#------------------------------------------------------------------------------
#$Date: 2017-05-31 04:19:47 +0300 (Wed, 31 May 2017) $
#$Revision: 197055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546129.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_1546129
loop_
_publ_author_name
'Sairenji, Shiho'
'Kikuchi, Takashi'
'Abozeid, Mohamed Ahmed'
'Takizawa, Shinobu'
'Sasai, Hiroaki'
'Ando, Yuichiro'
'Ohmatsu, Kohsuke'
'Ooi, Takashi'
'Fujita, Makoto'
_publ_section_title
;
 Determination of the absolute configuration of compounds bearing chiral
 quaternary carbon centers using the crystalline sponge method
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01524K
_journal_year                    2017
_chemical_absolute_configuration '3aS, 7aS'
_chemical_formula_moiety
'(C72 H48 N24 I12 Zn6), 2.58(C12 H14 O3), 3.97(C6 H12), 0.5(C12 H14 O4)'
_chemical_formula_sum            'C132.77 H138.74 I12 N24 O9.74 Zn6'
_chemical_formula_weight         4141.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.672(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.0217(6)
_cell_length_b                   14.6919(2)
_cell_length_c                   30.6728(7)
_cell_measurement_reflns_used    36862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6820
_cell_measurement_theta_min      4.1780
_cell_volume                     15897.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.3040
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            83543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         76.137
_diffrn_reflns_theta_min         3.458
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.759
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             7989
_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 11999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         32657
_refine_ls_number_restraints     1266
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1422P)²+35.3761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                29965
_reflns_number_total             32657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01524k2.cif
_cod_data_source_block           SHELXT_b
_cod_database_code               1546129
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Zn1 Zn 0.67216(5) 0.14015(13) 0.52096(6) 0.0476(3) Uani 1 1 d . . . . .
I11 I 0.6323(3) 0.1564(7) 0.4450(3) 0.0513(16) Uani 0.44(5) 1 d . . P A 1
I12 I 0.7313(3) 0.2353(7) 0.5419(3) 0.0488(18) Uani 0.44(5) 1 d . . P A 1
I13 I 0.6258(5) 0.1619(8) 0.4453(3) 0.0733(19) Uani 0.56(5) 1 d . . P A 2
I14 I 0.7345(4) 0.2265(9) 0.5491(7) 0.075(2) Uani 0.56(5) 1 d . . P A 2
Zn2 Zn 0.37732(4) -0.10670(14) 0.67885(6) 0.0497(4) Uani 1 1 d . . . . .
I21 I 0.39269(13) -0.2501(3) 0.63616(16) 0.0694(11) Uani 0.65(3) 1 d . . P B 1
I22 I 0.35782(14) -0.1267(5) 0.75295(16) 0.0659(11) Uani 0.65(3) 1 d . . P B 1
I23 I 0.3941(3) -0.2402(6) 0.6430(5) 0.106(4) Uani 0.35(3) 1 d . . P B 2
I24 I 0.3600(3) -0.1015(14) 0.7556(4) 0.092(4) Uani 0.35(3) 1 d . . P B 2
Zn3 Zn 0.57935(5) 0.62480(13) 0.84215(6) 0.0532(4) Uani 1 1 d . . . . .
I31 I 0.5285(5) 0.6440(10) 0.8778(6) 0.039(2) Uani 0.163(16) 1 d . . P C 1
I32 I 0.6106(5) 0.7308(9) 0.8078(5) 0.108(8) Uani 0.163(16) 1 d . . P C 1
I33 I 0.52199(17) 0.6468(3) 0.88000(17) 0.0709(12) Uani 0.837(16) 1 d . . P C 2
I34 I 0.60750(5) 0.74493(19) 0.79840(13) 0.0592(7) Uani 0.837(16) 1 d . . P C 2
Zn4 Zn 0.0862(3) -0.1327(6) 0.3433(3) 0.0418(14) Uani 0.64(3) 1 d . . P D 1
I41 I 0.02866(16) -0.1675(3) 0.38087(18) 0.0582(10) Uani 0.64(3) 1 d . . P D 1
I42 I 0.1201(2) -0.2438(4) 0.3028(2) 0.0745(14) Uani 0.64(3) 1 d . . P D 1
Zn4A Zn 0.0766(5) -0.1321(13) 0.3478(5) 0.041(3) Uani 0.36(3) 1 d . . P D 2
I43 I 0.0223(5) -0.1577(9) 0.3784(4) 0.083(3) Uani 0.36(3) 1 d . . P D 2
I44 I 0.1124(4) -0.2486(6) 0.3092(4) 0.065(2) Uani 0.36(3) 1 d . . P D 2
Zn5 Zn 0.16910(5) 0.35695(13) 0.02159(6) 0.0527(4) Uani 1 1 d . . . . .
I51 I 0.1215(2) 0.3304(3) -0.05356(18) 0.0699(12) Uani 0.72(3) 1 d . . P E 1
I52 I 0.22818(16) 0.2603(5) 0.0421(2) 0.0566(10) Uani 0.72(3) 1 d . . P E 1
I53 I 0.1296(6) 0.3332(8) -0.0484(5) 0.066(3) Uani 0.28(3) 1 d . . P E 2
I54 I 0.2336(7) 0.2764(11) 0.0514(9) 0.069(3) Uani 0.28(3) 1 d . . P E 2
Zn6 Zn 0.37697(4) 1.09444(13) 0.17971(6) 0.0513(4) Uani 1 1 d . . . . .
I61 I 0.39798(3) 1.23225(10) 0.13961(5) 0.0741(3) Uani 1 1 d . . . . .
I62 I 0.35483(4) 1.10818(13) 0.25259(4) 0.0807(3) Uani 1 1 d . . . . .
N101 N 0.6395(3) 0.1573(8) 0.5685(4) 0.050(2) Uani 1 1 d . . . . .
C102 C 0.6065(4) 0.1177(11) 0.5636(5) 0.059(3) Uani 1 1 d . . . . .
H102 H 0.599129 0.078829 0.538531 0.071 Uiso 1 1 calc R U . . .
C103 C 0.5818(4) 0.1276(10) 0.5913(5) 0.060(3) Uani 1 1 d . . . . .
H103 H 0.558100 0.096935 0.585695 0.072 Uiso 1 1 calc R U . . .
C104 C 0.5922(3) 0.1839(9) 0.6284(4) 0.048(2) Uani 1 1 d . . . . .
C105 C 0.6275(4) 0.2271(11) 0.6334(5) 0.055(3) Uani 1 1 d . . . . .
H105 H 0.635456 0.267513 0.657641 0.066 Uiso 1 1 calc R U . . .
C106 C 0.6502(4) 0.2124(9) 0.6046(5) 0.052(3) Uani 1 1 d . . . . .
H106 H 0.674308 0.241024 0.609442 0.062 Uiso 1 1 calc R U . . .
N111 N 0.4223(3) -0.0169(8) 0.6841(4) 0.049(2) Uani 1 1 d . . . . .
C112 C 0.4368(4) 0.0265(11) 0.7215(5) 0.056(3) Uani 1 1 d . . . . .
H112 H 0.425282 0.019207 0.746497 0.067 Uiso 1 1 calc R U . . .
C113 C 0.4683(3) 0.0821(9) 0.7253(5) 0.049(3) Uani 1 1 d . . . . .
H113 H 0.478595 0.111750 0.752647 0.059 Uiso 1 1 calc R U . . .
C114 C 0.4844(3) 0.0934(8) 0.6887(4) 0.043(2) Uani 1 1 d . . . . .
C115 C 0.4688(6) 0.0503(16) 0.6496(5) 0.083(6) Uani 1 1 d . . . . .
H115 H 0.479354 0.057404 0.623809 0.099 Uiso 1 1 calc R U . . .
C116 C 0.4372(6) -0.0040(15) 0.6490(5) 0.077(5) Uani 1 1 d . . . . .
H116 H 0.425897 -0.033205 0.621877 0.093 Uiso 1 1 calc R U . . .
N121 N 0.5672(3) 0.5125(8) 0.7998(4) 0.055(3) Uani 1 1 d . . . . .
C122 C 0.5937(5) 0.4881(13) 0.7762(7) 0.075(5) Uani 1 1 d . . . . .
H122 H 0.616014 0.523741 0.778770 0.090 Uiso 1 1 calc R U . . .
C123 C 0.5892(5) 0.4135(13) 0.7486(7) 0.074(5) Uani 1 1 d . . . . .
H123 H 0.607651 0.399457 0.731541 0.088 Uiso 1 1 calc R U . . .
C124 C 0.5574(3) 0.3588(8) 0.7459(4) 0.047(2) Uani 1 1 d . . . . .
C125 C 0.5309(3) 0.3828(9) 0.7712(4) 0.049(2) Uani 1 1 d . . . . .
H125 H 0.509125 0.346123 0.770805 0.059 Uiso 1 1 calc R U . . .
C126 C 0.5368(3) 0.4616(9) 0.7972(4) 0.051(3) Uani 1 1 d . . . . .
H126 H 0.518201 0.479046 0.813619 0.061 Uiso 1 1 calc R U . . .
C131 C 0.5672(4) 0.1993(9) 0.6606(4) 0.050(3) Uani 1 1 d . . . . .
N132 N 0.5387(3) 0.1396(7) 0.6593(3) 0.0442(19) Uani 1 1 d . . . . .
C133 C 0.5180(3) 0.1534(8) 0.6896(4) 0.043(2) Uani 1 1 d . . . . .
N134 N 0.5233(3) 0.2201(7) 0.7207(3) 0.0444(19) Uani 1 1 d . . . . .
C135 C 0.5516(3) 0.2786(9) 0.7168(4) 0.046(2) Uani 1 1 d . . . . .
N136 N 0.5741(3) 0.2714(7) 0.6870(4) 0.048(2) Uani 1 1 d . . . . .
N141 N 0.3336(3) -0.0387(7) 0.6381(4) 0.0434(19) Uani 1 1 d . . . . .
C142 C 0.3244(4) 0.0456(10) 0.6468(5) 0.058(3) Uani 1 1 d . . . . .
H142 H 0.339390 0.075687 0.671654 0.069 Uiso 1 1 calc R U . . .
C143 C 0.2938(4) 0.0928(8) 0.6216(5) 0.053(3) Uani 1 1 d . . . . .
H143 H 0.287470 0.152329 0.629652 0.064 Uiso 1 1 calc R U . . .
C144 C 0.2732(3) 0.0501(8) 0.5845(4) 0.043(2) Uani 1 1 d . . . . .
C145 C 0.2829(4) -0.0378(10) 0.5740(5) 0.060(3) Uani 1 1 d . . . . .
H145 H 0.269077 -0.068829 0.548633 0.072 Uiso 1 1 calc R U . . .
C146 C 0.3136(4) -0.0784(8) 0.6020(6) 0.057(3) Uani 1 1 d . . . . .
H146 H 0.320614 -0.138033 0.594856 0.068 Uiso 1 1 calc R U . . .
N151 N 0.1203(4) -0.0671(7) 0.3953(4) 0.055(3) Uani 1 1 d . . . . .
C152 C 0.1090(4) 0.0112(9) 0.4089(5) 0.054(3) Uani 1 1 d . . . . .
H152 H 0.084668 0.033315 0.395185 0.065 Uiso 1 1 calc R U . . .
C153 C 0.1310(4) 0.0635(8) 0.4427(5) 0.055(3) Uani 1 1 d . . . . .
H153 H 0.122275 0.120497 0.451299 0.066 Uiso 1 1 calc R U . . .
C154 C 0.1660(3) 0.0288(8) 0.4631(4) 0.047(2) Uani 1 1 d . . . . .
C155 C 0.1772(3) -0.0552(8) 0.4499(5) 0.050(3) Uani 1 1 d . . . . .
H155 H 0.200442 -0.081758 0.464530 0.060 Uiso 1 1 calc R U . . .
C156 C 0.1538(4) -0.1000(9) 0.4150(5) 0.056(3) Uani 1 1 d . . . . .
H156 H 0.162089 -0.156121 0.404784 0.067 Uiso 1 1 calc R U . . .
N161 N 0.1836(3) 0.5014(7) 0.5284(4) 0.047(2) Uani 1 1 d . . . . .
C162 C 0.2157(4) 0.4682(9) 0.5545(5) 0.051(3) Uani 1 1 d . . . . .
H162 H 0.233638 0.509584 0.570562 0.061 Uiso 1 1 calc R U . . .
C163 C 0.2228(3) 0.3777(9) 0.5584(5) 0.052(3) Uani 1 1 d . . . . .
H163 H 0.244889 0.355999 0.577965 0.063 Uiso 1 1 calc R U . . .
C164 C 0.1972(3) 0.3166(7) 0.5335(4) 0.043(2) Uani 1 1 d . . . . .
C165 C 0.1645(3) 0.3514(9) 0.5076(5) 0.052(3) Uani 1 1 d . . . . .
H165 H 0.146150 0.311515 0.490935 0.062 Uiso 1 1 calc R U . . .
C166 C 0.1583(4) 0.4440(9) 0.5058(5) 0.055(3) Uani 1 1 d . . . . .
H166 H 0.135539 0.467248 0.488191 0.066 Uiso 1 1 calc R U . . .
C171 C 0.2407(3) 0.0933(8) 0.5549(4) 0.044(2) Uani 1 1 d . . . . .
N172 N 0.2205(3) 0.0424(7) 0.5229(4) 0.046(2) Uani 1 1 d . . . . .
C173 C 0.1905(3) 0.0837(7) 0.4983(4) 0.043(2) Uani 1 1 d . . . . .
N174 N 0.1809(2) 0.1698(6) 0.5018(4) 0.0412(18) Uani 1 1 d . . . . .
C175 C 0.2043(3) 0.2172(7) 0.5327(4) 0.045(2) Uani 1 1 d . . . . .
N176 N 0.2343(3) 0.1818(6) 0.5610(4) 0.044(2) Uani 1 1 d . . . . .
N201 N 0.0697(3) -0.0205(8) 0.3029(4) 0.051(2) Uani 1 1 d . . . . .
