#------------------------------------------------------------------------------
#$Date: 2017-11-15 02:12:51 +0200 (Wed, 15 Nov 2017) $
#$Revision: 203189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126740.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_4126740
loop_
_publ_author_name
'Kersten, Roland D.'
'Lee, Shoukou'
'Fujita, Daishi'
'Pluskal, Tomáš'
'Kram, Susan'
'Smith, Jennifer E.'
'Iwai, Takahiro'
'Noel, Joseph P.'
'Fujita, Makoto'
'Weng, Jing-Ke'
_publ_section_title
;
 A Red Algal Bourbonane Sesquiterpene Synthase Defined by Microgram-scale
 NMR-coupled Crystalline Sponge XRD Analysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09452
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C87 H72 I12 N24 Zn6'
_chemical_formula_weight         3368.70
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.0105(5)
_cell_length_b                   14.9044(2)
_cell_length_c                   31.0306(5)
_cell_measurement_reflns_used    38139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7350
_cell_measurement_theta_min      4.1440
_cell_volume                     15836.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3040
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.033
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             6312
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
 Flack x determined using 12907 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.057(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         32473
_refine_ls_number_restraints     600
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0602
_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)+(0.1047P)²+38.4834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                30603
_reflns_number_total             32473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Dataset_S20_CCDC1533929.cif
_cod_data_source_block           exp_471_b
_cod_database_code               4126740
_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   0.041
_shelx_estimated_absorpt_t_max   0.177
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_oxdiff_exptl_absorpt_empirical_full_max 2.220
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Zn1A Zn 0.92152(7) 1.12268(16) 1.15682(7) 0.0398(5) Uani 0.873(4) 1 d . . P A 1
I21A I 0.88686(5) 1.23900(8) 1.19420(3) 0.0556(3) Uani 0.873(4) 1 d . . P A 1
I22A I 0.97994(4) 1.14309(10) 1.12168(4) 0.0579(4) Uani 0.873(4) 1 d . . P A 1
Zn1B Zn 0.9112(5) 1.1249(15) 1.1638(6) 0.0398(5) Uani 0.127(4) 1 d . . P A 2
I21B I 0.8706(4) 1.2270(6) 1.1973(3) 0.0556(3) Uani 0.127(4) 1 d . . P A 2
I22B I 0.9694(3) 1.1604(8) 1.1318(3) 0.0579(4) Uani 0.127(4) 1 d . . P A 2
Zn2 Zn 0.83102(5) 0.35898(10) 0.98179(5) 0.0449(3) Uani 1 1 d . . . . .
I23A I 0.88113(8) 0.34202(13) 1.05612(6) 0.0555(4) Uani 0.786(7) 1 d . . P B 1
I24A I 0.77107(6) 0.26403(10) 0.96055(8) 0.0478(4) Uani 0.786(7) 1 d . . P B 1
I23B I 0.8698(2) 0.3336(6) 1.0497(2) 0.0555(4) Uani 0.214(7) 1 d . . P B 2
I24B I 0.7610(2) 0.2781(4) 0.9466(3) 0.0478(4) Uani 0.214(7) 1 d . . P B 2
Zn3 Zn 1.12704(4) 0.59279(12) 0.80885(5) 0.0481(3) Uani 1 1 d . . . . .
I25A I 1.11009(3) 0.73616(7) 0.84503(4) 0.0731(4) Uani 0.959(3) 1 d . . P C 1
I26A I 1.14755(4) 0.58133(12) 0.73529(5) 0.0706(3) Uani 0.959(3) 1 d . . P C 1
I25B I 1.1243(8) 0.7342(15) 0.8224(11) 0.0731(4) Uani 0.041(3) 1 d . . P C 2
I26B I 1.1530(11) 0.557(3) 0.7395(13) 0.0706(3) Uani 0.041(3) 1 d . . P C 2
Zn4A Zn 0.91997(7) -0.12202(14) 0.65716(7) 0.0410(5) Uani 0.834(4) 1 d . . P D
1
I27A I 0.97828(5) -0.14327(10) 0.62157(4) 0.0594(4) Uani 0.834(4) 1 d . . P D 1
I28A I 0.88659(6) -0.23912(8) 0.69505(4) 0.0592(4) Uani 0.834(4) 1 d . . P D 1
Zn4B Zn 0.9078(4) -0.1248(9) 0.6651(4) 0.0410(5) Uani 0.166(4) 1 d . . P D 2
I27B I 0.9668(3) -0.1588(6) 0.6307(2) 0.0594(4) Uani 0.166(4) 1 d . . P D 2
I28B I 0.8706(3) -0.2332(4) 0.7014(2) 0.0592(4) Uani 0.166(4) 1 d . . P D 2
Zn5 Zn 0.83041(5) 0.64311(11) 0.48132(5) 0.0454(3) Uani 1 1 d . . . . .
I29A I 0.87734(7) 0.66188(10) 0.55550(4) 0.0644(4) Uani 0.915(6) 1 d . . P E 1
I30A I 0.76950(4) 0.73669(8) 0.45662(7) 0.0560(4) Uani 0.915(6) 1 d . . P E 1
I29B I 0.8613(7) 0.6785(10) 0.5488(5) 0.0644(4) Uani 0.085(6) 1 d . . P E 2
I30B I 0.7604(5) 0.7232(10) 0.4397(7) 0.0560(4) Uani 0.085(6) 1 d . . P E 2
Zn6 Zn 0.62700(5) -0.09212(14) 0.30946(7) 0.0644(5) Uani 1 1 d . . . . .
I31A I 0.60871(14) -0.2325(2) 0.34243(18) 0.1123(9) Uani 0.647(10) 1 d . . P F
1
I32A I 0.64382(13) -0.0769(5) 0.23320(17) 0.1034(13) Uani 0.647(10) 1 d . . P F
1
I31B I 0.6141(3) -0.2420(5) 0.3541(3) 0.1123(9) Uani 0.353(10) 1 d . . P F 2
I32B I 0.6515(2) -0.0990(9) 0.2416(3) 0.1034(13) Uani 0.353(10) 1 d . . P F 2
N51 N 0.8801(3) 1.0565(6) 1.1089(3) 0.045(2) Uani 1 1 d . . . . .
N52 N 0.6689(2) 1.0290(7) 0.8553(3) 0.0411(18) Uani 1 1 d . . . . .
N53 N 0.8171(3) 0.4954(6) 0.9763(3) 0.0402(18) Uani 1 1 d . . . . .
N54 N 0.7809(2) 0.9500(6) 0.9774(3) 0.0321(14) Uani 1 1 d . . . . .
N55 N 0.7666(2) 0.8114(6) 0.9405(3) 0.0337(15) Uani 1 1 d . . . . .
N56 N 0.8201(2) 0.8233(6) 1.0020(3) 0.0377(17) Uani 1 1 d . . . . .
N57 N 0.8624(3) 0.3434(7) 0.9327(3) 0.0435(18) Uani 1 1 d . . . . .
N58 N 1.0801(3) 0.5082(7) 0.8070(3) 0.045(2) Uani 1 1 d . . . . .
N59 N 0.9311(3) -0.0159(7) 0.7025(3) 0.047(2) Uani 1 1 d . . . . .
N60 N 0.9617(2) 0.3568(7) 0.8382(3) 0.0393(17) Uani 1 1 d . . . . .
N61 N 0.9757(2) 0.2731(7) 0.7776(2) 0.0370(16) Uani 1 1 d . . . . .
N62 N 0.9241(2) 0.2273(7) 0.8118(3) 0.0380(17) Uani 1 1 d . . . . .
N63 N 0.8795(4) -0.0550(7) 0.6101(3) 0.055(3) Uani 1 1 d . . . . .
N64 N 0.8169(3) 0.5079(7) 0.4763(4) 0.048(2) Uani 1 1 d . . . . .
N65 N 0.6699(3) -0.0284(7) 0.3548(4) 0.054(3) Uani 1 1 d . . . . .
N66 N 0.8183(3) 0.1778(7) 0.5025(3) 0.0415(18) Uani 1 1 d . . . . .
N67 N 0.7662(2) 0.1914(7) 0.4407(3) 0.0398(18) Uani 1 1 d . . . . .
N68 N 0.7798(3) 0.0503(6) 0.4777(3) 0.0419(18) Uani 1 1 d . . . . .
N69 N 0.5801(3) -0.0072(7) 0.3069(3) 0.048(2) Uani 1 1 d . . . . .
N70 N 0.3624(3) 0.1609(8) 0.4330(4) 0.052(2) Uani 1 1 d . U . . .
