#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305870.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_4305870
loop_
_publ_author_name
'Ai-Xin Zhu'
'Jie-Peng Zhang'
'Yan-Yong Lin'
'Xiao-Ming Chen'
_publ_section_title
;
Pentanuclear and Heptanuclear Helicates By Self-Assembly of d10 Metal Ions
and a Rigid Aromatic Bis-Bidentate Chelator
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7389
_journal_page_last               7395
_journal_paper_doi               10.1021/ic8007969
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Cd5O(C102H65N36)
_chemical_formula_sum            'C116.75 H100.75 Cd5 Cl N40.75 O21.5'
_chemical_formula_weight         3016.08
_chemical_name_common            'heptanuclear cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.886(13)
_cell_angle_beta                 102.474(13)
_cell_angle_gamma                106.373(12)
_cell_formula_units_Z            4
_cell_length_a                   21.521(3)
_cell_length_b                   22.793(3)
_cell_length_c                   33.219(5)
_cell_measurement_temperature    150(2)
_cell_volume                     14713(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            103613
_diffrn_reflns_theta_full        61.87
_diffrn_reflns_theta_max         61.87
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.468
_exptl_absorpt_correction_T_max  0.2980
_exptl_absorpt_correction_T_min  0.2398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
_exptl_special_details 
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6062
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.000055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3157
_refine_ls_number_reflns         43865
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                26232
_reflns_number_total             43865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007969-file001_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C116.75 H100.75 Cd5 Cl N40.75 O21.50'
_cod_database_code               4305870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.209175(19) 0.61764(2) 0.620030(12) 0.05782(12) Uani 1 1 d . . .
Cd2 Cd 0.26614(2) 0.771603(19) 0.758059(13) 0.05573(12) Uani 1 1 d . . .
Cd3 Cd 0.108649(17) 0.631576(17) 0.730916(12) 0.04428(10) Uani 1 1 d . . .
Cd4 Cd 0.286491(19) 0.61242(2) 0.759021(13) 0.05355(11) Uani 1 1 d . . .
Cd5 Cd 0.215671(18) 0.698687(17) 0.879242(11) 0.04426(10) Uani 1 1 d . . .
Cd6 Cd -0.556329(17) 0.116423(17) 0.624961(12) 0.04460(10) Uani 1 1 d . . .
Cd7 Cd -0.350227(18) 0.289011(18) 0.695066(11) 0.04689(10) Uani 1 1 d . . .
Cd8 Cd -0.510213(18) 0.326455(19) 0.710360(14) 0.05324(12) Uani 1 1 d . . .
Cd9 Cd -0.43682(2) 0.224421(19) 0.771203(13) 0.05599(12) Uani 1 1 d . . .
Cd10 Cd -0.320170(17) 0.447866(16) 0.825741(11) 0.04269(10) Uani 1 1 d . . .
O1 O 0.22117(16) 0.67277(16) 0.75915(13) 0.0526(11) Uani 1 1 d . . .
O2 O -0.43154(18) 0.2834(2) 0.72550(14) 0.0784(12) Uani 1 1 d . . .
N1 N 0.2076(2) 0.5165(3) 0.58978(16) 0.0738(18) Uani 1 1 d . . .
N2 N 0.1780(2) 0.4149(3) 0.58783(17) 0.0759(16) Uani 1 1 d U . .
H2A H 0.1620 0.3803 0.5946 0.091 Uiso 1 1 calc R . .
N3 N 0.15531(19) 0.5480(2) 0.65475(13) 0.0463(12) Uani 1 1 d . . .
N4 N 0.1216(2) 0.5521(2) 0.68460(14) 0.0460(12) Uani 1 1 d . . .
N5 N 0.0482(2) 0.5406(2) 0.74190(13) 0.0450(12) Uani 1 1 d . . .
N6 N 0.0159(2) 0.4358(2) 0.72479(15) 0.0590(15) Uani 1 1 d . . .
H6A H 0.0127 0.3976 0.7132 0.071 Uiso 1 1 calc R . .
N7 N 0.2904(3) 0.6743(3) 0.58999(17) 0.0784(19) Uani 1 1 d . . .
N8 N 0.3915(2) 0.7464(2) 0.60279(17) 0.0677(16) Uani 1 1 d . . .
H8A H 0.4314 0.7723 0.6168 0.081 Uiso 1 1 calc R . .
N9 N 0.3100(2) 0.6615(2) 0.67153(15) 0.0592(15) Uani 1 1 d . . .
N10 N 0.3328(2) 0.6579(2) 0.71115(14) 0.0541(14) Uani 1 1 d . . .
N11 N 0.3983(2) 0.6627(2) 0.79179(15) 0.0601(15) Uani 1 1 d . . .
N12 N 0.4951(2) 0.7259(3) 0.79185(18) 0.0694(17) Uani 1 1 d U . .
H12A H 0.5255 0.7487 0.7828 0.083 Uiso 1 1 calc R . .
N13 N 0.1195(2) 0.6228(2) 0.57047(15) 0.0571(14) Uani 1 1 d . . .
N14 N 0.0455(2) 0.6705(3) 0.55126(17) 0.0710(17) Uani 1 1 d . . .
H14A H 0.0237 0.6967 0.5532 0.085 Uiso 1 1 calc R . .
N15 N 0.1752(2) 0.7023(2) 0.65198(15) 0.0541(14) Uani 1 1 d . . .
N16 N 0.1920(2) 0.7443(2) 0.68948(15) 0.0506(13) Uani 1 1 d . . .
N17 N 0.2021(3) 0.8333(2) 0.76160(17) 0.0630(16) Uani 1 1 d . . .
N18 N 0.1218(3) 0.8630(3) 0.7287(2) 0.0796(18) Uani 1 1 d U . .
H18A H 0.0906 0.8656 0.7087 0.096 Uiso 1 1 calc R . .
N19 N 0.2610(2) 0.5083(2) 0.74075(14) 0.0536(13) Uani 1 1 d . . .
N20 N 0.2098(3) 0.4138(2) 0.74871(16) 0.0649(16) Uani 1 1 d . . .
H20A H 0.1856 0.3858 0.7583 0.078 Uiso 1 1 calc R . .
N21 N 0.2295(2) 0.5740(2) 0.80598(13) 0.0461(12) Uani 1 1 d . . .
N22 N 0.2021(2) 0.5980(2) 0.83480(13) 0.0458(12) Uani 1 1 d . . .
N23 N 0.1369(2) 0.6217(2) 0.89592(13) 0.0463(12) Uani 1 1 d . . .
N24 N 0.0690(2) 0.5219(2) 0.88009(14) 0.0504(13) Uani 1 1 d . . .
H24A H 0.0518 0.4818 0.8682 0.060 Uiso 1 1 calc R . .
N25 N 0.3736(2) 0.8299(2) 0.76807(14) 0.0519(14) Uani 1 1 d . . .
N26 N 0.4784(2) 0.8740(2) 0.81046(16) 0.0589(15) Uani 1 1 d . . .
H26A H 0.5126 0.8856 0.8327 0.071 Uiso 1 1 calc R . .
N27 N 0.3235(2) 0.7812(2) 0.82911(13) 0.0439(12) Uani 1 1 d . . .
N28 N 0.3110(2) 0.75705(19) 0.86028(13) 0.0441(12) Uani 1 1 d . . .
N29 N 0.3100(2) 0.7102(2) 0.93167(13) 0.0438(12) Uani 1 1 d . . .
N30 N 0.4218(2) 0.7557(2) 0.96117(15) 0.0588(15) Uani 1 1 d . . .
H30A H 0.4631 0.7783 0.9648 0.071 Uiso 1 1 calc R . .
N31 N 0.0280(2) 0.6717(2) 0.70649(14) 0.0452(13) Uani 1 1 d . . .
N32 N -0.0324(2) 0.7327(2) 0.72170(16) 0.0547(14) Uani 1 1 d . . .
H32A H -0.0454 0.7601 0.7362 0.066 Uiso 1 1 calc R . .
N33 N 0.10570(19) 0.7018(2) 0.78997(14) 0.0445(12) Uani 1 1 d . . .
N34 N 0.1391(2) 0.7243(2) 0.83101(14) 0.0460(13) Uani 1 1 d . . .
N35 N 0.1946(2) 0.7862(2) 0.91741(14) 0.0495(13) Uani 1 1 d . . .
N36 N 0.1403(3) 0.8554(2) 0.91361(18) 0.0723(18) Uani 1 1 d . . .
H36A H 0.1131 0.8736 0.9032 0.087 Uiso 1 1 calc R . .
N37 N -0.6465(2) 0.0395(2) 0.63486(14) 0.0469(12) Uani 1 1 d U . .
N38 N -0.7283(2) 0.0192(2) 0.66677(17) 0.0653(16) Uani 1 1 d . . .
H38A H -0.7544 0.0250 0.6822 0.078 Uiso 1 1 calc R . .
N39 N -0.6044(2) 0.1695(2) 0.67158(15) 0.0527(14) Uani 1 1 d . . .
N40 N -0.5913(2) 0.2288(2) 0.69406(15) 0.0522(14) Uani 1 1 d . . .
N41 N -0.5794(2) 0.3389(2) 0.74951(16) 0.0580(15) Uani 1 1 d . . .
N42 N -0.6674(2) 0.2973(2) 0.77060(16) 0.0630(16) Uani 1 1 d . . .
H42A H -0.7021 0.2693 0.7727 0.076 Uiso 1 1 calc R . .
N43 N -0.5134(2) 0.03998(19) 0.59593(14) 0.0463(12) Uani 1 1 d . . .
N44 N -0.4448(2) -0.0161(2) 0.60631(14) 0.0530(13) Uani 1 1 d . . .
H44A H -0.4132 -0.0278 0.6193 0.064 Uiso 1 1 calc R . .
N45 N -0.4645(2) 0.1142(2) 0.67894(15) 0.0478(13) Uani 1 1 d . . .
N46 N -0.4325(2) 0.1441(2) 0.71978(14) 0.0494(13) Uani 1 1 d . . .
N47 N -0.3529(2) 0.1943(2) 0.80328(14) 0.0511(13) Uani 1 1 d . . .
N48 N -0.2920(2) 0.1313(2) 0.79786(17) 0.0653(16) Uani 1 1 d . . .
H48A H -0.2771 0.1030 0.7865 0.078 Uiso 1 1 calc R . .
N49 N -0.27989(19) 0.23225(19) 0.69941(12) 0.0400(11) Uani 1 1 d . . .
N50 N -0.1908(2) 0.2189(3) 0.73646(18) 0.0837(18) Uani 1 1 d . . .
H50A H -0.1572 0.2237 0.7577 0.100 Uiso 1 1 calc R . .
N51 N -0.27833(18) 0.32915(19) 0.76390(12) 0.0391(11) Uani 1 1 d U . .
N52 N -0.27196(19) 0.36923(19) 0.80062(14) 0.0433(12) Uani 1 1 d U . .
N53 N -0.2403(2) 0.44434(19) 0.88386(13) 0.0427(12) Uani 1 1 d . . .
N54 N -0.1652(2) 0.40114(19) 0.90903(13) 0.0426(12) Uani 1 1 d . . .
H54A H -0.1398 0.3780 0.9093 0.051 Uiso 1 1 calc R . .
N55 N -0.6135(2) 0.1249(2) 0.55780(14) 0.0488(13) Uani 1 1 d . . .
N56 N -0.60993(19) 0.1709(2) 0.50568(14) 0.0467(13) Uani 1 1 d . . .
H56A H -0.5948 0.1970 0.4916 0.056 Uiso 1 1 calc R . .
N57 N -0.4887(2) 0.2054(2) 0.61047(13) 0.0448(12) Uani 1 1 d . . .
N58 N -0.42950(19) 0.25416(18) 0.62994(13) 0.0395(11) Uani 1 1 d . . .
N59 N -0.31773(19) 0.36167(19) 0.65984(14) 0.0431(12) Uani 1 1 d . . .
N60 N -0.3396(2) 0.3950(2) 0.60141(14) 0.0514(14) Uani 1 1 d . . .
H60A H -0.3594 0.3960 0.5762 0.062 Uiso 1 1 calc R . .
N61 N -0.5244(2) 0.3607(2) 0.65180(15) 0.0575(14) Uani 1 1 d . . .
N62 N -0.4848(2) 0.4272(2) 0.61591(15) 0.0615(15) Uani 1 1 d . . .
H62A H -0.4587 0.4593 0.6107 0.074 Uiso 1 1 calc R . .
N63 N -0.4225(2) 0.4204(2) 0.72532(15) 0.0504(13) Uani 1 1 d . . .
N64 N -0.3676(2) 0.4549(2) 0.75774(14) 0.0456(13) Uani 1 1 d . . .
N65 N -0.2495(2) 0.5391(2) 0.81466(14) 0.0482(13) Uani 1 1 d . . .
N66 N -0.2272(2) 0.5973(2) 0.76925(15) 0.0585(15) Uani 1 1 d . . .
H66A H -0.2323 0.6101 0.7464 0.070 Uiso 1 1 calc R . .
N67 N -0.5288(2) 0.1831(2) 0.79107(15) 0.0577(15) Uani 1 1 d . . .
N68 N -0.5967(3) 0.1975(3) 0.83009(17) 0.0702(17) Uani 1 1 d . . .
H68A H -0.6137 0.2169 0.8472 0.084 Uiso 1 1 calc R . .
N69 N -0.4464(2) 0.3072(2) 0.81673(14) 0.0494(13) Uani 1 1 d . . .
N70 N -0.4143(2) 0.3699(2) 0.83214(15) 0.0500(13) Uani 1 1 d . . .
N71 N -0.3737(2) 0.4995(2) 0.86783(14) 0.0500(13) Uani 1 1 d . . .
N72 N -0.4395(2) 0.4876(2) 0.91092(15) 0.0590(15) Uani 1 1 d . . .
H72A H -0.4702 0.4699 0.9218 0.071 Uiso 1 1 calc R . .
C1 C 0.2267(3) 0.4843(4) 0.55655(17) 0.082(2) Uani 1 1 d D . .
C2 C 0.2584(3) 0.5074(4) 0.52792(19) 0.091(2) Uani 1 1 d DU . .
H2B H 0.2706 0.5503 0.5291 0.110 Uiso 1 1 calc R . .
C3 C 0.2715(3) 0.4665(3) 0.4979(2) 0.094(2) Uani 1 1 d DU . .
H3A H 0.2926 0.4809 0.4783 0.113 Uiso 1 1 calc R . .
C4 C 0.2526(3) 0.4035(3) 0.4975(2) 0.088(2) Uani 1 1 d DU . .
H4A H 0.2603 0.3752 0.4766 0.106 Uiso 1 1 calc R . .
C5 C 0.2232(3) 0.3809(3) 0.5261(2) 0.094(2) Uani 1 1 d DU . .
H5A H 0.2130 0.3384 0.5258 0.113 Uiso 1 1 calc R . .
C6 C 0.2086(3) 0.4223(3) 0.5556(2) 0.088(2) Uani 1 1 d D . .
C7 C 0.1783(3) 0.4712(3) 0.6058(2) 0.0607(17) Uani 1 1 d U . .
C8 C 0.1482(2) 0.4861(3) 0.64081(16) 0.0469(15) Uani 1 1 d . . .
C9 C 0.1095(2) 0.4500(2) 0.66067(16) 0.0427(14) Uani 1 1 d . . .
H9A H 0.0970 0.4063 0.6565 0.051 Uiso 1 1 calc R . .
C10 C 0.0928(2) 0.4923(2) 0.68827(17) 0.0451(15) Uani 1 1 d . . .
C11 C 0.0530(3) 0.4876(2) 0.71797(17) 0.0454(15) Uani 1 1 d . . .
C12 C 0.0033(2) 0.5197(3) 0.76492(17) 0.0527(17) Uani 1 1 d . . .
