uani 1 1 d . U . . .
H129 H 0.2576 0.5851 0.3047 0.045 Uiso 1 1 calc R U . . .
C130 C 0.23822(18) 0.49363(18) 0.22962(16) 0.0340(7) Uani 1 1 d . U . . .
C131 C 0.20531(19) 0.51359(19) 0.17820(16) 0.0366(8) Uani 1 1 d . U . . .
C132 C 0.34175(19) 0.45495(19) 0.38892(16) 0.0355(7) Uani 1 1 d . U . . .
C136 C -0.3803(3) 1.0037(3) -0.1126(3) 0.0685(14) Uani 1 1 d . U . . .
H136 H -0.3795 0.9584 -0.1255 0.082 Uiso 1 1 calc R U . . .
C138 C -0.3257(7) 1.0211(5) -0.1817(6) 0.190(6) Uani 1 1 d . U . . .
H13A H -0.3114 1.0580 -0.1940 0.286 Uiso 1 1 calc R U . . .
H13B H -0.3620 0.9773 -0.2209 0.286 Uiso 1 1 calc R U . . .
H13C H -0.2840 1.0131 -0.1603 0.286 Uiso 1 1 calc R U . . .
C137 C -0.3557(4) 1.1092(3) -0.1223(3) 0.094(2) Uani 1 1 d . U . . .
H13D H -0.3366 1.1291 -0.1460 0.142 Uiso 1 1 calc R U . . .
H13E H -0.3264 1.1405 -0.0753 0.142 Uiso 1 1 calc R U . . .
H13F H -0.4049 1.1046 -0.1352 0.142 Uiso 1 1 calc R U . . .
C133 C 0.0525(2) 0.6771(2) 0.0239(2) 0.0521(10) Uani 1 1 d . U . . .
H133 H 0.0124 0.6616 -0.0165 0.062 Uiso 1 1 calc R U . . .
C134 C 0.1683(3) 0.7641(2) 0.1072(3) 0.0812(17) Uani 1 1 d . U . . .
H13G H 0.2028 0.8089 0.1164 0.122 Uiso 1 1 calc R U . . .
H13H H 0.1896 0.7299 0.1042 0.122 Uiso 1 1 calc R U . . .
H13I H 0.1550 0.7719 0.1424 0.122 Uiso 1 1 calc R U . . .
C135 C 0.1058(4) 0.7772(4) 0.0099(4) 0.117(3) Uani 1 1 d . U . . .
H13J H 0.1502 0.8200 0.0340 0.176 Uiso 1 1 calc R U . . .
H13K H 0.0652 0.7902 0.0032 0.176 Uiso 1 1 calc R U . . .
H13L H 0.1011 0.7475 -0.0325 0.176 Uiso 1 1 calc R U . . .
N1 N 0.1069(2) 0.7378(2) 0.0475(2) 0.0720(12) Uani 1 1 d . U . . .
N2 N -0.3547(3) 1.0435(3) -0.1369(2) 0.0733(12) Uani 1 1 d . U . . .
O1 O 0.10730(13) 0.64941(13) 0.17931(11) 0.0396(6) Uani 1 1 d . U . . .
O2 O -0.01033(13) 0.60654(13) 0.12606(11) 0.0387(6) Uani 1 1 d . U . . .
O3 O -0.00953(14) 0.91411(13) 0.31841(11) 0.0405(6) Uani 1 1 d . U . . .
O4 O 0.06893(13) 0.91955(13) 0.40766(11) 0.0404(6) Uani 1 1 d . U . . .
O5 O 0.03610(11) 0.50049(11) 0.05804(10) 0.0250(4) Uani 1 1 d D U . . .
O6 O -0.11272(12) 0.46513(12) 0.01863(11) 0.0350(5) Uani 1 1 d . U . . .
O7 O -0.10587(13) 0.59178(13) 0.00140(12) 0.0398(6) Uani 1 1 d . U . . .
H7A H -0.1314 0.5939 0.0235 0.060 Uiso 1 1 d R U . . .
H7B H -0.1371 0.5652 -0.0415 0.060 Uiso 1 1 d R U . . .
O8 O -0.04111(11) 0.97030(11) 0.43418(10) 0.0269(4) Uani 1 1 d D U . . .
H8A H -0.0779 0.9207 0.4116 0.032 Uiso 1 1 calc DR U . . .
O9 O 0.05454(14) 1.07919(13) 0.41073(12) 0.0434(6) Uani 1 1 d . U . . .
O10 O 0.11380(12) 1.07003(12) 0.49911(11) 0.0338(5) Uani 1 1 d . U . . .
O11 O 0.15079(12) 0.97483(12) 0.54739(11) 0.0344(5) Uani 1 1 d . U . . .
H11A H 0.1845 0.9917 0.5379 0.052 Uiso 1 1 d R U . . .
H11B H 0.1461 0.9321 0.5420 0.052 Uiso 1 1 d R U . . .
O12 O -0.09485(14) 0.99919(15) 0.29777(13) 0.0455(6) Uani 1 1 d . U . . .
O13 O -0.17998(15) 0.96626(15) 0.32565(12) 0.0492(7) Uani 1 1 d . U . . .
O14 O -0.37036(12) 0.97632(12) 0.03124(10) 0.0298(5) Uani 1 1 d . U . . .
O15 O -0.33718(13) 1.08728(12) 0.10040(11) 0.0350(5) Uani 1 1 d . U . . .
O16 O 0.36583(19) 1.41397(15) 0.60251(16) 0.0602(8) Uani 1 1 d . U . . .
O17 O 0.29991(19) 1.39622(16) 0.50415(16) 0.0664(9) Uani 1 1 d . U . . .
O18 O -0.52100(11) 0.94277(11) 0.00656(10) 0.0238(4) Uani 1 1 d D U . . .
O19 O -0.49200(13) 0.88090(12) -0.11249(12) 0.0395(6) Uani 1 1 d . U . . .
O20 O -0.32186(13) 0.19538(12) 0.04768(13) 0.0377(5) Uani 1 1 d . U . . .
O21 O -0.40999(14) 0.22911(15) 0.02120(14) 0.0473(7) Uani 1 1 d . U . . .
O22 O -0.39940(12) 1.18752(12) 0.13656(11) 0.0331(5) Uani 1 1 d . U . . .
O23 O 0.38994(13) 1.56400(12) 0.59040(10) 0.0348(5) Uani 1 1 d . U . . .
O24 O 0.49344(14) 0.37688(13) 0.37087(11) 0.0402(6) Uani 1 1 d . U . . .
O26 O 0.46500(15) 1.47701(14) 0.53017(11) 0.0427(6) Uani 1 1 d D U . . .
O25 O 0.33394(16) 0.48348(16) 0.43916(12) 0.0484(7) Uani 1 1 d . U . . .
O27 O 0.38021(14) 0.42159(14) 0.38458(12) 0.0427(6) Uani 1 1 d . U . . .
O28 O 0.3896(4) 0.3120(4) 0.4148(4) 0.185(3) Uani 1 1 d . U . A 1
H28A H 0.3798 0.2956 0.4443 0.278 Uiso 1 1 d R U . A 1
H28B H 0.3595 0.2732 0.3702 0.278 Uiso 1 1 d R U . A 1
O30 O 0.20612(16) 0.48846(15) 0.12497(12) 0.0483(7) Uani 1 1 d . U . . .
O31 O 0.17764(13) 0.55666(14) 0.19404(12) 0.0401(6) Uani 1 1 d . U . . .
O32 O 0.18235(12) 0.60864(12) 0.08769(11) 0.0336(5) Uani 1 1 d . U . . .
O34 O -0.40385(15) 1.02138(14) -0.07592(13) 0.0452(6) Uani 1 1 d . U . . .
O33 O 0.05059(14) 0.64042(12) 0.05029(12) 0.0413(6) Uani 1 1 d . U . . .
Zn1 Zn 0.12539(2) 0.57507(2) 0.12556(2) 0.02614(8) Uani 1 1 d . U . . .
Zn2 Zn -0.03257(2) 0.54953(2) 0.03084(2) 0.02627(8) Uani 1 1 d . U . . .
Zn3 Zn 0.05649(2) 0.97118(2) 0.48800(2) 0.02725(9) Uani 1 1 d . U . . .
Zn4 Zn -0.02874(2) 0.99189(2) 0.36675(2) 0.03079(9) Uani 1 1 d . U . . .
Zn5 Zn -0.45572(2) 0.97198(2) -0.03512(2) 0.02319(8) Uani 1 1 d . U . . .
Zn6 Zn -0.38938(2) 1.13403(2) 0.05992(2) 0.02416(8) Uani 1 1 d . U . . .
Zn7 Zn 0.37324(2) 1.47659(2) 0.51976(2) 0.02990(9) Uani 1 1 d . U . . .
Zn8 Zn 0.46891(3) 0.42234(3) 0.44470(2) 0.05019(14) Uani 1 1 d . U . . .
C139 C 0.0260(2) 0.82560(19) 0.46299(19) 0.0467(10) Uani 1 1 d . U . . .
H139 H 0.0565 0.8330 0.4440 0.056 Uiso 1 1 calc R U . . .
C140 C -0.0417(3) 0.7495(3) 0.4916(4) 0.091(2) Uani 1 1 d . U . . .
H14A H -0.0502 0.7028 0.4893 0.136 Uiso 1 1 calc R U . . .
H14B H -0.0870 0.7498 0.4664 0.136 Uiso 1 1 calc R U . . .
H14C H -0.0203 0.7852 0.5373 0.136 Uiso 1 1 calc R U . . .
C141 C 0.0262(3) 0.7100(2) 0.4328(3) 0.084(2) Uani 1 1 d . U . . .
H14D H 0.0078 0.6688 0.4385 0.126 Uiso 1 1 calc R U . . .
H14E H 0.0783 0.7282 0.4520 0.126 Uiso 1 1 calc R U . . .
H14F H 0.0059 0.6963 0.3861 0.126 Uiso 1 1 calc R U . . .
N3 N 0.0062(2) 0.76507(17) 0.46524(19) 0.0608(11) Uani 1 1 d . U . . .
O35 O 0.00708(13) 0.87272(12) 0.48409(13) 0.0417(6) Uani 1 1 d . U . . .
O36 O -0.3215(5) 0.8688(4) -0.1829(5) 0.182(3) Uani 1 1 d D U . . .
C142 C -0.2752(6) 0.8595(5) -0.1451(6) 0.141(4) Uani 1 1 d D U . . .
H142 H -0.2376 0.8554 -0.1550 0.169 Uiso 1 1 calc R U . . .
N4 N -0.2726(3) 0.8547(3) -0.0918(4) 0.1064(19) Uani 1 1 d D U . . .
C143 C -0.3273(4) 0.8612(4) -0.0731(4) 0.115(3) Uani 1 1 d D U . . .
H14P H -0.3168 0.8576 -0.0327 0.172 Uiso 1 1 calc R U . . .
H14Q H -0.3737 0.8234 -0.1078 0.172 Uiso 1 1 calc R U . . .
H14R H -0.3286 0.9071 -0.0660 0.172 Uiso 1 1 calc R U . . .
C144 C -0.2166(5) 0.8429(5) -0.0522(5) 0.164(5) Uani 1 1 d D U . . .
H14S H -0.2233 0.8421 -0.0151 0.246 Uiso 1 1 calc R U . . .
H14T H -0.1705 0.8809 -0.0361 0.246 Uiso 1 1 calc R U . . .
H14U H -0.2176 0.7975 -0.0782 0.246 Uiso 1 1 calc R U . . .
O37 O 0.26756(15) 1.02665(17) 0.53541(15) 0.0553(7) Uani 1 1 d D U . . .
C145 C 0.2826(3) 1.0810(2) 0.5308(2) 0.0604(12) Uani 1 1 d D U . . .
H145 H 0.2461 1.0975 0.5212 0.072 Uiso 1 1 calc R U . . .
N5 N 0.3438(2) 1.1189(2) 0.5379(2) 0.0737(12) Uani 1 1 d D U . . .
C146 C 0.4025(3) 1.0995(4) 0.5564(4) 0.110(3) Uani 1 1 d D U . . .
H14J H 0.4442 1.1334 0.5600 0.165 Uiso 1 1 calc R U . . .
H14K H 0.3897 1.0521 0.5232 0.165 Uiso 1 1 calc R U . . .
H14L H 0.4136 1.0999 0.5985 0.165 Uiso 1 1 calc R U . . .
C147 C 0.3576(5) 1.1837(4) 0.5349(5) 0.145(4) Uani 1 1 d D U . . .
H14M H 0.4066 1.2037 0.5418 0.217 Uiso 1 1 calc R U . . .
H14N H 0.3518 1.2170 0.5689 0.217 Uiso 1 1 calc R U . . .
H14O H 0.3241 1.1751 0.4920 0.217 Uiso 1 1 calc R U . . .
O38 O 0.47885(19) 0.5784(2) 0.39267(17) 0.0699(9) Uani 1 1 d D U . . .
C148 C 0.4588(3) 0.5481(3) 0.3313(3) 0.0635(13) Uani 1 1 d D U . . .
H148 H 0.4579 0.5025 0.3117 0.076 Uiso 1 1 calc R U . . .
N6 N 0.4396(2) 0.5774(2) 0.29534(17) 0.0578(10) Uani 1 1 d D U . . .
C149 C 0.4396(3) 0.6474(3) 0.3232(3) 0.0832(17) Uani 1 1 d D U . . .
H14G H 0.4238 0.6611 0.2888 0.125 Uiso 1 1 calc R U . . .
H14H H 0.4879 0.6819 0.3571 0.125 Uiso 1 1 calc R U . . .
H14I H 0.4071 0.6461 0.3425 0.125 Uiso 1 1 calc R U . . .
C150 C 0.4127(3) 0.5465(4) 0.2263(2) 0.0875(19) Uani 1 1 d D U . . .
H15G H 0.4023 0.5801 0.2113 0.131 Uiso 1 1 calc R U . . .
H15H H 0.3689 0.5036 0.2052 0.131 Uiso 1 1 calc R U . . .
H15I H 0.4484 0.5344 0.2150 0.131 Uiso 1 1 calc R U . . .
