#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:28:56 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143340 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519635.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_1519635
loop_
_publ_author_name
'Yoshioka, Shota'
'Inokuma, Yasuhide'
'Hoshino, Manabu'
'Sato, Takashi'
'Fujita, Makoto'
_publ_section_title
;
 Absolute structure determination of compounds with axial and planar
 chirality using the crystalline sponge method
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3765
_journal_paper_doi               10.1039/C5SC01681A
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C60.26 H61.53 I6 N14 Zn3'
_chemical_formula_weight         1939.42
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.2721(9)
_cell_length_b                   14.6427(2)
_cell_length_c                   31.6037(9)
_cell_measurement_reflns_used    27460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8950
_cell_measurement_theta_min      2.5490
_cell_volume                     15964.2(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2906
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            203643
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.630
_diffrn_reflns_theta_min         2.562
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.591
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             7433
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Flack x determined using 7704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2127
_refine_ls_number_reflns         32121
_refine_ls_number_restraints     1188
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1244P)²+30.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2139
_reflns_Friedel_coverage         0.845
_reflns_friedel_fraction_full    0.928
_reflns_friedel_fraction_max     0.901
_reflns_number_gt                22505
_reflns_number_total             32121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01681a2.cif
_cod_data_source_block           exp_81_a
_cod_depositor_comments
'Adding full bibliography for 1519634--1519639.cif.'
_cod_database_code               1519635
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.077
_shelx_estimated_absorpt_t_max   0.303
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 0.66972(8) 0.13331(18) 0.52110(9) 0.0800(7) Uani 1 1 d . U . . .
Zn2 Zn 0.37862(7) -0.11342(19) 0.68180(9) 0.0814(7) Uani 1 1 d D U . . .
Zn5 Zn 0.08263(7) 1.12215(15) -0.15834(7) 0.0690(6) Uani 1 1 d . . . . .
I11A I 0.7262(6) 0.2174(6) 0.5406(7) 0.344(14) Uani 0.336(11) 1 d . U P A 1
I12A I 0.62479(17) 0.1442(5) 0.4452(2) 0.0687(16) Uani 0.336(11) 1 d . U P A 1
I21A I 0.35476(11) -0.1212(3) 0.75048(14) 0.1033(12) Uani 0.724(11) 1 d . U P B
1
I22A I 0.40215(8) -0.24423(15) 0.64188(11) 0.1219(15) Uani 0.724(11) 1 d D U P
B 1
Zn3A Zn 0.0819(3) -0.1377(7) 0.3417(4) 0.0663(18) Uani 0.62(3) 1 d . . P C 1
I31A I 0.02597(17) -0.1539(5) 0.37809(16) 0.0903(12) Uani 0.62(3) 1 d . . P C 1
I32A I 0.11771(14) -0.2492(4) 0.3063(2) 0.0855(12) Uani 0.62(3) 1 d . . P C 1
Zn4A Zn 0.1801(8) 0.3504(13) 0.0338(9) 0.097(6) Uani 0.312(19) 1 d . . P D 1
I41A I 0.2425(7) 0.2695(10) 0.0589(9) 0.124(5) Uani 0.312(19) 1 d D . P D 1
I42A I 0.1315(9) 0.3126(10) -0.0365(7) 0.155(6) Uani 0.312(19) 1 d . . P D 1
I51A I 0.0191(3) 1.1471(6) -0.1261(3) 0.0728(13) Uani 0.48(2) 1 d . . P E 1
I52A I 0.11264(16) 1.2365(3) -0.2002(2) 0.0677(16) Uani 0.48(2) 1 d . . P E 1
Zn6A Zn 0.3765(2) 1.0868(7) 0.1841(2) 0.0565(14) Uani 0.66(3) 1 d . . P F 1
I61A I 0.3517(3) 1.0885(8) 0.2503(4) 0.1044(18) Uani 0.66(3) 1 d . . P F 1
I62A I 0.39535(16) 1.2383(5) 0.1464(3) 0.0967(16) Uani 0.66(3) 1 d . . P F 1
I11B I 0.73082(7) 0.22770(17) 0.54360(8) 0.0733(10) Uani 0.664(11) 1 d . U P A
2
I12B I 0.6263(2) 0.1544(5) 0.4497(2) 0.160(3) Uani 0.664(11) 1 d . U P A 2
I21B I 0.3558(5) -0.0987(14) 0.7543(5) 0.202(9) Uani 0.276(11) 1 d . U P B 2
I22B I 0.3902(11) -0.271(2) 0.6585(14) 0.47(2) Uani 0.276(11) 1 d D U P B 2
Zn3B Zn 0.0926(6) -0.1240(11) 0.3427(6) 0.070(3) Uani 0.38(3) 1 d . . P C 2
I31B I 0.0332(5) -0.1802(16) 0.3704(7) 0.122(6) Uani 0.38(3) 1 d . . P C 2
I32B I 0.1330(10) -0.2390(11) 0.3066(4) 0.137(6) Uani 0.38(3) 1 d . . P C 2
Zn4B Zn 0.1683(2) 0.3552(5) 0.0221(2) 0.0583(13) Uani 0.688(19) 1 d . . P D 2
I41B I 0.22887(12) 0.2601(2) 0.04379(11) 0.0674(9) Uani 0.688(19) 1 d . . P D 2
I42B I 0.11930(11) 0.3327(3) -0.04793(15) 0.0890(11) Uani 0.688(19) 1 d . . P D
2
I51B I 0.0305(4) 1.1455(7) -0.1239(3) 0.0881(18) Uani 0.52(2) 1 d . . P E 2
I52B I 0.1225(4) 1.2332(5) -0.1924(3) 0.141(3) Uani 0.52(2) 1 d . . P E 2
Zn6B Zn 0.3749(3) 1.1142(13) 0.1834(5) 0.048(2) Uani 0.34(3) 1 d . . P F 2
I61B I 0.3501(4) 1.0984(17) 0.2577(6) 0.109(4) Uani 0.34(3) 1 d . . P F 2
I62B I 0.3947(4) 1.2314(7) 0.1562(6) 0.130(5) Uani 0.34(3) 1 d . . P F 2
C102 C 0.6499(6) 0.198(2) 0.6057(8) 0.110(8) Uani 1 1 d . . . . .
H102 H 0.6758 0.2210 0.6116 0.132 Uiso 1 1 calc R U . . .
C103 C 0.6287(6) 0.2147(17) 0.6349(8) 0.098(7) Uani 1 1 d . . . . .
H103 H 0.6390 0.2499 0.6599 0.118 Uiso 1 1 calc R U . . .
C104 C 0.5935(5) 0.1815(14) 0.6290(7) 0.077(5) Uani 1 1 d . . . . .
C105 C 0.5802(9) 0.129(3) 0.5940(10) 0.151(15) Uani 1 1 d . . . . .
H105 H 0.5549 0.1036 0.5885 0.181 Uiso 1 1 calc R U . . .
C106 C 0.6061(9) 0.114(3) 0.5661(14) 0.22(3) Uani 1 1 d . . . . .
H106 H 0.5987 0.0697 0.5438 0.264 Uiso 1 1 calc R U . . .
C112 C 0.4374(5) 0.0261(14) 0.7204(6) 0.074(5) Uani 1 1 d . . . . .
H112 H 0.4251 0.0222 0.7444 0.088 Uiso 1 1 calc R U . . .
C113 C 0.4693(5) 0.0877(13) 0.7236(7) 0.075(5) Uani 1 1 d . . . . .
H113 H 0.4779 0.1232 0.7490 0.090 Uiso 1 1 calc R U . . .
C114 C 0.4862(5) 0.0939(16) 0.6909(6) 0.079(5) Uani 1 1 d . . . . .
C115 C 0.4696(9) 0.044(3) 0.6539(12) 0.174(18) Uani 1 1 d . . . . .
H115 H 0.4771 0.0546 0.6271 0.209 Uiso 1 1 calc R U . . .
C116 C 0.4428(11) -0.018(3) 0.6576(10) 0.21(2) Uani 1 1 d . . . . .
H116 H 0.4369 -0.0617 0.6352 0.249 Uiso 1 1 calc R U . . .
C122 C 0.5973(6) 0.4866(16) 0.7769(7) 0.091(6) Uani 1 1 d . . . . .
H122 H 0.6201 0.5225 0.7793 0.109 Uiso 1 1 calc R U . . .
C123 C 0.5932(6) 0.4101(16) 0.7502(8) 0.093(6) Uani 1 1 d . . . . .
H123 H 0.6135 0.3926 0.7362 0.112 Uiso 1 1 calc R U . . .
C124 C 0.5602(4) 0.3612(11) 0.7443(5) 0.057(3) Uani 1 1 d . . . . .
C125 C 0.5323(4) 0.3866(12) 0.7688(5) 0.060(4) Uani 1 1 d . . . . .
H125 H 0.5095 0.3511 0.7668 0.072 Uiso 1 1 calc R U . . .
C126 C 0.5380(4) 0.4610(12) 0.7950(5) 0.064(4) Uani 1 1 d . . . . .
H126 H 0.5185 0.4774 0.8103 0.076 Uiso 1 1 calc R U . . .
C131 C 0.5688(5) 0.1973(12) 0.6630(6) 0.070(4) Uani 1 1 d . . . . .
C133 C 0.5204(5) 0.1520(14) 0.6933(6) 0.074(4) Uani 1 1 d . . . . .
C135 C 0.5549(4) 0.2761(12) 0.7171(5) 0.063(4) Uani 1 1 d . . . . .
C142 C 0.3157(4) -0.0908(11) 0.6021(6) 0.064(4) Uani 1 1 d . . . . .
H142 H 0.3219 -0.1519 0.5961 0.077 Uiso 1 1 calc R U . . .
C143 C 0.2871(5) -0.0494(11) 0.5765(6) 0.068(4) Uani 1 1 d . . . . .
H143 H 0.2732 -0.0824 0.5523 0.082 Uiso 1 1 calc R U . . .
C144 C 0.2756(5) 0.0404(11) 0.5822(5) 0.063(4) Uani 1 1 d . . . . .
C145 C 0.2963(7) 0.0827(14) 0.6189(7) 0.095(7) Uani 1 1 d . . . . .
H145 H 0.2898 0.1433 0.6254 0.114 Uiso 1 1 calc R U . . .
C146 C 0.3250(7) 0.0402(13) 0.6448(8) 0.111(9) Uani 1 1 d . . . . .
H146 H 0.3384 0.0713 0.6699 0.133 Uiso 1 1 calc R U . . .
C152 C 0.1529(5) -0.1077(12) 0.4173(6) 0.073(4) Uani 1 1 d . . . . .
H152 H 0.1565 -0.1713 0.4136 0.088 Uiso 1 1 calc R U . . .
C153 C 0.1765(5) -0.0658(12) 0.4509(6) 0.073(5) Uani 1 1 d . . . . .
H153 H 0.1969 -0.0987 0.4688 0.088 Uiso 1 1 calc R U . . .
C154 C 0.1703(5) 0.0283(12) 0.4590(6) 0.073(5) Uani 1 1 d . . . . .
C155 C 0.1426(8) 0.0694(17) 0.4284(10) 0.141(13) Uani 1 1 d . . . . .
H155 H 0.1387 0.1333 0.4302 0.169 Uiso 1 1 calc R U . . .
C156 C 0.1216(8) 0.0245(18) 0.3974(13) 0.159(16) Uani 1 1 d . . . . .
H156 H 0.1017 0.0569 0.3784 0.191 Uiso 1 1 calc R U . . .
C162 C 0.2151(5) 0.4588(13) 0.5537(8) 0.082(5) Uani 1 1 d . . . . .
H162 H 0.2329 0.4988 0.5713 0.099 Uiso 1 1 calc R U . . .
C163 C 0.2233(6) 0.3694(13) 0.5549(7) 0.080(5) Uani 1 1 d . . . . .
H163 H 0.2476 0.3483 0.5708 0.095 Uiso 1 1 calc R U . . .
C164 C 0.1972(5) 0.3095(10) 0.5336(6) 0.064(4) Uani 1 1 d . . . . .
C165 C 0.1629(6) 0.3437(15) 0.5080(7) 0.095(7) Uani 1 1 d . . . . .
H165 H 0.1445 0.3028 0.4918 0.114 Uiso 1 1 calc R U . . .
C166 C 0.1557(6) 0.4373(13) 0.5060(8) 0.088(6) Uani 1 1 d . . . . .
H166 H 0.1324 0.4612 0.4891 0.105 Uiso 1 1 calc R U . . .
C171 C 0.2436(4) 0.0851(10) 0.5534(5) 0.054(3) Uani 1 1 d . . . . .
C173 C 0.1930(5) 0.0790(11) 0.4951(6) 0.068(4) Uani 1 1 d . . . . .
C175 C 0.2066(5) 0.2079(9) 0.5313(7) 0.072(4) Uani 1 1 d . . . . .
C202 C 0.0930(8) -0.009(2) 0.2716(11) 0.144(14) Uani 1 1 d . . . . .
H202 H 0.1120 -0.0528 0.2683 0.172 Uiso 1 1 calc R U . . .
C203 C 0.0901(8) 0.072(2) 0.2472(10) 0.136(13) Uani 1 1 d . . . . .
H203 H 0.1092 0.0879 0.2313 0.163 Uiso 1 1 calc R U . . .
C204 C 0.0585(5) 0.1270(12) 0.2472(6) 0.073(4) Uani 1 1 d . . . . .
C205 C 0.0346(5) 0.1045(12) 0.2718(5) 0.069(4) Uani 1 1 d . . . . .
H205 H 0.0126 0.1412 0.2727 0.083 Uiso 1 1 calc R U . . .
C206 C 0.0420(5) 0.0268(14) 0.2966(5) 0.075(5) Uani 1 1 d . . . . .
H206 H 0.0244 0.0096 0.3143 0.090 Uiso 1 1 calc R U . . .
C212 C 0.1105(11) 0.387(2) 0.0742(13) 0.18(2) Uani 1 1 d . . . . .
H212 H 0.1032 0.4323 0.0524 0.219 Uiso 1 1 calc R U . . .
C213 C 0.0885(9) 0.376(2) 0.1047(11) 0.158(16) Uani 1 1 d . . . . .
H213 H 0.0673 0.4165 0.1042 0.190 Uiso 1 1 calc R U . . .
C214 C 0.0950(6) 0.3118(13) 0.1347(7) 0.080(5) Uani 1 1 d . . . . .
C215 C 0.1293(6) 0.2614(15) 0.1370(8) 0.097(7) Uani 1 1 d . . . . .
H215 H 0.1381 0.2180 0.1593 0.116 Uiso 1 1 calc R U . . .
C216 C 0.1502(7) 0.2802(13) 0.1033(9) 0.107(9) Uani 1 1 d . . . . .
H216 H 0.1730 0.2456 0.1031 0.128 Uiso 1 1 calc R U . . .
C222 C -0.0632(4) 0.4598(11) 0.2257(5) 0.060(3) Uani 1 1 d . . . . .
H222 H -0.0747 0.4653 0.2502 0.071 Uiso 1 1 calc R U . . .
C223 C -0.0320(4) 0.4052(12) 0.2275(5) 0.063(4) Uani 1 1 d . . . . .
H223 H -0.0223 0.3719 0.2533 0.075 Uiso 1 1 calc R U . . .
C224 C -0.0136(4) 0.3963(11) 0.1932(5) 0.059(3) Uani 1 1 d . . . . .
C225 C -0.0293(7) 0.4379(19) 0.1559(6) 0.105(8) Uani 1 1 d . . . . .
H225 H -0.0185 0.4309 0.1309 0.126 Uiso 1 1 calc R U . . .
C226 C -0.0629(6) 0.4929(17) 0.1548(8) 0.100(7) Uani 1 1 d . . . . .
H226 H -0.0748 0.5209 0.1283 0.120 Uiso 1 1 calc R U . . .
C231 C 0.0531(4) 0.2085(11) 0.2176(5) 0.059(3) Uani 1 1 d . . . . .
C233 C 0.0705(5) 0.2941(13) 0.1645(6) 0.070(4) Uani 1 1 d . . . . .
C235 C 0.0197(4) 0.3333(11) 0.1937(5) 0.057(3) Uani 1 1 d . . . . .
C242 C 0.2142(5) 0.5221(11) 0.0512(5) 0.063(4) Uani 1 1 d . . . . .
H242 H 0.2320 0.4800 0.0673 0.076 Uiso 1 1 calc R U . . .
C243 C 0.2230(4) 0.6185(10) 0.0545(5) 0.057(3) Uani 1 1 d . . . . .
