#------------------------------------------------------------------------------
#$Date: 2017-06-07 04:30:59 +0300 (Wed, 07 Jun 2017) $
#$Revision: 197589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120229.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_7120229
loop_
_publ_author_name
'Abozeid, Mohamed A.'
'Sairenji, Shiho'
'Takizawa, Shinobu'
'Fujita, Makoto'
'Sasai, Hiroaki'
_publ_section_title
;
 Enantioselective synthesis of tetrahydrocyclopenta[b]indole bearing a
 chiral quaternary carbon center via Pd(II)-SPRIX-catalyzed C--H
 activation
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03199H
_journal_year                    2017
_chemical_absolute_configuration S
_chemical_formula_moiety
'(C72 H48 N24 I12 Zn6), 3.41(C15 H17 N), 2.16(C6 H12)'
_chemical_formula_sum            'C136.11 H131.89 I12 N27.41 Zn6'
_chemical_formula_weight         4066.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1m2q9q
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.1897(8)
_cell_length_b                   14.6874(2)
_cell_length_c                   34.7427(8)
_cell_measurement_reflns_used    28199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7310
_cell_measurement_theta_min      3.9540
_cell_volume                     17381.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.3040
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            87712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         76.010
_diffrn_reflns_theta_min         3.709
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    18.024
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             7826
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 10616 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2518
_refine_ls_number_reflns         35687
_refine_ls_number_restraints     2179
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1247P)²+51.8756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                29054
_reflns_number_total             35687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc03199h2.cif
_cod_data_source_block           SHELXT_c
_cod_database_code               7120229
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3607(5) 0.6987(9) 0.1754(4) 0.054(2) Uani 0.60(3) 1 d . . P A 1
I11 I 0.29669(17) 0.7616(4) 0.18091(13) 0.0729(14) Uani 0.60(3) 1 d . . P A 1
I12 I 0.41603(18) 0.8031(3) 0.1740(2) 0.0736(14) Uani 0.60(3) 1 d . . P A 1
Zn1A Zn 0.3673(8) 0.7054(15) 0.1743(6) 0.069(6) Uani 0.40(3) 1 d . . P A 2
I13 I 0.3095(8) 0.7682(12) 0.1880(5) 0.125(5) Uani 0.40(3) 1 d . . P A 2
I14 I 0.4287(9) 0.7897(14) 0.1748(4) 0.130(5) Uani 0.40(3) 1 d . . P A 2
Zn2 Zn 0.3314(6) 0.2433(18) 0.4833(6) 0.048(3) Uani 0.39(3) 1 d . . P B 1
I21 I 0.2709(2) 0.3382(5) 0.45590(18) 0.0590(17) Uani 0.39(3) 1 d . . P B 1
I22 I 0.3804(4) 0.2696(11) 0.5547(3) 0.078(2) Uani 0.39(3) 1 d . . P B 1
Zn2A Zn 0.3277(6) 0.2368(13) 0.4743(6) 0.072(4) Uani 0.61(3) 1 d . . P B 2
I23 I 0.2622(5) 0.3247(8) 0.4421(7) 0.105(3) Uani 0.61(3) 1 d . . P B 2
I24 I 0.3696(5) 0.2760(6) 0.5476(4) 0.087(2) Uani 0.61(3) 1 d . . P B 2
Zn3 Zn 0.60565(7) 0.02101(17) 0.31083(7) 0.0567(5) Uani 1 1 d . . . . .
I31 I 0.6118(2) 0.0581(7) 0.2397(3) 0.0608(19) Uani 0.45(4) 1 d . . P C 1
I32 I 0.5948(3) -0.1421(6) 0.3320(2) 0.0576(18) Uani 0.45(4) 1 d . . P C 1
I33 I 0.6133(3) 0.0473(10) 0.2454(4) 0.099(3) Uani 0.55(4) 1 d . . P C 2
I34 I 0.5987(3) -0.1356(6) 0.3388(5) 0.101(3) Uani 0.55(4) 1 d . . P C 2
Zn4 Zn 0.8642(2) -0.0275(4) 0.67577(16) 0.0484(12) Uani 0.759(15) 1 d . . P D 1
I41 I 0.92057(18) -0.12339(17) 0.67262(13) 0.0753(10) Uani 0.759(15) 1 d . . P
D 1
I42 I 0.80307(11) -0.0927(3) 0.68387(12) 0.0880(11) Uani 0.759(15) 1 d . . P D
1
Zn4A Zn 0.8779(5) -0.0203(14) 0.6773(6) 0.047(3) Uani 0.241(15) 1 d . U P D 2
I43 I 0.9378(5) -0.1021(13) 0.6788(3) 0.094(4) Uani 0.241(15) 1 d . . P D 2
I44 I 0.8160(10) -0.0946(16) 0.6883(7) 0.224(12) Uani 0.241(15) 1 d . U P D 2
Zn5 Zn 1.1061(8) 0.6559(18) 0.8064(6) 0.044(3) Uani 0.42(3) 1 d . . P E 1
I51 I 1.1054(3) 0.6249(5) 0.73854(18) 0.0501(13) Uani 0.42(3) 1 d . . P E 1
I52 I 1.0984(3) 0.8178(7) 0.8308(3) 0.064(2) Uani 0.42(3) 1 d . . P E 1
Zn5A Zn 1.1052(6) 0.6584(11) 0.8128(6) 0.051(3) Uani 0.58(3) 1 d . . P E 2
I53 I 1.1167(4) 0.6245(4) 0.7418(2) 0.0625(10) Uani 0.58(3) 1 d . . P E 2
I54 I 1.0955(3) 0.8151(6) 0.8377(4) 0.0773(19) Uani 0.58(3) 1 d . . P E 2
Zn6 Zn 0.8318(2) 0.4371(4) 0.97928(12) 0.0472(12) Uani 0.771(19) 1 d . . P F 1
I61 I 0.76955(18) 0.3403(3) 0.95243(13) 0.0673(10) Uani 0.771(19) 1 d . . P F 1
I62 I 0.87777(17) 0.4054(3) 1.05087(10) 0.0732(11) Uani 0.771(19) 1 d . . P F 1
Zn6A Zn 0.8205(5) 0.4339(13) 0.9746(7) 0.064(6) Uani 0.229(19) 1 d . . P F 2
I63 I 0.7583(5) 0.3462(10) 0.9423(8) 0.097(5) Uani 0.229(19) 1 d . . P F 2
I64 I 0.8657(8) 0.3970(9) 1.0459(6) 0.087(5) Uani 0.229(19) 1 d . . P F 2
N101 N 0.3844(5) 0.5980(10) 0.2177(4) 0.056(3) Uani 1 1 d . . . . .
C102 C 0.3620(6) 0.5627(16) 0.2361(6) 0.073(5) Uani 1 1 d . . . . .
H102 H 0.336598 0.587638 0.231001 0.088 Uiso 1 1 calc R U . . .
C103 C 0.3740(6) 0.4891(18) 0.2631(6) 0.075(6) Uani 1 1 d . . . . .
H103 H 0.356391 0.461787 0.274693 0.090 Uiso 1 1 calc R U . . .
C104 C 0.4117(4) 0.4574(10) 0.2725(4) 0.046(3) Uani 1 1 d . . . . .
C105 C 0.4349(5) 0.4888(11) 0.2522(4) 0.050(3) Uani 1 1 d . . . . .
H105 H 0.459731 0.461950 0.255668 0.060 Uiso 1 1 calc R U . . .
C106 C 0.4203(5) 0.5663(10) 0.2244(4) 0.051(3) Uani 1 1 d . . . . .
H106 H 0.436692 0.593609 0.211254 0.061 Uiso 1 1 calc R U . . .
N111 N 0.3595(5) 0.2528(15) 0.4386(6) 0.074(5) Uani 1 1 d . . . . .
C112 C 0.3875(9) 0.207(3) 0.4376(9) 0.122(14) Uani 1 1 d . . . . .
H112 H 0.396003 0.161402 0.458340 0.146 Uiso 1 1 calc R U . . .
C113 C 0.4087(9) 0.211(3) 0.4109(10) 0.134(16) Uani 1 1 d . . . . .
H113 H 0.427903 0.166107 0.411112 0.160 Uiso 1 1 calc R U . . .
C114 C 0.4002(5) 0.2829(12) 0.3841(5) 0.051(3) Uani 1 1 d . . . . .
C115 C 0.3685(8) 0.333(2) 0.3827(9) 0.115(12) Uani 1 1 d . . . . .
H115 H 0.360990 0.383954 0.365067 0.138 Uiso 1 1 calc R U . . .
C116 C 0.3468(9) 0.308(2) 0.4077(10) 0.122(13) Uani 1 1 d . . . . .
H116 H 0.321252 0.333327 0.401713 0.147 Uiso 1 1 calc R U . . .
N121 N 0.5597(4) 0.1003(13) 0.3157(5) 0.061(4) Uani 1 1 d . . . . .
C122 C 0.5375(5) 0.1460(12) 0.2844(4) 0.053(3) Uani 1 1 d . . . . .
H122 H 0.541911 0.141255 0.259074 0.064 Uiso 1 1 calc R U . . .
C123 C 0.5070(4) 0.2023(12) 0.2871(4) 0.047(3) Uani 1 1 d . . . . .
H123 H 0.492146 0.238702 0.264562 0.056 Uiso 1 1 calc R U . . .
C124 C 0.4992(5) 0.2031(14) 0.3236(4) 0.055(4) Uani 1 1 d . . . . .
C125 C 0.5216(6) 0.1525(18) 0.3565(6) 0.082(7) Uani 1 1 d . . . . .
H125 H 0.515858 0.150885 0.381266 0.098 Uiso 1 1 calc R U . . .
C126 C 0.5525(6) 0.104(2) 0.3521(6) 0.080(7) Uani 1 1 d . . . . .
H126 H 0.569519 0.072475 0.375120 0.096 Uiso 1 1 calc R U . . .
C131 C 0.4256(4) 0.3791(11) 0.3020(4) 0.044(3) Uani 1 1 d . . . . .
N132 N 0.4062(4) 0.3660(10) 0.3268(4) 0.049(3) Uani 1 1 d . . . . .
C133 C 0.4211(5) 0.2987(13) 0.3542(4) 0.053(3) Uani 1 1 d . . . . .
N134 N 0.4513(4) 0.2443(11) 0.3548(4) 0.054(3) Uani 1 1 d . . . . .
C135 C 0.4671(4) 0.2631(12) 0.3266(4) 0.049(3) Uani 1 1 d . . . . .
N136 N 0.4561(4) 0.3335(11) 0.2991(3) 0.050(3) Uani 1 1 d . . . . .
N141 N 0.6525(4) 0.0772(11) 0.3554(4) 0.056(3) Uani 1 1 d . . . . .
C142 C 0.6766(6) 0.0253(14) 0.3855(6) 0.067(5) Uani 1 1 d . . . . .
H142 H 0.671485 -0.037990 0.386282 0.080 Uiso 1 1 calc R U . . .
C143 C 0.7093(5) 0.0639(14) 0.4158(6) 0.064(4) Uani 1 1 d . . . . .
H143 H 0.726838 0.026465 0.436181 0.077 Uiso 1 1 calc R U . . .
C144 C 0.7157(5) 0.1579(12) 0.4156(4) 0.052(3) Uani 1 1 d . . . . .
C145 C 0.6911(5) 0.2090(11) 0.3839(5) 0.055(4) Uani 1 1 d . . . . .
H145 H 0.695585 0.272405 0.382352 0.066 Uiso 1 1 calc R U . . .
C146 C 0.6606(5) 0.1682(12) 0.3550(5) 0.056(4) Uani 1 1 d . . . . .
H146 H 0.644013 0.204474 0.333372 0.067 Uiso 1 1 calc R U . . .
N151 N 0.8162(5) 0.5993(11) 0.4751(5) 0.061(3) Uani 1 1 d . . . . .
C152 C 0.7911(7) 0.5642(15) 0.4425(6) 0.070(5) Uani 1 1 d . . . . .
H152 H 0.780338 0.601676 0.419086 0.084 Uiso 1 1 calc R U . . .
C153 C 0.7793(5) 0.4745(14) 0.4405(5) 0.061(4) Uani 1 1 d . . . . .
H153 H 0.759726 0.451621 0.416682 0.073 Uiso 1 1 calc R U . . .
C154 C 0.7968(5) 0.4172(14) 0.4744(4) 0.053(4) Uani 1 1 d . . . . .
C155 C 0.8235(6) 0.4592(14) 0.5078(6) 0.069(5) Uani 1 1 d . . . . .
H155 H 0.835759 0.424835 0.531920 0.082 Uiso 1 1 calc R U . . .
C156 C 0.8329(7) 0.5502(17) 0.5069(7) 0.079(6) Uani 1 1 d . . . . .
H156 H 0.851914 0.576854 0.530161 0.095 Uiso 1 1 calc R U . . .
N161 N 0.8474(5) 0.0441(10) 0.6221(4) 0.061(4) Uani 1 1 d . . . . .
C162 C 0.8509(6) 0.1360(12) 0.6199(5) 0.073(6) Uani 1 1 d . . . . .
H162 H 0.864956 0.167581 0.644323 0.088 Uiso 1 1 calc R U . . .
C163 C 0.8352(6) 0.1874(13) 0.5840(5) 0.067(5) Uani 1 1 d . . . . .
H163 H 0.837929 0.251756 0.584016 0.080 Uiso 1 1 calc R U . . .
C164 C 0.8152(5) 0.1394(13) 0.5482(4) 0.050(3) Uani 1 1 d . . . . .
C165 C 0.8136(6) 0.0436(13) 0.5499(5) 0.061(4) Uani 1 1 d . . . . .
H165 H 0.801474 0.008783 0.525903 0.073 Uiso 1 1 calc R U . . .
C166 C 0.8298(6) 0.0023(13) 0.5870(5) 0.064(4) Uani 1 1 d . . . . .
H166 H 0.828395 -0.062200 0.587675 0.076 Uiso 1 1 calc R U . . .
C171 C 0.7491(5) 0.2011(12) 0.4480(4) 0.049(3) Uani 1 1 d . . . . .
N172 N 0.7570(4) 0.2879(10) 0.4446(4) 0.048(3) Uani 1 1 d . . . . .
C173 C 0.7861(5) 0.3206(12) 0.4755(4) 0.050(3) Uani 1 1 d . . . . .
N174 N 0.8071(4) 0.2751(9) 0.5092(4) 0.047(3) Uani 1 1 d . . . . .
C175 C 0.7965(4) 0.1891(10) 0.5107(5) 0.047(3) Uani 1 1 d . . . . .
N176 N 0.7669(4) 0.1492(10) 0.4810(4) 0.051(3) Uani 1 1 d . . . . .
N201 N 0.8876(5) 0.0761(12) 0.7184(4) 0.059(4) Uani 1 1 d . . . . .
C202 C 0.8673(9) 0.104(2) 0.7421(8) 0.100(10) Uani 1 1 d . . . . .
H202 H 0.843362 0.074402 0.739536 0.120 Uiso 1 1 calc R U . . .
C203 C 0.8793(7) 0.1737(19) 0.7696(8) 0.090(8) Uani 1 1 d . . . . .
H203 H 0.864060 0.190506 0.786041 0.108 Uiso 1 1 calc R U . . .
C204 C 0.9135(5) 0.2190(14) 0.7733(4) 0.052(4) Uani 1 1 d . . . . .
C205 C 0.9353(5) 0.1828(15) 0.7510(4) 0.058(4) Uani 1 1 d . . . . .
H205 H 0.960980 0.205522 0.755439 0.070 Uiso 1 1 calc R U . . .