N71 N 0.4328(3) 0.5172(8) 0.2020(3) 0.047(2) Uani 1 1 d . . . . .
N72 N 0.4617(3) 0.1458(7) 0.3386(3) 0.0428(18) Uani 1 1 d . . . . .
N73 N 0.4248(2) 0.2753(6) 0.3124(3) 0.0394(17) Uani 1 1 d . . . . .
N74 N 0.4760(2) 0.2262(7) 0.2785(3) 0.0384(16) Uani 1 1 d . . . . .
C101 C 0.8518(3) 1.0971(7) 1.0818(3) 0.042(2) Uani 1 1 d . . . . .
H101 H 0.8474 1.1589 1.0866 0.051 Uiso 1 1 calc R U . . .
C102 C 0.8278(3) 1.0544(7) 1.0467(3) 0.042(2) Uani 1 1 d . . . . .
H102 H 0.8075 1.0858 1.0275 0.050 Uiso 1 1 calc R U . . .
C103 C 0.8346(3) 0.9627(7) 1.0404(3) 0.041(2) Uani 1 1 d . . . . .
C104 C 0.8647(5) 0.9201(10) 1.0691(5) 0.076(5) Uani 1 1 d . . . . .
H104 H 0.8694 0.8578 1.0662 0.091 Uiso 1 1 calc R U . . .
C105 C 0.8875(5) 0.9696(11) 1.1019(5) 0.080(5) Uani 1 1 d . . . . .
H105 H 0.9093 0.9417 1.1203 0.095 Uiso 1 1 calc R U . . .
C106 C 0.6753(3) 0.9426(9) 0.8524(4) 0.051(3) Uani 1 1 d . . . . .
H106 H 0.6596 0.9099 0.8290 0.061 Uiso 1 1 calc R U . . .
C107 C 0.7038(4) 0.8966(9) 0.8819(4) 0.055(3) Uani 1 1 d . . . . .
H107 H 0.7062 0.8334 0.8796 0.067 Uiso 1 1 calc R U . . .
C108 C 0.7284(3) 0.9424(7) 0.9141(3) 0.0346(18) Uani 1 1 d . . . . .
C109 C 0.7223(3) 1.0349(8) 0.9172(4) 0.050(3) Uani 1 1 d . . . . .
H109 H 0.7387 1.0696 0.9393 0.060 Uiso 1 1 calc R U . . .
C110 C 0.6923(3) 1.0747(9) 0.8879(4) 0.052(3) Uani 1 1 d . . . . .
H110 H 0.6879 1.1371 0.8907 0.063 Uiso 1 1 calc R U . . .
C111 C 0.8411(4) 0.5520(8) 1.0022(6) 0.066(4) Uani 1 1 d . . . . .
H111 H 0.8624 0.5283 1.0231 0.080 Uiso 1 1 calc R U . . .
C112 C 0.8359(4) 0.6448(9) 0.9997(6) 0.062(4) Uani 1 1 d . . . . .
H112 H 0.8543 0.6833 1.0175 0.074 Uiso 1 1 calc R U . . .
C113 C 0.8040(3) 0.6800(7) 0.9715(4) 0.0374(19) Uani 1 1 d . . . . .
C114 C 0.7786(4) 0.6190(8) 0.9449(4) 0.048(2) Uani 1 1 d . . . . .
H114 H 0.7561 0.6398 0.9246 0.058 Uiso 1 1 calc R U . . .
C115 C 0.7869(4) 0.5279(8) 0.9489(4) 0.054(3) Uani 1 1 d . . . . .
H115 H 0.7698 0.4873 0.9308 0.065 Uiso 1 1 calc R U . . .
C116 C 0.8107(3) 0.9101(7) 1.0036(3) 0.0353(18) Uani 1 1 d . . . . .
C117 C 0.7613(3) 0.8997(7) 0.9450(3) 0.0352(18) Uani 1 1 d . . . . .
C118 C 0.7962(3) 0.7788(6) 0.9702(3) 0.0341(17) Uani 1 1 d . . . . .
C119 C 0.8984(4) 0.3772(11) 0.9388(4) 0.062(3) Uani 1 1 d . . . . .
H119 H 0.9080 0.4126 0.9642 0.075 Uiso 1 1 calc R U . . .
C120 C 0.9224(4) 0.3617(13) 0.9087(5) 0.073(4) Uani 1 1 d . . . . .
H120 H 0.9484 0.3844 0.9139 0.087 Uiso 1 1 calc R U . . .
C121 C 0.9079(3) 0.3133(7) 0.8716(3) 0.0350(17) Uani 1 1 d . . . . .
C122 C 0.8716(3) 0.2744(10) 0.8662(4) 0.053(3) Uani 1 1 d . . . . .
H122 H 0.8618 0.2379 0.8412 0.064 Uiso 1 1 calc R U . . .
C123 C 0.8492(4) 0.2895(12) 0.8982(4) 0.061(3) Uani 1 1 d . . . . .
H123 H 0.8245 0.2613 0.8953 0.073 Uiso 1 1 calc R U . . .
C124 C 1.0629(3) 0.4642(8) 0.7707(4) 0.045(2) Uani 1 1 d . . . . .
H124 H 1.0730 0.4717 0.7448 0.054 Uiso 1 1 calc R U . . .
C125 C 1.0311(3) 0.4081(9) 0.7692(3) 0.044(2) Uani 1 1 d . . . . .
H125 H 1.0199 0.3767 0.7430 0.053 Uiso 1 1 calc R U . . .
C126 C 1.0160(3) 0.3990(8) 0.8067(3) 0.039(2) Uani 1 1 d . . . . .
C127 C 1.0337(5) 0.4444(15) 0.8447(4) 0.076(5) Uani 1 1 d . . . . .
H127 H 1.0242 0.4391 0.8711 0.091 Uiso 1 1 calc R U . . .
C128 C 1.0655(5) 0.4973(15) 0.8429(5) 0.079(6) Uani 1 1 d . . . . .
H128 H 1.0778 0.5279 0.8689 0.095 Uiso 1 1 calc R U . . .
C129 C 0.9051(6) 0.0032(13) 0.7269(7) 0.083(6) Uani 1 1 d . . . . .
H129 H 0.8832 -0.0348 0.7259 0.100 Uiso 1 1 calc R U . . .
C130 C 0.9101(4) 0.0806(11) 0.7548(5) 0.065(4) Uani 1 1 d . . . . .
H130 H 0.8920 0.0939 0.7729 0.078 Uiso 1 1 calc R U . . .
C131 C 0.9421(3) 0.1357(8) 0.7545(3) 0.043(2) Uani 1 1 d . . . . .
C132 C 0.9679(3) 0.1133(8) 0.7299(3) 0.042(2) Uani 1 1 d . . . . .
H132 H 0.9903 0.1496 0.7308 0.050 Uiso 1 1 calc R U . . .
C133 C 0.9624(3) 0.0383(9) 0.7034(3) 0.046(2) Uani 1 1 d . . . . .
H133 H 0.9807 0.0244 0.6856 0.055 Uiso 1 1 calc R U . . .
C134 C 0.9325(2) 0.2974(7) 0.8378(3) 0.0362(19) Uani 1 1 d . . . . .
C135 C 0.9825(2) 0.3394(7) 0.8072(3) 0.0339(17) Uani 1 1 d . . . . .
C136 C 0.9473(3) 0.2175(7) 0.7826(3) 0.0347(18) Uani 1 1 d . . . . .
C137 C 0.8848(7) 0.0323(11) 0.6033(8) 0.121(11) Uani 1 1 d . . . . .
H137 H 0.9050 0.0625 0.6232 0.145 Uiso 1 1 calc R U . . .
C138 C 0.8629(6) 0.0810(11) 0.5698(6) 0.097(8) Uani 1 1 d . . . . .
H138 H 0.8682 0.1429 0.5665 0.116 Uiso 1 1 calc R U . . .
C139 C 0.8330(3) 0.0394(8) 0.5408(4) 0.045(2) Uani 1 1 d . . . . .
C140 C 0.8275(3) -0.0491(8) 0.5463(4) 0.046(2) Uani 1 1 d . . . . .
H140 H 0.8078 -0.0801 0.5261 0.055 Uiso 1 1 calc R U . . .
C141 C 0.8502(4) -0.0953(8) 0.5814(4) 0.049(3) Uani 1 1 d . . . . .
H141 H 0.8450 -0.1570 0.5853 0.059 Uiso 1 1 calc R U . . .