C13 C -0.0195(3) 0.5542(3) 0.79308(18) 0.0592(17) Uani 1 1 d . . .
H13A H -0.0052 0.5983 0.8001 0.071 Uiso 1 1 calc R . .
C14 C -0.0646(3) 0.5195(4) 0.8102(2) 0.084(2) Uani 1 1 d . . .
H14B H -0.0811 0.5408 0.8299 0.100 Uiso 1 1 calc R . .
C15 C -0.0862(3) 0.4555(4) 0.7997(2) 0.085(3) Uani 1 1 d . . .
H15A H -0.1182 0.4348 0.8117 0.102 Uiso 1 1 calc R . .
C16 C -0.0637(3) 0.4189(4) 0.7722(2) 0.084(3) Uani 1 1 d . . .
H16A H -0.0780 0.3749 0.7661 0.101 Uiso 1 1 calc R . .
C17 C -0.0172(3) 0.4536(3) 0.75389(17) 0.0578(18) Uani 1 1 d . . .
C18 C 0.2974(3) 0.6931(4) 0.55365(18) 0.083(2) Uani 1 1 d D . .
C19 C 0.2543(4) 0.6737(4) 0.51359(19) 0.122(3) Uani 1 1 d DU . .
H19A H 0.2119 0.6437 0.5083 0.147 Uiso 1 1 calc R . .
C20 C 0.2708(4) 0.6968(4) 0.4805(2) 0.125(3) Uani 1 1 d DU . .
H20B H 0.2400 0.6835 0.4534 0.149 Uiso 1 1 calc R . .
C21 C 0.3347(4) 0.7403(4) 0.4888(2) 0.123(3) Uani 1 1 d D . .
H21A H 0.3476 0.7547 0.4664 0.148 Uiso 1 1 calc R . .
C22 C 0.3792(3) 0.7628(3) 0.52877(18) 0.086(2) Uani 1 1 d D . .
H22A H 0.4208 0.7943 0.5346 0.104 Uiso 1 1 calc R . .
C23 C 0.3594(3) 0.7364(3) 0.56014(19) 0.075(2) Uani 1 1 d D . .
C24 C 0.3476(3) 0.7071(3) 0.6185(2) 0.0690(19) Uani 1 1 d . . .
C25 C 0.3626(3) 0.6996(3) 0.66139(18) 0.0550(17) Uani 1 1 d . . .
C26 C 0.4205(3) 0.7202(3) 0.69605(19) 0.0552(18) Uani 1 1 d . . .
H26B H 0.4636 0.7466 0.6984 0.066 Uiso 1 1 calc R . .
C27 C 0.3983(2) 0.6915(3) 0.72667(17) 0.0495(16) Uani 1 1 d . . .
C28 C 0.4307(2) 0.6951(3) 0.7704(2) 0.0527(17) Uani 1 1 d . . .
C29 C 0.4427(3) 0.6752(3) 0.8310(2) 0.0622(18) Uani 1 1 d . . .
C30 C 0.4355(4) 0.6525(3) 0.8672(2) 0.086(2) Uani 1 1 d . . .
H30B H 0.3945 0.6244 0.8670 0.104 Uiso 1 1 calc R . .
C31 C 0.4901(4) 0.6730(4) 0.9022(2) 0.098(3) Uani 1 1 d . . .
H31A H 0.4867 0.6584 0.9262 0.118 Uiso 1 1 calc R . .
C32 C 0.5509(4) 0.7156(4) 0.9026(3) 0.107(3) Uani 1 1 d . . .
H32B H 0.5866 0.7310 0.9276 0.129 Uiso 1 1 calc R . .
C33 C 0.5600(4) 0.7359(4) 0.8667(3) 0.095(3) Uani 1 1 d . . .
H33A H 0.6014 0.7625 0.8664 0.114 Uiso 1 1 calc R . .
C34 C 0.5041(3) 0.7142(3) 0.8318(2) 0.0654(18) Uani 1 1 d U . .
C35 C 0.0830(3) 0.5932(4) 0.5280(2) 0.070(2) Uani 1 1 d . . .
C36 C 0.0873(4) 0.5418(5) 0.5000(2) 0.098(3) Uani 1 1 d . . .
H36B H 0.1179 0.5216 0.5087 0.117 Uiso 1 1 calc R . .
C37 C 0.0448(4) 0.5219(5) 0.4591(2) 0.115(4) Uani 1 1 d . . .
H37A H 0.0481 0.4889 0.4394 0.138 Uiso 1 1 calc R . .
C38 C -0.0025(4) 0.5496(5) 0.4468(3) 0.112(4) Uani 1 1 d . . .
H38B H -0.0315 0.5340 0.4191 0.134 Uiso 1 1 calc R . .
C39 C -0.0080(4) 0.6005(4) 0.4745(3) 0.103(3) Uani 1 1 d . . .
H39A H -0.0401 0.6192 0.4663 0.124 Uiso 1 1 calc R . .
C40 C 0.0372(3) 0.6219(4) 0.5153(2) 0.078(2) Uani 1 1 d . . .
C41 C 0.0958(3) 0.6666(3) 0.58221(19) 0.0595(18) Uani 1 1 d . . .
C42 C 0.1223(3) 0.7100(3) 0.6252(2) 0.0640(19) Uani 1 1 d . . .
C43 C 0.1043(3) 0.7587(3) 0.6468(2) 0.0645(19) Uani 1 1 d . . .
H43A H 0.0698 0.7737 0.6365 0.077 Uiso 1 1 calc R . .
C44 C 0.1495(3) 0.7791(3) 0.68679(19) 0.0539(17) Uani 1 1 d . . .
C45 C 0.1570(3) 0.8241(3) 0.7245(2) 0.0594(17) Uani 1 1 d U . .
C46 C 0.1936(3) 0.8786(3) 0.7906(2) 0.078(2) Uani 1 1 d D . .
C47 C 0.2300(4) 0.9052(3) 0.8348(2) 0.090(3) Uani 1 1 d D . .
H47A H 0.2643 0.8920 0.8480 0.108 Uiso 1 1 calc R . .
C48 C 0.2105(3) 0.9528(3) 0.8572(3) 0.109(3) Uani 1 1 d DU . .
H48B H 0.2325 0.9720 0.8861 0.131 Uiso 1 1 calc R . .
C49 C 0.1580(4) 0.9715(5) 0.8362(2) 0.146(4) Uani 1 1 d DU . .
H49A H 0.1464 1.0028 0.8520 0.175 Uiso 1 1 calc R . .
C50 C 0.1221(5) 0.9452(4) 0.7923(3) 0.140(4) Uani 1 1 d D . .
H50B H 0.0871 0.9575 0.7789 0.168 Uiso 1 1 calc R . .
C51 C 0.1438(4) 0.8981(3) 0.7700(3) 0.089(2) Uani 1 1 d D . .
C52 C 0.2748(3) 0.4631(3) 0.71325(18) 0.0621(18) Uani 1 1 d . . .
C53 C 0.3110(3) 0.4683(4) 0.6835(2) 0.074(2) Uani 1 1 d . . .
H53A H 0.3304 0.5072 0.6785 0.089 Uiso 1 1 calc R . .
C54 C 0.3169(4) 0.4120(4) 0.6610(2) 0.089(2) Uani 1 1 d . . .
H54B H 0.3425 0.4143 0.6417 0.107 Uiso 1 1 calc R . .
C55 C 0.2873(4) 0.3557(4) 0.6666(3) 0.099(3) Uani 1 1 d . . .
H55A H 0.2935 0.3201 0.6515 0.118 Uiso 1 1 calc R . .
C56 C 0.2464(4) 0.3483(4) 0.6951(2) 0.095(2) Uani 1 1 d . . .
H56B H 0.2241 0.3084 0.6976 0.114 Uiso 1 1 calc R . .
C57 C 0.2414(3) 0.4018(3) 0.7183(2) 0.0694(19) Uani 1 1 d . . .
C58 C 0.2229(3) 0.4771(3) 0.76129(17) 0.0509(16) Uani 1 1 d . . .
C59 C 0.2009(3) 0.5104(2) 0.79342(16) 0.0449(14) Uani 1 1 d . . .
C60 C 0.1531(3) 0.4917(3) 0.81545(17) 0.0506(16) Uani 1 1 d . . .
H60B H 0.1261 0.4508 0.8134 0.061 Uiso 1 1 calc R . .
C61 C 0.1559(3) 0.5498(2) 0.84155(16) 0.0461(15) Uani 1 1 d . . .
C62 C 0.1206(3) 0.5629(2) 0.87249(17) 0.0446(14) Uani 1 1 d . . .
C63 C 0.0933(3) 0.6183(3) 0.92086(17) 0.0514(17) Uani 1 1 d . . .
C64 C 0.0879(3) 0.6648(3) 0.95279(18) 0.0550(17) Uani 1 1 d . . .
H64A H 0.1169 0.7065 0.9601 0.066 Uiso 1 1 calc R . .
C65 C 0.0380(3) 0.6475(3) 0.9735(2) 0.0653(19) Uani 1 1 d . . .
H65A H 0.0340 0.6776 0.9951 0.078 Uiso 1 1 calc R . .
C66 C -0.0073(3) 0.5825(3) 0.96115(19) 0.0571(17) Uani 1 1 d . . .
H66B H -0.0409 0.5714 0.9746 0.069 Uiso 1 1 calc R . .
C67 C -0.0019(3) 0.5372(3) 0.93038(19) 0.0625(19) Uani 1 1 d . . .
H67A H -0.0307 0.4954 0.9230 0.075 Uiso 1 1 calc R . .
C68 C 0.0485(3) 0.5553(3) 0.91013(17) 0.0545(17) Uani 1 1 d . . .
C69 C 0.4143(3) 0.8603(2) 0.74588(18) 0.0551(17) Uani 1 1 d . . .
C70 C 0.3976(4) 0.8663(3) 0.7046(2) 0.076(2) Uani 1 1 d . . .
H70A H 0.3532 0.8496 0.6871 0.091 Uiso 1 1 calc R . .
C71 C 0.4502(4) 0.8984(4) 0.6906(2) 0.094(3) Uani 1 1 d . . .
H71A H 0.4417 0.9026 0.6628 0.113 Uiso 1 1 calc R . .
C72 C 0.5156(4) 0.9242(4) 0.7178(3) 0.093(3) Uani 1 1 d . . .
H72B H 0.5498 0.9451 0.7074 0.112 Uiso 1 1 calc R . .
C73 C 0.5322(4) 0.9207(4) 0.7585(2) 0.085(3) Uani 1 1 d . . .
H73A H 0.5762 0.9390 0.7764 0.102 Uiso 1 1 calc R . .
C74 C 0.4799(3) 0.8884(3) 0.7716(2) 0.065(2) Uani 1 1 d . . .
C75 C 0.4138(3) 0.8386(3) 0.80749(18) 0.0493(16) Uani 1 1 d . . .
C76 C 0.3900(3) 0.8123(2) 0.83972(17) 0.0452(15) Uani 1 1 d . . .
C77 C 0.4224(3) 0.8076(2) 0.87853(17) 0.0475(16) Uani 1 1 d . . .
H77A H 0.4684 0.8236 0.8928 0.057 Uiso 1 1 calc R . .
C78 C 0.3701(3) 0.7731(2) 0.89132(17) 0.0458(15) Uani 1 1 d . . .
C79 C 0.3678(3) 0.7469(2) 0.92819(17) 0.0478(15) Uani 1 1 d . . .
C80 C 0.3267(3) 0.6927(3) 0.97032(18) 0.0509(16) Uani 1 1 d . . .
C81 C 0.2881(3) 0.6540(3) 0.98828(17) 0.0575(18) Uani 1 1 d . . .
H81A H 0.2420 0.6338 0.9754 0.069 Uiso 1 1 calc R . .
C82 C 0.3197(4) 0.6456(3) 1.0262(2) 0.077(2) Uani 1 1 d . . .
H82A H 0.2941 0.6209 1.0401 0.092 Uiso 1 1 calc R . .
C83 C 0.3887(4) 0.6733(3) 1.0444(2) 0.085(2) Uani 1 1 d . . .
H83A H 0.4079 0.6662 1.0701 0.102 Uiso 1 1 calc R . .
C84 C 0.4300(4) 0.7103(3) 1.0266(2) 0.073(2) Uani 1 1 d . . .
H84A H 0.4766 0.7275 1.0387 0.087 Uiso 1 1 calc R . .
C85 C 0.3971(3) 0.7209(3) 0.98814(19) 0.0597(18) Uani 1 1 d . . .
C86 C -0.0219(2) 0.6620(2) 0.66976(18) 0.0490(16) Uani 1 1 d . . .
C87 C -0.0381(3) 0.6237(3) 0.62885(18) 0.0533(17) Uani 1 1 d . . .
H87A H -0.0124 0.5986 0.6225 0.064 Uiso 1 1 calc R . .
C88 C -0.0917(3) 0.6227(3) 0.5978(2) 0.075(2) Uani 1 1 d . . .
H88A H -0.1021 0.5965 0.5704 0.090 Uiso 1 1 calc R . .
C89 C -0.1304(4) 0.6593(4) 0.6060(2) 0.080(2) Uani 1 1 d . . .
H89A H -0.1663 0.6580 0.5840 0.096 Uiso 1 1 calc R . .
C90 C -0.1167(3) 0.7003(3) 0.6485(2) 0.076(2) Uani 1 1 d . . .
H90A H -0.1433 0.7246 0.6549 0.091 Uiso 1 1 calc R . .
C91 C -0.0611(3) 0.7004(3) 0.67867(19) 0.0564(18) Uani 1 1 d . . .
C92 C 0.0196(3) 0.7131(2) 0.73650(17) 0.0457(15) Uani 1 1 d . . .
C93 C 0.0612(2) 0.7326(2) 0.78046(18) 0.0456(15) Uani 1 1 d . . .
C94 C 0.0678(3) 0.7786(3) 0.81720(19) 0.0543(17) Uani 1 1 d . . .
H94A H 0.0441 0.8068 0.8202 0.065 Uiso 1 1 calc R . .
C95 C 0.1181(2) 0.7716(2) 0.84783(17) 0.0440(15) Uani 1 1 d . . .
C96 C 0.1502(3) 0.8030(3) 0.8930(2) 0.0558(18) Uani 1 1 d . . .
C97 C 0.2153(3) 0.8286(3) 0.95671(18) 0.0541(17) Uani 1 1 d . . .
C98 C 0.2619(3) 0.8323(3) 0.9937(2) 0.068(2) Uani 1 1 d . . .
H98A H 0.2843 0.8030 0.9949 0.081 Uiso 1 1 calc R . .
C99 C 0.2739(4) 0.8823(4) 1.0295(2) 0.087(3) Uani 1 1 d . . .
H99A H 0.3033 0.8851 1.0554 0.104 Uiso 1 1 calc R . .
C100 C 0.2419(4) 0.9286(4) 1.0267(3) 0.113(4) Uani 1 1 d . . .
H10A H 0.2534 0.9624 1.0506 0.136 Uiso 1 1 calc R . .
C101 C 0.1947(4) 0.9262(4) 0.9905(3) 0.100(3) Uani 1 1 d . . .
H10B H 0.1727 0.9559 0.9893 0.120 Uiso 1 1 calc R . .
C102 C 0.1827(4) 0.8736(3) 0.9548(2) 0.069(2) Uani 1 1 d . . .
C103 C -0.6774(3) -0.0251(3) 0.62385(19) 0.0549(17) Uani 1 1 d . . .
C104 C -0.6658(3) -0.0747(3) 0.5992(2) 0.0657(18) Uani 1 1 d . . .
H10C H -0.6334 -0.0675 0.5845 0.079 Uiso 1 1 calc R . .
C105 C -0.7042(4) -0.1353(3) 0.5973(3) 0.094(2) Uani 1 1 d . . .
H10D H -0.6957 -0.1691 0.5817 0.113 Uiso 1 1 calc R . .