C206 C 0.9218(5) 0.1197(16) 0.7245(5) 0.064(5) Uani 1 1 d . . . . .
H206 H 0.936907 0.102582 0.707986 0.077 Uiso 1 1 calc R U . . .
N211 N 1.0601(4) 0.5796(10) 0.8152(4) 0.049(3) Uani 1 1 d . . . . .
C212 C 1.0380(4) 0.5232(12) 0.7846(4) 0.048(3) Uani 1 1 d . . . . .
H212 H 1.044874 0.518283 0.760633 0.057 Uiso 1 1 calc R U . . .
C213 C 1.0072(4) 0.4745(13) 0.7864(4) 0.051(3) Uani 1 1 d . . . . .
H213 H 0.991146 0.441986 0.763066 0.061 Uiso 1 1 calc R U . . .
C214 C 0.9992(4) 0.4721(12) 0.8223(4) 0.051(3) Uani 1 1 d . . . . .
C215 C 1.0223(7) 0.526(2) 0.8549(5) 0.085(8) Uani 1 1 d . . . . .
H215 H 1.018051 0.526095 0.880465 0.102 Uiso 1 1 calc R U . . .
C216 C 1.0511(7) 0.5799(18) 0.8490(6) 0.084(7) Uani 1 1 d . . . . .
H216 H 1.065384 0.619428 0.870497 0.101 Uiso 1 1 calc R U . . .
N221 N 0.8587(4) 0.4268(10) 0.9356(4) 0.054(3) Uani 1 1 d . . . . .
C222 C 0.8927(10) 0.463(3) 0.9417(10) 0.147(19) Uani 1 1 d . . . . .
H222 H 0.903734 0.500060 0.965208 0.176 Uiso 1 1 calc R U . . .
C223 C 0.9136(10) 0.451(3) 0.9155(9) 0.135(16) Uani 1 1 d . . . . .
H223 H 0.939072 0.476562 0.922315 0.162 Uiso 1 1 calc R U . . .
C224 C 0.8993(5) 0.4040(14) 0.8812(5) 0.057(4) Uani 1 1 d . . . . .
C225 C 0.8622(9) 0.371(3) 0.8728(9) 0.126(14) Uani 1 1 d . . . . .
H225 H 0.848895 0.341525 0.847573 0.151 Uiso 1 1 calc R U . . .
C226 C 0.8445(12) 0.382(4) 0.9021(13) 0.21(3) Uani 1 1 d . . . . .
H226 H 0.819626 0.354694 0.896967 0.249 Uiso 1 1 calc R U . . .
C231 C 0.9259(4) 0.2981(13) 0.8011(4) 0.049(3) Uani 1 1 d . . . . .
N232 N 0.9561(3) 0.3477(9) 0.7995(3) 0.042(2) Uani 1 1 d . . . . .
C233 C 0.9666(4) 0.4166(13) 0.8254(4) 0.052(4) Uani 1 1 d . . . . .
N234 N 0.9511(4) 0.4355(11) 0.8547(4) 0.052(3) Uani 1 1 d . . . . .
C235 C 0.9194(5) 0.3846(12) 0.8523(4) 0.049(3) Uani 1 1 d . . . . .
N236 N 0.9066(4) 0.3150(12) 0.8272(4) 0.056(3) Uani 1 1 d . . . . .
N241 N 0.8152(4) 0.5718(10) 0.9748(4) 0.053(3) Uani 1 1 d . . . . .
C242 C 0.8293(7) 0.6261(13) 1.0081(5) 0.071(5) Uani 1 1 d . . . . .
H242 H 0.846463 0.599713 1.032580 0.086 Uiso 1 1 calc R U . . .
C243 C 0.8207(8) 0.7145(17) 1.0087(5) 0.077(6) Uani 1 1 d . . . . .
H243 H 0.831540 0.748480 1.033193 0.092 Uiso 1 1 calc R U . . .
C244 C 0.7961(4) 0.7568(10) 0.9739(4) 0.045(3) Uani 1 1 d . . . . .
C245 C 0.7806(7) 0.7043(14) 0.9392(5) 0.067(5) Uani 1 1 d . . . . .
H245 H 0.764020 0.730472 0.914420 0.080 Uiso 1 1 calc R U . . .
C246 C 0.7898(7) 0.6138(13) 0.9415(6) 0.070(5) Uani 1 1 d . . . . .
H246 H 0.777373 0.577456 0.918082 0.084 Uiso 1 1 calc R U . . .
N251 N 0.6534(4) 1.0989(10) 0.8538(4) 0.051(3) Uani 1 1 d . . . . .
C252 C 0.6584(6) 1.0123(12) 0.8541(6) 0.064(5) Uani 1 1 d . . . . .
H252 H 0.639778 0.976981 0.833645 0.077 Uiso 1 1 calc R U . . .
C253 C 0.6899(6) 0.9669(13) 0.8830(5) 0.064(5) Uani 1 1 d . . . . .
H253 H 0.693160 0.902995 0.881353 0.076 Uiso 1 1 calc R U . . .
C254 C 0.7159(5) 1.0177(11) 0.9137(4) 0.048(3) Uani 1 1 d . . . . .
C255 C 0.7093(5) 1.1108(12) 0.9136(5) 0.062(4) Uani 1 1 d . . . . .
H255 H 0.726037 1.148178 0.934591 0.075 Uiso 1 1 calc R U . . .
C256 C 0.6787(5) 1.1484(13) 0.8831(6) 0.061(4) Uani 1 1 d . . . . .
H256 H 0.675325 1.212530 0.882804 0.073 Uiso 1 1 calc R U . . .
N261 N 0.8450(5) 1.1301(10) 1.1202(4) 0.056(3) Uani 1 1 d . . . . .
C262 C 0.8268(7) 1.1768(12) 1.0853(5) 0.073(6) Uani 1 1 d . . . . .
H262 H 0.826174 1.241413 1.085865 0.088 Uiso 1 1 calc R U . . .
C263 C 0.8092(6) 1.1313(13) 1.0488(5) 0.064(5) Uani 1 1 d . . . . .
H263 H 0.794402 1.163767 1.024975 0.077 Uiso 1 1 calc R U . . .
C264 C 0.8134(5) 1.0389(10) 1.0475(4) 0.049(3) Uani 1 1 d . . . . .
C265 C 0.8337(5) 0.9945(11) 1.0832(5) 0.055(4) Uani 1 1 d . . . . .
H265 H 0.837730 0.930661 1.082885 0.066 Uiso 1 1 calc R U . . .
C266 C 0.8482(6) 1.0418(14) 1.1192(4) 0.062(4) Uani 1 1 d . . . . .
H266 H 0.860823 1.009652 1.143931 0.074 Uiso 1 1 calc R U . . .
C271 C 0.7862(4) 0.8538(11) 0.9748(4) 0.045(3) Uani 1 1 d . . . . .
N272 N 0.7561(4) 0.8879(10) 0.9432(3) 0.050(3) Uani 1 1 d . . . . .
C273 C 0.7480(5) 0.9757(11) 0.9479(4) 0.046(3) Uani 1 1 d . . . . .
N274 N 0.7660(4) 1.0280(9) 0.9796(3) 0.046(3) Uani 1 1 d . . . . .
C275 C 0.7938(4) 0.9856(11) 1.0088(4) 0.044(3) Uani 1 1 d . . . . .
N276 N 0.8062(4) 0.9005(10) 1.0079(3) 0.046(3) Uani 1 1 d . . . . .
C301 C 0.8319(8) 0.964(2) 0.9052(8) 0.106(10) Uani 0.75 1 d D U P G 2
H301 H 0.830674 0.913898 0.887556 0.127 Uiso 0.75 1 calc R U P G 2
C302 C 0.8097(9) 1.038(2) 0.8918(10) 0.118(11) Uani 0.75 1 d D U P G 2
H302 H 0.789168 1.037850 0.866137 0.141 Uiso 0.75 1 calc R U P G 2
C303 C 0.8179(12) 1.117(2) 0.9176(10) 0.121(12) Uani 0.75 1 d D U P G 2
H303 H 0.806607 1.173151 0.905271 0.145 Uiso 0.75 1 calc R U P G 2
C304 C 0.8404(10) 1.1205(19) 0.9579(9) 0.107(10) Uani 0.75 1 d D U P G 2
H304 H 0.840699 1.171010 0.975030 0.129 Uiso 0.75 1 calc R U P G 2
C305 C 0.8640(9) 1.0382(18) 0.9723(8) 0.108(9) Uani 0.75 1 d D U P G 2
C306 C 0.8573(8) 0.9630(19) 0.9463(7) 0.097(8) Uani 0.75 1 d D U P G 2
N307 N 0.8836(6) 0.8925(16) 0.9664(6) 0.088(6) Uani 0.75 1 d D U P G 2
C308 C 0.9029(8) 0.926(2) 1.0045(7) 0.111(10) Uani 0.75 1 d D U P G 2
C309 C 0.8932(10) 1.0105(19) 1.0098(7) 0.104(9) Uani 0.75 1 d D U P G 2
C310 C 0.9152(12) 1.043(2) 1.0512(9) 0.141(15) Uani 0.75 1 d D U P G 2
H31A H 0.897133 1.065842 1.065075 0.169 Uiso 0.75 1 calc R U P G 2
H31B H 0.933543 1.092437 1.050474 0.169 Uiso 0.75 1 calc R U P G 2
C311 C 0.9378(12) 0.958(2) 1.0733(9) 0.127(13) Uani 0.75 1 d D U P G 2
H31C H 0.925501 0.933138 1.092605 0.153 Uiso 0.75 1 calc R U P G 2
H31D H 0.965396 0.973533 1.088832 0.153 Uiso 0.75 1 calc R U P G 2
C312 C 0.9361(8) 0.883(2) 1.0388(8) 0.123(11) Uani 0.75 1 d D U P G 2
C313 C 0.8858(11) 0.806(2) 0.9458(9) 0.102(10) Uani 0.75 1 d D U P G 2
H31E H 0.866866 0.807127 0.917920 0.153 Uiso 0.75 1 calc R U P G 2
H31F H 0.912337 0.798210 0.944874 0.153 Uiso 0.75 1 calc R U P G 2
H31G H 0.879581 0.755473 0.960988 0.153 Uiso 0.75 1 calc R U P G 2
C314 C 0.9235(12) 0.784(2) 1.0502(13) 0.147(17) Uani 0.75 1 d D U P G 2
H314 H 0.899156 0.775654 1.054538 0.176 Uiso 0.75 1 calc R U P G 2
C315 C 0.9724(11) 0.872(4) 1.0289(17) 0.22(3) Uani 0.75 1 d D U P G 2
H31H H 0.992703 0.844207 1.052176 0.332 Uiso 0.75 1 calc R U P G 2
H31I H 0.967156 0.833069 1.004818 0.332 Uiso 0.75 1 calc R U P G 2
H31J H 0.981399 0.931941 1.023233 0.332 Uiso 0.75 1 calc R U P G 2
C316 C 0.9462(17) 0.719(3) 1.0532(13) 0.18(3) Uani 0.75 1 d D U P G 2
H31K H 0.970430 0.728013 1.048804 0.219 Uiso 0.75 1 calc R U P G 2
H31L H 0.939264 0.660112 1.059871 0.219 Uiso 0.75 1 calc R U P G 2
C351 C 0.9634(13) -0.250(3) 0.5116(13) 0.110(15) Uani 0.5 1 d D U P H -2
H351 H 0.946868 -0.228588 0.525892 0.132 Uiso 0.5 1 calc R U P H -2
C352 C 0.9755(12) -0.337(3) 0.5155(14) 0.096(15) Uani 0.5 1 d D U P H -2
H352 H 0.963853 -0.381965 0.527427 0.116 Uiso 0.5 1 calc R U P H -2
C353 C 1.0072(7) -0.358(3) 0.5005(16) 0.102(16) Uani 0.5 1 d D U P H -2
H353 H 1.025080 -0.405563 0.513407 0.122 Uiso 0.5 1 calc R U P H -2
C354 C 1.0124(14) -0.313(3) 0.4684(13) 0.109(16) Uani 0.5 1 d D U P H -2
H354 H 1.023416 -0.340568 0.450107 0.131 Uiso 0.5 1 calc R U P H -2
C355 C 0.9996(11) -0.218(2) 0.4644(10) 0.105(15) Uani 0.5 1 d D U P H -2
C356 C 0.9753(10) -0.191(2) 0.4862(9) 0.091(13) Uani 0.5 1 d D U P H -2
N357 N 0.9613(10) -0.103(2) 0.4739(9) 0.12(2) Uani 0.5 1 d D . P H -2
C358 C 0.9791(10) -0.077(2) 0.4468(11) 0.098(14) Uani 0.5 1 d D U P H -2
C359 C 1.0023(10) -0.141(2) 0.4406(11) 0.086(15) Uani 0.5 1 d D . P H -2
C360 C 1.0244(10) -0.107(3) 0.4149(11) 0.087(14) Uani 0.5 1 d D . P H -2
H36A H 1.024262 -0.152200 0.393664 0.104 Uiso 0.5 1 calc R U P H -2
H36B H 1.051852 -0.092677 0.431530 0.104 Uiso 0.5 1 calc R U P H -2
C361 C 1.0014(12) -0.020(3) 0.3957(11) 0.092(14) Uani 0.5 1 d D U P H -2
H36C H 0.981627 -0.034351 0.368677 0.111 Uiso 0.5 1 calc R U P H -2
H36D H 1.019446 0.026762 0.392021 0.111 Uiso 0.5 1 calc R U P H -2
C362 C 0.9800(9) 0.015(2) 0.4271(9) 0.093(12) Uani 0.5 1 d D U P H -2
C363 C 0.9324(10) -0.057(3) 0.4879(14) 0.090(15) Uani 0.5 1 d D . P H -2
H36E H 0.926018 -0.095951 0.507736 0.135 Uiso 0.5 1 calc R U P H -2
H36F H 0.943211 0.000715 0.500838 0.135 Uiso 0.5 1 calc R U P H -2
H36G H 0.908544 -0.045622 0.464499 0.135 Uiso 0.5 1 calc R U P H -2
C364 C 0.9379(11) 0.056(3) 0.4026(14) 0.104(19) Uani 0.5 1 d D . P H -2
H364 H 0.920258 0.018435 0.382540 0.124 Uiso 0.5 1 calc R U P H -2
C365 C 1.0025(12) 0.078(3) 0.4593(11) 0.095(15) Uani 0.5 1 d D . P H -2
H36H H 1.003492 0.138197 0.447264 0.142 Uiso 0.5 1 calc R U P H -2
H36I H 0.989688 0.083832 0.479962 0.142 Uiso 0.5 1 calc R U P H -2
H36J H 1.029240 0.055134 0.472180 0.142 Uiso 0.5 1 calc R U P H -2
C366 C 0.9257(14) 0.134(4) 0.4071(17) 0.113(18) Uani 0.5 1 d D . P H -2
H36K H 0.942210 0.174195 0.426815 0.136 Uiso 0.5 1 calc R U P H -2
H36L H 0.899988 0.151935 0.390960 0.136 Uiso 0.5 1 calc R U P H -2
C401 C 0.9679(14) 0.437(2) 1.0130(11) 0.106(15) Uani 0.5 1 d D U P I -1
H401 H 0.952544 0.419442 1.029096 0.127 Uiso 0.5 1 calc R U P I -1
C402 C 0.984(2) 0.520(3) 1.0172(16) 0.109(18) Uani 0.5 1 d D U P I -1
H402 H 0.980741 0.562344 1.036365 0.131 Uiso 0.5 1 calc R U P I -1
C403 C 1.0075(18) 0.544(2) 0.9919(14) 0.095(16) Uani 0.5 1 d D U P I -1