O41 O 0.3923(6) 0.6887(7) 0.5259(6) 0.081(3) Uani 0.5 1 d D U P B 1
C157 C 0.3469(8) 0.6594(9) 0.5349(7) 0.079(4) Uani 0.5 1 d D U P B 1
H157 H 0.3234 0.6095 0.5101 0.094 Uiso 0.5 1 calc R U P B 1
N9 N 0.3262(9) 0.6909(9) 0.5771(6) 0.092(4) Uani 0.5 1 d D U P B 1
C158 C 0.3567(10) 0.7641(10) 0.6189(7) 0.174(12) Uani 0.5 1 d D U P B 1
H15A H 0.3883 0.7743 0.6631 0.260 Uiso 0.5 1 calc R U P B 1
H15B H 0.3189 0.7799 0.6195 0.260 Uiso 0.5 1 calc R U P B 1
H15C H 0.3843 0.7891 0.6031 0.260 Uiso 0.5 1 calc R U P B 1
C159 C 0.2730(12) 0.6510(15) 0.5868(13) 0.157(8) Uani 0.5 1 d D U P B 1
H15D H 0.2355 0.6684 0.5817 0.235 Uiso 0.5 1 calc R U P B 1
H15E H 0.2945 0.6558 0.6308 0.235 Uiso 0.5 1 calc R U P B 1
H15F H 0.2523 0.6012 0.5546 0.235 Uiso 0.5 1 calc R U P B 1
O43 O 0.1617(7) 0.9258(6) 0.1700(5) 0.137(4) Uani 0.5 1 d D U P . .
C163 C 0.1525(7) 0.9383(7) 0.2171(6) 0.096(4) Uani 0.5 1 d D U P . .
H163 H 0.1439 0.9032 0.2308 0.115 Uiso 0.5 1 calc R U P . .
N11 N 0.1540(6) 1.0010(5) 0.2506(5) 0.085(3) Uani 0.5 1 d D U P . .
C164 C 0.1741(15) 1.0613(11) 0.2393(13) 0.214(11) Uani 0.5 1 d D U P . .
H16G H 0.2240 1.0766 0.2480 0.320 Uiso 0.5 1 calc R U P . .
H16H H 0.1684 1.1001 0.2684 0.320 Uiso 0.5 1 calc R U P . .
H16I H 0.1436 1.0482 0.1938 0.320 Uiso 0.5 1 calc R U P . .
C165 C 0.1409(7) 1.0151(6) 0.3051(6) 0.086(4) Uani 0.5 1 d D U P . .
H16J H 0.1206 0.9708 0.3059 0.129 Uiso 0.5 1 calc R U P . .
H16K H 0.1072 1.0373 0.3019 0.129 Uiso 0.5 1 calc R U P . .
H16L H 0.1858 1.0470 0.3453 0.129 Uiso 0.5 1 calc R U P . .
O44 O -0.1965(9) 1.0634(8) -0.0017(8) 0.097(5) Uani 0.25 1 d D U P C 1
C166 C -0.2113(6) 1.1006(10) 0.0365(8) 0.056(5) Uani 0.25 1 d D U P C 1
H166 H -0.2518 1.1104 0.0210 0.067 Uiso 0.25 1 calc R U P C 1
N12 N -0.1694(16) 1.1278(18) 0.1011(9) 0.182(10) Uani 0.25 1 d D U P C 1
C167 C -0.1104(11) 1.1069(14) 0.1200(12) 0.091(6) Uani 0.25 1 d D U P C 1
H16A H -0.1254 1.0578 0.0889 0.137 Uiso 0.25 1 calc R U P C 1
H16B H -0.0969 1.1114 0.1639 0.137 Uiso 0.25 1 calc R U P C 1
H16C H -0.0695 1.1375 0.1200 0.137 Uiso 0.25 1 calc R U P C 1
C168 C -0.1709(9) 1.1827(10) 0.1515(10) 0.072(4) Uani 0.25 1 d D U P C 1
H16D H -0.1520 1.2274 0.1510 0.108 Uiso 0.25 1 calc R U P C 1
H16E H -0.1415 1.1870 0.1939 0.108 Uiso 0.25 1 calc R U P C 1
H16F H -0.2201 1.1713 0.1443 0.108 Uiso 0.25 1 calc R U P C 1
O45 O -0.0814(14) 1.0318(10) 0.0480(15) 0.197(11) Uani 0.25 1 d D U P D 2
C169 C -0.1070(11) 1.0610(14) 0.0813(12) 0.091(6) Uani 0.25 1 d D U P D 2
H169 H -0.0868 1.0714 0.1259 0.109 Uiso 0.25 1 calc R U P D 2
N13 N -0.1602(11) 1.0789(11) 0.0595(11) 0.182(10) Uani 0.25 1 d D U P D 2
C170 C -0.2166(13) 1.0451(11) -0.0045(11) 0.097(5) Uani 0.25 1 d D U P D 2
H17J H -0.1985 1.0294 -0.0357 0.145 Uiso 0.25 1 calc R U P D 2
H17K H -0.2367 1.0781 -0.0118 0.145 Uiso 0.25 1 calc R U P D 2
H17L H -0.2536 1.0041 -0.0106 0.145 Uiso 0.25 1 calc R U P D 2
C171 C -0.1677(13) 1.1361(14) 0.0994(11) 0.072(4) Uani 0.25 1 d D U P D 2
H17M H -0.1558 1.1375 0.1420 0.108 Uiso 0.25 1 calc R U P D 2
H17N H -0.2170 1.1307 0.0790 0.108 Uiso 0.25 1 calc R U P D 2
H17O H -0.1354 1.1801 0.1053 0.108 Uiso 0.25 1 calc R U P D 2
O46 O 0.0496(15) 1.0974(12) 0.2386(12) 0.230(10) Uani 0.392(8) 1 d D U P E 1
C172 C 0.0052(11) 1.1004(10) 0.2582(10) 0.128(6) Uani 0.392(8) 1 d D U P E 1
H172 H -0.0306 1.0583 0.2490 0.153 Uiso 0.392(8) 1 calc R U P E 1
N14 N 0.0075(8) 1.1623(9) 0.2921(7) 0.094(4) Uani 0.392(8) 1 d D U P E 1
C173 C 0.0531(13) 1.2311(11) 0.3065(13) 0.183(10) Uani 0.392(8) 1 d D U P E 1
H17D H 0.0291 1.2434 0.2731 0.275 Uiso 0.392(8) 1 calc R U P E 1
H17E H 0.0978 1.2306 0.3068 0.275 Uiso 0.392(8) 1 calc R U P E 1
H17F H 0.0633 1.2660 0.3494 0.275 Uiso 0.392(8) 1 calc R U P E 1
C174 C -0.0521(9) 1.1644(12) 0.3007(11) 0.096(6) Uani 0.392(8) 1 d D U P E 1
H17G H -0.0948 1.1385 0.2581 0.144 Uiso 0.392(8) 1 calc R U P E 1
H17H H -0.0455 1.2135 0.3217 0.144 Uiso 0.392(8) 1 calc R U P E 1
H17I H -0.0577 1.1425 0.3282 0.144 Uiso 0.392(8) 1 calc R U P E 1
O47 O 0.1029(13) 1.1948(15) 0.2999(10) 0.152(14) Uani 0.195(7) 1 d D U P F 2
C175 C 0.0430(14) 1.1919(14) 0.2749(16) 0.183(10) Uani 0.195(7) 1 d D U P F 2
N15 N -0.0174(14) 1.1729(19) 0.2778(13) 0.094(4) Uani 0.195(7) 1 d D U P F 2
C176 C -0.0789(16) 1.182(2) 0.2370(17) 0.128(6) Uani 0.195(7) 1 d D U P F 2
H17P H -0.0610 1.2238 0.2315 0.192 Uiso 0.195(7) 1 calc R U P F 2
H17Q H -0.1087 1.1887 0.2585 0.192 Uiso 0.195(7) 1 calc R U P F 2
H17R H -0.1072 1.1403 0.1941 0.192 Uiso 0.195(7) 1 calc R U P F 2
C177 C -0.025(2) 1.172(3) 0.3313(17) 0.096(6) Uani 0.195(7) 1 d D U P F 2
H17S H 0.0097 1.1570 0.3541 0.144 Uiso 0.195(7) 1 calc R U P F 2
H17T H -0.0734 1.1383 0.3164 0.144 Uiso 0.195(7) 1 calc R U P F 2
H17U H -0.0168 1.2190 0.3612 0.144 Uiso 0.195(7) 1 calc R U P F 2
O48 O -0.4585(4) 0.9037(4) 0.0954(4) 0.0380(15) Uani 0.569(8) 1 d D U P G 1
C178 C -0.4417(3) 0.8621(4) 0.0613(4) 0.044(2) Uani 0.569(8) 1 d D U P G 1
H178 H -0.4572 0.8531 0.0172 0.052 Uiso 0.569(8) 1 calc R U P G 1
N16 N -0.4022(5) 0.8284(5) 0.0830(5) 0.061(3) Uani 0.569(8) 1 d D U P G 1
C179 C -0.3685(4) 0.8388(3) 0.1512(3) 0.101(2) Uani 0.569(8) 1 d D U P G 1
H17A H -0.3435 0.8079 0.1532 0.151 Uiso 0.569(8) 1 calc R U P G 1
H17B H -0.4054 0.8272 0.1645 0.151 Uiso 0.569(8) 1 calc R U P G 1
H17C H -0.3343 0.8881 0.1807 0.151 Uiso 0.569(8) 1 calc R U P G 1
C180 C -0.3834(6) 0.7846(4) 0.0400(6) 0.085(4) Uani 0.569(8) 1 d D U P G 1
H18T H -0.3553 0.7642 0.0623 0.127 Uiso 0.569(8) 1 calc R U P G 1
H18U H -0.3550 0.8129 0.0269 0.127 Uiso 0.569(8) 1 calc R U P G 1
H18V H -0.4268 0.7466 0.0012 0.127 Uiso 0.569(8) 1 calc R U P G 1
O49 O -0.4565(7) 0.9301(6) 0.1134(5) 0.054(3) Uani 0.431(8) 1 d D U P G 2
C181 C -0.4191(5) 0.9077(5) 0.1427(4) 0.050(3) Uani 0.431(8) 1 d D U P G 2
H181 H -0.4022 0.9266 0.1885 0.060 Uiso 0.431(8) 1 calc R U P G 2
N17 N -0.4010(5) 0.8575(5) 0.1128(5) 0.057(3) Uani 0.431(8) 1 d D U P G 2
C182 C -0.4217(8) 0.8248(7) 0.0449(6) 0.070(4) Uani 0.431(8) 1 d D U P G 2
H18N H -0.4478 0.8474 0.0241 0.105 Uiso 0.431(8) 1 calc R U P G 2
H18O H -0.4525 0.7746 0.0252 0.105 Uiso 0.431(8) 1 calc R U P G 2
H18P H -0.3792 0.8298 0.0387 0.105 Uiso 0.431(8) 1 calc R U P G 2
C183 C -0.3685(4) 0.8388(3) 0.1512(3) 0.101(2) Uani 0.431(8) 1 d D U P G 2
H18Q H -0.3564 0.8016 0.1282 0.151 Uiso 0.431(8) 1 calc R U P G 2
H18R H -0.3987 0.8207 0.1686 0.151 Uiso 0.431(8) 1 calc R U P G 2
H18S H -0.3246 0.8792 0.1872 0.151 Uiso 0.431(8) 1 calc R U P G 2
O50 O -0.3743(4) 0.6439(4) 0.0364(3) 0.097(3) Uani 0.669(11) 1 d D U P H 1
C184 C -0.3147(6) 0.6893(5) 0.0769(4) 0.186(5) Uani 0.669(11) 1 d D U P H 1
H184 H -0.2867 0.7139 0.0627 0.223 Uiso 0.669(11) 1 calc R U P H 1
N18 N -0.2861(4) 0.7068(4) 0.1412(4) 0.154(3) Uani 0.669(11) 1 d D U P H 1
C185 C -0.3221(7) 0.6659(7) 0.1659(5) 0.199(6) Uani 0.669(11) 1 d D U P H 1
H18H H -0.2926 0.6856 0.2130 0.299 Uiso 0.669(11) 1 calc R U P H 1
H18I H -0.3294 0.6166 0.1439 0.299 Uiso 0.669(11) 1 calc R U P H 1
H18J H -0.3684 0.6682 0.1573 0.299 Uiso 0.669(11) 1 calc R U P H 1
C186 C -0.2224(5) 0.7648(6) 0.1895(5) 0.178(5) Uani 0.669(11) 1 d D U P H 1
H18K H -0.2118 0.7657 0.2317 0.267 Uiso 0.669(11) 1 calc R U P H 1
H18L H -0.2269 0.8083 0.1914 0.267 Uiso 0.669(11) 1 calc R U P H 1
H18M H -0.1836 0.7611 0.1791 0.267 Uiso 0.669(11) 1 calc R U P H 1
O51 O -0.1868(6) 0.8075(5) 0.1789(6) 0.080(5) Uani 0.331(11) 1 d D U P H 2
C187 C -0.2224(5) 0.7648(6) 0.1895(5) 0.178(5) Uani 0.331(11) 1 d D U P H 2
H187 H -0.2055 0.7715 0.2329 0.214 Uiso 0.331(11) 1 calc R U P H 2
N19 N -0.2861(4) 0.7068(4) 0.1412(4) 0.154(3) Uani 0.331(11) 1 d D U P H 2
C188 C -0.3147(6) 0.6893(5) 0.0769(4) 0.186(5) Uani 0.331(11) 1 d D U P H 2
H18B H -0.3598 0.6471 0.0527 0.279 Uiso 0.331(11) 1 calc R U P H 2
H18C H -0.2814 0.6797 0.0605 0.279 Uiso 0.331(11) 1 calc R U P H 2
H18D H -0.3236 0.7285 0.0712 0.279 Uiso 0.331(11) 1 calc R U P H 2
C189 C -0.3221(7) 0.6659(7) 0.1659(5) 0.199(6) Uani 0.331(11) 1 d D U P H 2
H18E H -0.2930 0.6862 0.2131 0.299 Uiso 0.331(11) 1 calc R U P H 2
H18F H -0.3286 0.6168 0.1445 0.299 Uiso 0.331(11) 1 calc R U P H 2
H18G H -0.3688 0.6674 0.1565 0.299 Uiso 0.331(11) 1 calc R U P H 2
O29B O 0.5441(4) 0.3954(3) 0.5072(3) 0.0494(15) Uani 0.5 1 d . U P A 1
H29A H 0.5623 0.3728 0.4854 0.074 Uiso 0.5 1 d R U P A 1
H29B H 0.5214 0.3686 0.5192 0.074 Uiso 0.5 1 d R U P A 1
O29A O 0.4856(4) 0.3573(3) 0.4717(3) 0.0556(15) Uani 0.5 1 d . U P A 2
H29C H 0.4682 0.3556 0.4988 0.083 Uiso 0.5 1 d R U P A 2
H29D H 0.5319 0.3696 0.4920 0.083 Uiso 0.5 1 d R U P A 2
O52 O -0.1878(8) 0.6151(9) 0.0662(9) 0.083(5) Uani 0.5 1 d . U P I 1
C190 C -0.2342(7) 0.5767(6) 0.0692(6) 0.070(3) Uani 0.5 1 d . U P I 1
H1G H -0.2806 0.5742 0.0481 0.085 Uiso 0.5 1 calc R U P I 1
N20 N -0.2271(7) 0.5349(8) 0.1005(7) 0.079(4) Uani 0.5 1 d . U P I 1
C191 C -0.1607(6) 0.5361(6) 0.1303(5) 0.072(3) Uani 0.5 1 d . U P I 1
H1HA H -0.1284 0.5611 0.1180 0.108 Uiso 0.5 1 calc R U P I 1
H1HB H -0.1646 0.4876 0.1162 0.108 Uiso 0.5 1 calc R U P I 1
