#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1545864
loop_
_publ_author_name
'Hoshino, Manabu'
'Khutia, Anupam'
'Xing, Hongzhu'
'Inokuma, Yasuhide'
'Fujita, Makoto'
_publ_section_title
;
 The crystalline sponge method updated
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              139
_journal_page_last               151
_journal_paper_doi               10.1107/S2052252515024379
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C69.69 H80.8 I6 N14.11 Zn3'
_chemical_formula_weight         2073.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.8116(10)
_cell_length_b                   14.6974(3)
_cell_length_c                   30.6993(8)
_cell_measurement_reflns_used    15414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6290
_cell_measurement_theta_min      4.2110
_cell_volume                     16179.1(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-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.383
_diffrn_reflns_theta_min         4.203
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.375
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.184
_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            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             8046
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         16724
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+238.0536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15236
_reflns_number_total             16724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           diisopropylaniline
_cod_original_formula_sum        'C69.69 H80.80 I6 N14.11 Zn3'
_cod_database_code               1545864
_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   0.159
_shelx_estimated_absorpt_t_max   0.306
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07746(3) 0.62677(6) 0.09806(3) 0.0437(2) Uani 1 1 d . . . . .
Zn2 Zn 0.38097(3) 0.59965(6) 0.42624(3) 0.0430(2) Uani 1 1 d . . . . .
I21 I 0.35982(2) 0.60724(6) 0.49890(2) 0.0734(2) Uani 1 1 d . . . . .
I22 I 0.39957(2) 0.73548(4) 0.38478(2) 0.06855(18) Uani 1 1 d . . . . .
Zn3 Zn 0.66959(3) 0.35710(6) 0.27594(4) 0.0439(2) Uani 1 1 d . . . . .
N101 N 0.11742(18) 0.5635(4) 0.1476(2) 0.0439(15) Uani 1 1 d . . . . .
C102 C 0.1499(2) 0.5994(5) 0.1673(2) 0.0416(16) Uani 1 1 d . . . . .
H102 H 0.1561 0.6584 0.1585 0.050 Uiso 1 1 calc R U . . .
C103 C 0.1753(2) 0.5535(5) 0.2003(3) 0.0449(17) Uani 1 1 d . . . . .
H103 H 0.1982 0.5812 0.2144 0.054 Uiso 1 1 calc R U . . .
C104 C 0.1666(2) 0.4664(4) 0.2124(2) 0.0404(16) Uani 1 1 d . . . . .
C105 C 0.1321(2) 0.4295(5) 0.1924(3) 0.056(2) Uani 1 1 d . . . . .
H105 H 0.1252 0.3707 0.2004 0.067 Uiso 1 1 calc R U . . .
C106 C 0.1083(3) 0.4806(5) 0.1605(3) 0.060(3) Uani 1 1 d . . . . .
H106 H 0.0844 0.4564 0.1471 0.072 Uiso 1 1 calc R U . . .
N111 N 0.33845(17) 0.5315(4) 0.3824(2) 0.0403(13) Uani 1 1 d . . . . .
C112 C 0.3164(2) 0.5753(5) 0.3480(3) 0.0460(18) Uani 1 1 d . . . . .
H112 H 0.3219 0.6366 0.3421 0.055 Uiso 1 1 calc R U . . .
C113 C 0.2861(2) 0.5342(5) 0.3211(3) 0.0469(18) Uani 1 1 d . . . . .
H113 H 0.2707 0.5670 0.2972 0.056 Uiso 1 1 calc R U . . .
C114 C 0.27799(19) 0.4438(5) 0.3291(2) 0.0370(14) Uani 1 1 d . . . . .
C115 C 0.3013(2) 0.3984(5) 0.3638(3) 0.0468(18) Uani 1 1 d . . . . .
H115 H 0.2970 0.3364 0.3698 0.056 Uiso 1 1 calc R U . . .
C116 C 0.3313(2) 0.4456(5) 0.3902(3) 0.052(2) Uani 1 1 d . . . . .
H116 H 0.3472 0.4149 0.4144 0.062 Uiso 1 1 calc R U . . .
N121 N 0.18323(18) -0.0054(4) 0.2818(2) 0.0434(14) Uani 1 1 d . . . . .
C122 C 0.2142(2) 0.0276(5) 0.3080(3) 0.0436(17) Uani 1 1 d . . . . .
H122 H 0.2309 -0.0138 0.3262 0.052 Uiso 1 1 calc R U . . .
C123 C 0.2235(2) 0.1191(5) 0.3104(3) 0.0410(15) Uani 1 1 d . . . . .
H123 H 0.2459 0.1399 0.3295 0.049 Uiso 1 1 calc R U . . .
C124 C 0.19891(19) 0.1796(4) 0.2839(2) 0.0358(14) Uani 1 1 d . . . . .
C125 C 0.1666(2) 0.1448(5) 0.2568(3) 0.0505(19) Uani 1 1 d . . . . .
H125 H 0.1494 0.1845 0.2383 0.061 Uiso 1 1 calc R U . . .
C126 C 0.1593(2) 0.0536(5) 0.2566(3) 0.052(2) Uani 1 1 d . . . . .
H126 H 0.1368 0.0312 0.2382 0.062 Uiso 1 1 calc R U . . .
C131 C 0.1925(2) 0.4119(4) 0.2463(3) 0.0402(15) Uani 1 1 d . . . . .
N132 N 0.22368(17) 0.4513(4) 0.2690(2) 0.0398(13) Uani 1 1 d . . . . .
C133 C 0.2451(2) 0.3993(4) 0.3004(2) 0.0365(14) Uani 1 1 d . . . . .
N134 N 0.23838(16) 0.3116(4) 0.30848(19) 0.0366(12) Uani 1 1 d . . . . .
C135 C 0.2076(2) 0.2782(4) 0.2813(2) 0.0358(14) Uani 1 1 d . . . . .
N136 N 0.18327(17) 0.3257(4) 0.2512(2) 0.0387(13) Uani 1 1 d . . . . .
N141 N 0.42483(17) 0.5109(4) 0.4339(2) 0.0425(14) Uani 1 1 d . . . . .
C142 C 0.4403(2) 0.4686(5) 0.4715(3) 0.0430(16) Uani 1 1 d . . . . .
H142 H 0.4298 0.4775 0.4967 0.052 Uiso 1 1 calc R U . . .
C143 C 0.4711(2) 0.4118(5) 0.4760(3) 0.0432(16) Uani 1 1 d . . . . .
H143 H 0.4808 0.3813 0.5034 0.052 Uiso 1 1 calc R U . . .
C144 C 0.48729(19) 0.4003(5) 0.4400(2) 0.0386(15) Uani 1 1 d . . . . .
C145 C 0.4711(3) 0.4444(8) 0.4005(3) 0.066(3) Uani 1 1 d . . . . .
H145 H 0.4811 0.4379 0.3747 0.080 Uiso 1 1 calc R U . . .
C146 C 0.4400(3) 0.4979(8) 0.3992(3) 0.072(3) Uani 1 1 d . . . . .
H146 H 0.4289 0.5271 0.3718 0.087 Uiso 1 1 calc R U . . .
N151 N 0.63991(18) 0.3421(4) 0.3247(2) 0.0426(13) Uani 1 1 d . . . . .
C152 C 0.6470(3) 0.2757(6) 0.3556(3) 0.054(2) Uani 1 1 d . . . . .
H152 H 0.6684 0.2385 0.3570 0.064 Uiso 1 1 calc R U . . .
C153 C 0.6249(2) 0.2592(5) 0.3852(3) 0.0489(18) Uani 1 1 d . . . . .
H153 H 0.6307 0.2110 0.4062 0.059 Uiso 1 1 calc R U . . .
C154 C 0.5941(2) 0.3134(5) 0.3840(3) 0.0434(16) Uani 1 1 d . . . . .
C155 C 0.5876(3) 0.3842(7) 0.3541(4) 0.079(4) Uani 1 1 d . . . . .
H155 H 0.5670 0.4238 0.3527 0.095 Uiso 1 1 calc R U . . .
C156 C 0.6117(3) 0.3967(7) 0.3259(4) 0.071(3) Uani 1 1 d . . . . .
H156 H 0.6076 0.4475 0.3063 0.085 Uiso 1 1 calc R U . . .
N161 N 0.56742(18) -0.0150(4) 0.5546(2) 0.0416(14) Uani 1 1 d . . . . .
C162 C 0.5366(2) 0.0360(5) 0.5494(3) 0.0449(17) Uani 1 1 d . . . . .