C202 C 0.0952(5) 0.0056(12) 0.2814(7) 0.071(4) Uani 1 1 d . . . . .
H202 H 0.118182 -0.027873 0.285239 0.085 Uiso 1 1 calc R U . . .
C203 C 0.0905(4) 0.0818(11) 0.2524(6) 0.064(4) Uani 1 1 d . . . . .
H203 H 0.109449 0.098780 0.236508 0.077 Uiso 1 1 calc R U . . .
C204 C 0.0573(3) 0.1298(8) 0.2484(4) 0.047(2) Uani 1 1 d . . . . .
C205 C 0.0306(3) 0.1035(9) 0.2719(5) 0.049(3) Uani 1 1 d . . . . .
H205 H 0.007856 0.137317 0.270323 0.059 Uiso 1 1 calc R U . . .
C206 C 0.0377(4) 0.0251(10) 0.2984(4) 0.053(3) Uani 1 1 d . . . . .
H206 H 0.018769 0.004269 0.313599 0.063 Uiso 1 1 calc R U . . .
N211 N 0.1383(3) 0.3393(8) 0.0708(4) 0.053(2) Uani 1 1 d . . . . .
C212 C 0.1093(7) 0.3921(15) 0.0721(9) 0.093(7) Uani 1 1 d . . . . .
H212 H 0.104260 0.440149 0.050955 0.111 Uiso 1 1 calc R U . . .
C213 C 0.0859(6) 0.3828(13) 0.1016(8) 0.080(5) Uani 1 1 d . . . . .
H213 H 0.066656 0.426410 0.102774 0.096 Uiso 1 1 calc R U . . .
C214 C 0.0910(3) 0.3064(8) 0.1305(4) 0.048(2) Uani 1 1 d . . . . .
C215 C 0.1222(4) 0.2551(12) 0.1314(6) 0.064(3) Uani 1 1 d . . . . .
H215 H 0.128806 0.209095 0.153378 0.077 Uiso 1 1 calc R U . . .
C216 C 0.1451(4) 0.2696(11) 0.0998(6) 0.064(4) Uani 1 1 d . . . . .
H216 H 0.165623 0.229448 0.099003 0.077 Uiso 1 1 calc R U . . .
N221 N -0.0786(3) 0.5046(7) 0.1868(4) 0.047(2) Uani 1 1 d . . . . .
C222 C -0.0667(4) 0.4806(11) 0.1497(5) 0.063(4) Uani 1 1 d . . . . .
H222 H -0.080448 0.501102 0.121695 0.076 Uiso 1 1 calc R U . . .
C223 C -0.0355(4) 0.4279(12) 0.1511(5) 0.061(3) Uani 1 1 d . . . . .
H223 H -0.027043 0.414491 0.124416 0.073 Uiso 1 1 calc R U . . .
C224 C -0.0160(3) 0.3936(8) 0.1915(4) 0.045(2) Uani 1 1 d . . . . .
C225 C -0.0292(3) 0.4134(9) 0.2288(4) 0.049(2) Uani 1 1 d . . . . .
H225 H -0.017190 0.388807 0.256774 0.059 Uiso 1 1 calc R U . . .
C226 C -0.0607(3) 0.4706(9) 0.2255(4) 0.048(2) Uani 1 1 d . . . . .
H226 H -0.069546 0.485633 0.251757 0.058 Uiso 1 1 calc R U . . .
C231 C 0.0510(3) 0.2115(8) 0.2186(4) 0.041(2) Uani 1 1 d . . . . .
N232 N 0.0729(3) 0.2187(7) 0.1892(4) 0.045(2) Uani 1 1 d . . . . .
C233 C 0.0659(3) 0.2925(8) 0.1612(4) 0.044(2) Uani 1 1 d . . . . .
N234 N 0.0375(3) 0.3496(7) 0.1615(4) 0.048(2) Uani 1 1 d . . . . .
C235 C 0.0171(3) 0.3336(8) 0.1925(4) 0.041(2) Uani 1 1 d . . . . .
N236 N 0.0233(3) 0.2684(7) 0.2232(3) 0.046(2) Uani 1 1 d . . . . .
N241 N 0.1813(3) 0.4951(7) 0.0278(4) 0.051(2) Uani 1 1 d . . . . .
C242 C 0.1566(4) 0.5538(9) 0.0031(6) 0.057(3) Uani 1 1 d . . . . .
H242 H 0.134360 0.530267 -0.015498 0.069 Uiso 1 1 calc R U . . .
C243 C 0.1628(3) 0.6475(8) 0.0041(5) 0.050(3) Uani 1 1 d . . . . .
H243 H 0.144817 0.687415 -0.013096 0.060 Uiso 1 1 calc R U . . .
C244 C 0.1952(3) 0.6810(8) 0.0302(4) 0.047(2) Uani 1 1 d . . . . .
C245 C 0.2209(3) 0.6194(8) 0.0569(5) 0.048(2) Uani 1 1 d . . . . .
H245 H 0.243138 0.640710 0.076407 0.058 Uiso 1 1 calc R U . . .
C246 C 0.2121(4) 0.5272(9) 0.0535(5) 0.057(3) Uani 1 1 d . . . . .
H246 H 0.229286 0.485410 0.070533 0.068 Uiso 1 1 calc R U . . .
N251 N 0.3348(3) 1.0285(7) 0.1357(3) 0.0443(19) Uani 1 1 d . . . . .
C252 C 0.3135(4) 1.0745(9) 0.1015(5) 0.052(3) Uani 1 1 d . . . . .
H252 H 0.319782 1.135800 0.096263 0.063 Uiso 1 1 calc R U . . .
C253 C 0.2827(4) 1.0342(9) 0.0737(5) 0.054(3) Uani 1 1 d . . . . .
H253 H 0.267685 1.068176 0.050208 0.064 Uiso 1 1 calc R U . . .
C254 C 0.2739(3) 0.9447(8) 0.0803(4) 0.043(2) Uani 1 1 d . . . . .
C255 C 0.2962(4) 0.8974(9) 0.1150(5) 0.053(3) Uani 1 1 d . . . . .
H255 H 0.291005 0.835276 0.119880 0.064 Uiso 1 1 calc R U . . .
C256 C 0.3259(4) 0.9405(9) 0.1426(5) 0.055(3) Uani 1 1 d . . . . .
H256 H 0.340473 0.908055 0.166923 0.066 Uiso 1 1 calc R U . . .
N261 N 0.1198(3) 1.0611(7) -0.1106(4) 0.057(3) Uani 1 1 d . . . . .
C262 C 0.1103(5) 0.9785(8) -0.0970(7) 0.082(6) Uani 1 1 d . . . . .
H262 H 0.087030 0.952347 -0.111933 0.098 Uiso 1 1 calc R U . . .
C263 C 0.1320(4) 0.9298(10) -0.0629(6) 0.073(5) Uani 1 1 d . . . . .
H263 H 0.123802 0.872471 -0.054123 0.087 Uiso 1 1 calc R U . . .
C264 C 0.1663(3) 0.9670(8) -0.0417(4) 0.047(2) Uani 1 1 d . . . . .
C265 C 0.1762(4) 1.0536(8) -0.0544(5) 0.053(3) Uani 1 1 d . . . . .
H265 H 0.198987 1.081742 -0.039448 0.063 Uiso 1 1 calc R U . . .
C266 C 0.1524(3) 1.0982(8) -0.0891(4) 0.049(3) Uani 1 1 d . . . . .
H266 H 0.159400 1.156699 -0.097864 0.059 Uiso 1 1 calc R U . . .
C271 C 0.2041(3) 0.7799(8) 0.0292(4) 0.042(2) Uani 1 1 d . . . . .
N272 N 0.2340(3) 0.8136(7) 0.0581(4) 0.045(2) Uani 1 1 d . . . . .
C273 C 0.2411(3) 0.9009(8) 0.0504(4) 0.042(2) Uani 1 1 d . . . . .
N274 N 0.2216(3) 0.9526(6) 0.0186(3) 0.0422(19) Uani 1 1 d . . . . .
C275 C 0.1909(3) 0.9136(7) -0.0067(4) 0.043(2) Uani 1 1 d . . . . .
N276 N 0.1814(3) 0.8273(7) -0.0027(4) 0.046(2) Uani 1 1 d . . . . .
C301 C 0.2658(8) 0.4653(18) 0.2741(10) 0.109(7) Uani 1 1 d D U . F 1
H30A H 0.269118 0.505600 0.300505 0.130 Uiso 1 1 calc R U . F 1
H30B H 0.244647 0.423018 0.275561 0.130 Uiso 1 1 calc R U . F 1
C302 C 0.3010(10) 0.412(3) 0.2756(10) 0.139(11) Uani 1 1 d D U . F 1
C303 C 0.3085(7) 0.377(2) 0.2311(9) 0.113(8) Uani 1 1 d D U . F 1
H303 H 0.329042 0.336486 0.231474 0.136 Uiso 1 1 calc R U . F 1
C304 C 0.2883(6) 0.401(2) 0.1932(8) 0.109(8) Uani 1 1 d D U . F 1
C305 C 0.2545(5) 0.4630(15) 0.1892(7) 0.089(5) Uani 1 1 d D U . F 1
C306 C 0.2552(6) 0.5242(17) 0.2311(9) 0.100(6) Uani 1 1 d D U . F 1
C307 C 0.2837(5) 0.5951(16) 0.2232(8) 0.089(5) Uani 1 1 d D U . F 1
C308 C 0.2784(5) 0.6034(18) 0.1739(8) 0.095(6) Uani 1 1 d D U . F 1
O309 O 0.2602(4) 0.5295(12) 0.1547(6) 0.098(4) Uani 1 1 d D U . F 1
O310 O 0.3272(11) 0.403(2) 0.3109(10) 0.213(19) Uani 1 1 d D U . F 1
C311 C 0.3020(9) 0.402(5) 0.1529(12) 0.21(3) Uani 1 1 d D U . F 1
H31A H 0.281681 0.422515 0.128504 0.319 Uiso 1 1 calc R U . F 1
H31B H 0.323453 0.444347 0.155887 0.319 Uiso 1 1 calc R U . F 1
H31C H 0.310152 0.341021 0.146505 0.319 Uiso 1 1 calc R U . F 1
C312 C 0.2187(7) 0.411(3) 0.1705(10) 0.142(15) Uani 1 1 d D U . F 1
H31D H 0.213935 0.365972 0.192414 0.213 Uiso 1 1 calc R U . F 1
H31E H 0.197252 0.453128 0.163728 0.213 Uiso 1 1 calc R U . F 1
H31F H 0.221553 0.379350 0.143192 0.213 Uiso 1 1 calc R U . F 1
C313 C 0.2168(7) 0.5701(19) 0.2278(12) 0.125(12) Uani 1 1 d D U . F 1
H31G H 0.198128 0.524957 0.232924 0.187 Uiso 1 1 calc R U . F 1
H31H H 0.218902 0.618226 0.250331 0.187 Uiso 1 1 calc R U . F 1
H31I H 0.208733 0.596696 0.198125 0.187 Uiso 1 1 calc R U . F 1
C314 C 0.3083(8) 0.644(2) 0.2513(11) 0.119(9) Uani 1 1 d D U . F 1
H31J H 0.323855 0.686972 0.240492 0.143 Uiso 1 1 calc R U . F 1
H31K H 0.310488 0.635710 0.282467 0.143 Uiso 1 1 calc R U . F 1
O315 O 0.2883(5) 0.6640(16) 0.1518(7) 0.118(7) Uani 1 1 d D U . F 1
C351 C 0.1236(12) 0.034(4) 0.6345(14) 0.19(2) Uani 0.729(16) 1 d D U P G 1
H35A H 0.128420 0.082903 0.657192 0.226 Uiso 0.729(16) 1 calc R U P G 1
H35B H 0.118325 -0.023195 0.649058 0.226 Uiso 0.729(16) 1 calc R U P G 1
C352 C 0.1570(12) 0.023(4) 0.6127(17) 0.162(16) Uani 0.729(16) 1 d D U P G 1