C142 C 0.7852(4) 0.4742(9) 0.4483(4) 0.051(3) Uani 1 1 d . . . . .
H142 H 0.7674 0.5143 0.4307 0.062 Uiso 1 1 calc R U . . .
C143 C 0.7781(4) 0.3818(9) 0.4448(4) 0.055(3) Uani 1 1 d . . . . .
H143 H 0.7564 0.3593 0.4238 0.066 Uiso 1 1 calc R U . . .
C144 C 0.8019(3) 0.3254(8) 0.4712(3) 0.040(2) Uani 1 1 d . . . . .
C145 C 0.8337(4) 0.3591(10) 0.5009(5) 0.065(4) Uani 1 1 d . . . . .
H145 H 0.8504 0.3201 0.5205 0.077 Uiso 1 1 calc R U . . .
C146 C 0.8406(4) 0.4503(11) 0.5018(5) 0.067(4) Uani 1 1 d . . . . .
H146 H 0.8632 0.4729 0.5213 0.080 Uiso 1 1 calc R U . . .
C147 C 0.6924(5) -0.0730(10) 0.3872(5) 0.066(4) Uani 1 1 d . . . . .
H147 H 0.6886 -0.1358 0.3896 0.079 Uiso 1 1 calc R U . . .
C148 C 0.7216(4) -0.0309(9) 0.4179(4) 0.060(3) Uani 1 1 d . . . . .
H148 H 0.7367 -0.0642 0.4416 0.072 Uiso 1 1 calc R U . . .
C149 C 0.7284(3) 0.0585(8) 0.4136(3) 0.041(2) Uani 1 1 d . . . . .
C150 C 0.7049(4) 0.1050(9) 0.3787(4) 0.054(3) Uani 1 1 d . . . . .
H150 H 0.7086 0.1675 0.3750 0.065 Uiso 1 1 calc R U . . .
C151 C 0.6764(5) 0.0594(11) 0.3498(6) 0.076(5) Uani 1 1 d . . . . .
H151 H 0.6609 0.0908 0.3257 0.091 Uiso 1 1 calc R U . . .
C152 C 0.8088(3) 0.0929(8) 0.5052(3) 0.040(2) Uani 1 1 d . . . . .
C153 C 0.7954(3) 0.2270(8) 0.4712(3) 0.040(2) Uani 1 1 d . . . . .
C154 C 0.7594(3) 0.1052(7) 0.4457(3) 0.0362(19) Uani 1 1 d . . . . .
C155 C 0.5674(4) 0.0065(14) 0.3432(4) 0.066(4) Uani 1 1 d . . . . .
H155 H 0.5807 -0.0213 0.3696 0.080 Uiso 1 1 calc R U . . .
C156 C 0.5357(4) 0.0590(12) 0.3446(4) 0.063(3) Uani 1 1 d . . . . .
H156 H 0.5273 0.0669 0.3716 0.075 Uiso 1 1 calc R U . . .
C157 C 0.5160(3) 0.1006(8) 0.3069(3) 0.039(2) Uani 1 1 d . . . . .
C158 C 0.5306(3) 0.0907(9) 0.2690(4) 0.048(2) Uani 1 1 d . . . . .
H158 H 0.5188 0.1208 0.2426 0.057 Uiso 1 1 calc R U . . .
C159 C 0.5630(3) 0.0355(10) 0.2704(4) 0.050(3) Uani 1 1 d . . . . .
H159 H 0.5731 0.0282 0.2445 0.061 Uiso 1 1 calc R U . . .
C160 C 0.3528(5) 0.2175(13) 0.4004(6) 0.080(3) Uani 1 1 d . U . . .
H160 H 0.3285 0.2477 0.3972 0.096 Uiso 1 1 calc R U . . .
C161 C 0.3754(5) 0.2360(13) 0.3706(6) 0.079(3) Uani 1 1 d . U . . .
H161 H 0.3680 0.2825 0.3497 0.095 Uiso 1 1 calc R U . . .
C162 C 0.4083(4) 0.1881(10) 0.3710(4) 0.056(3) Uani 1 1 d . U . . .
C163 C 0.4152(6) 0.1177(12) 0.4007(6) 0.084(4) Uani 1 1 d . U . . .
H163 H 0.4375 0.0803 0.4029 0.101 Uiso 1 1 calc R U . . .
C164 C 0.3883(5) 0.1036(12) 0.4272(6) 0.083(3) Uani 1 1 d . U . . .
H164 H 0.3892 0.0477 0.4420 0.099 Uiso 1 1 calc R U . . .
C165 C 0.4641(3) 0.4641(8) 0.2050(3) 0.042(2) Uani 1 1 d . . . . .
H165 H 0.4834 0.4806 0.1889 0.050 Uiso 1 1 calc R U . . .
C166 C 0.4700(3) 0.3878(8) 0.2297(3) 0.042(2) Uani 1 1 d . . . . .
H166 H 0.4920 0.3507 0.2296 0.051 Uiso 1 1 calc R U . . .
C167 C 0.4424(3) 0.3650(7) 0.2555(3) 0.0366(18) Uani 1 1 d . . . . .
C168 C 0.4099(4) 0.4194(11) 0.2517(4) 0.057(3) Uani 1 1 d . . . . .
H168 H 0.3899 0.4050 0.2672 0.068 Uiso 1 1 calc R U . . .
C169 C 0.4066(4) 0.4939(10) 0.2257(4) 0.057(3) Uani 1 1 d . . . . .
H169 H 0.3845 0.5314 0.2244 0.068 Uiso 1 1 calc R U . . .
C170 C 0.4823(3) 0.1589(8) 0.3077(3) 0.040(2) Uani 1 1 d . . . . .
C171 C 0.4329(3) 0.2025(8) 0.3388(3) 0.041(2) Uani 1 1 d . . . . .
C172 C 0.4475(3) 0.2834(8) 0.2832(3) 0.038(2) Uani 1 1 d . . . . .
C301 C 0.7748(11) 0.586(3) 0.8294(15) 0.109(11) Uani 0.520(9) 1 d D U P G 1
H30A H 0.7937 0.5446 0.8212 0.163 Uiso 0.520(9) 1 calc R U P G 1
H30B H 0.7677 0.6321 0.8064 0.163 Uiso 0.520(9) 1 calc R U P G 1
H30C H 0.7865 0.6156 0.8574 0.163 Uiso 0.520(9) 1 calc R U P G 1
C302 C 0.7366(9) 0.533(3) 0.8347(11) 0.100(7) Uani 0.520(9) 1 d D U P G 1
C303 C 0.7087(9) 0.559(4) 0.8439(11) 0.109(10) Uani 0.520(9) 1 d D U P G 1
H30D H 0.6895 0.5179 0.8493 0.130 Uiso 0.520(9) 1 calc R U P G 1
H30E H 0.7047 0.6217 0.8462 0.130 Uiso 0.520(9) 1 calc R U P G 1
C304 C 0.7429(9) 0.428(3) 0.8310(13) 0.118(8) Uani 0.520(9) 1 d D U P G 1
H304 H 0.7688 0.4110 0.8497 0.141 Uiso 0.520(9) 1 calc R U P G 1
C305 C 0.7117(13) 0.372(4) 0.8445(18) 0.135(11) Uani 0.520(9) 1 d D U P G 1
H30F H 0.6852 0.3929 0.8301 0.162 Uiso 0.520(9) 1 calc R U P G 1
H30G H 0.7142 0.3720 0.8768 0.162 Uiso 0.520(9) 1 calc R U P G 1
C306 C 0.7209(14) 0.282(4) 0.8275(17) 0.142(10) Uani 0.520(9) 1 d D U P G 1
H30H H 0.6978 0.2415 0.8227 0.171 Uiso 0.520(9) 1 calc R U P G 1
H30I H 0.7428 0.2522 0.8479 0.171 Uiso 0.520(9) 1 calc R U P G 1
C307 C 0.7329(12) 0.309(4) 0.7812(16) 0.143(9) Uani 0.520(9) 1 d D U P G 1
C308 C 0.7675(16) 0.232(5) 0.773(2) 0.170(15) Uani 0.520(9) 1 d D U P G 1
H30J H 0.7570 0.1711 0.7738 0.254 Uiso 0.520(9) 1 calc R U P G 1
H30K H 0.7740 0.2426 0.7442 0.254 Uiso 0.520(9) 1 calc R U P G 1
H30L H 0.7910 0.2385 0.7962 0.254 Uiso 0.520(9) 1 calc R U P G 1
C309 C 0.6986(12) 0.333(4) 0.7458(16) 0.147(9) Uani 0.520(9) 1 d D U P G 1