H243 H 0.2455 0.6402 0.0740 0.069 Uiso 1 1 calc R U . . .
C244 C 0.1980(4) 0.6786(10) 0.0286(5) 0.060(3) Uani 1 1 d . . . . .
C245 C 0.1641(5) 0.6445(11) 0.0042(7) 0.080(5) Uani 1 1 d . . . . .
H245 H 0.1455 0.6834 -0.0130 0.096 Uiso 1 1 calc R U . . .
C246 C 0.1582(6) 0.5516(12) 0.0056(7) 0.082(6) Uani 1 1 d . . . . .
H246 H 0.1342 0.5290 -0.0102 0.098 Uiso 1 1 calc R U . . .
C252 C 0.1172(7) 0.9696(12) -0.1039(7) 0.111(9) Uani 1 1 d . . . . .
H252 H 0.0972 0.9392 -0.1236 0.133 Uiso 1 1 calc R U . . .
C253 C 0.1388(7) 0.9193(12) -0.0692(7) 0.112(10) Uani 1 1 d . . . . .
H253 H 0.1327 0.8577 -0.0641 0.134 Uiso 1 1 calc R U . . .
C254 C 0.1697(4) 0.9643(9) -0.0427(5) 0.056(3) Uani 1 1 d . . . . .
C255 C 0.1751(4) 1.0547(10) -0.0492(5) 0.056(3) Uani 1 1 d . . . . .
H255 H 0.1952 1.0869 -0.0304 0.067 Uiso 1 1 calc R U . . .
C256 C 0.1516(4) 1.0996(10) -0.0829(5) 0.063(4) Uani 1 1 d . . . . .
H256 H 0.1554 1.1631 -0.0867 0.076 Uiso 1 1 calc R U . . .
C262 C 0.3134(5) 1.0743(12) 0.1046(6) 0.078(5) Uani 1 1 d . . . . .
H262 H 0.3184 1.1374 0.1014 0.094 Uiso 1 1 calc R U . . .
C263 C 0.2837(5) 1.0350(12) 0.0748(6) 0.071(5) Uani 1 1 d . . . . .
H263 H 0.2688 1.0696 0.0519 0.086 Uiso 1 1 calc R U . . .
C264 C 0.2768(4) 0.9450(10) 0.0796(5) 0.054(3) Uani 1 1 d . . . . .
C265 C 0.3006(5) 0.8963(12) 0.1136(7) 0.087(6) Uani 1 1 d . . . . .
H265 H 0.2973 0.8327 0.1175 0.104 Uiso 1 1 calc R U . . .
C266 C 0.3292(6) 0.9460(15) 0.1412(7) 0.097(7) Uani 1 1 d . . . . .
H266 H 0.3452 0.9145 0.1645 0.116 Uiso 1 1 calc R U . . .
C271 C 0.2062(4) 0.7771(10) 0.0279(4) 0.050(3) Uani 1 1 d . . . . .
C273 C 0.1937(4) 0.9125(9) -0.0075(5) 0.052(3) Uani 1 1 d . . . . .
C275 C 0.2435(4) 0.8988(9) 0.0486(4) 0.050(3) Uani 1 1 d . . . . .
N101 N 0.6380(5) 0.1526(12) 0.5683(6) 0.083(4) Uani 1 1 d . . . . .
N111 N 0.4244(5) -0.0236(14) 0.6878(5) 0.085(5) Uani 1 1 d . . . . .
N121 N 0.5707(4) 0.5128(10) 0.7999(4) 0.062(3) Uani 1 1 d . . . . .
N132 N 0.5414(4) 0.1380(12) 0.6615(5) 0.077(4) Uani 1 1 d . . . . .
N134 N 0.5259(4) 0.2217(9) 0.7205(4) 0.064(3) Uani 1 1 d . . . . .
N136 N 0.5772(4) 0.2671(11) 0.6891(5) 0.071(4) Uani 1 1 d . . . . .
N141 N 0.3366(4) -0.0475(9) 0.6372(5) 0.068(3) Uani 1 1 d . . . . .
N151 N 0.1256(5) -0.0667(10) 0.3896(5) 0.079(4) Uani 1 1 d . . . . .
N161 N 0.1836(4) 0.4941(10) 0.5294(5) 0.072(4) Uani 1 1 d . . . . .
N172 N 0.2252(4) 0.0359(8) 0.5195(4) 0.063(3) Uani 1 1 d . . . . .
N174 N 0.1836(4) 0.1619(10) 0.4991(5) 0.075(4) Uani 1 1 d . . . . .
N176 N 0.2362(4) 0.1742(9) 0.5600(5) 0.070(4) Uani 1 1 d . . . . .
N201 N 0.0722(6) -0.0238(11) 0.2966(6) 0.086(5) Uani 1 1 d . . . . .
N211 N 0.1404(5) 0.3392(11) 0.0742(6) 0.087(5) Uani 1 1 d . . . . .
N221 N -0.0781(4) 0.5069(11) 0.1888(4) 0.066(3) Uani 1 1 d . . . . .
N232 N 0.0758(4) 0.2179(10) 0.1893(4) 0.064(3) Uani 1 1 d . . . . .
N234 N 0.0403(4) 0.3522(10) 0.1657(4) 0.065(3) Uani 1 1 d . . . . .
N236 N 0.0257(3) 0.2688(10) 0.2229(4) 0.057(3) Uani 1 1 d . . . . .
N241 N 0.1825(4) 0.4912(9) 0.0267(5) 0.070(3) Uani 1 1 d . . . . .
N251 N 0.1233(4) 1.0560(10) -0.1106(5) 0.076(4) Uani 1 1 d . . . . .
N261 N 0.3351(3) 1.0307(10) 0.1370(4) 0.065(3) Uani 1 1 d . . . . .
N272 N 0.1826(3) 0.8241(7) -0.0028(4) 0.052(2) Uani 1 1 d . . . . .
N274 N 0.2230(3) 0.9535(8) 0.0181(4) 0.050(2) Uani 1 1 d . . . . .
N276 N 0.2370(3) 0.8120(8) 0.0555(4) 0.052(2) Uani 1 1 d . . . . .
C1A C 0.2389(8) 0.654(2) 0.1610(8) 0.060(6) Uani 0.491(4) 1 d . . P G 1
N2A N 0.2145(8) 0.5853(19) 0.1702(9) 0.071(6) Uani 0.491(4) 1 d . . P G 1
N5A N 0.2727(7) 0.622(2) 0.1545(8) 0.076(7) Uani 0.491(4) 1 d . . P G 1
C3A C 0.2365(9) 0.497(3) 0.1717(10) 0.071(7) Uani 0.491(4) 1 d . U P G 1
C4A C 0.2713(9) 0.529(3) 0.1615(9) 0.070(7) Uani 0.491(4) 1 d . U P G 1
C6A C 0.2974(11) 0.468(3) 0.1587(9) 0.073(9) Uani 0.491(4) 1 d . U P G 1
H6A H 0.3214 0.4840 0.1516 0.088 Uiso 0.491(4) 1 calc R U P G 1
C7A C 0.2894(12) 0.382(4) 0.1661(14) 0.092(11) Uani 0.491(4) 1 d D U P G 1
H7A H 0.3087 0.3387 0.1632 0.111 Uiso 0.491(4) 1 calc R U P G 1
C8A C 0.2558(11) 0.346(3) 0.1777(16) 0.110(13) Uani 0.491(4) 1 d D U P G 1
H8A H 0.2524 0.2836 0.1847 0.131 Uiso 0.491(4) 1 calc R U P G 1
C9A C 0.2275(11) 0.416(2) 0.1775(14) 0.082(9) Uani 0.491(4) 1 d . U P G 1
H9A H 0.2023 0.4018 0.1818 0.099 Uiso 0.491(4) 1 calc R U P G 1
C10A C 0.2265(10) 0.747(3) 0.1562(11) 0.075(8) Uani 0.491(4) 1 d . . P G 1
N11A N 0.2527(11) 0.819(2) 0.1806(13) 0.095(11) Uani 0.491(4) 1 d . . P G 1
N14A N 0.1939(9) 0.770(2) 0.1291(12) 0.089(9) Uani 0.491(4) 1 d . . P G 1
C12A C 0.2294(9) 0.899(2) 0.1635(11) 0.116(13) Uani 0.491(4) 1 d G U P G 1
C13A C 0.1973(10) 0.8690(14) 0.1333(12) 0.108(12) Uani 0.491(4) 1 d G U P G 1
C15A C 0.1715(9) 0.932(2) 0.1105(10) 0.119(14) Uani 0.491(4) 1 d G U P G 1
H15A H 0.1495 0.9121 0.0898 0.143 Uiso 0.491(4) 1 calc R U P G 1
C16A C 0.1779(11) 1.0251(18) 0.1179(12) 0.119(16) Uani 0.491(4) 1 d G U P G 1
H16A H 0.1602 1.0684 0.1023 0.142 Uiso 0.491(4) 1 calc R U P G 1
C17A C 0.2100(12) 1.0547(15) 0.1481(14) 0.133(18) Uani 0.491(4) 1 d G U P G 1
H17A H 0.2143 1.1182 0.1531 0.159 Uiso 0.491(4) 1 calc R U P G 1
C18A C 0.2358(10) 0.991(2) 0.1709(12) 0.130(15) Uani 0.491(4) 1 d G U P G 1
H18A H 0.2577 1.0116 0.1916 0.156 Uiso 0.491(4) 1 calc R U P G 1
C19A C 0.1772(10) 0.599(2) 0.1856(12) 0.077(8) Uani 0.491(4) 1 d . . P G 1
H19A H 0.1615 0.5426 0.1804 0.093 Uiso 0.491(4) 1 calc R U P G 1
H19B H 0.1622 0.6490 0.1688 0.093 Uiso 0.491(4) 1 calc R U P G 1
C20A C 0.1850(10) 0.623(2) 0.2339(13) 0.081(9) Uani 0.491(4) 1 d . . P G 1
H20A H 0.1599 0.6285 0.2430 0.097 Uiso 0.491(4) 1 calc R U P G 1
H20B H 0.1995 0.5718 0.2505 0.097 Uiso 0.491(4) 1 calc R U P G 1
C21A C 0.2055(14) 0.701(2) 0.2439(13) 0.094(13) Uani 0.491(4) 1 d . . P G 1
H21A H 0.1906 0.7559 0.2415 0.113 Uiso 0.491(4) 1 calc R U P G 1
C22A C 0.2481(11) 0.713(3) 0.2580(14) 0.089(10) Uani 0.491(4) 1 d . . P G 1
H22A H 0.2630 0.6620 0.2702 0.107 Uiso 0.491(4) 1 calc R U P G 1
C23A C 0.2687(17) 0.800(3) 0.2543(15) 0.107(15) Uani 0.491(4) 1 d . . P G 1
H23A H 0.2915 0.8033 0.2785 0.128 Uiso 0.491(4) 1 calc R U P G 1
H23B H 0.2513 0.8512 0.2573 0.128 Uiso 0.491(4) 1 calc R U P G 1
C24A C 0.2819(10) 0.810(3) 0.2127(15) 0.091(11) Uani 0.491(4) 1 d . . P G 1
H24A H 0.2990 0.8636 0.2143 0.109 Uiso 0.491(4) 1 calc R U P G 1
H24B H 0.2971 0.7550 0.2080 0.109 Uiso 0.491(4) 1 calc R U P G 1
C40A C 0.042(2) 1.012(6) -0.004(2) 0.25(3) Uani 0.491(4) 1 d D U P G 1
H40A H 0.0179 1.0469 -0.0041 0.297 Uiso 0.491(4) 1 calc R U P G 1
H40B H 0.0392 0.9780 -0.0310 0.297 Uiso 0.491(4) 1 calc R U P G 1
C41A C 0.077(3) 1.080(6) 0.0006(19) 0.19(3) Uani 0.491(4) 1 d D U P G 1
H41A H 0.1012 1.0458 0.0034 0.232 Uiso 0.491(4) 1 calc R U P G 1
H41B H 0.0732 1.1194 -0.0253 0.232 Uiso 0.491(4) 1 calc R U P G 1
C42A C 0.077(3) 1.137(4) 0.041(2) 0.18(2) Uani 0.491(4) 1 d D U P G 1
H42A H 0.0520 1.1700 0.0384 0.221 Uiso 0.491(4) 1 calc R U P G 1
H42B H 0.0980 1.1832 0.0445 0.221 Uiso 0.491(4) 1 calc R U P G 1
C43A C 0.083(2) 1.074(5) 0.0807(17) 0.17(2) Uani 0.491(4) 1 d D U P G 1
H43A H 0.1097 1.0471 0.0847 0.205 Uiso 0.491(4) 1 calc R U P G 1
H43B H 0.0824 1.1107 0.1067 0.205 Uiso 0.491(4) 1 calc R U P G 1
C44A C 0.054(2) 0.996(6) 0.078(2) 0.19(2) Uani 0.491(4) 1 d D U P G 1
H44A H 0.0627 0.9531 0.1018 0.227 Uiso 0.491(4) 1 calc R U P G 1
H44B H 0.0287 1.0217 0.0805 0.227 Uiso 0.491(4) 1 calc R U P G 1
C45A C 0.049(2) 0.945(4) 0.035(2) 0.22(3) Uani 0.491(4) 1 d D U P G 1
H45A H 0.0268 0.9026 0.0321 0.262 Uiso 0.491(4) 1 calc R U P G 1
H45B H 0.0726 0.9083 0.0347 0.262 Uiso 0.491(4) 1 calc R U P G 1
C40D C -0.053(3) 0.798(6) -0.209(2) 0.26(3) Uani 0.491(4) 1 d D U P G 1
H40C H -0.0452 0.8321 -0.2329 0.317 Uiso 0.491(4) 1 calc R U P G 1
H40D H -0.0817 0.7914 -0.2159 0.317 Uiso 0.491(4) 1 calc R U P G 1
C41D C -0.033(3) 0.704(6) -0.203(2) 0.29(3) Uani 0.491(4) 1 d D U P G 1
H41C H -0.0049 0.7104 -0.1959 0.343 Uiso 0.491(4) 1 calc R U P G 1
H41D H -0.0408 0.6670 -0.2297 0.343 Uiso 0.491(4) 1 calc R U P G 1
C42D C -0.048(2) 0.658(5) -0.165(3) 0.27(3) Uani 0.491(4) 1 d D U P G 1
H42C H -0.0759 0.6719 -0.1666 0.322 Uiso 0.491(4) 1 calc R U P G 1
H42D H -0.0446 0.5912 -0.1651 0.322 Uiso 0.491(4) 1 calc R U P G 1
C43D C -0.023(3) 0.702(6) -0.125(2) 0.27(3) Uani 0.491(4) 1 d D U P G 1
H43C H -0.0009 0.6607 -0.1126 0.329 Uiso 0.491(4) 1 calc R U P G 1
H43D H -0.0380 0.7133 -0.1026 0.329 Uiso 0.491(4) 1 calc R U P G 1
C44D C -0.0069(16) 0.793(6) -0.139(2) 0.23(3) Uani 0.491(4) 1 d D U P G 1
H44C H 0.0130 0.7801 -0.1560 0.275 Uiso 0.491(4) 1 calc R U P G 1
H44D H 0.0055 0.8279 -0.1128 0.275 Uiso 0.491(4) 1 calc R U P G 1
C45D C -0.040(2) 0.849(5) -0.166(2) 0.23(3) Uani 0.491(4) 1 d D U P G 1
H45C H -0.0618 0.8544 -0.1508 0.274 Uiso 0.491(4) 1 calc R U P G 1
H45D H -0.0309 0.9111 -0.1712 0.274 Uiso 0.491(4) 1 calc R U P G 1
C40F C 0.488(2) 0.929(8) 0.486(3) 0.15(3) Uani 0.246(2) 1 d D U P G -1
H40E H 0.4913 0.9962 0.4840 0.178 Uiso 0.246(2) 1 calc R U P G -1
H40F H 0.4862 0.9023 0.4571 0.178 Uiso 0.246(2) 1 calc R U P G -1
C41F C 0.451(2) 0.908(6) 0.503(3) 0.14(3) Uani 0.246(2) 1 d D U P G -1
H41E H 0.4511 0.9407 0.5305 0.174 Uiso 0.246(2) 1 calc R U P G -1
H41F H 0.4274 0.9279 0.4816 0.174 Uiso 0.246(2) 1 calc R U P G -1
C42F C 0.4496(18) 0.805(6) 0.510(3) 0.12(2) Uani 0.246(2) 1 d D U P G -1
H42E H 0.4572 0.7718 0.4857 0.146 Uiso 0.246(2) 1 calc R U P G -1
H42F H 0.4231 0.7849 0.5119 0.146 Uiso 0.246(2) 1 calc R U P G -1
C43F C 0.478(3) 0.783(7) 0.553(3) 0.16(3) Uani 0.246(2) 1 d D U P G -1