H1HC H -0.1418 0.5604 0.1777 0.108 Uiso 0.5 1 calc R U P I 1
C192 C -0.2883(7) 0.4885(9) 0.0963(7) 0.068(4) Uani 0.5 1 d . U P I 1
H1IA H -0.2994 0.4397 0.0674 0.102 Uiso 0.5 1 calc R U P I 1
H1IB H -0.3288 0.4998 0.0789 0.102 Uiso 0.5 1 calc R U P I 1
H1IC H -0.2789 0.4939 0.1399 0.102 Uiso 0.5 1 calc R U P I 1
O40 O 0.4347(7) 0.7102(7) 0.5551(6) 0.105(4) Uani 0.5 1 d G U P J 2
C154 C 0.3777(7) 0.6786(7) 0.5506(6) 0.091(6) Uani 0.5 1 d G U P J 2
H1M H 0.3544 0.6292 0.5222 0.109 Uiso 0.5 1 calc R U P J 2
N8 N 0.3442(8) 0.7075(11) 0.5827(7) 0.157(9) Uani 0.5 1 d G U P J 2
C155 C 0.3762(13) 0.7827(12) 0.6271(13) 0.252(18) Uani 0.5 1 d G U P J 2
H1NA H 0.4244 0.8039 0.6328 0.378 Uiso 0.5 1 calc R U P J 2
H1NB H 0.3787 0.7899 0.6694 0.378 Uiso 0.5 1 calc R U P J 2
H1NC H 0.3471 0.8048 0.6090 0.378 Uiso 0.5 1 calc R U P J 2
C156 C 0.2760(10) 0.6651(17) 0.5740(14) 0.245(17) Uani 0.5 1 d G U P J 2
H1OA H 0.2610 0.6155 0.5439 0.367 Uiso 0.5 1 calc R U P J 2
H1OB H 0.2403 0.6816 0.5561 0.367 Uiso 0.5 1 calc R U P J 2
H1OC H 0.2805 0.6694 0.6163 0.367 Uiso 0.5 1 calc R U P J 2
O42 O -0.1816(7) 0.6052(9) 0.0702(6) 0.083(7) Uani 0.5 1 d G U P K 2
C160 C -0.2032(5) 0.5551(7) 0.0791(5) 0.094(6) Uani 0.5 1 d G U P K 2
H1A H -0.1841 0.5209 0.0700 0.113 Uiso 0.5 1 calc R U P K 2
N10 N -0.2521(5) 0.5434(6) 0.1010(4) 0.109(6) Uani 0.5 1 d G U P K 2
C161 C -0.2839(6) 0.5931(9) 0.1161(6) 0.124(6) Uani 0.5 1 d G U P K 2
C162 C -0.2744(10) 0.4817(8) 0.1101(9) 0.233(18) Uani 0.5 1 d G U P K 2
H1CA H -0.3248 0.4515 0.0790 0.350 Uiso 0.5 1 calc R U P K 2
H1CB H -0.2679 0.4966 0.1547 0.350 Uiso 0.5 1 calc R U P K 2
H1CC H -0.2456 0.4554 0.1027 0.350 Uiso 0.5 1 calc R U P K 2
O39 O -0.1877(5) 0.8127(7) 0.0866(6) 0.227(9) Uani 0.5 1 d G U P L -1
C151 C -0.1468(4) 0.7886(5) 0.0748(4) 0.131(6) Uani 0.5 1 d G U P L -1
H1D H -0.1665 0.7396 0.0458 0.157 Uiso 0.5 1 calc R U P L -1
N7 N -0.0754(4) 0.8255(3) 0.0995(3) 0.093(3) Uani 0.5 1 d G U P L -1
C152 C -0.0411(5) 0.9007(4) 0.1442(6) 0.130(7) Uani 0.5 1 d G U P L -1
H1EA H -0.0265 0.9268 0.1225 0.195 Uiso 0.5 1 calc R U P L -1
H1EB H 0.0009 0.9108 0.1828 0.195 Uiso 0.5 1 calc R U P L -1
H1EC H -0.0747 0.9152 0.1576 0.195 Uiso 0.5 1 calc R U P L -1
C153 C -0.0311(6) 0.7917(5) 0.0825(5) 0.109(5) Uani 0.5 1 d G U P L -1
H1FA H -0.0598 0.7408 0.0548 0.163 Uiso 0.5 1 calc R U P L -1
H1FB H 0.0082 0.8002 0.1223 0.163 Uiso 0.5 1 calc R U P L -1
H1FC H -0.0117 0.8113 0.0588 0.163 Uiso 0.5 1 calc R U P L -1
H18A H -0.494(4) 0.941(4) 0.038(4) 0.130 Uiso 1 1 d D U . . .
H26A H 0.475(4) 1.460(4) 0.557(4) 0.130 Uiso 1 1 d D U . . .
H5 H 0.008(4) 0.455(4) 0.061(3) 0.130 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 119.2(4) . .
C2 C1 H1 120.4 . .
C6 C1 H1 120.4 . .
C3 C2 C1 121.7(6) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 120.1(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 119.7(4) . .
C4 C5 C8 127.0(4) . .
C6 C5 C8 113.2(4) . .
C1 C6 C5 119.8(4) . .
C1 C6 C7 127.4(4) . .
C5 C6 C7 112.8(4) . .
C9 C7 C6 108.0(3) . .
C9 C7 C15 104.8(3) . .
C6 C7 C15 105.3(3) . .
C9 C7 H7 112.7 . .
C6 C7 H7 112.7 . .
C15 C7 H7 112.7 . .
C5 C8 C16 105.7(3) . .
C5 C8 C14 106.2(3) . .
C16 C8 C14 104.5(3) . .
C5 C8 H8 113.2 . .
C16 C8 H8 113.2 . .
C14 C8 H8 113.2 . .
C10 C9 C14 120.6(5) . .
C10 C9 C7 127.1(4) . .
C14 C9 C7 112.3(4) . .
C11 C10 C9 119.8(5) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 119.7(6) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 120.5(6) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 118.8(5) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C9 120.5(5) . .
C13 C14 C8 126.0(4) . .
C9 C14 C8 113.5(4) . .
C20 C15 C16 119.7(3) . .
C20 C15 C7 126.6(3) . .
C16 C15 C7 113.6(3) . .
C17 C16 C15 121.7(3) . .
C17 C16 C8 125.8(3) . .
C15 C16 C8 112.4(3) . .
C16 C17 C18 117.8(3) . .
C16 C17 C22 124.6(3) . .
C18 C17 C22 117.6(3) . .
C19 C18 C17 121.3(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C15 C20 C19 118.3(3) . .
C15 C20 C21 124.0(3) . .
C19 C20 C21 117.7(3) . .
O2 C21 O1 125.4(3) . .
O2 C21 C20 117.1(3) . .
O1 C21 C20 117.5(3) . .
O4 C22 O3 124.8(3) . .
O4 C22 C17 119.2(3) . .
O3 C22 C17 116.0(3) . .
C24 C23 C28 121.0(4) . .
C24 C23 C29 126.7(3) . .
C28 C23 C29 112.2(3) . .
C23 C24 C25 119.2(4) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C26 120.2(4) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C27 C26 C25 120.0(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C26 119.8(4) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C23 119.8(4) . .
C27 C28 C30 126.8(3) . .
C23 C28 C30 113.5(3) . .
C23 C29 C31 106.1(3) . .
C23 C29 C37 105.6(3) . .
C31 C29 C37 106.0(3) . .
C23 C29 H29 112.8 . .
C31 C29 H29 112.8 . .
C37 C29 H29 112.8 . .
C32 C30 C38 107.4(3) . .
C32 C30 C28 106.9(3) . .
C38 C30 C28 104.7(3) . .
C32 C30 H30 112.4 . .
C38 C30 H30 112.4 . .
C28 C30 H30 112.4 . .
C32 C31 C36 120.2(4) . .
C32 C31 C29 112.8(3) . .
C36 C31 C29 127.0(3) . .
C31 C32 C33 119.6(4) . .
C31 C32 C30 112.8(3) . .
C33 C32 C30 127.6(4) . .
C34 C33 C32 119.9(4) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 121.0(4) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 119.1(4) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C31 C36 C35 120.1(4) . .
C31 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C42 C37 C38 119.1(4) . .
C42 C37 C29 128.2(3) . .
C38 C37 C29 112.7(3) . .
C39 C38 C37 121.3(4) . .
C39 C38 C30 126.8(3) . .
C37 C38 C30 111.7(3) . .
C40 C39 C38 118.1(4) . .
C40 C39 C44 117.5(4) . .
C38 C39 C44 124.5(4) . .
C41 C40 C39 121.3(4) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C42 120.2(4) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C37 C42 C41 119.9(3) . .
C37 C42 C43 122.7(3) . .
C41 C42 C43 117.3(3) . .
O10 C43 O9 126.3(3) . .
O10 C43 C42 119.9(3) . .
O9 C43 C42 113.9(3) . .
O16 C44 O17 123.2(4) . .
O16 C44 C39 121.7(4) . .
O17 C44 C39 115.0(4) . .
C46 C45 C50 120.3(4) . .
C46 C45 C51 125.6(3) . .
C50 C45 C51 114.1(3) . .
C47 C46 C45 117.9(4) . .
C47 C46 H46 121.0 . .
C45 C46 H46 121.0 . .
C46 C47 C48 121.8(5) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C49 C48 C47 120.0(4) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 119.3(4) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C49 C50 C45 120.6(4) . .
C49 C50 C52 127.1(3) . .
C45 C50 C52 112.3(3) . .
C53 C51 C45 106.0(3) . .
C53 C51 C59 107.8(3) . .
C45 C51 C59 104.0(3) . .
C53 C51 H51 112.8 . .
C45 C51 H51 112.8 . .
C59 C51 H51 112.8 . .
C50 C52 C60 104.8(3) . .
C50 C52 C58 105.1(3) . .
C60 C52 C58 107.0(3) . .
C50 C52 H52 113.1 . .
C60 C52 H52 113.1 . .
C58 C52 H52 113.1 . .
C58 C53 C54 121.5(4) . .
C58 C53 C51 111.6(3) . .
C54 C53 C51 126.9(4) . .
C53 C54 C55 118.9(4) . .
C53 C54 H54 120.6 . .
C55 C54 H54 120.6 . .
C56 C55 C54 119.6(5) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C55 C56 C57 121.2(5) . .
C55 C56 H56 119.4 . .
C57 C56 H56 119.4 . .
C58 C57 C56 119.2(4) . .
C58 C57 H57 120.4 . .
C56 C57 H57 120.4 . .
C57 C58 C53 119.6(4) . .
C57 C58 C52 125.8(3) . .
C53 C58 C52 114.6(3) . .
C64 C59 C60 120.3(3) . .
C64 C59 C51 126.5(3) . .
C60 C59 C51 113.1(3) . .
C61 C60 C59 120.2(3) . .
C61 C60 C52 127.7(3) . .
C59 C60 C52 112.1(3) . .
C60 C61 C62 118.9(3) . .
C60 C61 C66 122.1(3) . .
C62 C61 C66 118.9(3) . .
C63 C62 C61 120.8(3) . .
C63 C62 H62 119.6 . .
C61 C62 H62 119.6 . .
C62 C63 C64 120.3(3) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C59 C64 C63 119.4(3) . .
C59 C64 C65 121.2(3) . .
C63 C64 C65 119.4(3) . .
O13 C65 O12 125.3(3) . .
O13 C65 C64 120.6(3) . .
O12 C65 C64 114.1(3) . .
O14 C66 O15 125.2(3) . .
O14 C66 C61 117.7(3) . .
O15 C66 C61 117.2(3) . .
C68 C67 C72 120.8(3) . .
C68 C67 C73 127.4(3) . .
C72 C67 C73 111.8(3) . .
C67 C68 C69 118.8(4) . .
C67 C68 H68 120.6 . .
C69 C68 H68 120.6 . .
C70 C69 C68 120.6(4) . .
C70 C69 H69 119.7 . .
C68 C69 H69 119.7 . .
C69 C70 C71 121.5(4) . .
C69 C70 H70 119.2 . .
C71 C70 H70 119.2 . .
C72 C71 C70 118.5(4) . .
C72 C71 H71 120.7 . .
C70 C71 H71 120.7 . .
C71 C72 C67 119.7(3) . .
C71 C72 C74 126.0(3) . .
C67 C72 C74 114.3(3) . .
C67 C73 C82 106.0(3) . .
C67 C73 C75 105.7(3) . .
C82 C73 C75 105.1(3) . .
C67 C73 H73 113.1 . .
C82 C73 H73 113.1 . .
C75 C73 H73 113.1 . .
C76 C74 C72 106.3(3) . .
C76 C74 C83 104.6(3) . .
C72 C74 C83 105.3(3) . .
C76 C74 H74 113.3 . .
C72 C74 H74 113.3 . .
C83 C74 H74 113.3 . .
C80 C75 C76 118.9(3) . .
C80 C75 C73 126.6(3) . .
C76 C75 C73 114.5(3) . .
C75 C76 C77 122.4(3) . .
C75 C76 C74 111.9(3) . .
C77 C76 C74 125.7(3) . .
C78 C77 C76 118.1(4) . .
C78 C77 H77 120.9 . .
C76 C77 H77 120.9 . .
C77 C78 C79 120.0(4) . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C78 C79 C80 121.5(4) . .
C78 C79 H79 119.3 . .
C80 C79 H79 119.3 . .
C75 C80 C79 119.1(4) . .
C75 C80 H80 120.5 . .
C79 C80 H80 120.5 . .
C86 C81 C82 118.2(3) . .
C86 C81 C87 117.4(3) . .
C82 C81 C87 124.4(3) . .
C81 C82 C83 120.5(3) . .
C81 C82 C73 127.4(3) . .
C83 C82 C73 112.1(3) . .
C84 C83 C82 120.7(3) . .