H309 H 0.6735 0.3169 0.7546 0.176 Uiso 0.520(9) 1 calc R U P G 1
C310 C 0.7027(18) 0.283(4) 0.7045(18) 0.161(12) Uani 0.520(9) 1 d D U P G 1
H31A H 0.6775 0.2609 0.6870 0.194 Uiso 0.520(9) 1 calc R U P G 1
H31B H 0.7220 0.2334 0.7103 0.194 Uiso 0.520(9) 1 calc R U P G 1
C311 C 0.7202(17) 0.377(4) 0.6816(18) 0.152(12) Uani 0.520(9) 1 d D U P G 1
H31C H 0.7490 0.3799 0.6879 0.183 Uiso 0.520(9) 1 calc R U P G 1
H31D H 0.7098 0.3820 0.6494 0.183 Uiso 0.520(9) 1 calc R U P G 1
C312 C 0.7043(14) 0.441(4) 0.7048(15) 0.148(10) Uani 0.520(9) 1 d D U P G 1
H312 H 0.6778 0.4590 0.6885 0.178 Uiso 0.520(9) 1 calc R U P G 1
C313 C 0.7353(18) 0.517(5) 0.703(2) 0.160(17) Uani 0.520(9) 1 d D U P G 1
H31E H 0.7366 0.5288 0.6721 0.240 Uiso 0.520(9) 1 calc R U P G 1
H31F H 0.7274 0.5723 0.7160 0.240 Uiso 0.520(9) 1 calc R U P G 1
H31G H 0.7610 0.4983 0.7193 0.240 Uiso 0.520(9) 1 calc R U P G 1
C314 C 0.7051(10) 0.431(3) 0.7481(14) 0.134(9) Uani 0.520(9) 1 d D U P G 1
H314 H 0.6856 0.4671 0.7601 0.161 Uiso 0.520(9) 1 calc R U P G 1
C315 C 0.7430(9) 0.406(4) 0.7811(13) 0.129(8) Uani 0.520(9) 1 d D U P G 1
H315 H 0.7678 0.4197 0.7714 0.155 Uiso 0.520(9) 1 calc R U P G 1
C401 C 0.7401(14) 0.112(4) 0.6649(14) 0.141(14) Uani 0.480(9) 1 d D U P G 2
H40A H 0.7177 0.0923 0.6768 0.211 Uiso 0.480(9) 1 calc R U P G 2
H40B H 0.7539 0.1600 0.6836 0.211 Uiso 0.480(9) 1 calc R U P G 2
H40C H 0.7308 0.1351 0.6349 0.211 Uiso 0.480(9) 1 calc R U P G 2
C402 C 0.7689(10) 0.030(3) 0.6638(10) 0.123(10) Uani 0.480(9) 1 d D U P G 2
C403 C 0.7975(10) 0.029(4) 0.6520(11) 0.128(12) Uani 0.480(9) 1 d D U P G 2
H40D H 0.8069 0.0822 0.6411 0.154 Uiso 0.480(9) 1 calc R U P G 2
H40E H 0.8120 -0.0252 0.6532 0.154 Uiso 0.480(9) 1 calc R U P G 2
C404 C 0.7542(10) -0.058(4) 0.6847(12) 0.130(10) Uani 0.480(9) 1 d D U P G 2
H404 H 0.7263 -0.0713 0.6710 0.156 Uiso 0.480(9) 1 calc R U P G 2
C405 C 0.7794(13) -0.138(4) 0.6812(14) 0.142(11) Uani 0.480(9) 1 d D U P G 2
H40F H 0.8075 -0.1241 0.6917 0.170 Uiso 0.480(9) 1 calc R U P G 2
H40G H 0.7750 -0.1614 0.6507 0.170 Uiso 0.480(9) 1 calc R U P G 2
C406 C 0.7645(16) -0.201(4) 0.7118(15) 0.153(11) Uani 0.480(9) 1 d D U P G 2
H40H H 0.7829 -0.2511 0.7215 0.183 Uiso 0.480(9) 1 calc R U P G 2
H40I H 0.7385 -0.2258 0.6983 0.183 Uiso 0.480(9) 1 calc R U P G 2
C407 C 0.7623(13) -0.133(5) 0.7519(14) 0.145(10) Uani 0.480(9) 1 d D U P G 2
C408 C 0.7277(17) -0.176(5) 0.7781(19) 0.158(16) Uani 0.480(9) 1 d D U P G 2
H40J H 0.7343 -0.2381 0.7867 0.236 Uiso 0.480(9) 1 calc R U P G 2
H40K H 0.7270 -0.1402 0.8045 0.236 Uiso 0.480(9) 1 calc R U P G 2
H40L H 0.7020 -0.1738 0.7582 0.236 Uiso 0.480(9) 1 calc R U P G 2
C409 C 0.8008(14) -0.103(5) 0.7796(15) 0.156(11) Uani 0.480(9) 1 d D U P G 2
H409 H 0.8230 -0.1402 0.7737 0.188 Uiso 0.480(9) 1 calc R U P G 2
C410 C 0.7964(18) -0.111(4) 0.8278(14) 0.161(13) Uani 0.480(9) 1 d D U P G 2
H41A H 0.8206 -0.1318 0.8479 0.194 Uiso 0.480(9) 1 calc R U P G 2
H41B H 0.7740 -0.1487 0.8313 0.194 Uiso 0.480(9) 1 calc R U P G 2
C411 C 0.7878(18) 0.003(5) 0.8329(15) 0.159(13) Uani 0.480(9) 1 d D U P G 2
H41C H 0.7596 0.0177 0.8268 0.191 Uiso 0.480(9) 1 calc R U P G 2
H41D H 0.8007 0.0271 0.8621 0.191 Uiso 0.480(9) 1 calc R U P G 2
C412 C 0.8058(13) 0.032(4) 0.7997(12) 0.146(11) Uani 0.480(9) 1 d D U P G 2
H412 H 0.8343 0.0424 0.8116 0.175 Uiso 0.480(9) 1 calc R U P G 2
C413 C 0.7842(14) 0.125(4) 0.7897(16) 0.148(13) Uani 0.480(9) 1 d D U P G 2
H41E H 0.7874 0.1595 0.8169 0.222 Uiso 0.480(9) 1 calc R U P G 2
H41F H 0.7954 0.1577 0.7680 0.222 Uiso 0.480(9) 1 calc R U P G 2
H41G H 0.7564 0.1139 0.7779 0.222 Uiso 0.480(9) 1 calc R U P G 2
C414 C 0.8004(11) -0.013(4) 0.7611(11) 0.138(10) Uani 0.480(9) 1 d D U P G 2
H414 H 0.8201 -0.0008 0.7427 0.166 Uiso 0.480(9) 1 calc R U P G 2
C415 C 0.7593(10) -0.039(4) 0.7355(11) 0.130(9) Uani 0.480(9) 1 d D U P G 2
H415 H 0.7375 -0.0038 0.7436 0.156 Uiso 0.480(9) 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_
_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
N71 Zn1A N51 97.4(4) 3_556 .
N71 Zn1A I22A 108.8(3) 3_556 .
N51 Zn1A I22A 104.6(3) . .
N71 Zn1A I21A 104.5(3) 3_556 .
N51 Zn1A I21A 108.7(3) . .
I22A Zn1A I21A 128.54(10) . .
N71 Zn1B N51 99.0(10) 3_556 .
N71 Zn1B I21B 114.7(8) 3_556 .
N51 Zn1B I21B 113.5(8) . .
N71 Zn1B I22B 99.4(8) 3_556 .
N51 Zn1B I22B 96.2(7) . .
I21B Zn1B I22B 128.9(9) . .
N57 Zn2 N53 101.5(4) . .
N57 Zn2 I23B 110.8(4) . .
N53 Zn2 I23B 108.7(3) . .
N57 Zn2 I24A 106.7(3) . .
N53 Zn2 I24A 111.1(3) . .
N57 Zn2 I23A 106.2(3) . .
N53 Zn2 I23A 105.6(3) . .
I24A Zn2 I23A 123.48(8) . .
N57 Zn2 I24B 103.0(3) . .
N53 Zn2 I24B 102.8(3) . .
I23B Zn2 I24B 127.1(2) . .
N58 Zn3 N52 100.6(4) . 3_545
N58 Zn3 I25B 122.3(9) . .
N52 Zn3 I25B 111.6(7) 3_545 .
N58 Zn3 I26A 107.9(3) . .