C106 C -0.7526(4) -0.1480(3) 0.6165(3) 0.095(3) Uani 1 1 d . . .
H10E H -0.7767 -0.1902 0.6136 0.114 Uiso 1 1 calc R . .
C107 C -0.7687(4) -0.1004(3) 0.6410(2) 0.080(2) Uani 1 1 d . . .
H10F H -0.8028 -0.1091 0.6543 0.096 Uiso 1 1 calc R . .
C108 C -0.7286(3) -0.0384(3) 0.6438(2) 0.064(2) Uani 1 1 d . . .
C109 C -0.6782(3) 0.0647(3) 0.65986(19) 0.0530(16) Uani 1 1 d U . .
C110 C -0.6586(3) 0.1311(3) 0.67957(19) 0.0562(18) Uani 1 1 d . . .
C111 C -0.6797(3) 0.1675(3) 0.7093(2) 0.0604(19) Uani 1 1 d . . .
H11A H -0.7151 0.1534 0.7208 0.072 Uiso 1 1 calc R . .
C112 C -0.6366(3) 0.2282(3) 0.71764(19) 0.0552(17) Uani 1 1 d . . .
C113 C -0.6288(3) 0.2860(3) 0.74539(17) 0.0502(16) Uani 1 1 d . . .
C114 C -0.5867(3) 0.3890(3) 0.77868(19) 0.0581(17) Uani 1 1 d . . .
C115 C -0.5486(3) 0.4533(3) 0.7948(2) 0.068(2) Uani 1 1 d . . .
H11B H -0.5110 0.4710 0.7861 0.081 Uiso 1 1 calc R . .
C116 C -0.5683(4) 0.4890(3) 0.8235(2) 0.077(2) Uani 1 1 d . . .
H11C H -0.5444 0.5322 0.8344 0.092 Uiso 1 1 calc R . .
C117 C -0.6226(4) 0.4623(3) 0.8365(2) 0.088(2) Uani 1 1 d . . .
H11D H -0.6336 0.4892 0.8564 0.106 Uiso 1 1 calc R . .
C118 C -0.6639(4) 0.3983(4) 0.8229(2) 0.085(2) Uani 1 1 d . . .
H11E H -0.7009 0.3819 0.8326 0.102 Uiso 1 1 calc R . .
C119 C -0.6427(3) 0.3612(3) 0.7927(2) 0.067(2) Uani 1 1 d . . .
C120 C -0.5283(3) -0.0077(2) 0.55854(17) 0.0463(15) Uani 1 1 d . . .
C121 C -0.5766(3) -0.0231(3) 0.51857(18) 0.0541(16) Uani 1 1 d . . .
H12B H -0.6059 -0.0004 0.5134 0.065 Uiso 1 1 calc R . .
C122 C -0.5783(3) -0.0724(3) 0.48827(19) 0.0595(18) Uani 1 1 d . . .
H12C H -0.6095 -0.0828 0.4616 0.071 Uiso 1 1 calc R . .
C123 C -0.5376(3) -0.1081(3) 0.49376(19) 0.0617(18) Uani 1 1 d . . .
H12D H -0.5426 -0.1423 0.4716 0.074 Uiso 1 1 calc R . .
C124 C -0.4881(3) -0.0934(3) 0.5330(2) 0.0674(19) Uani 1 1 d . . .
H12E H -0.4589 -0.1163 0.5371 0.081 Uiso 1 1 calc R . .
C125 C -0.4848(3) -0.0428(3) 0.5654(2) 0.0575(17) Uani 1 1 d . . .
C126 C -0.4644(3) 0.0322(2) 0.62262(19) 0.0514(16) Uani 1 1 d . . .
C127 C -0.4358(2) 0.0725(3) 0.66708(18) 0.0479(15) Uani 1 1 d . . .
C128 C -0.3836(3) 0.0753(3) 0.69980(19) 0.0519(16) Uani 1 1 d . . .
H12F H -0.3547 0.0517 0.6994 0.062 Uiso 1 1 calc R . .
C129 C -0.3832(3) 0.1211(2) 0.73362(18) 0.0489(15) Uani 1 1 d . . .
C130 C -0.3434(3) 0.1474(3) 0.77771(18) 0.0556(17) Uani 1 1 d . . .
C131 C -0.3079(3) 0.2056(3) 0.84283(19) 0.0608(19) Uani 1 1 d . . .
C132 C -0.2969(4) 0.2506(3) 0.8826(2) 0.076(2) Uani 1 1 d . . .
H13B H -0.3233 0.2764 0.8854 0.091 Uiso 1 1 calc R . .
C133 C -0.2451(4) 0.2534(3) 0.9164(2) 0.080(3) Uani 1 1 d . . .
H13C H -0.2360 0.2823 0.9426 0.096 Uiso 1 1 calc R . .
C134 C -0.2069(4) 0.2152(4) 0.9129(2) 0.095(3) Uani 1 1 d . . .
H13D H -0.1733 0.2184 0.9369 0.114 Uiso 1 1 calc R . .
C135 C -0.2161(4) 0.1718(5) 0.8749(3) 0.108(3) Uani 1 1 d . . .
H13E H -0.1892 0.1464 0.8730 0.130 Uiso 1 1 calc R . .
C136 C -0.2670(3) 0.1678(3) 0.8400(2) 0.072(2) Uani 1 1 d . . .
C137 C -0.2648(3) 0.1860(3) 0.67332(17) 0.0591(18) Uani 1 1 d D . .
C138 C -0.2953(3) 0.1527(3) 0.63114(17) 0.071(2) Uani 1 1 d D . .
H13F H -0.3342 0.1577 0.6157 0.085 Uiso 1 1 calc R . .
C139 C -0.2667(3) 0.1116(3) 0.6121(3) 0.107(3) Uani 1 1 d DU . .
H13G H -0.2862 0.0889 0.5835 0.129 Uiso 1 1 calc R . .
C140 C -0.2090(4) 0.1044(5) 0.6359(2) 0.140(3) Uani 1 1 d DU . .
H14C H -0.1919 0.0751 0.6230 0.168 Uiso 1 1 calc R . .
C141 C -0.1756(4) 0.1397(4) 0.6785(3) 0.136(3) Uani 1 1 d DU . .
H14D H -0.1349 0.1377 0.6938 0.163 Uiso 1 1 calc R . .
C142 C -0.2086(3) 0.1779(3) 0.6960(2) 0.087(2) Uani 1 1 d DU . .
C143 C -0.2352(3) 0.2493(3) 0.73645(17) 0.0490(16) Uani 1 1 d . . .
C144 C -0.2350(2) 0.2969(2) 0.77204(16) 0.0414(14) Uani 1 1 d . . .
C145 C -0.2001(2) 0.3175(2) 0.81527(16) 0.0428(14) Uani 1 1 d . . .
H14E H -0.1673 0.3037 0.8299 0.051 Uiso 1 1 calc R . .
C146 C -0.2256(2) 0.3639(2) 0.83167(15) 0.0362(13) Uani 1 1 d . . .
C147 C -0.2102(2) 0.4022(2) 0.87451(15) 0.0387(14) Uani 1 1 d . . .
C148 C -0.2133(3) 0.4704(2) 0.92775(17) 0.0456(15) Uani 1 1 d . . .
C149 C -0.2281(3) 0.5173(3) 0.95599(19) 0.0586(18) Uani 1 1 d . . .
H14F H -0.2596 0.5357 0.9458 0.070 Uiso 1 1 calc R . .
C150 C -0.1942(3) 0.5335(3) 0.99793(18) 0.0613(18) Uani 1 1 d . . .
H15B H -0.2022 0.5641 1.0169 0.074 Uiso 1 1 calc R . .
C151 C -0.1470(3) 0.5051(3) 1.01371(19) 0.0614(19) Uani 1 1 d . . .
H15C H -0.1253 0.5168 1.0429 0.074 Uiso 1 1 calc R . .
C152 C -0.1329(3) 0.4616(3) 0.98745(17) 0.0545(17) Uani 1 1 d . . .
H15D H -0.1011 0.4437 0.9980 0.065 Uiso 1 1 calc R . .
C153 C -0.1666(2) 0.4439(2) 0.94435(16) 0.0388(13) Uani 1 1 d . . .
C154 C -0.6712(3) 0.0930(3) 0.5234(2) 0.0546(18) Uani 1 1 d . . .
C155 C -0.7261(3) 0.0403(3) 0.5183(2) 0.070(2) Uani 1 1 d . . .
H15E H -0.7282 0.0198 0.5399 0.084 Uiso 1 1 calc R . .
C156 C -0.7772(4) 0.0187(4) 0.4813(3) 0.085(2) Uani 1 1 d U . .
H15F H -0.8137 -0.0175 0.4775 0.102 Uiso 1 1 calc R . .
C157 C -0.7764(4) 0.0474(4) 0.4512(3) 0.090(3) Uani 1 1 d U . .
H15G H -0.8139 0.0321 0.4272 0.108 Uiso 1 1 calc R . .
C158 C -0.7203(3) 0.1021(3) 0.4527(2) 0.075(2) Uani 1 1 d . . .
H15H H -0.7187 0.1214 0.4304 0.090 Uiso 1 1 calc R . .
C159 C -0.6692(3) 0.1225(3) 0.49136(19) 0.0565(18) Uani 1 1 d . . .
C160 C -0.5779(2) 0.1717(2) 0.54581(15) 0.0392(13) Uani 1 1 d . . .
C161 C -0.5140(3) 0.2161(2) 0.57189(16) 0.0438(15) Uani 1 1 d . . .
C162 C -0.4714(2) 0.2701(2) 0.56653(15) 0.0384(13) Uani 1 1 d . . .
H16B H -0.4766 0.2872 0.5432 0.046 Uiso 1 1 calc R . .
C163 C -0.4192(2) 0.2926(2) 0.60414(17) 0.0436(14) Uani 1 1 d . . .
C164 C -0.3596(2) 0.3490(3) 0.62079(17) 0.0457(15) Uani 1 1 d . . .
C165 C -0.2677(3) 0.4191(2) 0.66556(17) 0.0463(15) Uani 1 1 d . . .
C166 C -0.2124(3) 0.4549(3) 0.70135(19) 0.0566(18) Uani 1 1 d . . .
H16C H -0.2039 0.4410 0.7259 0.068 Uiso 1 1 calc R . .
C167 C -0.1712(3) 0.5115(3) 0.6985(2) 0.072(2) Uani 1 1 d . . .
H16D H -0.1334 0.5367 0.7211 0.087 Uiso 1 1 calc R . .
C168 C -0.1870(3) 0.5303(3) 0.6615(3) 0.085(3) Uani 1 1 d . . .
H16E H -0.1582 0.5688 0.6607 0.102 Uiso 1 1 calc R . .
C169 C -0.2400(3) 0.4985(3) 0.6265(2) 0.079(2) Uani 1 1 d . . .
H16F H -0.2484 0.5137 0.6025 0.094 Uiso 1 1 calc R . .
C170 C -0.2814(3) 0.4402(3) 0.62943(18) 0.0561(17) Uani 1 1 d . . .
C171 C -0.5687(3) 0.3416(3) 0.60992(19) 0.0609(17) Uani 1 1 d U . .
C172 C -0.6270(3) 0.2886(3) 0.5924(2) 0.072(2) Uani 1 1 d . . .
H17A H -0.6432 0.2611 0.6081 0.086 Uiso 1 1 calc R . .
C173 C -0.6599(3) 0.2798(4) 0.5487(2) 0.093(3) Uani 1 1 d . . .
H17B H -0.6994 0.2455 0.5349 0.112 Uiso 1 1 calc R . .
C174 C -0.6337(3) 0.3218(4) 0.5264(2) 0.089(2) Uani 1 1 d . . .
H17C H -0.6561 0.3154 0.4979 0.106 Uiso 1 1 calc R . .
C175 C -0.5780(4) 0.3704(4) 0.5449(2) 0.088(2) Uani 1 1 d . . .
H17D H -0.5615 0.3977 0.5292 0.106 Uiso 1 1 calc R . .
C176 C -0.5440(3) 0.3817(3) 0.5865(2) 0.0623(18) Uani 1 1 d U . .
C177 C -0.4758(3) 0.4120(3) 0.65329(17) 0.0511(15) Uani 1 1 d . . .
C178 C -0.4215(3) 0.4446(3) 0.69153(18) 0.0517(16) Uani 1 1 d . . .
C179 C -0.3636(3) 0.4980(3) 0.70319(17) 0.0529(16) Uani 1 1 d . . .
H17E H -0.3493 0.5249 0.6867 0.064 Uiso 1 1 calc R . .
C180 C -0.3327(2) 0.5014(2) 0.74445(17) 0.0463(15) Uani 1 1 d . . .
C181 C -0.2693(3) 0.5464(3) 0.77567(17) 0.0476(16) Uani 1 1 d . . .
C182 C -0.1906(3) 0.5882(3) 0.83329(18) 0.0517(17) Uani 1 1 d . . .
C183 C -0.1461(3) 0.6062(3) 0.8752(2) 0.066(2) Uani 1 1 d . . .
H18B H -0.1552 0.5836 0.8951 0.080 Uiso 1 1 calc R . .
C184 C -0.0885(3) 0.6589(4) 0.8852(2) 0.079(2) Uani 1 1 d . . .
H18C H -0.0582 0.6717 0.9124 0.095 Uiso 1 1 calc R . .
C185 C -0.0747(4) 0.6928(4) 0.8563(2) 0.088(3) Uani 1 1 d . . .
H18D H -0.0348 0.7272 0.8643 0.106 Uiso 1 1 calc R . .
C186 C -0.1181(4) 0.6776(3) 0.8157(2) 0.079(2) Uani 1 1 d . . .
H18E H -0.1092 0.7016 0.7965 0.095 Uiso 1 1 calc R . .
C187 C -0.1758(3) 0.6243(3) 0.80517(18) 0.0587(18) Uani 1 1 d . . .
C188 C -0.5752(3) 0.1266(3) 0.78519(18) 0.0613(19) Uani 1 1 d . . .
C189 C -0.5860(4) 0.0651(3) 0.7605(2) 0.077(2) Uani 1 1 d . . .
H18F H -0.5565 0.0584 0.7449 0.093 Uiso 1 1 calc R . .
C190 C -0.6407(4) 0.0150(4) 0.7597(3) 0.087(2) Uani 1 1 d U . .
H19B H -0.6496 -0.0252 0.7422 0.104 Uiso 1 1 calc R . .
C191 C -0.6810(5) 0.0244(5) 0.7841(3) 0.118(3) Uani 1 1 d U . .
H19C H -0.7160 -0.0106 0.7842 0.141 Uiso 1 1 calc R . .
C192 C -0.6733(4) 0.0842(4) 0.8098(3) 0.100(3) Uani 1 1 d . . .
H19D H -0.7030 0.0892 0.8258 0.120 Uiso 1 1 calc R . .
C193 C -0.6209(4) 0.1342(3) 0.8102(2) 0.073(2) Uani 1 1 d . . .
C194 C -0.5415(3) 0.2243(3) 0.81833(18) 0.0541(17) Uani 1 1 d . . .
C195 C -0.5008(3) 0.2910(3) 0.83223(17) 0.0485(15) Uani 1 1 d . . .
C196 C -0.5025(3) 0.3439(3) 0.85891(17) 0.0509(16) Uani 1 1 d . . .
H19E H -0.5335 0.3465 0.8742 0.061 Uiso 1 1 calc R . .
C197 C -0.4477(2) 0.3923(2) 0.85801(17) 0.0461(15) Uani 1 1 d . . .
C198 C -0.4222(3) 0.4595(3) 0.87873(18) 0.0504(16) Uani 1 1 d . . .
C199 C -0.3590(3) 0.5587(3) 0.89576(18) 0.0525(16) Uani 1 1 d . . .
C200 C -0.3120(3) 0.6159(3) 0.9008(2) 0.062(2) Uani 1 1 d . . .
