#------------------------------------------------------------------------------
#$Date: 2017-05-31 04:19:47 +0300 (Wed, 31 May 2017) $
#$Revision: 197055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546128.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_1546128
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), 2.61(C10 H10 O3), 1.11(C6 H5 N O2), 2.05(C6 H12)'
_chemical_formula_sum            'C117.06 H104.25 I12 N25.11 O10.05 Zn6'
_chemical_formula_weight         3938.54
_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                 101.028(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.9084(6)
_cell_length_b                   14.9228(2)
_cell_length_c                   29.6669(5)
_cell_measurement_reflns_used    24831
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.4410
_cell_measurement_theta_min      1.9960
_cell_volume                     15169.0(4)
_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      93(2)
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            72883
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.048
_diffrn_reflns_theta_min         1.963
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             7515
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details
;
 Flack x determined using 7518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.059(20)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2126
_refine_ls_number_reflns         33613
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1920
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.870
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                21757
_reflns_number_total             33613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01524k2.cif
_cod_data_source_block           SHELXT_b
_cod_database_code               1546128
_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 0.6701(4) 0.1337(10) 0.5133(3) 0.0452(17) Uani 0.50(2) 1 d . . P A 1
I11 I 0.6253(2) 0.1531(6) 0.4357(2) 0.0610(13) Uani 0.50(2) 1 d . . P A 1
I12 I 0.73109(15) 0.2283(4) 0.53842(13) 0.0556(15) Uani 0.50(2) 1 d . . P A 1
Zn1A Zn 0.6751(5) 0.1306(11) 0.5227(6) 0.083(3) Uani 0.50(2) 1 d . . P A 2
I13 I 0.6349(5) 0.1588(7) 0.4431(5) 0.102(3) Uani 0.50(2) 1 d . . P A 2
I14 I 0.7369(4) 0.2150(8) 0.5541(8) 0.129(4) Uani 0.50(2) 1 d . . P A 2
Zn2 Zn 0.3704(3) -0.1009(10) 0.6949(4) 0.060(2) Uani 0.59(3) 1 d . . P B 1
I21 I 0.38491(15) -0.2522(4) 0.6578(2) 0.0750(14) Uani 0.59(3) 1 d . . P B 1
I22 I 0.3509(3) -0.0906(8) 0.7705(4) 0.090(2) Uani 0.59(3) 1 d . . P B 1
Zn2A Zn 0.3679(6) -0.0948(16) 0.7003(7) 0.102(6) Uani 0.41(3) 1 d . . P B 2
I23 I 0.3815(4) -0.2437(8) 0.6713(8) 0.136(4) Uani 0.41(3) 1 d . . P B 2
I24 I 0.3480(4) -0.0593(14) 0.7780(5) 0.096(4) Uani 0.41(3) 1 d . . P B 2
Zn3 Zn 0.57863(5) 0.62006(12) 0.84238(5) 0.0522(4) Uani 1 1 d . . . . .
I31 I 0.52459(3) 0.64911(9) 0.88701(3) 0.0720(3) Uani 1 1 d . . . . .
I32 I 0.61423(4) 0.73378(8) 0.80236(4) 0.0751(3) Uani 1 1 d . . . . .
Zn4 Zn 0.07968(5) -0.13774(12) 0.33975(5) 0.0512(4) Uani 1 1 d . . . . .
I41 I 0.02621(3) -0.16390(9) 0.38565(4) 0.0731(3) Uani 1 1 d . . . . .
I42 I 0.11266(3) -0.25191(8) 0.29769(3) 0.0685(3) Uani 1 1 d . . . . .
Zn5 Zn 0.1795(3) 0.3539(6) 0.0276(4) 0.104(3) Uani 0.669(16) 1 d . . P C 1
I51 I 0.1403(4) 0.3168(5) -0.0527(3) 0.150(2) Uani 0.669(16) 1 d . . P C 1
I52 I 0.2450(2) 0.2797(3) 0.0612(5) 0.128(3) Uani 0.669(16) 1 d . . P C 1
Zn5A Zn 0.1746(3) 0.3527(9) 0.0162(4) 0.041(2) Uani 0.331(16) 1 d . . P C 2
I53 I 0.1284(2) 0.3288(6) -0.0596(3) 0.0644(19) Uani 0.331(16) 1 d . . P C 2
I54 I 0.23250(19) 0.2578(5) 0.0387(2) 0.0644(19) Uani 0.331(16) 1 d . . P C 2
Zn6 Zn 0.3743(2) 1.0942(5) 0.1895(3) 0.0456(12) Uani 0.579(15) 1 d . . P D 1
I61 I 0.38977(14) 1.2401(3) 0.15218(12) 0.0788(13) Uani 0.579(15) 1 d . . P D 1
I62 I 0.35436(10) 1.0892(3) 0.26841(11) 0.0706(13) Uani 0.579(15) 1 d . . P D 1
Zn6A Zn 0.3691(5) 1.0929(12) 0.1986(6) 0.108(5) Uani 0.421(15) 1 d . . P D 2
I63 I 0.3861(3) 1.2303(7) 0.1563(4) 0.192(6) Uani 0.421(15) 1 d . . P D 2
I64 I 0.3466(4) 1.0929(8) 0.2714(3) 0.219(7) Uani 0.421(15) 1 d . . P D 2
N101 N 0.6379(3) 0.1513(9) 0.5656(4) 0.061(3) Uani 1 1 d . . . . .
C102 C 0.6068(5) 0.1007(13) 0.5651(6) 0.087(6) Uani 1 1 d . . . . .
H102 H 0.601616 0.053754 0.543148 0.104 Uiso 1 1 calc R U . . .
C103 C 0.5817(5) 0.1126(13) 0.5948(6) 0.081(5) Uani 1 1 d . . . . .
H103 H 0.559950 0.073819 0.593510 0.097 Uiso 1 1 calc R U . . .
C104 C 0.5878(3) 0.1793(8) 0.6259(4) 0.044(3) Uani 1 1 d . . . . .
C105 C 0.6183(5) 0.2392(12) 0.6240(5) 0.077(4) Uani 1 1 d . . . . .
H105 H 0.621438 0.292545 0.641775 0.093 Uiso 1 1 calc R U . . .
C106 C 0.6440(4) 0.2172(10) 0.5946(4) 0.056(3) Uani 1 1 d . . . . .
H106 H 0.666966 0.252110 0.596149 0.067 Uiso 1 1 calc R U . . .
N111 N 0.4182(3) -0.0224(8) 0.6981(4) 0.060(3) Uani 1 1 d . . . . .
C112 C 0.4349(4) 0.0248(11) 0.7345(6) 0.065(4) Uani 1 1 d . . . . .
H112 H 0.423914 0.019454 0.761357 0.078 Uiso 1 1 calc R U . . .
C113 C 0.4670(4) 0.0815(10) 0.7371(5) 0.056(4) Uani 1 1 d . . . . .
H113 H 0.478115 0.112785 0.764349 0.067 Uiso 1 1 calc R U . . .
C114 C 0.4816(4) 0.0890(10) 0.6964(5) 0.055(3) Uani 1 1 d . . . . .
C115 C 0.4650(5) 0.0380(14) 0.6591(5) 0.077(5) Uani 1 1 d . . . . .
H115 H 0.476174 0.039912 0.632351 0.093 Uiso 1 1 calc R U . . .
C116 C 0.4323(5) -0.0163(14) 0.6587(5) 0.089(6) Uani 1 1 d . . . . .
H116 H 0.420453 -0.047773 0.631852 0.106 Uiso 1 1 calc R U . . .
N121 N 0.5616(3) 0.5155(8) 0.7961(3) 0.047(3) Uani 1 1 d . . . . .
C122 C 0.5819(5) 0.5029(12) 0.7635(6) 0.076(5) Uani 1 1 d . . . . .
H122 H 0.600978 0.546236 0.759837 0.091 Uiso 1 1 calc R U . . .
C123 C 0.5771(4) 0.4321(11) 0.7355(5) 0.067(4) Uani 1 1 d . . . . .
H123 H 0.591091 0.427951 0.711113 0.080 Uiso 1 1 calc R U . . .
C124 C 0.5499(3) 0.3609(11) 0.7427(4) 0.053(3) Uani 1 1 d . . . . .
C125 C 0.5267(4) 0.3805(10) 0.7755(5) 0.054(4) Uani 1 1 d . . . . .
H125 H 0.506420 0.340596 0.779720 0.065 Uiso 1 1 calc R U . . .
C126 C 0.5335(3) 0.4586(9) 0.8019(4) 0.048(3) Uani 1 1 d . . . . .
H126 H 0.517897 0.471280 0.824078 0.057 Uiso 1 1 calc R U . . .
C131 C 0.5624(4) 0.1978(10) 0.6598(4) 0.051(3) Uani 1 1 d . . . . .
N132 N 0.5345(3) 0.1340(8) 0.6612(4) 0.054(3) Uani 1 1 d . . . . .
C133 C 0.5137(4) 0.1502(10) 0.6933(4) 0.050(3) Uani 1 1 d . . . . .
N134 N 0.5186(3) 0.2219(8) 0.7236(3) 0.050(3) Uani 1 1 d . . . . .
C135 C 0.5454(3) 0.2820(10) 0.7153(4) 0.046(3) Uani 1 1 d . . . . .
N136 N 0.5687(3) 0.2715(8) 0.6845(4) 0.052(3) Uani 1 1 d . . . . .
N141 N 0.3267(3) -0.0347(10) 0.6499(4) 0.064(4) Uani 1 1 d . . . . .
C142 C 0.3172(4) 0.0498(12) 0.6544(5) 0.069(4) Uani 1 1 d . . . . .
H142 H 0.331394 0.081518 0.680012 0.082 Uiso 1 1 calc R U . . .
C143 C 0.2895(4) 0.0949(10) 0.6263(4) 0.054(3) Uani 1 1 d . . . . .
H143 H 0.284911 0.156617 0.631042 0.065 Uiso 1 1 calc R U . . .
C144 C 0.2672(4) 0.0477(8) 0.5892(4) 0.046(3) Uani 1 1 d . . . . .
C145 C 0.2756(4) -0.0402(11) 0.5851(5) 0.064(4) Uani 1 1 d . . . . .
H145 H 0.259838 -0.074911 0.561839 0.077 Uiso 1 1 calc R U . . .
C146 C 0.3077(4) -0.0820(11) 0.6148(5) 0.066(4) Uani 1 1 d . . . . .
H146 H 0.315128 -0.141838 0.609671 0.079 Uiso 1 1 calc R U . . .
N151 N 0.1205(3) -0.0672(8) 0.3861(4) 0.054(3) Uani 1 1 d . . . . .
C152 C 0.1117(6) 0.0146(11) 0.3956(6) 0.104(8) Uani 1 1 d . . . . .
H152 H 0.089126 0.040616 0.377273 0.125 Uiso 1 1 calc R U . . .
C153 C 0.1320(6) 0.0649(12) 0.4294(7) 0.106(8) Uani 1 1 d . . . . .
H153 H 0.123967 0.124282 0.434311 0.127 Uiso 1 1 calc R U . . .
C154 C 0.1652(3) 0.0287(8) 0.4572(4) 0.041(3) Uani 1 1 d . . . . .
C155 C 0.1755(4) -0.0561(10) 0.4457(4) 0.056(4) Uani 1 1 d . . . . .
H155 H 0.198448 -0.083567 0.462273 0.068 Uiso 1 1 calc R U . . .
C156 C 0.1518(4) -0.1020(11) 0.4093(5) 0.064(4) Uani 1 1 d . . . . .
H156 H 0.159088 -0.160626 0.401730 0.076 Uiso 1 1 calc R U . . .
N161 N 0.1826(3) 0.4969(8) 0.5239(5) 0.058(3) Uani 1 1 d . . . . .
C162 C 0.2126(5) 0.4622(13) 0.5509(6) 0.075(5) Uani 1 1 d . . . . .
H162 H 0.231516 0.501781 0.567539 0.090 Uiso 1 1 calc R U . . .
C163 C 0.2188(5) 0.3706(11) 0.5571(6) 0.067(4) Uani 1 1 d . . . . .
H163 H 0.239790 0.349538 0.579791 0.081 Uiso 1 1 calc R U . . .
C164 C 0.1945(4) 0.3104(9) 0.5304(4) 0.047(3) Uani 1 1 d . . . . .
C165 C 0.1629(5) 0.3451(11) 0.5007(6) 0.070(4) Uani 1 1 d . . . . .
H165 H 0.144546 0.306166 0.482745 0.084 Uiso 1 1 calc R U . . .
C166 C 0.1580(5) 0.4392(11) 0.4968(6) 0.068(4) Uani 1 1 d . . . . .
H166 H 0.136939 0.462742 0.474902 0.081 Uiso 1 1 calc R U . . .
C171 C 0.2364(4) 0.0910(9) 0.5578(5) 0.051(3) Uani 1 1 d . . . . .