H162 H 0.5181 0.0192 0.5650 0.054 Uiso 1 1 calc R U . . .
C163 C 0.5308(2) 0.1120(5) 0.5224(3) 0.0433(16) Uani 1 1 d . . . . .
H163 H 0.5087 0.1470 0.5193 0.052 Uiso 1 1 calc R U . . .
C164 C 0.5580(2) 0.1364(5) 0.4998(2) 0.0391(15) Uani 1 1 d . . . . .
C165 C 0.5902(2) 0.0843(6) 0.5056(3) 0.057(2) Uani 1 1 d . . . . .
H165 H 0.6096 0.1003 0.4910 0.068 Uiso 1 1 calc R U . . .
C166 C 0.5935(3) 0.0086(6) 0.5330(3) 0.057(2) Uani 1 1 d . . . . .
H166 H 0.6152 -0.0280 0.5365 0.069 Uiso 1 1 calc R U . . .
C171 C 0.51994(19) 0.3414(5) 0.4419(2) 0.0392(15) Uani 1 1 d . . . . .
N172 N 0.54095(17) 0.3568(4) 0.4130(2) 0.0410(13) Uani 1 1 d . . . . .
C173 C 0.5687(2) 0.2970(5) 0.4145(3) 0.0416(15) Uani 1 1 d . . . . .
N174 N 0.57510(17) 0.2245(4) 0.4415(2) 0.0413(13) Uani 1 1 d . . . . .
C175 C 0.5531(2) 0.2169(5) 0.4698(3) 0.0412(16) Uani 1 1 d . . . . .
N176 N 0.52541(17) 0.2751(4) 0.4727(2) 0.0405(13) Uani 1 1 d . . . . .
I11A I 0.0206(3) 0.6590(9) 0.1289(3) 0.087(4) Uani 0.20(2) 1 d . . P A 1
I12A I 0.1074(2) 0.7460(7) 0.0585(3) 0.039(2) Uani 0.20(2) 1 d . . P A 1
I31A I 0.62079(14) 0.33501(19) 0.20039(16) 0.0614(6) Uani 0.80(2) 1 d . . P B 1
I32A I 0.72729(10) 0.2586(3) 0.29347(12) 0.0505(4) Uani 0.80(2) 1 d . . P B 1
I11B I 0.02058(5) 0.6445(3) 0.13063(6) 0.0563(6) Uani 0.80(2) 1 d . . P A 2
I12B I 0.10972(10) 0.7411(2) 0.05806(11) 0.0658(9) Uani 0.80(2) 1 d . . P A 2
I31B I 0.6291(4) 0.3396(7) 0.2089(4) 0.0589(18) Uani 0.20(2) 1 d . . P B 2
I32B I 0.7338(7) 0.2686(12) 0.3035(9) 0.061(3) Uani 0.20(2) 1 d . . P B 2
C301 C 0.7303(4) 0.5038(12) 0.4237(5) 0.106(5) Uani 1 1 d D U . . .
C302 C 0.7221(5) 0.5968(13) 0.4296(6) 0.127(6) Uani 1 1 d D U . . .
C303 C 0.7490(5) 0.6623(14) 0.4323(6) 0.128(6) Uani 1 1 d D U . . .
H303 H 0.7432 0.7236 0.4377 0.154 Uiso 1 1 calc R U . . .
C304 C 0.7842(5) 0.6412(12) 0.4274(5) 0.107(5) Uani 1 1 d D U . . .
H304 H 0.8023 0.6878 0.4281 0.128 Uiso 1 1 calc R U . . .
C305 C 0.7928(3) 0.5539(11) 0.4216(4) 0.085(3) Uani 1 1 d D U . . .
H305 H 0.8173 0.5393 0.4189 0.102 Uiso 1 1 calc R U . . .
C306 C 0.7660(4) 0.4817(11) 0.4192(4) 0.087(3) Uani 1 1 d D U . . .
N307 N 0.7037(4) 0.4360(11) 0.4203(5) 0.158(8) Uani 1 1 d D U . . .
H30A H 0.7095 0.3794 0.4153 0.189 Uiso 1 1 calc R U . . .
H30B H 0.6811 0.4495 0.4231 0.189 Uiso 1 1 calc R U . . .
C308 C 0.6833(6) 0.621(2) 0.4332(8) 0.191(10) Uani 1 1 d D U . . .
H308 H 0.6736 0.5627 0.4424 0.230 Uiso 1 1 calc R U . . .
C309 C 0.6609(8) 0.637(4) 0.3929(11) 0.37(2) Uani 1 1 d D U . . .
H30C H 0.6657 0.5919 0.3715 0.559 Uiso 1 1 calc R U . . .
H30D H 0.6348 0.6329 0.3952 0.559 Uiso 1 1 calc R U . . .
H30E H 0.6657 0.6982 0.3827 0.559 Uiso 1 1 calc R U . . .
C310 C 0.6797(7) 0.6827(18) 0.4689(8) 0.199(12) Uani 1 1 d D U . . .
H31A H 0.6974 0.6649 0.4966 0.299 Uiso 1 1 calc R U . . .
H31B H 0.6852 0.7450 0.4610 0.299 Uiso 1 1 calc R U . . .
H31C H 0.6543 0.6797 0.4734 0.299 Uiso 1 1 calc R U . . .
C311 C 0.7748(6) 0.3858(12) 0.4147(6) 0.123(5) Uani 1 1 d D U . . .
H311 H 0.7521 0.3560 0.3961 0.148 Uiso 1 1 calc R U . . .
C312 C 0.7842(9) 0.3365(15) 0.4610(9) 0.205(12) Uani 1 1 d D U . . .
H31D H 0.7900 0.2725 0.4567 0.308 Uiso 1 1 calc R U . . .
H31E H 0.8058 0.3658 0.4805 0.308 Uiso 1 1 calc R U . . .
H31F H 0.7627 0.3402 0.4747 0.308 Uiso 1 1 calc R U . . .
C313 C 0.8074(6) 0.3683(17) 0.3913(9) 0.187(11) Uani 1 1 d D U . . .
H31G H 0.8116 0.3027 0.3897 0.280 Uiso 1 1 calc R U . . .
H31H H 0.8012 0.3938 0.3611 0.280 Uiso 1 1 calc R U . . .
H31I H 0.8301 0.3974 0.4085 0.280 Uiso 1 1 calc R U . . .