H43E H 0.4912 0.7240 0.5507 0.195 Uiso 0.246(2) 1 calc R U P G -1
H43F H 0.4646 0.7806 0.5770 0.195 Uiso 0.246(2) 1 calc R U P G -1
C44F C 0.509(2) 0.861(8) 0.560(2) 0.15(3) Uani 0.246(2) 1 d D U P G -1
H44E H 0.4973 0.9153 0.5716 0.185 Uiso 0.246(2) 1 calc R U P G -1
H44F H 0.5314 0.8413 0.5826 0.185 Uiso 0.246(2) 1 calc R U P G -1
C45F C 0.522(2) 0.887(8) 0.519(4) 0.14(3) Uani 0.246(2) 1 d D U P G -1
H45E H 0.5320 0.8324 0.5062 0.169 Uiso 0.246(2) 1 calc R U P G -1
H45F H 0.5438 0.9320 0.5258 0.169 Uiso 0.246(2) 1 calc R U P G -1
C1B C 0.1499(15) 0.952(4) 0.094(3) 0.124(14) Uani 0.509(4) 1 d . U P G 2
N2B N 0.1385(11) 0.941(2) 0.1356(18) 0.122(12) Uani 0.509(4) 1 d D U P G 2
N5B N 0.1785(13) 0.998(4) 0.096(2) 0.141(15) Uani 0.509(4) 1 d . U P G 2
C3B C 0.1688(10) 0.997(3) 0.1634(19) 0.136(15) Uani 0.509(4) 1 d G U P G 2
C4B C 0.1943(14) 1.025(4) 0.1379(14) 0.155(19) Uani 0.509(4) 1 d G U P G 2
C6B C 0.2271(13) 1.076(4) 0.1560(19) 0.18(2) Uani 0.509(4) 1 d G U P G 2
H6B H 0.2445 1.0949 0.1385 0.214 Uiso 0.509(4) 1 calc R U P G 2
C7B C 0.2343(10) 1.098(3) 0.200(2) 0.18(2) Uani 0.509(4) 1 d G U P G 2
H7B H 0.2567 1.1325 0.2121 0.215 Uiso 0.509(4) 1 calc R U P G 2
C8B C 0.2089(15) 1.070(4) 0.2253(15) 0.22(2) Uani 0.509(4) 1 d G U P G 2
H8B H 0.2138 1.0852 0.2551 0.259 Uiso 0.509(4) 1 calc R U P G 2
C9B C 0.1761(13) 1.020(4) 0.2071(18) 0.18(2) Uani 0.509(4) 1 d G U P G 2
H9B H 0.1587 1.0003 0.2246 0.221 Uiso 0.509(4) 1 calc R U P G 2
C10B C 0.1224(16) 0.910(3) 0.059(2) 0.122(14) Uani 0.509(4) 1 d . U P G 2
N11B N 0.1077(14) 0.957(3) 0.0212(19) 0.143(14) Uani 0.509(4) 1 d D U P G 2
N14B N 0.1144(15) 0.823(3) 0.0576(18) 0.140(14) Uani 0.509(4) 1 d . U P G 2
C12B C 0.0815(12) 0.886(2) -0.0118(16) 0.160(16) Uani 0.509(4) 1 d G U P G 2
C13B C 0.0865(10) 0.808(3) 0.0138(11) 0.131(14) Uani 0.509(4) 1 d G U P G 2
C15B C 0.0678(11) 0.728(3) -0.0017(13) 0.144(16) Uani 0.509(4) 1 d G U P G 2
H15B H 0.0712 0.6744 0.0158 0.173 Uiso 0.509(4) 1 calc R U P G 2
C16B C 0.0442(11) 0.725(3) -0.0428(14) 0.149(17) Uani 0.509(4) 1 d G U P G 2
H16B H 0.0314 0.6701 -0.0534 0.179 Uiso 0.509(4) 1 calc R U P G 2
C17B C 0.0392(11) 0.803(4) -0.0684(11) 0.17(2) Uani 0.509(4) 1 d G U P G 2
H17B H 0.0231 0.8014 -0.0965 0.202 Uiso 0.509(4) 1 calc R U P G 2
C18B C 0.0579(13) 0.884(3) -0.0529(15) 0.158(18) Uani 0.509(4) 1 d G U P G 2
H18B H 0.0545 0.9371 -0.0704 0.190 Uiso 0.509(4) 1 calc R U P G 2
C19B C 0.1009(15) 0.909(4) 0.144(3) 0.17(3) Uani 0.509(4) 1 d D . P G 2
H19C H 0.0899 0.8618 0.1231 0.205 Uiso 0.509(4) 1 calc R U P G 2
H19D H 0.1051 0.8820 0.1737 0.205 Uiso 0.509(4) 1 calc R U P G 2
C20B C 0.074(2) 0.983(5) 0.142(2) 0.15(2) Uani 0.509(4) 1 d . U P G 2
H20C H 0.0514 0.9626 0.1525 0.181 Uiso 0.509(4) 1 calc R U P G 2
H20D H 0.0867 1.0334 0.1604 0.181 Uiso 0.509(4) 1 calc R U P G 2
C21B C 0.064(2) 1.012(6) 0.103(3) 0.15(2) Uani 0.509(4) 1 d . U P G 2
H21B H 0.0418 0.9750 0.0912 0.182 Uiso 0.509(4) 1 calc R U P G 2
C22B C 0.067(2) 1.063(6) 0.072(3) 0.16(2) Uani 0.509(4) 1 d . U P G 2
H22B H 0.0582 1.1179 0.0826 0.191 Uiso 0.509(4) 1 calc R U P G 2
C23B C 0.075(3) 1.104(5) 0.026(3) 0.17(2) Uani 0.509(4) 1 d . U P G 2
H23C H 0.0501 1.1027 0.0041 0.203 Uiso 0.509(4) 1 calc R U P G 2
H23D H 0.0826 1.1688 0.0305 0.203 Uiso 0.509(4) 1 calc R U P G 2
C24B C 0.105(2) 1.055(3) 0.008(3) 0.19(3) Uani 0.509(4) 1 d D U P G 2
H24C H 0.0984 1.0585 -0.0244 0.228 Uiso 0.509(4) 1 calc R U P G 2
H24D H 0.1304 1.0849 0.0177 0.228 Uiso 0.509(4) 1 calc R U P G 2
C40B C 0.293(2) 0.350(4) 0.1715(14) 0.22(3) Uani 0.509(4) 1 d D U P G 2
H40G H 0.2789 0.3259 0.1928 0.268 Uiso 0.509(4) 1 calc R U P G 2
H40H H 0.3202 0.3266 0.1791 0.268 Uiso 0.509(4) 1 calc R U P G 2
C41B C 0.2737(17) 0.317(3) 0.1254(17) 0.23(3) Uani 0.509(4) 1 d D U P G 2
H41G H 0.2767 0.2501 0.1235 0.272 Uiso 0.509(4) 1 calc R U P G 2
H41H H 0.2457 0.3312 0.1198 0.272 Uiso 0.509(4) 1 calc R U P G 2
C42B C 0.292(3) 0.364(6) 0.0910(17) 0.29(3) Uani 0.509(4) 1 d D U P G 2
H42G H 0.2753 0.4135 0.0761 0.343 Uiso 0.509(4) 1 calc R U P G 2
H42H H 0.2974 0.3199 0.0693 0.343 Uiso 0.509(4) 1 calc R U P G 2
C43B C 0.331(2) 0.404(6) 0.118(3) 0.31(3) Uani 0.509(4) 1 d D U P G 2
H43G H 0.3443 0.3581 0.1388 0.373 Uiso 0.509(4) 1 calc R U P G 2
H43H H 0.3483 0.4230 0.0989 0.373 Uiso 0.509(4) 1 calc R U P G 2
C44B C 0.319(3) 0.488(4) 0.143(3) 0.28(3) Uani 0.509(4) 1 d D U P G 2
H44G H 0.3425 0.5193 0.1591 0.337 Uiso 0.509(4) 1 calc R U P G 2
H44H H 0.3042 0.5323 0.1219 0.337 Uiso 0.509(4) 1 calc R U P G 2
C45B C 0.294(3) 0.455(4) 0.174(3) 0.24(3) Uani 0.509(4) 1 d D U P G 2
H45G H 0.3053 0.4750 0.2037 0.283 Uiso 0.509(4) 1 calc R U P G 2
H45H H 0.2674 0.4793 0.1653 0.283 Uiso 0.509(4) 1 calc R U P G 2
C40I C 0.0000 0.289(4) 0.0000 0.19(3) Uani 0.509(4) 2 d DS TU P . .
H40I H -0.0229 0.2490 -0.0091 0.229 Uiso 0.254(2) 1 calc R U P . .
H40J H 0.0229 0.2490 0.0091 0.229 Uiso 0.254(2) 1 calc R U P . .
C41I C 0.0056(19) 0.344(4) -0.0387(9) 0.18(2) Uani 0.509(4) 1 d D U P . .
H41I H 0.0238 0.3112 -0.0531 0.213 Uiso 0.509(4) 1 calc R U P . .
H41J H -0.0196 0.3481 -0.0595 0.213 Uiso 0.509(4) 1 calc R U P . .
C42I C 0.0207(16) 0.440(4) -0.0288(17) 0.17(2) Uani 0.509(4) 1 d D U P . .
H42I H 0.0485 0.4368 -0.0149 0.199 Uiso 0.509(4) 1 calc R U P . .
H42J H 0.0186 0.4737 -0.0564 0.199 Uiso 0.509(4) 1 calc R U P . .
C43I C 0.0000 0.494(4) 0.0000 0.122(19) Uani 0.509(4) 2 d DS TU P . .
H43I H -0.0192 0.5339 -0.0185 0.146 Uiso 0.254(2) 1 calc R U P . .
H43J H 0.0192 0.5339 0.0185 0.146 Uiso 0.254(2) 1 calc R U P . .
C40K C 0.2590(15) 1.153(3) 0.315(2) 0.141(18) Uani 0.509(4) 1 d D U P G 2
H40K H 0.2553 1.1526 0.2831 0.169 Uiso 0.509(4) 1 calc R U P G 2
H40L H 0.2818 1.1922 0.3261 0.169 Uiso 0.509(4) 1 calc R U P G 2
C41K C 0.2691(12) 1.056(3) 0.3311(19) 0.128(15) Uani 0.509(4) 1 d D U P G 2
H41K H 0.2855 1.0585 0.3606 0.154 Uiso 0.509(4) 1 calc R U P G 2
H41L H 0.2842 1.0259 0.3119 0.154 Uiso 0.509(4) 1 calc R U P G 2
C42K C 0.2323(15) 1.000(3) 0.3320(18) 0.137(16) Uani 0.509(4) 1 d D U P G 2
H42K H 0.2195 0.9819 0.3022 0.165 Uiso 0.509(4) 1 calc R U P G 2
H42L H 0.2393 0.9433 0.3492 0.165 Uiso 0.509(4) 1 calc R U P G 2
C43K C 0.2060(12) 1.057(3) 0.3516(17) 0.132(15) Uani 0.509(4) 1 d D U P G 2
H43K H 0.2021 1.0221 0.3773 0.158 Uiso 0.509(4) 1 calc R U P G 2
H43L H 0.1809 1.0552 0.3308 0.158 Uiso 0.509(4) 1 calc R U P G 2
C44K C 0.2114(15) 1.157(4) 0.3668(15) 0.045(4) Uani 0.509(4) 1 d D U P G 2
H44K H 0.2319 1.1633 0.3932 0.054 Uiso 0.509(4) 1 calc R U P G 2
H44L H 0.1869 1.1836 0.3718 0.054 Uiso 0.509(4) 1 calc R U P G 2
C45K C 0.2236(14) 1.200(3) 0.3265(18) 0.138(16) Uani 0.509(4) 1 d D U P G 2
H45K H 0.2016 1.1952 0.3014 0.166 Uiso 0.509(4) 1 calc R U P G 2
H45L H 0.2294 1.2651 0.3321 0.166 Uiso 0.509(4) 1 calc R U P G 2
C40H C 0.2587(15) 1.119(7) 0.310(2) 0.18(2) Uani 0.491(4) 1 d D U P G 1
H40M H 0.2630 1.0574 0.2983 0.220 Uiso 0.491(4) 1 calc R U P G 1
H40N H 0.2819 1.1562 0.3095 0.220 Uiso 0.491(4) 1 calc R U P G 1
C41H C 0.2531(15) 1.109(5) 0.3562(19) 0.18(2) Uani 0.491(4) 1 d D U P G 1
H41M H 0.2764 1.1328 0.3762 0.216 Uiso 0.491(4) 1 calc R U P G 1
H41N H 0.2507 1.0435 0.3628 0.216 Uiso 0.491(4) 1 calc R U P G 1
C42H C 0.2165(15) 1.161(4) 0.3649(15) 0.045(4) Uani 0.491(4) 1 d D U P G 1
H42M H 0.2133 1.1507 0.3949 0.054 Uiso 0.491(4) 1 calc R U P G 1
H42N H 0.2188 1.2275 0.3603 0.054 Uiso 0.491(4) 1 calc R U P G 1
C43H C 0.1823(13) 1.121(5) 0.3324(16) 0.167(19) Uani 0.491(4) 1 d D U P G 1
H43M H 0.1754 1.0619 0.3438 0.200 Uiso 0.491(4) 1 calc R U P G 1
H43N H 0.1598 1.1625 0.3310 0.200 Uiso 0.491(4) 1 calc R U P G 1
C44H C 0.1877(14) 1.106(5) 0.2864(16) 0.152(17) Uani 0.491(4) 1 d D U P G 1
H44M H 0.1642 1.1247 0.2653 0.183 Uiso 0.491(4) 1 calc R U P G 1
H44N H 0.1925 1.0403 0.2817 0.183 Uiso 0.491(4) 1 calc R U P G 1
C45H C 0.2229(16) 1.163(4) 0.2801(19) 0.18(2) Uani 0.491(4) 1 d D U P G 1
H45M H 0.2200 1.2276 0.2888 0.216 Uiso 0.491(4) 1 calc R U P G 1
H45N H 0.2254 1.1620 0.2495 0.216 Uiso 0.491(4) 1 calc R U P G 1
C40E C 0.434(2) 0.882(5) 0.3964(18) 0.23(3) Uani 0.509(4) 1 d D U P G 2
H40U H 0.4437 0.9389 0.4118 0.276 Uiso 0.509(4) 1 calc R U P G 2
H40V H 0.4530 0.8325 0.4064 0.276 Uiso 0.509(4) 1 calc R U P G 2
C41E C 0.394(2) 0.856(5) 0.4051(18) 0.23(3) Uani 0.509(4) 1 d D U P G 2
H41U H 0.3921 0.7895 0.4102 0.278 Uiso 0.509(4) 1 calc R U P G 2
H41V H 0.3887 0.8888 0.4308 0.278 Uiso 0.509(4) 1 calc R U P G 2
C42E C 0.3641(19) 0.884(5) 0.365(3) 0.23(3) Uani 0.509(4) 1 d D U P G 2
H42U H 0.3702 0.9464 0.3556 0.281 Uiso 0.509(4) 1 calc R U P G 2
H42V H 0.3378 0.8850 0.3709 0.281 Uiso 0.509(4) 1 calc R U P G 2
C43E C 0.366(2) 0.815(6) 0.328(2) 0.25(3) Uani 0.509(4) 1 d D U P G 2
H43U H 0.3493 0.8358 0.3004 0.304 Uiso 0.509(4) 1 calc R U P G 2
H43V H 0.3568 0.7543 0.3352 0.304 Uiso 0.509(4) 1 calc R U P G 2
C44E C 0.409(2) 0.811(5) 0.324(2) 0.23(3) Uani 0.509(4) 1 d D U P G 2
H44U H 0.4213 0.7542 0.3375 0.279 Uiso 0.509(4) 1 calc R U P G 2
H44V H 0.4109 0.8116 0.2932 0.279 Uiso 0.509(4) 1 calc R U P G 2
C45E C 0.428(2) 0.895(4) 0.3475(19) 0.20(2) Uani 0.509(4) 1 d D U P G 2
H45U H 0.4538 0.9048 0.3397 0.238 Uiso 0.509(4) 1 calc R U P G 2
H45V H 0.4121 0.9495 0.3385 0.238 Uiso 0.509(4) 1 calc R U P G 2
C40G C 0.370(2) 1.487(7) 0.430(3) 0.28(3) Uani 0.491(4) 1 d D U P G 1
H40O H 0.3521 1.5321 0.4396 0.338 Uiso 0.491(4) 1 calc R U P G 1
H40P H 0.3559 1.4581 0.4030 0.338 Uiso 0.491(4) 1 calc R U P G 1