N172 N 0.2181(3) 0.0409(7) 0.5230(4) 0.045(2) Uani 1 1 d . . . . .
C173 C 0.1881(3) 0.0806(8) 0.4948(4) 0.043(3) Uani 1 1 d . . . . .
N174 N 0.1782(3) 0.1666(7) 0.4977(4) 0.047(2) Uani 1 1 d . . . . .
C175 C 0.2014(4) 0.2155(9) 0.5320(4) 0.046(3) Uani 1 1 d . . . . .
N176 N 0.2291(3) 0.1803(8) 0.5630(4) 0.053(3) Uani 1 1 d . . . . .
N201 N 0.0614(3) -0.0369(8) 0.2942(3) 0.051(3) Uani 1 1 d . . . . .
C202 C 0.0834(5) -0.0173(11) 0.2626(5) 0.068(4) Uani 1 1 d . . . . .
H202 H 0.102514 -0.059070 0.256945 0.082 Uiso 1 1 calc R U . . .
C203 C 0.0786(5) 0.0653(11) 0.2373(5) 0.069(4) Uani 1 1 d . . . . .
H203 H 0.095257 0.080309 0.216605 0.083 Uiso 1 1 calc R U . . .
C204 C 0.0503(4) 0.1199(9) 0.2438(4) 0.047(3) Uani 1 1 d . . . . .
C205 C 0.0280(4) 0.1032(10) 0.2750(4) 0.050(3) Uani 1 1 d . . . . .
H205 H 0.008839 0.144919 0.280425 0.060 Uiso 1 1 calc R U . . .
C206 C 0.0339(4) 0.0236(10) 0.2991(4) 0.051(3) Uani 1 1 d . . . . .
H206 H 0.017511 0.010758 0.320386 0.061 Uiso 1 1 calc R U . . .
N211 N 0.1425(4) 0.3354(10) 0.0693(5) 0.070(3) Uani 1 1 d . . . . .
C212 C 0.1105(6) 0.3766(14) 0.0661(8) 0.099(7) Uani 1 1 d . . . . .
H212 H 0.104699 0.420227 0.042485 0.119 Uiso 1 1 calc R U . . .
C213 C 0.0826(5) 0.3642(14) 0.0944(6) 0.082(5) Uani 1 1 d . . . . .
H213 H 0.058565 0.396000 0.089804 0.098 Uiso 1 1 calc R U . . .
C214 C 0.0929(4) 0.3023(12) 0.1291(4) 0.063(4) Uani 1 1 d . . . . .
C215 C 0.1259(4) 0.2620(10) 0.1328(4) 0.051(3) Uani 1 1 d . . . . .
H215 H 0.132988 0.219293 0.156739 0.062 Uiso 1 1 calc R U . . .
C216 C 0.1510(5) 0.2776(12) 0.1043(6) 0.072(4) Uani 1 1 d . . . . .
H216 H 0.175263 0.246809 0.109099 0.086 Uiso 1 1 calc R U . . .
N221 N -0.0802(3) 0.5080(9) 0.1945(4) 0.066(4) Uani 1 1 d . . . . .
C222 C -0.0637(5) 0.4992(14) 0.1586(5) 0.082(5) Uani 1 1 d . . . . .
H222 H -0.073823 0.534128 0.132182 0.099 Uiso 1 1 calc R U . . .
C223 C -0.0331(4) 0.4436(13) 0.1564(6) 0.075(5) Uani 1 1 d . . . . .
H223 H -0.022690 0.438757 0.129211 0.090 Uiso 1 1 calc R U . . .
C224 C -0.0181(4) 0.3950(10) 0.1947(5) 0.054(4) Uani 1 1 d . . . . .
C225 C -0.0354(4) 0.4044(9) 0.2328(5) 0.056(4) Uani 1 1 d . . . . .
H225 H -0.026001 0.369036 0.259251 0.067 Uiso 1 1 calc R U . . .
C226 C -0.0647(4) 0.4609(10) 0.2337(5) 0.058(4) Uani 1 1 d . . . . .
H226 H -0.074761 0.468795 0.261016 0.070 Uiso 1 1 calc R U . . .
C231 C 0.0462(4) 0.2091(10) 0.2163(4) 0.053(3) Uani 1 1 d . . . . .
N232 N 0.0712(3) 0.2176(9) 0.1873(3) 0.056(3) Uani 1 1 d . . . . .
C233 C 0.0657(4) 0.2927(10) 0.1616(5) 0.055(3) Uani 1 1 d . . . . .
N234 N 0.0372(3) 0.3482(8) 0.1629(4) 0.055(3) Uani 1 1 d . . . . .
C235 C 0.0153(4) 0.3338(9) 0.1937(5) 0.051(3) Uani 1 1 d . . . . .
N236 N 0.0189(3) 0.2656(9) 0.2221(4) 0.053(3) Uani 1 1 d . . . . .
N241 N 0.1859(4) 0.4899(10) 0.0260(5) 0.076(4) Uani 1 1 d . . . . .
C242 C 0.1654(6) 0.5439(12) -0.0016(7) 0.087(6) Uani 1 1 d . . . . .
H242 H 0.146066 0.518203 -0.024943 0.104 Uiso 1 1 calc R U . . .
C243 C 0.1682(4) 0.6322(11) -0.0013(5) 0.067(4) Uani 1 1 d . . . . .
H243 H 0.152468 0.667801 -0.024132 0.081 Uiso 1 1 calc R U . . .
C244 C 0.1963(4) 0.6725(10) 0.0354(5) 0.059(4) Uani 1 1 d . . . . .
C245 C 0.2182(4) 0.6173(10) 0.0641(5) 0.059(4) Uani 1 1 d . . . . .
H245 H 0.238112 0.640881 0.087482 0.071 Uiso 1 1 calc R U . . .
C246 C 0.2125(5) 0.5260(10) 0.0607(6) 0.068(4) Uani 1 1 d . . . . .
H246 H 0.227426 0.487657 0.082977 0.082 Uiso 1 1 calc R U . . .
N251 N 0.3293(3) 1.0278(8) 0.1489(4) 0.056(3) Uani 1 1 d . . . . .
C252 C 0.3058(4) 1.0682(12) 0.1146(6) 0.075(5) Uani 1 1 d . . . . .
H252 H 0.309565 1.130591 0.110742 0.089 Uiso 1 1 calc R U . . .
C253 C 0.2770(4) 1.0283(10) 0.0846(5) 0.067(4) Uani 1 1 d . . . . .
H253 H 0.262755 1.059986 0.059058 0.080 Uiso 1 1 calc R U . . .
C254 C 0.2691(4) 0.9407(11) 0.0923(4) 0.055(4) Uani 1 1 d . . . . .
C255 C 0.2921(5) 0.8969(10) 0.1268(5) 0.069(4) Uani 1 1 d . . . . .
H255 H 0.287723 0.834957 0.131252 0.083 Uiso 1 1 calc R U . . .
C256 C 0.3217(4) 0.9400(11) 0.1557(5) 0.068(4) Uani 1 1 d . . . . .
H256 H 0.336982 0.908378 0.180668 0.082 Uiso 1 1 calc R U . . .
N261 N 0.1183(3) 1.0478(8) -0.1106(4) 0.054(3) Uani 1 1 d . . . . .
C262 C 0.1061(5) 0.9715(11) -0.0948(6) 0.075(5) Uani 1 1 d . . . . .
H262 H 0.080422 0.951512 -0.107230 0.090 Uiso 1 1 calc R U . . .
C263 C 0.1292(4) 0.9192(11) -0.0607(5) 0.070(4) Uani 1 1 d . . . . .
H263 H 0.120539 0.862341 -0.052221 0.084 Uiso 1 1 calc R U . . .
C264 C 0.1644(4) 0.9531(9) -0.0402(5) 0.054(3) Uani 1 1 d . . . . .
C265 C 0.1766(4) 1.0358(11) -0.0554(5) 0.057(4) Uani 1 1 d . . . . .
H265 H 0.201294 1.060210 -0.041970 0.069 Uiso 1 1 calc R U . . .
C266 C 0.1526(4) 1.0796(9) -0.0892(4) 0.049(3) Uani 1 1 d . . . . .
H266 H 0.160692 1.136480 -0.098341 0.059 Uiso 1 1 calc R U . . .
C271 C 0.2018(4) 0.7721(9) 0.0341(5) 0.051(3) Uani 1 1 d . . . . .
N272 N 0.2315(3) 0.8073(8) 0.0644(4) 0.050(3) Uani 1 1 d . . . . .
C273 C 0.2372(3) 0.8939(10) 0.0579(4) 0.048(3) Uani 1 1 d . . . . .
N274 N 0.2170(3) 0.9447(7) 0.0242(4) 0.050(3) Uani 1 1 d . . . . .
C275 C 0.1882(4) 0.9011(9) -0.0020(4) 0.049(3) Uani 1 1 d . . . . .
N276 N 0.1784(3) 0.8163(8) 0.0014(4) 0.052(3) Uani 1 1 d . . . . .
C301 C 0.2635(7) -0.4537(17) 0.7697(6) 0.129(8) Uani 1 1 d D U . . .
H30A H 0.243175 -0.407307 0.769307 0.155 Uiso 1 1 calc R U . . .
H30B H 0.263248 -0.492442 0.796723 0.155 Uiso 1 1 calc R U . . .
C302 C 0.3005(8) -0.411(2) 0.7754(8) 0.149(10) Uani 1 1 d D U . . .
C303 C 0.3147(6) -0.3777(15) 0.7358(9) 0.122(8) Uani 1 1 d D U . . .
H303 H 0.336524 -0.338483 0.738976 0.146 Uiso 1 1 calc R U . . .
C304 C 0.2965(6) -0.4041(15) 0.6956(9) 0.123(7) Uani 1 1 d D U . . .
H304 H 0.308792 -0.389546 0.670571 0.148 Uiso 1 1 calc R U . . .
C305 C 0.2591(6) -0.4537(14) 0.6834(7) 0.110(6) Uani 1 1 d D U . . .
C306 C 0.2527(5) -0.5095(14) 0.7274(6) 0.106(6) Uani 1 1 d D U . . .
H306 H 0.224545 -0.526282 0.723428 0.128 Uiso 1 1 calc R U . . .
C307 C 0.2749(7) -0.5881(15) 0.7224(8) 0.113(6) Uani 1 1 d D U . . .
C308 C 0.2768(8) -0.6108(17) 0.6785(8) 0.128(8) Uani 1 1 d D U . . .
O309 O 0.2668(4) -0.5307(12) 0.6526(5) 0.129(5) Uani 1 1 d D U . . .
O310 O 0.3178(10) -0.3847(18) 0.8136(8) 0.34(2) Uani 1 1 d D U . . .
C311 C 0.2233(6) -0.3958(19) 0.6611(7) 0.129(9) Uani 1 1 d D U . . .
H31A H 0.200025 -0.433861 0.654266 0.193 Uiso 1 1 calc R U . . .
H31B H 0.219136 -0.348307 0.682458 0.193 Uiso 1 1 calc R U . . .
H31C H 0.228242 -0.368992 0.632632 0.193 Uiso 1 1 calc R U . . .
C312 C 0.2944(9) -0.644(2) 0.7571(11) 0.211(18) Uani 1 1 d D U . . .
H31D H 0.308109 -0.695445 0.749286 0.253 Uiso 1 1 calc R U . . .
H31E H 0.294050 -0.631693 0.788362 0.253 Uiso 1 1 calc R U . . .
O313 O 0.2843(6) -0.6710(14) 0.6532(6) 0.171(9) Uani 1 1 d D U . . .