N52 Zn3 I26A 107.7(3) 3_545 .
N58 Zn3 I25A 105.5(3) . .
N52 Zn3 I25A 106.0(3) 3_545 .
I26A Zn3 I25A 126.16(8) . .
N58 Zn3 I26B 105.6(10) . .
N52 Zn3 I26B 99.5(8) 3_545 .
I25B Zn3 I26B 114.1(13) . .
N63 Zn4A N59 96.6(4) . .
N63 Zn4A I28A 110.4(4) . .
N59 Zn4A I28A 104.4(3) . .
N63 Zn4A I27A 104.3(4) . .
N59 Zn4A I27A 109.4(3) . .
I28A Zn4A I27A 127.58(10) . .
N59 Zn4B N63 97.7(7) . .
N59 Zn4B I28B 116.1(6) . .
N63 Zn4B I28B 119.6(7) . .
N59 Zn4B I27B 97.6(6) . .
N63 Zn4B I27B 92.6(6) . .
I28B Zn4B I27B 127.1(6) . .
N70 Zn5 N64 102.7(5) 3 .
N70 Zn5 I29B 115.1(6) 3 .
N64 Zn5 I29B 111.3(5) . .
N70 Zn5 I30A 105.0(3) 3 .
N64 Zn5 I30A 110.4(3) . .
N70 Zn5 I29A 107.2(3) 3 .
N64 Zn5 I29A 105.6(3) . .
I30A Zn5 I29A 123.85(7) . .
N70 Zn5 I30B 99.6(4) 3 .
N64 Zn5 I30B 102.5(5) . .
I29B Zn5 I30B 123.1(5) . .
N69 Zn6 N65 101.8(4) . .
N69 Zn6 I32B 114.4(4) . .
N65 Zn6 I32B 105.8(4) . .
N69 Zn6 I31A 105.2(3) . .
N65 Zn6 I31A 108.8(4) . .
N69 Zn6 I32A 104.1(3) . .
N65 Zn6 I32A 108.3(4) . .
I31A Zn6 I32A 125.88(19) . .
N69 Zn6 I31B 108.0(4) . .
N65 Zn6 I31B 101.8(4) . .
I32B Zn6 I31B 122.2(4) . .
C101 N51 C105 119.2(10) . .
C101 N51 Zn1B 119.7(10) . .
C105 N51 Zn1B 121.1(10) . .
C101 N51 Zn1A 124.0(8) . .
C105 N51 Zn1A 116.1(8) . .
C106 N52 C110 117.5(10) . .
C106 N52 Zn3 120.7(7) . 3_455
C110 N52 Zn3 121.6(8) . 3_455
C115 N53 C111 118.7(10) . .
C115 N53 Zn2 124.0(8) . .
C111 N53 Zn2 117.3(8) . .
C116 N54 C117 115.4(9) . .
C118 N55 C117 113.1(8) . .
C118 N56 C116 112.9(8) . .
C119 N57 C123 119.9(10) . .
C119 N57 Zn2 118.9(8) . .
C123 N57 Zn2 120.6(8) . .
C128 N58 C124 117.7(10) . .
C128 N58 Zn3 119.7(8) . .
C124 N58 Zn3 122.7(8) . .
C129 N59 C133 120.4(11) . .
C129 N59 Zn4B 104.5(10) . .
C133 N59 Zn4B 134.7(9) . .
C129 N59 Zn4A 119.2(9) . .
C133 N59 Zn4A 120.0(8) . .
C135 N60 C134 112.8(8) . .
C136 N61 C135 114.3(8) . .
C134 N62 C136 114.3(9) . .
C137 N63 C141 116.1(11) . .
C137 N63 Zn4B 124.2(10) . .
C141 N63 Zn4B 119.2(10) . .
C137 N63 Zn4A 119.0(10) . .
C141 N63 Zn4A 124.4(9) . .
C146 N64 C142 117.8(12) . .
C146 N64 Zn5 118.6(9) . .
C142 N64 Zn5 123.6(9) . .
C147 N65 C151 119.2(11) . .
C147 N65 Zn6 121.5(9) . .
C151 N65 Zn6 119.2(9) . .
C152 N66 C153 116.7(10) . .
C154 N67 C153 115.3(9) . .
C152 N68 C154 112.9(10) . .
C155 N69 C159 119.0(11) . .
C155 N69 Zn6 118.3(9) . .
C159 N69 Zn6 122.7(9) . .
C164 N70 C160 113.2(12) . .
C164 N70 Zn5 121.5(9) . 3_445
C160 N70 Zn5 123.7(9) . 3_445
C169 N71 C165 117.0(10) . .
C169 N71 Zn1B 108.1(10) . 3_444
C165 N71 Zn1B 134.6(9) . 3_444
C169 N71 Zn1A 120.7(8) . 3_444
C165 N71 Zn1A 121.9(7) . 3_444
C171 N72 C170 116.1(10) . .
C172 N73 C171 113.8(9) . .
C170 N74 C172 114.9(9) . .
N51 C101 C102 123.2(10) . .
N51 C101 H101 118.4 . .
C102 C101 H101 118.4 . .
C101 C102 C103 117.5(10) . .
C101 C102 H102 121.3 . .
C103 C102 H102 121.3 . .
C104 C103 C102 119.1(10) . .
C104 C103 C116 118.8(10) . .
C102 C103 C116 122.1(10) . .
C105 C104 C103 118.5(13) . .
C105 C104 H104 120.7 . .
C103 C104 H104 120.7 . .
N51 C105 C104 122.4(12) . .
N51 C105 H105 118.8 . .
C104 C105 H105 118.8 . .
N52 C106 C107 123.3(10) . .
N52 C106 H106 118.3 . .
C107 C106 H106 118.3 . .
C108 C107 C106 119.7(12) . .
C108 C107 H107 120.1 . .
C106 C107 H107 120.1 . .
C107 C108 C109 117.5(10) . .
C107 C108 C117 123.3(10) . .
C109 C108 C117 119.2(9) . .
C110 C109 C108 119.1(10) . .
C110 C109 H109 120.5 . .
C108 C109 H109 120.5 . .
N52 C110 C109 122.8(12) . .
N52 C110 H110 118.6 . .
C109 C110 H110 118.6 . .
N53 C111 C112 122.3(12) . .
N53 C111 H111 118.8 . .
C112 C111 H111 118.8 . .
C113 C112 C111 119.6(12) . .
C113 C112 H112 120.2 . .
C111 C112 H112 120.2 . .
C112 C113 C114 117.2(10) . .
C112 C113 C118 120.9(10) . .
C114 C113 C118 121.9(10) . .
C115 C114 C113 118.8(11) . .
C115 C114 H114 120.6 . .
C113 C114 H114 120.6 . .
N53 C115 C114 123.3(11) . .
N53 C115 H115 118.3 . .
C114 C115 H115 118.3 . .
N54 C116 N56 125.4(9) . .
N54 C116 C103 118.7(9) . .
N56 C116 C103 115.8(9) . .
N54 C117 N55 125.0(9) . .
N54 C117 C108 117.3(9) . .
N55 C117 C108 117.5(9) . .
N55 C118 N56 127.7(9) . .
N55 C118 C113 119.4(9) . .
N56 C118 C113 112.8(9) . .
N57 C119 C120 121.5(11) . .
N57 C119 H119 119.3 . .
C120 C119 H119 119.3 . .
C121 C120 C119 118.7(12) . .
C121 C120 H120 120.7 . .
C119 C120 H120 120.7 . .
C120 C121 C122 120.1(10) . .
C120 C121 C134 120.1(10) . .
C122 C121 C134 119.7(9) . .
C121 C122 C123 118.8(11) . .
C121 C122 H122 120.6 . .
C123 C122 H122 120.6 . .
N57 C123 C122 120.7(12) . .
N57 C123 H123 119.6 . .
C122 C123 H123 119.6 . .
N58 C124 C125 122.9(10) . .
N58 C124 H124 118.5 . .
C125 C124 H124 118.5 . .
C126 C125 C124 118.4(10) . .
C126 C125 H125 120.8 . .
C124 C125 H125 120.8 . .
C125 C126 C127 119.2(11) . .
C125 C126 C135 120.8(9) . .
C127 C126 C135 120.0(10) . .
C128 C127 C126 117.8(12) . .
C128 C127 H127 121.1 . .
C126 C127 H127 121.1 . .
N58 C128 C127 124.1(12) . .
N58 C128 H128 117.9 . .
C127 C128 H128 117.9 . .
N59 C129 C130 120.4(14) . .