H403 H 1.016240 0.605435 0.992846 0.115 Uiso 0.5 1 calc R U P I -1
C404 C 1.0177(18) 0.485(3) 0.9669(17) 0.108(15) Uani 0.5 1 d D U P I -1
H404 H 1.036318 0.500344 0.954066 0.130 Uiso 0.5 1 calc R U P I -1
C405 C 0.9982(11) 0.3972(19) 0.9612(12) 0.073(8) Uani 0.5 1 d D U P I -1
C406 C 0.9741(11) 0.378(2) 0.9842(11) 0.085(10) Uani 0.5 1 d D U P I -1
N407 N 0.9597(9) 0.2881(19) 0.9744(10) 0.094(11) Uani 0.5 1 d D U P I -1
C408 C 0.9757(10) 0.257(2) 0.9465(10) 0.084(10) Uani 0.5 1 d D U P I -1
C409 C 0.9983(11) 0.318(2) 0.9373(10) 0.079(10) Uani 0.5 1 d D U P I -1
C410 C 1.0178(11) 0.281(3) 0.9099(12) 0.103(14) Uani 0.5 1 d D U P I -1
H41A H 1.045215 0.262512 0.925179 0.123 Uiso 0.5 1 calc R U P I -1
H41B H 1.017669 0.324968 0.888401 0.123 Uiso 0.5 1 calc R U P I -1
C411 C 0.9919(15) 0.197(3) 0.8916(12) 0.117(18) Uani 0.5 1 d D U P I -1
H41C H 1.008082 0.147014 0.886607 0.140 Uiso 0.5 1 calc R U P I -1
H41D H 0.971432 0.213144 0.865400 0.140 Uiso 0.5 1 calc R U P I -1
C412 C 0.9720(11) 0.166(2) 0.9247(10) 0.106(14) Uani 0.5 1 d D U P I -1
C413 C 0.9324(15) 0.247(4) 0.9919(15) 0.109(18) Uani 0.5 1 d D U P I -1
H41E H 0.927212 0.289547 1.011149 0.163 Uiso 0.5 1 calc R U P I -1
H41F H 0.907708 0.232729 0.969948 0.163 Uiso 0.5 1 calc R U P I -1
H41G H 0.943784 0.190809 1.006236 0.163 Uiso 0.5 1 calc R U P I -1
C414 C 0.9996(18) 0.089(4) 0.9532(15) 0.14(2) Uani 0.5 1 d D U P I -1
H414 H 1.013167 0.101161 0.981286 0.174 Uiso 0.5 1 calc R U P I -1
C415 C 0.9313(12) 0.134(4) 0.9075(17) 0.107(17) Uani 0.5 1 d D U P I -1
H41H H 0.930609 0.075741 0.893869 0.160 Uiso 0.5 1 calc R U P I -1
H41I H 0.920291 0.127451 0.929501 0.160 Uiso 0.5 1 calc R U P I -1
H41J H 0.915894 0.179189 0.887646 0.160 Uiso 0.5 1 calc R U P I -1
C416 C 1.003(4) 0.012(5) 0.939(3) 0.30(6) Uani 0.5 1 d D U P I -1
H41K H 0.989856 -0.000429 0.910728 0.363 Uiso 0.5 1 calc R U P I -1
H41L H 1.019755 -0.032522 0.955884 0.363 Uiso 0.5 1 calc R U P I -1
C451 C 0.9556(15) 0.051(3) 0.4230(14) 0.088(11) Uani 0.5 1 d D U P J 1
H451 H 0.940619 0.076960 0.438068 0.105 Uiso 0.5 1 calc R U P J 1
C452 C 0.9717(18) -0.031(3) 0.4329(15) 0.095(13) Uani 0.5 1 d D U P J 1
H452 H 0.966133 -0.067138 0.452851 0.114 Uiso 0.5 1 calc R U P J 1
C453 C 0.9978(14) -0.062(3) 0.4123(12) 0.104(14) Uani 0.5 1 d D U P J 1
H453 H 1.012340 -0.116441 0.422292 0.124 Uiso 0.5 1 calc R U P J 1
C454 C 1.0032(12) -0.021(2) 0.3795(10) 0.074(10) Uani 0.5 1 d D U P J 1
H454 H 1.018695 -0.047052 0.365119 0.089 Uiso 0.5 1 calc R U P J 1
C455 C 0.9834(9) 0.067(2) 0.3679(9) 0.070(8) Uani 0.5 1 d D U P J 1
C456 C 0.9608(11) 0.100(2) 0.3905(10) 0.075(9) Uani 0.5 1 d D U P J 1
N457 N 0.9447(11) 0.184(2) 0.3745(11) 0.080(9) Uani 0.5 1 d D U P J 1
C458 C 0.9582(10) 0.202(2) 0.3430(9) 0.066(7) Uani 0.5 1 d D U P J 1
C459 C 0.9811(8) 0.137(2) 0.3380(8) 0.070(8) Uani 0.5 1 d D U P J 1
C460 C 1.0015(7) 0.1617(19) 0.3096(8) 0.059(6) Uani 0.5 1 d D U P J 1
H46A H 0.998879 0.113499 0.288978 0.071 Uiso 0.5 1 calc R U P J 1
H46B H 1.029689 0.173689 0.324280 0.071 Uiso 0.5 1 calc R U P J 1
C461 C 0.9798(11) 0.249(2) 0.2899(9) 0.074(8) Uani 0.5 1 d D U P J 1
H46C H 0.961136 0.235542 0.262209 0.089 Uiso 0.5 1 calc R U P J 1
H46D H 0.998804 0.295072 0.287265 0.089 Uiso 0.5 1 calc R U P J 1
C462 C 0.9565(9) 0.288(2) 0.3184(8) 0.079(9) Uani 0.5 1 d D U P J 1
C463 C 0.919(2) 0.236(4) 0.391(2) 0.13(2) Uani 0.5 1 d D U P J 1
H46E H 0.915216 0.203128 0.413670 0.190 Uiso 0.5 1 calc R U P J 1
H46F H 0.931072 0.295630 0.400517 0.190 Uiso 0.5 1 calc R U P J 1
H46G H 0.893569 0.245655 0.369337 0.190 Uiso 0.5 1 calc R U P J 1
C464 C 0.9124(10) 0.316(3) 0.2904(11) 0.101(14) Uani 0.5 1 d D U P J 1
H464 H 0.908609 0.367802 0.273122 0.122 Uiso 0.5 1 calc R U P J 1
C465 C 0.9742(9) 0.366(2) 0.3434(8) 0.065(8) Uani 0.5 1 d D U P J 1
H46H H 0.972078 0.419489 0.325709 0.097 Uiso 0.5 1 calc R U P J 1
H46I H 0.960401 0.378811 0.362770 0.097 Uiso 0.5 1 calc R U P J 1
H46J H 1.001884 0.353827 0.358496 0.097 Uiso 0.5 1 calc R U P J 1
C466 C 0.8837(12) 0.272(4) 0.2909(10) 0.107(16) Uani 0.5 1 d D U P J 1
H46K H 0.887109 0.220414 0.308097 0.128 Uiso 0.5 1 calc R U P J 1
H46L H 0.858134 0.290361 0.274202 0.128 Uiso 0.5 1 calc R U P J 1
C501 C 0.7496(14) 0.480(4) 0.8241(15) 0.082(13) Uani 0.33 1 d D U P K 1
H501 H 0.767462 0.529712 0.829830 0.099 Uiso 0.33 1 calc R U P K 1
C502 C 0.7244(11) 0.468(3) 0.8441(13) 0.065(11) Uani 0.33 1 d D U P K 1
H502 H 0.723899 0.508886 0.865201 0.078 Uiso 0.33 1 calc R U P K 1
C503 C 0.6979(15) 0.391(4) 0.8329(15) 0.090(15) Uani 0.33 1 d D U P K 1
H503 H 0.683690 0.377286 0.850685 0.108 Uiso 0.33 1 calc R U P K 1
C504 C 0.6911(16) 0.337(4) 0.7994(17) 0.094(15) Uani 0.33 1 d D U P K 1
H504 H 0.670430 0.293416 0.791196 0.113 Uiso 0.33 1 calc R U P K 1
C505 C 0.7185(13) 0.351(3) 0.7775(14) 0.085(13) Uani 0.33 1 d D U P K 1
C506 C 0.7482(14) 0.415(4) 0.7938(15) 0.090(14) Uani 0.33 1 d D U P K 1
N507 N 0.7709(14) 0.418(5) 0.7682(15) 0.15(2) Uani 0.33 1 d D U P K 1
C508 C 0.7512(12) 0.363(3) 0.7358(13) 0.125(18) Uani 0.33 1 d D U P K 1
C509 C 0.7248(11) 0.310(3) 0.7426(14) 0.094(15) Uani 0.33 1 d D U P K 1
C510 C 0.731(3) 0.216(3) 0.730(3) 0.15(3) Uani 0.33 1 d D U P K 1
H51A H 0.706297 0.187003 0.714017 0.181 Uiso 0.33 1 calc R U P K 1
H51B H 0.744186 0.177707 0.754823 0.181 Uiso 0.33 1 calc R U P K 1
C511 C 0.759(2) 0.228(4) 0.705(3) 0.16(3) Uani 0.33 1 d D U P K 1
H51C H 0.744011 0.212710 0.675888 0.197 Uiso 0.33 1 calc R U P K 1
H51D H 0.781278 0.186635 0.714958 0.197 Uiso 0.33 1 calc R U P K 1
C512 C 0.7735(12) 0.331(4) 0.7078(14) 0.117(17) Uani 0.33 1 d D U P K 1
C513 C 0.8105(18) 0.456(8) 0.780(2) 0.22(5) Uani 0.33 1 d D U P K 1
H51E H 0.815748 0.491966 0.804933 0.329 Uiso 0.33 1 calc R U P K 1
H51F H 0.829585 0.405770 0.785105 0.329 Uiso 0.33 1 calc R U P K 1
H51G H 0.812757 0.494196 0.757921 0.329 Uiso 0.33 1 calc R U P K 1
C514 C 0.758(2) 0.388(5) 0.6660(16) 0.13(2) Uani 0.33 1 d D U P K 1
H514 H 0.761025 0.363117 0.641823 0.154 Uiso 0.33 1 calc R U P K 1
C515 C 0.8152(13) 0.349(6) 0.730(2) 0.15(3) Uani 0.33 1 d D U P K 1
H51H H 0.830678 0.329584 0.712908 0.220 Uiso 0.33 1 calc R U P K 1
H51I H 0.818943 0.414765 0.735097 0.220 Uiso 0.33 1 calc R U P K 1
H51J H 0.823687 0.315975 0.755633 0.220 Uiso 0.33 1 calc R U P K 1
C516 C 0.743(4) 0.464(6) 0.665(3) 0.22(5) Uani 0.33 1 d D U P K 1
H51K H 0.739892 0.489484 0.688876 0.261 Uiso 0.33 1 calc R U P K 1
H51L H 0.733819 0.497590 0.639879 0.261 Uiso 0.33 1 calc R U P K 1
C551 C 0.8740(14) 0.415(3) 0.4371(15) 0.098(9) Uani 0.33 1 d D U P L 1
H551 H 0.865123 0.462600 0.417809 0.118 Uiso 0.33 1 calc R U P L 1
C552 C 0.9024(14) 0.428(3) 0.4725(16) 0.101(9) Uani 0.33 1 d D U P L 1
H552 H 0.918537 0.480399 0.477139 0.121 Uiso 0.33 1 calc R U P L 1
C553 C 0.9082(16) 0.359(3) 0.5041(14) 0.100(9) Uani 0.33 1 d D U P L 1
H553 H 0.921591 0.377398 0.531558 0.120 Uiso 0.33 1 calc R U P L 1
C554 C 0.8958(13) 0.271(3) 0.4972(12) 0.090(8) Uani 0.33 1 d D U P L 1
H554 H 0.903800 0.225123 0.517716 0.109 Uiso 0.33 1 calc R U P L 1
C555 C 0.8691(14) 0.253(3) 0.4555(12) 0.091(8) Uani 0.33 1 d D U P L 1
C556 C 0.8577(13) 0.327(2) 0.4290(12) 0.096(8) Uani 0.33 1 d D U P L 1
N557 N 0.8303(10) 0.297(2) 0.3922(11) 0.093(7) Uani 0.33 1 d D U P L 1
C558 C 0.8233(11) 0.208(2) 0.3980(11) 0.087(7) Uani 0.33 1 d D U P L 1
C559 C 0.8442(13) 0.179(2) 0.4349(12) 0.088(7) Uani 0.33 1 d D U P L 1
C560 C 0.8372(14) 0.082(3) 0.4399(14) 0.096(8) Uani 0.33 1 d D U P L 1
H56A H 0.826682 0.072505 0.462497 0.115 Uiso 0.33 1 calc R U P L 1
H56B H 0.861622 0.046084 0.445526 0.115 Uiso 0.33 1 calc R U P L 1
C561 C 0.8068(13) 0.056(3) 0.3985(14) 0.097(8) Uani 0.33 1 d D U P L 1
H56C H 0.780807 0.046737 0.401599 0.116 Uiso 0.33 1 calc R U P L 1
H56D H 0.814582 -0.001948 0.388721 0.116 Uiso 0.33 1 calc R U P L 1
C562 C 0.8041(10) 0.136(3) 0.3660(12) 0.098(8) Uani 0.33 1 d D U P L 1
C563 C 0.8179(16) 0.355(3) 0.3559(14) 0.100(13) Uani 0.33 1 d D U P L 1
H56E H 0.828651 0.416228 0.363138 0.151 Uiso 0.33 1 calc R U P L 1
H56F H 0.827614 0.329338 0.334999 0.151 Uiso 0.33 1 calc R U P L 1
H56G H 0.789190 0.357926 0.345069 0.151 Uiso 0.33 1 calc R U P L 1
C564 C 0.7593(11) 0.158(4) 0.3402(15) 0.101(9) Uani 0.33 1 d D U P L 1
H564 H 0.742322 0.172202 0.355151 0.121 Uiso 0.33 1 calc R U P L 1
C565 C 0.8273(17) 0.122(5) 0.3386(18) 0.124(16) Uani 0.33 1 d D U P L 1
H56H H 0.814587 0.074940 0.318242 0.186 Uiso 0.33 1 calc R U P L 1
H56I H 0.828828 0.178717 0.324694 0.186 Uiso 0.33 1 calc R U P L 1
H56J H 0.853854 0.101396 0.354742 0.186 Uiso 0.33 1 calc R U P L 1
C566 C 0.7449(16) 0.159(6) 0.3023(17) 0.107(14) Uani 0.33 1 d D U P L 1
H56K H 0.760833 0.144793 0.286300 0.128 Uiso 0.33 1 calc R U P L 1
H56L H 0.717864 0.172495 0.289378 0.128 Uiso 0.33 1 calc R U P L 1
C601 C 0.9544(18) 0.141(3) 0.9089(18) 0.14(2) Uani 0.5 1 d D U P M 2
H601 H 0.934370 0.135071 0.920642 0.170 Uiso 0.5 1 calc R U P M 2
C602 C 0.978(2) 0.214(4) 0.917(2) 0.19(3) Uani 0.5 1 d D U P M 2
H602 H 0.976232 0.258810 0.935858 0.227 Uiso 0.5 1 calc R U P M 2
C603 C 1.0052(15) 0.224(4) 0.8949(18) 0.17(3) Uani 0.5 1 d D U P M 2
H603 H 1.023028 0.273708 0.902331 0.201 Uiso 0.5 1 calc R U P M 2
C604 C 1.0076(12) 0.168(3) 0.8647(15) 0.14(2) Uani 0.5 1 d D U P M 2
H604 H 1.023920 0.180635 0.849001 0.165 Uiso 0.5 1 calc R U P M 2