C401 C 0.6207(5) 0.4546(11) 0.5866(5) 0.062(7) Uani 0.5 1 d DG U P E 2
C402 C 0.5824(5) 0.4312(15) 0.5879(6) 0.093(10) Uani 0.5 1 d DG U P E 2
H402 H 0.570486 0.452241 0.612117 0.112 Uiso 0.5 1 calc R U P E 2
C403 C 0.5615(5) 0.3770(17) 0.5537(8) 0.087(10) Uani 0.5 1 d G U P E 2
H403 H 0.535291 0.361073 0.554536 0.105 Uiso 0.5 1 calc R U P E 2
C404 C 0.5789(6) 0.3462(14) 0.5182(6) 0.100(11) Uani 0.5 1 d G U P E 2
H404 H 0.564620 0.309232 0.494851 0.120 Uiso 0.5 1 calc R U P E 2
C405 C 0.6172(7) 0.3696(13) 0.5170(5) 0.080(9) Uani 0.5 1 d G U P E 2
H405 H 0.629144 0.348560 0.492746 0.095 Uiso 0.5 1 calc R U P E 2
C406 C 0.6381(5) 0.4238(12) 0.5512(5) 0.057(6) Uani 0.5 1 d DG U P E 2
H406 H 0.664340 0.439728 0.550327 0.069 Uiso 0.5 1 calc R U P E 2
N407 N 0.6410(7) 0.5134(17) 0.6222(7) 0.086(8) Uani 0.5 1 d D U P E 2
O408 O 0.6737(8) 0.529(3) 0.6163(9) 0.159(17) Uani 0.5 1 d D U P E 2
O409 O 0.6250(10) 0.5233(16) 0.6562(8) 0.115(10) Uani 0.5 1 d D U P E 2
C411 C 0.3739(6) -0.4687(11) 0.9045(6) 0.079(7) Uani 0.610(10) 1 d DG U P F 1
C412 C 0.3545(5) -0.4352(12) 0.9377(7) 0.080(8) Uani 0.610(10) 1 d DG U P F 1
H412 H 0.327654 -0.448435 0.936155 0.096 Uiso 0.610(10) 1 calc R U P F 1
C413 C 0.3744(7) -0.3824(13) 0.9732(6) 0.094(9) Uani 0.610(10) 1 d G U P F 1
H413 H 0.361162 -0.359510 0.995878 0.113 Uiso 0.610(10) 1 calc R U P F 1
C414 C 0.4137(6) -0.3630(13) 0.9754(6) 0.107(10) Uani 0.610(10) 1 d G U P F 1
H414 H 0.427275 -0.326930 0.999695 0.129 Uiso 0.610(10) 1 calc R U P F 1
C415 C 0.4330(4) -0.3965(16) 0.9422(9) 0.120(12) Uani 0.610(10) 1 d G U P F 1
H415 H 0.459880 -0.383273 0.943787 0.144 Uiso 0.610(10) 1 calc R U P F 1
C416 C 0.4131(6) -0.4493(15) 0.9068(7) 0.118(12) Uani 0.610(10) 1 d DG U P F 1
H416 H 0.426372 -0.472198 0.884064 0.142 Uiso 0.610(10) 1 calc R U P F 1
N417 N 0.3519(7) -0.5213(19) 0.8675(7) 0.103(8) Uani 0.610(10) 1 d D U P F 1
O418 O 0.3687(9) -0.537(2) 0.8356(9) 0.155(13) Uani 0.610(10) 1 d D U P F 1
O419 O 0.3209(5) -0.5563(11) 0.8742(6) 0.076(5) Uani 0.610(10) 1 d D U P F 1
C501 C 0.1645(14) -0.102(4) 0.7172(19) 0.258(19) Uani 0.5 1 d D U P G 1
H50A H 0.153558 -0.147963 0.735222 0.309 Uiso 0.5 1 calc R U P G 1
H50B H 0.143373 -0.083410 0.691730 0.309 Uiso 0.5 1 calc R U P G 1
C502 C 0.1943(17) -0.143(4) 0.6979(14) 0.239(18) Uani 0.5 1 d D U P G 1
C503 C 0.2351(16) -0.145(5) 0.719(2) 0.257(19) Uani 0.5 1 d D U P G 1
H503 H 0.253640 -0.187715 0.712826 0.308 Uiso 0.5 1 calc R U P G 1
C504 C 0.2425(14) -0.078(5) 0.749(2) 0.28(2) Uani 0.5 1 d D U P G 1
H504 H 0.265295 -0.042848 0.749655 0.332 Uiso 0.5 1 calc R U P G 1
C505 C 0.2153(14) -0.058(4) 0.7810(16) 0.302(18) Uani 0.5 1 d D U P G 1
C506 C 0.1760(12) -0.023(4) 0.7473(17) 0.287(18) Uani 0.5 1 d D U P G 1
H506 H 0.155253 -0.002226 0.763847 0.344 Uiso 0.5 1 calc R U P G 1
C507 C 0.1951(16) 0.049(4) 0.7272(18) 0.295(19) Uani 0.5 1 d D U P G 1
C508 C 0.2219(18) 0.094(4) 0.760(2) 0.32(2) Uani 0.5 1 d D U P G 1
O509 O 0.2309(17) 0.032(4) 0.7992(16) 0.32(2) Uani 0.5 1 d D U P G 1
O510 O 0.1933(10) -0.136(3) 0.6568(9) 0.127(11) Uani 0.5 1 d D U P G 1
C511 C 0.206(2) -0.135(5) 0.811(3) 0.30(3) Uani 0.5 1 d D U P G 1
H51A H 0.188065 -0.114106 0.830588 0.446 Uiso 0.5 1 calc R U P G 1
H51B H 0.193652 -0.183988 0.791439 0.446 Uiso 0.5 1 calc R U P G 1
H51C H 0.230115 -0.156687 0.830433 0.446 Uiso 0.5 1 calc R U P G 1
C512 C 0.213(2) 0.027(5) 0.690(2) 0.24(2) Uani 0.5 1 d D U P G 1
H51D H 0.239849 0.044016 0.690486 0.284 Uiso 0.5 1 calc R U P G 1
H51E H 0.199355 -0.004082 0.663945 0.284 Uiso 0.5 1 calc R U P G 1
O513 O 0.2501(13) 0.142(5) 0.756(3) 0.36(3) Uani 0.5 1 d D U P G 1
C601 C 0.3987(16) 0.099(2) 0.8743(10) 0.191(16) Uani 0.610(10) 1 d D U P F 1
H60A H 0.372025 0.075086 0.864665 0.230 Uiso 0.610(10) 1 calc R U P F 1
H60B H 0.417174 0.049838 0.872152 0.230 Uiso 0.610(10) 1 calc R U P F 1
C602 C 0.4035(17) 0.125(2) 0.9209(11) 0.192(15) Uani 0.610(10) 1 d D U P F 1
C603 C 0.3962(13) 0.215(2) 0.9341(10) 0.157(14) Uani 0.610(10) 1 d D U P F 1
H603 H 0.401955 0.235113 0.965075 0.189 Uiso 0.610(10) 1 calc R U P F 1
C604 C 0.3811(11) 0.267(2) 0.9001(9) 0.131(12) Uani 0.610(10) 1 d D U P F 1
H604 H 0.372406 0.324026 0.908405 0.157 Uiso 0.610(10) 1 calc R U P F 1
C605 C 0.3756(9) 0.2490(18) 0.8504(9) 0.124(10) Uani 0.610(10) 1 d D U P F 1
C606 C 0.4046(11) 0.1695(17) 0.8410(9) 0.136(12) Uani 0.610(10) 1 d D U P F 1
H606 H 0.395812 0.146165 0.809110 0.164 Uiso 0.610(10) 1 calc R U P F 1
C607 C 0.4406(10) 0.218(2) 0.8434(10) 0.162(14) Uani 0.610(10) 1 d D U P F 1
C608 C 0.4376(9) 0.309(2) 0.8393(12) 0.143(12) Uani 0.610(10) 1 d D U P F 1
O609 O 0.3954(6) 0.3278(16) 0.8332(8) 0.123(8) Uani 0.610(10) 1 d D U P F 1
O610 O 0.4191(16) 0.080(2) 0.9540(11) 0.27(2) Uani 0.610(10) 1 d D U P F 1
C611 C 0.3331(11) 0.225(4) 0.830(2) 0.30(4) Uani 0.610(10) 1 d D U P F 1
H61A H 0.330535 0.213121 0.796878 0.457 Uiso 0.610(10) 1 calc R U P F 1
H61B H 0.325595 0.170842 0.845011 0.457 Uiso 0.610(10) 1 calc R U P F 1
H61C H 0.315961 0.274463 0.834518 0.457 Uiso 0.610(10) 1 calc R U P F 1
C612 C 0.4799(10) 0.192(3) 0.8618(13) 0.157(18) Uani 0.610(10) 1 d D U P F 1
H61D H 0.499583 0.236530 0.869310 0.189 Uiso 0.610(10) 1 calc R U P F 1
H61E H 0.486400 0.130502 0.866479 0.189 Uiso 0.610(10) 1 calc R U P F 1
O613 O 0.4579(8) 0.372(2) 0.8318(12) 0.164(13) Uani 0.610(10) 1 d D U P F 1
C551 C 0.1909(14) -0.013(3) 0.7860(18) 0.200(14) Uani 0.5 1 d D U P H 2
H55A H 0.196424 -0.007276 0.754628 0.240 Uiso 0.5 1 calc R U P H 2
H55B H 0.166158 0.019584 0.786458 0.240 Uiso 0.5 1 calc R U P H 2
C552 C 0.2211(14) 0.030(3) 0.8169(16) 0.181(13) Uani 0.5 1 d D U P H 2
C553 C 0.2601(11) -0.006(3) 0.8244(18) 0.171(13) Uani 0.5 1 d D U P H 2
H553 H 0.283437 0.026335 0.824137 0.206 Uiso 0.5 1 calc R U P H 2
C554 C 0.2578(12) -0.094(3) 0.8316(17) 0.182(14) Uani 0.5 1 d D U P H 2
H554 H 0.277751 -0.119702 0.854211 0.218 Uiso 0.5 1 calc R U P H 2
C555 C 0.2273(12) -0.156(3) 0.8081(14) 0.200(13) Uani 0.5 1 d D U P H 2
C556 C 0.1853(11) -0.108(3) 0.7957(17) 0.208(14) Uani 0.5 1 d D U P H 2
H556 H 0.169244 -0.117399 0.819880 0.249 Uiso 0.5 1 calc R U P H 2
C557 C 0.1715(12) -0.161(3) 0.7545(17) 0.228(15) Uani 0.5 1 d D U P H 2
C558 C 0.1991(14) -0.152(4) 0.7271(15) 0.234(16) Uani 0.5 1 d D U P H 2
O559 O 0.2363(11) -0.163(3) 0.7602(14) 0.232(14) Uani 0.5 1 d D U P H 2
O560 O 0.2157(14) 0.059(3) 0.8529(14) 0.197(17) Uani 0.5 1 d D U P H 2
C561 C 0.2238(16) -0.242(3) 0.8357(16) 0.159(18) Uani 0.5 1 d D U P H 2
H56A H 0.203209 -0.280508 0.818565 0.238 Uiso 0.5 1 calc R U P H 2
H56B H 0.248708 -0.274717 0.840639 0.238 Uiso 0.5 1 calc R U P H 2
H56C H 0.217356 -0.226850 0.865504 0.238 Uiso 0.5 1 calc R U P H 2
C562 C 0.161(2) -0.252(4) 0.761(2) 0.24(2) Uani 0.5 1 d D U P H 2
H56D H 0.172551 -0.299596 0.747558 0.290 Uiso 0.5 1 calc R U P H 2
H56E H 0.142027 -0.264880 0.779784 0.290 Uiso 0.5 1 calc R U P H 2
O563 O 0.2032(12) -0.102(4) 0.6959(17) 0.24(2) Uani 0.5 1 d D U P H 2
C96A C 0.461(3) 0.435(6) 0.876(4) 0.29(4) Uani 0.390(10) 1 d D U P F 2
H96A H 0.444765 0.380253 0.877028 0.349 Uiso 0.390(10) 1 calc R U P F 2
H96B H 0.486807 0.415794 0.870703 0.349 Uiso 0.390(10) 1 calc R U P F 2
C96B C 0.465(3) 0.484(9) 0.922(3) 0.29(4) Uani 0.390(10) 1 d D U P F 2
H96C H 0.491013 0.515330 0.927843 0.344 Uiso 0.390(10) 1 calc R U P F 2
H96D H 0.465462 0.440229 0.946778 0.344 Uiso 0.390(10) 1 calc R U P F 2
C96C C 0.433(3) 0.553(7) 0.923(3) 0.26(4) Uani 0.390(10) 1 d D U P F 2
H96E H 0.428560 0.558687 0.954657 0.311 Uiso 0.390(10) 1 calc R U P F 2
H96F H 0.441790 0.612410 0.913567 0.311 Uiso 0.390(10) 1 calc R U P F 2
C96D C 0.395(2) 0.529(8) 0.891(4) 0.25(4) Uani 0.390(10) 1 d D U P F 2
H96G H 0.374405 0.573469 0.895093 0.299 Uiso 0.390(10) 1 calc R U P F 2
H96H H 0.385835 0.469441 0.899946 0.299 Uiso 0.390(10) 1 calc R U P F 2
C96E C 0.399(3) 0.527(8) 0.841(3) 0.28(4) Uani 0.390(10) 1 d D U P F 2
H96I H 0.394162 0.587814 0.827740 0.335 Uiso 0.390(10) 1 calc R U P F 2
H96J H 0.379999 0.485482 0.823686 0.335 Uiso 0.390(10) 1 calc R U P F 2
C96F C 0.441(3) 0.497(9) 0.837(3) 0.31(4) Uani 0.390(10) 1 d D U P F 2