C353 C 0.1489(8) -0.039(2) 0.5721(12) 0.112(11) Uani 0.729(16) 1 d D U P G 1
H353 H 0.170154 -0.062953 0.561903 0.135 Uiso 0.729(16) 1 calc R U P G 1
C354 C 0.1159(7) -0.0625(15) 0.5504(9) 0.088(8) Uani 0.729(16) 1 d D U P G 1
C355 C 0.0816(9) -0.022(2) 0.5629(12) 0.133(12) Uani 0.729(16) 1 d D U P G 1
C356 C 0.0892(11) 0.060(3) 0.5964(13) 0.176(16) Uani 0.729(16) 1 d D U P G 1
C357 C 0.0956(14) 0.135(2) 0.5653(16) 0.187(18) Uani 0.729(16) 1 d D U P G 1
C358 C 0.0690(13) 0.112(2) 0.5231(15) 0.180(17) Uani 0.729(16) 1 d D U P G 1
O359 O 0.0595(8) 0.022(2) 0.5227(11) 0.174(14) Uani 0.729(16) 1 d D U P G 1
O360 O 0.1840(14) 0.080(4) 0.6183(16) 0.26(3) Uani 0.729(16) 1 d D U P G 1
C361 C 0.1071(12) -0.126(2) 0.5155(11) 0.116(13) Uani 0.729(16) 1 d D U P G 1
H36A H 0.079482 -0.129492 0.505456 0.174 Uiso 0.729(16) 1 calc R U P G 1
H36B H 0.118629 -0.106917 0.490713 0.174 Uiso 0.729(16) 1 calc R U P G 1
H36C H 0.116889 -0.185994 0.526125 0.174 Uiso 0.729(16) 1 calc R U P G 1
C362 C 0.0554(11) -0.096(3) 0.5720(17) 0.15(2) Uani 0.729(16) 1 d D U P G 1
H36D H 0.067535 -0.130198 0.598569 0.223 Uiso 0.729(16) 1 calc R U P G 1
H36E H 0.031680 -0.069473 0.576796 0.223 Uiso 0.729(16) 1 calc R U P G 1
H36F H 0.050056 -0.137678 0.546403 0.223 Uiso 0.729(16) 1 calc R U P G 1
C363 C 0.0535(14) 0.080(4) 0.614(2) 0.21(3) Uani 0.729(16) 1 d D U P G 1
H36G H 0.049350 0.031085 0.634182 0.320 Uiso 0.729(16) 1 calc R U P G 1
H36H H 0.056462 0.137970 0.630030 0.320 Uiso 0.729(16) 1 calc R U P G 1
H36I H 0.031806 0.083544 0.588981 0.320 Uiso 0.729(16) 1 calc R U P G 1
C364 C 0.1186(17) 0.206(3) 0.572(2) 0.28(3) Uani 0.729(16) 1 d D U P G 1
H36J H 0.119395 0.247884 0.549071 0.330 Uiso 0.729(16) 1 calc R U P G 1
H36K H 0.134503 0.214442 0.600820 0.330 Uiso 0.729(16) 1 calc R U P G 1
O365 O 0.0588(16) 0.156(3) 0.4900(17) 0.31(3) Uani 0.729(16) 1 d D U P G 1
C401 C 0.4865(11) 0.330(3) 0.8785(15) 0.117(14) Uani 0.5 1 d D U P H 2
H40A H 0.491071 0.385239 0.897095 0.140 Uiso 0.5 1 calc R U P H 2
H40B H 0.509722 0.317073 0.866816 0.140 Uiso 0.5 1 calc R U P H 2
C402 C 0.4541(16) 0.345(3) 0.8407(16) 0.134(17) Uani 0.5 1 d D U P H 2
C403 C 0.4370(17) 0.258(3) 0.8174(13) 0.135(17) Uani 0.5 1 d D U P H 2
H403 H 0.428839 0.260150 0.786008 0.162 Uiso 0.5 1 calc R U P H 2
C404 C 0.4327(13) 0.183(3) 0.8367(11) 0.122(15) Uani 0.5 1 d D U P H 2
C405 C 0.4623(11) 0.164(3) 0.8775(11) 0.124(14) Uani 0.5 1 d D U P H 2
C406 C 0.4782(9) 0.248(3) 0.9075(11) 0.115(12) Uani 0.5 1 d D U P H 2
C407 C 0.4464(13) 0.258(3) 0.9329(17) 0.115(13) Uani 0.5 1 d D U P H 2
C408 C 0.4325(19) 0.164(3) 0.9372(18) 0.132(16) Uani 0.5 1 d D U P H 2
O409 O 0.4434(13) 0.109(3) 0.9063(13) 0.140(14) Uani 0.5 1 d D U P H 2
O410 O 0.4508(10) 0.417(3) 0.8169(12) 0.109(11) Uani 0.5 1 d D U P H 2
C411 C 0.3978(18) 0.137(6) 0.832(3) 0.20(4) Uani 0.5 1 d D U P H 2
H41A H 0.401442 0.080681 0.850040 0.304 Uiso 0.5 1 calc R U P H 2
H41B H 0.379481 0.175902 0.842826 0.304 Uiso 0.5 1 calc R U P H 2
H41C H 0.388313 0.121322 0.800930 0.304 Uiso 0.5 1 calc R U P H 2
C412 C 0.4905(16) 0.102(3) 0.8633(18) 0.15(3) Uani 0.5 1 d D U P H 2
H41D H 0.504246 0.135645 0.843763 0.228 Uiso 0.5 1 calc R U P H 2
H41E H 0.508466 0.080645 0.889538 0.228 Uiso 0.5 1 calc R U P H 2
H41F H 0.477289 0.050429 0.847102 0.228 Uiso 0.5 1 calc R U P H 2
C413 C 0.5148(12) 0.221(5) 0.9400(16) 0.14(2) Uani 0.5 1 d D U P H 2
H41G H 0.535332 0.214454 0.923637 0.204 Uiso 0.5 1 calc R U P H 2
H41H H 0.521396 0.268863 0.962587 0.204 Uiso 0.5 1 calc R U P H 2
H41I H 0.510988 0.163494 0.954492 0.204 Uiso 0.5 1 calc R U P H 2
C414 C 0.430(2) 0.334(3) 0.942(3) 0.16(3) Uani 0.5 1 d D U P H 2
H41J H 0.406513 0.330023 0.952832 0.193 Uiso 0.5 1 calc R U P H 2
H41K H 0.440432 0.391119 0.938540 0.193 Uiso 0.5 1 calc R U P H 2
O415 O 0.422(3) 0.124(4) 0.968(2) 0.23(3) Uani 0.5 1 d D U P H 2
C451 C 0.1482(12) -0.065(4) 0.1381(16) 0.112(18) Uani 0.351(13) 1 d D U P I 2
H45A H 0.136662 -0.123970 0.127491 0.135 Uiso 0.351(13) 1 calc R U P I 2
H45B H 0.128102 -0.026152 0.146296 0.135 Uiso 0.351(13) 1 calc R U P I 2
C452 C 0.1631(12) -0.020(4) 0.1015(13) 0.101(15) Uani 0.351(13) 1 d D U P I 2
C453 C 0.1969(8) 0.042(2) 0.1179(11) 0.057(9) Uani 0.351(13) 1 d D U P I 2
H453 H 0.208163 0.068568 0.095449 0.069 Uiso 0.351(13) 1 calc R U P I 2
C454 C 0.2119(12) 0.063(3) 0.1572(12) 0.092(13) Uani 0.351(13) 1 d D U P I 2
C455 C 0.2017(9) 0.011(2) 0.1946(12) 0.082(11) Uani 0.351(13) 1 d D U P I 2
C456 C 0.1803(10) -0.080(3) 0.1801(13) 0.103(14) Uani 0.351(13) 1 d D U P I 2
C457 C 0.2134(12) -0.140(3) 0.1758(19) 0.103(16) Uani 0.351(13) 1 d D U P I 2
C458 C 0.2464(13) -0.103(3) 0.208(2) 0.111(16) Uani 0.351(13) 1 d D U P I 2
O459 O 0.2375(10) -0.020(2) 0.2232(14) 0.103(12) Uani 0.351(13) 1 d D U P I 2
O460 O 0.1415(16) 0.004(7) 0.0646(18) 0.22(4) Uani 0.351(13) 1 d D U P I 2
C461 C 0.2392(18) 0.133(4) 0.168(2) 0.13(3) Uani 0.351(13) 1 d D U P I 2
H46A H 0.247216 0.138147 0.199956 0.193 Uiso 0.351(13) 1 calc R U P I 2
H46B H 0.261233 0.118131 0.154600 0.193 Uiso 0.351(13) 1 calc R U P I 2
H46C H 0.228225 0.190694 0.155300 0.193 Uiso 0.351(13) 1 calc R U P I 2
C462 C 0.1839(12) 0.076(3) 0.2214(16) 0.075(14) Uani 0.351(13) 1 d D U P I 2
H46D H 0.159896 0.097844 0.203549 0.112 Uiso 0.351(13) 1 calc R U P I 2
H46E H 0.178980 0.044731 0.247998 0.112 Uiso 0.351(13) 1 calc R U P I 2
H46F H 0.200942 0.127343 0.230448 0.112 Uiso 0.351(13) 1 calc R U P I 2
C463 C 0.1633(17) -0.116(5) 0.2182(17) 0.15(3) Uani 0.351(13) 1 d D U P I 2
H46G H 0.141721 -0.078124 0.221532 0.225 Uiso 0.351(13) 1 calc R U P I 2
H46H H 0.154703 -0.179047 0.211871 0.225 Uiso 0.351(13) 1 calc R U P I 2
H46I H 0.182513 -0.114710 0.245855 0.225 Uiso 0.351(13) 1 calc R U P I 2
C464 C 0.2143(18) -0.211(4) 0.150(2) 0.11(2) Uani 0.351(13) 1 d D U P I 2
H46J H 0.237430 -0.242734 0.150390 0.137 Uiso 0.351(13) 1 calc R U P I 2
H46K H 0.191807 -0.230497 0.130052 0.137 Uiso 0.351(13) 1 calc R U P I 2
O465 O 0.2769(11) -0.134(3) 0.2255(19) 0.120(19) Uani 0.351(13) 1 d D U P I 2
C801 C 0.5122(9) 0.230(3) 0.4925(14) 0.132(11) Uani 1 1 d . U . . .
H801 H 0.526448 0.284592 0.492884 0.159 Uiso 1 1 calc R U . . .
C802 C 0.5238(12) 0.152(3) 0.4722(13) 0.138(11) Uani 1 1 d . U . . .
H802 H 0.538758 0.157583 0.450168 0.166 Uiso 1 1 calc R U . . .
C803 C 0.5128(9) 0.062(3) 0.4853(11) 0.141(12) Uani 1 1 d D U . . .
C804 C 0.5299(16) -0.023(4) 0.470(2) 0.212(19) Uani 1 1 d D U . . .
O805 O 0.5645(12) -0.055(4) 0.4677(12) 0.23(2) Uani 1 1 d . U . . .
O806 O 0.5038(15) -0.092(4) 0.4465(17) 0.30(2) Uani 1 1 d D U . . .
C807 C 0.492(2) -0.154(5) 0.410(2) 0.34(3) Uani 1 1 d D U . . .
H80A H 0.465001 -0.158953 0.413659 0.402 Uiso 1 1 calc R U . . .
H80B H 0.503803 -0.208630 0.425161 0.402 Uiso 1 1 calc R U . . .
C808 C 0.484(2) -0.197(7) 0.362(2) 0.40(5) Uani 1 1 d D U . . .
H80C H 0.470912 -0.255222 0.362888 0.607 Uiso 1 1 calc R U . . .
H80D H 0.468222 -0.155659 0.341314 0.607 Uiso 1 1 calc R U . . .
H80E H 0.508211 -0.206856 0.353169 0.607 Uiso 1 1 calc R U . . .