C605 C 0.9833(9) 0.086(2) 0.8582(9) 0.108(14) Uani 0.5 1 d D U P M 2
C606 C 0.9602(14) 0.073(2) 0.8829(12) 0.103(13) Uani 0.5 1 d D U P M 2
N607 N 0.9437(11) -0.014(2) 0.8746(11) 0.087(10) Uani 0.5 1 d D U P M 2
C608 C 0.9559(9) -0.051(2) 0.8447(10) 0.072(8) Uani 0.5 1 d D U P M 2
C609 C 0.9804(9) 0.003(2) 0.8352(9) 0.083(10) Uani 0.5 1 d D U P M 2
C610 C 0.9922(10) -0.037(3) 0.8023(10) 0.098(13) Uani 0.5 1 d D U P M 2
H61A H 1.021137 -0.037198 0.809655 0.118 Uiso 0.5 1 calc R U P M 2
H61B H 0.980434 -0.003815 0.776358 0.118 Uiso 0.5 1 calc R U P M 2
C611 C 0.9762(13) -0.136(3) 0.7986(13) 0.129(17) Uani 0.5 1 d D U P M 2
H61C H 0.998190 -0.179854 0.809328 0.155 Uiso 0.5 1 calc R U P M 2
H61D H 0.961968 -0.151257 0.769592 0.155 Uiso 0.5 1 calc R U P M 2
C612 C 0.9470(9) -0.144(2) 0.8246(10) 0.102(13) Uani 0.5 1 d D U P M 2
C613 C 0.9203(15) -0.054(4) 0.8974(16) 0.107(17) Uani 0.5 1 d D U P M 2
H61E H 0.916767 -0.008672 0.916714 0.160 Uiso 0.5 1 calc R U P M 2
H61F H 0.894543 -0.071795 0.878318 0.160 Uiso 0.5 1 calc R U P M 2
H61G H 0.933822 -0.107271 0.912480 0.160 Uiso 0.5 1 calc R U P M 2
C614 C 0.9585(14) -0.226(3) 0.8571(17) 0.15(2) Uani 0.5 1 d D U P M 2
H614 H 0.985168 -0.230441 0.874384 0.178 Uiso 0.5 1 calc R U P M 2
C615 C 0.9049(10) -0.150(3) 0.8010(18) 0.19(4) Uani 0.5 1 d D U P M 2
H61H H 0.899150 -0.210440 0.788022 0.287 Uiso 0.5 1 calc R U P M 2
H61I H 0.889632 -0.141900 0.819243 0.287 Uiso 0.5 1 calc R U P M 2
H61J H 0.897781 -0.103068 0.779821 0.287 Uiso 0.5 1 calc R U P M 2
C616 C 0.9353(19) -0.285(3) 0.8613(14) 0.16(3) Uani 0.5 1 d D U P M 2
H61K H 0.908383 -0.283426 0.844615 0.187 Uiso 0.5 1 calc R U P M 2
H61L H 0.944463 -0.331751 0.881277 0.187 Uiso 0.5 1 calc R U P M 2
C90A C 0.9268(19) -0.192(6) 0.839(2) 0.13(2) Uani 0.33 1 d D U P N 1
H90A H 0.918368 -0.162081 0.860528 0.155 Uiso 0.33 1 calc R U P N 1
H90B H 0.916131 -0.254557 0.835000 0.155 Uiso 0.33 1 calc R U P N 1
C90B C 0.9721(19) -0.194(4) 0.852(3) 0.12(2) Uani 0.33 1 d D U P N 1
H90C H 0.980432 -0.222867 0.831050 0.142 Uiso 0.33 1 calc R U P N 1
H90D H 0.983402 -0.227995 0.878234 0.142 Uiso 0.33 1 calc R U P N 1
C90C C 0.986(2) -0.093(5) 0.858(3) 0.13(2) Uani 0.33 1 d D U P N 1
H90E H 0.972374 -0.059752 0.874580 0.157 Uiso 0.33 1 calc R U P N 1
H90F H 1.014581 -0.090043 0.873192 0.157 Uiso 0.33 1 calc R U P N 1
C90D C 0.976(3) -0.050(6) 0.816(3) 0.18(3) Uani 0.33 1 d D U P N 1
H90G H 1.000038 -0.041667 0.808614 0.218 Uiso 0.33 1 calc R U P N 1
H90H H 0.963159 0.009703 0.814655 0.218 Uiso 0.33 1 calc R U P N 1
C90E C 0.948(3) -0.117(8) 0.785(2) 0.19(3) Uani 0.33 1 d D U P N 1
H90I H 0.938389 -0.088977 0.757331 0.227 Uiso 0.33 1 calc R U P N 1
H90J H 0.961598 -0.173794 0.783626 0.227 Uiso 0.33 1 calc R U P N 1
C90F C 0.912(2) -0.137(8) 0.799(3) 0.14(2) Uani 0.33 1 d D U P N 1
H90K H 0.892546 -0.172545 0.777507 0.168 Uiso 0.33 1 calc R U P N 1
H90L H 0.900201 -0.079263 0.803052 0.168 Uiso 0.33 1 calc R U P N 1
C91A C 0.9270(13) 0.406(5) 0.3478(18) 0.18(2) Uani 0.5 1 d D U P O 2
H91A H 0.925072 0.343639 0.357948 0.219 Uiso 0.5 1 calc R U P O 2
H91B H 0.902099 0.438130 0.344345 0.219 Uiso 0.5 1 calc R U P O 2
C91B C 0.9341(19) 0.401(8) 0.3063(17) 0.23(3) Uani 0.5 1 d D U P O 2
H91C H 0.926980 0.459503 0.291783 0.277 Uiso 0.5 1 calc R U P O 2
H91D H 0.917122 0.352781 0.289054 0.277 Uiso 0.5 1 calc R U P O 2
C91C C 0.9779(19) 0.379(8) 0.3132(19) 0.20(3) Uani 0.5 1 d D U P O 2
H91E H 0.993809 0.434730 0.316739 0.236 Uiso 0.5 1 calc R U P O 2
H91F H 0.980761 0.342596 0.290276 0.236 Uiso 0.5 1 calc R U P O 2
C91D C 0.990(2) 0.321(5) 0.354(2) 0.20(3) Uani 0.5 1 d D U P O 2
H91G H 0.968592 0.278452 0.353720 0.242 Uiso 0.5 1 calc R U P O 2
H91H H 1.014039 0.285374 0.357314 0.242 Uiso 0.5 1 calc R U P O 2
C91E C 0.9971(15) 0.392(6) 0.3888(17) 0.19(3) Uani 0.5 1 d D U P O 2
H91I H 1.000728 0.360388 0.414970 0.230 Uiso 0.5 1 calc R U P O 2
H91J H 1.021225 0.427013 0.391635 0.230 Uiso 0.5 1 calc R U P O 2
C91F C 0.962(2) 0.457(5) 0.379(2) 0.21(3) Uani 0.5 1 d D U P O 2
H91K H 0.967290 0.514975 0.367197 0.246 Uiso 0.5 1 calc R U P O 2
H91L H 0.955751 0.471839 0.404209 0.246 Uiso 0.5 1 calc R U P O 2
C92A C 0.8615(16) 0.183(3) 0.4543(19) 0.19(2) Uani 0.5 1 d D U P P 2
H92A H 0.833859 0.163833 0.448081 0.223 Uiso 0.5 1 calc R U P P 2
H92B H 0.871955 0.151323 0.434923 0.223 Uiso 0.5 1 calc R U P P 2
C92B C 0.8853(15) 0.156(3) 0.4977(19) 0.17(2) Uani 0.5 1 d D U P P 2
H92C H 0.866209 0.131338 0.509862 0.200 Uiso 0.5 1 calc R U P P 2
H92D H 0.901731 0.103501 0.495352 0.200 Uiso 0.5 1 calc R U P P 2
C92C C 0.9119(18) 0.219(4) 0.5291(18) 0.19(2) Uani 0.5 1 d D U P P 2
H92E H 0.937923 0.188750 0.540095 0.225 Uiso 0.5 1 calc R U P P 2
H92F H 0.901495 0.223129 0.552008 0.225 Uiso 0.5 1 calc R U P P 2
C92D C 0.9185(19) 0.315(4) 0.517(2) 0.19(2) Uani 0.5 1 d D U P P 2
H92G H 0.946977 0.328419 0.527250 0.233 Uiso 0.5 1 calc R U P P 2
H92H H 0.905352 0.358317 0.529800 0.233 Uiso 0.5 1 calc R U P P 2
C92E C 0.903(2) 0.329(5) 0.471(2) 0.22(3) Uani 0.5 1 d D U P P 2
H92I H 0.900615 0.395330 0.464907 0.267 Uiso 0.5 1 calc R U P P 2
H92J H 0.922247 0.304373 0.458889 0.267 Uiso 0.5 1 calc R U P P 2
C92F C 0.8633(17) 0.285(4) 0.449(2) 0.19(2) Uani 0.5 1 d D U P P 2
H92K H 0.855829 0.298331 0.419240 0.228 Uiso 0.5 1 calc R U P P 2
H92L H 0.843551 0.314105 0.458752 0.228 Uiso 0.5 1 calc R U P P 2
C93A C 0.7195(17) 0.424(5) 0.809(2) 0.12(2) Uani 0.33 1 d D U P Q 2
H93A H 0.702883 0.387815 0.820828 0.147 Uiso 0.33 1 calc R U P Q 2
H93B H 0.702439 0.446550 0.781930 0.147 Uiso 0.33 1 calc R U P Q 2
C93B C 0.7363(18) 0.505(5) 0.8367(18) 0.085(14) Uani 0.33 1 d D U P Q 2
H93C H 0.737224 0.490682 0.864810 0.102 Uiso 0.33 1 calc R U P Q 2
H93D H 0.718869 0.558294 0.827001 0.102 Uiso 0.33 1 calc R U P Q 2
C93C C 0.778(2) 0.530(6) 0.837(2) 0.12(2) Uani 0.33 1 d D U P Q 2
H93E H 0.783522 0.593953 0.845666 0.147 Uiso 0.33 1 calc R U P Q 2
H93F H 0.797318 0.491083 0.857749 0.147 Uiso 0.33 1 calc R U P Q 2
C93D C 0.782(3) 0.515(5) 0.795(2) 0.12(2) Uani 0.33 1 d D U P Q 2
H93G H 0.807748 0.537664 0.795654 0.147 Uiso 0.33 1 calc R U P Q 2
H93H H 0.761259 0.550511 0.774476 0.147 Uiso 0.33 1 calc R U P Q 2
C93E C 0.778(3) 0.413(5) 0.784(3) 0.17(3) Uani 0.33 1 d D U P Q 2
H93I H 0.766935 0.407392 0.753873 0.199 Uiso 0.33 1 calc R U P Q 2
H93J H 0.803978 0.384885 0.793548 0.199 Uiso 0.33 1 calc R U P Q 2
C93F C 0.751(3) 0.362(4) 0.803(3) 0.14(2) Uani 0.33 1 d D U P Q 2
H93K H 0.737780 0.310804 0.784427 0.174 Uiso 0.33 1 calc R U P Q 2
H93L H 0.766792 0.335473 0.829371 0.174 Uiso 0.33 1 calc R U P Q 2
C94A C 0.883(4) 1.079(10) 0.930(3) 0.15(2) Uani 0.25 1 d D U P R 1
H94A H 0.901920 1.033225 0.926628 0.182 Uiso 0.25 1 calc R U P R 1
H94B H 0.876082 1.120045 0.905882 0.182 Uiso 0.25 1 calc R U P R 1
C94B C 0.845(4) 1.029(7) 0.930(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94C H 0.832716 0.998039 0.903689 0.177 Uiso 0.25 1 calc R U P R 1
H94D H 0.852432 0.981958 0.951986 0.177 Uiso 0.25 1 calc R U P R 1
C94C C 0.817(3) 1.097(10) 0.938(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94E H 0.792886 1.064968 0.938568 0.181 Uiso 0.25 1 calc R U P R 1
H94F H 0.808595 1.142202 0.915427 0.181 Uiso 0.25 1 calc R U P R 1
C94D C 0.835(3) 1.148(9) 0.979(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94G H 0.833434 1.214647 0.974025 0.181 Uiso 0.25 1 calc R U P R 1
H94H H 0.820993 1.133072 0.997743 0.181 Uiso 0.25 1 calc R U P R 1
C94E C 0.879(4) 1.121(8) 0.999(3) 0.15(2) Uani 0.25 1 d D U P R 1
H94I H 0.880481 1.057058 1.007672 0.180 Uiso 0.25 1 calc R U P R 1
H94J H 0.890884 1.159484 1.023362 0.180 Uiso 0.25 1 calc R U P R 1
C94F C 0.902(3) 1.134(9) 0.969(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94K H 0.929299 1.113006 0.982573 0.185 Uiso 0.25 1 calc R U P R 1
H94L H 0.902466 1.198902 0.962310 0.185 Uiso 0.25 1 calc R U P R 1
C98A C 0.777(5) 0.141(10) 0.712(3) 0.19(4) Uani 0.25 1 d D U P S 2
H98A H 0.804996 0.135768 0.716197 0.230 Uiso 0.25 1 calc R U P S 2
H98B H 0.763661 0.174344 0.686534 0.230 Uiso 0.25 1 calc R U P S 2
C98B C 0.771(4) 0.192(6) 0.748(4) 0.15(3) Uani 0.25 1 d D U P S 2
H98C H 0.742964 0.189118 0.746160 0.180 Uiso 0.25 1 calc R U P S 2
H98D H 0.778309 0.256346 0.747689 0.180 Uiso 0.25 1 calc R U P S 2
C98C C 0.796(3) 0.149(8) 0.789(3) 0.16(3) Uani 0.25 1 d D U P S 2
H98E H 0.787049 0.170848 0.811408 0.186 Uiso 0.25 1 calc R U P S 2
H98F H 0.823895 0.168276 0.795685 0.186 Uiso 0.25 1 calc R U P S 2
C98D C 0.794(3) 0.045(7) 0.787(3) 0.15(3) Uani 0.25 1 d D U P S 2
H98G H 0.793270 0.018939 0.812941 0.177 Uiso 0.25 1 calc R U P S 2
H98H H 0.816455 0.019206 0.780800 0.177 Uiso 0.25 1 calc R U P S 2
C98E C 0.755(4) 0.021(8) 0.752(4) 0.19(4) Uani 0.25 1 d D U P S 2
H98I H 0.733108 0.054702 0.755819 0.226 Uiso 0.25 1 calc R U P S 2
H98J H 0.749769 -0.045175 0.752805 0.226 Uiso 0.25 1 calc R U P S 2
C98F C 0.758(5) 0.045(9) 0.710(3) 0.20(4) Uani 0.25 1 d D U P S 2
H98K H 0.732107 0.044005 0.688791 0.235 Uiso 0.25 1 calc R U P S 2
H98L H 0.775136 -0.000315 0.702586 0.235 Uiso 0.25 1 calc R U P S 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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N261 103.3(8) . 3_444
N101 Zn1 I12 107.9(7) . .
N261 Zn1 I12 104.3(9) 3_444 .
N101 Zn1 I11 112.1(9) . .