H96K H 0.439945 0.466191 0.807624 0.378 Uiso 0.390(10) 1 calc R U P F 2
H96L H 0.457632 0.551178 0.837217 0.378 Uiso 0.390(10) 1 calc R U P F 2
C90A C 0.552(2) -0.163(5) 0.486(2) 0.065(14) Uani 0.123(10) 1 d D U P I -1
H90A H 0.575103 -0.143352 0.507717 0.078 Uiso 0.123(10) 1 calc R U P I -1
H90B H 0.549141 -0.228311 0.488760 0.078 Uiso 0.123(10) 1 calc R U P I -1
C90B C 0.558(3) -0.142(4) 0.437(2) 0.065(14) Uani 0.123(10) 1 d D U P I -1
H90C H 0.581512 -0.172176 0.431108 0.078 Uiso 0.123(10) 1 calc R U P I -1
H90D H 0.535100 -0.162974 0.414032 0.078 Uiso 0.123(10) 1 calc R U P I -1
C90C C 0.562(3) -0.040(5) 0.434(3) 0.068(14) Uani 0.123(10) 1 d D U P I -1
H90E H 0.587895 -0.025815 0.427297 0.082 Uiso 0.123(10) 1 calc R U P I -1
H90F H 0.541878 -0.016935 0.408714 0.082 Uiso 0.123(10) 1 calc R U P I -1
C90D C 0.558(2) 0.006(5) 0.479(3) 0.072(14) Uani 0.123(10) 1 d D U P I -1
H90G H 0.560269 0.071241 0.475259 0.087 Uiso 0.123(10) 1 calc R U P I -1
H90H H 0.578551 -0.014830 0.503770 0.087 Uiso 0.123(10) 1 calc R U P I -1
C90E C 0.518(3) -0.015(5) 0.491(4) 0.071(15) Uani 0.123(10) 1 d D U P I -1
H90I H 0.496272 0.003598 0.465664 0.085 Uiso 0.123(10) 1 calc R U P I -1
H90J H 0.514624 0.018028 0.519065 0.085 Uiso 0.123(10) 1 calc R U P I -1
C90F C 0.515(2) -0.117(5) 0.499(3) 0.068(14) Uani 0.123(10) 1 d D U P I -1
H90K H 0.490904 -0.141730 0.480365 0.082 Uiso 0.123(10) 1 calc R U P I -1
H90L H 0.514619 -0.128998 0.531944 0.082 Uiso 0.123(10) 1 calc R U P I -1
C91A C 0.4900(9) 0.190(3) 0.4865(11) 0.083(8) Uani 0.377(10) 1 d D U P I -2
H91A H 0.483568 0.254221 0.487674 0.100 Uiso 0.377(10) 1 calc R U P I -2
H91B H 0.475458 0.163640 0.457517 0.100 Uiso 0.377(10) 1 calc R U P I -2
C91B C 0.5341(9) 0.175(2) 0.4917(14) 0.082(8) Uani 0.377(10) 1 d D U P I -2
H91C H 0.545489 0.215573 0.471456 0.099 Uiso 0.377(10) 1 calc R U P I -2
H91D H 0.547611 0.183969 0.523860 0.099 Uiso 0.377(10) 1 calc R U P I -2
C91C C 0.5369(11) 0.078(2) 0.4773(13) 0.080(8) Uani 0.377(10) 1 d D U P I -2
H91E H 0.534004 0.076952 0.443438 0.096 Uiso 0.377(10) 1 calc R U P I -2
H91F H 0.563565 0.056746 0.490261 0.096 Uiso 0.377(10) 1 calc R U P I -2
C91D C 0.5088(14) 0.012(2) 0.4902(14) 0.080(8) Uani 0.377(10) 1 d D U P I -2
H91G H 0.523704 -0.041448 0.502532 0.096 Uiso 0.377(10) 1 calc R U P I -2
H91H H 0.490799 -0.005875 0.461708 0.096 Uiso 0.377(10) 1 calc R U P I -2
C91E C 0.4843(13) 0.040(2) 0.5243(13) 0.078(8) Uani 0.377(10) 1 d D U P I -2
H91I H 0.457718 0.015478 0.514813 0.093 Uiso 0.377(10) 1 calc R U P I -2
H91J H 0.495698 0.014800 0.554733 0.093 Uiso 0.377(10) 1 calc R U P I -2
C91F C 0.4816(13) 0.139(2) 0.5286(12) 0.082(8) Uani 0.377(10) 1 d D U P I -2
H91K H 0.500460 0.159129 0.556107 0.098 Uiso 0.377(10) 1 calc R U P I -2
H91L H 0.455118 0.155098 0.533250 0.098 Uiso 0.377(10) 1 calc R U P I -2
C92A C 0.0227(15) 0.390(3) -0.0263(17) 0.050(9) Uani 0.221(10) 1 d D U P J -1
H92A H 0.015373 0.390081 -0.060229 0.060 Uiso 0.221(10) 1 calc R U P J -1
H92B H 0.051554 0.391224 -0.018393 0.060 Uiso 0.221(10) 1 calc R U P J -1
C92B C 0.0081(14) 0.476(3) -0.0095(19) 0.056(9) Uani 0.221(10) 1 d D U P J -1
H92C H 0.030619 0.508536 0.008819 0.067 Uiso 0.221(10) 1 calc R U P J -1
H92D H -0.002466 0.513946 -0.036414 0.067 Uiso 0.221(10) 1 calc R U P J -1
C92C C -0.0226(14) 0.466(3) 0.0192(19) 0.055(9) Uani 0.221(10) 1 d D U P J -1
H92E H -0.014430 0.501543 0.047690 0.066 Uiso 0.221(10) 1 calc R U P J -1
H92F H -0.047036 0.493488 0.002180 0.066 Uiso 0.221(10) 1 calc R U P J -1
C92D C -0.0313(14) 0.374(3) 0.032(2) 0.064(9) Uani 0.221(10) 1 d D U P J -1
H92G H -0.050901 0.347340 0.007072 0.077 Uiso 0.221(10) 1 calc R U P J -1
H92H H -0.042927 0.375893 0.060020 0.077 Uiso 0.221(10) 1 calc R U P J -1
C92E C 0.0048(15) 0.314(4) 0.0412(13) 0.070(9) Uani 0.221(10) 1 d D U P J -1
H92I H -0.000233 0.255925 0.055203 0.084 Uiso 0.221(10) 1 calc R U P J -1
H92J H 0.027521 0.343901 0.060250 0.084 Uiso 0.221(10) 1 calc R U P J -1
C92F C 0.0092(15) 0.304(3) -0.0092(14) 0.062(9) Uani 0.221(10) 1 d D U P J -1
H92K H 0.028307 0.255938 -0.011704 0.074 Uiso 0.221(10) 1 calc R U P J -1
H92L H -0.016196 0.286499 -0.028344 0.074 Uiso 0.221(10) 1 calc R U P J -1
C93A C 0.0661(15) 0.545(5) -0.0529(16) 0.15(2) Uani 0.279(10) 1 d D U P J -2
H93A H 0.085537 0.563556 -0.025633 0.174 Uiso 0.279(10) 1 calc R U P J -2
H93B H 0.078047 0.498534 -0.069528 0.174 Uiso 0.279(10) 1 calc R U P J -2
C93B C 0.0541(19) 0.626(5) -0.0844(16) 0.16(2) Uani 0.279(10) 1 d D U P J -2
H93C H 0.029758 0.613581 -0.106677 0.192 Uiso 0.279(10) 1 calc R U P J -2
H93D H 0.074908 0.641344 -0.101678 0.192 Uiso 0.279(10) 1 calc R U P J -2
C93C C 0.048(2) 0.705(4) -0.053(2) 0.17(2) Uani 0.279(10) 1 d D U P J -2
H93E H 0.022743 0.735442 -0.063802 0.204 Uiso 0.279(10) 1 calc R U P J -2
H93F H 0.069409 0.748588 -0.049397 0.204 Uiso 0.279(10) 1 calc R U P J -2
C93D C 0.048(2) 0.655(5) -0.0068(19) 0.18(2) Uani 0.279(10) 1 d D U P J -2
H93G H 0.044791 0.697848 0.017640 0.216 Uiso 0.279(10) 1 calc R U P J -2
H93H H 0.072392 0.621351 0.002923 0.216 Uiso 0.279(10) 1 calc R U P J -2
C93E C 0.0126(16) 0.589(5) -0.015(2) 0.18(2) Uani 0.279(10) 1 d D U P J -2
H93I H 0.004572 0.571782 0.013774 0.212 Uiso 0.279(10) 1 calc R U P J -2
H93J H -0.010081 0.614702 -0.036490 0.212 Uiso 0.279(10) 1 calc R U P J -2
C93F C 0.0294(19) 0.507(4) -0.038(2) 0.17(2) Uani 0.279(10) 1 d D U P J -2
H93K H 0.036436 0.457783 -0.014919 0.200 Uiso 0.279(10) 1 calc R U P J -2
H93L H 0.010384 0.483782 -0.064104 0.200 Uiso 0.279(10) 1 calc R U P J -2
C94A C -0.083(3) 0.257(4) 0.343(3) 0.22(3) Uani 0.33 1 d D U P K 1
H94A H -0.083460 0.220225 0.370495 0.267 Uiso 0.33 1 calc R U P K 1
H94B H -0.085554 0.216663 0.316141 0.267 Uiso 0.33 1 calc R U P K 1
C94B C -0.119(2) 0.321(7) 0.336(3) 0.23(3) Uani 0.33 1 d D U P K 1
H94C H -0.115947 0.366669 0.312317 0.276 Uiso 0.33 1 calc R U P K 1
H94D H -0.142938 0.286439 0.324008 0.276 Uiso 0.33 1 calc R U P K 1
C94C C -0.1227(19) 0.368(6) 0.381(3) 0.21(3) Uani 0.33 1 d D U P K 1
H94E H -0.139194 0.332570 0.397675 0.250 Uiso 0.33 1 calc R U P K 1
H94F H -0.133915 0.428549 0.374620 0.250 Uiso 0.33 1 calc R U P K 1
C94D C -0.080(2) 0.372(5) 0.4069(19) 0.19(3) Uani 0.33 1 d D U P K 1
H94G H -0.072795 0.313818 0.421901 0.225 Uiso 0.33 1 calc R U P K 1
H94H H -0.077986 0.418423 0.431235 0.225 Uiso 0.33 1 calc R U P K 1
C94E C -0.052(2) 0.395(5) 0.375(3) 0.20(3) Uani 0.33 1 d D U P K 1
H94I H -0.063020 0.442108 0.352395 0.239 Uiso 0.33 1 calc R U P K 1
H94J H -0.026680 0.417670 0.392499 0.239 Uiso 0.33 1 calc R U P K 1
C94F C -0.045(2) 0.309(6) 0.349(2) 0.20(3) Uani 0.33 1 d D U P K 1
H94K H -0.038120 0.323363 0.318474 0.237 Uiso 0.33 1 calc R U P K 1
H94L H -0.023027 0.273491 0.366754 0.237 Uiso 0.33 1 calc R U P K 1
C95A C 0.112(2) 0.014(8) 0.553(4) 0.27(3) Uani 0.33 1 d D U P L -1
H95A H 0.123591 -0.008057 0.583520 0.327 Uiso 0.33 1 calc R U P L -1
H95B H 0.131634 0.012800 0.532987 0.327 Uiso 0.33 1 calc R U P L -1
C95B C 0.076(4) -0.046(6) 0.531(4) 0.27(3) Uani 0.33 1 d D U P L -1
H95C H 0.075037 -0.053776 0.497905 0.321 Uiso 0.33 1 calc R U P L -1
H95D H 0.078537 -0.105992 0.546001 0.321 Uiso 0.33 1 calc R U P L -1
C95C C 0.040(3) 0.004(7) 0.541(3) 0.26(3) Uani 0.33 1 d D U P L -1
H95E H 0.017361 -0.037796 0.536666 0.313 Uiso 0.33 1 calc R U P L -1
H95F H 0.044712 0.025821 0.572779 0.313 Uiso 0.33 1 calc R U P L -1
C95D C 0.030(2) 0.084(7) 0.508(4) 0.24(3) Uani 0.33 1 d D U P L -1
H95G H 0.009206 0.120954 0.516618 0.294 Uiso 0.33 1 calc R U P L -1
H95H H 0.020671 0.062032 0.475829 0.294 Uiso 0.33 1 calc R U P L -1
C95E C 0.068(3) 0.140(6) 0.510(3) 0.20(3) Uani 0.33 1 d D U P L -1
H95I H 0.080195 0.127544 0.483389 0.242 Uiso 0.33 1 calc R U P L -1
H95J H 0.062319 0.204670 0.511147 0.242 Uiso 0.33 1 calc R U P L -1
C95F C 0.096(2) 0.110(7) 0.555(3) 0.26(3) Uani 0.33 1 d D U P L -1
H95K H 0.117913 0.152472 0.562154 0.307 Uiso 0.33 1 calc R U P L -1
H95L H 0.081330 0.113432 0.581084 0.307 Uiso 0.33 1 calc R U P L -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N161 Zn1 N101 97.8(7) 3_545 .
N161 Zn1 I11 108.7(6) 3_545 .