C84 C83 C74 124.9(3) . .
C82 C83 C74 114.3(3) . .
C83 C84 C85 119.4(3) . .
C83 C84 C88 121.5(3) . .
C85 C84 C88 119.0(3) . .
C84 C85 C86 120.0(3) . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C81 C86 C85 121.1(3) . .
C81 C86 H86 119.4 . .
C85 C86 H86 119.4 . .
O21 C87 O20 123.4(3) . .
O21 C87 C81 122.0(3) . .
O20 C87 C81 114.7(3) . .
O6 C88 O32 126.6(3) . 2_565
O6 C88 C84 116.6(3) . .
O32 C88 C84 116.9(3) 2_565 .
C90 C89 C94 120.3(3) . 1_666
C90 C89 C95 126.5(3) . .
C94 C89 C95 113.1(3) 1_666 .
C89 C90 C91 118.3(3) . .
C89 C90 H90 120.9 . .
C91 C90 H90 120.9 . .
C92 C91 C90 121.5(3) . .
C92 C91 H91 119.2 . .
C90 C91 H91 119.2 . .
C91 C92 C93 120.4(3) . .
C91 C92 H92 119.8 . .
C93 C92 H92 119.8 . .
C94 C93 C92 118.3(3) 1_666 .
C94 C93 H93 120.9 1_666 .
C92 C93 H93 120.9 . .
C93 C94 C89 121.2(3) 1_444 1_444
C93 C94 C96 125.8(3) 1_444 .
C89 C94 C96 113.0(3) 1_444 .
C103 C95 C97 106.6(3) . .
C103 C95 C89 106.1(2) . .
C97 C95 C89 104.4(3) . .
C103 C95 H95 113.0 . .
C97 C95 H95 113.0 . .
C89 C95 H95 113.0 . .
C102 C96 C94 104.4(3) . .
C102 C96 C104 106.5(3) . .
C94 C96 C104 104.6(3) . .
C102 C96 H96 113.5 . .
C94 C96 H96 113.5 . .
C104 C96 H96 113.5 . .
C98 C97 C102 120.9(4) . 1_666
C98 C97 C95 124.9(4) . .
C102 C97 C95 114.2(3) 1_666 .
C97 C98 C99 117.4(6) . .
C97 C98 H98 121.3 . .
C99 C98 H98 121.3 . .
C100 C99 C98 122.0(5) . .
C100 C99 H99 119.0 . .
C98 C99 H99 119.0 . .
C101 C100 C99 119.7(6) . .
C101 C100 H100 120.1 . .
C99 C100 H100 120.1 . .
C100 C101 C102 118.4(6) . 1_666
C100 C101 H101 120.8 . .
C102 C101 H101 120.8 1_666 .
C97 C102 C101 121.6(4) 1_444 1_444
C97 C102 C96 113.6(3) 1_444 .
C101 C102 C96 124.7(4) 1_444 .
C108 C103 C104 121.1(3) . 1_666
C108 C103 C95 126.7(3) . .
C104 C103 C95 112.1(3) 1_666 .
C105 C104 C103 118.9(3) . 1_444
C105 C104 C96 127.7(3) . .
C103 C104 C96 113.3(3) 1_444 .
C104 C105 C106 119.4(3) . .
C104 C105 C110 122.0(3) . .
C106 C105 C110 118.6(3) . .
C107 C106 C105 122.3(3) . .
C107 C106 H106 118.9 . .
C105 C106 H106 118.9 . .
C106 C107 C108 118.5(3) . 1_444
C106 C107 H107 120.7 . .
C108 C107 H107 120.7 1_444 .
C103 C108 C107 119.6(3) . 1_666
C103 C108 C109 123.8(3) . .
C107 C108 C109 116.6(3) 1_666 .
O23 C109 O24 126.2(3) . 2_676
O23 C109 C108 115.4(3) . .
O24 C109 C108 118.4(3) 2_676 .
O19 C110 O22 125.5(3) . 2_475
O19 C110 C105 116.6(3) . .
O22 C110 C105 118.0(3) 2_475 .
C116 C111 C112 121.4(4) . .
C116 C111 C117 111.4(3) . .
C112 C111 C117 127.2(4) . .
C113 C112 C111 119.5(4) . .
C113 C112 H112 120.3 . .
C111 C112 H112 120.3 . .
C114 C113 C112 119.5(5) . .
C114 C113 H113 120.3 . .
C112 C113 H113 120.3 . .
C113 C114 C115 121.5(4) . .
C113 C114 H114 119.3 . .
C115 C114 H114 119.3 . .
C116 C115 C114 119.4(4) . .
C116 C115 H115 120.3 . .
C114 C115 H115 120.3 . .
C115 C116 C111 118.8(4) . .
C115 C116 C118 127.4(4) . .
C111 C116 C118 113.8(3) . .
C119 C117 C111 106.3(3) . .
C119 C117 C125 105.7(3) . .
C111 C117 C125 106.1(3) . .
C119 C117 H117 112.7 . .
C111 C117 H117 112.7 . .
C125 C117 H117 112.7 . .
C120 C118 C126 105.8(3) . .
C120 C118 C116 106.8(3) . .
C126 C118 C116 106.0(3) . .
C120 C118 H118 112.6 . .
C126 C118 H118 112.6 . .
C116 C118 H118 112.6 . .
C124 C119 C120 119.6(4) . .
C124 C119 C117 125.8(4) . .
C120 C119 C117 114.5(3) . .
C121 C120 C119 120.8(4) . .
C121 C120 C118 127.5(4) . .
C119 C120 C118 111.7(4) . .
C122 C121 C120 118.6(5) . .
C122 C121 H121 120.7 . .
C120 C121 H121 120.7 . .
C121 C122 C123 121.1(5) . .
C121 C122 H122 119.5 . .
C123 C122 H122 119.5 . .
C124 C123 C122 121.2(5) . .
C124 C123 H123 119.4 . .
C122 C123 H123 119.4 . .
C123 C124 C119 118.7(5) . .
C123 C124 H124 120.6 . .
C119 C124 H124 120.6 . .
C130 C125 C126 121.0(3) . .
C130 C125 C117 126.8(3) . .
C126 C125 C117 112.3(3) . .
C127 C126 C125 120.0(3) . .
C127 C126 C118 127.7(3) . .
C125 C126 C118 112.3(3) . .
C126 C127 C128 118.9(3) . .
C126 C127 C132 123.8(3) . .
C128 C127 C132 117.3(3) . .
C129 C128 C127 120.3(3) . .
C129 C128 H128 119.8 . .
C127 C128 H128 119.8 . .
C128 C129 C130 121.3(3) . .
C128 C129 H129 119.3 . .
C130 C129 H129 119.3 . .
C125 C130 C129 118.5(3) . .
C125 C130 C131 123.8(3) . .
C129 C130 C131 117.7(3) . .
O30 C131 O31 125.1(3) . .
O30 C131 C130 120.5(3) . .
O31 C131 C130 114.5(3) . .
O27 C132 O25 125.5(3) . .
O27 C132 C127 118.1(3) . .
O25 C132 C127 116.4(3) . .
O34 C136 N2 124.2(5) . .
O34 C136 H136 117.9 . .
N2 C136 H136 117.9 . .
N2 C138 H13A 109.5 . .
N2 C138 H13B 109.5 . .
H13A C138 H13B 109.5 . .
N2 C138 H13C 109.5 . .
H13A C138 H13C 109.5 . .
H13B C138 H13C 109.5 . .
N2 C137 H13D 109.5 . .
N2 C137 H13E 109.5 . .
H13D C137 H13E 109.5 . .
N2 C137 H13F 109.5 . .
H13D C137 H13F 109.5 . .
H13E C137 H13F 109.5 . .
O33 C133 N1 124.2(4) . .
O33 C133 H133 117.9 . .
N1 C133 H133 117.9 . .
N1 C134 H13G 109.5 . .
N1 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
N1 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
N1 C135 H13J 109.5 . .
N1 C135 H13K 109.5 . .
H13J C135 H13K 109.5 . .
N1 C135 H13L 109.5 . .
H13J C135 H13L 109.5 . .
H13K C135 H13L 109.5 . .
C133 N1 C134 121.1(4) . .
C133 N1 C135 120.2(5) . .
C134 N1 C135 118.6(5) . .
C136 N2 C137 121.7(5) . .
C136 N2 C138 123.5(5) . .
C137 N2 C138 114.7(5) . .
C21 O1 Zn1 128.1(2) . .
C21 O2 Zn2 125.8(2) . .
C22 O3 Zn4 121.8(2) . .
C22 O4 Zn3 136.9(2) . .
Zn1 O5 Zn2 115.65(11) . 2_565
Zn1 O5 Zn2 106.04(9) . .
Zn2 O5 Zn2 97.75(9) 2_565 .
Zn1 O5 H5 125(4) . .
Zn2 O5 H5 99(4) 2_565 .
Zn2 O5 H5 110(4) . .
C88 O6 Zn2 136.2(2) . .
Zn2 O7 H7A 111.5 . .
Zn2 O7 H7B 111.3 . .
H7A O7 H7B 107.4 . .
Zn4 O8 Zn3 104.08(10) . .
Zn4 O8 Zn3 129.96(10) . 2_576
Zn3 O8 Zn3 98.88(8) . 2_576
Zn4 O8 H8A 107.3 . .
Zn3 O8 H8A 107.3 . .
Zn3 O8 H8A 107.3 2_576 .
C43 O9 Zn4 124.7(2) . .
C43 O10 Zn3 136.1(2) . .
Zn3 O11 H11A 110.0 . .
Zn3 O11 H11B 110.4 . .
H11A O11 H11B 108.6 . .
C65 O12 Zn4 117.3(2) . .
C66 O14 Zn5 119.8(2) . .
C66 O15 Zn6 139.6(2) . .
C44 O17 Zn7 115.9(3) . .
Zn6 O18 Zn5 104.91(10) 2_475 2_475
Zn6 O18 Zn5 110.40(10) 2_475 .
Zn5 O18 Zn5 101.16(9) 2_475 .
Zn6 O18 H18A 122(5) 2_475 .
Zn5 O18 H18A 112(5) 2_475 .
Zn5 O18 H18A 104(5) . .
C110 O19 Zn5 137.2(2) . .
C87 O20 Zn6 107.6(2) . 1_545
C110 O22 Zn6 128.4(2) 2_475 .
C109 O23 Zn7 125.6(2) . .
C109 O24 Zn8 133.4(2) 2_676 .
Zn7 O26 Zn8 107.71(12) . 2_676
Zn7 O26 Zn8 116.05(12) . 1_565
Zn8 O26 Zn8 98.15(13) 2_676 1_565
Zn7 O26 H26A 102(5) . .
Zn8 O26 H26A 121(5) 2_676 .
Zn8 O26 H26A 113(5) 1_565 .
C132 O25 Zn7 126.0(2) . 1_545
C132 O27 Zn8 137.1(2) . .
Zn8 O28 H28A 126.1 . .
Zn8 O28 H28B 126.2 . .
H28A O28 H28B 107.7 . .
C131 O31 Zn1 115.5(2) . .
C88 O32 Zn1 128.0(2) 2_565 .
C136 O34 Zn5 135.0(3) . .
C133 O33 Zn2 132.2(3) . .
O5 Zn1 O31 116.11(10) . .
O5 Zn1 O32 109.77(9) . .
O31 Zn1 O32 112.75(11) . .
O5 Zn1 O1 108.35(10) . .
O31 Zn1 O1 96.87(11) . .
O32 Zn1 O1 112.37(11) . .
O5 Zn2 O2 170.15(9) 2_565 .
O5 Zn2 O6 96.53(9) 2_565 .
O2 Zn2 O6 90.84(10) . .
O5 Zn2 O7 97.12(9) 2_565 .
O2 Zn2 O7 89.35(10) . .
O6 Zn2 O7 90.23(10) . .
O5 Zn2 O33 87.66(9) 2_565 .
O2 Zn2 O33 84.99(10) . .
O6 Zn2 O33 175.81(10) . .
O7 Zn2 O33 89.35(10) . .
O5 Zn2 O5 82.25(9) 2_565 .
O2 Zn2 O5 91.75(9) . .
O6 Zn2 O5 86.28(9) . .
O7 Zn2 O5 176.35(9) . .
O33 Zn2 O5 94.21(9) . .
O5 Zn2 Zn2 41.98(6) 2_565 2_565
O2 Zn2 Zn2 131.55(7) . 2_565
O6 Zn2 Zn2 91.74(7) . 2_565
O7 Zn2 Zn2 138.99(7) . 2_565
O33 Zn2 Zn2 91.32(7) . 2_565
O5 Zn2 Zn2 40.27(6) . 2_565
O11 Zn3 O4 89.55(9) . .
O11 Zn3 O8 175.25(9) . .
O4 Zn3 O8 95.12(9) . .
O11 Zn3 O10 88.75(10) . .
O4 Zn3 O10 91.15(10) . .
O8 Zn3 O10 91.99(9) . .
O11 Zn3 O8 94.27(9) . 2_576
O4 Zn3 O8 174.60(9) . 2_576
O8 Zn3 O8 81.12(8) . 2_576
O10 Zn3 O8 85.13(9) . 2_576
O11 Zn3 O35 86.11(10) . .
O4 Zn3 O35 90.04(11) . .
O8 Zn3 O35 93.03(9) . .
O10 Zn3 O35 174.71(9) . .
O8 Zn3 O35 94.01(10) 2_576 .
O12 Zn4 O9 104.13(12) . .
O12 Zn4 O8 129.51(11) . .
O9 Zn4 O8 107.19(10) . .
O12 Zn4 O3 101.97(11) . .
O9 Zn4 O3 109.56(12) . .
O8 Zn4 O3 103.52(10) . .
O19 Zn5 O14 104.84(10) . .
O19 Zn5 O18 139.65(10) . 2_475
O14 Zn5 O18 115.51(9) . 2_475
O19 Zn5 O34 88.82(11) . .
O14 Zn5 O34 97.32(10) . .
O18 Zn5 O34 85.68(10) 2_475 .
O19 Zn5 O18 100.09(9) . .
O14 Zn5 O18 93.35(9) . .
O18 Zn5 O18 78.84(9) 2_475 .
O34 Zn5 O18 163.90(10) . .
O19 Zn5 Zn6 162.68(8) . .
O14 Zn5 Zn6 82.53(6) . .
O18 Zn5 Zn6 36.23(6) 2_475 .
O34 Zn5 Zn6 74.56(7) . .
O18 Zn5 Zn6 95.02(6) . .
O18 Zn6 O20 126.90(10) 2_475 1_565
O18 Zn6 O15 102.83(9) 2_475 .
O20 Zn6 O15 104.92(11) 1_565 .