H20C H -0.2848 0.6217 0.8826 0.075 Uiso 1 1 calc R . .
C201 C -0.3067(4) 0.6656(3) 0.9347(2) 0.077(2) Uani 1 1 d . . .
H20D H -0.2755 0.7054 0.9387 0.093 Uiso 1 1 calc R . .
C202 C -0.3451(4) 0.6581(3) 0.9620(2) 0.075(2) Uani 1 1 d . . .
H20E H -0.3387 0.6925 0.9845 0.090 Uiso 1 1 calc R . .
C203 C -0.3921(3) 0.6021(3) 0.9573(2) 0.074(2) Uani 1 1 d . . .
H20F H -0.4192 0.5976 0.9757 0.088 Uiso 1 1 calc R . .
C204 C -0.3990(3) 0.5509(3) 0.92408(19) 0.0609(19) Uani 1 1 d . . .
Cl1 Cl -0.32071(12) 0.67720(12) 0.59554(8) 0.0667(7) Uiso 0.645(4) 1 d PDU A 1
Cl1' Cl -0.3028(2) 0.7038(2) 0.60560(15) 0.0630(12) Uiso 0.355(4) 1 d PU A 2
O3 O -0.2724(3) 0.7230(3) 0.58090(19) 0.115(2) Uiso 1 1 d D . .
O4 O -0.2982(3) 0.6282(2) 0.6019(2) 0.116(2) Uiso 1 1 d D . .
O5 O -0.3852(3) 0.6576(4) 0.5672(2) 0.168(3) Uiso 1 1 d D . .
O6 O -0.3215(5) 0.7138(4) 0.6373(2) 0.224(5) Uiso 1 1 d D . .
Cl2 Cl 0.63025(18) 0.73169(18) 1.07366(12) 0.0867(11) Uiso 0.50 1 d PD . .
O7 O 0.5782(5) 0.6862(4) 1.0385(3) 0.122(4) Uiso 0.50 1 d PD . .
O9 O 0.6368(5) 0.7087(4) 1.1112(2) 0.115(4) Uiso 0.50 1 d PD . .
O8 O 0.6100(5) 0.7876(4) 1.0830(4) 0.133(5) Uiso 0.50 1 d PD . .
O10 O 0.6929(4) 0.7506(5) 1.0636(3) 0.111(4) Uiso 0.50 1 d PD . .
Cl3 Cl 1.1394(2) 1.3172(2) 0.83397(16) 0.1171(15) Uiso 0.50 1 d PD . .
O11 O 1.2060(4) 1.3096(6) 0.8534(4) 0.207(9) Uiso 0.50 1 d PD . .
O12 O 1.1360(5) 1.3632(4) 0.8680(3) 0.116(4) Uiso 0.50 1 d PD . .
O13 O 1.0897(5) 1.2569(4) 0.8291(4) 0.156(6) Uiso 0.50 1 d PD . .
O14 O 1.1435(5) 1.3305(4) 0.7941(2) 0.100(3) Uiso 0.50 1 d PD . .
C1A C 0.4452(4) 0.5244(3) 0.5344(3) 0.066(2) Uani 0.75 1 d PD . .
H1AA H 0.4329 0.5052 0.5042 0.100 Uiso 0.75 1 calc PR . .
H1AB H 0.4153 0.4989 0.5469 0.100 Uiso 0.75 1 calc PR . .
H1AC H 0.4908 0.5273 0.5473 0.100 Uiso 0.75 1 calc PR . .
C2A C 0.4576(4) 0.6226(4) 0.5864(2) 0.071(3) Uani 0.75 1 d PD . .
H2AA H 0.4526 0.6635 0.5882 0.106 Uiso 0.75 1 calc PR . .
H2AB H 0.5036 0.6280 0.6003 0.106 Uiso 0.75 1 calc PR . .
H2AC H 0.4283 0.5992 0.6002 0.106 Uiso 0.75 1 calc PR . .
C3A C 0.4195(3) 0.6105(3) 0.5093(2) 0.059(2) Uani 0.75 1 d PD . .
H3AA H 0.4153 0.6504 0.5161 0.071 Uiso 0.75 1 calc PR . .
O1A O 0.4055(3) 0.5845(3) 0.47178(16) 0.0667(17) Uani 0.75 1 d PD . .
N1A N 0.4401(2) 0.5882(3) 0.54171(16) 0.0531(18) Uani 0.75 1 d PD . .
C1B C 0.5548(4) 1.0847(4) 1.0042(4) 0.137(5) Uani 1 1 d D . .
H1BA H 0.5308 1.0737 0.9743 0.206 Uiso 1 1 calc R . .
H1BB H 0.5846 1.1279 1.0128 0.206 Uiso 1 1 calc R . .
H1BC H 0.5230 1.0800 1.0207 0.206 Uiso 1 1 calc R . .
C2B C 0.6301(5) 1.0574(5) 1.0551(3) 0.139(5) Uani 1 1 d D . .
H2BA H 0.6549 1.0287 1.0584 0.209 Uiso 1 1 calc R . .
H2BB H 0.5991 1.0527 1.0722 0.209 Uiso 1 1 calc R . .
H2BC H 0.6611 1.1002 1.0644 0.209 Uiso 1 1 calc R . .
C3B C 0.5964(4) 0.9997(4) 0.9806(3) 0.111(4) Uani 1 1 d D . .
H3BA H 0.6229 0.9751 0.9876 0.134 Uiso 1 1 calc R . .
O1B O 0.5647(3) 0.9900(3) 0.9422(2) 0.134(3) Uani 1 1 d D . .
N1B N 0.5933(3) 1.0435(3) 1.0111(2) 0.096(2) Uani 1 1 d D . .
C1C C 0.5094(4) 0.4335(5) 1.2716(3) 0.128(4) Uiso 1 1 d D . .
H1CA H 0.5225 0.4304 1.3004 0.192 Uiso 1 1 calc R . .
H1CB H 0.5139 0.4768 1.2720 0.192 Uiso 1 1 calc R . .
H1CC H 0.5378 0.4199 1.2560 0.192 Uiso 1 1 calc R . .
C2C C 0.4123(4) 0.3926(4) 1.2075(2) 0.100(3) Uiso 1 1 d D . .
H2CA H 0.3664 0.3642 1.1978 0.150 Uiso 1 1 calc R . .
H2CB H 0.4377 0.3777 1.1899 0.150 Uiso 1 1 calc R . .
H2CC H 0.4132 0.4342 1.2055 0.150 Uiso 1 1 calc R . .
C3C C 0.4006(5) 0.3618(5) 1.2711(3) 0.146(4) Uiso 1 1 d D . .
H3CA H 0.3558 0.3377 1.2566 0.175 Uiso 1 1 calc R . .
O1C O 0.4264(5) 0.3653(5) 1.3103(3) 0.200(4) Uiso 1 1 d D . .
N1C N 0.4420(3) 0.3949(3) 1.25172(19) 0.0902(19) Uiso 1 1 d D . .
C1D C -0.1648(5) 0.3130(5) 0.6396(4) 0.167(5) Uiso 1 1 d D . .
H1DA H -0.1657 0.2699 0.6323 0.250 Uiso 1 1 calc R . .
H1DB H -0.2087 0.3147 0.6270 0.250 Uiso 1 1 calc R . .
H1DC H -0.1530 0.3288 0.6701 0.250 Uiso 1 1 calc R . .
C2D C -0.1083(6) 0.4164(4) 0.6316(4) 0.151(5) Uiso 1 1 d D . .
H2DA H -0.0746 0.4369 0.6193 0.226 Uiso 1 1 calc R . .
H2DB H -0.0945 0.4353 0.6619 0.226 Uiso 1 1 calc R . .
H2DC H -0.1505 0.4211 0.6189 0.226 Uiso 1 1 calc R . .
C3D C -0.0773(5) 0.3256(4) 0.6019(3) 0.149(4) Uiso 1 1 d D . .
H3DA H -0.0429 0.3530 0.5947 0.179 Uiso 1 1 calc R . .
N1D N -0.1162(3) 0.3510(3) 0.6237(2) 0.127(3) Uiso 1 1 d D . .
O1D O -0.0862(5) 0.2706(4) 0.5920(3) 0.215(5) Uiso 1 1 d D . .
C1E C 0.6898(5) 0.5736(4) 1.0696(3) 0.122(3) Uiso 1 1 d D . .
H1EA H 0.6501 0.5781 1.0526 0.184 Uiso 1 1 calc R . .
H1EB H 0.7276 0.5908 1.0593 0.184 Uiso 1 1 calc R . .
H1EC H 0.6989 0.5960 1.0989 0.184 Uiso 1 1 calc R . .
C2E C 0.7326(3) 0.4896(4) 1.0893(2) 0.090(2) Uiso 1 1 d D . .
H2EA H 0.7186 0.4444 1.0849 0.135 Uiso 1 1 calc R . .
H2EB H 0.7440 0.5099 1.1193 0.135 Uiso 1 1 calc R . .
H2EC H 0.7715 0.5033 1.0792 0.135 Uiso 1 1 calc R . .
C3E C 0.6216(4) 0.4576(4) 1.0444(3) 0.112(3) Uiso 1 1 d D . .
H3EA H 0.6172 0.4156 1.0436 0.134 Uiso 1 1 calc R . .
O1E O 0.5741(5) 0.4736(5) 1.0247(3) 0.226(5) Uiso 1 1 d D . .
N1E N 0.6788(3) 0.5063(3) 1.06631(17) 0.0869(18) Uiso 1 1 d D . .
C1F C 0.4595(7) 0.8526(5) 1.1048(5) 0.095(5) Uiso 0.50 1 d PD . .
H1FA H 0.4877 0.8427 1.0877 0.143 Uiso 0.50 1 calc PR . .
H1FB H 0.4146 0.8429 1.0868 0.143 Uiso 0.50 1 calc PR . .
H1FC H 0.4582 0.8280 1.1253 0.143 Uiso 0.50 1 calc PR . .
C2F C 0.4453(5) 0.9335(6) 1.1517(3) 0.069(4) Uiso 0.50 1 d PD . .
H2FA H 0.4633 0.9779 1.1664 0.103 Uiso 0.50 1 calc PR . .
H2FB H 0.4439 0.9091 1.1722 0.103 Uiso 0.50 1 calc PR . .
H2FC H 0.4005 0.9237 1.1335 0.103 Uiso 0.50 1 calc PR . .
C3F C 0.5419(5) 0.9596(6) 1.1248(3) 0.082(4) Uiso 0.50 1 d PD . .
H3FA H 0.5602 1.0010 1.1423 0.099 Uiso 0.50 1 calc PR . .
O1F O 0.5682(5) 0.9392(5) 1.0981(3) 0.102(4) Uiso 0.50 1 d PD . .
N1F N 0.4866(3) 0.9189(3) 1.1269(2) 0.055(2) Uiso 0.50 1 d PD . .
C1G C -0.1102(8) 0.8098(7) 0.5059(4) 0.117(7) Uiso 0.50 1 d PD . .
H1GA H -0.0830 0.7935 0.4905 0.176 Uiso 0.50 1 calc PR . .
H1GB H -0.0988 0.8546 0.5089 0.176 Uiso 0.50 1 calc PR . .
H1GC H -0.1571 0.7888 0.4905 0.176 Uiso 0.50 1 calc PR . .
C2G C -0.1321(6) 0.8184(6) 0.5761(4) 0.093(5) Uiso 0.50 1 d PD . .
H2GA H -0.1183 0.8072 0.6022 0.139 Uiso 0.50 1 calc PR . .
H2GB H -0.1799 0.7981 0.5636 0.139 Uiso 0.50 1 calc PR . .
H2GC H -0.1213 0.8636 0.5821 0.139 Uiso 0.50 1 calc PR . .
C3G C -0.0512(4) 0.7690(4) 0.5583(4) 0.063(3) Uiso 0.50 1 d PD . .
H3GA H -0.0456 0.7618 0.5853 0.075 Uiso 0.50 1 calc PR . .
O1G O -0.0181(3) 0.7520(4) 0.5391(3) 0.066(2) Uiso 0.50 1 d PD . .
N1G N -0.0979(4) 0.7985(3) 0.5474(3) 0.061(3) Uiso 0.50 1 d PD . .
C1H C 1.1195(7) 1.2903(6) 1.0084(3) 0.085(4) Uiso 0.50 1 d PD . .
H1HA H 1.0758 1.2914 1.0098 0.127 Uiso 0.50 1 calc PR . .
H1HB H 1.1538 1.3266 1.0290 0.127 Uiso 0.50 1 calc PR . .
H1HC H 1.1250 1.2522 1.0145 0.127 Uiso 0.50 1 calc PR . .
C2H C 1.1861(4) 1.2900(5) 0.9548(4) 0.070(4) Uiso 0.50 1 d PD . .
H2HA H 1.1797 1.2913 0.9255 0.105 Uiso 0.50 1 calc PR . .
H2HB H 1.1946 1.2517 0.9580 0.105 Uiso 0.50 1 calc PR . .
H2HC H 1.2239 1.3260 0.9728 0.105 Uiso 0.50 1 calc PR . .
C3H C 1.0720(4) 1.2958(6) 0.9420(5) 0.102(5) Uiso 0.50 1 d PD . .
H3HA H 1.0760 1.3015 0.9156 0.123 Uiso 0.50 1 calc PR . .
O1H O 1.0179(4) 1.2934(4) 0.9485(3) 0.084(3) Uiso 0.50 1 d PD . .
N1H N 1.1253(4) 1.2914(3) 0.9672(3) 0.068(3) Uiso 0.50 1 d PD . .
C1I C 0.2292(5) 0.1671(6) 0.5912(4) 0.091(5) Uiso 0.50 1 d PD . .
H1IA H 0.2355 0.2104 0.6046 0.137 Uiso 0.50 1 calc PR . .
H1IB H 0.2207 0.1610 0.5609 0.137 Uiso 0.50 1 calc PR . .
H1IC H 0.2692 0.1576 0.6024 0.137 Uiso 0.50 1 calc PR . .
C2I C 0.1538(7) 0.0616(5) 0.5839(4) 0.082(4) Uiso 0.50 1 d PD . .
H2IA H 0.1158 0.0424 0.5934 0.123 Uiso 0.50 1 calc PR . .
H2IB H 0.1901 0.0467 0.5942 0.123 Uiso 0.50 1 calc PR . .
H2IC H 0.1409 0.0505 0.5532 0.123 Uiso 0.50 1 calc PR . .
C3I C 0.1456(6) 0.1551(5) 0.6224(4) 0.106(6) Uiso 0.50 1 d PD . .
H3IA H 0.1103 0.1279 0.6289 0.128 Uiso 0.50 1 calc PR . .
O1I O 0.1561(5) 0.2101(4) 0.6367(3) 0.099(3) Uiso 0.50 1 d PD . .
N1I N 0.1749(4) 0.1274(4) 0.5996(2) 0.061(3) Uiso 0.50 1 d PD . .
C1J C -0.2846(11) -0.1329(6) 0.6731(7) 0.226(16) Uiso 0.50 1 d PD . .
H1JA H -0.3330 -0.1457 0.6655 0.340 Uiso 0.50 1 calc PR . .
H1JB H -0.2674 -0.1325 0.7024 0.340 Uiso 0.50 1 calc PR . .
H1JC H -0.2714 -0.1622 0.6549 0.340 Uiso 0.50 1 calc PR . .
C2J C -0.1906(6) -0.0378(12) 0.6773(6) 0.214(15) Uiso 0.50 1 d PD . .
H2JA H -0.1868 0.0035 0.6731 0.321 Uiso 0.50 1 calc PR . .
H2JB H -0.1705 -0.0587 0.6586 0.321 Uiso 0.50 1 calc PR . .
H2JC H -0.1676 -0.0335 0.7065 0.321 Uiso 0.50 1 calc PR . .