C41G C 0.408(3) 1.533(7) 0.424(2) 0.28(3) Uani 0.491(4) 1 d D U P G 1
H41O H 0.4288 1.4875 0.4257 0.333 Uiso 0.491(4) 1 calc R U P G 1
H41P H 0.4041 1.5648 0.3958 0.333 Uiso 0.491(4) 1 calc R U P G 1
C42G C 0.418(3) 1.603(5) 0.462(3) 0.29(3) Uani 0.491(4) 1 d D U P G 1
H42O H 0.4435 1.6331 0.4611 0.348 Uiso 0.491(4) 1 calc R U P G 1
H42P H 0.3982 1.6512 0.4589 0.348 Uiso 0.491(4) 1 calc R U P G 1
C43G C 0.421(3) 1.554(7) 0.505(2) 0.27(3) Uani 0.491(4) 1 d D U P G 1
H43O H 0.4471 1.5662 0.5235 0.323 Uiso 0.491(4) 1 calc R U P G 1
H43P H 0.4015 1.5790 0.5199 0.323 Uiso 0.491(4) 1 calc R U P G 1
C44G C 0.416(2) 1.451(7) 0.501(3) 0.25(3) Uani 0.491(4) 1 d D U P G 1
H44O H 0.4117 1.4274 0.5292 0.304 Uiso 0.491(4) 1 calc R U P G 1
H44P H 0.4403 1.4236 0.4963 0.304 Uiso 0.491(4) 1 calc R U P G 1
C45G C 0.383(3) 1.414(5) 0.466(3) 0.26(3) Uani 0.491(4) 1 d D U P G 1
H45O H 0.3604 1.3974 0.4786 0.310 Uiso 0.491(4) 1 calc R U P G 1
H45P H 0.3913 1.3590 0.4524 0.310 Uiso 0.491(4) 1 calc R U P G 1
C40J C 0.2768(15) 1.391(3) 0.3407(15) 0.145(17) Uani 0.509(4) 1 d D U P G 2
H40Q H 0.2733 1.3315 0.3542 0.174 Uiso 0.509(4) 1 calc R U P G 2
H40R H 0.2518 1.4240 0.3359 0.174 Uiso 0.509(4) 1 calc R U P G 2
C41J C 0.3076(15) 1.447(3) 0.3719(12) 0.126(15) Uani 0.509(4) 1 d D U P G 2
H41Q H 0.3334 1.4177 0.3754 0.152 Uiso 0.509(4) 1 calc R U P G 2
H41R H 0.3008 1.4520 0.4006 0.152 Uiso 0.509(4) 1 calc R U P G 2
C42J C 0.3076(17) 1.542(3) 0.3506(14) 0.147(17) Uani 0.509(4) 1 d D U P G 2
H42Q H 0.3235 1.5859 0.3705 0.176 Uiso 0.509(4) 1 calc R U P G 2
H42R H 0.2810 1.5659 0.3414 0.176 Uiso 0.509(4) 1 calc R U P G 2
C43J C 0.3262(13) 1.521(3) 0.3105(15) 0.140(16) Uani 0.509(4) 1 d D U P G 2
H43Q H 0.3318 1.5795 0.2971 0.168 Uiso 0.509(4) 1 calc R U P G 2
H43R H 0.3509 1.4879 0.3200 0.168 Uiso 0.509(4) 1 calc R U P G 2
C44J C 0.2984(15) 1.465(3) 0.2778(13) 0.136(16) Uani 0.509(4) 1 d D U P G 2
H44Q H 0.3104 1.4516 0.2528 0.163 Uiso 0.509(4) 1 calc R U P G 2
H44R H 0.2744 1.5002 0.2672 0.163 Uiso 0.509(4) 1 calc R U P G 2
C45J C 0.2880(16) 1.374(3) 0.2971(14) 0.156(18) Uani 0.509(4) 1 d D U P G 2
H45Q H 0.2661 1.3454 0.2770 0.188 Uiso 0.509(4) 1 calc R U P G 2
H45R H 0.3105 1.3325 0.3011 0.188 Uiso 0.509(4) 1 calc R U P G 2
C40C C 0.473(2) 1.113(6) 0.544(2) 0.15(3) Uani 0.254(2) 1 d D U P G -2
H40S H 0.4462 1.1337 0.5393 0.183 Uiso 0.254(2) 1 calc R U P G -2
H40T H 0.4848 1.1193 0.5749 0.183 Uiso 0.254(2) 1 calc R U P G -2
C41C C 0.472(3) 1.012(6) 0.534(3) 0.17(3) Uani 0.254(2) 1 d D U P G -2
H41S H 0.4467 0.9869 0.5355 0.201 Uiso 0.254(2) 1 calc R U P G -2
H41T H 0.4921 0.9801 0.5555 0.201 Uiso 0.254(2) 1 calc R U P G -2
C42C C 0.480(2) 0.992(5) 0.489(2) 0.17(3) Uani 0.254(2) 1 d D U P G -2
H42S H 0.4849 0.9254 0.4872 0.201 Uiso 0.254(2) 1 calc R U P G -2
H42T H 0.4560 1.0056 0.4674 0.201 Uiso 0.254(2) 1 calc R U P G -2
C43C C 0.513(3) 1.042(7) 0.476(3) 0.16(3) Uani 0.254(2) 1 d D U P G -2
H43S H 0.5374 1.0108 0.4897 0.192 Uiso 0.254(2) 1 calc R U P G -2
H43T H 0.5100 1.0377 0.4446 0.192 Uiso 0.254(2) 1 calc R U P G -2
C44C C 0.517(2) 1.142(6) 0.489(3) 0.14(3) Uani 0.254(2) 1 d D U P G -2
H44S H 0.5104 1.1783 0.4616 0.171 Uiso 0.254(2) 1 calc R U P G -2
H44T H 0.5452 1.1535 0.5009 0.171 Uiso 0.254(2) 1 calc R U P G -2
C45C C 0.494(3) 1.177(5) 0.520(3) 0.15(3) Uani 0.254(2) 1 d D U P G -2
H45S H 0.5120 1.2138 0.5420 0.175 Uiso 0.254(2) 1 calc R U P G -2
H45T H 0.4747 1.2202 0.5040 0.175 Uiso 0.254(2) 1 calc R U P G -2
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'
Zn Zn -1.5491 0.6778 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-20 1 -7 0.0523 -19.9943 0.9974 -7.0014 0.9752 -0.1334 -0.3029
16 -2 -16 0.0589 16.0029 -2.0075 -15.9998 -0.4255 -0.8777 -0.0398
7 -9 -8 0.1131 7.0019 -9.0078 -7.9943 -0.5046 -0.4361 -0.8113
-17 -6 -1 0.0859 -16.9966 -6.0036 -0.9960 0.4520 0.1064 -0.8822
20 -4 2 0.0931 19.9961 -4.0010 2.0032 -1.0060 -0.0966 -0.0258
-18 -1 -8 0.0399 -17.9942 -1.0040 -8.0001 0.8306 -0.1990 -0.4695
4 -9 4 0.1300 3.9983 -9.0029 4.0067 -0.6089 0.1379 -0.7709
20 1 6 0.0578 19.9946 1.0032 6.0000 -0.8735 0.0895 0.4887
15 7 2 0.1232 14.6974 6.8914 2.2335 -0.3461 -0.0281 0.9378
13 -4 12 0.0915 12.9939 -3.9970 12.0039 -0.9124 0.4232 -0.0700
0 9 -1 0.1387 0.0000 9.0041 -1.0064 0.3922 -0.0382 0.8632
14 -1 -19 0.0475 14.0043 -1.0082 -19.0007 -0.2476 -0.9950 -0.0007
8 0 -20 0.0684 7.8319 0.3014 -20.3156 0.0791 -0.9968 0.0092
-12 0 19 0.0152 -12.0046 0.0077 19.0014 0.1258 0.9757 -0.0615
-3 8 11 0.1080 -3.0036 8.0086 10.9953 0.2464 0.5350 0.8067
14 4 -15 0.1012 14.0027 3.9960 -15.0039 -0.1150 -0.8088 0.5139
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 101.0(7) . 3_545
N101 Zn1 I11A 107.5(6) . .
N161 Zn1 I11A 108.6(6) 3_545 .
N101 Zn1 I12B 108.5(5) . .
N161 Zn1 I12B 108.6(5) 3_545 .
N101 Zn1 I11B 106.2(5) . .
N161 Zn1 I11B 109.4(4) 3_545 .
I12B Zn1 I11B 121.2(2) . .
N101 Zn1 I12A 110.0(5) . .
N161 Zn1 I12A 104.9(5) 3_545 .
I11A Zn1 I12A 122.7(5) . .
N141 Zn2 N111 101.7(7) . .
N141 Zn2 I22B 111.8(9) . .
N111 Zn2 I22B 116.6(12) . .
N141 Zn2 I21A 107.0(5) . .
N111 Zn2 I21A 110.5(5) . .
N141 Zn2 I22A 106.1(4) . .
N111 Zn2 I22A 101.4(6) . .
I21A Zn2 I22A 127.34(16) . .
N141 Zn2 I21B 104.7(6) . .
N111 Zn2 I21B 104.3(6) . .
I22B Zn2 I21B 116.2(12) . .
N121 Zn5 N251 96.9(5) 3_454 .
N121 Zn5 I51B 109.5(5) 3_454 .
N251 Zn5 I51B 102.6(6) . .
N121 Zn5 I52A 103.5(4) 3_454 .
N251 Zn5 I52A 112.9(5) . .
N121 Zn5 I52B 106.5(4) 3_454 .
N251 Zn5 I52B 104.2(5) . .
I51B Zn5 I52B 131.4(4) . .
N121 Zn5 I51A 106.0(4) 3_454 .
N251 Zn5 I51A 107.0(6) . .
I52A Zn5 I51A 126.2(2) . .
N201 Zn3A N151 94.6(7) . .
N201 Zn3A I32A 103.5(7) . .
N151 Zn3A I32A 105.9(6) . .
N201 Zn3A I31A 110.2(7) . .
N151 Zn3A I31A 103.8(7) . .
I32A Zn3A I31A 132.4(5) . .
N241 Zn4A N211 101.0(10) . .
N241 Zn4A I41A 117.1(11) . .
N211 Zn4A I41A 115.4(11) . .
N241 Zn4A I42A 99.0(10) . .
N211 Zn4A I42A 95.8(11) . .
I41A Zn4A I42A 124.2(9) . .
N221 Zn6A N261 105.3(7) 3 .
N221 Zn6A I61A 112.0(6) 3 .
N261 Zn6A I61A 107.6(6) . .
N221 Zn6A I62A 104.8(6) 3 .
N261 Zn6A I62A 102.6(6) . .
I61A Zn6A I62A 123.0(4) . .
N151 Zn3B N201 107.7(9) . .
N151 Zn3B I31B 106.7(11) . .
N201 Zn3B I31B 106.0(9) . .
N151 Zn3B I32B 109.1(9) . .
N201 Zn3B I32B 106.8(9) . .
I31B Zn3B I32B 119.9(6) . .
N241 Zn4B N211 101.5(7) . .
N241 Zn4B I41B 109.7(5) . .
N211 Zn4B I41B 103.5(6) . .
N241 Zn4B I42B 107.5(5) . .
N211 Zn4B I42B 109.0(6) . .
I41B Zn4B I42B 123.5(4) . .
I62B Zn6B N261 113.9(9) . .
I62B Zn6B N221 107.4(8) . 3
N261 Zn6B N221 91.1(8) . 3
I62B Zn6B I61B 128.7(8) . .
N261 Zn6B I61B 104.9(8) . .
N221 Zn6B I61B 104.0(8) 3 .
C103 C102 N101 126(2) . .
C103 C102 H102 117.2 . .
N101 C102 H102 117.2 . .
C104 C103 C102 119(2) . .
C104 C103 H103 120.4 . .
C102 C103 H103 120.3 . .
C103 C104 C105 119(2) . .
C103 C104 C131 120.2(19) . .
C105 C104 C131 120.6(18) . .
C104 C105 C106 116(2) . .
C104 C105 H105 121.8 . .
C106 C105 H105 121.8 . .
N101 C106 C105 126(2) . .
N101 C106 H106 117.2 . .
C105 C106 H106 117.2 . .
N111 C112 C113 124.6(19) . .
N111 C112 H112 117.7 . .
C113 C112 H112 117.7 . .
C114 C113 C112 118.1(17) . .
C114 C113 H113 120.9 . .
C112 C113 H113 120.9 . .
C113 C114 C115 117(2) . .
C113 C114 C133 120.5(16) . .
C115 C114 C133 123(2) . .
C116 C115 C114 117(3) . .
C116 C115 H115 121.3 . .
C114 C115 H115 121.3 . .
N111 C116 C115 127(3) . .
N111 C116 H116 116.6 . .
C115 C116 H116 116.6 . .
N121 C122 C123 123.8(18) . .
N121 C122 H122 118.1 . .
C123 C122 H122 118.1 . .
C124 C123 C122 119.3(19) . .
C124 C123 H123 120.3 . .
C122 C123 H123 120.3 . .
C123 C124 C125 117.5(15) . .
C123 C124 C135 121.5(15) . .
C125 C124 C135 120.6(13) . .
C126 C125 C124 120.8(15) . .
C126 C125 H125 119.6 . .
C124 C125 H125 119.6 . .
C125 C126 N121 121.9(16) . .
C125 C126 H126 119.0 . .
N121 C126 H126 119.0 . .
N132 C131 N136 128.1(18) . .
N132 C131 C104 113.7(15) . .
N136 C131 C104 118.2(16) . .
N134 C133 N132 124.0(18) . .
N134 C133 C114 119.3(17) . .
N132 C133 C114 115.9(16) . .
N136 C135 N134 125.6(15) . .
N136 C135 C124 116.7(15) . .
N134 C135 C124 117.4(14) . .
C143 C142 N141 120.7(15) . .
C143 C142 H142 119.7 . .
N141 C142 H142 119.7 . .
C142 C143 C144 124.3(15) . .
C142 C143 H143 117.8 . .
C144 C143 H143 117.8 . .
C145 C144 C143 114.4(16) . .
C145 C144 C171 122.1(17) . .
C143 C144 C171 123.5(14) . .
C146 C145 C144 121(2) . .
C146 C145 H145 119.5 . .
C144 C145 H145 119.5 . .
C145 C146 N141 123.0(18) . .
C145 C146 H146 118.5 . .
N141 C146 H146 118.5 . .
N151 C152 C153 124.4(17) . .
N151 C152 H152 117.8 . .
C153 C152 H152 117.8 . .
C152 C153 C154 119.3(16) . .
C152 C153 H153 120.4 . .
C154 C153 H153 120.4 . .
C155 C154 C153 114.3(18) . .
C155 C154 C173 121.8(18) . .
C153 C154 C173 123.8(15) . .
C156 C155 C154 122(2) . .
C156 C155 H155 118.9 . .
C154 C155 H155 118.9 . .
C155 C156 N151 125(2) . .
C155 C156 H156 117.5 . .
N151 C156 H156 117.5 . .
N161 C162 C163 123.5(19) . .
N161 C162 H162 118.3 . .
C163 C162 H162 118.3 . .
C162 C163 C164 120.0(19) . .
C162 C163 H163 120.0 . .
C164 C163 H163 120.0 . .
C163 C164 C165 118.4(17) . .
C163 C164 C175 121.7(17) . .
C165 C164 C175 119.3(16) . .
C166 C165 C164 120.3(18) . .
C166 C165 H165 119.8 . .
C164 C165 H165 119.8 . .
N161 C166 C165 117.8(18) . .
N161 C166 H166 121.1 . .
C165 C166 H166 121.1 . .
N172 C171 N176 124.4(14) . .
N172 C171 C144 116.3(14) . .
N176 C171 C144 119.1(14) . .
N174 C173 N172 125.4(15) . .
N174 C173 C154 117.0(17) . .
N172 C173 C154 117.3(14) . .
N176 C175 N174 126.6(14) . .
N176 C175 C164 118.5(15) . .
N174 C175 C164 115.0(16) . .