C90A C 0.2705(15) 0.591(5) 0.712(2) 0.19(2) Uani 0.5 1 d D U P J 2
H90A H 0.263217 0.536973 0.727876 0.224 Uiso 0.5 1 calc R U P J 2
H90B H 0.286145 0.631514 0.734536 0.224 Uiso 0.5 1 calc R U P J 2
C90B C 0.2934(13) 0.561(3) 0.676(3) 0.18(2) Uani 0.5 1 d D U P J 2
H90C H 0.320563 0.552061 0.688893 0.212 Uiso 0.5 1 calc R U P J 2
H90D H 0.282859 0.505080 0.660355 0.212 Uiso 0.5 1 calc R U P J 2
C90C C 0.2875(19) 0.644(4) 0.644(2) 0.20(3) Uani 0.5 1 d D U P J 2
H90E H 0.310098 0.650052 0.630375 0.235 Uiso 0.5 1 calc R U P J 2
H90F H 0.265511 0.631368 0.619566 0.235 Uiso 0.5 1 calc R U P J 2
C90D C 0.2808(15) 0.735(4) 0.665(3) 0.19(3) Uani 0.5 1 d D U P J 2
H90G H 0.280670 0.783805 0.643166 0.227 Uiso 0.5 1 calc R U P J 2
H90H H 0.302441 0.746581 0.690333 0.227 Uiso 0.5 1 calc R U P J 2
C90E C 0.2434(10) 0.742(3) 0.6835(17) 0.141(18) Uani 0.5 1 d D U P J 2
H90I H 0.247520 0.772709 0.712754 0.169 Uiso 0.5 1 calc R U P J 2
H90J H 0.223171 0.773385 0.662329 0.169 Uiso 0.5 1 calc R U P J 2
C90F C 0.2345(6) 0.642(4) 0.6875(14) 0.102(13) Uani 0.5 1 d D U P J 2
H90K H 0.225825 0.615923 0.657493 0.122 Uiso 0.5 1 calc R U P J 2
H90L H 0.213789 0.635463 0.704183 0.122 Uiso 0.5 1 calc R U P J 2
C91A C 0.2881(17) 0.485(4) 0.6856(18) 0.19(2) Uani 0.5 1 d D U P K 1
H91A H 0.289614 0.418766 0.681525 0.226 Uiso 0.5 1 calc R U P K 1
H91B H 0.261225 0.501448 0.684589 0.226 Uiso 0.5 1 calc R U P K 1
C91B C 0.3020(6) 0.5336(19) 0.6488(8) 0.057(7) Uani 0.5 1 d D U P K 1
H91C H 0.284499 0.520513 0.620172 0.068 Uiso 0.5 1 calc R U P K 1
H91D H 0.327277 0.509700 0.646907 0.068 Uiso 0.5 1 calc R U P K 1
C91C C 0.305(2) 0.637(3) 0.656(2) 0.16(2) Uani 0.5 1 d D U P K 1
H91E H 0.288531 0.667674 0.630028 0.193 Uiso 0.5 1 calc R U P K 1
H91F H 0.331127 0.656705 0.657399 0.193 Uiso 0.5 1 calc R U P K 1
C91D C 0.292(3) 0.666(5) 0.699(3) 0.23(3) Uani 0.5 1 d D U P K 1
H91G H 0.264647 0.650984 0.696179 0.276 Uiso 0.5 1 calc R U P K 1
H91H H 0.294999 0.732188 0.702921 0.276 Uiso 0.5 1 calc R U P K 1
C91E C 0.316(3) 0.615(6) 0.739(2) 0.25(3) Uani 0.5 1 d D U P K 1
H91I H 0.342378 0.634398 0.743681 0.305 Uiso 0.5 1 calc R U P K 1
H91J H 0.306094 0.631544 0.766562 0.305 Uiso 0.5 1 calc R U P K 1
C91F C 0.312(3) 0.513(6) 0.7316(18) 0.25(3) Uani 0.5 1 d D U P K 1
H91K H 0.300998 0.484780 0.755296 0.302 Uiso 0.5 1 calc R U P K 1
H91L H 0.338092 0.487014 0.734206 0.302 Uiso 0.5 1 calc R U P K 1
C92A C 0.482(2) -0.053(5) 1.012(3) 0.21(3) Uani 0.5 1 d D U P L -1
H92A H 0.491173 -0.033743 1.042896 0.249 Uiso 0.5 1 calc R U P L -1
H92B H 0.453707 -0.052063 1.006193 0.249 Uiso 0.5 1 calc R U P L -1
C92B C 0.4951(18) 0.016(5) 0.981(3) 0.24(3) Uani 0.5 1 d D U P L -1
H92C H 0.490829 0.078563 0.990935 0.285 Uiso 0.5 1 calc R U P L -1
H92D H 0.479700 0.009118 0.950180 0.285 Uiso 0.5 1 calc R U P L -1
C92C C 0.5375(16) 0.005(5) 0.979(2) 0.17(2) Uani 0.5 1 d D U P L -1
H92E H 0.545349 0.052150 0.959850 0.210 Uiso 0.5 1 calc R U P L -1
H92F H 0.553254 0.010786 1.009373 0.210 Uiso 0.5 1 calc R U P L -1
C92D C 0.542(2) -0.090(5) 0.960(3) 0.22(3) Uani 0.5 1 d D U P L -1
H92G H 0.533571 -0.086793 0.927638 0.268 Uiso 0.5 1 calc R U P L -1
H92H H 0.569668 -0.103877 0.966362 0.268 Uiso 0.5 1 calc R U P L -1
C92E C 0.5221(19) -0.168(5) 0.9773(19) 0.18(2) Uani 0.5 1 d D U P L -1
H92I H 0.508424 -0.201229 0.950934 0.221 Uiso 0.5 1 calc R U P L -1
H92J H 0.541901 -0.209204 0.993323 0.221 Uiso 0.5 1 calc R U P L -1
C92F C 0.4944(18) -0.152(5) 1.0072(18) 0.18(2) Uani 0.5 1 d D U P L -1
H92K H 0.505840 -0.175275 1.037286 0.216 Uiso 0.5 1 calc R U P L -1
H92L H 0.471504 -0.189518 0.995970 0.216 Uiso 0.5 1 calc R U P L -1
C93A C 0.1272(8) 0.063(3) 0.0398(7) 0.073(9) Uani 0.51(3) 1 d D U P M 3
H93A H 0.139686 0.010181 0.028718 0.087 Uiso 0.51(3) 1 calc R U P M 3
H93B H 0.146237 0.111932 0.048172 0.087 Uiso 0.51(3) 1 calc R U P M 3
C93B C 0.0937(12) 0.097(3) 0.0040(11) 0.109(13) Uani 0.51(3) 1 d D U P M 3
H93C H 0.104914 0.127196 -0.019079 0.131 Uiso 0.51(3) 1 calc R U P M 3
H93D H 0.080716 0.041621 -0.010090 0.131 Uiso 0.51(3) 1 calc R U P M 3
C93C C 0.0633(13) 0.159(3) 0.0131(13) 0.118(15) Uani 0.51(3) 1 d D U P M 3
H93E H 0.042743 0.160024 -0.013773 0.142 Uiso 0.51(3) 1 calc R U P M 3
H93F H 0.073884 0.220790 0.017619 0.142 Uiso 0.51(3) 1 calc R U P M 3
C93D C 0.0457(7) 0.134(2) 0.0535(8) 0.072(9) Uani 0.51(3) 1 d D U P M 3
H93G H 0.041164 0.189692 0.069574 0.087 Uiso 0.51(3) 1 calc R U P M 3
H93H H 0.021137 0.102558 0.043250 0.087 Uiso 0.51(3) 1 calc R U P M 3
C93E C 0.0726(13) 0.072(3) 0.0841(13) 0.134(17) Uani 0.51(3) 1 d D U P M 3
H93I H 0.077342 0.103118 0.113329 0.161 Uiso 0.51(3) 1 calc R U P M 3
H93J H 0.057391 0.017343 0.087705 0.161 Uiso 0.51(3) 1 calc R U P M 3
C93F C 0.1103(15) 0.036(5) 0.0796(16) 0.16(2) Uani 0.51(3) 1 d D U P M 3
H93K H 0.108572 -0.031550 0.079548 0.190 Uiso 0.51(3) 1 calc R U P M 3
H93L H 0.128766 0.053153 0.106787 0.190 Uiso 0.51(3) 1 calc R U P M 3
C94A C 0.279(3) 0.175(7) 0.731(3) 0.23(3) Uani 0.5 1 d D U P N 2
H94A H 0.285759 0.109531 0.730887 0.282 Uiso 0.5 1 calc R U P N 2
H94B H 0.294804 0.203630 0.757812 0.282 Uiso 0.5 1 calc R U P N 2
C94B C 0.236(3) 0.186(8) 0.732(2) 0.26(3) Uani 0.5 1 d D U P N 2
H94C H 0.231567 0.246872 0.743338 0.307 Uiso 0.5 1 calc R U P N 2
H94D H 0.228656 0.139567 0.752207 0.307 Uiso 0.5 1 calc R U P N 2
C94C C 0.214(3) 0.172(6) 0.684(3) 0.24(3) Uani 0.5 1 d D U P N 2
H94E H 0.224375 0.121300 0.669325 0.286 Uiso 0.5 1 calc R U P N 2
H94F H 0.186823 0.159020 0.683972 0.286 Uiso 0.5 1 calc R U P N 2
C94D C 0.2171(19) 0.263(6) 0.6587(18) 0.18(2) Uani 0.5 1 d D U P N 2
H94G H 0.215705 0.250710 0.626600 0.220 Uiso 0.5 1 calc R U P N 2
H94H H 0.196446 0.304953 0.661860 0.220 Uiso 0.5 1 calc R U P N 2
C94E C 0.256(2) 0.303(4) 0.6801(16) 0.16(2) Uani 0.5 1 d D U P N 2
H94I H 0.254602 0.332610 0.708724 0.191 Uiso 0.5 1 calc R U P N 2
H94J H 0.263782 0.348765 0.660157 0.191 Uiso 0.5 1 calc R U P N 2
C94F C 0.284(2) 0.223(7) 0.688(3) 0.21(3) Uani 0.5 1 d D U P N 2
H94K H 0.310726 0.245958 0.691329 0.250 Uiso 0.5 1 calc R U P N 2
H94L H 0.279392 0.180201 0.662454 0.250 Uiso 0.5 1 calc R U P N 2
C95A C 0.074(2) -0.041(4) 0.621(3) 0.11(2) Uani 0.271(16) 1 d D U P G 2
H95A H 0.052674 -0.083317 0.617682 0.130 Uiso 0.271(16) 1 calc R U P G 2
H95B H 0.097929 -0.076391 0.631733 0.130 Uiso 0.271(16) 1 calc R U P G 2
C95B C 0.0706(14) 0.033(5) 0.655(2) 0.097(18) Uani 0.271(16) 1 d D U P G 2
H95C H 0.047268 0.068353 0.643990 0.117 Uiso 0.271(16) 1 calc R U P G 2
H95D H 0.068005 0.003394 0.683371 0.117 Uiso 0.271(16) 1 calc R U P G 2
C95C C 0.1045(14) 0.096(5) 0.664(2) 0.092(17) Uani 0.271(16) 1 d D U P G 2
H95E H 0.120799 0.081203 0.692813 0.111 Uiso 0.271(16) 1 calc R U P G 2
H95F H 0.095447 0.159748 0.665396 0.111 Uiso 0.271(16) 1 calc R U P G 2
C95D C 0.1279(14) 0.090(5) 0.6274(19) 0.089(17) Uani 0.271(16) 1 d D U P G 2
H95G H 0.144226 0.144784 0.628895 0.106 Uiso 0.271(16) 1 calc R U P G 2
H95H H 0.144571 0.036174 0.632915 0.106 Uiso 0.271(16) 1 calc R U P G 2
C95E C 0.103(3) 0.083(7) 0.581(2) 0.13(2) Uani 0.271(16) 1 d D U P G 2
H95I H 0.119568 0.077670 0.558644 0.153 Uiso 0.271(16) 1 calc R U P G 2
H95J H 0.088163 0.140082 0.574040 0.153 Uiso 0.271(16) 1 calc R U P G 2
C95F C 0.076(3) 0.002(8) 0.576(2) 0.13(3) Uani 0.271(16) 1 d D U P G 2
H95K H 0.084136 -0.044221 0.556200 0.157 Uiso 0.271(16) 1 calc R U P G 2
H95L H 0.050095 0.022528 0.561204 0.157 Uiso 0.271(16) 1 calc R U P G 2
C96A C 0.3383(19) 0.183(6) 0.848(4) 0.23(3) Uani 0.5 1 d D U P O 1
H96A H 0.318310 0.156832 0.824567 0.276 Uiso 0.5 1 calc R U P O 1
H96B H 0.325758 0.214861 0.869805 0.276 Uiso 0.5 1 calc R U P O 1
C96B C 0.3637(17) 0.105(5) 0.872(3) 0.14(2) Uani 0.5 1 d D U P O 1
H96C H 0.350369 0.072697 0.892790 0.171 Uiso 0.5 1 calc R U P O 1
H96D H 0.369449 0.061262 0.850148 0.171 Uiso 0.5 1 calc R U P O 1
C96C C 0.401(2) 0.147(6) 0.899(4) 0.23(3) Uani 0.5 1 d D U P O 1
H96E H 0.421050 0.140742 0.881227 0.273 Uiso 0.5 1 calc R U P O 1
H96F H 0.408993 0.113158 0.926987 0.273 Uiso 0.5 1 calc R U P O 1
C96D C 0.395(3) 0.249(7) 0.909(3) 0.27(4) Uani 0.5 1 d D U P O 1
H96G H 0.373252 0.254879 0.923443 0.322 Uiso 0.5 1 calc R U P O 1
H96H H 0.417933 0.271659 0.929347 0.322 Uiso 0.5 1 calc R U P O 1
C96E C 0.388(4) 0.306(6) 0.866(5) 0.28(4) Uani 0.5 1 d D U P O 1
H96I H 0.412575 0.320371 0.857257 0.336 Uiso 0.5 1 calc R U P O 1
H96J H 0.375436 0.363560 0.870476 0.336 Uiso 0.5 1 calc R U P O 1
C96F C 0.363(4) 0.250(7) 0.828(3) 0.26(3) Uani 0.5 1 d D U P O 1
H96K H 0.346142 0.292206 0.807304 0.309 Uiso 0.5 1 calc R U P O 1
H96L H 0.378785 0.216725 0.810701 0.309 Uiso 0.5 1 calc R U P O 1
C97A C 0.0215(17) 0.021(6) 0.005(4) 0.10(2) Uani 0.19(3) 1 d D U P P -1
H97A H 0.007919 -0.025882 0.018646 0.118 Uiso 0.19(3) 1 calc R U P P -1
H97B H 0.002528 0.059926 -0.014384 0.118 Uiso 0.19(3) 1 calc R U P P -1
C97B C 0.048(2) -0.024(5) -0.023(2) 0.08(2) Uani 0.19(3) 1 d D U P P -1
H97C H 0.055838 0.021386 -0.042636 0.098 Uiso 0.19(3) 1 calc R U P P -1
H97D H 0.033732 -0.073196 -0.041288 0.098 Uiso 0.19(3) 1 calc R U P P -1
C97C C 0.082(2) -0.063(5) 0.010(4) 0.12(3) Uani 0.19(3) 1 d D U P P -1
H97E H 0.096839 -0.103038 -0.006709 0.145 Uiso 0.19(3) 1 calc R U P P -1
H97F H 0.073577 -0.100736 0.032650 0.145 Uiso 0.19(3) 1 calc R U P P -1
C97D C 0.1080(18) 0.015(6) 0.033(4) 0.12(3) Uani 0.19(3) 1 d D U P P -1
H97G H 0.118240 -0.001079 0.064126 0.144 Uiso 0.19(3) 1 calc R U P P -1
H97H H 0.129510 0.023577 0.017497 0.144 Uiso 0.19(3) 1 calc R U P P -1
C97E C 0.0843(19) 0.103(5) 0.030(3) 0.09(2) Uani 0.19(3) 1 d D U P P -1
H97I H 0.097885 0.148610 0.050821 0.111 Uiso 0.19(3) 1 calc R U P P -1
H97J H 0.080224 0.128075 -0.000582 0.111 Uiso 0.19(3) 1 calc R U P P -1
C97F C 0.0458(19) 0.081(5) 0.042(3) 0.09(2) Uani 0.19(3) 1 d D U P P -1
H97K H 0.032138 0.137727 0.045484 0.107 Uiso 0.19(3) 1 calc R U P P -1
H97L H 0.049936 0.047370 0.070706 0.107 Uiso 0.19(3) 1 calc R U P P -1
C98A C 0.0832(16) 0.392(7) 0.610(3) 0.19(3) Uani 0.5 1 d D U P Q 1
H98A H 0.064643 0.348608 0.592596 0.228 Uiso 0.5 1 calc R U P Q 1
H98B H 0.076544 0.453808 0.597896 0.228 Uiso 0.5 1 calc R U P Q 1
C98B C 0.0811(19) 0.388(8) 0.660(3) 0.22(3) Uani 0.5 1 d D U P Q 1
H98C H 0.073603 0.447969 0.669777 0.265 Uiso 0.5 1 calc R U P Q 1
H98D H 0.062319 0.342035 0.664644 0.265 Uiso 0.5 1 calc R U P Q 1
C98C C 0.121(2) 0.362(6) 0.685(2) 0.22(3) Uani 0.5 1 d D U P Q 1
H98E H 0.126965 0.300039 0.675871 0.261 Uiso 0.5 1 calc R U P Q 1
H98F H 0.120862 0.360392 0.717245 0.261 Uiso 0.5 1 calc R U P Q 1
C98D C 0.152(2) 0.428(7) 0.6768(14) 0.19(3) Uani 0.5 1 d D U P Q 1
H98G H 0.146788 0.489184 0.687898 0.234 Uiso 0.5 1 calc R U P Q 1
H98H H 0.176676 0.407236 0.693807 0.234 Uiso 0.5 1 calc R U P Q 1
C98E C 0.1534(13) 0.435(3) 0.6277(13) 0.102(14) Uani 0.5 1 d D U P Q 1
H98I H 0.178976 0.418194 0.623046 0.122 Uiso 0.5 1 calc R U P Q 1
H98J H 0.147401 0.497203 0.616573 0.122 Uiso 0.5 1 calc R U P Q 1
C98F C 0.1237(19) 0.367(5) 0.604(2) 0.16(2) Uani 0.5 1 d D U P Q 1
H98K H 0.130110 0.305010 0.615308 0.194 Uiso 0.5 1 calc R U P Q 1
H98L H 0.124244 0.366752 0.571431 0.194 Uiso 0.5 1 calc R U P Q 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N101 Zn1 N161 99.8(5) . 3_545
N101 Zn1 I11 110.2(4) . .