N59 C129 H129 119.8 . .
C130 C129 H129 119.8 . .
C131 C130 C129 118.0(12) . .
C131 C130 H130 121.0 . .
C129 C130 H130 121.0 . .
C132 C131 C130 119.7(11) . .
C132 C131 C136 121.5(10) . .
C130 C131 C136 118.8(10) . .
C131 C132 C133 121.0(11) . .
C131 C132 H132 119.5 . .
C133 C132 H132 119.5 . .
N59 C133 C132 120.5(11) . .
N59 C133 H133 119.7 . .
C132 C133 H133 119.7 . .
N62 C134 N60 126.8(9) . .
N62 C134 C121 117.7(9) . .
N60 C134 C121 115.6(9) . .
N61 C135 N60 126.0(9) . .
N61 C135 C126 117.8(8) . .
N60 C135 C126 116.1(8) . .
N61 C136 N62 125.6(9) . .
N61 C136 C131 116.6(9) . .
N62 C136 C131 117.8(9) . .
N63 C137 C138 124.4(14) . .
N63 C137 H137 117.8 . .
C138 C137 H137 117.8 . .
C137 C138 C139 119.2(14) . .
C137 C138 H138 120.4 . .
C139 C138 H138 120.4 . .
C140 C139 C138 117.8(11) . .
C140 C139 C152 123.2(10) . .
C138 C139 C152 119.0(12) . .
C139 C140 C141 120.7(10) . .
C139 C140 H140 119.7 . .
C141 C140 H140 119.7 . .
N63 C141 C140 121.9(11) . .
N63 C141 H141 119.1 . .
C140 C141 H141 119.1 . .
N64 C142 C143 121.6(12) . .
N64 C142 H142 119.2 . .
C143 C142 H142 119.2 . .
C144 C143 C142 119.4(12) . .
C144 C143 H143 120.3 . .
C142 C143 H143 120.3 . .
C143 C144 C145 119.6(12) . .
C143 C144 C153 123.0(10) . .
C145 C144 C153 117.4(10) . .
C146 C145 C144 119.0(12) . .
C146 C145 H145 120.5 . .
C144 C145 H145 120.5 . .
N64 C146 C145 122.5(12) . .
N64 C146 H146 118.7 . .
C145 C146 H146 118.7 . .
N65 C147 C148 122.1(13) . .
N65 C147 H147 119.0 . .
C148 C147 H147 119.0 . .
C149 C148 C147 119.5(12) . .
C149 C148 H148 120.3 . .
C147 C148 H148 120.3 . .
C148 C149 C150 118.1(10) . .
C148 C149 C154 120.7(10) . .
C150 C149 C154 121.1(11) . .
C151 C150 C149 119.3(13) . .
C151 C150 H150 120.3 . .
C149 C150 H150 120.3 . .
N65 C151 C150 121.7(13) . .
N65 C151 H151 119.2 . .
C150 C151 H151 119.2 . .
N66 C152 N68 125.7(10) . .
N66 C152 C139 116.9(10) . .
N68 C152 C139 117.4(10) . .
N66 C153 N67 123.1(11) . .
N66 C153 C144 118.2(10) . .
N67 C153 C144 118.7(10) . .
N67 C154 N68 126.0(10) . .
N67 C154 C149 120.0(10) . .
N68 C154 C149 113.9(10) . .
N69 C155 C156 122.7(12) . .
N69 C155 H155 118.6 . .
C156 C155 H155 118.6 . .
C155 C156 C157 119.9(12) . .
C155 C156 H156 120.1 . .
C157 C156 H156 120.1 . .
C156 C157 C158 117.7(10) . .
C156 C157 C170 121.0(10) . .
C158 C157 C170 121.1(9) . .
C157 C158 C159 118.6(11) . .
C157 C158 H158 120.7 . .
C159 C158 H158 120.7 . .
N69 C159 C158 121.8(11) . .
N69 C159 H159 119.1 . .
C158 C159 H159 119.1 . .
N70 C160 C161 124.4(14) . .
N70 C160 H160 117.8 . .
C161 C160 H160 117.8 . .
C162 C161 C160 120.1(14) . .
C162 C161 H161 120.0 . .
C160 C161 H161 120.0 . .
C161 C162 C163 115.7(12) . .
C161 C162 C171 122.7(11) . .
C163 C162 C171 121.3(11) . .
C164 C163 C162 117.7(13) . .
C164 C163 H163 121.2 . .
C162 C163 H163 121.2 . .
N70 C164 C163 124.6(13) . .
N70 C164 H164 117.7 . .
C163 C164 H164 117.7 . .
N71 C165 C166 123.8(10) . .
N71 C165 H165 118.1 . .
C166 C165 H165 118.1 . .
C165 C166 C167 118.6(10) . .
C165 C166 H166 120.7 . .
C167 C166 H166 120.7 . .
C168 C167 C166 117.1(10) . .
C168 C167 C172 121.8(10) . .
C166 C167 C172 120.9(9) . .
C169 C168 C167 119.5(11) . .
C169 C168 H168 120.2 . .
C167 C168 H168 120.2 . .
N71 C169 C168 123.8(11) . .
N71 C169 H169 118.1 . .
C168 C169 H169 118.1 . .
N72 C170 N74 124.1(10) . .
N72 C170 C157 118.8(10) . .
N74 C170 C157 116.9(9) . .
N72 C171 N73 125.3(10) . .
N72 C171 C162 118.0(10) . .
N73 C171 C162 116.6(10) . .
N73 C172 N74 125.5(10) . .
N73 C172 C167 117.1(9) . .
N74 C172 C167 117.3(9) . .
C302 C301 H30A 109.5 . .
C302 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
C302 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
C303 C302 C304 119(4) . .
C303 C302 C301 129(4) . .
C304 C302 C301 111(3) . .
C302 C303 H30D 120.0 . .
C302 C303 H30E 120.0 . .
H30D C303 H30E 120.0 . .
C305 C304 C315 108(3) . .
C305 C304 C302 114(3) . .
C315 C304 C302 108(4) . .
C305 C304 H304 109.0 . .
C315 C304 H304 109.0 . .
C302 C304 H304 109.0 . .
C304 C305 C306 100(3) . .
C304 C305 H30F 111.7 . .
C306 C305 H30F 111.7 . .
C304 C305 H30G 111.7 . .
C306 C305 H30G 111.7 . .
H30F C305 H30G 109.5 . .
C305 C306 C307 101(4) . .
C305 C306 H30H 111.5 . .
C307 C306 H30H 111.5 . .
C305 C306 H30I 111.5 . .
C307 C306 H30I 111.5 . .
H30H C306 H30I 109.3 . .
C315 C307 C309 85(4) . .
C315 C307 C306 110(4) . .
C309 C307 C306 113(3) . .
C315 C307 C308 118(3) . .
C309 C307 C308 122(4) . .
C306 C307 C308 106(5) . .
C307 C308 H30J 109.5 . .
C307 C308 H30K 109.5 . .
H30J C308 H30K 109.5 . .
C307 C308 H30L 109.5 . .
H30J C308 H30L 109.5 . .
H30K C308 H30L 109.5 . .
C314 C309 C307 96(4) . .
C314 C309 C310 119(4) . .
C307 C309 C310 108(4) . .
C314 C309 C315 49(2) . .
C307 C309 C315 47(3) . .
C310 C309 C315 122(3) . .
C314 C309 H309 110.9 . .
C307 C309 H309 110.9 . .
C310 C309 H309 110.9 . .
C315 C309 H309 126.8 . .
C309 C310 C311 93(4) . .
C309 C310 H31A 113.1 . .
C311 C310 H31A 113.1 . .
C309 C310 H31B 113.1 . .
C311 C310 H31B 113.1 . .
H31A C310 H31B 110.5 . .
C312 C311 C310 97(4) . .
C312 C311 H31C 112.3 . .
C310 C311 H31C 112.3 . .
C312 C311 H31D 112.3 . .
C310 C311 H31D 112.3 . .
H31C C311 H31D 109.9 . .
C314 C312 C311 122(5) . .
C314 C312 C313 104(4) . .
C311 C312 C313 97(4) . .
C314 C312 H312 110.9 . .
C311 C312 H312 110.9 . .
C313 C312 H312 110.9 . .
C312 C313 H31E 109.5 . .
C312 C313 H31F 109.5 . .
H31E C313 H31F 109.5 . .
C312 C313 H31G 109.5 . .
H31E C313 H31G 109.5 . .
H31F C313 H31G 109.5 . .