N261 Zn1 I11 105.8(7) 3_444 .
I12 Zn1 I11 121.6(5) . .
N261 Zn1A N101 100.2(10) 3_444 .
N261 Zn1A I13 105.9(12) 3_444 .
N101 Zn1A I13 101.7(12) . .
N261 Zn1A I14 109.6(12) 3_444 .
N101 Zn1A I14 108.2(11) . .
I13 Zn1A I14 127.7(10) . .
N111 Zn2 N151 97.5(12) . 3_445
N111 Zn2 I21 105.0(11) . .
N151 Zn2 I21 110.0(9) 3_445 .
N111 Zn2 I22 110.8(10) . .
N151 Zn2 I22 109.7(11) 3_445 .
I21 Zn2 I22 121.2(10) . .
N111 Zn2A N151 106.7(12) . 3_445
N111 Zn2A I24 109.0(10) . .
N151 Zn2A I24 105.2(9) 3_445 .
N111 Zn2A I23 108.2(9) . .
N151 Zn2A I23 109.5(9) 3_445 .
I24 Zn2A I23 117.8(7) . .
N141 Zn3 N121 101.1(6) . .
N141 Zn3 I33 108.6(5) . .
N121 Zn3 I33 109.6(5) . .
N141 Zn3 I34 103.8(6) . .
N121 Zn3 I34 106.9(6) . .
I33 Zn3 I34 124.3(3) . .
N141 Zn3 I32 109.1(5) . .
N121 Zn3 I32 107.1(6) . .
N141 Zn3 I31 108.6(5) . .
N121 Zn3 I31 106.6(5) . .
I32 Zn3 I31 122.3(3) . .
N161 Zn4 N201 101.3(6) . .
N161 Zn4 I41 104.2(6) . .
N201 Zn4 I41 107.3(5) . .
N161 Zn4 I42 107.2(6) . .
N201 Zn4 I42 111.0(5) . .
I41 Zn4 I42 123.4(3) . .
N201 Zn4A N161 104.6(11) . .
N201 Zn4A I43 113.4(8) . .
N161 Zn4A I43 115.4(11) . .
N201 Zn4A I44 98.4(10) . .
N161 Zn4A I44 96.2(9) . .
I43 Zn4A I44 125.5(11) . .
N251 Zn5 N211 98.5(11) 3_545 .
N251 Zn5 I51 115.4(13) 3_545 .
N211 Zn5 I51 107.2(10) . .
N251 Zn5 I52 105.1(10) 3_545 .
N211 Zn5 I52 105.4(12) . .
I51 Zn5 I52 122.3(10) . .
N211 Zn5A N251 103.7(9) . 3_545
N211 Zn5A I54 107.4(10) . .
N251 Zn5A I54 109.6(9) 3_545 .
N211 Zn5A I53 108.1(8) . .
N251 Zn5A I53 101.6(10) 3_545 .
I54 Zn5A I53 124.6(7) . .
N241 Zn6 N221 102.2(6) . .
N241 Zn6 I62 109.3(5) . .
N221 Zn6 I62 113.1(5) . .
N241 Zn6 I61 108.0(5) . .
N221 Zn6 I61 105.4(5) . .
I62 Zn6 I61 117.6(2) . .
N241 Zn6A N221 97.2(9) . .
N241 Zn6A I63 116.2(9) . .
N221 Zn6A I63 110.5(10) . .
N241 Zn6A I64 103.9(10) . .
N221 Zn6A I64 104.8(8) . .
I63 Zn6A I64 121.1(9) . .
C102 N101 C106 120.7(14) . .
C102 N101 Zn1 117.3(13) . .
C106 N101 Zn1 121.9(13) . .
C102 N101 Zn1A 124.4(14) . .
C106 N101 Zn1A 114.8(14) . .
N101 C102 C103 122.4(18) . .
N101 C102 H102 118.8 . .
C103 C102 H102 118.8 . .
C104 C103 C102 118.5(18) . .
C104 C103 H103 120.7 . .
C102 C103 H103 120.7 . .
C105 C104 C103 120.3(14) . .
C105 C104 C131 119.5(14) . .
C103 C104 C131 119.7(15) . .
C104 C105 C106 117.4(15) . .
C104 C105 H105 121.3 . .
C106 C105 H105 121.3 . .
N101 C106 C105 120.1(15) . .
N101 C106 H106 119.9 . .
C105 C106 H106 119.9 . .
C112 N111 C116 112.8(17) . .
C112 N111 Zn2A 127.8(17) . .
C116 N111 Zn2A 118.4(16) . .
C112 N111 Zn2 125.8(17) . .
C116 N111 Zn2 121.4(16) . .
N111 C112 C113 130(2) . .
N111 C112 H112 115.1 . .
C113 C112 H112 115.1 . .
C114 C113 C112 116(2) . .
C114 C113 H113 122.1 . .
C112 C113 H113 122.1 . .
C115 C114 C113 115.9(17) . .
C115 C114 C133 121.0(15) . .
C113 C114 C133 122.6(16) . .
C114 C115 C116 119.1(19) . .
C114 C115 H115 120.4 . .
C116 C115 H115 120.4 . .
N111 C116 C115 124(2) . .
N111 C116 H116 118.1 . .
C115 C116 H116 118.1 . .
C122 N121 C126 119.3(16) . .
C122 N121 Zn3 120.5(13) . .
C126 N121 Zn3 120.2(12) . .
N121 C122 C123 121.8(15) . .
N121 C122 H122 119.1 . .
C123 C122 H122 119.1 . .
C124 C123 C122 118.0(14) . .
C124 C123 H123 121.0 . .
C122 C123 H123 121.0 . .
C125 C124 C123 120.8(17) . .
C125 C124 C135 120.9(15) . .
C123 C124 C135 118.3(14) . .
C124 C125 C126 117.3(19) . .
C124 C125 H125 121.4 . .
C126 C125 H125 121.4 . .
N121 C126 C125 122.5(17) . .
N121 C126 H126 118.7 . .
C125 C126 H126 118.8 . .
N132 C131 N136 128.9(14) . .
N132 C131 C104 115.7(13) . .
N136 C131 C104 115.4(13) . .
C131 N132 C133 113.5(13) . .
N134 C133 N132 125.0(14) . .
N134 C133 C114 119.6(14) . .
N132 C133 C114 115.3(13) . .
C135 N134 C133 114.6(14) . .
N134 C135 N136 125.3(15) . .
N134 C135 C124 118.3(15) . .
N136 C135 C124 116.4(14) . .
C131 N136 C135 112.4(13) . .
C142 N141 C146 118.3(15) . .
C142 N141 Zn3 120.9(13) . .
C146 N141 Zn3 120.8(11) . .
N141 C142 C143 120.8(18) . .
N141 C142 H142 119.6 . .
C143 C142 H142 119.6 . .
C144 C143 C142 119.4(16) . .
C144 C143 H143 120.3 . .
C142 C143 H143 120.3 . .
C145 C144 C143 118.5(15) . .
C145 C144 C171 120.8(16) . .
C143 C144 C171 120.7(15) . .
C146 C145 C144 119.7(16) . .
C146 C145 H145 120.2 . .
C144 C145 H145 120.2 . .
C145 C146 N141 123.2(15) . .
C145 C146 H146 118.4 . .
N141 C146 H146 118.4 . .
C156 N151 C152 121.0(19) . .
C156 N151 Zn2A 121.4(16) . 3
C152 N151 Zn2A 117.6(15) . 3
C156 N151 Zn2 114.0(16) . 3
C152 N151 Zn2 124.9(15) . 3
N151 C152 C153 122.6(18) . .
N151 C152 H152 118.7 . .
C153 C152 H152 118.7 . .
C152 C153 C154 118.9(18) . .
C152 C153 H153 120.6 . .
C154 C153 H153 120.6 . .
C155 C154 C153 115.1(18) . .
C155 C154 C173 121.5(15) . .
C153 C154 C173 123.3(16) . .
C156 C155 C154 121.5(18) . .
C156 C155 H155 119.3 . .
C154 C155 H155 119.3 . .
N151 C156 C155 121(2) . .
N151 C156 H156 119.6 . .
C155 C156 H156 119.6 . .
C166 N161 C162 115.7(15) . .
C166 N161 Zn4 120.3(12) . .
C162 N161 Zn4 123.9(11) . .
C166 N161 Zn4A 125.3(13) . .
C162 N161 Zn4A 118.1(12) . .
N161 C162 C163 124.5(15) . .
N161 C162 H162 117.7 . .
C163 C162 H162 117.7 . .
C164 C163 C162 116.8(16) . .
C164 C163 H163 121.6 . .
C162 C163 H163 121.6 . .
C163 C164 C165 118.8(15) . .
C163 C164 C175 119.3(16) . .
C165 C164 C175 121.9(14) . .
C166 C165 C164 118.2(15) . .
C166 C165 H165 120.9 . .
C164 C165 H165 120.9 . .
N161 C166 C165 125.8(17) . .
N161 C166 H166 117.1 . .
C165 C166 H166 117.1 . .
N172 C171 N176 124.5(15) . .
N172 C171 C144 119.3(15) . .
N176 C171 C144 115.9(16) . .
C173 N172 C171 114.7(14) . .
N172 C173 N174 126.3(16) . .
N172 C173 C154 118.3(14) . .
N174 C173 C154 115.4(15) . .
C175 N174 C173 115.2(15) . .
N174 C175 N176 123.3(15) . .
N174 C175 C164 117.7(14) . .
N176 C175 C164 118.7(15) . .
C175 N176 C171 115.9(15) . .
C202 N201 C206 115.0(17) . .
C202 N201 Zn4A 132.2(16) . .
C206 N201 Zn4A 112.8(13) . .
C202 N201 Zn4 119.0(15) . .
C206 N201 Zn4 126.0(12) . .
N201 C202 C203 124(2) . .
N201 C202 H202 118.2 . .
C203 C202 H202 118.2 . .
C202 C203 C204 119.3(18) . .
C202 C203 H203 120.3 . .
C204 C203 H203 120.3 . .
C203 C204 C205 115.3(18) . .
C203 C204 C231 120.5(15) . .
C205 C204 C231 124.1(15) . .
C206 C205 C204 121.9(18) . .
C206 C205 H205 119.0 . .
C204 C205 H205 119.0 . .
C205 C206 N201 124.3(16) . .
C205 C206 H206 117.8 . .
N201 C206 H206 117.8 . .
C216 N211 C212 115.9(14) . .
C216 N211 Zn5A 118.7(13) . .
C212 N211 Zn5A 125.5(11) . .
C216 N211 Zn5 124.7(13) . .
C212 N211 Zn5 119.4(11) . .
C213 C212 N211 124.3(13) . .
C213 C212 H212 117.9 . .
N211 C212 H212 117.9 . .
C212 C213 C214 119.1(14) . .
C212 C213 H213 120.4 . .
C214 C213 H213 120.4 . .
C213 C214 C215 118.0(14) . .
C213 C214 C233 120.2(14) . .
C215 C214 C233 121.8(14) . .
C216 C215 C214 118.4(15) . .
C216 C215 H215 120.8 . .
C214 C215 H215 120.8 . .
N211 C216 C215 124.0(16) . .
N211 C216 H216 118.0 . .
C215 C216 H216 118.0 . .
C226 N221 C222 115.2(18) . .
C226 N221 Zn6 124.2(16) . .
C222 N221 Zn6 120.5(13) . .
C226 N221 Zn6A 115.7(16) . .
C222 N221 Zn6A 129.0(13) . .
N221 C222 C223 123(2) . .
N221 C222 H222 118.6 . .
C223 C222 H222 118.6 . .
C224 C223 C222 122(2) . .
C224 C223 H223 119.1 . .
C222 C223 H223 119.1 . .
C223 C224 C225 116.0(18) . .
C223 C224 C235 126.0(18) . .
C225 C224 C235 118.0(16) . .
C224 C225 C226 118(2) . .
C224 C225 H225 121.2 . .
C226 C225 H225 121.2 . .
N221 C226 C225 126(3) . .
N221 C226 H226 117.0 . .
C225 C226 H226 117.0 . .
N232 C231 N236 123.3(15) . .
N232 C231 C204 118.4(13) . .
N236 C231 C204 118.2(14) . .
C233 N232 C231 116.3(13) . .
N232 C233 N234 125.1(15) . .
N232 C233 C214 115.3(14) . .
N234 C233 C214 119.5(15) . .
C233 N234 C235 113.7(13) . .
N236 C235 N234 124.8(14) . .
N236 C235 C224 117.4(15) . .
N234 C235 C224 117.7(14) . .
C235 N236 C231 116.3(14) . .
C242 N241 C246 114.3(15) . .
C242 N241 Zn6A 125.5(14) . .
C246 N241 Zn6A 119.1(13) . .
C242 N241 Zn6 119.0(12) . .
C246 N241 Zn6 126.7(12) . .
C243 C242 N241 124.2(16) . .
C243 C242 H242 117.9 . .
N241 C242 H242 117.9 . .
C242 C243 C244 120.5(17) . .
C242 C243 H243 119.7 . .
C244 C243 H243 119.7 . .
C245 C244 C243 117.6(16) . .
C245 C244 C271 121.9(15) . .
C243 C244 C271 120.5(15) . .
C246 C245 C244 118.3(17) . .
C246 C245 H245 120.8 . .
C244 C245 H245 120.8 . .
N241 C246 C245 124.9(17) . .
N241 C246 H246 117.5 . .
C245 C246 H246 117.5 . .
C252 N251 C256 118.4(16) . .
C252 N251 Zn5A 121.0(13) . 3_455
C256 N251 Zn5A 120.4(13) . 3_455
C252 N251 Zn5 118.3(14) . 3_455
C256 N251 Zn5 123.3(14) . 3_455
N251 C252 C253 123.6(16) . .
N251 C252 H252 118.2 . .
C253 C252 H252 118.2 . .
C254 C253 C252 118.2(16) . .
C254 C253 H253 120.9 . .
C252 C253 H253 120.9 . .
C253 C254 C255 117.3(15) . .
C253 C254 C273 122.6(15) . .
C255 C254 C273 119.9(14) . .
C256 C255 C254 119.7(16) . .
C256 C255 H255 120.2 . .
C254 C255 H255 120.2 . .
N251 C256 C255 122.8(18) . .
N251 C256 H256 118.6 . .
C255 C256 H256 118.6 . .
C266 N261 C262 120.1(14) . .
C266 N261 Zn1 120.6(11) . 3_556
C262 N261 Zn1 118.8(12) . 3_556
C266 N261 Zn1A 122.5(12) . 3_556
C262 N261 Zn1A 117.4(13) . 3_556
Zn1 N261 Zn1A 7.6(13) 3_556 3_556
N261 C262 C263 120.7(16) . .
N261 C262 H262 119.7 . .
C263 C262 H262 119.7 . .
C264 C263 C262 119.2(15) . .
C264 C263 H263 120.4 . .
C262 C263 H263 120.4 . .
C263 C264 C265 118.2(14) . .
C263 C264 C275 121.3(14) . .
C265 C264 C275 120.4(14) . .
C264 C265 C266 120.5(16) . .
C264 C265 H265 119.8 . .
C266 C265 H265 119.8 . .
N261 C266 C265 121.1(15) . .
N261 C266 H266 119.5 . .
C265 C266 H266 119.5 . .
N276 C271 N272 124.5(15) . .
N276 C271 C244 117.0(13) . .
N272 C271 C244 118.4(14) . .
C273 N272 C271 113.9(13) . .
N274 C273 N272 126.3(14) . .
N274 C273 C254 117.2(14) . .