C3J C -0.3063(4) -0.0516(6) 0.6543(4) 0.080(4) Uiso 0.50 1 d PD . .
H3JA H -0.2920 -0.0110 0.6505 0.096 Uiso 0.50 1 calc PR . .
O1J O -0.3661(3) -0.0771(3) 0.6456(2) 0.0410(16) Uiso 0.50 1 d PD . .
N1J N -0.2591(4) -0.0738(4) 0.6682(3) 0.079(3) Uiso 0.50 1 d PD . .
C1K C 0.9499(10) 1.1780(6) 0.9915(7) 0.086(9) Uiso 0.25 1 d PD . .
H1KA H 0.9711 1.2041 1.0204 0.129 Uiso 0.25 1 calc PR . .
H1KB H 0.9037 1.1762 0.9829 0.129 Uiso 0.25 1 calc PR . .
H1KC H 0.9735 1.1957 0.9728 0.129 Uiso 0.25 1 calc PR . .
C2K C 0.9190(10) 1.0743(13) 0.9478(5) 0.116(13) Uiso 0.25 1 d PD . .
H2KA H 0.9227 1.0333 0.9477 0.175 Uiso 0.25 1 calc PR . .
H2KB H 0.9398 1.0906 0.9276 0.175 Uiso 0.25 1 calc PR . .
H2KC H 0.8721 1.0706 0.9400 0.175 Uiso 0.25 1 calc PR . .
C3K C 0.9829(7) 1.1000(7) 1.0225(3) 0.056(6) Uiso 0.25 1 d PD . .
H3KA H 0.9838 1.0587 1.0180 0.067 Uiso 0.25 1 calc PR . .
O1K O 1.0099(9) 1.1355(9) 1.0580(4) 0.107(7) Uiso 0.25 1 d PD . .
N1K N 0.9520(5) 1.1163(5) 0.9894(3) 0.068(6) Uiso 0.25 1 d PD . .
C1L C 0.2123(6) 0.8575(7) 0.4896(4) 0.099(5) Uiso 0.50 1 d PD . .
H1LA H 0.2096 0.8993 0.4922 0.149 Uiso 0.50 1 calc PR . .
H1LB H 0.1955 0.8340 0.4600 0.149 Uiso 0.50 1 calc PR . .
H1LC H 0.2585 0.8606 0.5005 0.149 Uiso 0.50 1 calc PR . .
C2L C 0.1744(7) 0.7625(5) 0.5105(5) 0.110(6) Uiso 0.50 1 d PD . .
H2LA H 0.1471 0.7432 0.5270 0.165 Uiso 0.50 1 calc PR . .
H2LB H 0.2201 0.7642 0.5216 0.165 Uiso 0.50 1 calc PR . .
H2LC H 0.1569 0.7379 0.4812 0.165 Uiso 0.50 1 calc PR . .
C3L C 0.1414(6) 0.8549(5) 0.5337(5) 0.112(6) Uiso 0.50 1 d PD . .
H3LA H 0.1170 0.8306 0.5482 0.134 Uiso 0.50 1 calc PR . .
O1L O 0.1369(6) 0.9067(5) 0.5379(4) 0.131(5) Uiso 0.50 1 d PD . .
N1L N 0.1728(4) 0.8260(4) 0.5132(3) 0.080(3) Uiso 0.50 1 d PD . .
C1M C -0.0193(10) 0.0874(8) 0.5403(5) 0.200(14) Uiso 0.50 1 d PD . .
H1MA H -0.0093 0.0541 0.5235 0.300 Uiso 0.50 1 calc PR . .
H1MB H 0.0199 0.1251 0.5505 0.300 Uiso 0.50 1 calc PR . .
H1MC H -0.0560 0.0959 0.5229 0.300 Uiso 0.50 1 calc PR . .
C2M C -0.0535(7) 0.1212(6) 0.5971(6) 0.143(8) Uiso 0.50 1 d PD . .
H2MA H -0.0665 0.1132 0.6220 0.215 Uiso 0.50 1 calc PR . .
H2MB H -0.0900 0.1272 0.5778 0.215 Uiso 0.50 1 calc PR . .
H2MC H -0.0143 0.1587 0.6056 0.215 Uiso 0.50 1 calc PR . .
C3M C -0.0387(6) 0.0154(5) 0.5871(4) 0.112(6) Uiso 0.50 1 d PD . .
H3MA H -0.0479 0.0081 0.6121 0.134 Uiso 0.50 1 calc PR . .
O1M O -0.0263(5) -0.0235(5) 0.5619(4) 0.118(4) Uiso 0.50 1 d PD . .
N1M N -0.0384(5) 0.0682(5) 0.5763(4) 0.142(7) Uiso 0.50 1 d PD . .
O1N O 0.5511(3) 0.8300(3) 0.9773(2) 0.0476(18) Uiso 0.50 1 d PD . .
N1N N 0.6542(4) 0.8768(4) 1.0170(3) 0.093(4) Uiso 0.50 1 d PD . .
C3N C 0.5865(5) 0.8510(5) 1.0101(4) 0.075(4) Uiso 0.50 1 d PD . .
H3NA H 0.5693 0.8510 1.0335 0.090 Uiso 0.50 1 calc PR . .
C1N C 0.6858(6) 0.8780(7) 0.9833(4) 0.097(5) Uiso 0.50 1 d PD . .
H1NA H 0.6520 0.8580 0.9562 0.145 Uiso 0.50 1 calc PR . .
H1NB H 0.7174 0.8556 0.9867 0.145 Uiso 0.50 1 calc PR . .
H1NC H 0.7092 0.9212 0.9845 0.145 Uiso 0.50 1 calc PR . .
C2N C 0.6959(9) 0.9047(8) 1.0615(4) 0.127(7) Uiso 0.50 1 d PD . .
H2NA H 0.6675 0.8998 1.0802 0.190 Uiso 0.50 1 calc PR . .
H2NB H 0.7193 0.9489 1.0657 0.190 Uiso 0.50 1 calc PR . .
H2NC H 0.7281 0.8835 1.0678 0.190 Uiso 0.50 1 calc PR . .
C1O C 1.1373(9) 1.0992(7) 0.7782(5) 0.121(7) Uiso 0.50 1 d PD . .
H1OA H 1.1501 1.1067 0.7531 0.181 Uiso 0.50 1 calc PR . .
H1OB H 1.0905 1.0948 0.7740 0.181 Uiso 0.50 1 calc PR . .
H1OC H 1.1443 1.0611 0.7831 0.181 Uiso 0.50 1 calc PR . .
C2O C 1.1701(9) 1.1540(9) 0.8563(4) 0.139(8) Uiso 0.50 1 d PD . .
H2OA H 1.2006 1.1930 0.8762 0.208 Uiso 0.50 1 calc PR . .
H2OB H 1.1796 1.1189 0.8650 0.208 Uiso 0.50 1 calc PR . .
H2OC H 1.1245 1.1509 0.8555 0.208 Uiso 0.50 1 calc PR . .
C3O C 1.2291(7) 1.2003(7) 0.8083(4) 0.115(6) Uiso 0.50 1 d PD . .
H3OA H 1.2640 1.2298 0.8310 0.138 Uiso 0.50 1 calc PR . .
O1O O 1.2259(6) 1.2018(6) 0.7704(3) 0.118(4) Uiso 0.50 1 d PD . .
N1O N 1.1785(5) 1.1527(5) 0.8151(3) 0.111(5) Uiso 0.50 1 d PD . .
O1W O 0.6627(9) 0.7261(9) 1.0933(7) 0.171(7) Uiso 0.50 1 d P . .
O2W O 0.9715(7) 1.2490(7) 0.9400(5) 0.135(5) Uiso 0.50 1 d P . .
O3W O 0.7312(5) 0.8783(4) 0.9607(3) 0.076(3) Uiso 0.50 1 d P . .
O4W O 1.1928(7) 1.1748(7) 0.7978(5) 0.122(4) Uiso 0.50 1 d P . .
O5W O 0.4431(2) 1.2466(2) 0.45419(15) 0.0727(12) Uiso 1 1 d . . .
O6W O 0.9363(3) 1.3495(2) 0.90771(17) 0.0887(15) Uiso 1 1 d . . .
O7W O 0.5346(2) 0.8052(2) 0.62368(16) 0.0811(14) Uiso 1 1 d . . .
O8W O 0.5235(3) 0.5728(3) 1.0456(2) 0.1067(19) Uiso 1 1 d . . .
O9W O 0.5889(3) 0.9136(3) 0.88108(19) 0.1006(17) Uiso 1 1 d . . .
O10W O 0.5869(3) 0.7537(3) 0.6821(2) 0.118(2) Uiso 1 1 d . . .
O11W O 0.6067(3) 0.7993(3) 0.7706(2) 0.117(2) Uiso 1 1 d . . .
O12W O -0.0337(4) 0.0038(3) 0.6896(2) 0.133(2) Uiso 1 1 d . . .
O13W O 0.7562(4) 1.6577(4) 0.7057(3) 0.138(3) Uiso 1 1 d . . .
O14W O 0.9609(5) 1.0939(4) 1.1170(3) 0.077(3) Uiso 0.50 1 d P . .
O15W O -0.4102(4) 0.5503(4) 0.6181(3) 0.065(2) Uiso 0.50 1 d P . .
O16W O 0.9127(5) 0.8681(5) 0.7551(3) 0.085(3) Uiso 0.50 1 d P . .
O17W O 0.0193(5) 0.8670(5) 0.6608(3) 0.183(4) Uiso 1 1 d . . .
O18W O 0.1183(6) 0.3050(6) 0.6031(4) 0.104(4) Uiso 0.50 1 d P . .
O19W O 0.0062(5) 0.2469(5) 0.5496(4) 0.094(3) Uiso 0.50 1 d P . .
O20W O 0.9173(5) 0.8143(5) 0.7690(4) 0.093(3) Uiso 0.50 1 d P . .
O21W O 0.1644(7) 1.0249(6) 0.7008(5) 0.122(4) Uiso 0.50 1 d P . .
O22W O 0.0641(7) 0.9231(6) 0.5990(4) 0.121(4) Uiso 0.50 1 d P . .
O23W O 0.9314(5) 1.2586(5) 0.8040(4) 0.092(3) Uiso 0.50 1 d P . .
O24W O 0.8401(6) 1.0747(6) 0.7762(4) 0.110(4) Uiso 0.50 1 d P . .
O25W O 0.9262(11) 1.1693(10) 0.8243(7) 0.203(9) Uiso 0.50 1 d P . .
O26W O 0.7525(7) 1.0364(7) 0.7581(5) 0.126(5) Uiso 0.50 1 d P . .
O27W O 0.0205(8) 0.3134(8) 0.6876(5) 0.148(6) Uiso 0.50 1 d P . .
O28W O 0.0301(9) 0.2335(8) 0.6987(6) 0.161(6) Uiso 0.50 1 d P . .
O29W O 1.0233(3) 1.3862(2) 0.85860(18) 0.0910(16) Uiso 1 1 d . . .
O30W O 0.9001(2) 0.9314(2) 1.05899(16) 0.0774(13) Uiso 1 1 d . . .
O31W O -0.2626(4) -0.0138(4) 0.8226(3) 0.068(2) Uiso 0.50 1 d P . .
O32W O 0.7827(9) 0.8123(9) 0.8892(6) 0.174(7) Uiso 0.50 1 d P . .
O33W O 0.7065(7) 0.7666(7) 0.8226(5) 0.134(5) Uiso 0.50 1 d P . .
O34W O -0.4003(8) 0.5156(7) 0.5853(5) 0.144(5) Uiso 0.50 1 d P . .
C1Y C -0.3076(8) 0.0039(8) 0.8477(6) 0.096(5) Uiso 0.50 1 d P . .
H1YB H -0.2888 0.0358 0.8746 0.144 Uiso 0.50 1 calc PR . .
H1YC H -0.3520 -0.0225 0.8462 0.144 Uiso 0.50 1 calc PR . .
H1YD H -0.3104 0.0240 0.8248 0.144 Uiso 0.50 1 calc PR . .
C2Y C -0.2708(5) -0.0292(5) 0.8446(4) 0.043(2) Uiso 0.50 1 d P . .
H2YA H -0.2671 -0.0476 0.8687 0.052 Uiso 0.50 1 calc PR . .
H2YB H -0.2259 -0.0016 0.8470 0.052 Uiso 0.50 1 calc PR . .
O1Y O -0.2948(8) -0.0848(8) 0.8021(6) 0.159(6) Uiso 0.50 1 d P . .
H1YA H -0.2677 -0.1040 0.8028 0.238 Uiso 0.50 1 calc PR . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
_geom_angle_publ_flag
N9 Cd1 N13 153.15(19) . . ?
N9 Cd1 N1 103.83(18) . . ?
N13 Cd1 N1 100.04(18) . . ?
N9 Cd1 N3 97.03(16) . . ?
N13 Cd1 N3 102.14(16) . . ?
N1 Cd1 N3 71.34(18) . . ?
N9 Cd1 N7 71.85(17) . . ?
N13 Cd1 N7 93.19(18) . . ?
N1 Cd1 N7 97.3(2) . . ?
N3 Cd1 N7 162.18(19) . . ?
N9 Cd1 N15 88.59(17) . . ?
N13 Cd1 N15 71.75(17) . . ?
N1 Cd1 N15 161.27(16) . . ?
N3 Cd1 N15 93.53(16) . . ?
N7 Cd1 N15 99.9(2) . . ?
O1 Cd2 N17 117.22(16) . . ?
O1 Cd2 N25 130.73(16) . . ?
N17 Cd2 N25 110.62(18) . . ?
O1 Cd2 N16 87.19(15) . . ?
N17 Cd2 N16 74.14(18) . . ?
N25 Cd2 N16 117.46(17) . . ?
O1 Cd2 N27 81.92(14) . . ?
N17 Cd2 N27 106.33(18) . . ?
N25 Cd2 N27 73.98(16) . . ?
N16 Cd2 N27 167.94(15) . . ?
O1 Cd3 N31 134.03(14) . . ?
O1 Cd3 N5 121.16(15) . . ?
N31 Cd3 N5 102.35(16) . . ?
O1 Cd3 N4 89.60(14) . . ?
N31 Cd3 N4 117.89(15) . . ?
N5 Cd3 N4 74.15(16) . . ?
O1 Cd3 N33 84.81(14) . . ?
N31 Cd3 N33 74.26(15) . . ?
N5 Cd3 N33 98.33(16) . . ?
N4 Cd3 N33 166.54(17) . . ?
N19 Cd4 O1 131.31(14) . . ?
N19 Cd4 N11 111.71(18) . . ?
O1 Cd4 N11 116.30(16) . . ?
N19 Cd4 N10 111.49(18) . . ?
O1 Cd4 N10 90.31(17) . . ?
N11 Cd4 N10 72.73(17) . . ?
N19 Cd4 N21 73.42(17) . . ?
O1 Cd4 N21 81.96(16) . . ?
N11 Cd4 N21 111.61(17) . . ?
N10 Cd4 N21 172.20(17) . . ?
N29 Cd5 N23 99.38(15) . . ?
N29 Cd5 N34 160.15(15) . . ?
N23 Cd5 N34 96.81(15) . . ?
N29 Cd5 N35 94.28(16) . . ?
N23 Cd5 N35 95.95(16) . . ?
N34 Cd5 N35 72.60(16) . . ?
N29 Cd5 N22 98.94(15) . . ?
N23 Cd5 N22 71.97(16) . . ?
N34 Cd5 N22 96.94(15) . . ?
N35 Cd5 N22 163.33(15) . . ?
N29 Cd5 N28 72.96(15) . . ?
N23 Cd5 N28 164.71(16) . . ?
N34 Cd5 N28 93.68(15) . . ?
N35 Cd5 N28 97.78(16) . . ?
N22 Cd5 N28 95.78(15) . . ?
N57 Cd6 N43 99.75(16) . . ?