C401 C 0.6513(8) 1.0317(13) 0.3487(9) 0.128(7) Uani 0.774(10) 1 d . U P C 1
C402 C 0.6091(9) 1.030(2) 0.3346(12) 0.154(9) Uani 0.774(10) 1 d . U P C 1
C403 C 0.5869(13) 1.011(3) 0.3625(15) 0.214(12) Uani 0.774(10) 1 d . U P C 1
H403 H 0.5604 1.0115 0.3552 0.257 Uiso 0.774(10) 1 calc R U P C 1
C404 C 0.6154(12) 0.986(2) 0.4142(14) 0.188(12) Uani 0.774(10) 1 d . U P C 1
H404 H 0.6028 0.9678 0.4366 0.226 Uiso 0.774(10) 1 calc R U P C 1
C405 C 0.6542(12) 0.989(2) 0.4278(13) 0.172(10) Uani 0.774(10) 1 d . U P C 1
H405 H 0.6662 0.9753 0.4578 0.206 Uiso 0.774(10) 1 calc R U P C 1
C406 C 0.6757(10) 1.0117(14) 0.3960(10) 0.135(8) Uani 0.774(10) 1 d . U P C 1
N407 N 0.6712(6) 1.0490(15) 0.3184(7) 0.147(8) Uani 0.774(10) 1 d . U P C 1
H40A H 0.6598 1.0591 0.2904 0.176 Uiso 0.774(10) 1 calc R U P C 1
H40B H 0.6957 1.0503 0.3264 0.176 Uiso 0.774(10) 1 calc R U P C 1
C408 C 0.7180(11) 1.016(2) 0.4067(11) 0.162(10) Uani 0.774(10) 1 d . U P C 1
H408 H 0.7260 0.9927 0.3797 0.194 Uiso 0.774(10) 1 calc R U P C 1
C409 C 0.7310(10) 1.105(2) 0.4135(9) 0.166(13) Uani 0.774(10) 1 d . U P C 1
H40C H 0.7207 1.1411 0.3869 0.249 Uiso 0.774(10) 1 calc R U P C 1
H40D H 0.7233 1.1305 0.4394 0.249 Uiso 0.774(10) 1 calc R U P C 1
H40E H 0.7583 1.1047 0.4191 0.249 Uiso 0.774(10) 1 calc R U P C 1
C410 C 0.7296(14) 0.947(3) 0.4420(18) 0.28(2) Uani 0.774(10) 1 d . U P C 1
H41A H 0.7180 0.8886 0.4318 0.414 Uiso 0.774(10) 1 calc R U P C 1
H41B H 0.7568 0.9407 0.4487 0.414 Uiso 0.774(10) 1 calc R U P C 1
H41C H 0.7218 0.9664 0.4690 0.414 Uiso 0.774(10) 1 calc R U P C 1
C411 C 0.5945(11) 1.056(3) 0.2839(13) 0.190(12) Uani 0.774(10) 1 d . U P C 1
H411 H 0.6130 1.0719 0.2659 0.228 Uiso 0.774(10) 1 calc R U P C 1
C412 C 0.5694(15) 0.967(3) 0.2706(15) 0.30(2) Uani 0.774(10) 1 d . U P C 1
H41D H 0.5855 0.9146 0.2692 0.448 Uiso 0.774(10) 1 calc R U P C 1
H41E H 0.5548 0.9559 0.2930 0.448 Uiso 0.774(10) 1 calc R U P C 1
H41F H 0.5526 0.9763 0.2412 0.448 Uiso 0.774(10) 1 calc R U P C 1
C413 C 0.5622(10) 1.117(3) 0.2827(11) 0.24(2) Uani 0.774(10) 1 d . U P C 1
H41G H 0.5517 1.1358 0.2518 0.360 Uiso 0.774(10) 1 calc R U P C 1
H41H H 0.5431 1.0849 0.2944 0.360 Uiso 0.774(10) 1 calc R U P C 1
H41I H 0.5705 1.1709 0.3011 0.360 Uiso 0.774(10) 1 calc R U P C 1
C601 C 0.5213(10) 0.547(2) 0.227(2) 0.140(15) Uani 0.339(10) 1 d D U P D -1
C602 C 0.4985(10) 0.481(2) 0.2433(18) 0.121(13) Uani 0.339(10) 1 d D U P D -1
C603 C 0.4690(14) 0.506(3) 0.261(2) 0.166(19) Uani 0.339(10) 1 d D U P D -1
H603 H 0.4582 0.4636 0.2780 0.199 Uiso 0.339(10) 1 calc R U P D -1
C604 C 0.4554(13) 0.593(3) 0.255(3) 0.176(19) Uani 0.339(10) 1 d D U P D -1
H604 H 0.4312 0.6079 0.2592 0.211 Uiso 0.339(10) 1 calc R U P D -1
C605 C 0.4780(13) 0.656(3) 0.243(3) 0.17(2) Uani 0.339(10) 1 d D U P D -1
H605 H 0.4695 0.7172 0.2414 0.210 Uiso 0.339(10) 1 calc R U P D -1
C606 C 0.5137(12) 0.638(2) 0.233(2) 0.172(17) Uani 0.339(10) 1 d D U P D -1
N607 N 0.5575(7) 0.5268(16) 0.2263(9) 0.078(9) Uani 0.339(10) 1 d D U P D -1
H60A H 0.5742 0.5706 0.2293 0.094 Uiso 0.339(10) 1 calc R U P D -1
H60B H 0.5640 0.4702 0.2227 0.094 Uiso 0.339(10) 1 calc R U P D -1
C608 C 0.5158(9) 0.389(2) 0.2557(10) 0.088(10) Uani 0.339(10) 1 d D U P D -1
H608 H 0.5421 0.4027 0.2713 0.106 Uiso 0.339(10) 1 calc R U P D -1
C609 C 0.5189(17) 0.345(4) 0.2185(17) 0.12(2) Uani 0.339(10) 1 d D U P D -1
H60C H 0.5288 0.3866 0.1991 0.185 Uiso 0.339(10) 1 calc R U P D -1
H60D H 0.5359 0.2932 0.2265 0.185 Uiso 0.339(10) 1 calc R U P D -1
H60E H 0.4943 0.3230 0.2027 0.185 Uiso 0.339(10) 1 calc R U P D -1
C610 C 0.5014(11) 0.336(3) 0.2880(15) 0.084(14) Uani 0.339(10) 1 d D U P D -1
H61A H 0.5003 0.3748 0.3137 0.126 Uiso 0.339(10) 1 calc R U P D -1
H61B H 0.4763 0.3142 0.2742 0.126 Uiso 0.339(10) 1 calc R U P D -1
H61C H 0.5179 0.2844 0.2980 0.126 Uiso 0.339(10) 1 calc R U P D -1
C611 C 0.5416(13) 0.705(3) 0.228(2) 0.20(2) Uani 0.339(10) 1 d D U P D -1
H611 H 0.5524 0.6829 0.2027 0.238 Uiso 0.339(10) 1 calc R U P D -1
C612 C 0.5751(13) 0.718(5) 0.269(2) 0.21(3) Uani 0.339(10) 1 d D U P D -1
H61D H 0.5922 0.7644 0.2619 0.322 Uiso 0.339(10) 1 calc R U P D -1
H61E H 0.5657 0.7382 0.2948 0.322 Uiso 0.339(10) 1 calc R U P D -1
H61F H 0.5884 0.6605 0.2758 0.322 Uiso 0.339(10) 1 calc R U P D -1
C613 C 0.527(2) 0.804(3) 0.215(3) 0.26(4) Uani 0.339(10) 1 d D U P D -1
H61G H 0.5480 0.8426 0.2118 0.383 Uiso 0.339(10) 1 calc R U P D -1
H61H H 0.5087 0.8020 0.1861 0.383 Uiso 0.339(10) 1 calc R U P D -1
H61I H 0.5155 0.8283 0.2379 0.383 Uiso 0.339(10) 1 calc R U P D -1
C90A C 0.5439(13) 0.815(3) 0.4207(14) 0.345(17) Uani 1 1 d D U . . .
H90A H 0.5519 0.8784 0.4275 0.414 Uiso 1 1 calc R U . . .
H90B H 0.5343 0.7907 0.4461 0.414 Uiso 1 1 calc R U . . .
C91A C 0.5127(12) 0.811(3) 0.3773(18) 0.41(2) Uani 1 1 d D U . . .
H91A H 0.5169 0.8588 0.3561 0.495 Uiso 1 1 calc R U . . .
H91B H 0.4880 0.8221 0.3843 0.495 Uiso 1 1 calc R U . . .
C92A C 0.5137(14) 0.715(4) 0.3563(13) 0.47(2) Uani 1 1 d D U . . .
H92A H 0.4889 0.7000 0.3375 0.564 Uiso 1 1 calc R U . . .
H92B H 0.5321 0.7144 0.3372 0.564 Uiso 1 1 calc R U . . .
C93A C 0.5248(14) 0.645(3) 0.3946(18) 0.41(2) Uani 1 1 d D U . . .
H93A H 0.5099 0.6549 0.4173 0.490 Uiso 1 1 calc R U . . .
H93B H 0.5199 0.5826 0.3826 0.490 Uiso 1 1 calc R U . . .
C94A C 0.5659(13) 0.656(3) 0.4157(17) 0.381(19) Uani 1 1 d D U . . .
H94A H 0.5808 0.6191 0.3992 0.457 Uiso 1 1 calc R U . . .
H94B H 0.5711 0.6341 0.4470 0.457 Uiso 1 1 calc R U . . .
C95A C 0.5771(8) 0.758(3) 0.4148(16) 0.372(19) Uani 1 1 d D U . . .
H95A H 0.5992 0.7704 0.4392 0.446 Uiso 1 1 calc R U . . .
H95B H 0.5835 0.7723 0.3860 0.446 Uiso 1 1 calc R U . . .