N101 Zn1 I11 109.3(6) . .
N161 Zn1 I12 111.0(6) 3_545 .
N101 Zn1 I12 104.5(5) . .
I11 Zn1 I12 122.6(6) . .
N101 Zn1A N161 103.9(9) . 3_545
N101 Zn1A I14 107.6(7) . .
N161 Zn1A I14 113.0(7) 3_545 .
N101 Zn1A I13 104.7(8) . .
N161 Zn1A I13 103.1(7) 3_545 .
I14 Zn1A I13 122.9(7) . .
N111 Zn2 N141 104.6(8) . .
N111 Zn2 I22 106.8(7) . .
N141 Zn2 I22 105.0(6) . .
N111 Zn2 I21 107.1(6) . .
N141 Zn2 I21 108.6(7) . .
I22 Zn2 I21 123.2(6) . .
N141 Zn2A N111 103.1(10) . .
N141 Zn2A I23 107.1(10) . .
N111 Zn2A I23 103.7(9) . .
N141 Zn2A I24 106.7(10) . .
N111 Zn2A I24 107.1(9) . .
I23 Zn2A I24 126.8(9) . .
N261 Zn3 N121 97.1(4) 3_546 .
N261 Zn3 I32 109.8(3) 3_546 .
N121 Zn3 I32 107.2(3) . .
N261 Zn3 I31 101.9(3) 3_546 .
N121 Zn3 I31 108.9(3) . .
I32 Zn3 I31 127.63(8) . .
N201 Zn4 N151 98.8(4) . .
N201 Zn4 I42 106.6(3) . .
N151 Zn4 I42 110.6(3) . .
N201 Zn4 I41 107.4(3) . .
N151 Zn4 I41 101.9(3) . .
I42 Zn4 I41 127.88(8) . .
N211 Zn5 N241 104.0(7) . .
N211 Zn5 I52 109.7(6) . .
N241 Zn5 I52 110.2(6) . .
N211 Zn5 I51 104.8(6) . .
N241 Zn5 I51 103.5(6) . .
I52 Zn5 I51 123.0(4) . .
N241 Zn5A N211 97.4(7) . .
N241 Zn5A I54 113.8(7) . .
N211 Zn5A I54 104.7(6) . .
N241 Zn5A I53 109.4(6) . .
N211 Zn5A I53 107.8(6) . .
I54 Zn5A I53 120.8(5) . .
N221 Zn6 N251 103.8(6) 3 .
N221 Zn6 I61 110.2(5) 3 .
N251 Zn6 I61 111.2(5) . .
N221 Zn6 I62 105.1(5) 3 .
N251 Zn6 I62 102.2(4) . .
I61 Zn6 I62 122.6(4) . .
N251 Zn6A N221 97.4(8) . 3
N251 Zn6A I64 110.3(8) . .
N221 Zn6A I64 116.6(9) 3 .
N251 Zn6A I63 102.5(8) . .
N221 Zn6A I63 99.9(8) 3 .
I64 Zn6A I63 125.8(8) . .
Zn6A I64 C562 71.5(16) . 4_566
C106 N101 C102 118.0(12) . .
C106 N101 Zn1A 119.6(11) . .
C102 N101 Zn1A 122.4(11) . .
C106 N101 Zn1 122.9(10) . .
C102 N101 Zn1 118.5(10) . .
N101 C102 C103 123.0(14) . .
N101 C102 H102 118.5 . .
C103 C102 H102 118.5 . .
C104 C103 C102 120.1(15) . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 117.8(13) . .
C103 C104 C131 124.3(12) . .
C105 C104 C131 117.7(12) . .
C104 C105 C106 117.2(14) . .
C104 C105 H105 121.4 . .
C106 C105 H105 121.4 . .
N101 C106 C105 123.1(14) . .
N101 C106 H106 118.4 . .
C105 C106 H106 118.4 . .
C112 N111 C116 119.5(13) . .
C112 N111 Zn2 124.9(12) . .
C116 N111 Zn2 115.5(10) . .
C112 N111 Zn2A 119.5(13) . .
C116 N111 Zn2A 120.7(12) . .
N111 C112 C113 126.0(15) . .
N111 C112 H112 117.0 . .
C113 C112 H112 117.0 . .
C112 C113 C114 115.0(14) . .
C112 C113 H113 122.5 . .
C114 C113 H113 122.5 . .
C115 C114 C113 118.7(14) . .
C115 C114 C133 120.3(13) . .
C113 C114 C133 120.9(13) . .
C114 C115 C116 123.1(15) . .
C114 C115 H115 118.5 . .
C116 C115 H115 118.5 . .
N111 C116 C115 117.6(14) . .
N111 C116 H116 121.2 . .
C115 C116 H116 121.2 . .
C122 N121 C126 121.0(13) . .
C122 N121 Zn3 117.7(10) . .
C126 N121 Zn3 121.1(9) . .
N121 C122 C123 123.3(15) . .
N121 C122 H122 118.3 . .
C123 C122 H122 118.3 . .
C122 C123 C124 119.4(13) . .
C122 C123 H123 120.3 . .
C124 C123 H123 120.3 . .
C125 C124 C135 123.4(13) . .
C125 C124 C123 115.0(13) . .
C135 C124 C123 121.4(12) . .
C126 C125 C124 120.0(13) . .
C126 C125 H125 120.0 . .
C124 C125 H125 120.0 . .
N121 C126 C125 120.7(13) . .
N121 C126 H126 119.7 . .
C125 C126 H126 119.7 . .
N136 C131 N132 127.3(13) . .
N136 C131 C104 118.4(12) . .
N132 C131 C104 114.2(12) . .
C133 N132 C131 112.7(12) . .
N132 C133 N134 126.0(12) . .
N132 C133 C114 117.6(12) . .
N134 C133 C114 116.3(12) . .
C135 N134 C133 113.5(11) . .
N136 C135 N134 125.2(12) . .
N136 C135 C124 118.1(12) . .
N134 C135 C124 116.8(11) . .
C131 N136 C135 114.8(12) . .
C142 N141 C146 119.5(12) . .
C142 N141 Zn2A 119.7(12) . .
C146 N141 Zn2A 120.6(13) . .
C142 N141 Zn2 123.9(11) . .
C146 N141 Zn2 116.6(12) . .
N141 C142 C143 125.9(14) . .
N141 C142 H142 117.1 . .
C143 C142 H142 117.1 . .
C142 C143 C144 117.6(15) . .
C142 C143 H143 121.2 . .
C144 C143 H143 121.2 . .
C145 C144 C143 117.2(12) . .
C145 C144 C171 121.8(11) . .
C143 C144 C171 121.0(12) . .
C144 C145 C146 121.7(13) . .
C144 C145 H145 119.2 . .
C146 C145 H145 119.2 . .
N141 C146 C145 117.8(15) . .
N141 C146 H146 121.1 . .
C145 C146 H146 121.1 . .
C156 N151 C152 118.3(12) . .
C156 N151 Zn4 123.9(10) . .
C152 N151 Zn4 117.3(9) . .
N151 C152 C153 124.9(14) . .
N151 C152 H152 117.5 . .
C153 C152 H152 117.5 . .
C152 C153 C154 119.1(15) . .
C152 C153 H153 120.4 . .
C154 C153 H153 120.4 . .
C155 C154 C153 115.8(11) . .
C155 C154 C173 123.1(10) . .
C153 C154 C173 121.1(12) . .
C154 C155 C156 119.8(12) . .
C154 C155 H155 120.1 . .
C156 C155 H155 120.1 . .
N151 C156 C155 122.0(14) . .
N151 C156 H156 119.0 . .
C155 C156 H156 119.0 . .
C162 N161 C166 117.1(14) . .
C162 N161 Zn1A 119.5(12) . 3_455
C166 N161 Zn1A 123.4(12) . 3_455
C162 N161 Zn1 126.9(11) . 3_455
C166 N161 Zn1 115.9(11) . 3_455
N161 C162 C163 124.0(15) . .
N161 C162 H162 118.0 . .
C163 C162 H162 118.0 . .
C164 C163 C162 120.3(15) . .
C164 C163 H163 119.9 . .
C162 C163 H163 119.9 . .
C165 C164 C163 116.9(14) . .
C165 C164 C175 120.2(12) . .
C163 C164 C175 123.0(12) . .
C164 C165 C166 119.8(15) . .
C164 C165 H165 120.1 . .
C166 C165 H165 120.1 . .
N161 C166 C165 121.6(15) . .
N161 C166 H166 119.2 . .
C165 C166 H166 119.2 . .
N172 C171 N176 124.1(13) . .
N172 C171 C144 115.9(12) . .
N176 C171 C144 119.9(12) . .
C171 N172 C173 115.7(11) . .
N174 C173 N172 124.2(12) . .
N174 C173 C154 116.6(11) . .
N172 C173 C154 119.1(11) . .
C173 N174 C175 115.7(11) . .
N176 C175 N174 123.6(12) . .
N176 C175 C164 121.1(11) . .
N174 C175 C164 115.2(11) . .
C175 N176 C171 116.2(12) . .
C206 N201 C202 116.1(12) . .
C206 N201 Zn4 124.3(9) . .
C202 N201 Zn4 118.1(9) . .
N201 C202 C203 121.5(14) . .
N201 C202 H202 119.3 . .
C203 C202 H202 119.3 . .
C204 C203 C202 118.0(15) . .
C204 C203 H203 121.0 . .
C202 C203 H203 121.0 . .
C203 C204 C205 122.3(13) . .
C203 C204 C231 116.5(13) . .
C205 C204 C231 121.0(12) . .
C204 C205 C206 117.9(13) . .
C204 C205 H205 121.1 . .
C206 C205 H205 121.1 . .
N201 C206 C205 124.1(12) . .
N201 C206 H206 117.9 . .
C205 C206 H206 117.9 . .
C212 N211 C216 115.8(16) . .
C212 N211 Zn5 124.0(13) . .
C216 N211 Zn5 120.1(13) . .
C212 N211 Zn5A 118.1(13) . .
C216 N211 Zn5A 125.8(13) . .
N211 C212 C213 126(2) . .
N211 C212 H212 116.9 . .
C213 C212 H212 116.9 . .
C214 C213 C212 114.8(17) . .
C214 C213 H213 122.6 . .
C212 C213 H213 122.6 . .
C215 C214 C213 118.6(14) . .
C215 C214 C233 125.0(14) . .
C213 C214 C233 116.2(15) . .
C214 C215 C216 122.9(14) . .
C214 C215 H215 118.5 . .
C216 C215 H215 118.5 . .
N211 C216 C215 121.5(16) . .
N211 C216 H216 119.2 . .
C215 C216 H216 119.2 . .
C222 N221 C226 118.2(13) . .
C222 N221 Zn6 117.6(11) . 3_445
C226 N221 Zn6 124.1(11) . 3_445
C222 N221 Zn6A 125.8(12) . 3_445
C226 N221 Zn6A 116.0(11) . 3_445
Zn6 N221 Zn6A 8.4(6) 3_445 3_445
N221 C222 C223 124.6(15) . .
N221 C222 H222 117.7 . .
C223 C222 H222 117.7 . .
C224 C223 C222 117.7(15) . .
C224 C223 H223 121.1 . .
C222 C223 H223 121.1 . .
C223 C224 C225 117.7(13) . .
C223 C224 C235 119.4(14) . .
C225 C224 C235 122.9(12) . .
C226 C225 C224 122.4(13) . .
C226 C225 H225 118.8 . .
C224 C225 H225 118.8 . .
C225 C226 N221 119.1(14) . .
C225 C226 H226 120.4 . .
N221 C226 H226 120.4 . .
N236 C231 N232 127.1(13) . .
N236 C231 C204 118.5(12) . .
N232 C231 C204 114.4(13) . .
C231 N232 C233 113.6(13) . .
N234 C233 N232 122.7(13) . .
N234 C233 C214 123.1(14) . .
N232 C233 C214 114.1(14) . .
C233 N234 C235 117.6(12) . .
N236 C235 N234 125.2(13) . .
N236 C235 C224 116.4(13) . .
N234 C235 C224 118.2(13) . .
C231 N236 C235 113.4(12) . .
C242 N241 C246 117.3(15) . .
C242 N241 Zn5 126.5(13) . .
C246 N241 Zn5 115.9(12) . .
C242 N241 Zn5A 117.6(13) . .
C246 N241 Zn5A 125.1(12) . .
N241 C242 C243 126.6(17) . .
N241 C242 H242 116.7 . .
C243 C242 H242 116.7 . .
C242 C243 C244 117.3(15) . .
C242 C243 H243 121.3 . .
C244 C243 H243 121.3 . .
C245 C244 C243 116.9(14) . .
C245 C244 C271 124.9(14) . .
C243 C244 C271 117.7(13) . .
C244 C245 C246 120.8(15) . .
C244 C245 H245 119.6 . .
C246 C245 H245 119.6 . .