N201 C202 C203 122(2) . .
N201 C202 H202 119.0 . .
C203 C202 H202 119.0 . .
C204 C203 C202 117(2) . .
C204 C203 H203 121.3 . .
C202 C203 H203 121.3 . .
C205 C204 C203 118.4(18) . .
C205 C204 C231 123.9(16) . .
C203 C204 C231 117.7(18) . .
C204 C205 C206 118.7(18) . .
C204 C205 H205 120.6 . .
C206 C205 H205 120.6 . .
N201 C206 C205 121.9(18) . .
N201 C206 H206 119.0 . .
C205 C206 H206 119.0 . .
N211 C212 C213 122(2) . .
N211 C212 H212 119.1 . .
C213 C212 H212 119.1 . .
C214 C213 C212 123(2) . .
C214 C213 H213 118.3 . .
C212 C213 H213 118.3 . .
C213 C214 C215 115.5(18) . .
C213 C214 C233 124.2(18) . .
C215 C214 C233 120.2(17) . .
C214 C215 C216 115.3(19) . .
C214 C215 H215 122.3 . .
C216 C215 H215 122.3 . .
N211 C216 C215 124.5(18) . .
N211 C216 H216 117.8 . .
C215 C216 H216 117.8 . .
C223 C222 N221 120.2(15) . .
C223 C222 H222 119.9 . .
N221 C222 H222 119.9 . .
C222 C223 C224 122.2(15) . .
C222 C223 H223 118.9 . .
C224 C223 H223 118.9 . .
C225 C224 C223 118.3(15) . .
C225 C224 C235 118.0(15) . .
C223 C224 C235 123.2(14) . .
C224 C225 C226 117.7(17) . .
C224 C225 H225 121.2 . .
C226 C225 H225 121.2 . .
N221 C226 C225 123.3(18) . .
N221 C226 H226 118.4 . .
C225 C226 H226 118.4 . .
N232 C231 N236 124.6(14) . .
N232 C231 C204 119.0(14) . .
N236 C231 C204 116.5(14) . .
N232 C233 N234 120.6(14) . .
N232 C233 C214 120.1(15) . .
N234 C233 C214 119.2(16) . .
N234 C235 N236 127.6(13) . .
N234 C235 C224 114.6(13) . .
N236 C235 C224 117.8(13) . .
N241 C242 C243 121.9(14) . .
N241 C242 H242 119.0 . .
C243 C242 H242 119.0 . .
C244 C243 C242 118.4(14) . .
C244 C243 H243 120.8 . .
C242 C243 H243 120.8 . .
C245 C244 C243 118.2(15) . .
C245 C244 C271 119.8(14) . .
C243 C244 C271 122.0(14) . .
C244 C245 C246 117.2(17) . .
C244 C245 H245 121.4 . .
C246 C245 H245 121.4 . .
N241 C246 C245 126.6(18) . .
N241 C246 H246 116.7 . .
C245 C246 H246 116.7 . .
N251 C252 C253 123.5(15) . .
N251 C252 H252 118.2 . .
C253 C252 H252 118.2 . .
C254 C253 C252 116.7(15) . .
C254 C253 H253 121.6 . .
C252 C253 H253 121.6 . .
C255 C254 C253 119.1(13) . .
C255 C254 C273 122.9(12) . .
C253 C254 C273 117.9(13) . .
C254 C255 C256 120.2(13) . .
C254 C255 H255 119.9 . .
C256 C255 H255 119.9 . .
N251 C256 C255 121.6(13) . .
N251 C256 H256 119.2 . .
C255 C256 H256 119.2 . .
N261 C262 C263 124.6(17) . .
N261 C262 H262 117.7 . .
C263 C262 H262 117.7 . .
C264 C263 C262 117.3(15) . .
C264 C263 H263 121.3 . .
C262 C263 H263 121.3 . .
C263 C264 C265 118.9(14) . .
C263 C264 C275 119.6(13) . .
C265 C264 C275 121.4(14) . .
C266 C265 C264 116.8(16) . .
C266 C265 H265 121.6 . .
C264 C265 H265 121.6 . .
N261 C266 C265 124.0(16) . .
N261 C266 H266 118.0 . .
C265 C266 H266 118.0 . .
N272 C271 N276 125.0(13) . .
N272 C271 C244 115.1(12) . .
N276 C271 C244 119.8(12) . .
N274 C273 N272 124.9(13) . .
N274 C273 C254 119.1(12) . .
N272 C273 C254 115.9(11) . .
N276 C275 N274 127.4(13) . .
N276 C275 C264 117.5(12) . .
N274 C275 C264 115.1(12) . .
C106 N101 C102 113(2) . .
C106 N101 Zn1 120.9(17) . .
C102 N101 Zn1 125.8(15) . .
C116 N111 C112 114.7(19) . .
C116 N111 Zn2 119.4(15) . .
C112 N111 Zn2 125.9(15) . .
C122 N121 C126 116.5(15) . .
C122 N121 Zn5 119.3(11) . 3_546
C126 N121 Zn5 124.0(12) . 3_546
C131 N132 C133 112.6(16) . .
C135 N134 C133 115.0(15) . .
C131 N136 C135 114.6(16) . .
C142 N141 C146 116.5(14) . .
C142 N141 Zn2 122.2(11) . .
C146 N141 Zn2 120.8(11) . .
C152 N151 C156 114.6(18) . .
C152 N151 Zn3B 124.9(14) . .
C156 N151 Zn3B 120.5(16) . .
C152 N151 Zn3A 124.2(12) . .
C156 N151 Zn3A 120.3(15) . .
C162 N161 C166 119.7(16) . .
C162 N161 Zn1 126.8(13) . 3_455
C166 N161 Zn1 113.4(12) . 3_455
C171 N172 C173 113.9(13) . .
C173 N174 C175 115.2(15) . .
C175 N176 C171 113.7(14) . .
C202 N201 C206 120.5(17) . .
C202 N201 Zn3B 114.7(17) . .
C206 N201 Zn3B 124.3(16) . .
C202 N201 Zn3A 122.5(16) . .
C206 N201 Zn3A 116.9(15) . .
C216 N211 C212 119.0(19) . .
C216 N211 Zn4A 112.6(15) . .
C212 N211 Zn4A 128.2(17) . .
C216 N211 Zn4B 123.2(14) . .
C212 N211 Zn4B 117.6(17) . .
C226 N221 C222 118.0(14) . .
C226 N221 Zn6A 119.7(12) . 3_445
C222 N221 Zn6A 122.2(12) . 3_445
C226 N221 Zn6B 117.6(12) . 3_445
C222 N221 Zn6B 124.3(12) . 3_445
C231 N232 C233 116.4(13) . .
C235 N234 C233 116.1(14) . .
C235 N236 C231 113.7(13) . .
C242 N241 C246 117.1(14) . .
C242 N241 Zn4B 123.1(12) . .
C246 N241 Zn4B 119.7(12) . .
C242 N241 Zn4A 109.3(14) . .
C246 N241 Zn4A 133.4(15) . .
C252 N251 C256 118.6(12) . .
C252 N251 Zn5 117.0(10) . .
C256 N251 Zn5 123.7(10) . .
C266 N261 C262 118.3(15) . .
C266 N261 Zn6A 115.4(13) . .
C262 N261 Zn6A 126.2(13) . .
C266 N261 Zn6B 125.1(13) . .
C262 N261 Zn6B 116.3(13) . .
C271 N272 C273 114.7(12) . .
C273 N274 C275 113.9(12) . .
C275 N276 C271 114.0(12) . .
N5A C1A N2A 113(3) . .
N5A C1A C10A 125(3) . .
N2A C1A C10A 121(3) . .
C1A N2A C3A 107(2) . .
C1A N2A C19A 126(3) . .
C3A N2A C19A 126(3) . .
C1A N5A C4A 105(3) . .
C9A C3A C4A 128(4) . .
C9A C3A N2A 132(3) . .
C4A C3A N2A 100(3) . .
C6A C4A N5A 128(3) . .
C6A C4A C3A 116(4) . .
N5A C4A C3A 115(3) . .
C4A C6A C7A 118(4) . .
C4A C6A H6A 121.2 . .
C7A C6A H6A 121.2 . .
C6A C7A C8A 129(4) . .
C6A C7A H7A 115.6 . .
C8A C7A H7A 115.6 . .
C7A C8A C9A 110(4) . .
C7A C8A H8A 124.8 . .
C9A C8A H8A 124.8 . .
C3A C9A C8A 119(4) . .
C3A C9A H9A 120.5 . .
C8A C9A H9A 120.5 . .
N14A C10A C1A 122(3) . .
N14A C10A N11A 120(3) . .
C1A C10A N11A 118(3) . .
C24A N11A C12A 132(3) . .
C24A N11A C10A 129(4) . .
C12A N11A C10A 98(3) . .
C10A N14A C13A 99(3) . .
C13A C12A C18A 120.0 . .
C13A C12A N11A 109(3) . .
C18A C12A N11A 131(3) . .
C12A C13A C15A 120.0 . .
C12A C13A N14A 114(3) . .
C15A C13A N14A 126(3) . .
C13A C15A C16A 120.0 . .
C13A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A H16A 120.0 . .
C15A C16A H16A 120.0 . .
C18A C17A C16A 120.0 . .
C18A C17A H17A 120.0 . .
C16A C17A H17A 120.0 . .
C17A C18A C12A 120.0 . .
C17A C18A H18A 120.0 . .
C12A C18A H18A 120.0 . .
N2A C19A C20A 111(3) . .
N2A C19A H19A 109.4 . .
C20A C19A H19A 109.4 . .
N2A C19A H19B 109.4 . .
C20A C19A H19B 109.4 . .
H19A C19A H19B 108.0 . .
C21A C20A C19A 114(3) . .
C21A C20A H20A 108.9 . .
C19A C20A H20A 108.9 . .
C21A C20A H20B 108.9 . .
C19A C20A H20B 108.9 . .
H20A C20A H20B 107.7 . .
C20A C21A C22A 129(4) . .
C20A C21A H21A 115.7 . .
C22A C21A H21A 115.7 . .
C23A C22A C21A 124(4) . .
C23A C22A H22A 117.9 . .
C21A C22A H22A 117.9 . .
C22A C23A C24A 114(4) . .
C22A C23A H23A 108.8 . .
C24A C23A H23A 108.8 . .
C22A C23A H23B 108.8 . .
C24A C23A H23B 108.8 . .
H23A C23A H23B 107.7 . .
N11A C24A C23A 111(4) . .
N11A C24A H24A 109.4 . .
C23A C24A H24A 109.4 . .
N11A C24A H24B 109.4 . .
C23A C24A H24B 109.4 . .
H24A C24A H24B 108.0 . .
C45A C40A C41A 110(4) . .
C45A C40A H40A 109.6 . .
C41A C40A H40A 109.6 . .
C45A C40A H40B 109.6 . .
C41A C40A H40B 109.6 . .
H40A C40A H40B 108.1 . .
C42A C41A C40A 107(4) . .
C42A C41A H41A 110.3 . .
C40A C41A H41A 110.3 . .
C42A C41A H41B 110.3 . .
C40A C41A H41B 110.3 . .
H41A C41A H41B 108.6 . .
C41A C42A C43A 109(4) . .
C41A C42A H42A 109.9 . .
C43A C42A H42A 109.9 . .
C41A C42A H42B 109.9 . .
C43A C42A H42B 109.9 . .
H42A C42A H42B 108.3 . .
C44A C43A C42A 114(4) . .
C44A C43A H43A 108.6 . .
C42A C43A H43A 108.6 . .
C44A C43A H43B 108.6 . .
C42A C43A H43B 108.6 . .
H43A C43A H43B 107.6 . .
C45A C44A C43A 112(4) . .
C45A C44A H44A 109.2 . .
C43A C44A H44A 109.2 . .
C45A C44A H44B 109.2 . .
C43A C44A H44B 109.2 . .
H44A C44A H44B 107.9 . .
C44A C45A C40A 111(4) . .
C44A C45A H45A 109.5 . .
C40A C45A H45A 109.5 . .
C44A C45A H45B 109.5 . .
C40A C45A H45B 109.5 . .
H45A C45A H45B 108.1 . .
C45D C40D C41D 106(3) . .
C45D C40D H40C 110.5 . .
C41D C40D H40C 110.5 . .
C45D C40D H40D 110.5 . .
C41D C40D H40D 110.5 . .
H40C C40D H40D 108.7 . .
C40D C41D C42D 105(4) . .
C40D C41D H41C 110.7 . .
C42D C41D H41C 110.7 . .
C40D C41D H41D 110.7 . .
C42D C41D H41D 110.7 . .
H41C C41D H41D 108.8 . .
C43D C42D C41D 103(3) . .
C43D C42D H42C 111.2 . .
C41D C42D H42C 111.2 . .
C43D C42D H42D 111.2 . .
C41D C42D H42D 111.2 . .
H42C C42D H42D 109.1 . .
C42D C43D C44D 108(3) . .
C42D C43D H43C 110.1 . .
C44D C43D H43C 110.1 . .
C42D C43D H43D 110.1 . .
C44D C43D H43D 110.1 . .
H43C C43D H43D 108.4 . .
C43D C44D C45D 110(3) . .
C43D C44D H44C 109.6 . .
C45D C44D H44C 109.6 . .
C43D C44D H44D 109.6 . .
C45D C44D H44D 109.6 . .
H44C C44D H44D 108.2 . .
C40D C45D C44D 107(3) . .
C40D C45D H45C 110.3 . .
C44D C45D H45C 110.3 . .
C40D C45D H45D 110.3 . .
C44D C45D H45D 110.3 . .
H45C C45D H45D 108.6 . .
C41F C40F C45F 107(3) . .
C41F C40F H40E 110.3 . .
C45F C40F H40E 110.3 . .
C41F C40F H40F 110.3 . .
C45F C40F H40F 110.3 . .
H40E C40F H40F 108.6 . .
C42F C41F C40F 107(4) . .
C42F C41F H41E 110.3 . .
C40F C41F H41E 110.3 . .
C42F C41F H41F 110.3 . .
C40F C41F H41F 110.3 . .
H41E C41F H41F 108.5 . .
C41F C42F C43F 107(3) . .
C41F C42F H42E 110.3 . .
C43F C42F H42E 110.3 . .
C41F C42F H42F 110.3 . .
C43F C42F H42F 110.3 . .
H42E C42F H42F 108.6 . .
C42F C43F C44F 107(3) . .
C42F C43F H43E 110.2 . .
C44F C43F H43E 110.2 . .
C42F C43F H43F 110.2 . .
C44F C43F H43F 110.2 . .
H43E C43F H43F 108.5 . .
C45F C44F C43F 112(4) . .
C45F C44F H44E 109.1 . .
C43F C44F H44E 109.1 . .
C45F C44F H44F 109.1 . .
C43F C44F H44F 109.1 . .
H44E C44F H44F 107.9 . .
C44F C45F C40F 109(3) . .
C44F C45F H45E 109.8 . .
C40F C45F H45E 109.8 . .
C44F C45F H45F 109.8 . .
C40F C45F H45F 109.8 . .
H45E C45F H45F 108.3 . .
N5B C1B C10B 135(7) . .
N5B C1B N2B 113(7) . .
C10B C1B N2B 112(4) . .
C1B N2B C3B 100(4) . .
C1B N2B C19B 129(6) . .
C3B N2B C19B 129(5) . .
C1B N5B C4B 112(7) . .
C4B C3B C9B 120.0 . .
C4B C3B N2B 107(4) . .
C9B C3B N2B 133(4) . .
N5B C4B C6B 133(4) . .
N5B C4B C3B 107(4) . .
C6B C4B C3B 120.0 . .
C4B C6B C7B 120.0 . .
C4B C6B H6B 120.0 . .
C7B C6B H6B 120.0 . .
C8B C7B C6B 120.0 . .
C8B C7B H7B 120.0 . .
C6B C7B H7B 120.0 . .
C7B C8B C9B 120.0 . .
C7B C8B H8B 120.0 . .
C9B C8B H8B 120.0 . .
C8B C9B C3B 120.0 . .
C8B C9B H9B 120.0 . .
C3B C9B H9B 120.0 . .
N14B C10B N11B 115(7) . .
N14B C10B C1B 124(6) . .
N11B C10B C1B 121(5) . .
C10B N11B C24B 136(7) . .
C10B N11B C12B 107(4) . .
C24B N11B C12B 116(5) . .
C10B N14B C13B 105(5) . .
C13B C12B C18B 120.0 . .
C13B C12B N11B 100(3) . .