N161 Zn1 I11 105.0(4) 3_545 .
N101 Zn1 I12 109.0(4) . .
N161 Zn1 I12 112.1(4) 3_545 .
I11 Zn1 I12 118.9(3) . .
N101 Zn1 I14 106.7(4) . .
N161 Zn1 I14 107.9(5) 3_545 .
N101 Zn1 I13 105.2(5) . .
N161 Zn1 I13 107.2(4) 3_545 .
I14 Zn1 I13 126.9(7) . .
N141 Zn2 N111 103.2(4) . .
N141 Zn2 I23 110.7(4) . .
N111 Zn2 I23 107.0(4) . .
N141 Zn2 I22 106.5(3) . .
N111 Zn2 I22 111.1(4) . .
N141 Zn2 I24 104.2(4) . .
N111 Zn2 I24 104.0(5) . .
I23 Zn2 I24 125.5(4) . .
N141 Zn2 I21 107.6(3) . .
N111 Zn2 I21 108.2(4) . .
I22 Zn2 I21 119.0(2) . .
N261 Zn3 N121 96.2(4) 3_546 .
N261 Zn3 I32 106.7(6) 3_546 .
N121 Zn3 I32 108.1(6) . .
N261 Zn3 I31 103.7(7) 3_546 .
N121 Zn3 I31 107.6(5) . .
I32 Zn3 I31 129.5(6) . .
N261 Zn3 I34 112.6(4) 3_546 .
N121 Zn3 I34 106.0(4) . .
N261 Zn3 I33 104.9(5) 3_546 .
N121 Zn3 I33 107.0(4) . .
I34 Zn3 I33 126.07(14) . .
N151 Zn4 N201 98.3(6) . .
N151 Zn4 I42 114.5(6) . .
N201 Zn4 I42 109.2(5) . .
N151 Zn4 I41 98.9(6) . .
N201 Zn4 I41 105.3(5) . .
I42 Zn4 I41 126.8(4) . .
N201 Zn4A N151 94.0(7) . .
N201 Zn4A I43 112.5(8) . .
N151 Zn4A I43 110.8(9) . .
N201 Zn4A I44 102.6(7) . .
N151 Zn4A I44 103.9(7) . .
I43 Zn4A I44 127.6(8) . .
N211 Zn5 N241 101.0(5) . .
N211 Zn5 I53 109.6(5) . .
N241 Zn5 I53 107.9(4) . .
N211 Zn5 I52 107.3(4) . .
N241 Zn5 I52 111.9(4) . .
N211 Zn5 I54 105.0(6) . .
N241 Zn5 I54 104.8(6) . .
I53 Zn5 I54 125.9(5) . .
N211 Zn5 I51 105.9(4) . .
N241 Zn5 I51 108.4(3) . .
I52 Zn5 I51 120.3(2) . .
N221 Zn6 N251 102.9(4) 3 .
N221 Zn6 I62 109.6(3) 3 .
N251 Zn6 I62 107.2(3) . .
N221 Zn6 I61 105.0(3) 3 .
N251 Zn6 I61 107.9(3) . .
I62 Zn6 I61 122.55(8) . .
C102 N101 C106 117.5(11) . .
C102 N101 Zn1 119.9(9) . .
C106 N101 Zn1 122.5(9) . .
N101 C102 C103 125.1(12) . .
N101 C102 H102 117.5 . .
C103 C102 H102 117.5 . .
C102 C103 C104 118.3(12) . .
C102 C103 H103 120.9 . .
C104 C103 H103 120.9 . .
C103 C104 C105 116.4(12) . .
C103 C104 C131 122.3(11) . .
C105 C104 C131 121.3(12) . .
C106 C105 C104 121.2(12) . .
C106 C105 H105 119.4 . .
C104 C105 H105 119.4 . .
C105 C106 N101 121.5(12) . .
C105 C106 H106 119.3 . .
N101 C106 H106 119.3 . .
C116 N111 C112 119.0(12) . .
C116 N111 Zn2 118.2(10) . .
C112 N111 Zn2 122.8(10) . .
N111 C112 C113 122.2(13) . .
N111 C112 H112 118.9 . .
C113 C112 H112 118.9 . .
C114 C113 C112 118.4(12) . .
C114 C113 H113 120.8 . .
C112 C113 H113 120.8 . .
C115 C114 C113 119.6(13) . .
C115 C114 C133 118.4(13) . .
C113 C114 C133 122.0(10) . .
C114 C115 C116 117.9(16) . .
C114 C115 H115 121.1 . .
C116 C115 H115 121.1 . .
N111 C116 C115 122.9(14) . .
N111 C116 H116 118.6 . .
C115 C116 H116 118.6 . .
C126 N121 C122 119.0(12) . .
C126 N121 Zn3 123.5(10) . .
C122 N121 Zn3 117.4(10) . .
N121 C122 C123 122.1(15) . .
N121 C122 H122 119.0 . .
C123 C122 H122 119.0 . .
C122 C123 C124 119.5(16) . .
C122 C123 H123 120.2 . .
C124 C123 H123 120.2 . .
C123 C124 C125 118.0(12) . .
C123 C124 C135 121.0(13) . .
C125 C124 C135 120.9(11) . .
C124 C125 C126 119.1(12) . .
C124 C125 H125 120.4 . .
C126 C125 H125 120.4 . .
N121 C126 C125 122.2(13) . .
N121 C126 H126 118.9 . .
C125 C126 H126 118.9 . .
N136 C131 N132 125.9(13) . .
N136 C131 C104 117.7(12) . .
N132 C131 C104 116.4(11) . .
C133 N132 C131 114.6(11) . .
N132 C133 N134 125.9(11) . .
N132 C133 C114 117.9(10) . .
N134 C133 C114 116.1(11) . .
C133 N134 C135 113.5(11) . .
N136 C135 N134 125.3(11) . .
N136 C135 C124 116.5(11) . .
N134 C135 C124 118.2(11) . .
C131 N136 C135 114.5(11) . .
C142 N141 C146 117.5(10) . .
C142 N141 Zn2 121.6(8) . .
C146 N141 Zn2 120.9(8) . .
N141 C142 C143 123.8(12) . .
N141 C142 H142 118.1 . .
C143 C142 H142 118.1 . .
C144 C143 C142 117.7(12) . .
C144 C143 H143 121.1 . .
C142 C143 H143 121.1 . .
C143 C144 C145 119.7(11) . .
C143 C144 C171 122.8(11) . .
C145 C144 C171 117.6(11) . .
C146 C145 C144 117.4(12) . .
C146 C145 H145 121.3 . .
C144 C145 H145 121.3 . .
N141 C146 C145 123.9(12) . .
N141 C146 H146 118.1 . .
C145 C146 H146 118.1 . .
C152 N151 C156 119.0(11) . .
C152 N151 Zn4 118.9(9) . .
C156 N151 Zn4 122.1(10) . .
C152 N151 Zn4A 112.0(10) . .
C156 N151 Zn4A 128.5(11) . .
N151 C152 C153 123.4(12) . .
N151 C152 H152 118.3 . .
C153 C152 H152 118.3 . .
C154 C153 C152 117.3(13) . .
C154 C153 H153 121.3 . .
C152 C153 H153 121.3 . .
C155 C154 C153 119.2(11) . .
C155 C154 C173 122.1(10) . .
C153 C154 C173 118.7(11) . .
C154 C155 C156 118.8(11) . .
C154 C155 H155 120.6 . .
C156 C155 H155 120.6 . .
N151 C156 C155 122.2(12) . .
N151 C156 H156 118.9 . .
C155 C156 H156 118.9 . .
C166 N161 C162 119.4(10) . .
C166 N161 Zn1 117.8(8) . 3_455
C162 N161 Zn1 122.8(8) . 3_455
C163 C162 N161 121.9(11) . .
C163 C162 H162 119.1 . .
N161 C162 H162 119.1 . .
C162 C163 C164 119.4(12) . .
C162 C163 H163 120.3 . .
C164 C163 H163 120.3 . .
C165 C164 C163 117.9(11) . .
C165 C164 C175 119.0(11) . .
C163 C164 C175 123.1(11) . .
C166 C165 C164 120.0(11) . .
C166 C165 H165 120.0 . .
C164 C165 H165 120.0 . .
N161 C166 C165 121.3(11) . .
N161 C166 H166 119.3 . .
C165 C166 H166 119.3 . .
N172 C171 N176 124.4(11) . .
N172 C171 C144 117.5(10) . .
N176 C171 C144 118.1(11) . .
C171 N172 C173 115.0(10) . .
N174 C173 N172 125.9(11) . .
N174 C173 C154 116.8(10) . .
N172 C173 C154 117.3(10) . .
C173 N174 C175 114.8(9) . .
N174 C175 N176 124.5(10) . .
N174 C175 C164 116.2(10) . .
N176 C175 C164 119.2(11) . .
C171 N176 C175 115.1(10) . .
C202 N201 C206 119.5(12) . .
C202 N201 Zn4 113.2(10) . .
C206 N201 Zn4 127.2(10) . .
C202 N201 Zn4A 124.0(11) . .
C206 N201 Zn4A 116.4(11) . .
N201 C202 C203 123.2(14) . .
N201 C202 H202 118.4 . .
C203 C202 H202 118.4 . .
C204 C203 C202 117.0(14) . .
C204 C203 H203 121.5 . .
C202 C203 H203 121.5 . .
C205 C204 C203 119.9(12) . .
C205 C204 C231 120.9(11) . .
C203 C204 C231 119.2(12) . .
C204 C205 C206 118.2(12) . .
C204 C205 H205 120.9 . .
C206 C205 H205 120.9 . .
N201 C206 C205 122.1(13) . .
N201 C206 H206 118.9 . .
C205 C206 H206 118.9 . .
C212 N211 C216 118.1(14) . .
C212 N211 Zn5 119.8(11) . .
C216 N211 Zn5 121.8(10) . .
N211 C212 C213 124.4(16) . .
N211 C212 H212 117.8 . .
C213 C212 H212 117.8 . .
C212 C213 C214 118.3(15) . .
C212 C213 H213 120.8 . .
C214 C213 H213 120.8 . .
C215 C214 C213 117.2(14) . .
C215 C214 C233 122.4(12) . .
C213 C214 C233 120.0(13) . .
C214 C215 C216 120.2(13) . .
C214 C215 H215 119.9 . .
C216 C215 H215 119.9 . .
N211 C216 C215 121.1(13) . .
N211 C216 H216 119.5 . .
C215 C216 H216 119.5 . .
C226 N221 C222 118.6(11) . .
C226 N221 Zn6 124.3(10) . 3_445
C222 N221 Zn6 117.1(9) . 3_445
N221 C222 C223 121.8(13) . .
N221 C222 H222 119.1 . .
C223 C222 H222 119.1 . .
C222 C223 C224 120.0(14) . .
C222 C223 H223 120.0 . .
C224 C223 H223 120.0 . .
C225 C224 C223 118.3(11) . .
C225 C224 C235 122.0(11) . .
C223 C224 C235 119.6(12) . .
C224 C225 C226 119.0(12) . .
C224 C225 H225 120.5 . .
C226 C225 H225 120.5 . .
N221 C226 C225 122.0(13) . .
N221 C226 H226 119.0 . .
C225 C226 H226 119.0 . .
N232 C231 N236 126.2(11) . .
N232 C231 C204 116.4(11) . .
N236 C231 C204 117.4(11) . .
C231 N232 C233 115.5(10) . .
N234 C233 N232 122.7(11) . .
N234 C233 C214 120.0(11) . .
N232 C233 C214 117.3(11) . .
C233 N234 C235 115.4(11) . .
N236 C235 N234 126.6(11) . .
N236 C235 C224 117.4(11) . .
N234 C235 C224 116.0(10) . .
C235 N236 C231 113.3(11) . .
C246 N241 C242 119.1(12) . .
C246 N241 Zn5 123.0(9) . .
C242 N241 Zn5 117.9(9) . .
N241 C242 C243 122.2(13) . .
N241 C242 H242 118.9 . .
C243 C242 H242 118.9 . .
C244 C243 C242 118.8(12) . .
C244 C243 H243 120.6 . .
C242 C243 H243 120.6 . .
C243 C244 C245 119.1(11) . .
C243 C244 C271 120.0(11) . .
C245 C244 C271 120.9(11) . .
C246 C245 C244 117.5(12) . .
C246 C245 H245 121.2 . .
C244 C245 H245 121.2 . .
N241 C246 C245 123.2(13) . .
N241 C246 H246 118.4 . .
C245 C246 H246 118.4 . .
C252 N251 C256 118.8(10) . .
C252 N251 Zn6 120.2(9) . .
C256 N251 Zn6 120.8(8) . .
N251 C252 C253 121.5(12) . .
N251 C252 H252 119.3 . .
C253 C252 H252 119.3 . .
C254 C253 C252 119.7(11) . .
C254 C253 H253 120.2 . .
C252 C253 H253 120.2 . .
C253 C254 C255 118.6(11) . .
C253 C254 C273 119.9(10) . .
C255 C254 C273 121.5(11) . .
C256 C255 C254 120.0(12) . .
C256 C255 H255 120.0 . .
C254 C255 H255 120.0 . .