O18 Zn6 O22 110.02(9) 2_475 .
O20 Zn6 O22 111.19(10) 1_565 .
O15 Zn6 O22 95.60(10) . .
O18 Zn6 Zn5 38.86(6) 2_475 .
O20 Zn6 Zn5 117.15(8) 1_565 .
O15 Zn6 Zn5 69.55(7) . .
O22 Zn6 Zn5 131.54(7) . .
O17 Zn7 O26 120.98(14) . .
O17 Zn7 O23 113.11(14) . .
O26 Zn7 O23 108.00(10) . .
O17 Zn7 O25 102.98(14) . 1_565
O26 Zn7 O25 103.59(12) . 1_565
O23 Zn7 O25 106.71(11) . 1_565
O29A Zn8 O27 132.2(3) . .
O29A Zn8 O26 132.1(3) . 2_676
O27 Zn8 O26 95.67(11) . 2_676
O29A Zn8 O24 87.6(2) . .
O27 Zn8 O24 93.65(10) . .
O26 Zn8 O24 91.99(11) 2_676 .
O29A Zn8 O26 89.9(2) . 1_545
O27 Zn8 O26 95.78(10) . 1_545
O26 Zn8 O26 81.85(13) 2_676 1_545
O24 Zn8 O26 169.19(10) . 1_545
O27 Zn8 O29B 163.3(2) . .
O26 Zn8 O29B 100.7(2) 2_676 .
O24 Zn8 O29B 89.12(17) . .
O26 Zn8 O29B 83.35(16) 1_545 .
O27 Zn8 O28 81.1(2) . .
O26 Zn8 O28 176.6(2) 2_676 .
O24 Zn8 O28 89.4(2) . .
O26 Zn8 O28 97.2(2) 1_545 .
O29B Zn8 O28 82.5(3) . .
O29A Zn8 Zn8 116.1(2) . 2_666
O27 Zn8 Zn8 97.59(8) . 2_666
O26 Zn8 Zn8 41.12(7) 2_676 2_666
O24 Zn8 Zn8 132.49(8) . 2_666
O26 Zn8 Zn8 40.73(9) 1_545 2_666
O29B Zn8 Zn8 92.59(16) . 2_666
O28 Zn8 Zn8 137.88(19) . 2_666
O35 C139 N3 123.9(5) . .
O35 C139 H139 118.1 . .
N3 C139 H139 118.1 . .
N3 C140 H14A 109.5 . .
N3 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
N3 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
N3 C141 H14D 109.5 . .
N3 C141 H14E 109.5 . .
H14D C141 H14E 109.5 . .
N3 C141 H14F 109.5 . .
H14D C141 H14F 109.5 . .
H14E C141 H14F 109.5 . .
C139 N3 C140 121.0(4) . .
C139 N3 C141 119.0(5) . .
C140 N3 C141 119.6(4) . .
C139 O35 Zn3 117.7(3) . .
O36 C142 N4 126.7(10) . .
O36 C142 H142 116.7 . .
N4 C142 H142 116.7 . .
C142 N4 C144 121.6(8) . .
C142 N4 C143 120.0(7) . .
C144 N4 C143 118.3(8) . .
N4 C143 H14P 109.5 . .
N4 C143 H14Q 109.5 . .
H14P C143 H14Q 109.5 . .
N4 C143 H14R 109.5 . .
H14P C143 H14R 109.5 . .
H14Q C143 H14R 109.5 . .
N4 C144 H14S 109.5 . .
N4 C144 H14T 109.5 . .
H14S C144 H14T 109.5 . .
N4 C144 H14U 109.5 . .
H14S C144 H14U 109.5 . .
H14T C144 H14U 109.5 . .
O37 C145 N5 126.5(5) . .
O37 C145 H145 116.8 . .
N5 C145 H145 116.8 . .
C145 N5 C147 122.6(5) . .
C145 N5 C146 119.7(5) . .
C147 N5 C146 117.3(5) . .
N5 C146 H14J 109.5 . .
N5 C146 H14K 109.5 . .
H14J C146 H14K 109.5 . .
N5 C146 H14L 109.5 . .
H14J C146 H14L 109.5 . .
H14K C146 H14L 109.5 . .
N5 C147 H14M 109.5 . .
N5 C147 H14N 109.5 . .
H14M C147 H14N 109.5 . .
N5 C147 H14O 109.5 . .
H14M C147 H14O 109.5 . .
H14N C147 H14O 109.5 . .
O38 C148 N6 122.1(4) . .
O38 C148 H148 119.0 . .
N6 C148 H148 119.0 . .
C148 N6 C150 126.3(5) . .
C148 N6 C149 121.0(4) . .
C150 N6 C149 112.6(5) . .
N6 C149 H14G 109.5 . .
N6 C149 H14H 109.5 . .
H14G C149 H14H 109.5 . .
N6 C149 H14I 109.5 . .
H14G C149 H14I 109.5 . .
H14H C149 H14I 109.5 . .
N6 C150 H15G 109.5 . .
N6 C150 H15H 109.5 . .
H15G C150 H15H 109.5 . .
N6 C150 H15I 109.5 . .
H15G C150 H15I 109.5 . .
H15H C150 H15I 109.5 . .
O41 C157 N9 124.9(14) . .
O41 C157 H157 117.5 . .
N9 C157 H157 117.6 . .
C157 N9 C158 124.8(13) . .
C157 N9 C159 121.0(14) . .
C158 N9 C159 114.0(12) . .
N9 C158 H15A 109.4 . .
N9 C158 H15B 109.5 . .
H15A C158 H15B 109.5 . .
N9 C158 H15C 109.6 . .
H15A C158 H15C 109.5 . .
H15B C158 H15C 109.5 . .
N9 C159 H15D 109.5 . .
N9 C159 H15E 109.6 . .
H15D C159 H15E 109.5 . .
N9 C159 H15F 109.3 . .
H15D C159 H15F 109.5 . .
H15E C159 H15F 109.5 . .
O43 C163 N11 120.8(13) . .
O43 C163 H163 119.6 . .
N11 C163 H163 119.6 . .
C163 N11 C165 120.9(10) . .
C163 N11 C164 125.0(12) . .
C165 N11 C164 113.9(11) . .
N11 C164 H16G 109.5 . .
N11 C164 H16H 109.5 . .
H16G C164 H16H 109.5 . .
N11 C164 H16I 109.5 . .
H16G C164 H16I 109.5 . .
H16H C164 H16I 109.5 . .
N11 C165 H16J 109.5 . .
N11 C165 H16K 109.5 . .
H16J C165 H16K 109.5 . .
N11 C165 H16L 109.5 . .
H16J C165 H16L 109.5 . .
H16K C165 H16L 109.5 . .
O44 C166 N12 119.2(14) . .
O44 C166 H166 120.4 . .
N12 C166 H166 120.4 . .
C166 N12 C168 125.7(18) . .
C166 N12 C167 116.3(15) . .
C168 N12 C167 117.3(16) . .
N12 C167 H16A 109.5 . .
N12 C167 H16B 109.5 . .
H16A C167 H16B 109.5 . .
N12 C167 H16C 109.5 . .
H16A C167 H16C 109.5 . .
H16B C167 H16C 109.5 . .
N12 C168 H16D 109.5 . .
N12 C168 H16E 109.5 . .
H16D C168 H16E 109.5 . .
N12 C168 H16F 109.5 . .
H16D C168 H16F 109.5 . .
H16E C168 H16F 109.5 . .
O45 C169 N13 125(2) . .
O45 C169 H169 117.5 . .
N13 C169 H169 117.5 . .
C169 N13 C171 122.9(18) . .
C169 N13 C170 126.9(18) . .
C171 N13 C170 110.2(17) . .
N13 C170 H17J 109.5 . .
N13 C170 H17K 109.5 . .
H17J C170 H17K 109.5 . .
N13 C170 H17L 109.5 . .
H17J C170 H17L 109.5 . .
H17K C170 H17L 109.5 . .
N13 C171 H17M 109.5 . .
N13 C171 H17N 109.5 . .
H17M C171 H17N 109.5 . .
N13 C171 H17O 109.5 . .
H17M C171 H17O 109.5 . .
H17N C171 H17O 109.5 . .
O46 C172 N14 119.6(18) . .
O46 C172 H172 120.2 . .
N14 C172 H172 120.2 . .
C172 N14 C174 118.3(15) . .
C172 N14 C173 128.7(16) . .
C174 N14 C173 110.3(15) . .
N14 C173 H17D 109.5 . .
N14 C173 H17E 109.5 . .
H17D C173 H17E 109.5 . .
N14 C173 H17F 109.5 . .
H17D C173 H17F 109.5 . .
H17E C173 H17F 109.5 . .
N14 C174 H17G 109.5 . .
N14 C174 H17H 109.5 . .
H17G C174 H17H 109.5 . .
N14 C174 H17I 109.5 . .
H17G C174 H17I 109.5 . .
H17H C174 H17I 109.5 . .
O47 C175 N15 140(3) . .
C175 N15 C177 126(2) . .
C175 N15 C176 119.8(19) . .
C177 N15 C176 108.7(18) . .
N15 C176 H17P 109.5 . .
N15 C176 H17Q 109.5 . .
H17P C176 H17Q 109.5 . .
N15 C176 H17R 109.4 . .
H17P C176 H17R 109.5 . .
H17Q C176 H17R 109.5 . .
N15 C177 H17S 109.4 . .
N15 C177 H17T 109.5 . .
H17S C177 H17T 109.5 . .
N15 C177 H17U 109.5 . .
H17S C177 H17U 109.5 . .
H17T C177 H17U 109.5 . .
O48 C178 N16 124.2(8) . .
O48 C178 H178 117.9 . .
N16 C178 H178 117.9 . .
C178 N16 C180 118.8(9) . .
C178 N16 C179 126.5(8) . .
C180 N16 C179 114.3(7) . .
N16 C179 H17A 109.5 . .
N16 C179 H17B 109.5 . .
H17A C179 H17B 109.5 . .
N16 C179 H17C 109.5 . .
H17A C179 H17C 109.5 . .
H17B C179 H17C 109.5 . .
N16 C180 H18T 109.5 . .
N16 C180 H18U 109.5 . .
H18T C180 H18U 109.5 . .
N16 C180 H18V 109.5 . .
H18T C180 H18V 109.5 . .
H18U C180 H18V 109.5 . .
O49 C181 N17 122.4(9) . .
O49 C181 H181 118.8 . .
N17 C181 H181 118.8 . .
C181 N17 C182 125.2(8) . .
N17 C182 H18N 109.5 . .
N17 C182 H18O 109.5 . .
H18N C182 H18O 109.5 . .
N17 C182 H18P 109.5 . .
H18N C182 H18P 109.5 . .
H18O C182 H18P 109.5 . .
O50 C184 N18 123.6(10) . .
O50 C184 H184 118.2 . .
N18 C184 H184 118.2 . .
C184 N18 C186 124.3(9) . .
C184 N18 C185 121.6(8) . .
C186 N18 C185 114.1(8) . .
N18 C185 H18H 109.5 . .
N18 C185 H18I 109.5 . .
H18H C185 H18I 109.5 . .
N18 C185 H18J 109.5 . .
H18H C185 H18J 109.5 . .
H18I C185 H18J 109.5 . .
N18 C186 H18K 109.5 . .
N18 C186 H18L 109.5 . .
H18K C186 H18L 109.5 . .
N18 C186 H18M 109.5 . .
H18K C186 H18M 109.5 . .
H18L C186 H18M 109.5 . .
Zn8 O29B H29A 109.5 . .
Zn8 O29B H29B 109.1 . .
H29A O29B H29B 109.4 . .
Zn8 O29A H29C 110.4 . .
Zn8 O29A H29D 109.6 . .
H29C O29A H29D 108.7 . .
O52 C190 N20 126.6(19) . .
O52 C190 H1G 116.7 . .
N20 C190 H1G 116.7 . .
C191 N20 C190 118.2(14) . .
C191 N20 C192 121.6(15) . .
C190 N20 C192 120.0(13) . .
N20 C191 H1HA 109.5 . .
N20 C191 H1HB 109.5 . .
H1HA C191 H1HB 109.5 . .
N20 C191 H1HC 109.5 . .
H1HA C191 H1HC 109.5 . .
H1HB C191 H1HC 109.5 . .
N20 C192 H1IA 109.5 . .
N20 C192 H1IB 109.5 . .
H1IA C192 H1IB 109.5 . .
N20 C192 H1IC 109.5 . .
H1IA C192 H1IC 109.5 . .
H1IB C192 H1IC 109.5 . .
O40 C154 N8 126.0 . .
O40 C154 H1M 117.0 . .
N8 C154 H1M 117.0 . .
C154 N8 C156 121.8 . .
C154 N8 C155 120.5 . .
C156 N8 C155 117.7 . .
N8 C155 H1NA 109.5 . .
N8 C155 H1NB 109.5 . .
H1NA C155 H1NB 109.5 . .
N8 C155 H1NC 109.5 . .
H1NA C155 H1NC 109.5 . .
H1NB C155 H1NC 109.5 . .
N8 C156 H1OA 109.5 . .
N8 C156 H1OB 109.5 . .
H1OA C156 H1OB 109.5 . .
N8 C156 H1OC 109.5 . .
H1OA C156 H1OC 109.5 . .
H1OB C156 H1OC 109.5 . .
O42 C160 N10 126.0 . .
O42 C160 H1A 117.0 . .
N10 C160 H1A 117.0 . .
C160 N10 C162 121.8 . .
C160 N10 C161 120.5 . .
C162 N10 C161 117.7 . .
N10 C162 H1CA 109.5 . .
N10 C162 H1CB 109.5 . .
H1CA C162 H1CB 109.5 . .
N10 C162 H1CC 109.5 . .
H1CA C162 H1CC 109.5 . .
H1CB C162 H1CC 109.5 . .
O39 C151 N7 125.9 . .
O39 C151 H1D 117.0 . .
N7 C151 H1D 117.0 . .
C151 N7 C153 121.8 . .
C151 N7 C152 120.6 . .
C153 N7 C152 117.7 . .
N7 C152 H1EA 109.5 . .
N7 C152 H1EB 109.5 . .
H1EA C152 H1EB 109.5 . .
N7 C152 H1EC 109.5 . .
H1EA C152 H1EC 109.5 . .
H1EB C152 H1EC 109.5 . .
N7 C153 H1FA 109.5 . .
N7 C153 H1FB 109.5 . .
H1FA C153 H1FB 109.5 . .
N7 C153 H1FC 109.5 . .
H1FA C153 H1FC 109.5 . .
H1FB C153 H1FC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(8) .
C1 C6 1.398(7) .