N272 C273 C254 116.5(13) . .
C275 N274 C273 113.6(13) . .
N274 C275 N276 127.0(13) . .
N274 C275 C264 116.6(14) . .
N276 C275 C264 116.4(12) . .
C271 N276 C275 114.5(12) . .
C302 C301 C306 118(3) . .
C302 C301 H301 121.0 . .
C306 C301 H301 121.0 . .
C301 C302 C303 118(3) . .
C301 C302 H302 121.0 . .
C303 C302 H302 121.0 . .
C304 C303 C302 126(3) . .
C304 C303 H303 116.9 . .
C302 C303 H303 116.9 . .
C303 C304 C305 114(3) . .
C303 C304 H304 123.2 . .
C305 C304 H304 123.2 . .
C306 C305 C309 106(2) . .
C306 C305 C304 118(2) . .
C309 C305 C304 135(2) . .
C305 C306 C301 124(2) . .
C305 C306 N307 108(2) . .
C301 C306 N307 127(2) . .
C308 N307 C306 104.6(19) . .
C308 N307 C313 134(2) . .
C306 N307 C313 122(2) . .
C309 C308 N307 114(2) . .
C309 C308 C312 117(2) . .
N307 C308 C312 129(2) . .
C308 C309 C305 107(2) . .
C308 C309 C310 111(2) . .
C305 C309 C310 142(2) . .
C309 C310 C311 104(2) . .
C309 C310 H31A 111.0 . .
C311 C310 H31A 111.0 . .
C309 C310 H31B 111.0 . .
C311 C310 H31B 111.0 . .
H31A C310 H31B 109.0 . .
C310 C311 C312 108(2) . .
C310 C311 H31C 110.2 . .
C312 C311 H31C 110.2 . .
C310 C311 H31D 110.2 . .
C312 C311 H31D 110.2 . .
H31C C311 H31D 108.5 . .
C315 C312 C308 113(3) . .
C315 C312 C311 116(3) . .
C308 C312 C311 97(2) . .
C315 C312 C314 108(3) . .
C308 C312 C314 111(2) . .
C311 C312 C314 112(2) . .
N307 C313 H31E 109.5 . .
N307 C313 H31F 109.5 . .
H31E C313 H31F 109.5 . .
N307 C313 H31G 109.5 . .
H31E C313 H31G 109.5 . .
H31F C313 H31G 109.5 . .
C316 C314 C312 119(4) . .
C316 C314 H314 120.6 . .
C312 C314 H314 120.6 . .
C312 C315 H31H 109.5 . .
C312 C315 H31I 109.5 . .
H31H C315 H31I 109.5 . .
C312 C315 H31J 109.5 . .
H31H C315 H31J 109.5 . .
H31I C315 H31J 109.5 . .
C314 C316 H31K 120.0 . .
C314 C316 H31L 120.0 . .
H31K C316 H31L 120.0 . .
C352 C351 C356 119(3) . .
C352 C351 H351 120.3 . .
C356 C351 H351 120.3 . .
C351 C352 C353 116(3) . .
C351 C352 H352 121.9 . .
C353 C352 H352 121.9 . .
C354 C353 C352 122(3) . .
C354 C353 H353 119.0 . .
C352 C353 H353 119.0 . .
C353 C354 C355 115(3) . .
C353 C354 H354 122.6 . .
C355 C354 H354 122.6 . .
C356 C355 C359 106(2) . .
C356 C355 C354 117(3) . .
C359 C355 C354 137(2) . .
C355 C356 N357 109(2) . .
C355 C356 C351 123(3) . .
N357 C356 C351 127(2) . .
C358 N357 C356 105(2) . .
C358 N357 C363 132(3) . .
C356 N357 C363 123(3) . .
C359 C358 N357 113(2) . .
C359 C358 C362 116(2) . .
N357 C358 C362 130(2) . .
C358 C359 C355 107(2) . .
C358 C359 C360 112(2) . .
C355 C359 C360 141(2) . .
C359 C360 C361 102(2) . .
C359 C360 H36A 111.3 . .
C361 C360 H36A 111.3 . .
C359 C360 H36B 111.3 . .
C361 C360 H36B 111.3 . .
H36A C360 H36B 109.2 . .
C360 C361 C362 106(2) . .
C360 C361 H36C 110.4 . .
C362 C361 H36C 110.4 . .
C360 C361 H36D 110.4 . .
C362 C361 H36D 110.4 . .
H36C C361 H36D 108.6 . .
C365 C362 C358 108(3) . .
C365 C362 C364 110(3) . .
C358 C362 C364 115(3) . .
C365 C362 C361 117(3) . .
C358 C362 C361 96(2) . .
C364 C362 C361 111(2) . .
N357 C363 H36E 109.5 . .
N357 C363 H36F 109.5 . .
H36E C363 H36F 109.5 . .
N357 C363 H36G 109.5 . .
H36E C363 H36G 109.5 . .
H36F C363 H36G 109.5 . .
C366 C364 C362 127(4) . .
C366 C364 H364 116.7 . .
C362 C364 H364 116.7 . .
C362 C365 H36H 109.5 . .
C362 C365 H36I 109.5 . .
H36H C365 H36I 109.5 . .
C362 C365 H36J 109.5 . .
H36H C365 H36J 109.5 . .
H36I C365 H36J 109.5 . .
C364 C366 H36K 120.0 . .
C364 C366 H36L 120.0 . .
H36K C366 H36L 120.0 . .
C402 C401 C406 118(3) . .
C402 C401 H401 120.8 . .
C406 C401 H401 120.8 . .
C401 C402 C403 119(3) . .
C401 C402 H402 120.6 . .
C403 C402 H402 120.6 . .
C404 C403 C402 125(3) . .
C404 C403 H403 117.7 . .
C402 C403 H403 117.7 . .
C403 C404 C405 115(3) . .
C403 C404 H404 122.4 . .
C405 C404 H404 122.4 . .
C406 C405 C409 107(2) . .
C406 C405 C404 118(2) . .
C409 C405 C404 135(2) . .
C405 C406 C401 124(3) . .
C405 C406 N407 108(2) . .
C401 C406 N407 128(2) . .
C408 N407 C406 106(2) . .
C408 N407 C413 132(3) . .
C406 N407 C413 122(3) . .
C409 C408 N407 113(2) . .
C409 C408 C412 116(2) . .
N407 C408 C412 132(2) . .
C408 C409 C405 106.8(19) . .
C408 C409 C410 112(2) . .
C405 C409 C410 141(2) . .
C409 C410 C411 102(2) . .
C409 C410 H41A 111.4 . .
C411 C410 H41A 111.4 . .
C409 C410 H41B 111.4 . .
C411 C410 H41B 111.4 . .
H41A C410 H41B 109.3 . .
C410 C411 C412 107(2) . .
C410 C411 H41C 110.4 . .
C412 C411 H41C 110.4 . .
C410 C411 H41D 110.4 . .
C412 C411 H41D 110.4 . .
H41C C411 H41D 108.6 . .
C415 C412 C408 113(3) . .
C415 C412 C414 111(3) . .
C408 C412 C414 112(3) . .
C415 C412 C411 115(3) . .
C408 C412 C411 97(2) . .
C414 C412 C411 108(3) . .
N407 C413 H41E 109.5 . .
N407 C413 H41F 109.5 . .
H41E C413 H41F 109.5 . .
N407 C413 H41G 109.5 . .
H41E C413 H41G 109.5 . .
H41F C413 H41G 109.5 . .
C416 C414 C412 121(4) . .
C416 C414 H414 119.6 . .
C412 C414 H414 119.6 . .
C412 C415 H41H 109.5 . .
C412 C415 H41I 109.5 . .
H41H C415 H41I 109.5 . .
C412 C415 H41J 109.5 . .
H41H C415 H41J 109.5 . .
H41I C415 H41J 109.5 . .
C414 C416 H41K 120.0 . .
C414 C416 H41L 120.0 . .
H41K C416 H41L 120.0 . .
C452 C451 C456 120(3) . .
C452 C451 H451 119.9 . .
C456 C451 H451 119.9 . .
C451 C452 C453 118(3) . .
C451 C452 H452 121.1 . .
C453 C452 H452 121.1 . .
C454 C453 C452 125(3) . .
C454 C453 H453 117.6 . .
C452 C453 H453 117.6 . .
C453 C454 C455 115(3) . .
C453 C454 H454 122.3 . .
C455 C454 H454 122.3 . .
C456 C455 C459 105.2(19) . .
C456 C455 C454 118(2) . .
C459 C455 C454 137(2) . .
C455 C456 N457 108.7(19) . .
C455 C456 C451 123(2) . .
N457 C456 C451 128(2) . .
C458 N457 C456 106.2(18) . .
C458 N457 C463 131(3) . .
C456 N457 C463 123(2) . .
C459 C458 N457 112(2) . .
C459 C458 C462 116(2) . .
N457 C458 C462 131(2) . .
C458 C459 C455 107.9(18) . .
C458 C459 C460 113(2) . .
C455 C459 C460 138(2) . .
C459 C460 C461 102.2(19) . .
C459 C460 H46A 111.3 . .
C461 C460 H46A 111.3 . .
C459 C460 H46B 111.3 . .
C461 C460 H46B 111.3 . .
H46A C460 H46B 109.2 . .
C460 C461 C462 108.2(19) . .
C460 C461 H46C 110.1 . .
C462 C461 H46C 110.1 . .
C460 C461 H46D 110.0 . .
C462 C461 H46D 110.1 . .
H46C C461 H46D 108.4 . .
C465 C462 C458 113(2) . .
C465 C462 C461 115(2) . .
C458 C462 C461 97(2) . .
C465 C462 C464 107(2) . .
C458 C462 C464 114(2) . .
C461 C462 C464 110(2) . .
N457 C463 H46E 109.5 . .
N457 C463 H46F 109.5 . .
H46E C463 H46F 109.5 . .
N457 C463 H46G 109.5 . .
H46E C463 H46G 109.5 . .
H46F C463 H46G 109.5 . .
C466 C464 C462 122(3) . .
C466 C464 H464 119.2 . .
C462 C464 H464 119.2 . .
C462 C465 H46H 109.5 . .
C462 C465 H46I 109.5 . .
H46H C465 H46I 109.5 . .
C462 C465 H46J 109.5 . .
H46H C465 H46J 109.5 . .
H46I C465 H46J 109.5 . .
C464 C466 H46K 120.0 . .
C464 C466 H46L 120.0 . .
H46K C466 H46L 120.0 . .
C502 C501 C506 116(3) . .
C502 C501 H501 121.9 . .
C506 C501 H501 121.9 . .
C501 C502 C503 118(3) . .
C501 C502 H502 121.0 . .
C503 C502 H502 121.0 . .
C504 C503 C502 127(3) . .
C504 C503 H503 116.6 . .
C502 C503 H503 116.6 . .
C503 C504 C505 114(3) . .
C503 C504 H504 123.1 . .
C505 C504 H504 123.1 . .
C506 C505 C509 108(2) . .
C506 C505 C504 117(3) . .
C509 C505 C504 135(3) . .
C505 C506 N507 107(2) . .
C505 C506 C501 126(3) . .
N507 C506 C501 125(3) . .
C508 N507 C506 105(2) . .
C508 N507 C513 130(4) . .
C506 N507 C513 124(4) . .
C509 C508 N507 114(3) . .
C509 C508 C512 120(2) . .
N507 C508 C512 118(3) . .
C508 C509 C505 103(2) . .
C508 C509 C510 108(3) . .
C505 C509 C510 136(4) . .
C509 C510 C511 104(2) . .
C509 C510 H51A 110.8 . .
C511 C510 H51A 110.8 . .
C509 C510 H51B 110.9 . .
C511 C510 H51B 110.9 . .
H51A C510 H51B 108.9 . .
C510 C511 C512 110(2) . .
C510 C511 H51C 109.7 . .
C512 C511 H51C 109.7 . .
C510 C511 H51D 109.6 . .
C512 C511 H51D 109.7 . .
H51C C511 H51D 108.2 . .
C515 C512 C508 107(3) . .
C515 C512 C511 118(3) . .
C508 C512 C511 96(2) . .
C515 C512 C514 111(3) . .
C508 C512 C514 109(3) . .
C511 C512 C514 115(3) . .
N507 C513 H51E 109.5 . .
N507 C513 H51F 109.4 . .
H51E C513 H51F 109.5 . .
N507 C513 H51G 109.5 . .
H51E C513 H51G 109.5 . .
H51F C513 H51G 109.5 . .
C516 C514 C512 121(4) . .
C516 C514 H514 119.7 . .
C512 C514 H514 119.7 . .
C512 C515 H51H 109.5 . .
C512 C515 H51I 109.5 . .
H51H C515 H51I 109.5 . .
C512 C515 H51J 109.5 . .
H51H C515 H51J 109.5 . .
H51I C515 H51J 109.5 . .
C514 C516 H51K 120.0 . .
C514 C516 H51L 120.0 . .
H51K C516 H51L 120.0 . .
C552 C551 C556 117(3) . .
C552 C551 H551 121.3 . .
C556 C551 H551 121.3 . .
C551 C552 C553 118(3) . .
C551 C552 H552 120.9 . .
C553 C552 H552 120.9 . .
C554 C553 C552 125(3) . .
C554 C553 H553 117.6 . .
C552 C553 H553 117.6 . .
C553 C554 C555 114(3) . .
C553 C554 H554 122.9 . .
C555 C554 H554 122.9 . .
C556 C555 C559 106(2) . .
C556 C555 C554 117(3) . .
C559 C555 C554 136(3) . .
C555 C556 C551 125(3) . .
C555 C556 N557 108(2) . .
C551 C556 N557 126(3) . .
C558 N557 C556 106(2) . .
C558 N557 C563 132(3) . .
C556 N557 C563 121(3) . .
C559 C558 N557 112(2) . .
C559 C558 C562 117(2) . .
N557 C558 C562 129(3) . .
C558 C559 C555 107(2) . .
C558 C559 C560 112(3) . .
C555 C559 C560 141(3) . .
C559 C560 C561 103(2) . .
C559 C560 H56A 111.1 . .
C561 C560 H56A 111.1 . .
C559 C560 H56B 111.1 . .
C561 C560 H56B 111.1 . .
H56A C560 H56B 109.1 . .
C560 C561 C562 109(2) . .
C560 C561 H56C 109.8 . .
C562 C561 H56C 109.8 . .
C560 C561 H56D 109.9 . .
C562 C561 H56D 109.9 . .
H56C C561 H56D 108.3 . .
C565 C562 C558 111(3) . .
C565 C562 C564 111(3) . .
C558 C562 C564 113(3) . .
C565 C562 C561 116(3) . .
C558 C562 C561 95(2) . .
C564 C562 C561 110(3) . .
N557 C563 H56E 109.5 . .
N557 C563 H56F 109.5 . .
H56E C563 H56F 109.5 . .
N557 C563 H56G 109.5 . .
H56E C563 H56G 109.5 . .
H56F C563 H56G 109.5 . .
C566 C564 C562 125(4) . .
C566 C564 H564 117.4 . .
C562 C564 H564 117.4 . .
C562 C565 H56H 109.5 . .
C562 C565 H56I 109.5 . .
H56H C565 H56I 109.5 . .
C562 C565 H56J 109.5 . .
H56H C565 H56J 109.5 . .
H56I C565 H56J 109.5 . .
C564 C566 H56K 120.0 . .
C564 C566 H56L 120.0 . .
H56K C566 H56L 120.0 . .
C602 C601 C606 119(3) . .
C602 C601 H601 120.7 . .