N251 C256 C255 121.4(11) . .
N251 C256 H256 119.3 . .
C255 C256 H256 119.3 . .
C266 N261 C262 117.7(11) . .
C266 N261 Zn3 125.9(9) . 3_454
C262 N261 Zn3 115.9(9) . 3_454
N261 C262 C263 124.1(12) . .
N261 C262 H262 117.9 . .
C263 C262 H262 117.9 . .
C262 C263 C264 118.0(14) . .
C262 C263 H263 121.0 . .
C264 C263 H263 121.0 . .
C263 C264 C265 118.7(12) . .
C263 C264 C275 118.7(11) . .
C265 C264 C275 122.6(10) . .
C266 C265 C264 119.4(11) . .
C266 C265 H265 120.3 . .
C264 C265 H265 120.3 . .
N261 C266 C265 122.0(12) . .
N261 C266 H266 119.0 . .
C265 C266 H266 119.0 . .
N276 C271 N272 125.5(11) . .
N276 C271 C244 114.9(10) . .
N272 C271 C244 119.5(10) . .
C273 N272 C271 113.3(10) . .
N274 C273 N272 126.1(10) . .
N274 C273 C254 116.4(10) . .
N272 C273 C254 117.6(10) . .
C273 N274 C275 115.7(10) . .
N276 C275 N274 123.6(10) . .
N276 C275 C264 116.6(10) . .
N274 C275 C264 119.8(10) . .
C275 N276 C271 115.7(10) . .
C302 C301 C306 112(2) . .
C302 C301 H30A 109.1 . .
C306 C301 H30A 109.1 . .
C302 C301 H30B 109.1 . .
C306 C301 H30B 109.1 . .
H30A C301 H30B 107.9 . .
O310 C302 C301 124(3) . .
O310 C302 C303 119(3) . .
C301 C302 C303 117(2) . .
C304 C303 C302 123(2) . .
C304 C303 H303 118.5 . .
C302 C303 H303 118.5 . .
C303 C304 C311 124(2) . .
C303 C304 C305 122(2) . .
C311 C304 C305 110(2) . .
O309 C305 C304 103.4(16) . .
O309 C305 C312 107(2) . .
C304 C305 C312 110(2) . .
O309 C305 C306 103.1(17) . .
C304 C305 C306 113.8(19) . .
C312 C305 C306 118.3(17) . .
C307 C306 C313 109(2) . .
C307 C306 C301 117(2) . .
C313 C306 C301 111(2) . .
C307 C306 C305 99.3(17) . .
C313 C306 C305 110(2) . .
C301 C306 C305 110(2) . .
C314 C307 C308 123(2) . .
C314 C307 C306 131(2) . .
C308 C307 C306 105.6(19) . .
O315 C308 O309 121(2) . .
O315 C308 C307 129(2) . .
O309 C308 C307 109.2(18) . .
C308 O309 C305 110.2(18) . .
C304 C311 H31A 109.5 . .
C304 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
C304 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
C305 C312 H31D 109.5 . .
C305 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
C305 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
C306 C313 H31G 109.5 . .
C306 C313 H31H 109.5 . .
H31G C313 H31H 109.5 . .
C306 C313 H31I 109.5 . .
H31G C313 H31I 109.5 . .
H31H C313 H31I 109.5 . .
C307 C314 H31J 120.0 . .
C307 C314 H31K 120.0 . .
H31J C314 H31K 120.0 . .
C352 C351 C356 106(3) . .
C352 C351 H35A 110.5 . .
C356 C351 H35A 110.5 . .
C352 C351 H35B 110.5 . .
C356 C351 H35B 110.5 . .
H35A C351 H35B 108.7 . .
O360 C352 C351 122(4) . .
O360 C352 C353 121(4) . .
C351 C352 C353 113(3) . .
C354 C353 C352 126(3) . .
C354 C353 H353 117.0 . .
C352 C353 H353 117.0 . .
C353 C354 C361 128(3) . .
C353 C354 C355 119(3) . .
C361 C354 C355 113(3) . .
O359 C355 C354 107(2) . .
O359 C355 C362 103(3) . .
C354 C355 C362 110(2) . .
O359 C355 C356 102(2) . .
C354 C355 C356 115(2) . .
C362 C355 C356 118(3) . .
C357 C356 C363 109(3) . .
C357 C356 C351 117(3) . .
C363 C356 C351 112(3) . .
C357 C356 C355 100(2) . .
C363 C356 C355 109(3) . .
C351 C356 C355 108(3) . .
C364 C357 C358 127(4) . .
C364 C357 C356 130(4) . .
C358 C357 C356 103(3) . .
O365 C358 O359 119(4) . .
O365 C358 C357 130(4) . .
O359 C358 C357 111(3) . .
C358 O359 C355 109(3) . .
C354 C361 H36A 109.5 . .
C354 C361 H36B 109.5 . .
H36A C361 H36B 109.5 . .
C354 C361 H36C 109.5 . .
H36A C361 H36C 109.5 . .
H36B C361 H36C 109.5 . .
C355 C362 H36D 109.5 . .
C355 C362 H36E 109.5 . .
H36D C362 H36E 109.5 . .
C355 C362 H36F 109.5 . .
H36D C362 H36F 109.5 . .
H36E C362 H36F 109.5 . .
C356 C363 H36G 109.5 . .
C356 C363 H36H 109.5 . .
H36G C363 H36H 109.5 . .
C356 C363 H36I 109.5 . .
H36G C363 H36I 109.5 . .
H36H C363 H36I 109.5 . .
C357 C364 H36J 120.0 . .
C357 C364 H36K 120.0 . .
H36J C364 H36K 120.0 . .
C402 C401 C406 110(3) . .
C402 C401 H40A 109.6 . .
C406 C401 H40A 109.6 . .
C402 C401 H40B 109.6 . .
C406 C401 H40B 109.6 . .
H40A C401 H40B 108.1 . .
O410 C402 C401 123(4) . .
O410 C402 C403 116(3) . .
C401 C402 C403 114(3) . .
C404 C403 C402 126(3) . .
C404 C403 H403 117.2 . .
C402 C403 H403 117.2 . .
C403 C404 C411 124(4) . .
C403 C404 C405 114(3) . .
C411 C404 C405 118(3) . .
O409 C405 C412 105(3) . .
O409 C405 C404 105(3) . .
C412 C405 C404 106(3) . .
O409 C405 C406 104(2) . .
C412 C405 C406 117(3) . .
C404 C405 C406 118(3) . .
C407 C406 C413 109(3) . .
C407 C406 C401 118(3) . .
C413 C406 C401 109(3) . .
C407 C406 C405 99(2) . .
C413 C406 C405 110(3) . .
C401 C406 C405 111(3) . .
C414 C407 C408 126(4) . .
C414 C407 C406 129(4) . .
C408 C407 C406 105(3) . .
O415 C408 O409 115(4) . .
O415 C408 C407 132(4) . .
O409 C408 C407 110(3) . .
C408 O409 C405 109(3) . .
C404 C411 H41A 109.5 . .
C404 C411 H41B 109.5 . .
H41A C411 H41B 109.5 . .
C404 C411 H41C 109.5 . .
H41A C411 H41C 109.5 . .
H41B C411 H41C 109.5 . .
C405 C412 H41D 109.5 . .
C405 C412 H41E 109.5 . .
H41D C412 H41E 109.5 . .
C405 C412 H41F 109.5 . .
H41D C412 H41F 109.5 . .
H41E C412 H41F 109.5 . .
C406 C413 H41G 109.5 . .
C406 C413 H41H 109.5 . .
H41G C413 H41H 109.5 . .
C406 C413 H41I 109.5 . .
H41G C413 H41I 109.5 . .
H41H C413 H41I 109.5 . .
C407 C414 H41J 120.0 . .
C407 C414 H41K 120.0 . .
H41J C414 H41K 120.0 . .
C452 C451 C456 111(3) . .
C452 C451 H45A 109.3 . .
C456 C451 H45A 109.3 . .
C452 C451 H45B 109.3 . .
C456 C451 H45B 109.3 . .
H45A C451 H45B 108.0 . .
O460 C452 C451 123(4) . .
O460 C452 C453 115(4) . .
C451 C452 C453 114(3) . .
C454 C453 C452 129(3) . .
C454 C453 H453 115.7 . .
C452 C453 H453 115.7 . .
C453 C454 C461 123(3) . .
C453 C454 C455 119(3) . .
C461 C454 C455 118(3) . .
O459 C455 C454 107(3) . .
O459 C455 C462 107(3) . .
C454 C455 C462 107(3) . .
O459 C455 C456 103(2) . .
C454 C455 C456 114(3) . .
C462 C455 C456 117(3) . .
C457 C456 C463 108(3) . .
C457 C456 C451 119(3) . .
C463 C456 C451 110(3) . .
C457 C456 C455 100(2) . .
C463 C456 C455 109(3) . .
C451 C456 C455 110(3) . .
C464 C457 C458 126(4) . .
C464 C457 C456 129(4) . .
C458 C457 C456 105(3) . .
O465 C458 O459 117(4) . .
O465 C458 C457 133(4) . .
O459 C458 C457 110(3) . .
C458 O459 C455 108(3) . .
C454 C461 H46A 109.5 . .
C454 C461 H46B 109.5 . .
H46A C461 H46B 109.5 . .
C454 C461 H46C 109.5 . .
H46A C461 H46C 109.5 . .
H46B C461 H46C 109.5 . .
C455 C462 H46D 109.5 . .
C455 C462 H46E 109.5 . .
H46D C462 H46E 109.5 . .
C455 C462 H46F 109.5 . .
H46D C462 H46F 109.5 . .
H46E C462 H46F 109.5 . .
C456 C463 H46G 109.5 . .
C456 C463 H46H 109.5 . .
H46G C463 H46H 109.5 . .
C456 C463 H46I 109.5 . .
H46G C463 H46I 109.5 . .
H46H C463 H46I 109.5 . .
C457 C464 H46J 120.0 . .
C457 C464 H46K 120.0 . .
H46J C464 H46K 120.0 . .
C801 C801 C802 122(3) 2_656 .
C801 C801 H801 118.9 2_656 .
C802 C801 H801 118.9 . .
C801 C802 C803 120(4) . .
C801 C802 H802 120.1 . .
C803 C802 H802 120.1 . .
C803 C803 C802 115(2) 2_656 .
C803 C803 C804 124(3) 2_656 .
C802 C803 C804 121(4) . .
O805 C804 O806 104(5) . .
O805 C804 C803 139(5) . .
O806 C804 C803 117(5) . .
C807 O806 C804 152(7) . .
O806 C807 C808 162(8) . .
O806 C807 H80A 95.6 . .
C808 C807 H80A 95.6 . .
O806 C807 H80B 95.6 . .
C808 C807 H80B 95.6 . .
H80A C807 H80B 103.3 . .
C807 C808 H80C 109.5 . .
C807 C808 H80D 109.5 . .
H80C C808 H80D 109.5 . .
C807 C808 H80E 109.5 . .
H80C C808 H80E 109.5 . .
H80D C808 H80E 109.5 . .
C90F C90A C90B 107(3) . .
C90F C90A H90A 110.4 . .
C90B C90A H90A 110.4 . .
C90F C90A H90B 110.4 . .
C90B C90A H90B 110.4 . .
H90A C90A H90B 108.6 . .
C90C C90B C90A 102(3) . .
C90C C90B H90C 111.4 . .
C90A C90B H90C 111.4 . .
C90C C90B H90D 111.4 . .
C90A C90B H90D 111.4 . .
H90C C90B H90D 109.2 . .
C90D C90C C90B 115(4) . .
C90D C90C H90E 108.5 . .
C90B C90C H90E 108.5 . .
C90D C90C H90F 108.5 . .
C90B C90C H90F 108.5 . .
H90E C90C H90F 107.5 . .
C90C C90D C90E 116(3) . .
C90C C90D H90G 108.4 . .
C90E C90D H90G 108.4 . .
C90C C90D H90H 108.4 . .
C90E C90D H90H 108.4 . .
H90G C90D H90H 107.5 . .
C90F C90E C90D 101(3) . .
C90F C90E H90I 111.7 . .
C90D C90E H90I 111.7 . .
C90F C90E H90J 111.7 . .
C90D C90E H90J 111.7 . .
H90I C90E H90J 109.4 . .
C90E C90F C90A 110(3) . .
C90E C90F H90K 109.7 . .
C90A C90F H90K 109.7 . .
C90E C90F H90L 109.7 . .
C90A C90F H90L 109.7 . .
H90K C90F H90L 108.2 . .
C91B C91A C91F 111(4) . .
C91B C91A H91A 109.5 . .
C91F C91A H91A 109.5 . .
C91B C91A H91B 109.5 . .
C91F C91A H91B 109.5 . .
H91A C91A H91B 108.1 . .
C91A C91B C91C 112(3) . .
C91A C91B H91C 109.1 . .
C91C C91B H91C 109.1 . .
C91A C91B H91D 109.1 . .
C91C C91B H91D 109.1 . .
H91C C91B H91D 107.8 . .
C91B C91C C91D 112(3) . .
C91B C91C H91E 109.3 . .
C91D C91C H91E 109.3 . .
C91B C91C H91F 109.3 . .
C91D C91C H91F 109.3 . .
H91E C91C H91F 107.9 . .
C91C C91D C91E 110(4) . .
C91C C91D H91G 109.6 . .
C91E C91D H91G 109.6 . .
C91C C91D H91H 109.6 . .
C91E C91D H91H 109.6 . .
H91G C91D H91H 108.1 . .
C91F C91E C91D 109(3) . .
C91F C91E H91I 109.8 . .
C91D C91E H91I 109.8 . .
C91F C91E H91J 109.8 . .
C91D C91E H91J 109.8 . .
H91I C91E H91J 108.2 . .
C91E C91F C91A 114(3) . .
C91E C91F H91K 108.8 . .
C91A C91F H91K 108.8 . .
C91E C91F H91L 108.8 . .
C91A C91F H91L 108.8 . .
H91K C91F H91L 107.7 . .