C1 H1 0.9500 .
C2 C3 1.369(8) .
C2 H2 0.9500 .
C3 C4 1.397(8) .
C3 H3 0.9500 .
C4 C5 1.408(6) .
C4 H4 0.9500 .
C5 C6 1.410(5) .
C5 C8 1.505(6) .
C6 C7 1.512(6) .
C7 C9 1.509(7) .
C7 C15 1.515(5) .
C7 H7 1.0000 .
C8 C16 1.520(5) .
C8 C14 1.540(7) .
C8 H8 1.0000 .
C9 C10 1.386(7) .
C9 C14 1.405(6) .
C10 C11 1.364(8) .
C10 H10 0.9500 .
C11 C12 1.400(8) .
C11 H11 0.9500 .
C12 C13 1.416(8) .
C12 H12 0.9500 .
C13 C14 1.352(7) .
C13 H13 0.9500 .
C15 C20 1.381(4) .
C15 C16 1.404(4) .
C16 C17 1.379(5) .
C17 C18 1.384(4) .
C17 C22 1.484(4) .
C18 C19 1.371(5) .
C18 H18 0.9500 .
C19 C20 1.397(5) .
C19 H19 0.9500 .
C20 C21 1.497(4) .
C21 O2 1.230(4) .
C21 O1 1.258(4) .
C22 O4 1.244(4) .
C22 O3 1.269(4) .
C23 C24 1.372(5) .
C23 C28 1.382(5) .
C23 C29 1.514(5) .
C24 C25 1.373(6) .
C24 H24 0.9500 .
C25 C26 1.390(6) .
C25 H25 0.9500 .
C26 C27 1.377(6) .
C26 H26 0.9500 .
C27 C28 1.371(5) .
C27 H27 0.9500 .
C28 C30 1.521(5) .
C29 C31 1.520(5) .
C29 C37 1.546(5) .
C29 H29 1.0000 .
C30 C32 1.507(6) .
C30 C38 1.521(5) .
C30 H30 1.0000 .
C31 C32 1.389(5) .
C31 C36 1.390(6) .
C32 C33 1.392(5) .
C33 C34 1.386(7) .
C33 H33 0.9500 .
C34 C35 1.379(7) .
C34 H34 0.9500 .
C35 C36 1.402(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.380(5) .
C37 C38 1.400(5) .
C38 C39 1.398(5) .
C39 C40 1.385(6) .
C39 C44 1.501(6) .
C40 C41 1.375(6) .
C40 H40 0.9500 .
C41 C42 1.397(5) .
C41 H41 0.9500 .
C42 C43 1.494(5) .
C43 O10 1.241(4) .
C43 O9 1.263(4) .
C44 O16 1.216(5) .
C44 O17 1.277(5) .
C45 C46 1.374(6) .
C45 C50 1.391(5) .
C45 C51 1.514(5) .
C46 C47 1.374(6) .
C46 H46 0.9500 .
C47 C48 1.380(7) .
C47 H47 0.9500 .
C48 C49 1.359(7) .
C48 H48 0.9500 .
C49 C50 1.373(6) .
C49 H49 0.9500 .
C50 C52 1.507(5) .
C51 C53 1.508(6) .
C51 C59 1.535(5) .
C51 H51 1.0000 .
C52 C60 1.531(5) .
C52 C58 1.534(5) .
C52 H52 1.0000 .
C53 C58 1.386(5) .
C53 C54 1.392(6) .
C54 C55 1.398(7) .
C54 H54 0.9500 .
C55 C56 1.370(7) .
C55 H55 0.9500 .
C56 C57 1.412(7) .
C56 H56 0.9500 .
C57 C58 1.372(6) .
C57 H57 0.9500 .
C59 C64 1.382(5) .
C59 C60 1.401(4) .
C60 C61 1.400(4) .
C61 C62 1.406(4) .
C61 C66 1.486(4) .
C62 C63 1.366(4) .
C62 H62 0.9500 .
C63 C64 1.417(5) .
C63 H63 0.9500 .
C64 C65 1.491(4) .
C65 O13 1.248(5) .
C65 O12 1.272(5) .
C66 O14 1.239(4) .
C66 O15 1.249(4) .
C67 C68 1.385(5) .
C67 C72 1.414(5) .
C67 C73 1.516(5) .
C68 C69 1.394(6) .
C68 H68 0.9500 .
C69 C70 1.372(6) .
C69 H69 0.9500 .
C70 C71 1.399(5) .
C70 H70 0.9500 .
C71 C72 1.393(5) .
C71 H71 0.9500 .
C72 C74 1.515(5) .
C73 C82 1.521(4) .
C73 C75 1.532(5) .
C73 H73 1.0000 .
C74 C76 1.512(5) .
C74 C83 1.527(4) .
C74 H74 1.0000 .
C75 C80 1.359(5) .
C75 C76 1.403(5) .
C76 C77 1.404(5) .
C77 C78 1.366(6) .
C77 H77 0.9500 .
C78 C79 1.391(7) .
C78 H78 0.9500 .
C79 C80 1.415(6) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C86 1.382(5) .
C81 C82 1.396(4) .
C81 C87 1.503(5) .
C82 C83 1.399(4) .
C83 C84 1.365(4) .
C84 C85 1.392(4) .
C84 C88 1.500(5) .
C85 C86 1.393(5) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 O21 1.237(4) .
C87 O20 1.279(4) .
C88 O6 1.232(4) .
C88 O32 1.268(4) 2_565
C89 C90 1.378(5) .
C89 C94 1.404(5) 1_666
C89 C95 1.522(4) .
C90 C91 1.399(5) .
C90 H90 0.9500 .
C91 C92 1.379(5) .
C91 H91 0.9500 .
C92 C93 1.395(5) .
C92 H92 0.9500 .
C93 C94 1.387(5) 1_666
C93 H93 0.9500 .
C94 C93 1.387(5) 1_444
C94 C89 1.404(5) 1_444
C94 C96 1.536(4) .
C95 C103 1.515(4) .
C95 C97 1.517(6) .
C95 H95 1.0000 .
C96 C102 1.495(5) .
C96 C104 1.549(5) .
C96 H96 1.0000 .
C97 C98 1.372(6) .
C97 C102 1.381(6) 1_666
C98 C99 1.400(9) .
C98 H98 0.9500 .
C99 C100 1.386(10) .
C99 H99 0.9500 .
C100 C101 1.379(8) .
C100 H100 0.9500 .
C101 C102 1.387(6) 1_666
C101 H101 0.9500 .
C102 C97 1.381(6) 1_444
C102 C101 1.387(6) 1_444
C103 C108 1.395(5) .
C103 C104 1.420(4) 1_666
C104 C105 1.373(4) .
C104 C103 1.420(4) 1_444
C105 C106 1.402(5) .
C105 C110 1.513(4) .
C106 C107 1.388(4) .
C106 H106 0.9500 .
C107 C108 1.397(4) 1_444
C107 H107 0.9500 .
C108 C107 1.398(4) 1_666
C108 C109 1.514(4) .
C109 O23 1.249(4) .
C109 O24 1.251(4) 2_676
C110 O19 1.241(4) .
C110 O22 1.257(4) 2_475
C111 C116 1.396(5) .
C111 C112 1.398(6) .
C111 C117 1.533(5) .
C112 C113 1.383(6) .
C112 H112 0.9500 .
C113 C114 1.372(7) .
C113 H113 0.9500 .
C114 C115 1.414(7) .
C114 H114 0.9500 .
C115 C116 1.380(5) .
C115 H115 0.9500 .
C116 C118 1.538(6) .
C117 C119 1.495(6) .
C117 C125 1.535(5) .
C117 H117 1.0000 .
C118 C120 1.499(5) .
C118 C126 1.520(5) .
C118 H118 1.0000 .
C119 C124 1.376(6) .
C119 C120 1.399(6) .
C120 C121 1.381(6) .
C121 C122 1.356(7) .
C121 H121 0.9500 .
C122 C123 1.374(9) .
C122 H122 0.9500 .
C123 C124 1.373(8) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C125 C130 1.372(5) .
C125 C126 1.418(5) .
C126 C127 1.386(5) .
C127 C128 1.408(5) .
C127 C132 1.491(4) .
C128 C129 1.374(5) .
C128 H128 0.9500 .
C129 C130 1.406(5) .
C129 H129 0.9500 .
C130 C131 1.498(5) .
C131 O30 1.247(4) .
C131 O31 1.275(4) .
C132 O27 1.259(4) .
C132 O25 1.275(4) .
C136 O34 1.189(6) .
C136 N2 1.339(6) .
C136 H136 0.9500 .
C138 N2 1.460(9) .
C138 H13A 0.9800 .
C138 H13B 0.9800 .
C138 H13C 0.9800 .
C137 N2 1.382(7) .
C137 H13D 0.9800 .
C137 H13E 0.9800 .
C137 H13F 0.9800 .
C133 O33 1.205(5) .
C133 N1 1.325(6) .
C133 H133 0.9500 .
C134 N1 1.411(7) .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C135 N1 1.474(7) .
C135 H13J 0.9800 .
C135 H13K 0.9800 .
C135 H13L 0.9800 .
O1 Zn1 1.954(2) .
O2 Zn2 2.058(2) .
O3 Zn4 1.966(2) .
O4 Zn3 2.069(2) .
O5 Zn1 1.903(2) .
O5 Zn2 2.055(2) 2_565
O5 Zn2 2.126(2) .
O5 H5 1.08(7) .
O6 Zn2 2.069(2) .
O7 Zn2 2.099(2) .
O7 H7A 0.9034 .
O7 H7B 0.9030 .
O8 Zn4 1.963(2) .
O8 Zn3 2.090(2) .
O8 Zn3 2.106(2) 2_576
O8 H8A 1.0000 .
O9 Zn4 1.924(3) .
O10 Zn3 2.104(2) .
O11 Zn3 2.049(2) .
O11 H11A 0.8827 .
O11 H11B 0.8830 .
O12 Zn4 1.910(2) .
O14 Zn5 1.977(2) .
O15 Zn6 1.975(2) .
O17 Zn7 1.891(3) .
O18 Zn6 1.917(2) 2_475
O18 Zn5 2.034(2) 2_475
O18 Zn5 2.123(2) .
O18 H18A 0.82(7) .
O19 Zn5 1.970(2) .
O20 Zn6 1.924(2) 1_545
O22 C110 1.257(4) 2_475
O22 Zn6 1.976(2) .
O23 Zn7 1.956(2) .
O24 C109 1.251(4) 2_676
O24 Zn8 2.074(2) .
O26 Zn7 1.934(3) .
O26 Zn8 2.069(3) 2_676
O26 Zn8 2.085(2) 1_565
O26 H26A 0.86(7) .
O25 Zn7 1.957(2) 1_545
O27 Zn8 1.996(2) .
O28 Zn8 2.304(8) .
O28 H28A 0.9789 .
O28 H28B 0.9808 .
O31 Zn1 1.929(2) .
O32 C88 1.268(4) 2_565
O32 Zn1 1.945(2) .
O34 Zn5 2.099(3) .
O33 Zn2 2.124(2) .
Zn2 O5 2.055(2) 2_565
Zn2 Zn2 3.1498(8) 2_565
Zn3 O8 2.106(2) 2_576
Zn3 O35 2.131(3) .
Zn5 O18 2.034(2) 2_475
Zn5 Zn6 3.1334(7) .
Zn6 O18 1.917(2) 2_475
Zn6 O20 1.924(2) 1_565
Zn7 O25 1.957(2) 1_565
Zn8 O29A 1.846(6) .
Zn8 O26 2.069(3) 2_676
Zn8 O26 2.085(2) 1_545
Zn8 O29B 2.200(5) .
Zn8 Zn8 3.1389(11) 2_666
C139 O35 1.234(4) .
C139 N3 1.328(5) .
C139 H139 0.9500 .
C140 N3 1.441(8) .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 N3 1.470(6) .
C141 H14D 0.9800 .
C141 H14E 0.9800 .
C141 H14F 0.9800 .
O36 C142 1.238(9) .
C142 N4 1.338(9) .
C142 H142 0.9500 .
N4 C144 1.432(8) .
N4 C143 1.445(8) .
C143 H14P 0.9800 .
C143 H14Q 0.9800 .
C143 H14R 0.9800 .
C144 H14S 0.9800 .
C144 H14T 0.9800 .
C144 H14U 0.9800 .
O37 C145 1.222(5) .
C145 N5 1.307(6) .
C145 H145 0.9500 .
N5 C147 1.425(7) .
N5 C146 1.433(7) .
C146 H14J 0.9800 .
C146 H14K 0.9800 .
C146 H14L 0.9800 .
C147 H14M 0.9800 .
C147 H14N 0.9800 .
C147 H14O 0.9800 .
O38 C148 1.281(6) .
C148 N6 1.290(6) .
C148 H148 0.9500 .
N6 C150 1.427(6) .
N6 C149 1.467(6) .
C149 H14G 0.9800 .
C149 H14H 0.9800 .
C149 H14I 0.9800 .
C150 H15G 0.9800 .
C150 H15H 0.9800 .
C150 H15I 0.9800 .
O41 C157 1.175(12) .
C157 N9 1.326(11) .
C157 H157 0.9500 .
N9 C158 1.410(12) .
N9 C159 1.419(13) .
C158 H15A 0.9800 .
C158 H15B 0.9800 .
C158 H15C 0.9800 .
C159 H15D 0.9800 .
C159 H15E 0.9800 .
C159 H15F 0.9800 .
O43 C163 1.198(11) .
C163 N11 1.335(11) .
C163 H163 0.9500 .
N11 C165 1.419(10) .
N11 C164 1.450(12) .
C164 H16G 0.9800 .
C164 H16H 0.9800 .
C164 H16I 0.9800 .
C165 H16J 0.9800 .
C165 H16K 0.9800 .
C165 H16L 0.9800 .
O44 C166 1.218(13) .
C166 N12 1.349(13) .
C166 H166 0.9500 .
N12 C168 1.428(13) .
N12 C167 1.462(14) .
C167 H16A 0.9800 .
C167 H16B 0.9800 .
C167 H16C 0.9800 .
C168 H16D 0.9800 .
C168 H16E 0.9800 .
C168 H16F 0.9800 .
O45 C169 1.239(14) .
C169 N13 1.326(13) .
C169 H169 0.9500 .
N13 C171 1.401(14) .
N13 C170 1.408(14) .
C170 H17J 0.9800 .
C170 H17K 0.9800 .
C170 H17L 0.9800 .
C171 H17M 0.9800 .
C171 H17N 0.9800 .
C171 H17O 0.9800 .
O46 C172 1.231(13) .
C172 N14 1.317(13) .