C90D C 0.7192(18) 0.923(5) 0.460(3) 0.16(2) Uani 0.226(10) 1 d D U P C 2
H90C H 0.7217 0.8566 0.4558 0.189 Uiso 0.226(10) 1 calc R U P C 2
H90D H 0.7163 0.9340 0.4907 0.189 Uiso 0.226(10) 1 calc R U P C 2
C91D C 0.6850(16) 0.960(5) 0.426(3) 0.15(2) Uani 0.226(10) 1 d D U P C 2
H91C H 0.6624 0.9251 0.4276 0.183 Uiso 0.226(10) 1 calc R U P C 2
H91D H 0.6889 0.9539 0.3949 0.183 Uiso 0.226(10) 1 calc R U P C 2
C92D C 0.6807(16) 1.061(5) 0.437(3) 0.17(2) Uani 0.226(10) 1 d D U P C 2
H92C H 0.6582 1.0864 0.4171 0.203 Uiso 0.226(10) 1 calc R U P C 2
H92D H 0.6774 1.0658 0.4684 0.203 Uiso 0.226(10) 1 calc R U P C 2
C93D C 0.715(2) 1.116(5) 0.433(3) 0.17(2) Uani 0.226(10) 1 d D U P C 2
H93C H 0.7124 1.1795 0.4419 0.201 Uiso 0.226(10) 1 calc R U P C 2
H93D H 0.7169 1.1161 0.4011 0.201 Uiso 0.226(10) 1 calc R U P C 2
C94D C 0.7508(18) 1.075(5) 0.462(3) 0.17(2) Uani 0.226(10) 1 d D U P C 2
H94C H 0.7507 1.0832 0.4937 0.206 Uiso 0.226(10) 1 calc R U P C 2
H94D H 0.7727 1.1076 0.4559 0.206 Uiso 0.226(10) 1 calc R U P C 2
C95D C 0.7540(14) 0.973(5) 0.452(3) 0.15(2) Uani 0.226(10) 1 d D U P C 2
H95C H 0.7768 0.9478 0.4717 0.175 Uiso 0.226(10) 1 calc R U P C 2
H95D H 0.7560 0.9649 0.4205 0.175 Uiso 0.226(10) 1 calc R U P C 2
C90C C 0.507(2) 0.317(4) 0.2408(19) 0.11(2) Uani 0.161(10) 1 d D U P D -2
H90E H 0.4856 0.2997 0.2162 0.127 Uiso 0.161(10) 1 calc R U P D -2
H90F H 0.5263 0.2692 0.2433 0.127 Uiso 0.161(10) 1 calc R U P D -2
C91C C 0.494(3) 0.324(5) 0.285(2) 0.12(2) Uani 0.161(10) 1 d D U P D -2
H91E H 0.5152 0.3442 0.3093 0.141 Uiso 0.161(10) 1 calc R U P D -2
H91F H 0.4852 0.2647 0.2932 0.141 Uiso 0.161(10) 1 calc R U P D -2
C92C C 0.4622(18) 0.395(5) 0.279(2) 0.12(2) Uani 0.161(10) 1 d D U P D -2
H92E H 0.4420 0.3777 0.2528 0.141 Uiso 0.161(10) 1 calc R U P D -2
H92F H 0.4519 0.3973 0.3056 0.141 Uiso 0.161(10) 1 calc R U P D -2
C93C C 0.478(2) 0.489(4) 0.270(2) 0.12(2) Uani 0.161(10) 1 d D U P D -2
H93E H 0.4987 0.5057 0.2957 0.143 Uiso 0.161(10) 1 calc R U P D -2
H93F H 0.4583 0.5358 0.2672 0.143 Uiso 0.161(10) 1 calc R U P D -2
C94C C 0.492(2) 0.483(5) 0.227(2) 0.12(2) Uani 0.161(10) 1 d D U P D -2
H94E H 0.4713 0.4682 0.2015 0.141 Uiso 0.161(10) 1 calc R U P D -2
H94F H 0.5026 0.5428 0.2208 0.141 Uiso 0.161(10) 1 calc R U P D -2
C95C C 0.5227(19) 0.410(5) 0.231(2) 0.11(2) Uani 0.161(10) 1 d D U P D -2
H95E H 0.5444 0.4262 0.2552 0.129 Uiso 0.161(10) 1 calc R U P D -2
H95F H 0.5313 0.4067 0.2025 0.129 Uiso 0.161(10) 1 calc R U P D -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
7 -1 17 0.0608 6.7142 -1.3910 17.1542 0.9915 -0.1295 -0.0091
8 -9 -3 0.0597 8.0093 -9.0013 -2.9934 0.0600 -0.8125 0.5873
17 0 -17 0.0332 17.0094 -0.0032 -17.0002 -0.5742 -0.7089 -0.4233
8 0 -20 0.0406 8.0096 -0.0047 -20.0075 -0.8770 -0.4505 -0.2180
-3 0 -19 0.0475 -2.9920 -0.0053 -19.0134 -1.0112 -0.0893 0.0402
7 9 -3 0.0499 6.9951 9.0009 -3.0012 -0.1115 0.2748 -0.9467
-1 9 -3 0.0407 -1.0059 9.0003 -3.0060 -0.2458 0.5304 -0.7600
11 -8 -2 0.0663 11.0084 -8.0007 -1.9914 0.1523 -0.8400 0.4324
1 9 8 0.0511 0.9896 9.0034 8.0019 0.3440 0.5737 -0.7894
18 -1 -16 0.0392 18.0098 -1.0030 -15.9986 -0.4982 -0.7897 -0.3585
5 7 11 0.0645 4.9903 7.0042 11.0070 0.5801 0.3579 -0.7050
12 6 -14 0.0448 12.0028 5.9980 -14.0038 -0.5580 -0.1681 -0.8210
2 -1 -20 0.0494 2.0097 -1.0053 -20.0107 -0.9692 -0.3175 0.0085
19 0 8 0.0731 18.9987 0.0036 8.0163 0.7236 -0.5291 -0.4307
-11 -8 5 0.0540 -10.9972 -8.0006 4.9997 0.1368 -0.0688 0.9566
-1 9 -4 0.0407 -1.0054 9.0000 -4.0066 -0.2964 0.5206 -0.7616
10 -1 -19 0.0447 10.0102 -1.0044 -19.0053 -0.7843 -0.5633 -0.1766
-23 1 -1 0.0756 -23.0030 0.9980 -1.0148 -0.4454 0.7838 0.4485
23 -1 0 0.0714 23.0034 -0.9983 0.0142 0.3949 -0.7935 -0.4501
0 0 19 0.0475 0.4004 0.1404 19.3388 0.9830 0.1832 0.0091
-19 0 16 0.0467 -19.0091 0.0028 15.9984 0.4900 0.7630 0.4684
-2 -1 20 0.0425 -2.0082 -1.2721 19.5548 0.9657 0.1795 0.1878
-9 0 -16 0.0522 -8.8165 0.0759 -16.3853 -0.9767 0.1271 0.1731
2 -9 4 0.0513 2.0055 -8.9999 4.0072 0.3132 -0.5526 0.7383
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 96.2(2) . 8_455
N101 Zn1 I12A 110.4(3) . .
N161 Zn1 I12A 105.7(3) 8_455 .
N101 Zn1 I11B 105.6(2) . .
N161 Zn1 I11B 106.9(2) 8_455 .
N101 Zn1 I12B 108.7(2) . .
N161 Zn1 I12B 104.2(2) 8_455 .
I11B Zn1 I12B 130.16(17) . .
N101 Zn1 I11A 108.6(3) . .
N161 Zn1 I11A 110.1(3) 8_455 .
I12A Zn1 I11A 122.5(4) . .
N141 Zn2 N111 103.1(2) . .
N141 Zn2 I21 108.63(19) . .
N111 Zn2 I21 104.83(19) . .
N141 Zn2 I22 105.2(2) . .
N111 Zn2 I22 107.63(18) . .
I21 Zn2 I22 125.37(5) . .
N151 Zn3 N121 101.5(3) . 3
N151 Zn3 I31B 107.5(3) . .
N121 Zn3 I31B 106.6(3) 3 .
N151 Zn3 I32A 110.1(2) . .
N121 Zn3 I32A 111.3(2) 3 .
N151 Zn3 I31A 105.1(2) . .
N121 Zn3 I31A 107.54(19) 3 .
I32A Zn3 I31A 119.60(11) . .
N151 Zn3 I32B 107.3(4) . .
N121 Zn3 I32B 105.5(6) 3 .
I31B Zn3 I32B 125.9(6) . .
C102 N101 C106 119.2(6) . .
C102 N101 Zn1 124.9(5) . .
C106 N101 Zn1 115.9(5) . .
N101 C102 C103 121.9(7) . .
N101 C102 H102 119.0 . .
C103 C102 H102 119.0 . .
C102 C103 C104 119.1(7) . .
C102 C103 H103 120.5 . .
C104 C103 H103 120.5 . .
C105 C104 C103 118.9(6) . .
C105 C104 C131 118.7(6) . .
C103 C104 C131 122.4(7) . .
C106 C105 C104 118.2(7) . .
C106 C105 H105 120.9 . .
C104 C105 H105 120.9 . .
N101 C106 C105 122.6(7) . .
N101 C106 H106 118.7 . .
C105 C106 H106 118.7 . .
C116 N111 C112 119.3(6) . .
C116 N111 Zn2 119.6(5) . .