C92F C92A C92B 116(3) . .
C92F C92A H92A 108.3 . .
C92B C92A H92A 108.3 . .
C92F C92A H92B 108.3 . .
C92B C92A H92B 108.3 . .
H92A C92A H92B 107.4 . .
C92A C92B C92C 112(4) . .
C92A C92B H92C 109.1 . .
C92C C92B H92C 109.1 . .
C92A C92B H92D 109.1 . .
C92C C92B H92D 109.1 . .
H92C C92B H92D 107.9 . .
C92D C92C C92B 107(4) . .
C92D C92C H92E 110.2 . .
C92B C92C H92E 110.2 . .
C92D C92C H92F 110.2 . .
C92B C92C H92F 110.2 . .
H92E C92C H92F 108.5 . .
C92E C92D C92C 118(3) . .
C92E C92D H92G 107.9 . .
C92C C92D H92G 107.9 . .
C92E C92D H92H 107.9 . .
C92C C92D H92H 107.9 . .
H92G C92D H92H 107.2 . .
C92F C92E C92D 122(3) . .
C92F C92E H92I 106.9 . .
C92D C92E H92I 106.9 . .
C92F C92E H92J 106.9 . .
C92D C92E H92J 106.9 . .
H92I C92E H92J 106.7 . .
C92E C92F C92A 116(3) . .
C92E C92F H92K 108.2 . .
C92A C92F H92K 108.2 . .
C92E C92F H92L 108.2 . .
C92A C92F H92L 108.2 . .
H92K C92F H92L 107.4 . .
C93F C93A C93B 106(2) . .
C93F C93A H93A 110.6 . .
C93B C93A H93A 110.6 . .
C93F C93A H93B 110.6 . .
C93B C93A H93B 110.6 . .
H93A C93A H93B 108.7 . .
C93C C93B C93A 124(3) . .
C93C C93B H93C 106.3 . .
C93A C93B H93C 106.3 . .
C93C C93B H93D 106.3 . .
C93A C93B H93D 106.3 . .
H93C C93B H93D 106.4 . .
C93B C93C C93D 116(3) . .
C93B C93C H93E 108.2 . .
C93D C93C H93E 108.2 . .
C93B C93C H93F 108.2 . .
C93D C93C H93F 108.2 . .
H93E C93C H93F 107.4 . .
C93E C93D C93C 109(2) . .
C93E C93D H93G 109.9 . .
C93C C93D H93G 109.9 . .
C93E C93D H93H 109.9 . .
C93C C93D H93H 109.9 . .
H93G C93D H93H 108.3 . .
C93F C93E C93D 130(3) . .
C93F C93E H93I 104.9 . .
C93D C93E H93I 104.9 . .
C93F C93E H93J 104.9 . .
C93D C93E H93J 104.9 . .
H93I C93E H93J 105.8 . .
C93E C93F C93A 120(3) . .
C93E C93F H93K 107.3 . .
C93A C93F H93K 107.3 . .
C93E C93F H93L 107.3 . .
C93A C93F H93L 107.3 . .
H93K C93F H93L 106.9 . .
C94B C94A C94F 106(3) . .
C94B C94A H94A 110.6 . .
C94F C94A H94A 110.6 . .
C94B C94A H94B 110.6 . .
C94F C94A H94B 110.6 . .
H94A C94A H94B 108.8 . .
C94A C94B C94C 108(4) . .
C94A C94B H94C 110.2 . .
C94C C94B H94C 110.2 . .
C94A C94B H94D 110.2 . .
C94C C94B H94D 110.2 . .
H94C C94B H94D 108.5 . .
C94D C94C C94B 107(4) . .
C94D C94C H94E 110.3 . .
C94B C94C H94E 110.3 . .
C94D C94C H94F 110.3 . .
C94B C94C H94F 110.3 . .
H94E C94C H94F 108.6 . .
C94E C94D C94C 106(3) . .
C94E C94D H94G 110.6 . .
C94C C94D H94G 110.6 . .
C94E C94D H94H 110.6 . .
C94C C94D H94H 110.6 . .
H94G C94D H94H 108.7 . .
C94D C94E C94F 107(3) . .
C94D C94E H94I 110.3 . .
C94F C94E H94I 110.3 . .
C94D C94E H94J 110.3 . .
C94F C94E H94J 110.3 . .
H94I C94E H94J 108.6 . .
C94E C94F C94A 106(3) . .
C94E C94F H94K 110.5 . .
C94A C94F H94K 110.5 . .
C94E C94F H94L 110.5 . .
C94A C94F H94L 110.5 . .
H94K C94F H94L 108.7 . .
C95B C95A C95F 110(4) . .
C95B C95A H95A 109.6 . .
C95F C95A H95A 109.6 . .
C95B C95A H95B 109.6 . .
C95F C95A H95B 109.6 . .
H95A C95A H95B 108.1 . .
C95C C95B C95A 112(3) . .
C95C C95B H95C 109.2 . .
C95A C95B H95C 109.2 . .
C95C C95B H95D 109.2 . .
C95A C95B H95D 109.2 . .
H95C C95B H95D 107.9 . .
C95B C95C C95D 112(3) . .
C95B C95C H95E 109.2 . .
C95D C95C H95E 109.2 . .
C95B C95C H95F 109.2 . .
C95D C95C H95F 109.2 . .
H95E C95C H95F 107.9 . .
C95E C95D C95C 112(4) . .
C95E C95D H95G 109.1 . .
C95C C95D H95G 109.1 . .
C95E C95D H95H 109.1 . .
C95C C95D H95H 109.1 . .
H95G C95D H95H 107.8 . .
C95D C95E C95F 113(3) . .
C95D C95E H95I 109.0 . .
C95F C95E H95I 109.0 . .
C95D C95E H95J 109.0 . .
C95F C95E H95J 109.0 . .
H95I C95E H95J 107.8 . .
C95E C95F C95A 111(3) . .
C95E C95F H95K 109.3 . .
C95A C95F H95K 109.3 . .
C95E C95F H95L 109.3 . .
C95A C95F H95L 109.3 . .
H95K C95F H95L 108.0 . .
C96F C96A C96B 109(4) . .
C96F C96A H96A 109.8 . .
C96B C96A H96A 109.8 . .
C96F C96A H96B 109.8 . .
C96B C96A H96B 109.8 . .
H96A C96A H96B 108.2 . .
C96C C96B C96A 109(3) . .
C96C C96B H96C 109.9 . .
C96A C96B H96C 109.9 . .
C96C C96B H96D 109.9 . .
C96A C96B H96D 109.9 . .
H96C C96B H96D 108.3 . .
C96B C96C C96D 110(4) . .
C96B C96C H96E 109.6 . .
C96D C96C H96E 109.6 . .
C96B C96C H96F 109.6 . .
C96D C96C H96F 109.6 . .
H96E C96C H96F 108.1 . .
C96E C96D C96C 111(4) . .
C96E C96D H96G 109.4 . .
C96C C96D H96G 109.4 . .
C96E C96D H96H 109.4 . .
C96C C96D H96H 109.4 . .
H96G C96D H96H 108.0 . .
C96D C96E C96F 109(3) . .
C96D C96E H96I 109.9 . .
C96F C96E H96I 109.9 . .
C96D C96E H96J 109.9 . .
C96F C96E H96J 109.9 . .
H96I C96E H96J 108.3 . .
C96A C96F C96E 109(4) . .
C96A C96F H96K 109.8 . .
C96E C96F H96K 109.8 . .
C96A C96F H96L 109.8 . .
C96E C96F H96L 109.8 . .
H96K C96F H96L 108.2 . .
C97B C97A C97F 109(3) . .
C97B C97A H97A 109.8 . .
C97F C97A H97A 109.8 . .
C97B C97A H97B 109.8 . .
C97F C97A H97B 109.8 . .
H97A C97A H97B 108.2 . .
C97A C97B C97C 108(4) . .
C97A C97B H97C 110.1 . .
C97C C97B H97C 110.1 . .
C97A C97B H97D 110.1 . .
C97C C97B H97D 110.1 . .
H97C C97B H97D 108.4 . .
C97B C97C C97D 110(4) . .
C97B C97C H97E 109.6 . .
C97D C97C H97E 109.6 . .
C97B C97C H97F 109.6 . .
C97D C97C H97F 109.6 . .
H97E C97C H97F 108.1 . .
C97E C97D C97C 109(3) . .
C97E C97D H97G 109.9 . .
C97C C97D H97G 109.9 . .
C97E C97D H97H 109.9 . .
C97C C97D H97H 109.9 . .
H97G C97D H97H 108.3 . .
C97F C97E C97D 109(4) . .
C97F C97E H97I 109.9 . .
C97D C97E H97I 109.9 . .
C97F C97E H97J 109.9 . .
C97D C97E H97J 109.9 . .
H97I C97E H97J 108.3 . .
C97E C97F C97A 110(4) . .
C97E C97F H97K 109.7 . .
C97A C97F H97K 109.7 . .
C97E C97F H97L 109.7 . .
C97A C97F H97L 109.7 . .
H97K C97F H97L 108.2 . .
C98F C98A C98B 110(3) . .
C98F C98A H98A 109.6 . .
C98B C98A H98A 109.6 . .
C98F C98A H98B 109.6 . .
C98B C98A H98B 109.6 . .
H98A C98A H98B 108.2 . .
C98C C98B C98A 107(3) . .
C98C C98B H98C 110.4 . .
C98A C98B H98C 110.4 . .
C98C C98B H98D 110.4 . .
C98A C98B H98D 110.4 . .
H98C C98B H98D 108.6 . .
C98B C98C C98D 113(4) . .
C98B C98C H98E 108.9 . .
C98D C98C H98E 108.9 . .
C98B C98C H98F 108.9 . .
C98D C98C H98F 108.9 . .
H98E C98C H98F 107.8 . .
C98E C98D C98C 112(3) . .
C98E C98D H98G 109.2 . .
C98C C98D H98G 109.2 . .
C98E C98D H98H 109.2 . .
C98C C98D H98H 109.2 . .
H98G C98D H98H 107.9 . .
C98D C98E C98F 106(3) . .
C98D C98E H98I 110.6 . .
C98F C98E H98I 110.6 . .
C98D C98E H98J 110.6 . .
C98F C98E H98J 110.6 . .
H98I C98E H98J 108.7 . .
C98E C98F C98A 112(4) . .
C98E C98F H98K 109.3 . .
C98A C98F H98K 109.3 . .
C98E C98F H98L 109.3 . .
C98A C98F H98L 109.3 . .
H98K C98F H98L 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.068(11) .
Zn1 N161 2.083(10) 3_545
Zn1 I11 2.490(10) .
Zn1 I12 2.521(10) .
Zn1 I14 2.571(10) .
Zn1 I13 2.589(12) .
Zn2 N141 2.059(9) .
Zn2 N111 2.069(11) .
Zn2 I23 2.385(13) .
Zn2 I22 2.528(4) .
Zn2 I24 2.557(13) .
Zn2 I21 2.599(6) .
Zn3 N261 2.060(10) 3_546
Zn3 N121 2.090(11) .
Zn3 I32 2.298(15) .
Zn3 I31 2.331(18) .
Zn3 I34 2.549(4) .
Zn3 I33 2.587(7) .
Zn4 N151 2.046(14) .
Zn4 N201 2.075(14) .
Zn4 I42 2.515(9) .
Zn4 I41 2.616(12) .
Zn4A N201 2.124(19) .
Zn4A N151 2.141(18) .
Zn4A I43 2.365(15) .
Zn4A I44 2.573(18) .
Zn5 N211 2.063(12) .
Zn5 N241 2.077(11) .
Zn5 I53 2.35(2) .
Zn5 I52 2.530(6) .
Zn5 I54 2.60(2) .
Zn5 I51 2.609(8) .
Zn6 N221 2.053(10) 3
Zn6 N251 2.059(10) .
Zn6 I62 2.529(2) .
Zn6 I61 2.562(2) .
N101 C102 1.304(19) .
N101 C106 1.363(18) .
C102 C103 1.36(2) .
C102 H102 0.9500 .
C103 C104 1.395(19) .
C103 H103 0.9500 .
C104 C105 1.402(17) .
C104 C131 1.482(19) .
C105 C106 1.33(2) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.31(2) .
N111 C112 1.325(19) .
C112 C113 1.383(18) .
C112 H112 0.9500 .
C113 C114 1.375(19) .
C113 H113 0.9500 .
C114 C115 1.371(18) .
C114 C133 1.492(16) .
C115 C116 1.39(2) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.32(2) .
N121 C122 1.36(2) .
C122 C123 1.37(2) .
C122 H122 0.9500 .
C123 C124 1.39(2) .
C123 H123 0.9500 .
C124 C125 1.391(19) .
C124 C135 1.468(16) .
C125 C126 1.398(18) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.326(17) .
C131 N132 1.344(17) .
N132 C133 1.321(17) .
C133 N134 1.353(16) .
N134 C135 1.357(17) .
C135 N136 1.343(17) .
N141 C142 1.323(19) .
N141 C146 1.330(18) .
C142 C143 1.395(18) .
C142 H142 0.9500 .
C143 C144 1.377(17) .
C143 H143 0.9500 .
C144 C145 1.392(19) .
C144 C171 1.471(16) .
C145 C146 1.389(18) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.32(2) .
N151 C156 1.327(18) .
C152 C153 1.399(18) .
C152 H152 0.9500 .
C153 C154 1.387(17) .
C153 H153 0.9500 .
C154 C155 1.384(17) .
C154 C173 1.486(15) .
C155 C156 1.388(17) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.327(17) .
N161 C162 1.358(18) .
C162 C163 1.354(18) .
C162 H162 0.9500 .
C163 C164 1.397(17) .
C163 H163 0.9500 .
C164 C165 1.382(17) .
C164 C175 1.483(15) .
C165 C166 1.378(18) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.328(17) .
C171 N176 1.340(15) .
N172 C173 1.333(15) .
C173 N174 1.321(15) .
N174 C175 1.331(16) .
C175 N176 1.346(15) .