N57 Cd6 N37 164.68(16) . . ?
N43 Cd6 N37 92.39(16) . . ?
N57 Cd6 N39 98.09(16) . . ?
N43 Cd6 N39 158.84(17) . . ?
N37 Cd6 N39 72.20(15) . . ?
N57 Cd6 N55 71.70(14) . . ?
N43 Cd6 N55 95.01(16) . . ?
N37 Cd6 N55 98.11(15) . . ?
N39 Cd6 N55 101.34(17) . . ?
N57 Cd6 N45 92.55(15) . . ?
N43 Cd6 N45 71.15(15) . . ?
N37 Cd6 N45 100.25(16) . . ?
N39 Cd6 N45 96.82(16) . . ?
N55 Cd6 N45 157.36(16) . . ?
O2 Cd7 N59 123.59(16) . . ?
O2 Cd7 N49 126.75(16) . . ?
N59 Cd7 N49 109.37(16) . . ?
O2 Cd7 N58 88.84(15) . . ?
N59 Cd7 N58 74.46(14) . . ?
N49 Cd7 N58 111.65(14) . . ?
O2 Cd7 N51 85.45(15) . . ?
N59 Cd7 N51 106.22(14) . . ?
N49 Cd7 N51 74.39(14) . . ?
N58 Cd7 N51 173.50(15) . . ?
O2 Cd8 N41 124.90(19) . . ?
O2 Cd8 N61 119.52(18) . . ?
N41 Cd8 N61 115.58(19) . . ?
O2 Cd8 N40 89.60(16) . . ?
N41 Cd8 N40 74.47(17) . . ?
N61 Cd8 N40 106.74(17) . . ?
O2 Cd8 N63 86.07(16) . . ?
N41 Cd8 N63 109.79(17) . . ?
N61 Cd8 N63 73.72(16) . . ?
N40 Cd8 N63 175.19(17) . . ?
O2 Cd9 N67 124.76(17) . . ?
O2 Cd9 N47 125.87(16) . . ?
N67 Cd9 N47 109.34(19) . . ?
O2 Cd9 N69 86.74(17) . . ?
N67 Cd9 N69 74.72(17) . . ?
N47 Cd9 N69 110.50(16) . . ?
O2 Cd9 N46 88.33(17) . . ?
N67 Cd9 N46 105.91(17) . . ?
N47 Cd9 N46 74.79(16) . . ?
N69 Cd9 N46 174.29(17) . . ?
N53 Cd10 N64 159.56(16) . . ?
N53 Cd10 N71 94.44(16) . . ?
N64 Cd10 N71 102.66(16) . . ?
N53 Cd10 N65 95.23(15) . . ?
N64 Cd10 N65 71.86(14) . . ?
N71 Cd10 N65 96.94(17) . . ?
N53 Cd10 N70 97.29(15) . . ?
N64 Cd10 N70 98.60(15) . . ?
N71 Cd10 N70 71.97(16) . . ?
N65 Cd10 N70 163.85(17) . . ?
N53 Cd10 N52 72.07(15) . . ?
N64 Cd10 N52 94.50(15) . . ?
N71 Cd10 N52 158.05(16) . . ?
N65 Cd10 N52 101.39(16) . . ?
N70 Cd10 N52 92.18(15) . . ?
Cd2 O1 Cd4 117.38(15) . . ?
Cd2 O1 Cd3 114.73(17) . . ?
Cd4 O1 Cd3 121.87(15) . . ?
Cd7 O2 Cd8 124.6(2) . . ?
Cd7 O2 Cd9 116.15(18) . . ?
Cd8 O2 Cd9 119.14(19) . . ?
C7 N1 C1 103.8(6) . . ?
C7 N1 Cd1 116.2(4) . . ?
C1 N1 Cd1 140.0(5) . . ?
C7 N2 C6 106.2(6) . . ?
C8 N3 N4 106.9(4) . . ?
C8 N3 Cd1 117.3(4) . . ?
N4 N3 Cd1 135.4(3) . . ?
N3 N4 C10 108.3(4) . . ?
N3 N4 Cd3 136.1(3) . . ?
C10 N4 Cd3 115.4(4) . . ?
C11 N5 C12 106.1(5) . . ?
C11 N5 Cd3 113.9(4) . . ?
C12 N5 Cd3 139.9(4) . . ?
C11 N6 C17 108.0(5) . . ?
C24 N7 C18 104.1(5) . . ?
C24 N7 Cd1 112.3(5) . . ?
C18 N7 Cd1 142.8(4) . . ?
C24 N8 C23 106.9(5) . . ?
N10 N9 C25 108.0(4) . . ?
N10 N9 Cd1 134.8(4) . . ?
C25 N9 Cd1 117.2(4) . . ?
N9 N10 C27 109.8(5) . . ?
N9 N10 Cd4 136.1(3) . . ?
C27 N10 Cd4 114.1(4) . . ?
C28 N11 C29 106.4(5) . . ?
C28 N11 Cd4 115.0(4) . . ?
C29 N11 Cd4 138.2(4) . . ?
C28 N12 C34 106.6(6) . . ?
C41 N13 C35 105.4(5) . . ?
C41 N13 Cd1 116.3(4) . . ?
C35 N13 Cd1 138.2(5) . . ?
C41 N14 C40 104.5(6) . . ?
N16 N15 C42 108.4(5) . . ?
N16 N15 Cd1 138.3(4) . . ?
C42 N15 Cd1 113.3(4) . . ?
N15 N16 C44 108.1(4) . . ?
N15 N16 Cd2 139.4(4) . . ?
C44 N16 Cd2 112.3(3) . . ?
C45 N17 C46 106.8(6) . . ?
C45 N17 Cd2 113.6(4) . . ?
C46 N17 Cd2 139.6(4) . . ?
C45 N18 C51 108.0(6) . . ?
C58 N19 C52 106.1(5) . . ?
C58 N19 Cd4 115.8(4) . . ?
C52 N19 Cd4 138.1(4) . . ?
C58 N20 C57 108.4(5) . . ?
N22 N21 C59 109.4(4) . . ?
N22 N21 Cd4 135.6(3) . . ?
C59 N21 Cd4 111.9(3) . . ?
N21 N22 C61 108.7(4) . . ?
N21 N22 Cd5 138.6(3) . . ?
C61 N22 Cd5 112.6(4) . . ?
C62 N23 C63 105.0(4) . . ?
C62 N23 Cd5 116.0(4) . . ?
C63 N23 Cd5 138.4(4) . . ?
C62 N24 C68 107.6(5) . . ?
C75 N25 C69 106.9(5) . . ?
C75 N25 Cd2 113.3(4) . . ?
C69 N25 Cd2 139.9(4) . . ?
C75 N26 C74 109.1(5) . . ?
N28 N27 C76 107.9(4) . . ?
N28 N27 Cd2 137.5(3) . . ?
C76 N27 Cd2 113.7(4) . . ?
N27 N28 C78 108.4(4) . . ?
N27 N28 Cd5 138.6(3) . . ?
C78 N28 Cd5 112.8(4) . . ?
C79 N29 C80 106.2(4) . . ?
C79 N29 Cd5 115.0(4) . . ?
C80 N29 Cd5 138.6(3) . . ?
C79 N30 C85 106.1(5) . . ?
C92 N31 C86 106.5(5) . . ?
C92 N31 Cd3 113.6(3) . . ?
C86 N31 Cd3 139.4(4) . . ?
C92 N32 C91 107.0(5) . . ?
N34 N33 C93 108.9(4) . . ?
N34 N33 Cd3 137.5(4) . . ?
C93 N33 Cd3 113.4(3) . . ?
N33 N34 C95 108.0(4) . . ?
N33 N34 Cd5 136.2(4) . . ?
C95 N34 Cd5 115.7(3) . . ?
C96 N35 C97 106.3(5) . . ?
C96 N35 Cd5 111.9(4) . . ?
C97 N35 Cd5 141.7(4) . . ?
C96 N36 C102 106.1(6) . . ?
C109 N37 C103 107.0(5) . . ?
C109 N37 Cd6 112.6(3) . . ?
C103 N37 Cd6 140.4(4) . . ?
C109 N38 C108 106.0(5) . . ?
N40 N39 C110 108.3(5) . . ?
N40 N39 Cd6 136.9(4) . . ?
C110 N39 Cd6 114.8(4) . . ?
N39 N40 C112 108.4(4) . . ?
N39 N40 Cd8 138.8(4) . . ?
C112 N40 Cd8 112.4(3) . . ?
C113 N41 C114 108.1(5) . . ?
C113 N41 Cd8 114.1(4) . . ?
C114 N41 Cd8 137.8(4) . . ?
C113 N42 C119 109.4(5) . . ?
C126 N43 C120 104.5(5) . . ?
C126 N43 Cd6 115.2(4) . . ?
C120 N43 Cd6 139.8(4) . . ?
C126 N44 C125 106.7(5) . . ?
C127 N45 N46 107.3(4) . . ?
C127 N45 Cd6 115.4(3) . . ?
N46 N45 Cd6 137.3(4) . . ?
N45 N46 C129 109.4(4) . . ?
N45 N46 Cd9 137.6(4) . . ?
C129 N46 Cd9 113.0(3) . . ?
C130 N47 C131 105.6(5) . . ?
C130 N47 Cd9 113.2(4) . . ?
C131 N47 Cd9 141.1(4) . . ?
C130 N48 C136 108.8(6) . . ?
C143 N49 C137 106.4(5) . . ?
C143 N49 Cd7 113.6(4) . . ?
C137 N49 Cd7 139.7(3) . . ?
C143 N50 C142 107.7(5) . . ?
N52 N51 C144 107.9(4) . . ?
N52 N51 Cd7 138.9(3) . . ?
C144 N51 Cd7 112.3(3) . . ?
C146 N52 N51 109.5(4) . . ?
C146 N52 Cd10 112.3(3) . . ?
N51 N52 Cd10 138.2(3) . . ?
C147 N53 C148 104.6(4) . . ?
C147 N53 Cd10 114.2(3) . . ?
C148 N53 Cd10 141.1(4) . . ?
C147 N54 C153 108.2(4) . . ?
C160 N55 C154 105.3(5) . . ?
C160 N55 Cd6 112.9(3) . . ?
C154 N55 Cd6 141.4(4) . . ?
C159 N56 C160 109.0(5) . . ?
N58 N57 C161 105.6(4) . . ?
N58 N57 Cd6 138.8(3) . . ?
C161 N57 Cd6 115.6(3) . . ?
C163 N58 N57 109.0(4) . . ?
C163 N58 Cd7 114.4(3) . . ?
N57 N58 Cd7 136.5(3) . . ?
C164 N59 C165 105.7(4) . . ?
C164 N59 Cd7 113.6(3) . . ?
C165 N59 Cd7 140.7(3) . . ?
C164 N60 C170 107.3(4) . . ?
C177 N61 C171 105.5(5) . . ?
C177 N61 Cd8 115.0(3) . . ?
C171 N61 Cd8 139.4(4) . . ?
C177 N62 C176 108.7(5) . . ?
N64 N63 C178 109.6(4) . . ?
N64 N63 Cd8 136.8(4) . . ?
C178 N63 Cd8 113.1(3) . . ?
C180 N64 N63 106.9(4) . . ?
C180 N64 Cd10 117.2(3) . . ?
N63 N64 Cd10 135.8(4) . . ?
C181 N65 C182 103.3(5) . . ?
C181 N65 Cd10 113.8(3) . . ?
C182 N65 Cd10 142.7(4) . . ?
C187 N66 C181 107.0(5) . . ?
C194 N67 C188 106.9(5) . . ?
C194 N67 Cd9 113.8(4) . . ?
C188 N67 Cd9 139.2(5) . . ?
C194 N68 C193 108.2(6) . . ?
N70 N69 C195 108.5(4) . . ?
N70 N69 Cd9 137.6(4) . . ?
C195 N69 Cd9 113.8(3) . . ?
N69 N70 C197 107.2(4) . . ?
N69 N70 Cd10 138.1(4) . . ?
C197 N70 Cd10 114.8(3) . . ?
C198 N71 C199 105.4(5) . . ?
C198 N71 Cd10 113.4(4) . . ?
C199 N71 Cd10 137.9(4) . . ?
C198 N72 C204 107.6(5) . . ?
C6 C1 C2 121.5(6) . . ?
C6 C1 N1 108.6(6) . . ?
C2 C1 N1 129.9(7) . . ?
C3 C2 C1 119.3(7) . . ?
C2 C3 C4 118.2(7) . . ?
C5 C4 C3 122.7(7) . . ?
C4 C5 C6 118.6(7) . . ?
C1 C6 C5 119.5(7) . . ?
C1 C6 N2 107.1(5) . . ?
C5 C6 N2 133.4(7) . . ?
N2 C7 N1 114.4(6) . . ?
N2 C7 C8 125.5(6) . . ?
N1 C7 C8 120.1(6) . . ?
N3 C8 C9 110.9(5) . . ?
N3 C8 C7 115.1(5) . . ?
C9 C8 C7 133.8(5) . . ?
C8 C9 C10 105.2(5) . . ?
N4 C10 C9 108.7(5) . . ?
N4 C10 C11 115.9(5) . . ?
C9 C10 C11 135.5(5) . . ?
N6 C11 N5 111.6(5) . . ?
N6 C11 C10 127.9(5) . . ?
N5 C11 C10 120.4(5) . . ?
C13 C12 N5 129.3(6) . . ?
C13 C12 C17 123.5(5) . . ?
N5 C12 C17 107.2(5) . . ?
C12 C13 C14 115.4(6) . . ?
C15 C14 C13 122.5(7) . . ?
C14 C15 C16 124.0(7) . . ?
C15 C16 C17 114.6(7) . . ?
N6 C17 C12 107.1(5) . . ?
N6 C17 C16 133.0(6) . . ?
C12 C17 C16 119.9(6) . . ?
C19 C18 C23 117.2(6) . . ?
C19 C18 N7 130.6(6) . . ?
C23 C18 N7 112.2(5) . . ?
C18 C19 C20 122.6(7) . . ?
C19 C20 C21 117.8(7) . . ?
C22 C21 C20 121.9(7) . . ?
C21 C22 C23 116.7(6) . . ?
C18 C23 N8 104.2(5) . . ?
C18 C23 C22 123.6(5) . . ?
N8 C23 C22 132.2(5) . . ?
N7 C24 N8 112.6(6) . . ?
N7 C24 C25 122.1(6) . . ?
N8 C24 C25 125.2(5) . . ?
N9 C25 C26 109.2(5) . . ?
N9 C25 C24 115.7(5) . . ?
C26 C25 C24 135.1(5) . . ?
C25 C26 C27 103.5(5) . . ?
N10 C27 C26 109.6(5) . . ?
N10 C27 C28 117.1(5) . . ?
C26 C27 C28 133.1(5) . . ?
N11 C28 N12 112.5(6) . . ?
N11 C28 C27 120.6(5) . . ?
N12 C28 C27 126.7(6) . . ?
C34 C29 N11 109.2(6) . . ?
C34 C29 C30 119.3(6) . . ?
N11 C29 C30 131.5(6) . . ?
C31 C30 C29 118.1(7) . . ?
C30 C31 C32 120.8(8) . . ?
C31 C32 C33 121.9(7) . . ?
C34 C33 C32 115.9(7) . . ?
C29 C34 C33 123.9(7) . . ?
C29 C34 N12 105.2(5) . . ?
C33 C34 N12 130.9(7) . . ?
C40 C35 N13 109.7(6) . . ?
C40 C35 C36 120.9(6) . . ?
N13 C35 C36 129.4(7) . . ?
C37 C36 C35 117.5(9) . . ?
C36 C37 C38 121.5(9) . . ?
C37 C38 C39 121.6(7) . . ?
C40 C39 C38 116.3(9) . . ?
C35 C40 C39 122.1(8) . . ?