N241 C246 C245 121.0(15) . .
N241 C246 H246 119.5 . .
C245 C246 H246 119.5 . .
C252 N251 C256 116.4(12) . .
C252 N251 Zn6 121.7(11) . .
C256 N251 Zn6 121.9(9) . .
C252 N251 Zn6A 124.6(11) . .
C256 N251 Zn6A 118.1(10) . .
N251 C252 C253 125.5(15) . .
N251 C252 H252 117.3 . .
C253 C252 H252 117.3 . .
C252 C253 C254 117.6(13) . .
C252 C253 H253 121.2 . .
C254 C253 H253 121.2 . .
C255 C254 C253 118.9(13) . .
C255 C254 C273 122.6(14) . .
C253 C254 C273 118.1(12) . .
C254 C255 C256 121.2(15) . .
C254 C255 H255 119.4 . .
C256 C255 H255 119.4 . .
N251 C256 C255 120.2(13) . .
N251 C256 H256 119.9 . .
C255 C256 H256 119.9 . .
C266 N261 C262 117.1(12) . .
C266 N261 Zn3 124.2(10) . 3_454
C262 N261 Zn3 117.6(9) . 3_454
N261 C262 C263 123.5(14) . .
N261 C262 H262 118.3 . .
C263 C262 H262 118.3 . .
C264 C263 C262 117.4(14) . .
C264 C263 H263 121.3 . .
C262 C263 H263 121.3 . .
C263 C264 C265 119.2(12) . .
C263 C264 C275 118.2(13) . .
C265 C264 C275 122.6(12) . .
C266 C265 C264 118.7(12) . .
C266 C265 H265 120.6 . .
C264 C265 H265 120.6 . .
N261 C266 C265 123.9(14) . .
N261 C266 H266 118.1 . .
C265 C266 H266 118.1 . .
N276 C271 N272 126.0(12) . .
N276 C271 C244 116.6(13) . .
N272 C271 C244 117.3(13) . .
C273 N272 C271 113.7(11) . .
N272 C273 N274 125.9(11) . .
N272 C273 C254 117.3(11) . .
N274 C273 C254 116.8(13) . .
C275 N274 C273 113.1(11) . .
N274 C275 N276 127.4(11) . .
N274 C275 C264 116.4(12) . .
N276 C275 C264 116.2(11) . .
C275 N276 C271 113.6(11) . .
C302 C301 C306 115.4(19) . .
C302 C301 H30A 108.4 . .
C306 C301 H30A 108.4 . .
C302 C301 H30B 108.4 . .
C306 C301 H30B 108.4 . .
H30A C301 H30B 107.5 . .
O310 C302 C301 121(3) . .
O310 C302 C303 117(3) . .
C301 C302 C303 120.1(19) . .
C304 C303 C302 117(2) . .
C304 C303 H303 121.3 . .
C302 C303 H303 121.3 . .
C303 C304 C305 129(2) . .
C303 C304 H304 115.6 . .
C305 C304 H304 115.6 . .
C304 C305 O309 105.9(16) . .
C304 C305 C311 115.0(18) . .
O309 C305 C311 112.5(16) . .
C304 C305 C306 108.3(16) . .
O309 C305 C306 99.5(15) . .
C311 C305 C306 114.2(16) . .
C307 C306 C301 119.3(19) . .
C307 C306 C305 100.5(15) . .
C301 C306 C305 110.1(17) . .
C307 C306 H306 108.8 . .
C301 C306 H306 108.8 . .
C305 C306 H306 108.8 . .
C308 C307 C312 116(2) . .
C308 C307 C306 115.5(18) . .
C312 C307 C306 128(2) . .
O313 C308 C307 145(2) . .
O313 C308 O309 110(2) . .
C307 C308 O309 104.8(18) . .
C308 O309 C305 111.2(15) . .
C305 C311 H31A 109.5 . .
C305 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
C305 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
C307 C312 H31D 120.0 . .
C307 C312 H31E 120.0 . .
H31D C312 H31E 120.0 . .
C402 C401 C406 120.0 . .
C402 C401 N407 118.2(13) . .
C406 C401 N407 121.8(13) . .
C403 C402 C401 120.0 . .
C403 C402 H402 120.0 . .
C401 C402 H402 120.0 . .
C402 C403 C404 120.0 . .
C402 C403 H403 120.0 . .
C404 C403 H403 120.0 . .
C405 C404 C403 120.0 . .
C405 C404 H404 120.0 . .
C403 C404 H404 120.0 . .
C406 C405 C404 120.0 . .
C406 C405 H405 120.0 . .
C404 C405 H405 120.0 . .
C405 C406 C401 120.0 . .
C405 C406 H406 120.0 . .
C401 C406 H406 120.0 . .
O408 N407 O409 132(3) . .
O408 N407 C401 111(2) . .
O409 N407 C401 115(2) . .
C412 C411 C416 120.0 . .
C412 C411 N417 118.3(16) . .
C416 C411 N417 121.7(16) . .
C413 C412 C411 120.0 . .
C413 C412 H412 120.0 . .
C411 C412 H412 120.0 . .
C412 C413 C414 120.0 . .
C412 C413 H413 120.0 . .
C414 C413 H413 120.0 . .
C415 C414 C413 120.0 . .
C415 C414 H414 120.0 . .
C413 C414 H414 120.0 . .
C416 C415 C414 120.0 . .
C416 C415 H415 120.0 . .
C414 C415 H415 120.0 . .
C415 C416 C411 120.0 . .
C415 C416 H416 120.0 . .
C411 C416 H416 120.0 . .
O418 N417 O419 127(2) . .
O418 N417 C411 115(2) . .
O419 N417 C411 117.2(17) . .
C502 C501 C506 117(3) . .
C502 C501 H50A 108.1 . .
C506 C501 H50A 108.1 . .
C502 C501 H50B 108.1 . .
C506 C501 H50B 108.1 . .
H50A C501 H50B 107.3 . .
O510 C502 C501 119(4) . .
O510 C502 C503 106(4) . .
C501 C502 C503 125(3) . .
C504 C503 C502 109(3) . .
C504 C503 H503 125.6 . .
C502 C503 H503 125.6 . .
C503 C504 C505 121(4) . .
C503 C504 H504 119.7 . .
C505 C504 H504 119.7 . .
C504 C505 O509 100(3) . .
C504 C505 C511 117(3) . .
O509 C505 C511 124(3) . .
C504 C505 C506 104(3) . .
O509 C505 C506 98(2) . .
C511 C505 C506 110(3) . .
C507 C506 C501 116(3) . .
C507 C506 C505 95(2) . .
C501 C506 C505 103(3) . .
C507 C506 H506 113.8 . .
C501 C506 H506 113.8 . .
C505 C506 H506 113.8 . .
C508 C507 C512 108(4) . .
C508 C507 C506 112(3) . .
C512 C507 C506 117(4) . .
O513 C508 C507 131(5) . .
O513 C508 O509 112(4) . .
C507 C508 O509 105(3) . .
C508 O509 C505 105(3) . .
C505 C511 H51A 109.5 . .
C505 C511 H51B 109.5 . .
H51A C511 H51B 109.5 . .
C505 C511 H51C 109.5 . .
H51A C511 H51C 109.5 . .
H51B C511 H51C 109.5 . .
C507 C512 H51D 120.0 . .
C507 C512 H51E 120.0 . .
H51D C512 H51E 120.0 . .
C602 C601 C606 117(3) . .
C602 C601 H60A 108.0 . .
C606 C601 H60A 108.0 . .
C602 C601 H60B 108.0 . .
C606 C601 H60B 108.0 . .
H60A C601 H60B 107.2 . .
O610 C602 C601 126(3) . .
O610 C602 C603 111(3) . .
C601 C602 C603 122(3) . .
C604 C603 C602 114(3) . .
C604 C603 H603 122.8 . .
C602 C603 H603 122.8 . .
C603 C604 C605 128(3) . .
C603 C604 H604 115.8 . .
C605 C604 H604 115.8 . .
C604 C605 O609 103(2) . .
C604 C605 C611 112(3) . .
O609 C605 C611 122(3) . .
C604 C605 C606 110(2) . .
O609 C605 C606 99.8(18) . .
C611 C605 C606 110(3) . .
C607 C606 C601 124(3) . .
C607 C606 C605 101.2(19) . .
C601 C606 C605 103(2) . .
C607 C606 H606 109.2 . .
C601 C606 H606 109.2 . .
C605 C606 H606 109.2 . .
C608 C607 C612 111(3) . .
C608 C607 C606 116(2) . .
C612 C607 C606 131(3) . .
O613 C608 C607 138(3) . .
O613 C608 O609 116(3) . .
C607 C608 O609 105(2) . .
C608 O609 C605 108.9(19) . .
C605 C611 H61A 109.5 . .
C605 C611 H61B 109.5 . .
H61A C611 H61B 109.5 . .
C605 C611 H61C 109.5 . .
H61A C611 H61C 109.5 . .
H61B C611 H61C 109.5 . .
C607 C612 H61D 120.0 . .
C607 C612 H61E 120.0 . .
H61D C612 H61E 120.0 . .
C552 C551 C556 115(3) . .
C552 C551 H55A 108.5 . .
C556 C551 H55A 108.5 . .
C552 C551 H55B 108.5 . .
C556 C551 H55B 108.5 . .
H55A C551 H55B 107.5 . .
O560 C552 C551 121(4) . .
O560 C552 C553 108(4) . .
C551 C552 C553 120(3) . .
C554 C553 C552 108(3) . .
C554 C553 H553 125.9 . .
C552 C553 H553 125.9 . .
C553 C554 C555 127(3) . .
C553 C554 H554 116.7 . .
C555 C554 H554 116.7 . .
C554 C555 O559 103(3) . .
C554 C555 C561 113(3) . .
O559 C555 C561 119(3) . .
C554 C555 C556 112(3) . .
O559 C555 C556 99(2) . .
C561 C555 C556 109(3) . .
C557 C556 C551 113(3) . .
C557 C556 C555 95(2) . .
C551 C556 C555 109(3) . .
C557 C556 H556 112.7 . .
C551 C556 H556 112.7 . .
C555 C556 H556 112.7 . .
C558 C557 C562 114(4) . .
C558 C557 C556 107(3) . .
C562 C557 C556 116(3) . .
O563 C558 C557 134(5) . .
O563 C558 O559 111(4) . .
C557 C558 O559 103(3) . .
C558 O559 C555 108(2) . .
C555 C561 H56A 109.5 . .
C555 C561 H56B 109.5 . .
H56A C561 H56B 109.5 . .
C555 C561 H56C 109.5 . .
H56A C561 H56C 109.5 . .
H56B C561 H56C 109.5 . .
C557 C562 H56D 120.0 . .
I64 C562 H56D 33.3 4_536 .
C557 C562 H56E 120.0 . .
I64 C562 H56E 90.3 4_536 .
H56D C562 H56E 120.0 . .
C96B C96A C96F 109(4) . .
C96B C96A H96A 109.9 . .
C96F C96A H96A 109.9 . .
C96B C96A H96B 109.9 . .
C96F C96A H96B 109.9 . .
H96A C96A H96B 108.3 . .
C96A C96B C96C 113(3) . .
C96A C96B H96C 109.0 . .
C96C C96B H96C 109.0 . .
C96A C96B H96D 109.0 . .
C96C C96B H96D 109.0 . .
H96C C96B H96D 107.8 . .
C96D C96C C96B 113(4) . .
C96D C96C H96E 108.9 . .
C96B C96C H96E 108.9 . .
C96D C96C H96F 108.9 . .
C96B C96C H96F 108.9 . .
H96E C96C H96F 107.7 . .
C96C C96D C96E 111(4) . .
C96C C96D H96G 109.5 . .
C96E C96D H96G 109.5 . .
C96C C96D H96H 109.5 . .
C96E C96D H96H 109.5 . .
H96G C96D H96H 108.1 . .
C96D C96E C96F 111(3) . .
C96D C96E H96I 109.5 . .
C96F C96E H96I 109.5 . .
C96D C96E H96J 109.5 . .
C96F C96E H96J 109.5 . .
H96I C96E H96J 108.1 . .
C96A C96F C96E 114(4) . .
C96A C96F H96K 108.7 . .
C96E C96F H96K 108.7 . .
C96A C96F H96L 108.7 . .
C96E C96F H96L 108.7 . .
H96K C96F H96L 107.6 . .
C90B C90A C90F 115(4) . .
C90B C90A H90A 108.5 . .
C90F C90A H90A 108.5 . .
C90B C90A H90B 108.5 . .
C90F C90A H90B 108.5 . .
H90A C90A H90B 107.5 . .
C90C C90B C90A 107(3) . .
C90C C90B H90C 110.4 . .
C90A C90B H90C 110.4 . .
C90C C90B H90D 110.4 . .
C90A C90B H90D 110.4 . .
H90C C90B H90D 108.6 . .
C90D C90C C90B 112(3) . .