N201 C202 1.29(2) .
N201 C206 1.318(19) .
C202 C203 1.42(2) .
C202 H202 0.9500 .
C203 C204 1.37(2) .
C203 H203 0.9500 .
C204 C205 1.370(19) .
C204 C231 1.498(16) .
C205 C206 1.402(19) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.31(2) .
N211 C216 1.347(18) .
C212 C213 1.36(3) .
C212 H212 0.9500 .
C213 C214 1.42(2) .
C213 H213 0.9500 .
C214 C215 1.35(2) .
C214 C233 1.446(18) .
C215 C216 1.41(2) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C226 1.328(17) .
N221 C222 1.34(2) .
C222 C223 1.36(2) .
C222 H222 0.9500 .
C223 C224 1.392(18) .
C223 H223 0.9500 .
C224 C225 1.36(2) .
C224 C235 1.479(15) .
C225 C226 1.400(18) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N232 1.316(17) .
C231 N236 1.333(16) .
N232 C233 1.374(16) .
C233 N234 1.325(16) .
N234 C235 1.335(17) .
C235 N236 1.331(16) .
N241 C246 1.312(19) .
N241 C242 1.355(18) .
C242 C243 1.395(17) .
C242 H242 0.9500 .
C243 C244 1.367(17) .
C243 H243 0.9500 .
C244 C245 1.428(16) .
C244 C271 1.489(16) .
C245 C246 1.390(18) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.348(16) .
N251 C256 1.359(17) .
C252 C253 1.389(17) .
C252 H252 0.9500 .
C253 C254 1.377(18) .
C253 H253 0.9500 .
C254 C255 1.383(15) .
C254 C273 1.489(15) .
C255 C256 1.375(18) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.339(16) .
N261 C262 1.352(19) .
C262 C263 1.373(19) .
C262 H262 0.9500 .
C263 C264 1.387(16) .
C263 H263 0.9500 .
C264 C265 1.398(18) .
C264 C275 1.472(15) .
C265 C266 1.389(16) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.338(15) .
C271 N272 1.342(15) .
N272 C273 1.338(16) .
C273 N274 1.323(15) .
N274 C275 1.343(14) .
C275 N276 1.326(15) .
C301 C302 1.48(3) .
C301 C306 1.56(4) .
C301 H30A 0.9900 .
C301 H30B 0.9900 .
C302 O310 1.29(3) .
C302 C303 1.53(4) .
C303 C304 1.29(3) .
C303 H303 0.9500 .
C304 C311 1.42(4) .
C304 C305 1.50(3) .
C305 O309 1.48(3) .
C305 C312 1.51(3) .
C305 C306 1.56(3) .
C306 C307 1.52(3) .
C306 C313 1.52(3) .
C307 C314 1.32(4) .
C307 C308 1.49(3) .
C308 O315 1.21(3) .
C308 O309 1.34(3) .
C311 H31A 0.9800 .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C312 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C313 H31G 0.9800 .
C313 H31H 0.9800 .
C313 H31I 0.9800 .
C314 H31J 0.9500 .
C314 H31K 0.9500 .
C351 C352 1.50(4) .
C351 C356 1.57(4) .
C351 H35A 0.9900 .
C351 H35B 0.9900 .
C352 O360 1.27(4) .
C352 C353 1.52(4) .
C353 C354 1.29(3) .
C353 H353 0.9500 .
C354 C361 1.41(4) .
C354 C355 1.49(3) .
C355 O359 1.47(3) .
C355 C362 1.51(3) .
C355 C356 1.57(4) .
C356 C357 1.51(3) .
C356 C363 1.52(3) .
C357 C364 1.31(4) .
C357 C358 1.49(4) .
C358 O365 1.20(3) .
C358 O359 1.37(3) .
C361 H36A 0.9800 .
C361 H36B 0.9800 .
C361 H36C 0.9800 .
C362 H36D 0.9800 .
C362 H36E 0.9800 .
C362 H36F 0.9800 .
C363 H36G 0.9800 .
C363 H36H 0.9800 .
C363 H36I 0.9800 .
C364 H36J 0.9500 .
C364 H36K 0.9500 .
C401 C402 1.49(4) .
C401 C406 1.57(4) .
C401 H40A 0.9900 .
C401 H40B 0.9900 .
C402 O410 1.27(4) .
C402 C403 1.53(4) .
C403 C404 1.28(4) .
C403 H403 0.9500 .
C404 C411 1.41(4) .
C404 C405 1.49(3) .
C405 O409 1.47(3) .
C405 C412 1.49(3) .
C405 C406 1.57(4) .
C406 C407 1.52(3) .
C406 C413 1.53(4) .
C407 C414 1.32(4) .
C407 C408 1.49(4) .
C408 O415 1.23(3) .
C408 O409 1.36(3) .
C411 H41A 0.9800 .
C411 H41B 0.9800 .
C411 H41C 0.9800 .
C412 H41D 0.9800 .
C412 H41E 0.9800 .
C412 H41F 0.9800 .
C413 H41G 0.9800 .
C413 H41H 0.9800 .
C413 H41I 0.9800 .
C414 H41J 0.9500 .
C414 H41K 0.9500 .
C451 C452 1.49(4) .
C451 C456 1.57(4) .
C451 H45A 0.9900 .
C451 H45B 0.9900 .
C452 O460 1.29(4) .
C452 C453 1.53(4) .
C453 C454 1.25(4) .
C453 H453 0.9500 .
C454 C461 1.41(4) .
C454 C455 1.48(3) .
C455 O459 1.47(3) .
C455 C462 1.49(3) .
C455 C456 1.57(4) .
C456 C457 1.51(3) .
C456 C463 1.52(4) .
C457 C464 1.32(4) .
C457 C458 1.49(4) .
C458 O465 1.21(3) .
C458 O459 1.36(3) .
C461 H46A 0.9800 .
C461 H46B 0.9800 .
C461 H46C 0.9800 .
C462 H46D 0.9800 .
C462 H46E 0.9800 .
C462 H46F 0.9800 .
C463 H46G 0.9800 .
C463 H46H 0.9800 .
C463 H46I 0.9800 .
C464 H46J 0.9500 .
C464 H46K 0.9500 .
C801 C801 1.07(7) 2_656
C801 C802 1.41(6) .
C801 H801 0.9500 .
C802 C803 1.46(6) .
C802 H802 0.9500 .
C803 C803 1.41(7) 2_656
C803 C804 1.51(3) .
C804 O805 1.35(7) .
C804 O806 1.47(6) .
O806 C807 1.45(3) .
C807 C808 1.55(3) .
C807 H80A 0.9900 .
C807 H80B 0.9900 .
C808 H80C 0.9800 .
C808 H80D 0.9800 .
C808 H80E 0.9800 .
C90A C90F 1.56(3) .
C90A C90B 1.58(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C90B C90C 1.54(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C90C C90D 1.53(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C90D C90E 1.56(3) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C90E C90F 1.50(3) .
C90E H90I 0.9900 .
C90E H90J 0.9900 .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91A C91B 1.50(3) .
C91A C91F 1.55(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C91B C91C 1.53(3) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C91C C91D 1.54(3) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C91D C91E 1.55(3) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C91E C91F 1.53(3) .
C91E H91I 0.9900 .
C91E H91J 0.9900 .
C91F H91K 0.9900 .
C91F H91L 0.9900 .
C92A C92F 1.54(3) .
C92A C92B 1.54(3) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C92B C92C 1.55(3) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C92C C92D 1.53(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C92D C92E 1.51(3) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C92E C92F 1.50(3) .
C92E H92I 0.9900 .
C92E H92J 0.9900 .
C92F H92K 0.9900 .
C92F H92L 0.9900 .
C93A C93F 1.52(3) .
C93A C93B 1.54(3) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C93B C93C 1.49(3) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C93C C93D 1.55(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C93D C93E 1.51(3) .
C93D H93G 0.9900 .
C93D H93H 0.9900 .
C93E C93F 1.49(3) .
C93E H93I 0.9900 .
C93E H93J 0.9900 .
C93F H93K 0.9900 .
C93F H93L 0.9900 .
C94A C94B 1.54(3) .
C94A C94F 1.56(3) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C94B C94C 1.56(3) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C94C C94D 1.55(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C94D C94E 1.54(3) .
C94D H94G 0.9900 .
C94D H94H 0.9900 .
C94E C94F 1.55(3) .
C94E H94I 0.9900 .
C94E H94J 0.9900 .
C94F H94K 0.9900 .
C94F H94L 0.9900 .
C95A C95B 1.53(3) .
C95A C95F 1.54(3) .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C95B C95C 1.52(3) .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C95C C95D 1.53(3) .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
C95D C95E 1.53(3) .
C95D H95G 0.9900 .
C95D H95H 0.9900 .
C95E C95F 1.53(3) .
C95E H95I 0.9900 .
C95E H95J 0.9900 .
C95F H95K 0.9900 .
C95F H95L 0.9900 .
C96A C96F 1.54(3) .
C96A C96B 1.55(3) .
C96A H96A 0.9900 .
C96A H96B 0.9900 .
C96B C96C 1.54(3) .
C96B H96C 0.9900 .
C96B H96D 0.9900 .
C96C C96D 1.55(3) .
C96C H96E 0.9900 .
C96C H96F 0.9900 .
C96D C96E 1.54(3) .
C96D H96G 0.9900 .
C96D H96H 0.9900 .
C96E C96F 1.55(3) .
C96E H96I 0.9900 .
C96E H96J 0.9900 .
C96F H96K 0.9900 .
C96F H96L 0.9900 .
C97A C97B 1.54(3) .
C97A C97F 1.55(3) .
C97A H97A 0.9900 .
C97A H97B 0.9900 .
C97B C97C 1.55(3) .
C97B H97C 0.9900 .
C97B H97D 0.9900 .
C97C C97D 1.55(3) .
C97C H97E 0.9900 .
C97C H97F 0.9900 .
C97D C97E 1.54(3) .
C97D H97G 0.9900 .
C97D H97H 0.9900 .
C97E C97F 1.54(3) .
C97E H97I 0.9900 .
C97E H97J 0.9900 .
C97F H97K 0.9900 .
C97F H97L 0.9900 .
C98A C98F 1.55(3) .
C98A C98B 1.55(3) .
C98A H98A 0.9900 .
C98A H98B 0.9900 .
C98B C98C 1.53(3) .
C98B H98C 0.9900 .
C98B H98D 0.9900 .
C98C C98D 1.54(3) .
C98C H98E 0.9900 .
C98C H98F 0.9900 .
C98D C98E 1.52(3) .
C98D H98G 0.9900 .
C98D H98H 0.9900 .
C98E C98F 1.54(3) .
C98E H98I 0.9900 .
C98E H98J 0.9900 .
C98F H98K 0.9900 .
C98F H98L 0.9900 .
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
C105 H105 O310 0.95 2.49 3.34(3) 149.1 2_656
C106 H106 I12 0.95 3.20 3.826(16) 125.1 .
C106 H106 I14 0.95 3.13 3.777(17) 126.8 .
C112 H112 I22 0.95 3.28 3.900(15) 125.0 .
C112 H112 I24 0.95 3.00 3.670(19) 128.4 .
C122 H122 I32 0.95 3.19 3.71(2) 116.8 .
C122 H122 I34 0.95 3.33 3.849(18) 116.5 .
C126 H126 I31 0.95 3.10 3.70(2) 122.7 .
C126 H126 I33 0.95 3.18 3.831(13) 127.1 .
C126 H126 O410 0.95 2.61 3.34(4) 133.3 .
C142 H142 I42 0.95 3.05 3.837(15) 140.9 4_556
C142 H142 I44 0.95 3.10 3.861(17) 138.2 4_556
C145 H145 I12 0.95 3.17 3.846(17) 129.4 3_445
C145 H145 I14 0.95 3.26 3.883(17) 125.2 3_445
C146 H146 I21 0.95 3.12 3.793(13) 129.3 .
C146 H146 I23 0.95 3.14 3.765(14) 124.9 .
C156 H156 I11 0.95 3.29 3.814(18) 117.1 3_445
C156 H156 I13 0.95 3.32 3.807(17) 113.7 3_445
C162 H162 I14 0.95 3.26 3.865(18) 123.7 3_455
C166 H166 I11 0.95 3.07 3.659(17) 121.6 3_455
C166 H166 I13 0.95 3.14 3.766(18) 125.2 3_455
C202 H202 I42 0.95 3.22 3.797(17) 121.3 .
C206 H206 I41 0.95 3.23 3.853(15) 124.6 .
C206 H206 I43 0.95 3.09 3.755(18) 128.6 .
C216 H216 I52 0.95 3.15 3.776(17) 125.0 .
C216 H216 I54 0.95 3.17 3.78(2) 123.8 .
C226 H226 I62 0.95 3.27 3.880(13) 123.9 3_445
C242 H242 I51 0.95 3.16 3.807(16) 127.0 .
C242 H242 I53 0.95 3.06 3.65(2) 121.8 .
C245 H245 O315 0.95 2.57 3.45(2) 155.6 .
C246 H246 I54 0.95 3.14 3.77(2) 125.5 .
C252 H252 I61 0.95 3.19 3.815(13) 124.8 .
C253 H253 I52 0.95 3.15 3.881(14) 135.2 1_565
C253 H253 I54 0.95 3.30 3.97(2) 129.4 1_565
C256 H256 I32 0.95 3.15 3.954(18) 143.2 2_656
C256 H256 I34 0.95 3.10 3.941(12) 149.2 2_656
C263 H263 I61 0.95 3.30 3.755(15) 111.5 4_545
C266 H266 I32 0.95 3.25 3.760(18) 115.3 3_454
C266 H266 I51 0.95 3.31 3.816(13) 115.2 1_565
C266 H266 I53 0.95 3.29 3.816(17) 116.9 1_565
C351 H35B O310 0.99 2.35 2.90(6) 114.2 4_546
C362 H36E I41 0.98 3.10 3.76(3) 125.7 2_556
C403 H403 I44 0.95 3.00 3.93(4) 167.7 4_556