C606 C601 H601 120.7 . .
C601 C602 C603 118(3) . .
C601 C602 H602 120.8 . .
C603 C602 H602 120.8 . .
C604 C603 C602 125(3) . .
C604 C603 H603 117.4 . .
C602 C603 H603 117.4 . .
C603 C604 C605 115(3) . .
C603 C604 H604 122.3 . .
C605 C604 H604 122.3 . .
C606 C605 C609 107(2) . .
C606 C605 C604 118(3) . .
C609 C605 C604 135(3) . .
C605 C606 N607 107(2) . .
C605 C606 C601 123(3) . .
N607 C606 C601 129(3) . .
C608 N607 C606 107(2) . .
C608 N607 C613 130(3) . .
C606 N607 C613 123(3) . .
C609 C608 N607 112(2) . .
C609 C608 C612 119(2) . .
N607 C608 C612 129(2) . .
C608 C609 C605 107.1(19) . .
C608 C609 C610 111(2) . .
C605 C609 C610 142(2) . .
C609 C610 C611 104(2) . .
C609 C610 H61A 111.0 . .
C611 C610 H61A 111.0 . .
C609 C610 H61B 111.0 . .
C611 C610 H61B 111.0 . .
H61A C610 H61B 109.0 . .
C610 C611 C612 108(2) . .
C610 C611 H61C 110.0 . .
C612 C611 H61C 110.0 . .
C610 C611 H61D 110.0 . .
C612 C611 H61D 110.0 . .
H61C C611 H61D 108.4 . .
C615 C612 C608 110(3) . .
C615 C612 C614 109(3) . .
C608 C612 C614 113(3) . .
C615 C612 C611 116(3) . .
C608 C612 C611 97(2) . .
C614 C612 C611 112(3) . .
N607 C613 H61E 109.5 . .
N607 C613 H61F 109.5 . .
H61E C613 H61F 109.5 . .
N607 C613 H61G 109.5 . .
H61E C613 H61G 109.5 . .
H61F C613 H61G 109.5 . .
C616 C614 C612 125(3) . .
C616 C614 H614 117.4 . .
C612 C614 H614 117.4 . .
C612 C615 H61H 109.5 . .
C612 C615 H61I 109.5 . .
H61H C615 H61I 109.5 . .
C612 C615 H61J 109.5 . .
H61H C615 H61J 109.5 . .
H61I C615 H61J 109.5 . .
C614 C616 H61K 120.0 . .
C614 C616 H61L 120.0 . .
H61K C616 H61L 120.0 . .
C90B C90A C90F 106(3) . .
C90B C90A H90A 110.6 . .
C90F C90A H90A 110.6 . .
C90B C90A H90B 110.6 . .
C90F C90A H90B 110.6 . .
H90A C90A H90B 108.7 . .
C90A C90B C90C 107(4) . .
C90A C90B H90C 110.4 . .
C90C C90B H90C 110.4 . .
C90A C90B H90D 110.4 . .
C90C C90B H90D 110.4 . .
H90C C90B H90D 108.6 . .
C90D C90C C90B 107(3) . .
C90D C90C H90E 110.2 . .
C90B C90C H90E 110.3 . .
C90D C90C H90F 110.3 . .
C90B C90C H90F 110.3 . .
H90E C90C H90F 108.5 . .
C90C C90D C90E 107(3) . .
C90C C90D H90G 110.3 . .
C90E C90D H90G 110.3 . .
C90C C90D H90H 110.3 . .
C90E C90D H90H 110.3 . .
H90G C90D H90H 108.6 . .
C90F C90E C90D 109(4) . .
C90F C90E H90I 109.8 . .
C90D C90E H90I 109.8 . .
C90F C90E H90J 109.7 . .
C90D C90E H90J 109.8 . .
H90I C90E H90J 108.2 . .
C90E C90F C90A 109(4) . .
C90E C90F H90K 109.9 . .
C90A C90F H90K 109.9 . .
C90E C90F H90L 109.8 . .
C90A C90F H90L 109.9 . .
H90K C90F H90L 108.3 . .
C91B C91A C91F 109(3) . .
C91B C91A H91A 109.8 . .
C91F C91A H91A 109.8 . .
C91B C91A H91B 109.9 . .
C91F C91A H91B 109.9 . .
H91A C91A H91B 108.3 . .
C91A C91B C91C 110(3) . .
C91A C91B H91C 109.6 . .
C91C C91B H91C 109.7 . .
C91A C91B H91D 109.7 . .
C91C C91B H91D 109.6 . .
H91C C91B H91D 108.1 . .
C91B C91C C91D 102(3) . .
C91B C91C H91E 111.3 . .
C91D C91C H91E 111.4 . .
C91B C91C H91F 111.4 . .
C91D C91C H91F 111.4 . .
H91E C91C H91F 109.2 . .
C91E C91D C91C 105(4) . .
C91E C91D H91G 110.8 . .
C91C C91D H91G 110.7 . .
C91E C91D H91H 110.7 . .
C91C C91D H91H 110.7 . .
H91G C91D H91H 108.8 . .
C91F C91E C91D 110(3) . .
C91F C91E H91I 109.7 . .
C91D C91E H91I 109.6 . .
C91F C91E H91J 109.6 . .
C91D C91E H91J 109.7 . .
H91I C91E H91J 108.2 . .
C91E C91F C91A 105(3) . .
C91E C91F H91K 110.7 . .
C91A C91F H91K 110.7 . .
C91E C91F H91L 110.7 . .
C91A C91F H91L 110.7 . .
H91K C91F H91L 108.8 . .
C92B C92A C92F 111(3) . .
C92B C92A H92A 109.5 . .
C92F C92A H92A 109.5 . .
C92B C92A H92B 109.5 . .
C92F C92A H92B 109.5 . .
H92A C92A H92B 108.1 . .
C92C C92B C92A 125(3) . .
C92C C92B H92C 106.1 . .
C92A C92B H92C 106.1 . .
C92C C92B H92D 106.1 . .
C92A C92B H92D 106.1 . .
H92C C92B H92D 106.3 . .
C92B C92C C92D 119(3) . .
C92B C92C H92E 107.5 . .
C92D C92C H92E 107.5 . .
C92B C92C H92F 107.5 . .
C92D C92C H92F 107.5 . .
H92E C92C H92F 107.0 . .
C92C C92D C92E 113(3) . .
C92C C92D H92G 109.1 . .
C92E C92D H92G 109.1 . .
C92C C92D H92H 109.1 . .
C92E C92D H92H 109.1 . .
H92G C92D H92H 107.8 . .
C92F C92E C92D 115(4) . .
C92F C92E H92I 108.6 . .
C92D C92E H92I 108.6 . .
C92F C92E H92J 108.6 . .
C92D C92E H92J 108.6 . .
H92I C92E H92J 107.6 . .
C92E C92F C92A 116(3) . .
C92E C92F H92K 108.4 . .
C92A C92F H92K 108.4 . .
C92E C92F H92L 108.4 . .
C92A C92F H92L 108.4 . .
H92K C92F H92L 107.4 . .
C93F C93A C93B 114(4) . .
C93F C93A H93A 108.8 . .
C93B C93A H93A 108.8 . .
C93F C93A H93B 108.9 . .
C93B C93A H93B 108.8 . .
H93A C93A H93B 107.7 . .
C93A C93B C93C 112(3) . .
C93A C93B H93C 109.2 . .
C93C C93B H93C 109.2 . .
C93A C93B H93D 109.3 . .
C93C C93B H93D 109.2 . .
H93C C93B H93D 107.9 . .
C93D C93C C93B 111(4) . .
C93D C93C H93E 109.4 . .
C93B C93C H93E 109.4 . .
C93D C93C H93F 109.4 . .
C93B C93C H93F 109.4 . .
H93E C93C H93F 108.0 . .
C93C C93D C93E 110(4) . .
C93C C93D H93G 109.7 . .
C93E C93D H93G 109.6 . .
C93C C93D H93H 109.6 . .
C93E C93D H93H 109.7 . .
H93G C93D H93H 108.2 . .
C93F C93E C93D 113(3) . .
C93F C93E H93I 108.9 . .
C93D C93E H93I 108.9 . .
C93F C93E H93J 109.0 . .
C93D C93E H93J 109.0 . .
H93I C93E H93J 107.8 . .
C93A C93F C93E 112(4) . .
C93A C93F H93K 109.3 . .
C93E C93F H93K 109.3 . .
C93A C93F H93L 109.3 . .
C93E C93F H93L 109.3 . .
H93K C93F H93L 107.9 . .
C94F C94A C94B 112(4) . .
C94F C94A H94A 109.4 . .
C94B C94A H94A 109.2 . .
C94F C94A H94B 109.2 . .
C94B C94A H94B 109.3 . .
H94A C94A H94B 108.0 . .
C94C C94B C94A 110(4) . .
C94C C94B H94C 109.6 . .
C94A C94B H94C 109.7 . .
C94C C94B H94D 109.7 . .
C94A C94B H94D 109.7 . .
H94C C94B H94D 108.2 . .
C94B C94C C94D 111(4) . .
C94B C94C H94E 109.4 . .
C94D C94C H94E 109.3 . .
C94B C94C H94F 109.3 . .
C94D C94C H94F 109.3 . .
H94E C94C H94F 108.0 . .
C94E C94D C94C 111(3) . .
C94E C94D H94G 109.4 . .
C94C C94D H94G 109.5 . .
C94E C94D H94H 109.5 . .
C94C C94D H94H 109.6 . .
H94G C94D H94H 108.1 . .
C94D C94E C94F 112(4) . .
C94D C94E H94I 109.2 . .
C94F C94E H94I 109.4 . .
C94D C94E H94J 109.3 . .
C94F C94E H94J 109.2 . .
H94I C94E H94J 107.9 . .
C94E C94F C94A 111(4) . .
C94E C94F H94K 109.5 . .
C94A C94F H94K 109.4 . .
C94E C94F H94L 109.6 . .
C94A C94F H94L 109.6 . .
H94K C94F H94L 108.1 . .
C98B C98A C98F 108(4) . .
C98B C98A H98A 110.1 . .
C98F C98A H98A 110.1 . .
C98B C98A H98B 110.1 . .
C98F C98A H98B 110.1 . .
H98A C98A H98B 108.4 . .
C98A C98B C98C 111(4) . .
C98A C98B H98C 109.5 . .
C98C C98B H98C 109.5 . .
C98A C98B H98D 109.5 . .
C98C C98B H98D 109.5 . .
H98C C98B H98D 108.1 . .
C98B C98C C98D 110(3) . .
C98B C98C H98E 109.6 . .
C98D C98C H98E 109.6 . .
C98B C98C H98F 109.6 . .
C98D C98C H98F 109.6 . .
H98E C98C H98F 108.1 . .
C98C C98D C98E 107(4) . .
C98C C98D H98G 110.3 . .
C98E C98D H98G 110.3 . .
C98C C98D H98H 110.3 . .
C98E C98D H98H 110.3 . .
H98G C98D H98H 108.6 . .
C98D C98E C98F 111(4) . .
C98D C98E H98I 109.6 . .
C98F C98E H98I 109.5 . .
C98D C98E H98J 109.6 . .
C98F C98E H98J 109.5 . .
H98I C98E H98J 108.1 . .
C98E C98F C98A 109(3) . .
C98E C98F H98K 109.8 . .
C98A C98F H98K 109.8 . .
C98E C98F H98L 109.8 . .
C98A C98F H98L 109.8 . .
H98K C98F H98L 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.056(17) .
Zn1 N261 2.070(18) 3_444
Zn1 I12 2.535(19) .
Zn1 I11 2.560(16) .
Zn1A N261 2.09(2) 3_444
Zn1A N101 2.12(2) .
Zn1A I13 2.48(3) .
Zn1A I14 2.54(3) .
Zn2 N111 2.13(2) .
Zn2 N151 2.18(3) 3_445
Zn2 I21 2.50(3) .
Zn2 I22 2.55(2) .
Zn2A N111 1.97(2) .
Zn2A N151 2.06(3) 3_445
Zn2A I24 2.553(16) .
Zn2A I23 2.60(2) .
Zn3 N141 2.043(13) .
Zn3 N121 2.082(15) .
Zn3 I33 2.413(15) .
Zn3 I34 2.542(8) .
Zn3 I32 2.576(8) .
Zn3 I31 2.612(8) .
Zn4 N161 2.046(14) .
Zn4 N201 2.094(15) .
Zn4 I41 2.511(7) .
Zn4 I42 2.512(7) .
Zn4A N201 1.96(2) .
Zn4A N161 2.09(2) .
Zn4A I43 2.46(2) .
Zn4A I44 2.63(2) .
Zn5 N251 2.11(3) 3_545
Zn5 N211 2.11(3) .
Zn5 I51 2.39(2) .
Zn5 I52 2.57(3) .
Zn5A N211 2.03(2) .
Zn5A N251 2.04(2) 3_545
Zn5A I54 2.53(2) .
Zn5A I53 2.68(2) .
Zn6 N241 2.058(16) .
Zn6 N221 2.068(13) .
Zn6 I62 2.525(6) .
Zn6 I61 2.557(7) .
Zn6A N241 2.04(2) .
Zn6A N221 2.24(2) .
Zn6A I63 2.505(19) .
Zn6A I64 2.53(3) .
N101 C102 1.30(3) .
N101 C106 1.32(2) .
C102 C103 1.40(2) .
C102 H102 0.9500 .
C103 C104 1.37(3) .
C103 H103 0.9500 .
C104 C105 1.35(2) .
C104 C131 1.510(18) .
C105 C106 1.47(2) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.23(3) .
N111 C116 1.30(3) .
C112 C113 1.39(3) .
C112 H112 0.9500 .
C113 C114 1.38(3) .
C113 H113 0.9500 .
C114 C115 1.35(2) .
C114 C133 1.50(2) .
C115 C116 1.40(3) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.30(2) .
N121 C126 1.38(2) .
C122 C123 1.41(2) .
C122 H122 0.9500 .
C123 C124 1.39(2) .
C123 H123 0.9500 .
C124 C125 1.37(2) .
C124 C135 1.49(2) .
C125 C126 1.38(3) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.298(19) .
C131 N136 1.32(2) .
N132 C133 1.35(2) .
C133 N134 1.35(2) .
N134 C135 1.32(2) .
C135 N136 1.37(2) .
N141 C142 1.35(2) .
N141 C146 1.37(3) .
C142 C143 1.41(3) .
C142 H142 0.9500 .
C143 C144 1.40(3) .
C143 H143 0.9500 .
C144 C145 1.38(2) .
C144 C171 1.49(2) .
C145 C146 1.36(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.29(3) .
N151 C152 1.30(3) .
C152 C153 1.38(3) .
C152 H152 0.9500 .
C153 C154 1.41(2) .
C153 H153 0.9500 .
C154 C155 1.38(3) .
C154 C173 1.47(3) .
C155 C156 1.38(3) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.32(2) .
N161 C162 1.36(2) .
C162 C163 1.40(2) .
C162 H162 0.9500 .
C163 C164 1.40(2) .
C163 H163 0.9500 .
C164 C165 1.41(3) .
C164 C175 1.45(2) .
C165 C166 1.37(2) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.32(2) .
C171 N176 1.35(2) .
N172 C173 1.31(2) .
C173 N174 1.34(2) .
N174 C175 1.33(2) .
C175 N176 1.35(2) .
N201 C202 1.34(2) .
N201 C206 1.34(3) .
C202 C203 1.36(3) .
C202 H202 0.9500 .
C203 C204 1.37(2) .
C203 H203 0.9500 .
C204 C205 1.39(2) .