C35 C40 N14 105.9(5) . . ?
C39 C40 N14 131.9(8) . . ?
N13 C41 N14 114.6(5) . . ?
N13 C41 C42 122.4(5) . . ?
N14 C41 C42 123.0(6) . . ?
N15 C42 C43 109.5(5) . . ?
N15 C42 C41 116.2(6) . . ?
C43 C42 C41 134.3(6) . . ?
C44 C43 C42 103.8(6) . . ?
N16 C44 C43 110.2(5) . . ?
N16 C44 C45 116.7(5) . . ?
C43 C44 C45 133.0(6) . . ?
N18 C45 N17 110.3(6) . . ?
N18 C45 C44 126.4(6) . . ?
N17 C45 C44 123.2(6) . . ?
N17 C46 C51 108.2(6) . . ?
N17 C46 C47 128.4(7) . . ?
C51 C46 C47 123.5(7) . . ?
C48 C47 C46 115.7(7) . . ?
C49 C48 C47 120.7(7) . . ?
C48 C49 C50 123.5(9) . . ?
C49 C50 C51 114.8(8) . . ?
N18 C51 C46 106.7(6) . . ?
N18 C51 C50 131.5(7) . . ?
C46 C51 C50 121.8(7) . . ?
N19 C52 C53 131.6(6) . . ?
N19 C52 C57 108.1(6) . . ?
C53 C52 C57 120.3(6) . . ?
C52 C53 C54 117.1(7) . . ?
C55 C54 C53 122.2(8) . . ?
C54 C55 C56 122.0(8) . . ?
C57 C56 C55 117.4(8) . . ?
C56 C57 N20 134.3(7) . . ?
C56 C57 C52 120.8(7) . . ?
N20 C57 C52 104.9(5) . . ?
N19 C58 N20 112.5(5) . . ?
N19 C58 C59 120.5(5) . . ?
N20 C58 C59 127.0(6) . . ?
N21 C59 C60 109.2(5) . . ?
N21 C59 C58 116.7(5) . . ?
C60 C59 C58 134.1(5) . . ?
C59 C60 C61 103.7(5) . . ?
N22 C61 C60 109.0(5) . . ?
N22 C61 C62 119.7(5) . . ?
C60 C61 C62 131.2(5) . . ?
N23 C62 N24 113.1(5) . . ?
N23 C62 C61 119.5(5) . . ?
N24 C62 C61 127.4(5) . . ?
N23 C63 C64 131.3(5) . . ?
N23 C63 C68 109.2(5) . . ?
C64 C63 C68 119.5(6) . . ?
C63 C64 C65 119.0(5) . . ?
C64 C65 C66 119.6(6) . . ?
C67 C66 C65 121.6(6) . . ?
C66 C67 C68 118.0(6) . . ?
N24 C68 C67 132.6(5) . . ?
N24 C68 C63 105.1(5) . . ?
C67 C68 C63 122.3(6) . . ?
C74 C69 C70 120.1(6) . . ?
C74 C69 N25 110.1(5) . . ?
C70 C69 N25 129.8(6) . . ?
C69 C70 C71 116.7(6) . . ?
C72 C71 C70 120.2(7) . . ?
C73 C72 C71 123.7(8) . . ?
C72 C73 C74 115.3(7) . . ?
C73 C74 C69 123.9(6) . . ?
C73 C74 N26 131.1(6) . . ?
C69 C74 N26 104.9(5) . . ?
N25 C75 N26 109.1(5) . . ?
N25 C75 C76 123.3(5) . . ?
N26 C75 C76 127.6(5) . . ?
N27 C76 C77 111.3(5) . . ?
N27 C76 C75 115.6(5) . . ?
C77 C76 C75 132.8(5) . . ?
C76 C77 C78 102.7(5) . . ?
N28 C78 C77 109.6(5) . . ?
N28 C78 C79 117.2(5) . . ?
C77 C78 C79 132.9(5) . . ?
N29 C79 N30 113.2(5) . . ?
N29 C79 C78 121.4(5) . . ?
N30 C79 C78 125.3(5) . . ?
C81 C80 C85 122.0(6) . . ?
C81 C80 N29 131.0(5) . . ?
C85 C80 N29 106.8(5) . . ?
C80 C81 C82 117.3(6) . . ?
C81 C82 C83 121.3(7) . . ?
C84 C83 C82 123.5(7) . . ?
C83 C84 C85 115.2(6) . . ?
N30 C85 C80 107.6(5) . . ?
N30 C85 C84 131.8(6) . . ?
C80 C85 C84 120.5(6) . . ?
N31 C86 C87 132.2(6) . . ?
N31 C86 C91 108.8(5) . . ?
C87 C86 C91 119.1(5) . . ?
C88 C87 C86 120.2(6) . . ?
C87 C88 C89 121.3(7) . . ?
C88 C89 C90 121.4(6) . . ?
C91 C90 C89 114.9(7) . . ?
C90 C91 N32 131.7(6) . . ?
C90 C91 C86 123.0(6) . . ?
N32 C91 C86 105.2(5) . . ?
N31 C92 N32 112.5(5) . . ?
N31 C92 C93 122.3(5) . . ?
N32 C92 C93 125.3(5) . . ?
N33 C93 C94 109.4(5) . . ?
N33 C93 C92 116.2(5) . . ?
C94 C93 C92 134.3(6) . . ?
C95 C94 C93 102.9(5) . . ?
N34 C95 C94 110.7(5) . . ?
N34 C95 C96 115.9(5) . . ?
C94 C95 C96 133.4(6) . . ?
N35 C96 N36 112.8(5) . . ?
N35 C96 C95 123.8(5) . . ?
N36 C96 C95 123.3(6) . . ?
N35 C97 C98 129.6(6) . . ?
N35 C97 C102 109.0(5) . . ?
C98 C97 C102 121.3(6) . . ?
C97 C98 C99 117.0(7) . . ?
C98 C99 C100 120.9(7) . . ?
C101 C100 C99 123.7(8) . . ?
C100 C101 C102 113.6(8) . . ?
N36 C102 C97 105.7(5) . . ?
N36 C102 C101 131.0(7) . . ?
C97 C102 C101 123.3(7) . . ?
N37 C103 C104 132.7(6) . . ?
N37 C103 C108 108.1(5) . . ?
C104 C103 C108 119.3(5) . . ?
C105 C104 C103 117.2(6) . . ?
C106 C105 C104 123.6(7) . . ?
C105 C106 C107 122.5(7) . . ?
C106 C107 C108 114.0(7) . . ?
N38 C108 C103 107.2(5) . . ?
N38 C108 C107 129.5(7) . . ?
C103 C108 C107 123.3(6) . . ?
N37 C109 N38 111.7(5) . . ?
N37 C109 C110 123.9(5) . . ?
N38 C109 C110 124.2(6) . . ?
N39 C110 C111 109.2(5) . . ?
N39 C110 C109 116.5(5) . . ?
C111 C110 C109 134.1(6) . . ?
C112 C111 C110 104.7(6) . . ?
C111 C112 N40 109.4(5) . . ?
C111 C112 C113 133.5(6) . . ?
N40 C112 C113 117.0(5) . . ?
N41 C113 N42 110.4(5) . . ?
N41 C113 C112 121.9(5) . . ?
N42 C113 C112 127.7(5) . . ?
C115 C114 C119 121.5(6) . . ?
C115 C114 N41 132.1(6) . . ?
C119 C114 N41 106.3(5) . . ?
C116 C115 C114 117.8(7) . . ?
C115 C116 C117 120.5(6) . . ?
C116 C117 C118 126.6(7) . . ?
C117 C118 C119 112.4(7) . . ?
N42 C119 C114 105.7(6) . . ?
N42 C119 C118 133.1(6) . . ?
C114 C119 C118 121.1(6) . . ?
N43 C120 C125 108.7(5) . . ?
N43 C120 C121 130.9(5) . . ?
C125 C120 C121 120.4(5) . . ?
C122 C121 C120 116.7(6) . . ?
C121 C122 C123 124.8(6) . . ?
C122 C123 C124 120.1(5) . . ?
C125 C124 C123 117.1(6) . . ?
N44 C125 C124 133.1(6) . . ?
N44 C125 C120 105.9(5) . . ?
C124 C125 C120 121.0(6) . . ?
N43 C126 N44 114.1(5) . . ?
N43 C126 C127 121.2(5) . . ?
N44 C126 C127 124.7(5) . . ?
N45 C127 C128 111.1(5) . . ?
N45 C127 C126 117.0(5) . . ?
C128 C127 C126 131.9(6) . . ?
C127 C128 C129 104.3(5) . . ?
N46 C129 C128 107.9(5) . . ?
N46 C129 C130 117.3(5) . . ?
C128 C129 C130 134.8(6) . . ?
N47 C130 N48 111.5(5) . . ?
N47 C130 C129 121.7(6) . . ?
N48 C130 C129 126.8(6) . . ?
N47 C131 C136 110.1(5) . . ?
N47 C131 C132 129.7(7) . . ?
C136 C131 C132 120.1(6) . . ?
C133 C132 C131 116.2(8) . . ?
C134 C133 C132 122.4(7) . . ?
C133 C134 C135 122.7(8) . . ?
C136 C135 C134 117.1(9) . . ?
C135 C136 N48 134.6(8) . . ?
C135 C136 C131 121.6(7) . . ?
N48 C136 C131 103.8(6) . . ?
C142 C137 C138 120.6(6) . . ?
C142 C137 N49 108.6(5) . . ?
C138 C137 N49 130.7(6) . . ?
C137 C138 C139 118.4(6) . . ?
C138 C139 C140 119.9(7) . . ?
C139 C140 C141 122.6(8) . . ?
C142 C141 C140 114.2(7) . . ?
C137 C142 N50 105.5(5) . . ?
C137 C142 C141 123.9(6) . . ?
N50 C142 C141 130.3(6) . . ?
N49 C143 N50 111.7(5) . . ?
N49 C143 C144 122.3(5) . . ?
N50 C143 C144 126.0(5) . . ?
N51 C144 C145 109.2(5) . . ?
N51 C144 C143 116.9(4) . . ?
C145 C144 C143 133.8(5) . . ?
C144 C145 C146 103.7(5) . . ?
N52 C146 C145 109.6(4) . . ?
N52 C146 C147 119.7(5) . . ?
C145 C146 C147 130.7(5) . . ?
N53 C147 N54 112.2(4) . . ?
N53 C147 C146 121.8(4) . . ?
N54 C147 C146 126.1(5) . . ?
C153 C148 N53 110.6(5) . . ?
C153 C148 C149 119.4(5) . . ?
N53 C148 C149 129.9(5) . . ?
C150 C149 C148 117.1(6) . . ?
C149 C150 C151 121.8(6) . . ?
C152 C151 C150 121.2(5) . . ?
C151 C152 C153 118.6(6) . . ?
C152 C153 C148 121.9(5) . . ?
C152 C153 N54 133.8(5) . . ?
C148 C153 N54 104.3(4) . . ?
C159 C154 C155 119.6(5) . . ?
C159 C154 N55 109.8(5) . . ?
C155 C154 N55 130.6(6) . . ?
C156 C155 C154 119.1(7) . . ?
C157 C156 C155 121.6(7) . . ?
C156 C157 C158 123.8(7) . . ?
C159 C158 C157 112.3(7) . . ?
N56 C159 C154 105.3(5) . . ?
N56 C159 C158 131.2(6) . . ?
C154 C159 C158 123.5(6) . . ?
N55 C160 N56 110.6(4) . . ?
N55 C160 C161 123.5(5) . . ?
N56 C160 C161 125.9(5) . . ?
N57 C161 C162 111.4(4) . . ?
N57 C161 C160 116.2(5) . . ?
C162 C161 C160 132.4(5) . . ?
C161 C162 C163 103.3(5) . . ?
N58 C163 C162 110.7(4) . . ?
N58 C163 C164 116.5(4) . . ?
C162 C163 C164 132.8(5) . . ?
N59 C164 N60 111.6(4) . . ?
N59 C164 C163 121.1(5) . . ?
N60 C164 C163 127.3(5) . . ?
C170 C165 N59 108.8(4) . . ?
C170 C165 C166 121.7(5) . . ?
N59 C165 C166 129.4(5) . . ?
C167 C166 C165 117.0(6) . . ?
C166 C167 C168 119.0(5) . . ?
C169 C168 C167 126.5(7) . . ?
C168 C169 C170 114.3(7) . . ?
N60 C170 C165 106.6(5) . . ?
N60 C170 C169 132.0(6) . . ?
C165 C170 C169 121.5(5) . . ?
C176 C171 C172 122.7(6) . . ?
C176 C171 N61 109.9(5) . . ?
C172 C171 N61 127.3(7) . . ?
C171 C172 C173 114.8(7) . . ?
C174 C173 C172 120.7(6) . . ?
C175 C174 C173 121.2(7) . . ?
C174 C175 C176 121.3(8) . . ?
C175 C176 C171 119.3(6) . . ?
C175 C176 N62 136.7(7) . . ?
C171 C176 N62 104.0(5) . . ?
N61 C177 N62 111.9(4) . . ?
N61 C177 C178 120.8(5) . . ?
N62 C177 C178 127.3(5) . . ?
N63 C178 C179 108.0(5) . . ?
N63 C178 C177 117.1(5) . . ?
C179 C178 C177 134.9(6) . . ?
C180 C179 C178 103.8(5) . . ?
N64 C180 C179 111.6(4) . . ?
N64 C180 C181 116.4(5) . . ?
C179 C180 C181 132.0(5) . . ?
N65 C181 N66 113.2(4) . . ?
N65 C181 C180 120.5(5) . . ?
N66 C181 C180 126.2(5) . . ?
N65 C182 C187 110.7(5) . . ?
N65 C182 C183 129.9(6) . . ?
C187 C182 C183 119.4(5) . . ?
C184 C183 C182 117.0(6) . . ?
C185 C184 C183 122.1(6) . . ?
C184 C185 C186 122.2(6) . . ?
C185 C186 C187 116.1(7) . . ?
N66 C187 C182 105.7(5) . . ?
N66 C187 C186 131.1(6) . . ?
C182 C187 C186 123.2(5) . . ?
N67 C188 C189 132.7(7) . . ?
N67 C188 C193 109.2(6) . . ?
C189 C188 C193 118.1(6) . . ?
C190 C189 C188 119.6(8) . . ?
C191 C190 C189 119.9(8) . . ?
C190 C191 C192 123.8(9) . . ?
C193 C192 C191 116.9(9) . . ?
C192 C193 N68 134.9(8) . . ?
C192 C193 C188 121.5(7) . . ?
N68 C193 C188 103.6(6) . . ?
N67 C194 N68 112.1(5) . . ?
N67 C194 C195 122.0(6) . . ?
N68 C194 C195 125.8(6) . . ?
N69 C195 C196 109.4(5) . . ?
N69 C195 C194 115.6(5) . . ?
C196 C195 C194 135.0(6) . . ?
C195 C196 C197 104.4(5) . . ?
N70 C197 C196 110.5(5) . . ?
N70 C197 C198 117.5(5) . . ?
C196 C197 C198 131.9(5) . . ?
N72 C198 N71 113.0(5) . . ?
N72 C198 C197 125.7(5) . . ?
N71 C198 C197 121.1(5) . . ?
C200 C199 N71 131.2(6) . . ?
C200 C199 C204 120.7(6) . . ?
N71 C199 C204 107.9(5) . . ?
C199 C200 C201 116.5(7) . . ?
C202 C201 C200 122.8(6) . . ?
C203 C202 C201 121.4(6) . . ?
C202 C203 C204 117.9(7) . . ?
N72 C204 C203 133.4(7) . . ?
N72 C204 C199 106.0(5) . . ?
C203 C204 C199 120.6(6) . . ?
O4 Cl1 O5 113.6(4) . . ?
O4 Cl1 O6 108.7(5) . . ?