C18B C12B N11B 140(3) . .
C15B C13B C12B 120.0 . .
C15B C13B N14B 127(3) . .
C12B C13B N14B 113(3) . .
C13B C15B C16B 120.0 . .
C13B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C17B C16B C15B 120.0 . .
C17B C16B H16B 120.0 . .
C15B C16B H16B 120.0 . .
C16B C17B C18B 120.0 . .
C16B C17B H17B 120.0 . .
C18B C17B H17B 120.0 . .
C17B C18B C12B 120.0 . .
C17B C18B H18B 120.0 . .
C12B C18B H18B 120.0 . .
C20B C19B N2B 111(4) . .
C20B C19B H19C 109.5 . .
N2B C19B H19C 109.5 . .
C20B C19B H19D 109.5 . .
N2B C19B H19D 109.5 . .
H19C C19B H19D 108.1 . .
C21B C20B C19B 112(6) . .
C21B C20B H20C 109.3 . .
C19B C20B H20C 109.3 . .
C21B C20B H20D 109.3 . .
C19B C20B H20D 109.3 . .
H20C C20B H20D 108.0 . .
C22B C21B C20B 153(10) . .
C22B C21B H21B 103.5 . .
C20B C21B H21B 103.5 . .
C21B C22B C23B 164(8) . .
C21B C22B H22B 97.8 . .
C23B C22B H22B 97.8 . .
C24B C23B C22B 115(7) . .
C24B C23B H23C 108.4 . .
C22B C23B H23C 108.4 . .
C24B C23B H23D 108.4 . .
C22B C23B H23D 108.4 . .
H23C C23B H23D 107.5 . .
N11B C24B C23B 111(6) . .
N11B C24B H24C 109.5 . .
C23B C24B H24C 109.5 . .
N11B C24B H24D 109.5 . .
C23B C24B H24D 109.5 . .
H24C C24B H24D 108.1 . .
C45B C40B C41B 111(4) . .
C45B C40B H40G 109.5 . .
C41B C40B H40G 109.5 . .
C45B C40B H40H 109.5 . .
C41B C40B H40H 109.5 . .
H40G C40B H40H 108.0 . .
C42B C41B C40B 110(3) . .
C42B C41B H41G 109.6 . .
C40B C41B H41G 109.6 . .
C42B C41B H41H 109.6 . .
C40B C41B H41H 109.6 . .
H41G C41B H41H 108.1 . .
C41B C42B C43B 103(3) . .
C41B C42B H42G 111.1 . .
C43B C42B H42G 111.1 . .
C41B C42B H42H 111.1 . .
C43B C42B H42H 111.1 . .
H42G C42B H42H 109.1 . .
C44B C43B C42B 106(4) . .
C44B C43B H43G 110.5 . .
C42B C43B H43G 110.5 . .
C44B C43B H43H 110.5 . .
C42B C43B H43H 110.5 . .
H43G C43B H43H 108.7 . .
C45B C44B C43B 108(3) . .
C45B C44B H44G 110.0 . .
C43B C44B H44G 110.0 . .
C45B C44B H44H 110.0 . .
C43B C44B H44H 110.0 . .
H44G C44B H44H 108.4 . .
C40B C45B C44B 107(3) . .
C40B C45B H45G 110.3 . .
C44B C45B H45G 110.3 . .
C40B C45B H45H 110.3 . .
C44B C45B H45H 110.3 . .
H45G C45B H45H 108.5 . .
C41I C40I C41I 115(3) 2 .
C41I C40I H40I 108.5 2 .
C41I C40I H40I 108.5 . .
C41I C40I H40J 108.5 2 .
C41I C40I H40J 108.5 . .
H40I C40I H40J 107.5 . .
C42I C41I C40I 115(2) . .
C42I C41I H41I 108.4 . .
C40I C41I H41I 108.4 . .
C42I C41I H41J 108.4 . .
C40I C41I H41J 108.4 . .
H41I C41I H41J 107.5 . .
C43I C42I C41I 115(2) . .
C43I C42I H42I 108.6 . .
C41I C42I H42I 108.6 . .
C43I C42I H42J 108.6 . .
C41I C42I H42J 108.6 . .
H42I C42I H42J 107.6 . .
C42I C43I C42I 117(3) . 2
C42I C43I H43I 108.0 . .
C42I C43I H43I 108.0 2 .
C42I C43I H43J 108.0 . .
C42I C43I H43J 108.0 2 .
H43I C43I H43J 107.3 . .
C41K C40K C45K 119(3) . .
C41K C40K H40K 107.6 . .
C45K C40K H40K 107.6 . .
C41K C40K H40L 107.6 . .
C45K C40K H40L 107.6 . .
H40K C40K H40L 107.1 . .
C40K C41K C42K 111(3) . .
C40K C41K H41K 109.3 . .
C42K C41K H41K 109.3 . .
C40K C41K H41L 109.3 . .
C42K C41K H41L 109.3 . .
H41K C41K H41L 108.0 . .
C43K C42K C41K 108(3) . .
C43K C42K H42K 110.1 . .
C41K C42K H42K 110.1 . .
C43K C42K H42L 110.1 . .
C41K C42K H42L 110.1 . .
H42K C42K H42L 108.4 . .
C42K C43K C44K 128(3) . .
C42K C43K H43K 105.2 . .
C44K C43K H43K 105.2 . .
C42K C43K H43L 105.2 . .
C44K C43K H43L 105.2 . .
H43K C43K H43L 105.9 . .
C43K C44K C45K 100(3) . .
C43K C44K H44K 111.9 . .
C45K C44K H44K 111.9 . .
C43K C44K H44L 111.9 . .
C45K C44K H44L 111.9 . .
H44K C44K H44L 109.6 . .
C40K C45K C44K 113(3) . .
C40K C45K H45K 108.9 . .
C44K C45K H45K 108.9 . .
C40K C45K H45L 108.9 . .
C44K C45K H45L 108.9 . .
H45K C45K H45L 107.8 . .
C41H C40H C45H 111(3) . .
C41H C40H H40M 109.3 . .
C45H C40H H40M 109.3 . .
C41H C40H H40N 109.3 . .
C45H C40H H40N 109.3 . .
H40M C40H H40N 108.0 . .
C40H C41H C42H 113(3) . .
C40H C41H H41M 108.9 . .
C42H C41H H41M 108.9 . .
C40H C41H H41N 108.9 . .
C42H C41H H41N 108.9 . .
H41M C41H H41N 107.7 . .
C43H C42H C41H 105(3) . .
C43H C42H H42M 110.7 . .
C41H C42H H42M 110.7 . .
C43H C42H H42N 110.7 . .
C41H C42H H42N 110.7 . .
H42M C42H H42N 108.8 . .
C44H C43H C42H 117(3) . .
C44H C43H H43M 108.0 . .
C42H C43H H43M 108.0 . .
C44H C43H H43N 108.0 . .
C42H C43H H43N 108.0 . .
H43M C43H H43N 107.2 . .
C43H C44H C45H 108(3) . .
C43H C44H H44M 110.1 . .
C45H C44H H44M 110.1 . .
C43H C44H H44N 110.1 . .
C45H C44H H44N 110.1 . .
H44M C44H H44N 108.5 . .
C44H C45H C40H 105(3) . .
C44H C45H H45M 110.7 . .
C40H C45H H45M 110.7 . .
C44H C45H H45N 110.7 . .
C40H C45H H45N 110.7 . .
H45M C45H H45N 108.8 . .
C45E C40E C41E 106(3) . .
C45E C40E H40U 110.5 . .
C41E C40E H40U 110.5 . .
C45E C40E H40V 110.5 . .
C41E C40E H40V 110.5 . .
H40U C40E H40V 108.7 . .
C42E C41E C40E 106(3) . .
C42E C41E H41U 110.5 . .
C40E C41E H41U 110.5 . .
C42E C41E H41V 110.5 . .
C40E C41E H41V 110.5 . .
H41U C41E H41V 108.7 . .
C41E C42E C43E 109(4) . .
C41E C42E H42U 109.9 . .
C43E C42E H42U 109.9 . .
C41E C42E H42V 109.9 . .
C43E C42E H42V 109.9 . .
H42U C42E H42V 108.3 . .
C42E C43E C44E 106(3) . .
C42E C43E H43U 110.5 . .
C44E C43E H43U 110.5 . .
C42E C43E H43V 110.5 . .
C44E C43E H43V 110.5 . .
H43U C43E H43V 108.7 . .
C45E C44E C43E 106(3) . .
C45E C44E H44U 110.5 . .
C43E C44E H44U 110.5 . .
C45E C44E H44V 110.5 . .
C43E C44E H44V 110.5 . .
H44U C44E H44V 108.7 . .
C40E C45E C44E 110(3) . .
C40E C45E H45U 109.7 . .
C44E C45E H45U 109.7 . .
C40E C45E H45V 109.7 . .
C44E C45E H45V 109.7 . .
H45U C45E H45V 108.2 . .
C45G C40G C41G 105(3) . .
C45G C40G H40O 110.8 . .
C41G C40G H40O 110.8 . .
C45G C40G H40P 110.8 . .
C41G C40G H40P 110.8 . .
H40O C40G H40P 108.9 . .
C42G C41G C40G 105(4) . .
C42G C41G H41O 110.7 . .
C40G C41G H41O 110.7 . .
C42G C41G H41P 110.7 . .
C40G C41G H41P 110.7 . .
H41O C41G H41P 108.8 . .
C43G C42G C41G 109(3) . .
C43G C42G H42O 109.8 . .
C41G C42G H42O 109.8 . .
C43G C42G H42P 109.8 . .
C41G C42G H42P 109.8 . .
H42O C42G H42P 108.3 . .
C44G C43G C42G 115(3) . .
C44G C43G H43O 108.6 . .
C42G C43G H43O 108.6 . .
C44G C43G H43P 108.6 . .
C42G C43G H43P 108.6 . .
H43O C43G H43P 107.6 . .
C43G C44G C45G 118(4) . .
C43G C44G H44O 107.9 . .
C45G C44G H44O 107.9 . .
C43G C44G H44P 107.9 . .
C45G C44G H44P 107.9 . .
H44O C44G H44P 107.2 . .
C44G C45G C40G 111(3) . .
C44G C45G H45O 109.4 . .
C40G C45G H45O 109.4 . .
C44G C45G H45P 109.4 . .
C40G C45G H45P 109.4 . .
H45O C45G H45P 108.0 . .
C45J C40J C41J 112(3) . .
C45J C40J H40Q 109.2 . .
C41J C40J H40Q 109.2 . .
C45J C40J H40R 109.2 . .
C41J C40J H40R 109.2 . .
H40Q C40J H40R 107.9 . .
C40J C41J C42J 105(3) . .
C40J C41J H41Q 110.7 . .
C42J C41J H41Q 110.7 . .
C40J C41J H41R 110.7 . .
C42J C41J H41R 110.7 . .
H41Q C41J H41R 108.8 . .
C41J C42J C43J 103(3) . .
C41J C42J H42Q 111.2 . .
C43J C42J H42Q 111.2 . .
C41J C42J H42R 111.2 . .
C43J C42J H42R 111.2 . .
H42Q C42J H42R 109.2 . .
C44J C43J C42J 110(3) . .
C44J C43J H43Q 109.7 . .
C42J C43J H43Q 109.7 . .
C44J C43J H43R 109.7 . .
C42J C43J H43R 109.7 . .
H43Q C43J H43R 108.2 . .
C43J C44J C45J 112(3) . .
C43J C44J H44Q 109.2 . .
C45J C44J H44Q 109.2 . .
C43J C44J H44R 109.2 . .
C45J C44J H44R 109.2 . .
H44Q C44J H44R 107.9 . .
C40J C45J C44J 111(3) . .
C40J C45J H45Q 109.5 . .
C44J C45J H45Q 109.5 . .
C40J C45J H45R 109.5 . .
C44J C45J H45R 109.5 . .
H45Q C45J H45R 108.1 . .
C45C C40C C41C 120(3) . .
C45C C40C H40S 107.2 . .
C41C C40C H40S 107.2 . .
C45C C40C H40T 107.2 . .
C41C C40C H40T 107.2 . .
H40S C40C H40T 106.8 . .
C40C C41C C42C 113(3) . .
C40C C41C H41S 109.1 . .
C42C C41C H41S 109.1 . .
C40C C41C H41T 109.1 . .
C42C C41C H41T 109.1 . .
H41S C41C H41T 107.8 . .
C43C C42C C41C 117(4) . .
C43C C42C H42S 108.2 . .
C41C C42C H42S 108.2 . .
C43C C42C H42T 108.2 . .
C41C C42C H42T 108.2 . .
H42S C42C H42T 107.3 . .
C44C C43C C42C 117(3) . .
C44C C43C H43S 108.0 . .
C42C C43C H43S 108.0 . .
C44C C43C H43T 108.0 . .
C42C C43C H43T 108.0 . .
H43S C43C H43T 107.3 . .
C43C C44C C45C 117(3) . .
C43C C44C H44S 107.9 . .
C45C C44C H44S 107.9 . .
C43C C44C H44T 107.9 . .
C45C C44C H44T 107.9 . .
H44S C44C H44T 107.2 . .
C40C C45C C44C 120(3) . .
C40C C45C H45S 107.3 . .
C44C C45C H45S 107.3 . .
C40C C45C H45T 107.3 . .
C44C C45C H45T 107.3 . .
H45S C45C H45T 106.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.063(17) .
Zn1 N161 2.099(15) 3_545
Zn1 I11A 2.313(18) .
Zn1 I12B 2.467(8) .
Zn1 I11B 2.534(4) .
Zn1 I12A 2.590(7) .
Zn2 N141 2.060(13) .
Zn2 N111 2.059(17) .
Zn2 I22B 2.48(2) .
Zn2 I21A 2.489(5) .
Zn2 I22A 2.527(4) .
Zn2 I21B 2.59(2) .
Zn5 N121 2.063(14) 3_454
Zn5 N251 2.090(12) .
Zn5 I51B 2.350(13) .
Zn5 I52A 2.502(5) .
Zn5 I52B 2.533(9) .
Zn5 I51A 2.672(10) .
Zn3A N201 2.175(18) .
Zn3A N151 2.184(17) .
Zn3A I32A 2.471(13) .
Zn3A I31A 2.491(14) .
Zn4A N241 2.08(2) .
Zn4A N211 2.09(2) .
Zn4A I41A 2.48(2) .
Zn4A I42A 2.57(2) .
Zn6A N221 1.963(16) 3
Zn6A N261 2.027(14) .
Zn6A I61A 2.431(15) .
Zn6A I62A 2.667(17) .
Zn3B N151 1.88(2) .
Zn3B N201 2.09(2) .
Zn3B I31B 2.570(17) .
Zn3B I32B 2.62(3) .
Zn4B N241 2.051(16) .
Zn4B N211 2.101(18) .
Zn4B I41B 2.522(7) .
Zn4B I42B 2.530(7) .
Zn6B I62B 2.10(3) .
Zn6B N261 2.18(2) .
Zn6B N221 2.263(19) 3
Zn6B I61B 2.68(2) .
C102 C103 1.33(3) .
C102 N101 1.35(3) .
C102 H102 0.9500 .
C103 C104 1.31(3) .
C103 H103 0.9500 .
C104 C105 1.35(3) .
C104 C131 1.53(3) .
C105 C106 1.41(3) .
C105 H105 0.9500 .
C106 N101 1.25(3) .
C106 H106 0.9500 .
C112 N111 1.27(2) .
C112 C113 1.43(2) .
C112 H112 0.9500 .
C113 C114 1.30(3) .
C113 H113 0.9500 .
C114 C115 1.40(3) .
C114 C133 1.47(3) .
C115 C116 1.33(4) .
C115 H115 0.9500 .
C116 N111 1.27(3) .
C116 H116 0.9500 .
C122 N121 1.36(3) .
C122 C123 1.39(3) .
C122 H122 0.9500 .
C123 C124 1.34(2) .
C123 H123 0.9500 .
C124 C125 1.42(2) .
C124 C135 1.50(2) .
C125 C126 1.36(2) .
C125 H125 0.9500 .
C126 N121 1.36(2) .
C126 H126 0.9500 .
C131 N132 1.29(2) .
C131 N136 1.31(2) .
C133 N134 1.32(2) .
C133 N132 1.38(2) .
C135 N136 1.31(2) .
C135 N134 1.32(2) .
C142 C143 1.30(2) .
C142 N141 1.35(2) .
C142 H142 0.9500 .
C143 C144 1.40(2) .
C143 H143 0.9500 .