C312 C314 C309 95(4) . .
C312 C314 C315 122(3) . .
C309 C314 C315 84(4) . .
C312 C314 H314 116.2 . .
C309 C314 H314 116.2 . .
C315 C314 H314 116.2 . .
C307 C315 C314 94(3) . .
C307 C315 C304 99(4) . .
C314 C315 C304 115(3) . .
C307 C315 C309 47(3) . .
C314 C315 C309 47(2) . .
C304 C315 C309 119(3) . .
C307 C315 H315 115.4 . .
C314 C315 H315 115.4 . .
C304 C315 H315 115.4 . .
C309 C315 H315 124.7 . .
C402 C401 H40A 109.5 . .
C402 C401 H40B 109.5 . .
H40A C401 H40B 109.5 . .
C402 C401 H40C 109.5 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
C403 C402 C401 128(5) . .
C403 C402 C404 120(4) . .
C401 C402 C404 112(3) . .
C402 C403 H40D 120.0 . .
C402 C403 H40E 120.0 . .
H40D C403 H40E 120.0 . .
C405 C404 C415 106(3) . .
C405 C404 C402 112(3) . .
C415 C404 C402 106(4) . .
C405 C404 H404 110.8 . .
C415 C404 H404 110.8 . .
C402 C404 H404 110.8 . .
C404 C405 C406 99(3) . .
C404 C405 H40F 111.9 . .
C406 C405 H40F 111.9 . .
C404 C405 H40G 111.9 . .
C406 C405 H40G 111.9 . .
H40F C405 H40G 109.6 . .
C405 C406 C407 99(4) . .
C405 C406 H40H 111.9 . .
C407 C406 H40H 111.9 . .
C405 C406 H40I 111.9 . .
C407 C406 H40I 111.9 . .
H40H C406 H40I 109.6 . .
C415 C407 C409 85(4) . .
C415 C407 C406 110(4) . .
C409 C407 C406 116(4) . .
C415 C407 C408 121(4) . .
C409 C407 C408 118(4) . .
C406 C407 C408 106(5) . .
C407 C408 H40J 109.5 . .
C407 C408 H40K 109.5 . .
H40J C408 H40K 109.5 . .
C407 C408 H40L 109.5 . .
H40J C408 H40L 109.5 . .
H40K C408 H40L 109.5 . .
C414 C409 C407 96(4) . .
C414 C409 C410 117(4) . .
C407 C409 C410 106(4) . .
C414 C409 C415 50(2) . .
C407 C409 C415 47(3) . .
C410 C409 C415 119(3) . .
C414 C409 H409 112.1 . .
C407 C409 H409 112.1 . .
C410 C409 H409 112.1 . .
C415 C409 H409 127.9 . .
C409 C410 C411 94(3) . .
C409 C410 H41A 112.9 . .
C411 C410 H41A 112.9 . .
C409 C410 H41B 112.9 . .
C411 C410 H41B 112.9 . .
H41A C410 H41B 110.3 . .
C412 C411 C410 97(3) . .
C412 C411 H41C 112.3 . .
C410 C411 H41C 112.3 . .
C412 C411 H41D 112.3 . .
C410 C411 H41D 112.3 . .
H41C C411 H41D 109.9 . .
C414 C412 C411 120(5) . .
C414 C412 C413 107(3) . .
C411 C412 C413 99(4) . .
C414 C412 H412 110.2 . .
C411 C412 H412 110.2 . .
C413 C412 H412 110.2 . .
C412 C413 H41E 109.5 . .
C412 C413 H41F 109.5 . .
H41E C413 H41F 109.5 . .
C412 C413 H41G 109.5 . .
H41E C413 H41G 109.5 . .
H41F C413 H41G 109.5 . .
C412 C414 C409 97(3) . .
C412 C414 C415 122(3) . .
C409 C414 C415 84(4) . .
C412 C414 H414 115.7 . .
C409 C414 H414 115.7 . .
C415 C414 H414 115.7 . .
C407 C415 C414 94(3) . .
C407 C415 C404 99(4) . .
C414 C415 C404 117(3) . .
C407 C415 C409 48(3) . .
C414 C415 C409 46(2) . .
C404 C415 C409 120(3) . .
C407 C415 H415 114.5 . .
C414 C415 H415 114.5 . .
C404 C415 H415 114.5 . .
C409 C415 H415 124.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N71 2.088(10) 3_556
Zn1A N51 2.095(9) .
Zn1A I22A 2.529(2) .
Zn1A I21A 2.532(3) .
Zn1B N71 2.04(2) 3_556
Zn1B N51 2.09(2) .
Zn1B I21B 2.46(2) .
Zn1B I22B 2.500(19) .
Zn2 N57 2.069(8) .
Zn2 N53 2.090(9) .
Zn2 I23B 2.289(8) .
Zn2 I24A 2.503(2) .
Zn2 I23A 2.603(3) .
Zn2 I24B 2.747(7) .
Zn3 N58 2.063(10) .
Zn3 N52 2.063(9) 3_545
Zn3 I25B 2.16(2) .
Zn3 I26A 2.538(2) .
Zn3 I25A 2.541(2) .
Zn3 I26B 2.56(4) .
Zn4A N63 2.067(10) .
Zn4A N59 2.099(10) .
Zn4A I28A 2.523(3) .
Zn4A I27A 2.535(2) .
Zn4B N59 2.062(16) .
Zn4B N63 2.067(16) .
Zn4B I28B 2.487(15) .
Zn4B I27B 2.562(14) .
Zn5 N70 2.067(9) 3
Zn5 N64 2.069(11) .
Zn5 I29B 2.211(15) .
Zn5 I30A 2.530(2) .
Zn5 I29A 2.550(2) .
Zn5 I30B 2.791(16) .
Zn6 N69 2.061(10) .
Zn6 N65 2.061(9) .
Zn6 I32B 2.436(11) .
Zn6 I31A 2.471(5) .
Zn6 I32A 2.565(6) .
Zn6 I31B 2.715(9) .
N51 C101 1.306(14) .
N51 C105 1.35(2) .
N52 C106 1.313(17) .
N52 C110 1.346(14) .
N52 Zn3 2.063(9) 3_455
N53 C115 1.303(17) .
N53 C111 1.335(16) .
N54 C116 1.324(13) .
N54 C117 1.325(13) .
N55 C118 1.327(13) .
N55 C117 1.341(14) .
N56 C118 1.330(13) .
N56 C116 1.339(14) .
N57 C119 1.336(16) .
N57 C123 1.341(17) .
N58 C128 1.328(18) .
N58 C124 1.332(15) .
N59 C129 1.33(2) .
N59 C133 1.355(17) .
N60 C135 1.348(13) .
N60 C134 1.348(14) .
N61 C136 1.327(14) .
N61 C135 1.336(13) .
N62 C134 1.316(14) .
N62 C136 1.343(13) .
N63 C137 1.34(2) .
N63 C141 1.351(14) .
N64 C146 1.333(18) .
N64 C142 1.355(17) .
N65 C147 1.321(18) .
N65 C151 1.34(2) .
N66 C152 1.317(16) .
N66 C153 1.340(14) .
N67 C154 1.322(15) .
N67 C153 1.350(14) .
N68 C152 1.340(14) .
N68 C154 1.367(14) .
N69 C155 1.311(19) .
N69 C159 1.329(17) .
N70 C164 1.287(18) .
N70 C160 1.306(18) .
N70 Zn5 2.067(9) 3_445
N71 C169 1.335(16) .
N71 C165 1.339(16) .
N71 Zn1B 2.04(2) 3_444
N71 Zn1A 2.088(10) 3_444
N72 C171 1.316(15) .
N72 C170 1.329(13) .
N73 C172 1.329(14) .
N73 C171 1.353(14) .
N74 C170 1.338(14) .
N74 C172 1.346(14) .
C101 C102 1.386(14) .
C101 H101 0.9500 .
C102 C103 1.408(15) .
C102 H102 0.9500 .
C103 C104 1.383(17) .
C103 C116 1.490(13) .
C104 C105 1.371(19) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C107 1.386(16) .
C106 H106 0.9500 .
C107 C108 1.359(15) .
C107 H107 0.9500 .
C108 C109 1.402(16) .
C108 C117 1.479(13) .
C109 C110 1.371(16) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C112 1.394(18) .
C111 H111 0.9500 .
C112 C113 1.372(16) .
C112 H112 0.9500 .
C113 C114 1.412(14) .
C113 C118 1.496(13) .
C114 C115 1.388(18) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C119 C120 1.402(17) .