C172 H172 0.9500 .
N14 C174 1.400(12) .
N14 C173 1.440(13) .
C173 H17D 0.9800 .
C173 H17E 0.9800 .
C173 H17F 0.9800 .
C174 H17G 0.9800 .
C174 H17H 0.9800 .
C174 H17I 0.9800 .
O47 C175 1.218(14) .
C175 N15 1.318(14) .
N15 C177 1.394(14) .
N15 C176 1.493(14) .
C176 H17P 0.9800 .
C176 H17Q 0.9800 .
C176 H17R 0.9800 .
C177 H17S 0.9800 .
C177 H17T 0.9800 .
C177 H17U 0.9800 .
O48 C178 1.242(9) .
C178 N16 1.370(8) .
C178 H178 0.9500 .
N16 C180 1.425(10) .
N16 C179 1.494(10) .
C179 H17A 0.9800 .
C179 H17B 0.9800 .
C179 H17C 0.9800 .
C180 H18T 0.9800 .
C180 H18U 0.9800 .
C180 H18V 0.9800 .
O49 C181 1.218(11) .
C181 N17 1.341(11) .
C181 H181 0.9500 .
N17 C182 1.422(12) .
C182 H18N 0.9800 .
C182 H18O 0.9800 .
C182 H18P 0.9800 .
O50 C184 1.219(9) .
C184 N18 1.356(8) .
C184 H184 0.9500 .
N18 C186 1.395(8) .
N18 C185 1.470(8) .
C185 H18H 0.9800 .
C185 H18I 0.9800 .
C185 H18J 0.9800 .
C186 H18K 0.9800 .
C186 H18L 0.9800 .
C186 H18M 0.9800 .
O29B H29A 0.8711 .
O29B H29B 0.8712 .
O29A H29C 0.8814 .
O29A H29D 0.8807 .
O52 C190 1.192(16) .
C190 N20 1.40(2) .
C190 H1G 0.9500 .
N20 C191 1.378(17) .
N20 C192 1.42(2) .
C191 H1HA 0.9800 .
C191 H1HB 0.9800 .
C191 H1HC 0.9800 .
C192 H1IA 0.9800 .
C192 H1IB 0.9800 .
C192 H1IC 0.9800 .
O40 C154 1.2160 .
C154 N8 1.3631 .
C154 H1M 0.9500 .
N8 C156 1.4504 .
N8 C155 1.4531 .
C155 H1NA 0.9800 .
C155 H1NB 0.9800 .
C155 H1NC 0.9800 .
C156 H1OA 0.9800 .
C156 H1OB 0.9800 .
C156 H1OC 0.9800 .
O42 C160 1.2159 .
C160 N10 1.3624 .
C160 H1A 0.9500 .
N10 C162 1.4508 .
N10 C161 1.4525 .
C162 H1CA 0.9800 .
C162 H1CB 0.9800 .
C162 H1CC 0.9800 .
O39 C151 1.2168 .
C151 N7 1.3628 .
C151 H1D 0.9500 .
N7 C153 1.4506 .
N7 C152 1.4531 .
C152 H1EA 0.9800 .
C152 H1EB 0.9800 .
C152 H1EC 0.9800 .
C153 H1FA 0.9800 .
C153 H1FB 0.9800 .
C153 H1FC 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.1(11) . .
C1 C2 C3 C4 1.7(12) . .
C2 C3 C4 C5 -1.2(10) . .
C3 C4 C5 C6 0.2(8) . .
C3 C4 C5 C8 179.3(5) . .
C2 C1 C6 C5 0.0(9) . .
C2 C1 C6 C7 179.5(6) . .
C4 C5 C6 C1 0.5(7) . .
C8 C5 C6 C1 -178.8(5) . .
C4 C5 C6 C7 -179.1(4) . .
C8 C5 C6 C7 1.6(6) . .
C1 C6 C7 C9 -124.8(5) . .
C5 C6 C7 C9 54.7(5) . .
C1 C6 C7 C15 123.7(5) . .
C5 C6 C7 C15 -56.8(5) . .
C4 C5 C8 C16 -124.0(5) . .
C6 C5 C8 C16 55.3(5) . .
C4 C5 C8 C14 125.4(5) . .
C6 C5 C8 C14 -55.4(5) . .
C6 C7 C9 C10 126.4(5) . .
C15 C7 C9 C10 -121.7(5) . .
C6 C7 C9 C14 -55.0(4) . .
C15 C7 C9 C14 56.8(4) . .
C14 C9 C10 C11 0.8(8) . .
C7 C9 C10 C11 179.3(5) . .
C9 C10 C11 C12 0.8(9) . .
C10 C11 C12 C13 -2.3(10) . .
C11 C12 C13 C14 2.1(10) . .
C12 C13 C14 C9 -0.5(8) . .
C12 C13 C14 C8 179.8(5) . .
C10 C9 C14 C13 -1.0(7) . .
C7 C9 C14 C13 -179.6(4) . .
C10 C9 C14 C8 178.8(4) . .
C7 C9 C14 C8 0.1(5) . .
C5 C8 C14 C13 -125.4(5) . .
C16 C8 C14 C13 123.2(5) . .
C5 C8 C14 C9 54.9(4) . .
C16 C8 C14 C9 -56.5(5) . .
C9 C7 C15 C20 119.9(4) . .
C6 C7 C15 C20 -126.4(4) . .
C9 C7 C15 C16 -58.5(4) . .
C6 C7 C15 C16 55.2(5) . .
C20 C15 C16 C17 0.1(6) . .
C7 C15 C16 C17 178.6(4) . .
C20 C15 C16 C8 -177.2(4) . .
C7 C15 C16 C8 1.4(5) . .
C5 C8 C16 C17 126.0(4) . .
C14 C8 C16 C17 -122.1(4) . .
C5 C8 C16 C15 -56.9(4) . .
C14 C8 C16 C15 55.0(4) . .
C15 C16 C17 C18 -0.7(6) . .
C8 C16 C17 C18 176.2(4) . .
C15 C16 C17 C22 177.5(4) . .
C8 C16 C17 C22 -5.6(6) . .
C16 C17 C18 C19 1.5(6) . .
C22 C17 C18 C19 -176.8(3) . .
C17 C18 C19 C20 -1.7(6) . .
C16 C15 C20 C19 -0.2(6) . .
C7 C15 C20 C19 -178.6(4) . .
C16 C15 C20 C21 177.0(4) . .
C7 C15 C20 C21 -1.3(6) . .
C18 C19 C20 C15 1.0(6) . .
C18 C19 C20 C21 -176.4(3) . .
C15 C20 C21 O2 166.1(4) . .
C19 C20 C21 O2 -16.6(5) . .
C15 C20 C21 O1 -13.2(5) . .
C19 C20 C21 O1 164.1(3) . .
C16 C17 C22 O4 -28.8(6) . .
C18 C17 C22 O4 149.4(4) . .
C16 C17 C22 O3 153.1(4) . .
C18 C17 C22 O3 -28.6(5) . .
C28 C23 C24 C25 0.5(6) . .
C29 C23 C24 C25 178.9(4) . .
C23 C24 C25 C26 -1.3(7) . .
C24 C25 C26 C27 1.4(8) . .
C25 C26 C27 C28 -0.6(8) . .
C26 C27 C28 C23 -0.2(7) . .
C26 C27 C28 C30 -179.1(4) . .
C24 C23 C28 C27 0.2(6) . .
C29 C23 C28 C27 -178.4(4) . .
C24 C23 C28 C30 179.4(4) . .
C29 C23 C28 C30 0.7(5) . .
C24 C23 C29 C31 125.1(4) . .
C28 C23 C29 C31 -56.4(4) . .
C24 C23 C29 C37 -122.6(4) . .
C28 C23 C29 C37 55.9(4) . .
C27 C28 C30 C32 -126.0(5) . .
C23 C28 C30 C32 55.0(4) . .
C27 C28 C30 C38 120.2(5) . .
C23 C28 C30 C38 -58.8(4) . .
C23 C29 C31 C32 57.4(4) . .
C37 C29 C31 C32 -54.6(4) . .
C23 C29 C31 C36 -123.6(4) . .
C37 C29 C31 C36 124.4(4) . .
C36 C31 C32 C33 -2.2(5) . .
C29 C31 C32 C33 176.8(3) . .
C36 C31 C32 C30 179.1(3) . .
C29 C31 C32 C30 -1.8(4) . .
C38 C30 C32 C31 58.0(4) . .
C28 C30 C32 C31 -53.9(4) . .
C38 C30 C32 C33 -120.5(4) . .
C28 C30 C32 C33 127.6(4) . .
C31 C32 C33 C34 0.8(6) . .
C30 C32 C33 C34 179.2(4) . .
C32 C33 C34 C35 1.7(6) . .
C33 C34 C35 C36 -2.8(6) . .
C32 C31 C36 C35 1.2(6) . .
C29 C31 C36 C35 -177.7(4) . .
C34 C35 C36 C31 1.3(6) . .
C23 C29 C37 C42 125.9(4) . .
C31 C29 C37 C42 -121.7(4) . .
C23 C29 C37 C38 -55.3(4) . .
C31 C29 C37 C38 57.1(4) . .
C42 C37 C38 C39 0.6(6) . .
C29 C37 C38 C39 -178.2(4) . .
C42 C37 C38 C30 176.5(3) . .
C29 C37 C38 C30 -2.3(5) . .
C32 C30 C38 C39 120.7(4) . .
C28 C30 C38 C39 -125.9(4) . .
C32 C30 C38 C37 -54.9(4) . .
C28 C30 C38 C37 58.5(4) . .
C37 C38 C39 C40 -0.2(6) . .
C30 C38 C39 C40 -175.4(4) . .
C37 C38 C39 C44 -178.2(4) . .
C30 C38 C39 C44 6.6(7) . .
C38 C39 C40 C41 0.4(7) . .
C44 C39 C40 C41 178.6(4) . .
C39 C40 C41 C42 -1.2(8) . .
C38 C37 C42 C41 -1.4(6) . .
C29 C37 C42 C41 177.3(4) . .
C38 C37 C42 C43 -179.2(3) . .
C29 C37 C42 C43 -0.5(6) . .
C40 C41 C42 C37 1.6(7) . .
C40 C41 C42 C43 179.6(4) . .
C37 C42 C43 O10 -29.1(6) . .
C41 C42 C43 O10 153.1(4) . .
C37 C42 C43 O9 152.1(4) . .
C41 C42 C43 O9 -25.7(5) . .
C40 C39 C44 O16 -157.5(5) . .
C38 C39 C44 O16 20.5(7) . .
C40 C39 C44 O17 19.6(6) . .
C38 C39 C44 O17 -162.3(4) . .
C50 C45 C46 C47 2.3(7) . .
C51 C45 C46 C47 -179.9(5) . .
C45 C46 C47 C48 -2.6(9) . .
C46 C47 C48 C49 0.5(10) . .
C47 C48 C49 C50 1.8(9) . .
C48 C49 C50 C45 -2.0(7) . .
C48 C49 C50 C52 -179.5(5) . .
C46 C45 C50 C49 -0.1(7) . .
C51 C45 C50 C49 -178.1(4) . .
C46 C45 C50 C52 177.8(4) . .
C51 C45 C50 C52 -0.3(5) . .
C46 C45 C51 C53 125.5(4) . .
C50 C45 C51 C53 -56.6(4) . .
C46 C45 C51 C59 -121.1(4) . .
C50 C45 C51 C59 56.9(4) . .
C49 C50 C52 C60 120.1(5) . .
C45 C50 C52 C60 -57.6(4) . .
C49 C50 C52 C58 -127.3(5) . .
C45 C50 C52 C58 55.0(4) . .
C45 C51 C53 C58 55.6(4) . .
C59 C51 C53 C58 -55.3(4) . .
C45 C51 C53 C54 -122.8(4) . .
C59 C51 C53 C54 126.4(4) . .
C58 C53 C54 C55 -0.4(6) . .
C51 C53 C54 C55 177.8(4) . .
C53 C54 C55 C56 0.3(7) . .
C54 C55 C56 C57 1.1(8) . .
C55 C56 C57 C58 -2.2(7) . .
C56 C57 C58 C53 2.0(6) . .
C56 C57 C58 C52 -177.0(4) . .
C54 C53 C58 C57 -0.7(6) . .
C51 C53 C58 C57 -179.2(3) . .
C54 C53 C58 C52 178.4(3) . .
C51 C53 C58 C52 -0.1(4) . .
C50 C52 C58 C57 123.0(4) . .
C60 C52 C58 C57 -125.9(4) . .
C50 C52 C58 C53 -56.0(4) . .
C60 C52 C58 C53 55.1(4) . .
C53 C51 C59 C64 -126.6(4) . .
C45 C51 C59 C64 121.2(4) . .
C53 C51 C59 C60 56.6(4) . .
C45 C51 C59 C60 -55.6(4) . .
C64 C59 C60 C61 0.9(5) . .
C51 C59 C60 C61 178.0(3) . .
C64 C59 C60 C52 -177.9(3) . .
C51 C59 C60 C52 -0.9(4) . .
C50 C52 C60 C61 -120.7(4) . .
C58 C52 C60 C61 128.1(4) . .
C50 C52 C60 C59 58.1(4) . .
C58 C52 C60 C59 -53.2(4) . .
C59 C60 C61 C62 0.3(5) . .
C52 C60 C61 C62 179.0(3) . .
C59 C60 C61 C66 179.3(3) . .
C52 C60 C61 C66 -2.0(5) . .
C60 C61 C62 C63 -3.0(5) . .
C66 C61 C62 C63 178.1(3) . .
C61 C62 C63 C64 4.3(5) . .
C60 C59 C64 C63 0.3(5) . .
C51 C59 C64 C63 -176.3(3) . .
C60 C59 C64 C65 179.1(3) . .
C51 C59 C64 C65 2.5(6) . .
C62 C63 C64 C59 -2.9(5) . .
C62 C63 C64 C65 178.2(3) . .
C59 C64 C65 O13 52.0(5) . .
C63 C64 C65 O13 -129.2(4) . .
C59 C64 C65 O12 -127.8(4) . .
C63 C64 C65 O12 51.0(5) . .
C60 C61 C66 O14 -143.3(3) . .
C62 C61 C66 O14 35.6(5) . .
C60 C61 C66 O15 37.2(5) . .
C62 C61 C66 O15 -143.8(3) . .
C72 C67 C68 C69 -1.5(5) . .
C73 C67 C68 C69 -179.5(3) . .
C67 C68 C69 C70 0.3(5) . .
C68 C69 C70 C71 0.6(6) . .
C69 C70 C71 C72 -0.1(5) . .