C112 N111 Zn2 120.8(5) . .
N111 C112 C113 121.9(7) . .
N111 C112 H112 119.0 . .
C113 C112 H112 119.0 . .
C112 C113 C114 119.4(7) . .
C112 C113 H113 120.3 . .
C114 C113 H113 120.3 . .
C115 C114 C113 118.4(7) . .
C115 C114 C133 122.0(6) . .
C113 C114 C133 119.6(6) . .
C114 C115 C116 118.7(7) . .
C114 C115 H115 120.7 . .
C116 C115 H115 120.7 . .
N111 C116 C115 122.2(7) . .
N111 C116 H116 118.9 . .
C115 C116 H116 118.9 . .
C122 N121 C126 118.2(6) . .
C122 N121 Zn3 124.3(5) . 3_445
C126 N121 Zn3 117.5(5) . 3_445
N121 C122 C123 123.5(6) . .
N121 C122 H122 118.2 . .
C123 C122 H122 118.2 . .
C122 C123 C124 118.1(7) . .
C122 C123 H123 120.9 . .
C124 C123 H123 120.9 . .
C125 C124 C123 118.0(6) . .
C125 C124 C135 119.5(6) . .
C123 C124 C135 122.4(6) . .
C126 C125 C124 120.4(7) . .
C126 C125 H125 119.8 . .
C124 C125 H125 119.8 . .
N121 C126 C125 121.8(8) . .
N121 C126 H126 119.1 . .
C125 C126 H126 119.1 . .
N136 C131 N132 124.5(6) . .
N136 C131 C104 117.0(6) . .
N132 C131 C104 118.5(6) . .
C131 N132 C133 115.3(6) . .
N132 C133 N134 125.2(6) . .
N132 C133 C114 116.5(6) . .
N134 C133 C114 118.2(6) . .
C135 N134 C133 113.6(6) . .
N136 C135 N134 125.6(6) . .
N136 C135 C124 115.5(6) . .
N134 C135 C124 118.9(6) . .
C135 N136 C131 115.5(6) . .
C142 N141 C146 117.3(7) . .
C142 N141 Zn2 124.9(6) . .
C146 N141 Zn2 117.7(5) . .
N141 C142 C143 123.4(8) . .
N141 C142 H142 118.3 . .
C143 C142 H142 118.3 . .
C144 C143 C142 119.0(7) . .
C144 C143 H143 120.5 . .
C142 C143 H143 120.5 . .
C143 C144 C145 117.7(7) . .
C143 C144 C171 122.5(7) . .
C145 C144 C171 119.7(7) . .
C146 C145 C144 118.7(8) . .
C146 C145 H145 120.7 . .
C144 C145 H145 120.7 . .
N141 C146 C145 123.9(8) . .
N141 C146 H146 118.1 . .
C145 C146 H146 118.1 . .
C156 N151 C152 116.7(7) . .
C156 N151 Zn3 120.5(6) . .
C152 N151 Zn3 122.8(5) . .
N151 C152 C153 123.1(8) . .
N151 C152 H152 118.5 . .
C153 C152 H152 118.5 . .
C152 C153 C154 119.2(7) . .
C152 C153 H153 120.4 . .
C154 C153 H153 120.4 . .
C155 C154 C153 118.2(8) . .
C155 C154 C173 120.5(8) . .
C153 C154 C173 121.3(7) . .
C154 C155 C156 118.7(9) . .
C154 C155 H155 120.6 . .
C156 C155 H155 120.6 . .
N151 C156 C155 123.9(8) . .
N151 C156 H156 118.1 . .
C155 C156 H156 118.1 . .
C166 N161 C162 118.9(7) . .
C166 N161 Zn1 118.6(5) . 8_556
C162 N161 Zn1 122.4(5) . 8_556
N161 C162 C163 122.4(8) . .
N161 C162 H162 118.8 . .
C163 C162 H162 118.8 . .
C162 C163 C164 118.6(7) . .
C162 C163 H163 120.7 . .
C164 C163 H163 120.7 . .
C163 C164 C165 119.0(7) . .
C163 C164 C175 121.0(7) . .
C165 C164 C175 120.0(7) . .
C166 C165 C164 118.4(8) . .
C166 C165 H165 120.8 . .
C164 C165 H165 120.8 . .
N161 C166 C165 122.7(8) . .
N161 C166 H166 118.7 . .
C165 C166 H166 118.7 . .
N172 C171 N176 125.5(7) . .
N172 C171 C144 118.0(6) . .
N176 C171 C144 116.6(7) . .
C171 N172 C173 114.9(6) . .
N174 C173 N172 124.8(7) . .
N174 C173 C154 118.2(7) . .
N172 C173 C154 117.0(6) . .
C175 N174 C173 115.2(7) . .
N174 C175 N176 125.1(7) . .
N174 C175 C164 117.9(7) . .
N176 C175 C164 116.9(7) . .
C171 N176 C175 114.2(7) . .
N307 C301 C306 119.5(16) . .
N307 C301 C302 122.3(15) . .
C306 C301 C302 118.2(13) . .
C303 C302 C301 120.6(16) . .
C303 C302 C308 121(2) . .
C301 C302 C308 118.4(17) . .
C302 C303 C304 121.6(19) . .
C302 C303 H303 119.2 . .
C304 C303 H303 119.2 . .
C305 C304 C303 119.0(16) . .
C305 C304 H304 120.5 . .
C303 C304 H304 120.5 . .
C304 C305 C306 122.3(13) . .
C304 C305 H305 118.9 . .
C306 C305 H305 118.9 . .
C301 C306 C305 118.3(14) . .
C301 C306 C311 118.1(15) . .
C305 C306 C311 123.5(14) . .
C301 N307 H30A 120.0 . .
C301 N307 H30B 120.0 . .
H30A N307 H30B 120.0 . .
C309 C308 C310 117(3) . .
C309 C308 C302 112(2) . .
C310 C308 C302 117.2(18) . .
C309 C308 H308 102.8 . .
C310 C308 H308 102.8 . .
C302 C308 H308 102.8 . .
C308 C309 H30C 109.5 . .
C308 C309 H30D 109.5 . .
H30C C309 H30D 109.5 . .
C308 C309 H30E 109.5 . .
H30C C309 H30E 109.5 . .
H30D C309 H30E 109.5 . .
C308 C310 H31A 109.5 . .
C308 C310 H31B 109.5 . .
H31A C310 H31B 109.5 . .
C308 C310 H31C 109.5 . .
H31A C310 H31C 109.5 . .
H31B C310 H31C 109.5 . .
C306 C311 C313 114.6(18) . .
C306 C311 C312 111.7(16) . .
C313 C311 C312 108.0(19) . .
C306 C311 H311 107.4 . .
C313 C311 H311 107.4 . .
C312 C311 H311 107.4 . .
C311 C312 H31D 109.5 . .
C311 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
C311 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
C311 C313 H31G 109.5 . .
C311 C313 H31H 109.5 . .
H31G C313 H31H 109.5 . .
C311 C313 H31I 109.5 . .
H31G C313 H31I 109.5 . .
H31H C313 H31I 109.5 . .
N407 C401 C402 120(3) . .
N407 C401 C406 113(3) . .
C402 C401 C406 127(2) . .
C403 C402 C401 124(4) . .
C403 C402 C411 124(4) . .
C401 C402 C411 112(2) . .
C402 C403 C404 107(4) . .
C402 C403 H403 126.3 . .
C404 C403 H403 126.3 . .
C405 C404 C403 129(3) . .
C405 C404 H404 115.3 . .
C403 C404 H404 115.3 . .
C404 C405 C406 119(4) . .
C404 C405 H405 120.3 . .
C406 C405 H405 120.3 . .
C405 C406 C408 124(3) . .
C405 C406 C401 113(3) . .
C408 C406 C401 123(2) . .
C401 N407 H40A 120.0 . .
C401 N407 H40B 120.0 . .
H40A N407 H40B 120.0 . .
C409 C408 C410 120(4) . .
C409 C408 C406 112(3) . .
C410 C408 C406 104(3) . .
C409 C408 H408 106.7 . .
C410 C408 H408 106.7 . .
C406 C408 H408 106.7 . .
C408 C409 H40C 109.5 . .
C408 C409 H40D 109.5 . .
H40C C409 H40D 109.5 . .
C408 C409 H40E 109.5 . .
H40C C409 H40E 109.5 . .
H40D C409 H40E 109.5 . .
C408 C410 H41A 109.5 . .
C408 C410 H41B 109.5 . .
H41A C410 H41B 109.5 . .
C408 C410 H41C 109.5 . .