C119 H119 0.9500 .
C120 C121 1.362(16) .
C120 H120 0.9500 .
C121 C122 1.375(16) .
C121 C134 1.510(12) .
C122 C123 1.405(16) .
C122 H122 0.9500 .
C123 H123 0.9500 .
C124 C125 1.386(17) .
C124 H124 0.9500 .
C125 C126 1.382(15) .
C125 H125 0.9500 .
C126 C127 1.388(15) .
C126 C135 1.476(14) .
C127 C128 1.37(2) .
C127 H127 0.9500 .
C128 H128 0.9500 .
C129 C130 1.429(18) .
C129 H129 0.9500 .
C130 C131 1.391(17) .
C130 H130 0.9500 .
C131 C132 1.343(16) .
C131 C136 1.487(15) .
C132 C133 1.377(16) .
C132 H132 0.9500 .
C133 H133 0.9500 .
C137 C138 1.36(2) .
C137 H137 0.9500 .
C138 C139 1.379(17) .
C138 H138 0.9500 .
C139 C140 1.349(18) .
C139 C152 1.479(14) .
C140 C141 1.390(16) .
C140 H140 0.9500 .
C141 H141 0.9500 .
C142 C143 1.401(19) .
C142 H142 0.9500 .
C143 C144 1.338(17) .
C143 H143 0.9500 .
C144 C145 1.383(16) .
C144 C153 1.485(16) .
C145 C146 1.38(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C147 C148 1.393(16) .
C147 H147 0.9500 .
C148 C149 1.365(19) .
C148 H148 0.9500 .
C149 C150 1.402(15) .
C149 C154 1.484(14) .
C150 C151 1.374(18) .
C150 H150 0.9500 .
C151 H151 0.9500 .
C155 C156 1.37(2) .
C155 H155 0.9500 .
C156 C157 1.376(17) .
C156 H156 0.9500 .
C157 C158 1.384(15) .
C157 C170 1.468(14) .
C158 C159 1.395(16) .
C158 H158 0.9500 .
C159 H159 0.9500 .
C160 C161 1.36(2) .
C160 H160 0.9500 .
C161 C162 1.353(19) .
C161 H161 0.9500 .
C162 C163 1.386(18) .
C162 C171 1.465(15) .
C163 C164 1.39(2) .
C163 H163 0.9500 .
C164 H164 0.9500 .
C165 C166 1.363(16) .
C165 H165 0.9500 .
C166 C167 1.417(14) .
C166 H166 0.9500 .
C167 C168 1.383(16) .
C167 C172 1.479(14) .
C168 C169 1.363(19) .
C168 H168 0.9500 .
C169 H169 0.9500 .
C301 C302 1.59(4) .
C301 H30A 0.9800 .
C301 H30B 0.9800 .
C301 H30C 0.9800 .
C302 C303 1.14(4) .
C302 C304 1.59(6) .
C303 H30D 0.9500 .
C303 H30E 0.9500 .
C304 C305 1.50(5) .
C304 C315 1.58(4) .
C304 H304 1.0000 .
C305 C306 1.51(7) .
C305 H30F 0.9900 .
C305 H30G 0.9900 .
C306 C307 1.63(6) .
C306 H30H 0.9900 .
C306 H30I 0.9900 .
C307 C315 1.49(7) .
C307 C309 1.49(7) .
C307 C308 1.72(6) .
C308 H30J 0.9800 .
C308 H30K 0.9800 .
C308 H30L 0.9800 .
C309 C314 1.48(7) .
C309 C310 1.52(5) .
C309 C315 2.02(5) .
C309 H309 1.0000 .
C310 C311 1.75(7) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 C312 1.37(6) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 C314 1.35(5) .
C312 C313 1.58(7) .
C312 H312 1.0000 .
C313 H31E 0.9800 .
C313 H31F 0.9800 .
C313 H31G 0.9800 .
C314 C315 1.55(5) .
C314 H314 1.0000 .
C315 H315 1.0000 .
C401 C402 1.59(5) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C402 C403 1.13(4) .
C402 C404 1.60(6) .
C403 H40D 0.9500 .
C403 H40E 0.9500 .
C404 C405 1.49(5) .
C404 C415 1.58(4) .
C404 H404 1.0000 .
C405 C406 1.51(7) .
C405 H40F 0.9900 .
C405 H40G 0.9900 .
C406 C407 1.63(6) .
C406 H40H 0.9900 .
C406 H40I 0.9900 .
C407 C415 1.48(7) .
C407 C409 1.50(7) .
C407 C408 1.72(6) .
C408 H40J 0.9800 .
C408 H40K 0.9800 .
C408 H40L 0.9800 .
C409 C414 1.47(7) .
C409 C410 1.54(5) .
C409 C415 2.02(5) .
C409 H409 1.0000 .
C410 C411 1.74(7) .
C410 H41A 0.9900 .
C410 H41B 0.9900 .
C411 C412 1.38(6) .
C411 H41C 0.9900 .
C411 H41D 0.9900 .
C412 C414 1.35(5) .
C412 C413 1.57(7) .
C412 H412 1.0000 .
C413 H41E 0.9800 .
C413 H41F 0.9800 .
C413 H41G 0.9800 .
C414 C415 1.54(5) .
C414 H414 1.0000 .
C415 H415 1.0000 .
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
C101 H101 I23A 0.95 3.19 3.919(11) 134.5 1_565
C101 H101 I23B 0.95 3.01 3.752(14) 135.7 1_565
C104 H104 I25A 0.95 3.25 3.796(16) 118.5 2_757
C106 H106 I21A 0.95 3.03 3.838(11) 144.0 4_647
C106 H106 I21B 0.95 2.98 3.776(14) 142.7 4_647
C109 H109 I24A 0.95 3.13 3.928(11) 142.4 1_565
C109 H109 I24B 0.95 3.20 3.909(12) 132.9 1_565
C110 H110 I25A 0.95 3.16 3.776(12) 123.9 3_455
C110 H110 I25B 0.95 3.10 3.67(2) 120.2 3_455
C111 H111 I23A 0.95 2.98 3.686(13) 131.8 .
C111 H111 I23B 0.95 3.01 3.629(16) 123.8 .
C115 H115 I24B 0.95 3.18 3.830(14) 127.1 .
C123 H123 I24A 0.95 3.03 3.685(12) 127.5 .
C123 H123 I24B 0.95 3.00 3.710(13) 132.4 .
C124 H124 I26A 0.95 3.15 3.794(11) 126.9 .
C124 H124 I26B 0.95 3.11 3.75(4) 126.0 .
C129 H129 I28A 0.95 3.20 3.765(17) 119.8 .
C129 H129 I28B 0.95 3.06 3.756(18) 131.1 .
C133 H133 I27A 0.95 3.18 3.830(12) 126.9 .
C133 H133 I27B 0.95 3.20 3.726(14) 116.6 .
C137 H137 I31A 0.95 3.31 3.87(2) 120.5 4_656
C137 H137 I31B 0.95 3.10 3.61(2) 115.1 4_656
C138 H138 I31B 0.95 2.96 3.519(19) 119.1 4_656
C141 H141 I29A 0.95 3.14 3.868(12) 134.7 1_545
C141 H141 I29B 0.95 2.81 3.564(19) 137.0 1_545
C142 H142 I30B 0.95 3.14 3.808(19) 128.8 .
C146 H146 I29A 0.95 3.02 3.672(16) 127.5 .
C146 H146 I29B 0.95 3.19 3.71(2) 116.8 .
C147 H147 I31A 0.95 3.22 3.804(14) 121.9 .
C147 H147 I31B 0.95 3.05 3.706(16) 127.2 .
C148 H148 I30A 0.95 3.18 3.926(13) 136.5 1_545
C148 H148 I30B 0.95 3.28 3.917(18) 126.3 1_545
C151 H151 I28A 0.95 3.03 3.813(14) 141.0 4_656
C151 H151 I28B 0.95 2.90 3.700(17) 142.4 4_656
C159 H159 I32A 0.95 3.01 3.674(12) 128.2 .
C160 H160 I30A 0.95 3.05 3.710(14) 128.1 3_445
C160 H160 I30B 0.95 2.98 3.691(19) 132.7 3_445
C165 H165 I22A 0.95 3.18 3.834(10) 127.3 3_444
C165 H165 I22B 0.95 3.19 3.731(14) 117.7 3_444
C169 H169 I21A 0.95 3.24 3.808(14) 120.3 3_444
C169 H169 I21B 0.95 3.05 3.739(16) 131.1 3_444