C90D C90C H90E 109.2 . .
C90B C90C H90E 109.2 . .
C90D C90C H90F 109.2 . .
C90B C90C H90F 109.2 . .
H90E C90C H90F 107.9 . .
C90C C90D C90E 111(4) . .
C90C C90D H90G 109.4 . .
C90E C90D H90G 109.4 . .
C90C C90D H90H 109.4 . .
C90E C90D H90H 109.4 . .
H90G C90D H90H 108.0 . .
C90D C90E C90F 108(3) . .
C90D C90E H90I 110.0 . .
C90F C90E H90I 110.0 . .
C90D C90E H90J 110.0 . .
C90F C90E H90J 110.0 . .
H90I C90E H90J 108.4 . .
C90E C90F C90A 108(3) . .
C90E C90F H90K 110.0 . .
C90A C90F H90K 110.0 . .
C90E C90F H90L 110.0 . .
C90A C90F H90L 110.0 . .
H90K C90F H90L 108.4 . .
C91F C91A C91B 101(2) . .
C91F C91A H91A 111.6 . .
C91B C91A H91A 111.6 . .
C91F C91A H91B 111.6 . .
C91B C91A H91B 111.6 . .
H91A C91A H91B 109.4 . .
C91C C91B C91A 103(2) . .
C91C C91B H91C 111.1 . .
C91A C91B H91C 111.1 . .
C91C C91B H91D 111.1 . .
C91A C91B H91D 111.1 . .
H91C C91B H91D 109.1 . .
C91D C91C C91B 118(2) . .
C91D C91C H91E 107.7 . .
C91B C91C H91E 107.7 . .
C91D C91C H91F 107.7 . .
C91B C91C H91F 107.7 . .
H91E C91C H91F 107.1 . .
C91C C91D C91E 119(2) . .
C91C C91D H91G 107.7 . .
C91E C91D H91G 107.7 . .
C91C C91D H91H 107.7 . .
C91E C91D H91H 107.7 . .
H91G C91D H91H 107.1 . .
C91F C91E C91D 113(3) . .
C91F C91E H91I 109.0 . .
C91D C91E H91I 109.0 . .
C91F C91E H91J 109.0 . .
C91D C91E H91J 109.0 . .
H91I C91E H91J 107.8 . .
C91E C91F C91A 113(2) . .
C91E C91F H91K 109.0 . .
C91A C91F H91K 109.0 . .
C91E C91F H91L 109.0 . .
C91A C91F H91L 109.0 . .
H91K C91F H91L 107.8 . .
C92F C92A C92B 118(3) . .
C92F C92A H92A 107.7 . .
C92B C92A H92A 107.7 . .
C92F C92A H92B 107.7 . .
C92B C92A H92B 107.7 . .
H92A C92A H92B 107.1 . .
C92C C92B C92A 116(3) . .
C92C C92B H92C 108.4 . .
C92A C92B H92C 108.4 . .
C92C C92B H92D 108.4 . .
C92A C92B H92D 108.4 . .
H92C C92B H92D 107.5 . .
C92D C92C C92B 116(3) . .
C92D C92C H92E 108.2 . .
C92B C92C H92E 108.2 . .
C92D C92C H92F 108.2 . .
C92B C92C H92F 108.2 . .
H92E C92C H92F 107.4 . .
C92C C92D C92E 113(3) . .
C92C C92D H92G 109.0 . .
C92E C92D H92G 109.0 . .
C92C C92D H92H 109.0 . .
C92E C92D H92H 109.0 . .
H92G C92D H92H 107.8 . .
C92D C92E C92F 97(3) . .
C92D C92E H92I 112.4 . .
C92F C92E H92I 112.4 . .
C92D C92E H92J 112.4 . .
C92F C92E H92J 112.4 . .
H92I C92E H92J 110.0 . .
C92A C92F C92E 110(3) . .
C92A C92F H92K 109.7 . .
C92E C92F H92K 109.7 . .
C92A C92F H92L 109.7 . .
C92E C92F H92L 109.7 . .
H92K C92F H92L 108.2 . .
C93B C93A C93F 109(3) . .
C93B C93A H93A 109.9 . .
C93F C93A H93A 109.9 . .
C93B C93A H93B 109.9 . .
C93F C93A H93B 109.9 . .
H93A C93A H93B 108.3 . .
C93A C93B C93C 106(3) . .
C93A C93B H93C 110.5 . .
C93C C93B H93C 110.5 . .
C93A C93B H93D 110.5 . .
C93C C93B H93D 110.5 . .
H93C C93B H93D 108.7 . .
C93B C93C C93D 101(3) . .
C93B C93C H93E 111.5 . .
C93D C93C H93E 111.5 . .
C93B C93C H93F 111.5 . .
C93D C93C H93F 111.5 . .
H93E C93C H93F 109.3 . .
C93C C93D C93E 107(3) . .
C93C C93D H93G 110.3 . .
C93E C93D H93G 110.3 . .
C93C C93D H93H 110.3 . .
C93E C93D H93H 110.3 . .
H93G C93D H93H 108.5 . .
C93F C93E C93D 103(3) . .
C93F C93E H93I 111.3 . .
C93D C93E H93I 111.3 . .
C93F C93E H93J 111.3 . .
C93D C93E H93J 111.3 . .
H93I C93E H93J 109.2 . .
C93A C93F C93E 104(3) . .
C93A C93F H93K 111.0 . .
C93E C93F H93K 111.0 . .
C93A C93F H93L 111.0 . .
C93E C93F H93L 111.0 . .
H93K C93F H93L 109.0 . .
C94F C94A C94B 112(4) . .
C94F C94A H94A 109.2 . .
C94B C94A H94A 109.2 . .
C94F C94A H94B 109.2 . .
C94B C94A H94B 109.2 . .
H94A C94A H94B 107.9 . .
C94C C94B C94A 111(3) . .
C94C C94B H94C 109.4 . .
C94A C94B H94C 109.4 . .
C94C C94B H94D 109.4 . .
C94A C94B H94D 109.4 . .
H94C C94B H94D 108.0 . .
C94B C94C C94D 103(3) . .
C94B C94C H94E 111.1 . .
C94D C94C H94E 111.2 . .
C94B C94C H94F 111.1 . .
C94D C94C H94F 111.2 . .
H94E C94C H94F 109.1 . .
C94C C94D C94E 111(3) . .
C94C C94D H94G 109.3 . .
C94E C94D H94G 109.4 . .
C94C C94D H94H 109.3 . .
C94E C94D H94H 109.4 . .
H94G C94D H94H 108.0 . .
C94F C94E C94D 108(3) . .
C94F C94E H94I 110.1 . .
C94D C94E H94I 110.1 . .
C94F C94E H94J 110.1 . .
C94D C94E H94J 110.1 . .
H94I C94E H94J 108.4 . .
C94A C94F C94E 105(3) . .
C94A C94F H94K 110.8 . .
C94E C94F H94K 110.8 . .
C94A C94F H94L 110.8 . .
C94E C94F H94L 110.8 . .
H94K C94F H94L 108.9 . .
C95F C95A C95B 107(3) . .
C95F C95A H95A 110.3 . .
C95B C95A H95A 110.3 . .
C95F C95A H95B 110.3 . .
C95B C95A H95B 110.3 . .
H95A C95A H95B 108.6 . .
C95C C95B C95A 105(3) . .
C95C C95B H95C 110.7 . .
C95A C95B H95C 110.7 . .
C95C C95B H95D 110.7 . .
C95A C95B H95D 110.7 . .
H95C C95B H95D 108.8 . .
C95D C95C C95B 110(4) . .
C95D C95C H95E 109.6 . .
C95B C95C H95E 109.6 . .
C95D C95C H95F 109.6 . .
C95B C95C H95F 109.6 . .
H95E C95C H95F 108.1 . .
C95C C95D C95E 107(3) . .
C95C C95D H95G 110.3 . .
C95E C95D H95G 110.3 . .
C95C C95D H95H 110.3 . .
C95E C95D H95H 110.3 . .
H95G C95D H95H 108.5 . .
C95F C95E C95D 106(3) . .
C95F C95E H95I 110.5 . .
C95D C95E H95I 110.5 . .
C95F C95E H95J 110.5 . .
C95D C95E H95J 110.5 . .
H95I C95E H95J 108.7 . .
C95A C95F C95E 113(4) . .
C95A C95F H95K 109.1 . .
C95E C95F H95K 109.1 . .
C95A C95F H95L 109.1 . .
C95E C95F H95L 109.1 . .
H95K C95F H95L 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N161 2.099(19) 3_545
Zn1 N101 2.099(17) .
Zn1 I11 2.540(10) .
Zn1 I12 2.543(13) .
Zn1A N101 2.008(19) .
Zn1A N161 2.01(2) 3_545
Zn1A I14 2.518(17) .
Zn1A I13 2.540(14) .
Zn2 N111 2.028(17) .
Zn2 N141 2.075(17) .
Zn2 I22 2.468(14) .
Zn2 I21 2.606(15) .
Zn2A N141 2.07(2) .
Zn2A N111 2.08(2) .
Zn2A I23 2.46(3) .
Zn2A I24 2.59(2) .
Zn3 N261 2.070(11) 3_546
Zn3 N121 2.088(11) .
Zn3 I32 2.529(2) .
Zn3 I31 2.541(2) .
Zn4 N201 2.041(11) .
Zn4 N151 2.069(9) .
Zn4 I42 2.517(2) .
Zn4 I41 2.5420(19) .
Zn5 N211 1.973(17) .
Zn5 N241 2.043(17) .
Zn5 I52 2.565(10) .
Zn5 I51 2.569(10) .
Zn5A N241 2.09(2) .
Zn5A N211 2.118(18) .
Zn5A I54 2.453(11) .
Zn5A I53 2.531(13) .
Zn6 N221 2.027(15) 3
Zn6 N251 2.044(14) .
Zn6 I61 2.547(8) .
Zn6 I62 2.567(8) .
Zn6A N251 2.064(19) .
Zn6A N221 2.20(2) 3
Zn6A I64 2.437(17) .
Zn6A I63 2.533(19) .
I64 C562 2.50(6) 4_566
N101 C106 1.298(18) .
N101 C102 1.32(2) .
C102 C103 1.37(2) .
C102 H102 0.9500 .
C103 C104 1.345(19) .
C103 H103 0.9500 .
C104 C105 1.40(2) .
C104 C131 1.487(18) .
C105 C106 1.40(2) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.327(19) .
N111 C116 1.35(2) .
C112 C113 1.40(2) .
C112 H112 0.9500 .
C113 C114 1.402(19) .
C113 H113 0.9500 .
C114 C115 1.38(2) .
C114 C133 1.461(19) .
C115 C116 1.40(2) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.317(16) .
N121 C126 1.334(17) .
C122 C123 1.33(2) .
C122 H122 0.9500 .
C123 C124 1.47(2) .
C123 H123 0.9500 .
C124 C125 1.412(19) .
C124 C135 1.42(2) .
C125 C126 1.398(19) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.317(18) .
C131 N132 1.368(18) .
N132 C133 1.327(16) .
C133 N134 1.387(16) .
N134 C135 1.351(16) .
C135 N136 1.342(16) .
N141 C142 1.32(2) .
N141 C146 1.325(19) .
C142 C143 1.33(2) .
C142 H142 0.9500 .
C143 C144 1.408(17) .
C143 H143 0.9500 .
C144 C145 1.35(2) .
C144 C171 1.436(19) .
C145 C146 1.430(18) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.284(17) .
N151 C152 1.30(2) .
C152 C153 1.34(2) .
C152 H152 0.9500 .
C153 C154 1.397(19) .
C153 H153 0.9500 .
C154 C155 1.375(19) .
C154 C173 1.464(16) .
C155 C156 1.406(18) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.30(2) .
N161 C166 1.364(19) .
C162 C163 1.39(2) .
C162 H162 0.9500 .
C163 C164 1.377(19) .
C163 H163 0.9500 .
C164 C165 1.37(2) .
C164 C175 1.435(19) .
C165 C166 1.42(2) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.334(17) .
C171 N176 1.370(17) .
N172 C173 1.346(15) .
C173 N174 1.337(16) .
N174 C175 1.381(16) .
C175 N176 1.309(17) .
N201 C206 1.346(18) .
N201 C202 1.356(19) .
C202 C203 1.43(2) .
C202 H202 0.9500 .
C203 C204 1.32(2) .
C203 H203 0.9500 .
C204 C205 1.340(18) .
C204 C231 1.555(19) .
C205 C206 1.38(2) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.26(2) .
N211 C216 1.34(2) .
C212 C213 1.42(2) .
C212 H212 0.9500 .
C213 C214 1.38(2) .
C213 H213 0.9500 .
C214 C215 1.29(2) .
C214 C233 1.483(19) .
C215 C216 1.35(2) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C222 1.31(2) .
N221 C226 1.378(18) .
C222 C223 1.36(2) .