H41A C410 H41C 109.5 . .
H41B C410 H41C 109.5 . .
C413 C411 C402 105(3) . .
C413 C411 C412 94(3) . .
C402 C411 C412 96(3) . .
C413 C411 H411 118.8 . .
C402 C411 H411 118.8 . .
C412 C411 H411 118.8 . .
C411 C412 H41D 109.5 . .
C411 C412 H41E 109.5 . .
H41D C412 H41E 109.5 . .
C411 C412 H41F 109.5 . .
H41D C412 H41F 109.5 . .
H41E C412 H41F 109.5 . .
C411 C413 H41G 109.5 . .
C411 C413 H41H 109.5 . .
H41G C413 H41H 109.5 . .
C411 C413 H41I 109.5 . .
H41G C413 H41I 109.5 . .
H41H C413 H41I 109.5 . .
N607 C601 C606 116(3) . .
N607 C601 C602 120(3) . .
C606 C601 C602 117(2) . .
C603 C602 C601 122(3) . .
C603 C602 C608 118(3) . .
C601 C602 C608 117(2) . .
C604 C603 C602 120(3) . .
C604 C603 H603 120.1 . .
C602 C603 H603 120.1 . .
C605 C604 C603 117(3) . .
C605 C604 H604 121.7 . .
C603 C604 H604 121.7 . .
C604 C605 C606 126(3) . .
C604 C605 H605 117.1 . .
C606 C605 H605 117.1 . .
C601 C606 C605 115(2) . .
C601 C606 C611 118(3) . .
C605 C606 C611 127(3) . .
C601 N607 H60A 120.0 . .
C601 N607 H60B 120.0 . .
H60A N607 H60B 120.0 . .
C609 C608 C610 116(3) . .
C609 C608 C602 109(3) . .
C610 C608 C602 117(3) . .
C609 C608 H608 104.2 . .
C610 C608 H608 104.2 . .
C602 C608 H608 104.2 . .
C608 C609 H60C 109.5 . .
C608 C609 H60D 109.5 . .
H60C C609 H60D 109.5 . .
C608 C609 H60E 109.5 . .
H60C C609 H60E 109.5 . .
H60D C609 H60E 109.5 . .
C608 C610 H61A 109.5 . .
C608 C610 H61B 109.5 . .
H61A C610 H61B 109.5 . .
C608 C610 H61C 109.5 . .
H61A C610 H61C 109.5 . .
H61B C610 H61C 109.5 . .
C606 C611 C613 117(3) . .
C606 C611 C612 116(3) . .
C613 C611 C612 105(3) . .
C606 C611 H611 106.4 . .
C613 C611 H611 106.4 . .
C612 C611 H611 106.4 . .
C611 C612 H61D 109.5 . .
C611 C612 H61E 109.5 . .
H61D C612 H61E 109.5 . .
C611 C612 H61F 109.5 . .
H61D C612 H61F 109.5 . .
H61E C612 H61F 109.5 . .
C611 C613 H61G 109.5 . .
C611 C613 H61H 109.5 . .
H61G C613 H61H 109.5 . .
C611 C613 H61I 109.5 . .
H61G C613 H61I 109.5 . .
H61H C613 H61I 109.5 . .
C95A C90A C91A 110(2) . .
C95A C90A H90A 109.7 . .
C91A C90A H90A 109.7 . .
C95A C90A H90B 109.7 . .
C91A C90A H90B 109.7 . .
H90A C90A H90B 108.2 . .
C90A C91A C92A 108(2) . .
C90A C91A H91A 110.2 . .
C92A C91A H91A 110.2 . .
C90A C91A H91B 110.2 . .
C92A C91A H91B 110.2 . .
H91A C91A H91B 108.5 . .
C93A C92A C91A 109(2) . .
C93A C92A H92A 110.0 . .
C91A C92A H92A 110.0 . .
C93A C92A H92B 110.0 . .
C91A C92A H92B 110.0 . .
H92A C92A H92B 108.4 . .
C94A C93A C92A 109(2) . .
C94A C93A H93A 109.9 . .
C92A C93A H93A 109.9 . .
C94A C93A H93B 109.9 . .
C92A C93A H93B 109.9 . .
H93A C93A H93B 108.3 . .
C93A C94A C95A 110(2) . .
C93A C94A H94A 109.7 . .
C95A C94A H94A 109.7 . .
C93A C94A H94B 109.7 . .
C95A C94A H94B 109.7 . .
H94A C94A H94B 108.2 . .
C90A C95A C94A 108(2) . .
C90A C95A H95A 110.2 . .
C94A C95A H95A 110.2 . .
C90A C95A H95B 110.2 . .
C94A C95A H95B 110.2 . .
H95A C95A H95B 108.5 . .
C91D C90D C95D 108(3) . .
C91D C90D H90C 110.2 . .
C95D C90D H90C 110.2 . .
C91D C90D H90D 110.2 . .
C95D C90D H90D 110.2 . .
H90C C90D H90D 108.5 . .
C90D C91D C92D 107(3) . .
C90D C91D H91C 110.3 . .
C92D C91D H91C 110.3 . .
C90D C91D H91D 110.3 . .
C92D C91D H91D 110.3 . .
H91C C91D H91D 108.6 . .
C93D C92D C91D 111(3) . .
C93D C92D H92C 109.5 . .
C91D C92D H92C 109.5 . .
C93D C92D H92D 109.5 . .
C91D C92D H92D 109.5 . .
H92C C92D H92D 108.1 . .
C92D C93D C94D 111(3) . .
C92D C93D H93C 109.4 . .
C94D C93D H93C 109.4 . .
C92D C93D H93D 109.4 . .
C94D C93D H93D 109.4 . .
H93C C93D H93D 108.0 . .
C93D C94D C95D 111(3) . .
C93D C94D H94C 109.4 . .
C95D C94D H94C 109.4 . .
C93D C94D H94D 109.4 . .
C95D C94D H94D 109.4 . .
H94C C94D H94D 108.0 . .
C94D C95D C90D 109(3) . .
C94D C95D H95C 109.8 . .
C90D C95D H95C 109.8 . .
C94D C95D H95D 109.8 . .
C90D C95D H95D 109.8 . .
H95C C95D H95D 108.3 . .
C91C C90C C95C 108(3) . .
C91C C90C H90E 110.1 . .
C95C C90C H90E 110.1 . .
C91C C90C H90F 110.1 . .
C95C C90C H90F 110.1 . .
H90E C90C H90F 108.4 . .
C90C C91C C92C 108(3) . .
C90C C91C H91E 110.1 . .
C92C C91C H91E 110.1 . .
C90C C91C H91F 110.1 . .
C92C C91C H91F 110.1 . .
H91E C91C H91F 108.4 . .
C93C C92C C91C 109(3) . .
C93C C92C H92E 110.0 . .
C91C C92C H92E 110.0 . .
C93C C92C H92F 110.0 . .
C91C C92C H92F 110.0 . .
H92E C92C H92F 108.4 . .
C92C C93C C94C 108(3) . .
C92C C93C H93E 110.1 . .
C94C C93C H93E 110.1 . .
C92C C93C H93F 110.1 . .
C94C C93C H93F 110.1 . .
H93E C93C H93F 108.4 . .
C95C C94C C93C 111(3) . .
C95C C94C H94E 109.5 . .
C93C C94C H94E 109.5 . .
C95C C94C H94F 109.5 . .
C93C C94C H94F 109.5 . .
H94E C94C H94F 108.0 . .
C94C C95C C90C 110(3) . .
C94C C95C H95E 109.8 . .
C90C C95C H95E 109.8 . .
C94C C95C H95F 109.8 . .
C90C C95C H95F 109.8 . .
H95E C95C H95F 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.081(5) .
Zn1 N161 2.097(6) 8_455
Zn1 I12A 2.522(8) .
Zn1 I11B 2.5295(18) .
Zn1 I12B 2.530(3) .
Zn1 I11A 2.530(10) .
Zn2 N141 2.047(6) .
Zn2 N111 2.076(6) .
Zn2 I21 2.5260(13) .
Zn2 I22 2.5433(12) .
Zn3 N151 2.054(6) .
Zn3 N121 2.081(6) 3
Zn3 I31B 2.265(15) .
Zn3 I32A 2.526(4) .
Zn3 I31A 2.613(6) .
Zn3 I32B 2.66(2) .
N101 C102 1.321(10) .
N101 C106 1.347(11) .
C102 C103 1.388(10) .
C102 H102 0.9500 .
C103 C104 1.391(10) .
C103 H103 0.9500 .