C144 C145 1.38(2) .
C144 C171 1.45(2) .
C145 C146 1.32(3) .
C145 H145 0.9500 .
C146 N141 1.38(3) .
C146 H146 0.9500 .
C152 N151 1.31(2) .
C152 C153 1.35(2) .
C152 H152 0.9500 .
C153 C154 1.43(2) .
C153 H153 0.9500 .
C154 C155 1.36(3) .
C154 C173 1.45(2) .
C155 C156 1.28(4) .
C155 H155 0.9500 .
C156 N151 1.37(3) .
C156 H156 0.9500 .
C162 N161 1.32(2) .
C162 C163 1.34(3) .
C162 H162 0.9500 .
C163 C164 1.35(2) .
C163 H163 0.9500 .
C164 C165 1.40(2) .
C164 C175 1.53(2) .
C165 C166 1.39(3) .
C165 H165 0.9500 .
C166 N161 1.38(2) .
C166 H166 0.9500 .
C171 N172 1.339(19) .
C171 N176 1.36(2) .
C173 N174 1.27(2) .
C173 N172 1.39(2) .
C175 N176 1.33(2) .
C175 N174 1.34(2) .
C202 N201 1.20(3) .
C202 C203 1.40(3) .
C202 H202 0.9500 .
C203 C204 1.37(3) .
C203 H203 0.9500 .
C204 C205 1.30(3) .
C204 C231 1.50(2) .
C205 C206 1.38(2) .
C205 H205 0.9500 .
C206 N201 1.30(3) .
C206 H206 0.9500 .
C212 N211 1.27(3) .
C212 C213 1.37(3) .
C212 H212 0.9500 .
C213 C214 1.32(3) .
C213 H213 0.9500 .
C214 C215 1.41(3) .
C214 C233 1.43(2) .
C215 C216 1.44(3) .
C215 H215 0.9500 .
C216 N211 1.26(3) .
C216 H216 0.9500 .
C222 C223 1.35(2) .
C222 N221 1.362(19) .
C222 H222 0.9500 .
C223 C224 1.38(2) .
C223 H223 0.9500 .
C224 C225 1.34(2) .
C224 C235 1.49(2) .
C225 C226 1.43(3) .
C225 H225 0.9500 .
C226 N221 1.31(3) .
C226 H226 0.9500 .
C231 N232 1.33(2) .
C231 N236 1.345(19) .
C233 N232 1.36(2) .
C233 N234 1.37(2) .
C235 N234 1.29(2) .
C235 N236 1.31(2) .
C242 N241 1.30(2) .
C242 C243 1.44(2) .
C242 H242 0.9500 .
C243 C244 1.386(19) .
C243 H243 0.9500 .
C244 C245 1.38(2) .
C244 C271 1.47(2) .
C245 C246 1.38(2) .
C245 H245 0.9500 .
C246 N241 1.31(2) .
C246 H246 0.9500 .
C252 N251 1.31(2) .
C252 C253 1.41(2) .
C252 H252 0.9500 .
C253 C254 1.39(2) .
C253 H253 0.9500 .
C254 C255 1.36(2) .
C254 C273 1.463(19) .
C255 C256 1.374(19) .
C255 H255 0.9500 .
C256 N251 1.344(18) .
C256 H256 0.9500 .
C262 N261 1.31(2) .
C262 C263 1.38(2) .
C262 H262 0.9500 .
C263 C264 1.35(2) .
C263 H263 0.9500 .
C264 C265 1.41(2) .
C264 C275 1.522(19) .
C265 C266 1.39(3) .
C265 H265 0.9500 .
C266 N261 1.27(3) .
C266 H266 0.9500 .
C271 N272 1.332(17) .
C271 N276 1.344(17) .
C273 N274 1.316(16) .
C273 N272 1.369(17) .
C275 N276 1.318(18) .
C275 N274 1.342(16) .
N121 Zn5 2.063(14) 3_546
N161 Zn1 2.099(15) 3_455
N221 Zn6A 1.964(16) 3_445
N221 Zn6B 2.263(19) 3_445
C1A N5A 1.34(4) .
C1A N2A 1.39(4) .
C1A C10A 1.42(5) .
N2A C3A 1.51(5) .
N2A C19A 1.51(4) .
N5A C4A 1.38(5) .
C3A C9A 1.24(5) .
C3A C4A 1.41(5) .
C4A C6A 1.30(6) .
C6A C7A 1.32(6) .
C6A H6A 0.9500 .
C7A C8A 1.42(3) .
C7A H7A 0.9500 .
C8A C9A 1.43(5) .
C8A H8A 0.9500 .
C9A H9A 0.9500 .
C10A N14A 1.33(5) .
C10A N11A 1.51(5) .
N11A C24A 1.29(6) .
N11A C12A 1.47(4) .
N14A C13A 1.45(4) .
C12A C13A 1.3900 .
C12A C18A 1.3900 .
C13A C15A 1.3900 .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A C17A 1.3900 .
C16A H16A 0.9500 .
C17A C18A 1.3900 .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C19A C20A 1.53(5) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.36(5) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.48(6) .
C21A H21A 0.9500 .
C22A C23A 1.48(6) .
C22A H22A 0.9500 .
C23A C24A 1.49(6) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C40A C45A 1.55(3) .
C40A C41A 1.55(3) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A C42A 1.53(3) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.54(3) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A C44A 1.52(3) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A C45A 1.52(3) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C40D C45D 1.53(3) .
C40D C41D 1.54(3) .
C40D H40C 0.9900 .
C40D H40D 0.9900 .
C41D C42D 1.56(3) .
C41D H41C 0.9900 .
C41D H41D 0.9900 .
C42D C43D 1.54(3) .
C42D H42C 0.9900 .
C42D H42D 0.9900 .
C43D C44D 1.54(3) .
C43D H43C 0.9900 .
C43D H43D 0.9900 .
C44D C45D 1.54(3) .
C44D H44C 0.9900 .
C44D H44D 0.9900 .
C45D H45C 0.9900 .
C45D H45D 0.9900 .
C40F C41F 1.55(3) .
C40F C45F 1.55(3) .
C40F H40E 0.9900 .
C40F H40F 0.9900 .
C41F C42F 1.53(3) .
C41F H41E 0.9900 .
C41F H41F 0.9900 .
C42F C43F 1.54(3) .
C42F H42E 0.9900 .
C42F H42F 0.9900 .
C43F C44F 1.54(3) .
C43F H43E 0.9900 .
C43F H43F 0.9900 .
C44F C45F 1.53(3) .
C44F H44E 0.9900 .
C44F H44F 0.9900 .
C45F H45E 0.9900 .
C45F H45F 0.9900 .
C1B N5B 1.20(7) .
C1B C10B 1.45(9) .
C1B N2B 1.46(8) .
N2B C3B 1.48(6) .
N2B C19B 1.49(3) .
N5B C4B 1.39(7) .
C3B C4B 1.3900 .
C3B C9B 1.3900 .
C4B C6B 1.3900 .
C6B C7B 1.3900 .
C6B H6B 0.9500 .
C7B C8B 1.3900 .
C7B H7B 0.9500 .
C8B C9B 1.3900 .
C8B H8B 0.9500 .
C9B H9B 0.9500 .
C10B N14B 1.30(7) .
C10B N11B 1.39(7) .
N11B C24B 1.49(3) .
N11B C12B 1.62(7) .
N14B C13B 1.54(7) .
C12B C13B 1.3900 .
C12B C18B 1.3900 .
C13B C15B 1.3900 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
C19B C20B 1.41(8) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.28(10) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.26(12) .
C21B H21B 0.9500 .
C22B C23B 1.65(13) .
C22B H22B 0.9500 .
C23B C24B 1.50(10) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C40B C45B 1.53(3) .
C40B C41B 1.56(3) .
C40B H40G 0.9900 .
C40B H40H 0.9900 .
C41B C42B 1.54(3) .
C41B H41G 0.9900 .
C41B H41H 0.9900 .
C42B C43B 1.56(3) .
C42B H42G 0.9900 .
C42B H42H 0.9900 .
C43B C44B 1.56(3) .
C43B H43G 0.9900 .
C43B H43H 0.9900 .
C44B C45B 1.53(3) .
C44B H44G 0.9900 .
C44B H44H 0.9900 .
C45B H45G 0.9900 .
C45B H45H 0.9900 .
C40I C41I 1.515(18) 2
C40I C41I 1.515(18) .
C40I H40I 0.9900 .
C40I H40J 0.9900 .
C41I C42I 1.510(19) .
C41I H41I 0.9900 .
C41I H41J 0.9900 .
C42I C43I 1.501(18) .
C42I H42I 0.9900 .
C42I H42J 0.9900 .
C43I C42I 1.501(18) 2
C43I H43I 0.9900 .
C43I H43J 0.9900 .
C40K C41K 1.53(3) .
C40K C45K 1.53(3) .
C40K H40K 0.9900 .
C40K H40L 0.9900 .
C41K C42K 1.54(3) .
C41K H41K 0.9900 .
C41K H41L 0.9900 .
C42K C43K 1.48(3) .
C42K H42K 0.9900 .
C42K H42L 0.9900 .
C43K C44K 1.54(3) .
C43K H43K 0.9900 .
C43K H43L 0.9900 .
C44K C45K 1.56(3) .
C44K H44K 0.9900 .
C44K H44L 0.9900 .
C45K H45K 0.9900 .
C45K H45L 0.9900 .
C40H C41H 1.53(3) .
C40H C45H 1.55(3) .
C40H H40M 0.9900 .
C40H H40N 0.9900 .
C41H C42H 1.57(3) .
C41H H41M 0.9900 .
C41H H41N 0.9900 .
C42H C43H 1.53(3) .
C42H H42M 0.9900 .
C42H H42N 0.9900 .
C43H C44H 1.52(3) .
C43H H43M 0.9900 .
C43H H43N 0.9900 .
C44H C45H 1.54(3) .
C44H H44M 0.9900 .
C44H H44N 0.9900 .
C45H H45M 0.9900 .
C45H H45N 0.9900 .
C40E C45E 1.53(3) .
C40E C41E 1.56(3) .
C40E H40U 0.9900 .
C40E H40V 0.9900 .
C41E C42E 1.53(3) .
C41E H41U 0.9900 .
C41E H41V 0.9900 .
C42E C43E 1.55(3) .
C42E H42U 0.9900 .
C42E H42V 0.9900 .
C43E C44E 1.55(3) .
C43E H43U 0.9900 .
C43E H43V 0.9900 .
C44E C45E 1.53(3) .
C44E H44U 0.9900 .
C44E H44V 0.9900 .
C45E H45U 0.9900 .
C45E H45V 0.9900 .
C40G C45G 1.54(3) .
C40G C41G 1.56(3) .
C40G H40O 0.9900 .
C40G H40P 0.9900 .
C41G C42G 1.56(3) .
C41G H41O 0.9900 .
C41G H41P 0.9900 .
C42G C43G 1.53(3) .
C42G H42O 0.9900 .
C42G H42P 0.9900 .
C43G C44G 1.52(3) .
C43G H43O 0.9900 .
C43G H43P 0.9900 .
C44G C45G 1.54(3) .
C44G H44O 0.9900 .
C44G H44P 0.9900 .
C45G H45O 0.9900 .
C45G H45P 0.9900 .
C40J C45J 1.53(3) .
C40J C41J 1.54(3) .
C40J H40Q 0.9900 .
C40J H40R 0.9900 .
C41J C42J 1.54(3) .
C41J H41Q 0.9900 .
C41J H41R 0.9900 .
C42J C43J 1.57(3) .
C42J H42Q 0.9900 .
C42J H42R 0.9900 .
C43J C44J 1.51(3) .
C43J H43Q 0.9900 .
C43J H43R 0.9900 .
C44J C45J 1.53(3) .
C44J H44Q 0.9900 .
C44J H44R 0.9900 .
C45J H45Q 0.9900 .
C45J H45R 0.9900 .
C40C C45C 1.49(3) .
C40C C41C 1.51(3) .
C40C H40S 0.9900 .
C40C H40T 0.9900 .
C41C C42C 1.52(3) .
C41C H41S 0.9900 .
C41C H41T 0.9900 .
C42C C43C 1.51(3) .
C42C H42S 0.9900 .
C42C H42T 0.9900 .
C43C C44C 1.51(3) .
C43C H43S 0.9900 .
C43C H43T 0.9900 .
C44C C45C 1.51(3) .
C44C H44S 0.9900 .
C44C H44T 0.9900 .
C45C H45S 0.9900 .
C45C H45T 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N101 C102 C103 C104 3(5) . .
C102 C103 C104 C105 2(4) . .
C102 C103 C104 C131 178(2) . .
C103 C104 C105 C106 0(6) . .
C131 C104 C105 C106 -176(4) . .
C104 C105 C106 N101 -9(8) . .
N111 C112 C113 C114 0(3) . .
C112 C113 C114 C115 5(4) . .
C112 C113 C114 C133 -176.5(18) . .
C113 C114 C115 C116 -12(5) . .
C133 C114 C115 C116 169(4) . .
C114 C115 C116 N111 17(8) . .
N121 C122 C123 C124 4(4) . .
C122 C123 C124 C125 -5(3) . .
C122 C123 C124 C135 -177.7(19) . .
C123 C124 C125 C126 4(3) . .
C135 C124 C125 C126 176.9(14) . .
C124 C125 C126 N121 -2(2) . .
C103 C104 C131 N132 -157(2) . .
C105 C104 C131 N132 19(3) . .
C103 C104 C131 N136 23(3) . .
C105 C104 C131 N136 -161(3) . .
C113 C114 C133 N134 -25(3) . .
C115 C114 C133 N134 154(3) . .
C113 C114 C133 N132 165(2) . .
C115 C114 C133 N132 -16(4) . .
C123 C124 C135 N136 -21(2) . .
C125 C124 C135 N136 166.6(14) . .
C123 C124 C135 N134 165.5(18) . .
C125 C124 C135 N134 -7(2) . .
N141 C142 C143 C144 0(3) . .
C142 C143 C144 C145 -2(3) . .
C142 C143 C144 C171 -179.8(16) . .
C143 C144 C145 C146 2(3) . .
C171 C144 C145 C146 179(2) . .
C144 C145 C146 N141 1(4) . .
N151 C152 C153 C154 4(3) . .
C152 C153 C154 C155 -6(4) . .
C152 C153 C154 C173 177.6(19) . .
C153 C154 C155 C156 6(5) . .
C173 C154 C155 C156 -177(4) . .
C154 C155 C156 N151 -4(7) . .
N161 C162 C163 C164 -6(4) . .
C162 C163 C164 C165 5(3) . .
C162 C163 C164 C175 175(2) . .
C163 C164 C165 C166 -2(4) . .
C175 C164 C165 C166 -173(2) . .
C164 C165 C166 N161 1(4) . .
C145 C144 C171 N172 -178.4(18) . .
C143 C144 C171 N172 -1(2) . .
C145 C144 C171 N176 7(3) . .
C143 C144 C171 N176 -175.7(16) . .
C155 C154 C173 N174 6(4) . .
C153 C154 C173 N174 -178(2) . .
C155 C154 C173 N172 -168(3) . .
C153 C154 C173 N172 8(3) . .
C163 C164 C175 N176 19(3) . .
C165 C164 C175 N176 -171(2) . .
C163 C164 C175 N174 -160.4(19) . .
C165 C164 C175 N174 10(3) . .
N201 C202 C203 C204 -11(6) . .
C202 C203 C204 C205 4(5) . .
C202 C203 C204 C231 -174(3) . .
C203 C204 C205 C206 0(3) . .
C231 C204 C205 C206 178.0(16) . .
C204 C205 C206 N201 1(3) . .
N211 C212 C213 C214 -4(8) . .
C212 C213 C214 C215 7(6) . .
C212 C213 C214 C233 -175(4) . .
C213 C214 C215 C216 -7(4) . .
C233 C214 C215 C216 175(2) . .
C214 C215 C216 N211 3(4) . .
N221 C222 C223 C224 1(3) . .
C222 C223 C224 C225 -5(3) . .
C222 C223 C224 C235 -177.1(15) . .
C223 C224 C225 C226 3(3) . .
C235 C224 C225 C226 176(2) . .
C224 C225 C226 N221 2(4) . .
C205 C204 C231 N232 -170.1(17) . .
C203 C204 C231 N232 8(3) . .
C205 C204 C231 N236 12(3) . .
C203 C204 C231 N236 -170(2) . .
C213 C214 C233 N232 169(3) . .
C215 C214 C233 N232 -13(3) . .