C222 H222 0.9500 .
C223 C224 1.36(2) .
C223 H223 0.9500 .
C224 C225 1.39(2) .
C224 C235 1.486(19) .
C225 C226 1.330(19) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N236 1.308(18) .
C231 N232 1.342(17) .
N232 C233 1.348(18) .
C233 N234 1.301(18) .
N234 C235 1.316(17) .
C235 N236 1.312(18) .
N241 C242 1.27(2) .
N241 C246 1.36(2) .
C242 C243 1.32(2) .
C242 H242 0.9500 .
C243 C244 1.45(2) .
C243 H243 0.9500 .
C244 C245 1.319(19) .
C244 C271 1.501(19) .
C245 C246 1.38(2) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.325(18) .
N251 C256 1.36(2) .
C252 C253 1.345(19) .
C252 H252 0.9500 .
C253 C254 1.36(2) .
C253 H253 0.9500 .
C254 C255 1.343(19) .
C254 C273 1.530(16) .
C255 C256 1.37(2) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.331(15) .
N261 C262 1.333(19) .
C262 C263 1.40(2) .
C262 H262 0.9500 .
C263 C264 1.359(19) .
C263 H263 0.9500 .
C264 C265 1.41(2) .
C264 C275 1.489(17) .
C265 C266 1.347(17) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.322(17) .
C271 N272 1.340(17) .
N272 C273 1.328(18) .
C273 N274 1.341(15) .
N274 C275 1.320(15) .
C275 N276 1.320(18) .
C301 C302 1.42(3) .
C301 C306 1.49(2) .
C301 H30A 0.9900 .
C301 H30B 0.9900 .
C302 O310 1.24(3) .
C302 C303 1.45(3) .
C303 C304 1.30(3) .
C303 H303 0.9500 .
C304 C305 1.48(3) .
C304 H304 0.9500 .
C305 O309 1.52(2) .
C305 C311 1.56(3) .
C305 C306 1.60(3) .
C306 C307 1.43(3) .
C306 H306 1.0000 .
C307 C308 1.36(3) .
C307 C312 1.40(3) .
C308 O313 1.23(2) .
C308 O309 1.43(3) .
C311 H31A 0.9800 .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C312 H31D 0.9500 .
C312 H31E 0.9500 .
C401 C402 1.3900 .
C401 C406 1.3900 .
C401 N407 1.448(19) .
C402 C403 1.3900 .
C402 H402 0.9500 .
C403 C404 1.3900 .
C403 H403 0.9500 .
C404 C405 1.3900 .
C404 H404 0.9500 .
C405 C406 1.3900 .
C405 H405 0.9500 .
C406 H406 0.9500 .
N407 O408 1.21(2) .
N407 O409 1.25(2) .
C411 C412 1.3900 .
C411 C416 1.3900 .
C411 N417 1.444(18) .
C412 C413 1.3900 .
C412 H412 0.9500 .
C413 C414 1.3900 .
C413 H413 0.9500 .
C414 C415 1.3900 .
C414 H414 0.9500 .
C415 C416 1.3900 .
C415 H415 0.9500 .
C416 H416 0.9500 .
N417 O418 1.23(2) .
N417 O419 1.250(19) .
C501 C502 1.42(4) .
C501 C506 1.49(3) .
C501 H50A 0.9900 .
C501 H50B 0.9900 .
C502 O510 1.22(3) .
C502 C503 1.44(4) .
C503 C504 1.32(3) .
C503 H503 0.9500 .
C504 C505 1.50(3) .
C504 H504 0.9500 .
C505 O509 1.51(3) .
C505 C511 1.53(3) .
C505 C506 1.62(3) .
C506 C507 1.45(3) .
C506 H506 1.0000 .
C507 C508 1.38(4) .
C507 C512 1.42(4) .
C508 O513 1.24(3) .
C508 O509 1.47(3) .
C511 H51A 0.9800 .
C511 H51B 0.9800 .
C511 H51C 0.9800 .
C512 H51D 0.9500 .
C512 H51E 0.9500 .
C601 C602 1.41(3) .
C601 C606 1.48(3) .
C601 H60A 0.9900 .
C601 H60B 0.9900 .
C602 O610 1.23(3) .
C602 C603 1.44(3) .
C603 C604 1.30(3) .
C603 H603 0.9500 .
C604 C605 1.48(3) .
C604 H604 0.9500 .
C605 O609 1.50(3) .
C605 C611 1.54(3) .
C605 C606 1.62(3) .
C606 C607 1.44(3) .
C606 H606 1.0000 .
C607 C608 1.37(3) .
C607 C612 1.43(3) .
C608 O613 1.22(3) .
C608 O609 1.47(3) .
C611 H61A 0.9800 .
C611 H61B 0.9800 .
C611 H61C 0.9800 .
C612 H61D 0.9500 .
C612 H61E 0.9500 .
C551 C552 1.41(3) .
C551 C556 1.48(3) .
C551 H55A 0.9900 .
C551 H55B 0.9900 .
C552 O560 1.20(3) .
C552 C553 1.45(4) .
C553 C554 1.33(3) .
C553 H553 0.9500 .
C554 C555 1.48(3) .
C554 H554 0.9500 .
C555 O559 1.52(3) .
C555 C561 1.55(3) .
C555 C556 1.61(3) .
C556 C557 1.46(3) .
C556 H556 1.0000 .
C557 C558 1.38(4) .
C557 C562 1.43(4) .
C558 O563 1.23(3) .
C558 O559 1.48(3) .
C561 H56A 0.9800 .
C561 H56B 0.9800 .
C561 H56C 0.9800 .
C562 H56D 0.9500 .
C562 H56E 0.9500 .
C96A C96B 1.52(3) .
C96A C96F 1.54(3) .
C96A H96A 0.9900 .
C96A H96B 0.9900 .
C96B C96C 1.53(3) .
C96B H96C 0.9900 .
C96B H96D 0.9900 .
C96C C96D 1.52(3) .
C96C H96E 0.9900 .
C96C H96F 0.9900 .
C96D C96E 1.53(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 .
C90A C90B 1.53(3) .
C90A C90F 1.56(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C90B C90C 1.53(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C90C C90D 1.52(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C90D C90E 1.54(3) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C90E C90F 1.55(3) .
C90E H90I 0.9900 .
C90E H90J 0.9900 .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91A C91F 1.53(2) .
C91A C91B 1.53(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C91B C91C 1.51(2) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C91C C91D 1.49(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C91D C91E 1.50(2) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C91E C91F 1.49(2) .
C91E H91I 0.9900 .
C91E H91J 0.9900 .
C91F H91K 0.9900 .
C91F H91L 0.9900 .
C92A C92F 1.50(3) .
C92A C92B 1.50(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C92B C92C 1.50(3) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C92C C92D 1.48(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C92D C92E 1.53(3) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C92E C92F 1.54(3) .
C92E H92I 0.9900 .
C92E H92J 0.9900 .
C92F H92K 0.9900 .
C92F H92L 0.9900 .
C93A C93B 1.54(3) .
C93A C93F 1.55(3) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C93B C93C 1.54(3) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C93C C93D 1.55(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C93D C93E 1.55(3) .
C93D H93G 0.9900 .
C93D H93H 0.9900 .
C93E C93F 1.55(3) .
C93E H93I 0.9900 .
C93E H93J 0.9900 .
C93F H93K 0.9900 .
C93F H93L 0.9900 .
C94A C94F 1.54(3) .
C94A C94B 1.54(3) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C94B C94C 1.53(3) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C94C C94D 1.54(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C94D C94E 1.55(3) .
C94D H94G 0.9900 .
C94D H94H 0.9900 .
C94E C94F 1.54(3) .
C94E H94I 0.9900 .
C94E H94J 0.9900 .
C94F H94K 0.9900 .
C94F H94L 0.9900 .
C95A C95F 1.55(3) .
C95A C95B 1.55(3) .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C95B C95C 1.55(3) .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C95C C95D 1.54(3) .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
C95D C95E 1.56(3) .
C95D H95G 0.9900 .
C95D H95H 0.9900 .
C95E C95F 1.56(3) .
C95E H95I 0.9900 .
C95E H95J 0.9900 .
C95F H95K 0.9900 .
C95F H95L 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
C106 H106 I12 0.95 3.09 3.741(14) 127.2 .
C106 H106 I14 0.95 3.00 3.670(15) 128.8 .
C106 H106 O510 0.95 2.50 3.15(4) 126.3 3
C112 H112 I22 0.95 3.09 3.728(19) 126.1 .
C112 H112 I24 0.95 3.02 3.73(2) 132.5 .
C122 H122 I32 0.95 3.07 3.739(16) 128.9 .
C123 H123 O409 0.95 2.61 3.42(2) 143.2 .
C125 H125 O613 0.95 2.55 3.18(3) 124.2 .
C126 H126 I31 0.95 3.23 3.855(13) 125.3 .
C126 H126 O613 0.95 2.61 3.21(3) 121.5 .
C142 H142 I42 0.95 3.15 3.929(15) 140.2 4_556
C145 H145 I12 0.95 3.14 3.930(16) 142.0 3_445
C145 H145 I14 0.95 3.23 3.942(17) 133.0 3_445
C146 H146 I21 0.95 3.06 3.745(16) 130.4 .
C146 H146 I23 0.95 3.07 3.691(18) 124.6 .
C153 H153 I21 0.95 3.26 3.73(2) 112.5 4_556
C156 H156 I11 0.95 3.25 3.885(19) 125.6 3_445
C156 H156 I13 0.95 3.14 3.78(2) 126.3 3_445
C162 H162 I14 0.95 3.22 3.86(2) 127.1 3_455
C162 H162 O309 0.95 2.63 3.24(2) 122.2 1_565
C163 H163 O313 0.95 2.44 3.36(2) 161.5 1_565
C166 H166 I11 0.95 3.07 3.740(19) 129.1 3_455
C166 H166 I13 0.95 3.07 3.664(19) 122.1 3_455
C202 H202 I42 0.95 3.12 3.739(15) 124.8 .
C206 H206 I41 0.95 3.23 3.842(14) 124.2 .
C212 H212 O610 0.95 2.54 3.23(5) 129.8 4_556
C215 H215 O310 0.95 2.36 3.16(2) 141.9 4_556
C216 H216 I52 0.95 3.08 3.741(17) 127.8 .
C216 H216 I54 0.95 3.16 3.753(18) 122.3 .
C226 H226 I62 0.95 3.10 3.718(15) 124.2 3_445
C242 H242 I51 0.95 3.11 3.746(19) 125.7 .
C242 H242 I53 0.95 3.03 3.75(2) 133.9 .
C245 H245 O560 0.95 2.48 3.16(4) 128.5 4_556
C246 H246 I52 0.95 3.25 3.846(15) 122.4 .
C252 H252 I52 0.95 3.30 3.960(17) 127.9 1_565
C252 H252 I61 0.95 3.27 3.894(16) 125.0 .
C252 H252 I63 0.95 3.13 3.730(18) 122.8 .
C253 H253 I52 0.95 3.34 3.938(15) 122.9 1_565
C253 H253 I54 0.95 3.15 3.898(16) 136.4 1_565
C256 H256 I32 0.95 3.10 3.867(15) 138.8 2_656
C266 H266 I51 0.95 3.16 3.752(15) 122.4 1_565
C301 H30A I64 0.99 3.14 3.87(3) 131.8 4_536
C303 H303 I23 0.95 3.12 3.85(3) 135.1 .
C306 H306 I62 1.00 3.30 4.04(2) 132.6 4_536
C306 H306 I64 1.00 3.08 3.80(2) 129.3 4_536
C311 H31A I62 0.98 3.26 3.73(2) 111.3 4_536
C311 H31C I12 0.98 3.17 4.14(2) 171.4 3_445
C311 H31C I14 0.98 2.71 3.69(3) 175.2 3_445
C406 H406 N172 0.95 2.65 3.528(17) 153.1 3
C412 H412 N274 0.95 2.66 3.435(18) 139.5 4_536
C504 H504 I22 0.95 3.02 3.72(5) 131.6 .
C511 H51A I61 0.98 3.59 4.15(7) 118.3 4_536
C511 H51C I52 0.98 3.30 4.05(7) 134.5 4_546
C604 H604 N417 0.95 2.64 3.40(4) 137.3 1_565
C604 H604 O419 0.95 2.60 3.37(4) 138.1 1_565
C611 H61C O419 0.98 2.78 3.58(7) 139.4 1_565
C551 H55A O563 0.99 2.29 3.09(8) 137.3 .
C553 H553 I24 0.95 3.13 3.68(5) 118.9 .
C556 H556 I63 1.00 3.15 3.92(5) 135.4 4_536
C561 H56C I54 0.98 3.05 3.75(5) 129.2 4_546
C562 H56D I64 0.95 1.79 2.50(6) 129.8 4_536
C562 H56E I63 0.95 2.30 3.20(7) 158.7 4_536