C104 C105 1.389(10) .
C104 C131 1.478(9) .
C105 C106 1.380(10) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.323(10) .
N111 C112 1.343(9) .
C112 C113 1.369(10) .
C112 H112 0.9500 .
C113 C114 1.396(10) .
C113 H113 0.9500 .
C114 C115 1.381(10) .
C114 C133 1.479(9) .
C115 C116 1.396(10) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.330(10) .
N121 C126 1.347(10) .
N121 Zn3 2.081(6) 3_445
C122 C123 1.385(10) .
C122 H122 0.9500 .
C123 C124 1.392(9) .
C123 H123 0.9500 .
C124 C125 1.387(10) .
C124 C135 1.489(9) .
C125 C126 1.366(11) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.330(9) .
C131 N132 1.332(9) .
N132 C133 1.337(9) .
C133 N134 1.346(9) .
N134 C135 1.341(9) .
C135 N136 1.329(9) .
N141 C142 1.321(9) .
N141 C146 1.324(12) .
C142 C143 1.389(11) .
C142 H142 0.9500 .
C143 C144 1.379(11) .
C143 H143 0.9500 .
C144 C145 1.388(11) .
C144 C171 1.472(10) .
C145 C146 1.380(13) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.321(12) .
N151 C152 1.345(10) .
C152 C153 1.371(12) .
C152 H152 0.9500 .
C153 C154 1.380(11) .
C153 H153 0.9500 .
C154 C155 1.373(11) .
C154 C173 1.486(11) .
C155 C156 1.381(14) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.330(11) .
N161 C162 1.337(10) .
N161 Zn1 2.097(6) 8_556
C162 C163 1.381(10) .
C162 H162 0.9500 .
C163 C164 1.387(11) .
C163 H163 0.9500 .
C164 C165 1.390(11) .
C164 C175 1.485(9) .
C165 C166 1.384(11) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.324(10) .
C171 N176 1.339(9) .
N172 C173 1.341(10) .
C173 N174 1.336(9) .
N174 C175 1.321(11) .
C175 N176 1.348(10) .
C301 N307 1.384(16) .
C301 C306 1.389(18) .
C301 C302 1.42(2) .
C302 C303 1.37(2) .
C302 C308 1.50(2) .
C303 C304 1.37(2) .
C303 H303 0.9500 .
C304 C305 1.34(2) .
C304 H304 0.9500 .
C305 C306 1.440(18) .
C305 H305 0.9500 .
C306 C311 1.46(2) .
N307 H30A 0.8800 .
N307 H30B 0.8800 .
C308 C309 1.34(3) .
C308 C310 1.45(2) .
C308 H308 1.0000 .
C309 H30C 0.9800 .
C309 H30D 0.9800 .
C309 H30E 0.9800 .
C310 H31A 0.9800 .
C310 H31B 0.9800 .
C310 H31C 0.9800 .
C311 C313 1.55(2) .
C311 C312 1.56(3) .
C311 H311 1.0000 .
C312 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C313 H31G 0.9800 .
C313 H31H 0.9800 .
C313 H31I 0.9800 .
C401 N407 1.33(3) .
C401 C402 1.52(4) .
C401 C406 1.55(4) .
C402 C403 1.34(4) .
C402 C411 1.57(5) .
C403 C404 1.73(5) .
C403 H403 0.9500 .
C404 C405 1.39(5) .
C404 H404 0.9500 .
C405 C406 1.43(3) .
C405 H405 0.9500 .
C406 C408 1.52(4) .
N407 H40A 0.8800 .
N407 H40B 0.8800 .
C408 C409 1.39(4) .
C408 C410 1.47(4) .
C408 H408 1.0000 .
C409 H40C 0.9800 .
C409 H40D 0.9800 .
C409 H40E 0.9800 .
C410 H41A 0.9800 .
C410 H41B 0.9800 .
C410 H41C 0.9800 .
C411 C413 1.49(4) .
C411 C412 1.59(5) .
C411 H411 1.0000 .
C412 H41D 0.9800 .
C412 H41E 0.9800 .
C412 H41F 0.9800 .
C413 H41G 0.9800 .
C413 H41H 0.9800 .
C413 H41I 0.9800 .
C601 N607 1.37(2) .
C601 C606 1.39(3) .
C601 C602 1.44(3) .
C602 C603 1.38(3) .
C602 C608 1.50(3) .
C603 C604 1.37(3) .
C603 H603 0.9500 .
C604 C605 1.35(3) .
C604 H604 0.9500 .
C605 C606 1.44(2) .
C605 H605 0.9500 .
C606 C611 1.46(3) .
N607 H60A 0.8800 .
N607 H60B 0.8800 .
C608 C609 1.34(4) .
C608 C610 1.45(3) .
C608 H608 1.0000 .
C609 H60C 0.9800 .
C609 H60D 0.9800 .
C609 H60E 0.9800 .
C610 H61A 0.9800 .
C610 H61B 0.9800 .
C610 H61C 0.9800 .
C611 C613 1.56(3) .
C611 C612 1.57(3) .
C611 H611 1.0000 .
C612 H61D 0.9800 .
C612 H61E 0.9800 .
C612 H61F 0.9800 .
C613 H61G 0.9800 .
C613 H61H 0.9800 .
C613 H61I 0.9800 .
C90A C95A 1.526(19) .
C90A C91A 1.554(19) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.554(19) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.549(19) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.514(19) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.552(19) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90D C91D 1.54(2) .
C90D C95D 1.55(2) .
C90D H90C 0.9900 .
C90D H90D 0.9900 .
C91D C92D 1.55(2) .
C91D H91C 0.9900 .
C91D H91D 0.9900 .
C92D C93D 1.53(2) .
C92D H92C 0.9900 .
C92D H92D 0.9900 .
C93D C94D 1.53(2) .
C93D H93C 0.9900 .
C93D H93D 0.9900 .
C94D C95D 1.54(2) .
C94D H94C 0.9900 .
C94D H94D 0.9900 .
C95D H95C 0.9900 .
C95D H95D 0.9900 .
C90C C91C 1.54(2) .
C90C C95C 1.55(2) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.55(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.54(2) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.54(2) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.54(2) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 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
C102 H102 I31A 0.95 3.29 3.829(7) 118.0 3_455
C105 H105 I22 0.95 3.25 3.722(8) 113.0 4_545
C112 H112 I22 0.95 3.21 3.826(8) 124.2 .
C113 H113 I32A 0.95 3.23 3.930(8) 132.4 3_455
C113 H113 I32B 0.95 3.28 3.923(17) 126.5 3_455
C116 H116 I12A 0.95 3.00 3.817(12) 144.5 4_545
C116 H116 I12B 0.95 3.03 3.835(8) 144.1 4_545
C122 H122 I32B 0.95 3.28 3.883(19) 123.3 3_445
C126 H126 I31A 0.95 3.11 3.769(9) 127.5 3_445
C126 H126 I31B 0.95 2.95 3.541(13) 121.5 3_445
C142 H142 I21 0.95 3.22 3.842(8) 125.0 .
C146 H146 I22 0.95 3.30 3.783(10) 113.6 .
C152 H152 I32A 0.95 3.24 3.871(10) 125.4 .
C152 H152 I32B 0.95 3.24 3.885(16) 126.9 .
C162 H162 I11A 0.95 3.26 3.894(12) 125.8 8_556
C162 H162 I11B 0.95 3.13 3.777(8) 127.2 8_556
C166 H166 I12A 0.95 3.30 3.834(13) 117.5 8_556
C166 H166 I12B 0.95 3.22 3.769(9) 118.9 8_556
N307 H30B I21 0.88 3.21 3.828(12) 129.0 5_666
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
C106 N101 C102 C103 1.3(13) .
Zn1 N101 C102 C103 179.7(6) .
N101 C102 C103 C104 1.3(13) .
C102 C103 C104 C105 -2.6(13) .
C102 C103 C104 C131 178.1(8) .
C103 C104 C105 C106 1.3(14) .
C131 C104 C105 C106 -179.4(9) .
C102 N101 C106 C105 -2.7(15) .
Zn1 N101 C106 C105 178.7(9) .
C104 C105 C106 N101 1.4(16) .
C116 N111 C112 C113 1.5(13) .
Zn2 N111 C112 C113 -173.9(7) .
N111 C112 C113 C114 -0.9(14) .
C112 C113 C114 C115 -0.6(13) .
C112 C113 C114 C133 179.4(8) .
C113 C114 C115 C116 1.6(13) .
C133 C114 C115 C116 -178.5(8) .
C112 N111 C116 C115 -0.4(14) .