C213 C214 C233 N234 -7(4) . .
C215 C214 C233 N234 171(2) . .
C225 C224 C235 N234 28(2) . .
C223 C224 C235 N234 -160.4(16) . .
C225 C224 C235 N236 -155(2) . .
C223 C224 C235 N236 17(2) . .
N241 C242 C243 C244 -4(3) . .
C242 C243 C244 C245 6(3) . .
C242 C243 C244 C271 -176.0(15) . .
C243 C244 C245 C246 -3(3) . .
C271 C244 C245 C246 179.1(19) . .
C244 C245 C246 N241 -3(4) . .
N251 C252 C253 C254 -4(5) . .
C252 C253 C254 C255 6(4) . .
C252 C253 C254 C273 -177(2) . .
C253 C254 C255 C256 -3(3) . .
C273 C254 C255 C256 -179.9(16) . .
C254 C255 C256 N251 -1(3) . .
N261 C262 C263 C264 0(3) . .
C262 C263 C264 C265 -2(3) . .
C262 C263 C264 C275 177.9(16) . .
C263 C264 C265 C266 2(3) . .
C275 C264 C265 C266 -177.4(19) . .
C264 C265 C266 N261 -1(4) . .
C245 C244 C271 N272 -11(2) . .
C243 C244 C271 N272 170.7(15) . .
C245 C244 C271 N276 172.4(16) . .
C243 C244 C271 N276 -5(2) . .
C255 C254 C273 N274 -3(2) . .
C253 C254 C273 N274 -179.8(19) . .
C255 C254 C273 N272 174.5(15) . .
C253 C254 C273 N272 -2(3) . .
C263 C264 C275 N276 -177.6(16) . .
C265 C264 C275 N276 2(2) . .
C263 C264 C275 N274 0(2) . .
C265 C264 C275 N274 179.2(17) . .
C105 C106 N101 C102 13(7) . .
C105 C106 N101 Zn1 -173(4) . .
C103 C102 N101 C106 -10(5) . .
C103 C102 N101 Zn1 176(2) . .
C115 C116 N111 C112 -11(7) . .
C115 C116 N111 Zn2 171(4) . .
C113 C112 N111 C116 2(4) . .
C113 C112 N111 Zn2 179.9(15) . .
C123 C122 N121 C126 -2(3) . .
C123 C122 N121 Zn5 175.5(19) . 3_546
C125 C126 N121 C122 0(2) . .
C125 C126 N121 Zn5 -176.3(12) . 3_546
N136 C131 N132 C133 -2(3) . .
C104 C131 N132 C133 178.1(16) . .
N134 C133 N132 C131 4(3) . .
C114 C133 N132 C131 173.5(18) . .
N136 C135 N134 C133 1(2) . .
C124 C135 N134 C133 174.5(14) . .
N132 C133 N134 C135 -4(3) . .
C114 C133 N134 C135 -172.7(17) . .
N132 C131 N136 C135 1(3) . .
C104 C131 N136 C135 180.0(15) . .
N134 C135 N136 C131 0(2) . .
C124 C135 N136 C131 -173.0(13) . .
C143 C142 N141 C146 2(3) . .
C143 C142 N141 Zn2 174.1(14) . .
C145 C146 N141 C142 -3(4) . .
C145 C146 N141 Zn2 -175(2) . .
C153 C152 N151 C156 -1(4) . .
C153 C152 N151 Zn3B 179.9(18) . .
C153 C152 N151 Zn3A -169.9(17) . .
C155 C156 N151 C152 1(6) . .
C155 C156 N151 Zn3B -180(4) . .
C155 C156 N151 Zn3A 170(4) . .
N201 Zn3B N151 C152 -156.6(18) . .
I31B Zn3B N151 C152 90(2) . .
I32B Zn3B N151 C152 -41(2) . .
N201 Zn3B N151 C156 25(3) . .
I31B Zn3B N151 C156 -89(3) . .
I32B Zn3B N151 C156 140(3) . .
C163 C162 N161 C166 5(3) . .
C163 C162 N161 Zn1 -174.9(17) . 3_455
C165 C166 N161 C162 -2(3) . .
C165 C166 N161 Zn1 177.5(19) . 3_455
N176 C171 N172 C173 -11(2) . .
C144 C171 N172 C173 175.0(14) . .
N174 C173 N172 C171 10(3) . .
C154 C173 N172 C171 -177.0(15) . .
N172 C173 N174 C175 -3(3) . .
C154 C173 N174 C175 -176.2(18) . .
N176 C175 N174 C173 -4(3) . .
C164 C175 N174 C173 175.1(17) . .
N174 C175 N176 C171 3(3) . .
C164 C175 N176 C171 -176.0(16) . .
N172 C171 N176 C175 5(2) . .
C144 C171 N176 C175 179.2(15) . .
C203 C202 N201 C206 12(5) . .
C203 C202 N201 Zn3B -161(3) . .
C203 C202 N201 Zn3A -170(3) . .
C205 C206 N201 C202 -7(4) . .
C205 C206 N201 Zn3B 165.2(14) . .
C205 C206 N201 Zn3A 174.9(14) . .
C215 C216 N211 C212 1(5) . .
C215 C216 N211 Zn4A 177(2) . .
C215 C216 N211 Zn4B -174(2) . .
C213 C212 N211 C216 -1(7) . .
C213 C212 N211 Zn4A -175(3) . .
C213 C212 N211 Zn4B 174(4) . .
C225 C226 N221 C222 -6(4) . .
C225 C226 N221 Zn6A 178(2) . 3_445
C225 C226 N221 Zn6B 170(2) . 3_445
C223 C222 N221 C226 4(3) . .
C223 C222 N221 Zn6A 179.8(13) . 3_445
C223 C222 N221 Zn6B -171.8(13) . 3_445
N236 C231 N232 C233 0(2) . .
C204 C231 N232 C233 -177.8(16) . .
N234 C233 N232 C231 -7(3) . .
C214 C233 N232 C231 176.8(18) . .
N236 C235 N234 C233 5(3) . .
C224 C235 N234 C233 -178.3(15) . .
N232 C233 N234 C235 5(3) . .
C214 C233 N234 C235 -178.8(17) . .
N234 C235 N236 C231 -11(2) . .
C224 C235 N236 C231 172.0(13) . .
N232 C231 N236 C235 8(2) . .
C204 C231 N236 C235 -173.8(14) . .
C243 C242 N241 C246 -1(3) . .
C243 C242 N241 Zn4B -178.7(13) . .
C243 C242 N241 Zn4A -177.2(14) . .
C245 C246 N241 C242 5(3) . .
C245 C246 N241 Zn4B -177(2) . .
C245 C246 N241 Zn4A 180(2) . .
C253 C252 N251 C256 0(4) . .
C253 C252 N251 Zn5 -171(2) . .
C255 C256 N251 C252 3(3) . .
C255 C256 N251 Zn5 173.1(13) . .
C265 C266 N261 C262 -1(4) . .
C265 C266 N261 Zn6A 176(2) . .
C265 C266 N261 Zn6B 172.6(19) . .
C263 C262 N261 C266 1(3) . .
C263 C262 N261 Zn6A -175.4(16) . .
C263 C262 N261 Zn6B -172.6(17) . .
N276 C271 N272 C273 5(2) . .
C244 C271 N272 C273 -170.8(13) . .
N274 C273 N272 C271 -6(2) . .
C254 C273 N272 C271 176.5(13) . .
N272 C273 N274 C275 4(2) . .
C254 C273 N274 C275 -178.4(13) . .
N276 C275 N274 C273 -1(2) . .
C264 C275 N274 C273 -178.1(13) . .
N274 C275 N276 C271 0(2) . .
C264 C275 N276 C271 177.3(12) . .
N272 C271 N276 C275 -3(2) . .
C244 C271 N276 C275 173.1(14) . .
N5A C1A N2A C3A 3(3) . .
C10A C1A N2A C3A 178(3) . .
N5A C1A N2A C19A 170(3) . .
C10A C1A N2A C19A -14(5) . .
N2A C1A N5A C4A -2(3) . .
C10A C1A N5A C4A -178(3) . .
C1A N2A C3A C9A -178(4) . .
C19A N2A C3A C9A 15(6) . .
C1A N2A C3A C4A -2(3) . .
C19A N2A C3A C4A -169(3) . .
C1A N5A C4A C6A 179(3) . .
C1A N5A C4A C3A 1(3) . .
C9A C3A C4A C6A -2(5) . .
N2A C3A C4A C6A -178(3) . .
C9A C3A C4A N5A 177(4) . .
N2A C3A C4A N5A 0(3) . .
N5A C4A C6A C7A -179(3) . .
C3A C4A C6A C7A -1(4) . .
C4A C6A C7A C8A -1(6) . .
C6A C7A C8A C9A 5(7) . .
C4A C3A C9A C8A 6(7) . .
N2A C3A C9A C8A -179(4) . .
C7A C8A C9A C3A -6(6) . .
N5A C1A C10A N14A 122(3) . .
N2A C1A C10A N14A -53(4) . .
N5A C1A C10A N11A -54(4) . .
N2A C1A C10A N11A 131(3) . .
N14A C10A N11A C24A 168(4) . .
C1A C10A N11A C24A -16(5) . .
N14A C10A N11A C12A 1(3) . .
C1A C10A N11A C12A 177(3) . .
C1A C10A N14A C13A -174(3) . .
N11A C10A N14A C13A 1(4) . .
C24A N11A C12A C13A -170(4) . .
C10A N11A C12A C13A -3(3) . .
C24A N11A C12A C18A 14(5) . .
C10A N11A C12A C18A -179(2) . .
C18A C12A C13A C15A 0.0 . .
N11A C12A C13A C15A -176(2) . .
C18A C12A C13A N14A -179(3) . .
N11A C12A C13A N14A 4(3) . .
C10A N14A C13A C12A -3(3) . .
C10A N14A C13A C15A 177(2) . .
C12A C13A C15A C16A 0.0 . .
N14A C13A C15A C16A 179(3) . .
C13A C15A C16A C17A 0.0 . .
C15A C16A C17A C18A 0.0 . .
C16A C17A C18A C12A 0.0 . .
C13A C12A C18A C17A 0.0 . .
N11A C12A C18A C17A 176(3) . .
C1A N2A C19A C20A -78(4) . .
C3A N2A C19A C20A 87(4) . .
N2A C19A C20A C21A 61(4) . .
C19A C20A C21A C22A -93(5) . .
C20A C21A C22A C23A 159(4) . .
C21A C22A C23A C24A -90(5) . .
C12A N11A C24A C23A 83(5) . .
C10A N11A C24A C23A -81(5) . .
C22A C23A C24A N11A 68(6) . .
C45A C40A C41A C42A -65(7) . .
C40A C41A C42A C43A 62(7) . .
C41A C42A C43A C44A -56(7) . .
C42A C43A C44A C45A 50(8) . .
C43A C44A C45A C40A -50(8) . .
C41A C40A C45A C44A 59(7) . .
C45D C40D C41D C42D 60(8) . .
C40D C41D C42D C43D -80(6) . .
C41D C42D C43D C44D 22(8) . .
C42D C43D C44D C45D 48(8) . .
C41D C40D C45D C44D 11(8) . .
C43D C44D C45D C40D -69(6) . .
C45F C40F C41F C42F -54(10) . .
C40F C41F C42F C43F 78(6) . .
C41F C42F C43F C44F -25(9) . .
C42F C43F C44F C45F -43(10) . .
C43F C44F C45F C40F 66(9) . .
C41F C40F C45F C44F -13(11) . .
N5B C1B N2B C3B 2(5) . .
C10B C1B N2B C3B -175(3) . .
N5B C1B N2B C19B 164(5) . .
C10B C1B N2B C19B -12(7) . .
C10B C1B N5B C4B 178(5) . .
N2B C1B N5B C4B 2(6) . .
C1B N2B C3B C4B -5(4) . .
C19B N2B C3B C4B -168(5) . .
C1B N2B C3B C9B 179(4) . .
C19B N2B C3B C9B 16(7) . .
C1B N5B C4B C6B 178(4) . .
C1B N5B C4B C3B -6(6) . .
C9B C3B C4B N5B -177(5) . .
N2B C3B C4B N5B 6(4) . .
C9B C3B C4B C6B 0.0 . .
N2B C3B C4B C6B -177(3) . .
N5B C4B C6B C7B 176(6) . .
C3B C4B C6B C7B 0.0 . .
C4B C6B C7B C8B 0.0 . .
C6B C7B C8B C9B 0.0 . .
C7B C8B C9B C3B 0.0 . .
C4B C3B C9B C8B 0.0 . .
N2B C3B C9B C8B 176(4) . .
N5B C1B C10B N14B 124(7) . .
N2B C1B C10B N14B -60(5) . .
N5B C1B C10B N11B -46(8) . .
N2B C1B C10B N11B 130(4) . .
N14B C10B N11B C24B 173(6) . .
C1B C10B N11B C24B -17(8) . .
N14B C10B N11B C12B 5(5) . .
C1B C10B N11B C12B 175(4) . .
N11B C10B N14B C13B -6(5) . .
C1B C10B N14B C13B -176(4) . .
C10B N11B C12B C13B 0(4) . .
C24B N11B C12B C13B -171(4) . .
C10B N11B C12B C18B 178(3) . .
C24B N11B C12B C18B 7(7) . .
C18B C12B C13B C15B 0.0 . .
N11B C12B C13B C15B 179(3) . .
C18B C12B C13B N14B 178(3) . .
N11B C12B C13B N14B -3(3) . .
C10B N14B C13B C15B -176(3) . .
C10B N14B C13B C12B 6(4) . .
C12B C13B C15B C16B 0.0 . .
N14B C13B C15B C16B -178(4) . .
C13B C15B C16B C17B 0.0 . .
C15B C16B C17B C18B 0.0 . .
C16B C17B C18B C12B 0.0 . .
C13B C12B C18B C17B 0.0 . .
N11B C12B C18B C17B -178(5) . .
C1B N2B C19B C20B -85(7) . .
C3B N2B C19B C20B 73(9) . .
N2B C19B C20B C21B 69(10) . .
C19B C20B C21B C22B -91(18) . .
C20B C21B C22B C23B 108(37) . .
C21B C22B C23B C24B -27(40) . .
C10B N11B C24B C23B -74(11) . .
C12B N11B C24B C23B 93(8) . .
C22B C23B C24B N11B 28(12) . .
C45B C40B C41B C42B 52(7) . .
C40B C41B C42B C43B 16(8) . .
C41B C42B C43B C44B -74(6) . .
C42B C43B C44B C45B 63(8) . .
C41B C40B C45B C44B -63(8) . .
C43B C44B C45B C40B 5(9) . .
C41I C40I C41I C42I 24(3) 2 .
C40I C41I C42I C43I -48(7) . .
C41I C42I C43I C42I 23(3) . 2
C45K C40K C41K C42K 35(8) . .
C40K C41K C42K C43K -45(6) . .
C41K C42K C43K C44K 3(8) . .
C42K C43K C44K C45K 47(7) . .
C41K C40K C45K C44K 22(8) . .
C43K C44K C45K C40K -56(5) . .
C45H C40H C41H C42H -10(9) . .
C40H C41H C42H C43H 58(7) . .
C41H C42H C43H C44H -43(7) . .
C42H C43H C44H C45H -18(8) . .
C43H C44H C45H C40H 68(6) . .
C41H C40H C45H C44H -53(8) . .
C45E C40E C41E C42E -18(7) . .
C40E C41E C42E C43E 75(6) . .
C41E C42E C43E C44E -53(8) . .
C42E C43E C44E C45E -16(8) . .
C41E C40E C45E C44E -53(7) . .
C43E C44E C45E C40E 74(7) . .
C45G C40G C41G C42G -80(6) . .
C40G C41G C42G C43G 56(9) . .
C41G C42G C43G C44G 3(11) . .
C42G C43G C44G C45G -44(11) . .
C43G C44G C45G C40G 20(11) . .
C41G C40G C45G C44G 39(9) . .
C45J C40J C41J C42J 65(5) . .
C40J C41J C42J C43J -70(4) . .
C41J C42J C43J C44J 69(4) . .
C42J C43J C44J C45J -58(5) . .
C41J C40J C45J C44J -52(5) . .
C43J C44J C45J C40J 48(5) . .
C45C C40C C41C C42C -22(10) . .
C40C C41C C42C C43C 45(8) . .
C41C C42C C43C C44C -41(9) . .
C42C C43C C44C C45C 13(11) . .
C41C C40C C45C C44C -5(11) . .
C43C C44C C45C C40C 10(11) . .