C70 C71 C72 C67 -1.1(5) . .
C70 C71 C72 C74 178.1(3) . .
C68 C67 C72 C71 2.0(5) . .
C73 C67 C72 C71 -179.7(3) . .
C68 C67 C72 C74 -177.3(3) . .
C73 C67 C72 C74 1.0(4) . .
C68 C67 C73 C82 -125.8(4) . .
C72 C67 C73 C82 56.0(4) . .
C68 C67 C73 C75 123.0(4) . .
C72 C67 C73 C75 -55.2(3) . .
C71 C72 C74 C76 -123.6(3) . .
C67 C72 C74 C76 55.6(3) . .
C71 C72 C74 C83 125.7(3) . .
C67 C72 C74 C83 -55.1(3) . .
C67 C73 C75 C80 -123.7(4) . .
C82 C73 C75 C80 124.4(4) . .
C67 C73 C75 C76 55.3(3) . .
C82 C73 C75 C76 -56.7(3) . .
C80 C75 C76 C77 -0.7(5) . .
C73 C75 C76 C77 -179.7(3) . .
C80 C75 C76 C74 179.9(3) . .
C73 C75 C76 C74 0.9(4) . .
C72 C74 C76 C75 -55.7(3) . .
C83 C74 C76 C75 55.5(3) . .
C72 C74 C76 C77 124.9(3) . .
C83 C74 C76 C77 -123.9(3) . .
C75 C76 C77 C78 1.9(5) . .
C74 C76 C77 C78 -178.8(3) . .
C76 C77 C78 C79 -1.7(6) . .
C77 C78 C79 C80 0.3(6) . .
C76 C75 C80 C79 -0.8(5) . .
C73 C75 C80 C79 178.1(3) . .
C78 C79 C80 C75 1.0(6) . .
C86 C81 C82 C83 1.6(5) . .
C87 C81 C82 C83 -178.0(3) . .
C86 C81 C82 C73 178.2(3) . .
C87 C81 C82 C73 -1.5(6) . .
C67 C73 C82 C81 124.7(4) . .
C75 C73 C82 C81 -123.5(4) . .
C67 C73 C82 C83 -58.5(4) . .
C75 C73 C82 C83 53.2(4) . .
C81 C82 C83 C84 -1.0(5) . .
C73 C82 C83 C84 -178.0(3) . .
C81 C82 C83 C74 -179.9(3) . .
C73 C82 C83 C74 3.1(4) . .
C76 C74 C83 C84 122.1(3) . .
C72 C74 C83 C84 -126.0(3) . .
C76 C74 C83 C82 -59.1(4) . .
C72 C74 C83 C82 52.8(4) . .
C82 C83 C84 C85 -1.1(5) . .
C74 C83 C84 C85 177.6(3) . .
C82 C83 C84 C88 174.6(3) . .
C74 C83 C84 C88 -6.6(5) . .
C83 C84 C85 C86 2.6(5) . .
C88 C84 C85 C86 -173.2(3) . .
C82 C81 C86 C85 -0.2(6) . .
C87 C81 C86 C85 179.5(3) . .
C84 C85 C86 C81 -1.9(6) . .
C86 C81 C87 O21 149.3(4) . .
C82 C81 C87 O21 -31.1(5) . .
C86 C81 C87 O20 -30.7(5) . .
C82 C81 C87 O20 149.0(3) . .
C83 C84 C88 O6 137.7(3) . .
C85 C84 C88 O6 -46.6(4) . .
C83 C84 C88 O32 -42.8(5) . 2_565
C85 C84 C88 O32 132.9(3) . 2_565
C94 C89 C90 C91 1.7(5) 1_666 .
C95 C89 C90 C91 -177.6(3) . .
C89 C90 C91 C92 -2.5(6) . .
C90 C91 C92 C93 1.9(6) . .
C91 C92 C93 C94 -0.5(6) . 1_666
C90 C89 C95 C103 -123.5(4) . .
C94 C89 C95 C103 57.2(4) 1_666 .
C90 C89 C95 C97 124.1(4) . .
C94 C89 C95 C97 -55.3(4) 1_666 .
C93 C94 C96 C102 -122.6(4) 1_444 .
C89 C94 C96 C102 55.9(4) 1_444 .
C93 C94 C96 C104 125.6(4) 1_444 .
C89 C94 C96 C104 -55.9(4) 1_444 .
C103 C95 C97 C98 125.5(4) . .
C89 C95 C97 C98 -122.5(4) . .
C103 C95 C97 C102 -56.7(4) . 1_666
C89 C95 C97 C102 55.3(4) . 1_666
C102 C97 C98 C99 -1.6(6) 1_666 .
C95 C97 C98 C99 176.1(4) . .
C97 C98 C99 C100 0.1(8) . .
C98 C99 C100 C101 1.5(9) . .
C99 C100 C101 C102 -1.7(8) . 1_666
C94 C96 C102 C97 -56.9(4) . 1_444
C104 C96 C102 C97 53.5(4) . 1_444
C94 C96 C102 C101 120.8(4) . 1_444
C104 C96 C102 C101 -128.8(4) . 1_444
C97 C95 C103 C108 -130.3(3) . .
C89 C95 C103 C108 118.8(3) . .
C97 C95 C103 C104 54.1(3) . 1_666
C89 C95 C103 C104 -56.8(4) . 1_666
C102 C96 C104 C105 128.6(4) . .
C94 C96 C104 C105 -121.2(3) . .
C102 C96 C104 C103 -54.6(4) . 1_444
C94 C96 C104 C103 55.7(3) . 1_444
C103 C104 C105 C106 -3.6(5) 1_444 .
C96 C104 C105 C106 173.1(3) . .
C103 C104 C105 C110 175.6(3) 1_444 .
C96 C104 C105 C110 -7.7(5) . .
C104 C105 C106 C107 2.6(5) . .
C110 C105 C106 C107 -176.6(3) . .
C105 C106 C107 C108 0.6(5) . 1_444
C104 C103 C108 C107 1.7(5) 1_666 1_666
C95 C103 C108 C107 -173.6(3) . 1_666
C104 C103 C108 C109 -178.5(3) 1_666 .
C95 C103 C108 C109 6.2(5) . .
C103 C108 C109 O23 39.7(4) . .
C107 C108 C109 O23 -140.5(3) 1_666 .
C103 C108 C109 O24 -141.7(3) . 2_676
C107 C108 C109 O24 38.2(4) 1_666 2_676
C104 C105 C110 O19 154.3(3) . .
C106 C105 C110 O19 -26.6(4) . .
C104 C105 C110 O22 -27.6(5) . 2_475
C106 C105 C110 O22 151.5(3) . 2_475
C116 C111 C112 C113 0.1(6) . .
C117 C111 C112 C113 179.6(4) . .
C111 C112 C113 C114 -0.3(6) . .
C112 C113 C114 C115 0.4(7) . .
C113 C114 C115 C116 -0.4(7) . .
C114 C115 C116 C111 0.2(6) . .
C114 C115 C116 C118 179.6(4) . .
C112 C111 C116 C115 -0.1(5) . .
C117 C111 C116 C115 -179.7(3) . .
C112 C111 C116 C118 -179.5(3) . .
C117 C111 C116 C118 0.9(4) . .
C116 C111 C117 C119 -55.8(4) . .
C112 C111 C117 C119 124.7(4) . .
C116 C111 C117 C125 56.4(4) . .
C112 C111 C117 C125 -123.1(4) . .
C115 C116 C118 C120 -124.3(4) . .
C111 C116 C118 C120 55.1(4) . .
C115 C116 C118 C126 123.3(4) . .
C111 C116 C118 C126 -57.3(4) . .
C111 C117 C119 C124 -123.6(5) . .
C125 C117 C119 C124 124.0(5) . .
C111 C117 C119 C120 56.8(4) . .
C125 C117 C119 C120 -55.6(4) . .
C124 C119 C120 C121 0.4(7) . .
C117 C119 C120 C121 180.0(4) . .
C124 C119 C120 C118 179.8(4) . .
C117 C119 C120 C118 -0.5(5) . .
C126 C118 C120 C121 -122.8(5) . .
C116 C118 C120 C121 124.6(5) . .
C126 C118 C120 C119 57.8(4) . .
C116 C118 C120 C119 -54.8(4) . .
C119 C120 C121 C122 0.2(8) . .
C118 C120 C121 C122 -179.2(5) . .
C120 C121 C122 C123 0.3(9) . .
C121 C122 C123 C124 -1.3(10) . .
C122 C123 C124 C119 1.8(9) . .
C120 C119 C124 C123 -1.3(7) . .
C117 C119 C124 C123 179.1(5) . .
C119 C117 C125 C130 -123.8(4) . .
C111 C117 C125 C130 123.6(4) . .
C119 C117 C125 C126 54.1(4) . .
C111 C117 C125 C126 -58.5(4) . .
C130 C125 C126 C127 1.3(5) . .
C117 C125 C126 C127 -176.7(3) . .
C130 C125 C126 C118 179.9(3) . .
C117 C125 C126 C118 1.8(4) . .
C120 C118 C126 C127 120.1(4) . .
C116 C118 C126 C127 -126.8(4) . .
C120 C118 C126 C125 -58.3(4) . .
C116 C118 C126 C125 54.8(4) . .
C125 C126 C127 C128 0.6(5) . .
C118 C126 C127 C128 -177.7(4) . .
C125 C126 C127 C132 -178.3(3) . .
C118 C126 C127 C132 3.4(6) . .
C126 C127 C128 C129 -1.9(6) . .
C132 C127 C128 C129 177.1(3) . .
C127 C128 C129 C130 1.4(6) . .
C126 C125 C130 C129 -1.8(5) . .
C117 C125 C130 C129 175.9(4) . .
C126 C125 C130 C131 178.0(3) . .
C117 C125 C130 C131 -4.3(6) . .
C128 C129 C130 C125 0.5(6) . .
C128 C129 C130 C131 -179.4(3) . .
C125 C130 C131 O30 -25.9(6) . .
C129 C130 C131 O30 153.9(4) . .
C125 C130 C131 O31 153.8(4) . .
C129 C130 C131 O31 -26.3(5) . .
C126 C127 C132 O27 32.1(5) . .
C128 C127 C132 O27 -146.8(4) . .
C126 C127 C132 O25 -150.2(4) . .
C128 C127 C132 O25 30.9(5) . .
O33 C133 N1 C134 0.1(8) . .
O33 C133 N1 C135 176.8(5) . .
O34 C136 N2 C137 -1.9(10) . .
O34 C136 N2 C138 179.7(8) . .
O2 C21 O1 Zn1 -0.1(6) . .
C20 C21 O1 Zn1 179.1(2) . .
O1 C21 O2 Zn2 -38.0(5) . .
C20 C21 O2 Zn2 142.7(3) . .
O4 C22 O3 Zn4 1.3(5) . .
C17 C22 O3 Zn4 179.2(2) . .
O3 C22 O4 Zn3 26.1(6) . .
C17 C22 O4 Zn3 -151.8(3) . .
O32 C88 O6 Zn2 9.5(5) 2_565 .
C84 C88 O6 Zn2 -171.0(2) . .
O10 C43 O9 Zn4 6.5(5) . .
C42 C43 O9 Zn4 -174.8(2) . .
O9 C43 O10 Zn3 -1.1(6) . .
C42 C43 O10 Zn3 -179.7(2) . .
O13 C65 O12 Zn4 -3.7(5) . .
C64 C65 O12 Zn4 176.1(2) . .
O15 C66 O14 Zn5 -22.4(5) . .
C61 C66 O14 Zn5 158.3(2) . .
O14 C66 O15 Zn6 9.4(6) . .
C61 C66 O15 Zn6 -171.2(2) . .
O16 C44 O17 Zn7 6.6(6) . .
C39 C44 O17 Zn7 -170.5(3) . .
O22 C110 O19 Zn5 5.6(6) 2_475 .
C105 C110 O19 Zn5 -176.4(2) . .
O21 C87 O20 Zn6 2.7(4) . 1_545
C81 C87 O20 Zn6 -177.3(2) . 1_545
O24 C109 O23 Zn7 18.0(5) 2_676 .
C108 C109 O23 Zn7 -163.5(2) . .
O27 C132 O25 Zn7 -5.2(6) . 1_545
C127 C132 O25 Zn7 177.3(2) . 1_545
O25 C132 O27 Zn8 -28.8(6) . .
C127 C132 O27 Zn8 148.6(3) . .
O30 C131 O31 Zn1 6.6(5) . .
C130 C131 O31 Zn1 -173.2(2) . .
N2 C136 O34 Zn5 173.4(4) . .
N1 C133 O33 Zn2 170.9(3) . .
C44 O17 Zn7 O26 63.5(4) . .
C44 O17 Zn7 O23 -66.9(4) . .
C44 O17 Zn7 O25 178.4(3) . 1_565
O35 C139 N3 C140 1.8(6) . .
O35 C139 N3 C141 174.0(4) . .
N3 C139 O35 Zn3 171.5(3) . .
O36 C142 N4 C144 179.1(10) . .
O36 C142 N4 C143 -0.7(16) . .
O37 C145 N5 C147 -176.8(7) . .
O37 C145 N5 C146 -3.7(9) . .
O38 C148 N6 C150 -176.2(5) . .
O38 C148 N6 C149 -0.4(8) . .
O41 C157 N9 C158 -2(2) . .
O41 C157 N9 C159 -177.2(15) . .
O43 C163 N11 C165 178.0(13) . .
O43 C163 N11 C164 -7(2) . .
O44 C166 N12 C168 167(3) . .
O44 C166 N12 C167 -3(4) . .
O45 C169 N13 C171 -151(3) . .
O45 C169 N13 C170 30(5) . .
O46 C172 N14 C174 165(2) . .
O46 C172 N14 C173 6(4) . .
O47 C175 N15 C177 26(6) . .
O47 C175 N15 C176 177.5(17) . .
O48 C178 N16 C180 -176.9(8) . .
O48 C178 N16 C179 -4.6(14) . .
O49 C181 N17 C182 0.5(19) . .
O50 C184 N18 C186 -170.8(11) . .
O50 C184 N18 C185 7.5(17) . .
O52 C190 N20 C191 -1(2) . .
O52 C190 N20 C192 -176.0(14) . .
O40 C154 N8 C156 -180.0 . .
O40 C154 N8 C155 0.0 . .
O42 C160 N10 C162 180.0 . .
O42 C160 N10 C161 0.0 . .
O39 C151 N7 C153 180.0 . .
O39 C151 N7 C152 0.0 . .
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 0.000 0.000 0.000 119 19 ' '
2 0.000 0.500 0.500 834 164 ' '
3 0.500 0.000 0.500 487 107 ' '