Zn2 N111 C116 C115 175.0(7) .
C114 C115 C116 N111 -1.1(15) .
C126 N121 C122 C123 -1.0(13) .
Zn3 N121 C122 C123 177.7(6) 3_445
N121 C122 C123 C124 0.2(13) .
C122 C123 C124 C125 0.2(12) .
C122 C123 C124 C135 -175.1(7) .
C123 C124 C125 C126 0.3(13) .
C135 C124 C125 C126 175.7(8) .
C122 N121 C126 C125 1.5(14) .
Zn3 N121 C126 C125 -177.4(8) 3_445
C124 C125 C126 N121 -1.1(15) .
C105 C104 C131 N136 8.8(12) .
C103 C104 C131 N136 -171.9(8) .
C105 C104 C131 N132 -172.5(8) .
C103 C104 C131 N132 6.8(12) .
N136 C131 N132 C133 -4.1(12) .
C104 C131 N132 C133 177.3(7) .
C131 N132 C133 N134 3.5(11) .
C131 N132 C133 C114 -174.4(7) .
C115 C114 C133 N132 177.1(8) .
C113 C114 C133 N132 -2.9(11) .
C115 C114 C133 N134 -0.9(11) .
C113 C114 C133 N134 179.0(7) .
N132 C133 N134 C135 0.9(11) .
C114 C133 N134 C135 178.8(6) .
C133 N134 C135 N136 -5.5(11) .
C133 N134 C135 C124 174.4(6) .
C125 C124 C135 N136 -1.8(11) .
C123 C124 C135 N136 173.4(7) .
C125 C124 C135 N134 178.2(7) .
C123 C124 C135 N134 -6.6(11) .
N134 C135 N136 C131 5.2(11) .
C124 C135 N136 C131 -174.8(7) .
N132 C131 N136 C135 0.1(12) .
C104 C131 N136 C135 178.7(7) .
C146 N141 C142 C143 -0.3(13) .
Zn2 N141 C142 C143 -177.2(6) .
N141 C142 C143 C144 1.9(11) .
C142 C143 C144 C145 -2.0(12) .
C142 C143 C144 C171 180.0(7) .
C143 C144 C145 C146 0.7(15) .
C171 C144 C145 C146 178.8(10) .
C142 N141 C146 C145 -1.1(17) .
Zn2 N141 C146 C145 176.0(10) .
C144 C145 C146 N141 0.9(19) .
C156 N151 C152 C153 5.0(15) .
Zn3 N151 C152 C153 -172.8(7) .
N151 C152 C153 C154 -1.0(15) .
C152 C153 C154 C155 -2.3(14) .
C152 C153 C154 C173 178.5(8) .
C153 C154 C155 C156 1.4(18) .
C173 C154 C155 C156 -179.3(11) .
C152 N151 C156 C155 -6.0(18) .
Zn3 N151 C156 C155 171.8(11) .
C154 C155 C156 N151 3(2) .
C166 N161 C162 C163 0.3(12) .
Zn1 N161 C162 C163 177.0(6) 8_556
N161 C162 C163 C164 -0.1(12) .
C162 C163 C164 C165 -0.8(12) .
C162 C163 C164 C175 179.3(7) .
C163 C164 C165 C166 1.5(13) .
C175 C164 C165 C166 -178.6(8) .
C162 N161 C166 C165 0.5(14) .
Zn1 N161 C166 C165 -176.3(8) 8_556
C164 C165 C166 N161 -1.4(15) .
C143 C144 C171 N172 -157.8(7) .
C145 C144 C171 N172 24.2(11) .
C143 C144 C171 N176 23.4(10) .
C145 C144 C171 N176 -154.6(8) .
N176 C171 N172 C173 3.0(11) .
C144 C171 N172 C173 -175.7(6) .
C171 N172 C173 N174 2.3(11) .
C171 N172 C173 C154 -177.5(7) .
C155 C154 C173 N174 176.6(9) .
C153 C154 C173 N174 -4.1(12) .
C155 C154 C173 N172 -3.5(13) .
C153 C154 C173 N172 175.7(7) .
N172 C173 N174 C175 -4.0(11) .
C154 C173 N174 C175 175.8(7) .
C173 N174 C175 N176 0.7(11) .
C173 N174 C175 C164 178.3(6) .
C163 C164 C175 N174 -164.3(7) .
C165 C164 C175 N174 15.7(11) .
C163 C164 C175 N176 13.5(10) .
C165 C164 C175 N176 -166.5(8) .
N172 C171 N176 C175 -5.8(10) .
C144 C171 N176 C175 172.9(6) .
N174 C175 N176 C171 3.8(11) .
C164 C175 N176 C171 -173.8(6) .
N307 C301 C302 C303 -179.2(17) .
C306 C301 C302 C303 -2(3) .
N307 C301 C302 C308 1(3) .
C306 C301 C302 C308 178.3(16) .
C301 C302 C303 C304 3(3) .
C308 C302 C303 C304 -177.5(18) .
C302 C303 C304 C305 -3(3) .
C303 C304 C305 C306 2(2) .
N307 C301 C306 C305 178.3(14) .
C302 C301 C306 C305 1(2) .
N307 C301 C306 C311 -5(2) .
C302 C301 C306 C311 177.8(15) .
C304 C305 C306 C301 -1(2) .
C304 C305 C306 C311 -177.4(15) .
C303 C302 C308 C309 92(4) .
C301 C302 C308 C309 -88(4) .
C303 C302 C308 C310 -46(4) .
C301 C302 C308 C310 133(3) .
C301 C306 C311 C313 156.5(16) .
C305 C306 C311 C313 -27(2) .
C301 C306 C311 C312 -80(2) .
C305 C306 C311 C312 96(2) .
N407 C401 C402 C403 179(3) .
C406 C401 C402 C403 1(4) .
N407 C401 C402 C411 -4(4) .
C406 C401 C402 C411 179(2) .
C401 C402 C403 C404 -3(4) .
C411 C402 C403 C404 180(3) .
C402 C403 C404 C405 4(5) .
C403 C404 C405 C406 -3(5) .
C404 C405 C406 C408 -179(3) .
C404 C405 C406 C401 0(4) .
N407 C401 C406 C405 -177(2) .
C402 C401 C406 C405 1(3) .
N407 C401 C406 C408 3(3) .
C402 C401 C406 C408 -180(2) .
C405 C406 C408 C409 -100(3) .
C401 C406 C408 C409 80(3) .
C405 C406 C408 C410 31(4) .
C401 C406 C408 C410 -149(3) .
C403 C402 C411 C413 40(5) .
C401 C402 C411 C413 -137(3) .
C403 C402 C411 C412 -56(5) .
C401 C402 C411 C412 126(3) .
N607 C601 C602 C603 154(5) .
C606 C601 C602 C603 4(9) .
N607 C601 C602 C608 -3(7) .
C606 C601 C602 C608 -154(5) .
C601 C602 C603 C604 15(11) .
C608 C602 C603 C604 172(6) .
C602 C603 C604 C605 -19(12) .
C603 C604 C605 C606 5(13) .
N607 C601 C606 C605 -168(5) .
C602 C601 C606 C605 -16(8) .
N607 C601 C606 C611 14(8) .
C602 C601 C606 C611 165(5) .
C604 C605 C606 C601 13(11) .
C604 C605 C606 C611 -169(7) .
C603 C602 C608 C609 131(6) .
C601 C602 C608 C609 -71(6) .
C603 C602 C608 C610 -4(6) .
C601 C602 C608 C610 155(4) .
C601 C606 C611 C613 155(7) .
C605 C606 C611 C613 -23(8) .
C601 C606 C611 C612 -81(7) .
C605 C606 C611 C612 101(7) .
C95A C90A C91A C92A 34(6) .
C90A C91A C92A C93A 35(6) .
C91A C92A C93A C94A -73(5) .
C92A C93A C94A C95A 34(6) .
C91A C90A C95A C94A -73(4) .
C93A C94A C95A C90A 34(6) .
C95D C90D C91D C92D -65(5) .
C90D C91D C92D C93D 62(5) .
C91D C92D C93D C94D -56(6) .
C92D C93D C94D C95D 53(6) .
C93D C94D C95D C90D -58(6) .
C91D C90D C95D C94D 64(5) .
C95C C90C C91C C92C 63(5) .
C90C C91C C92C C93C -65(5) .
C91C C92C C93C C94C 62(5) .
C92C C93C C94C C95C -59(6) .
C93C C94C C95C C90C 59(6) .
C91C C90C C95C C94C -60(5) .