C204 C231 1.48(2) .
C205 C206 1.28(3) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C216 1.32(2) .
N211 C212 1.37(2) .
C212 C213 1.34(2) .
C212 H212 0.9500 .
C213 C214 1.37(2) .
C213 H213 0.9500 .
C214 C215 1.41(2) .
C214 C233 1.47(2) .
C215 C216 1.38(3) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C226 1.28(3) .
N221 C222 1.29(3) .
C222 C223 1.38(3) .
C222 H222 0.9500 .
C223 C224 1.32(3) .
C223 H223 0.9500 .
C224 C225 1.36(3) .
C224 C235 1.45(2) .
C225 C226 1.39(3) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N232 1.33(2) .
C231 N236 1.341(19) .
N232 C233 1.32(2) .
C233 N234 1.35(2) .
N234 C235 1.35(2) .
C235 N236 1.32(2) .
N241 C242 1.36(2) .
N241 C246 1.36(3) .
C242 C243 1.34(3) .
C242 H242 0.9500 .
C243 C244 1.38(3) .
C243 H243 0.9500 .
C244 C245 1.38(2) .
C244 C271 1.47(2) .
C245 C246 1.37(3) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.28(2) .
N251 C256 1.33(2) .
C252 C253 1.41(2) .
C252 H252 0.9500 .
C253 C254 1.38(2) .
C253 H253 0.9500 .
C254 C255 1.39(2) .
C254 C273 1.49(2) .
C255 C256 1.36(2) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.30(3) .
N261 C262 1.354(19) .
C262 C263 1.38(2) .
C262 H262 0.9500 .
C263 C264 1.37(2) .
C263 H263 0.9500 .
C264 C265 1.37(2) .
C264 C275 1.511(18) .
C265 C266 1.37(2) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.33(2) .
C271 N272 1.35(2) .
N272 C273 1.35(2) .
C273 N274 1.32(2) .
N274 C275 1.32(2) .
C275 N276 1.33(2) .
C301 C302 1.33(3) .
C301 C306 1.41(3) .
C301 H301 0.9500 .
C302 C303 1.44(3) .
C302 H302 0.9500 .
C303 C304 1.36(4) .
C303 H303 0.9500 .
C304 C305 1.47(3) .
C304 H304 0.9500 .
C305 C306 1.39(3) .
C305 C309 1.43(3) .
C306 N307 1.42(3) .
N307 C308 1.36(2) .
N307 C313 1.47(2) .
C308 C309 1.32(3) .
C308 C312 1.52(3) .
C309 C310 1.47(3) .
C310 C311 1.55(3) .
C310 H31A 0.9900 .
C310 H31B 0.9900 .
C311 C312 1.61(3) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 C315 1.47(3) .
C312 C314 1.61(4) .
C313 H31E 0.9800 .
C313 H31F 0.9800 .
C313 H31G 0.9800 .
C314 C316 1.24(4) .
C314 H314 0.9500 .
C315 H31H 0.9800 .
C315 H31I 0.9800 .
C315 H31J 0.9800 .
C316 H31K 0.9500 .
C316 H31L 0.9500 .
C351 C352 1.34(4) .
C351 C356 1.40(3) .
C351 H351 0.9500 .
C352 C353 1.45(3) .
C352 H352 0.9500 .
C353 C354 1.37(4) .
C353 H353 0.9500 .
C354 C355 1.46(3) .
C354 H354 0.9500 .
C355 C356 1.40(3) .
C355 C359 1.43(3) .
C356 N357 1.40(3) .
N357 C358 1.36(2) .
N357 C363 1.46(3) .
C358 C359 1.32(3) .
C358 C362 1.52(3) .
C359 C360 1.47(3) .
C360 C361 1.55(4) .
C360 H36A 0.9900 .
C360 H36B 0.9900 .
C361 C362 1.62(3) .
C361 H36C 0.9900 .
C361 H36D 0.9900 .
C362 C365 1.47(3) .
C362 C364 1.60(4) .
C363 H36E 0.9800 .
C363 H36F 0.9800 .
C363 H36G 0.9800 .
C364 C366 1.25(4) .
C364 H364 0.9500 .
C365 H36H 0.9800 .
C365 H36I 0.9800 .
C365 H36J 0.9800 .
C366 H36K 0.9500 .
C366 H36L 0.9500 .
C401 C402 1.34(4) .
C401 C406 1.40(3) .
C401 H401 0.9500 .
C402 C403 1.45(3) .
C402 H402 0.9500 .
C403 C404 1.37(4) .
C403 H403 0.9500 .
C404 C405 1.45(3) .
C404 H404 0.9500 .
C405 C406 1.40(3) .
C405 C409 1.43(3) .
C406 N407 1.41(3) .
N407 C408 1.36(2) .
N407 C413 1.46(3) .
C408 C409 1.32(3) .
C408 C412 1.52(3) .
C409 C410 1.47(3) .
C410 C411 1.55(4) .
C410 H41A 0.9900 .
C410 H41B 0.9900 .
C411 C412 1.62(3) .
C411 H41C 0.9900 .
C411 H41D 0.9900 .
C412 C415 1.46(3) .
C412 C414 1.61(4) .
C413 H41E 0.9800 .
C413 H41F 0.9800 .
C413 H41G 0.9800 .
C414 C416 1.25(4) .
C414 H414 0.9500 .
C415 H41H 0.9800 .
C415 H41I 0.9800 .
C415 H41J 0.9800 .
C416 H41K 0.9500 .
C416 H41L 0.9500 .
C451 C452 1.33(3) .
C451 C456 1.40(3) .
C451 H451 0.9500 .
C452 C453 1.44(4) .
C452 H452 0.9500 .
C453 C454 1.36(4) .
C453 H453 0.9500 .
C454 C455 1.47(3) .
C454 H454 0.9500 .
C455 C456 1.39(3) .
C455 C459 1.44(3) .
C456 N457 1.40(3) .
N457 C458 1.37(2) .
N457 C463 1.46(3) .
C458 C459 1.32(3) .
C458 C462 1.51(3) .
C459 C460 1.46(3) .
C460 C461 1.54(3) .
C460 H46A 0.9900 .
C460 H46B 0.9900 .
C461 C462 1.61(3) .
C461 H46C 0.9900 .
C461 H46D 0.9900 .
C462 C465 1.46(3) .
C462 C464 1.62(4) .
C463 H46E 0.9800 .
C463 H46F 0.9800 .
C463 H46G 0.9800 .
C464 C466 1.22(4) .
C464 H464 0.9500 .
C465 H46H 0.9800 .
C465 H46I 0.9800 .
C465 H46J 0.9800 .
C466 H46K 0.9500 .
C466 H46L 0.9500 .
C501 C502 1.33(3) .
C501 C506 1.41(3) .
C501 H501 0.9500 .
C502 C503 1.45(3) .
C502 H502 0.9500 .
C503 C504 1.36(4) .
C503 H503 0.9500 .
C504 C505 1.46(3) .
C504 H504 0.9500 .
C505 C506 1.39(3) .
C505 C509 1.44(3) .
C506 N507 1.40(3) .
N507 C508 1.37(3) .
N507 C513 1.46(3) .
C508 C509 1.32(3) .
C508 C512 1.53(3) .
C509 C510 1.49(3) .
C510 C511 1.54(4) .
C510 H51A 0.9900 .
C510 H51B 0.9900 .
C511 C512 1.59(3) .
C511 H51C 0.9900 .
C511 H51D 0.9900 .
C512 C515 1.47(3) .
C512 C514 1.61(4) .
C513 H51E 0.9800 .
C513 H51F 0.9800 .
C513 H51G 0.9800 .
C514 C516 1.25(4) .
C514 H514 0.9500 .
C515 H51H 0.9800 .
C515 H51I 0.9800 .
C515 H51J 0.9800 .
C516 H51K 0.9500 .
C516 H51L 0.9500 .
C551 C552 1.33(4) .
C551 C556 1.40(3) .
C551 H551 0.9500 .
C552 C553 1.45(4) .
C552 H552 0.9500 .
C553 C554 1.37(4) .
C553 H553 0.9500 .
C554 C555 1.47(3) .
C554 H554 0.9500 .
C555 C556 1.40(3) .
C555 C559 1.44(3) .
C556 N557 1.40(3) .
N557 C558 1.36(3) .
N557 C563 1.46(3) .
C558 C559 1.32(3) .
C558 C562 1.52(3) .
C559 C560 1.46(3) .
C560 C561 1.54(4) .
C560 H56A 0.9900 .
C560 H56B 0.9900 .
C561 C562 1.61(3) .
C561 H56C 0.9900 .
C561 H56D 0.9900 .
C562 C565 1.48(3) .
C562 C564 1.60(4) .
C563 H56E 0.9800 .
C563 H56F 0.9800 .
C563 H56G 0.9800 .
C564 C566 1.24(4) .
C564 H564 0.9500 .
C565 H56H 0.9800 .
C565 H56I 0.9800 .
C565 H56J 0.9800 .
C566 H56K 0.9500 .
C566 H56L 0.9500 .
C601 C602 1.34(4) .
C601 C606 1.40(3) .
C601 H601 0.9500 .
C602 C603 1.44(4) .
C602 H602 0.9500 .
C603 C604 1.36(4) .
C603 H603 0.9500 .
C604 C605 1.46(3) .
C604 H604 0.9500 .
C605 C606 1.40(3) .
C605 C609 1.44(3) .
C606 N607 1.40(3) .
N607 C608 1.37(2) .
N607 C613 1.46(3) .
C608 C609 1.31(3) .
C608 C612 1.52(3) .
C609 C610 1.47(3) .
C610 C611 1.55(4) .
C610 H61A 0.9900 .
C610 H61B 0.9900 .
C611 C612 1.61(3) .
C611 H61C 0.9900 .
C611 H61D 0.9900 .
C612 C615 1.47(3) .
C612 C614 1.61(4) .
C613 H61E 0.9800 .
C613 H61F 0.9800 .
C613 H61G 0.9800 .
C614 C616 1.25(4) .
C614 H614 0.9500 .
C615 H61H 0.9800 .
C615 H61I 0.9800 .
C615 H61J 0.9800 .
C616 H61K 0.9500 .
C616 H61L 0.9500 .
C90A C90B 1.54(3) .
C90A C90F 1.55(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C90B C90C 1.55(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C90C C90D 1.54(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C90D C90E 1.54(3) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C90E C90F 1.54(3) .
C90E H90I 0.9900 .
C90E H90J 0.9900 .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91A C91B 1.55(3) .
C91A C91F 1.55(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C91B C91C 1.56(3) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C91C C91D 1.58(3) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C91D C91E 1.55(3) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C91E C91F 1.54(3) .
C91E H91I 0.9900 .
C91E H91J 0.9900 .
C91F H91K 0.9900 .
C91F H91L 0.9900 .
C92A C92B 1.51(3) .
C92A C92F 1.52(3) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C92B C92C 1.51(3) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C92C C92D 1.52(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C92D C92E 1.53(3) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C92E C92F 1.52(3) .
C92E H92I 0.9900 .
C92E H92J 0.9900 .
C92F H92K 0.9900 .
C92F H92L 0.9900 .
C93A C93F 1.52(3) .
C93A C93B 1.53(3) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C93B C93C 1.54(3) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C93C C93D 1.53(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C93D C93E 1.54(3) .
C93D H93G 0.9900 .
C93D H93H 0.9900 .
C93E C93F 1.54(3) .
C93E H93I 0.9900 .
C93E H93J 0.9900 .
C93F H93K 0.9900 .
C93F H93L 0.9900 .
C94A C94F 1.54(3) .
C94A C94B 1.55(3) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C94B C94C 1.54(3) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C94C C94D 1.54(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C94D C94E 1.54(3) .
C94D H94G 0.9900 .
C94D H94H 0.9900 .
C94E C94F 1.54(3) .
C94E H94I 0.9900 .
C94E H94J 0.9900 .
C94F H94K 0.9900 .
C94F H94L 0.9900 .
C98A C98B 1.53(3) .
C98A C98F 1.54(3) .
C98A H98A 0.9900 .
C98A H98B 0.9900 .
C98B C98C 1.54(3) .
C98B H98C 0.9900 .
C98B H98D 0.9900 .
C98C C98D 1.54(3) .
C98C H98E 0.9900 .
C98C H98F 0.9900 .
C98D C98E 1.54(3) .
C98D H98G 0.9900 .
C98D H98H 0.9900 .
C98E C98F 1.54(3) .
C98E H98I 0.9900 .
C98E H98J 0.9900 .
C98F H98K 0.9900 .
C98F H98L 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C102 H102 I11 0.95 3.15 3.838(18) 130.5 .
C102 H102 I13 0.95 3.04 3.66(2) 124.0 .
C106 H106 I12 0.95 3.32 3.874(15) 118.9 .
C106 H106 I14 0.95 3.12 3.766(19) 126.7 .
C116 H116 I21 0.95 3.03 3.69(2) 128.1 .
C116 H116 I23 0.95 2.93 3.65(2) 133.7 .
C122 H122 I31 0.95 3.08 3.761(18) 129.8 .
C122 H122 I33 0.95 3.10 3.74(2) 125.8 .
C142 H142 I32 0.95 3.17 3.81(2) 126.4 .
C142 H142 I34 0.95 2.96 3.61(2) 127.0 .
C143 H143 I21 0.95 3.15 3.97(2) 146.3 3_545
C143 H143 I23 0.95 3.21 3.96(2) 137.3 3_545
C145 H145 I42 0.95 3.05 3.796(18) 136.6 4_656
C145 H145 I44 0.95 3.05 3.77(2) 133.9 4_656
C156 H156 I22 0.95 3.04 3.76(3) 134.7 3
C156 H156 I24 0.95 3.01 3.67(3) 128.0 3
C162 H162 I32 0.95 3.13 3.881(18) 137.0 4_656
C162 H162 I34 0.95 3.15 3.856(18) 132.7 4_656
C163 H163 I34 0.95 3.32 3.916(19) 122.7 4_656
C202 H202 I42 0.95 3.16 3.83(2) 129.3 .
C202 H202 I44 0.95 3.02 3.62(3) 122.8 .
C206 H206 I43 0.95 3.18 3.75(2) 120.9 .
C212 H212 I51 0.95 3.00 3.659(16) 128.1 .
C212 H212 I53 0.95 3.28 3.925(16) 126.8 .
C226 H226 I61 0.95 3.07 3.74(3) 129.4 .
C226 H226 I63 0.95 3.13 3.86(3) 135.4 .
C242 H242 I62 0.95 3.06 3.746(18) 130.6 .
C242 H242 I64 0.95 3.06 3.69(2) 125.5 .
C245 H245 I11 0.95 3.33 4.251(19) 163.9 2_656
C252 H252 I12 0.95 3.21 3.983(18) 139.7 2_656
C253 H253 I11 0.95 3.11 3.87(2) 138.3 2_656
C253 H253 I13 0.95 3.09 3.82(2) 134.9 2_656
C255 H255 I61 0.95 3.19 3.994(17) 143.6 1_565
C255 H255 I63 0.95 3.11 3.86(2) 136.8 1_565
C256 H256 I52 0.95 3.16 3.79(2) 125.3 3_455
C256 H256 I54 0.95 3.16 3.79(2) 124.8 3_455
C262 H262 I64 0.95 3.25 3.95(3) 132.6 1_565
C266 H266 I52 0.95 3.16 3.91(2) 136.9 2_757
C266 H266 I54 0.95 3.22 3.93(2) 132.3 2_757
C563 H56G I42 0.98 3.23 4.19(5) 169.0 4_656