O5 Cl1 O6 108.4(5) . . ?
O4 Cl1 O3 110.7(4) . . ?
O5 Cl1 O3 109.9(4) . . ?
O6 Cl1 O3 105.1(4) . . ?
O6 Cl1' O3 150.6(7) . . ?
O6 Cl1' O4 102.3(6) . . ?
O3 Cl1' O4 103.7(5) . . ?
O6 Cl1' O5 98.3(5) . . ?
O3 Cl1' O5 99.1(4) . . ?
O4 Cl1' O5 80.8(4) . . ?
Cl1' O3 Cl1 23.3(2) . . ?
Cl1 O4 Cl1' 17.85(18) . . ?
Cl1 O5 Cl1' 15.0(2) . . ?
Cl1' O6 Cl1 23.1(3) . . ?
O1W Cl2 O7 129.4(13) . . ?
O1W Cl2 O10 70.4(14) . . ?
O7 Cl2 O10 111.6(6) . . ?
O1W Cl2 O9 41.4(14) . . ?
O7 Cl2 O9 110.9(6) . . ?
O10 Cl2 O9 111.8(6) . . ?
O1W Cl2 O8 120.4(14) . . ?
O7 Cl2 O8 107.2(6) . . ?
O10 Cl2 O8 107.9(6) . . ?
O9 Cl2 O8 107.2(7) . . ?
O1W O9 Cl2 38.1(12) . . ?
O1W O10 Cl2 37.0(8) . . ?
O12 Cl3 O14 121.2(7) . . ?
O12 Cl3 O13 109.4(7) . . ?
O14 Cl3 O13 113.1(6) . . ?
O12 Cl3 O11 101.2(7) . . ?
O14 Cl3 O11 105.6(7) . . ?
O13 Cl3 O11 104.2(7) . . ?
O1A C3A N1A 126.7(7) . . ?
C3A N1A C2A 124.1(7) . . ?
C3A N1A C1A 120.9(6) . . ?
C2A N1A C1A 115.0(6) . . ?
O1B C3B N1B 121.8(9) . . ?
C3B N1B C2B 123.7(8) . . ?
C3B N1B C1B 124.1(8) . . ?
C2B N1B C1B 112.1(8) . . ?
O1C C3C N1C 116.5(9) . . ?
C3C N1C C1C 125.1(8) . . ?
C3C N1C C2C 116.6(6) . . ?
C1C N1C C2C 118.2(7) . . ?
O1D C3D N1D 122.6(11) . . ?
C3D N1D C2D 121.2(9) . . ?
C3D N1D C1D 121.8(9) . . ?
C2D N1D C1D 117.0(9) . . ?
O1E C3E N1E 114.7(9) . . ?
C3E N1E C2E 115.7(7) . . ?
C3E N1E C1E 126.3(7) . . ?
C2E N1E C1E 118.0(6) . . ?
O1F C3F N1F 115.5(10) . . ?
C3F N1F C2F 124.9(9) . . ?
C3F N1F C1F 125.6(10) . . ?
C2F N1F C1F 109.5(10) . . ?
O1G C3G N1G 129.6(11) . . ?
C3G N1G C2G 121.7(10) . . ?
C3G N1G C1G 118.3(11) . . ?
C2G N1G C1G 120.0(11) . . ?
O1H C3H N1H 128.7(14) . . ?
C3H N1H C1H 113.2(11) . . ?
C3H N1H C2H 124.0(10) . . ?
C1H N1H C2H 122.7(10) . . ?
O1I C3I N1I 130.6(13) . . ?
C3I N1I C1I 115.2(10) . . ?
C3I N1I C2I 122.8(10) . . ?
C1I N1I C2I 122.0(11) . . ?
O1J C3J N1J 127.7(12) . . ?
C3J N1J C1J 112.0(12) . . ?
C3J N1J C2J 121.1(15) . . ?
C1J N1J C2J 126.9(17) . . ?
O1K C3K N1K 123.9(17) . . ?
C3K N1K C1K 123.5(13) . . ?
C3K N1K C2K 124.1(16) . . ?
C1K N1K C2K 112.4(17) . . ?
O1L C3L N1L 133.3(15) . . ?
C3L N1L C1L 119.4(11) . . ?
C3L N1L C2L 128.1(12) . . ?
C1L N1L C2L 112.5(12) . . ?
O1M C3M N1M 115.7(14) . . ?
C3M N1M C2M 129.8(14) . . ?
C3M N1M C1M 127.2(14) . . ?
C2M N1M C1M 102.9(14) . . ?
C3N N1N C1N 123.4(9) . . ?
C3N N1N C2N 117.1(11) . . ?
C1N N1N C2N 119.4(11) . . ?
O1N C3N N1N 121.9(12) . . ?
O1O C3O N1O 117.6(11) . . ?
C3O N1O C2O 121.8(11) . . ?
C3O N1O C1O 116.8(11) . . ?
C2O N1O C1O 121.3(13) . . ?
Cl2 O1W O9 101(2) . . ?
Cl2 O1W O10 72.6(15) . . ?
O9 O1W O10 173(2) . . ?
C1Y C2Y O1Y 116.2(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N9 2.271(4) . ?
Cd1 N13 2.297(4) . ?
Cd1 N1 2.323(6) . ?
Cd1 N3 2.329(5) . ?
Cd1 N7 2.385(6) . ?
Cd1 N15 2.397(5) . ?
Cd2 O1 2.198(4) . ?
Cd2 N17 2.233(6) . ?
Cd2 N25 2.235(5) . ?
Cd2 N16 2.336(4) . ?
Cd2 N27 2.353(4) . ?
Cd3 O1 2.243(3) . ?
Cd3 N31 2.253(5) . ?
Cd3 N5 2.257(4) . ?
Cd3 N4 2.267(4) . ?
Cd3 N33 2.310(4) . ?
Cd4 N19 2.208(5) . ?
Cd4 O1 2.227(4) . ?
Cd4 N11 2.264(5) . ?
Cd4 N10 2.307(5) . ?
Cd4 N21 2.333(5) . ?
Cd5 N29 2.286(4) . ?
Cd5 N23 2.314(4) . ?
Cd5 N34 2.319(5) . ?
Cd5 N35 2.365(5) . ?
Cd5 N22 2.384(4) . ?
Cd5 N28 2.389(4) . ?
Cd6 N57 2.340(4) . ?
Cd6 N43 2.340(5) . ?
Cd6 N37 2.350(4) . ?
Cd6 N39 2.371(5) . ?
Cd6 N55 2.375(5) . ?
Cd6 N45 2.384(4) . ?
Cd7 O2 2.188(4) . ?
Cd7 N59 2.244(5) . ?
Cd7 N49 2.251(4) . ?
Cd7 N58 2.283(4) . ?
Cd7 N51 2.312(4) . ?
Cd8 O2 2.200(4) . ?
Cd8 N41 2.219(5) . ?
Cd8 N61 2.222(5) . ?
Cd8 N40 2.290(4) . ?
Cd8 N63 2.304(4) . ?
Cd9 O2 2.210(5) . ?
Cd9 N67 2.233(5) . ?
Cd9 N47 2.239(5) . ?
Cd9 N69 2.272(5) . ?
Cd9 N46 2.294(5) . ?
Cd10 N53 2.323(4) . ?
Cd10 N64 2.324(4) . ?
Cd10 N71 2.347(5) . ?
Cd10 N65 2.349(5) . ?
Cd10 N70 2.368(4) . ?
Cd10 N52 2.417(5) . ?
N1 C7 1.316(9) . ?
N1 C1 1.409(8) . ?
N2 C7 1.307(8) . ?
N2 C6 1.386(9) . ?
N3 C8 1.352(7) . ?
N3 N4 1.354(6) . ?
N4 C10 1.370(7) . ?
N5 C11 1.359(7) . ?
N5 C12 1.395(7) . ?
N6 C11 1.314(7) . ?
N6 C17 1.385(8) . ?
N7 C24 1.297(7) . ?
N7 C18 1.379(8) . ?
N8 C24 1.372(9) . ?
N8 C23 1.379(8) . ?
N9 N10 1.328(7) . ?
N9 C25 1.368(7) . ?
N10 C27 1.330(6) . ?
N11 C28 1.290(8) . ?
N11 C29 1.364(7) . ?
N12 C28 1.326(7) . ?
N12 C34 1.387(9) . ?
N13 C41 1.279(9) . ?
N13 C35 1.388(7) . ?
N14 C41 1.358(8) . ?
N14 C40 1.409(9) . ?
N15 N16 1.326(6) . ?
N15 C42 1.360(8) . ?
N16 C44 1.369(8) . ?
N17 C45 1.335(8) . ?
N17 C46 1.356(9) . ?
N18 C45 1.325(9) . ?
N18 C51 1.356(9) . ?
N19 C58 1.319(8) . ?
N19 C52 1.386(8) . ?
N20 C58 1.352(7) . ?
N20 C57 1.362(9) . ?
N21 N22 1.339(6) . ?
N21 C59 1.346(7) . ?
N22 C61 1.349(7) . ?
N23 C62 1.321(6) . ?
N23 C63 1.375(8) . ?
N24 C62 1.340(7) . ?
N24 C68 1.364(8) . ?
N25 C75 1.348(7) . ?
N25 C69 1.385(8) . ?
N26 C75 1.368(7) . ?
N26 C74 1.394(8) . ?
N27 N28 1.304(6) . ?
N27 C76 1.338(6) . ?
N28 C78 1.358(6) . ?
N29 C79 1.332(7) . ?
N29 C80 1.418(8) . ?
N30 C79 1.351(7) . ?
N30 C85 1.398(8) . ?
N31 C92 1.317(7) . ?
N31 C86 1.375(7) . ?
N32 C92 1.350(8) . ?
N32 C91 1.390(7) . ?
N33 N34 1.320(6) . ?
N33 C93 1.357(7) . ?
N34 C95 1.356(7) . ?
N35 C96 1.306(8) . ?
N35 C97 1.367(7) . ?
N36 C96 1.357(8) . ?
N36 C102 1.383(8) . ?
N37 C109 1.331(8) . ?
N37 C103 1.372(7) . ?
N38 C109 1.362(8) . ?
N38 C108 1.385(8) . ?
N39 N40 1.333(6) . ?
N39 C110 1.358(7) . ?
N40 C112 1.374(8) . ?
N41 C113 1.325(7) . ?
N41 C114 1.420(8) . ?
N42 C113 1.342(8) . ?
N42 C119 1.391(8) . ?
N43 C126 1.300(7) . ?
N43 C120 1.396(7) . ?
N44 C126 1.348(8) . ?
N44 C125 1.359(7) . ?
N45 C127 1.317(7) . ?
N45 N46 1.327(6) . ?
N46 C129 1.344(8) . ?
N47 C130 1.326(8) . ?
N47 C131 1.382(7) . ?
N48 C130 1.344(8) . ?
N48 C136 1.386(8) . ?
N49 C143 1.299(6) . ?
N49 C137 1.391(7) . ?
N50 C143 1.330(8) . ?
N50 C142 1.388(8) . ?
N51 N52 1.333(6) . ?
N51 C144 1.356(7) . ?
N52 C146 1.321(6) . ?
N53 C147 1.327(7) . ?
N53 C148 1.389(6) . ?
N54 C147 1.341(6) . ?
N54 C153 1.389(7) . ?
N55 C160 1.309(7) . ?
N55 C154 1.393(6) . ?
N56 C159 1.348(7) . ?
N56 C160 1.356(7) . ?
N57 N58 1.360(5) . ?
N57 C161 1.374(7) . ?
N58 C163 1.345(7) . ?
N59 C164 1.336(6) . ?
N59 C165 1.390(6) . ?
N60 C164 1.349(7) . ?
N60 C170 1.379(6) . ?
N61 C177 1.315(7) . ?
N61 C171 1.414(7) . ?
N62 C177 1.340(8) . ?
N62 C176 1.409(7) . ?
N63 N64 1.334(5) . ?
N63 C178 1.343(8) . ?
N64 C180 1.324(7) . ?
N65 C181 1.330(7) . ?
N65 C182 1.357(6) . ?
N66 C187 1.340(7) . ?
N66 C181 1.340(7) . ?
N67 C194 1.306(8) . ?
N67 C188 1.339(7) . ?
N68 C194 1.348(8) . ?
N68 C193 1.363(8) . ?
N69 N70 1.341(6) . ?
N69 C195 1.364(7) . ?
N70 C197 1.352(7) . ?
N71 C198 1.343(7) . ?
N71 C199 1.393(7) . ?
N72 C198 1.319(8) . ?
N72 C204 1.386(7) . ?
C1 C6 1.349(10) . ?
C1 C2 1.383(8) . ?
C2 C3 1.364(8) . ?
C3 C4 1.374(8) . ?
C4 C5 1.351(9) . ?
C5 C6 1.379(8) . ?
C7 C8 1.477(9) . ?
C8 C9 1.365(8) . ?
C9 C10 1.379(8) . ?
C10 C11 1.440(8) . ?
C12 C13 1.367(9) . ?
C12 C17 1.395(9) . ?
C13 C14 1.368(10) . ?
C14 C15 1.349(12) . ?
C15 C16 1.377(12) . ?
C16 C17 1.412(10) . ?
C18 C19 1.357(7) . ?
C18 C23 1.362(8) . ?
C19 C20 1.377(9) . ?
C20 C21 1.384(9) . ?
C21 C22 1.365(8) . ?
C22 C23 1.383(8) . ?
C24 C25 1.443(9) . ?
C25 C26 1.395(7) . ?
C26 C27 1.406(9) . ?
C27 C28 1.444(8) . ?
C29 C34 1.361(9) . ?
C29 C30 1.417(11) . ?
C30 C31 1.361(10) . ?
C31 C32 1.387(12) . ?
C32 C33 1.390(13) . ?
C33 C34 1.371(9) . ?
C35 C40 1.366(11) . ?
C35 C36 1.392(12) . ?
C36 C37 1.372(10) . ?
C37 C38 1.373(14) . ?
C38 C39 1.390(14) . ?
C39 C40 1.388(9) . ?
C41 C42 1.463(9) . ?
C42 C43 1.400(10) . ?
C43 C44 1.371(8) . ?
C44 C45 1.407(9) . ?
C46 C51 1.371(10) . ?
C46 C47 1.426(8) . ?
C47 C48 1.410(9) . ?
C48 C49 1.409(10) . ?
C49 C50 1.417(9) . ?
C50 C51 1.431(10) . ?
C52 C53 1.387(9) . ?
C52 C57 1.441(10) . ?
C53 C54 1.411(11) . ?
C54 C55 1.329(12) . ?
C55 C56 1.425(12) . ?
C56 C57 1.360(10) . ?
C58 C59 1.434(8) . ?
C59 C60 1.404(8) . ?
C60 C61 1.418(8) . ?
C61 C62 1.440(8) . ?
C63 C64 1.400(8) . ?
C63 C68 1.414(8) . ?
C64 C65 1.401(9) . ?
C65 C66 1.449(8) . ?
C66 C67 1.358(9) . ?
C67 C68 1.403(9) . ?
C69 C74 1.377(8) . ?
C69 C70 1.383(9) . ?
C70 C71 1.388(11) . ?
C71 C72 1.388(11) . ?
C72 C73 1.344(11) . ?
C73 C74 1.365(10) . ?
C75 C76 1.441(8) . ?
C76 C77 1.367(8) . ?
C77 C78 1.379(8) . ?
C78 C79 1.465(8) . ?
C80 C81 1.350(9) . ?
C80 C85 1.406(8) . ?
C81 C82 1.371(9) . ?
C82 C83 1.382(10) . ?
C83 C84 1.357(10) . ?
C84 C85 1.419(9) . ?
C86 C87 1.380(8) . ?
C86 C91 1.410(9) . ?
C87 C88 1.362(9) . ?
C88 C89 1.369(11) . ?
C89 C90 1.454(10) . ?
C90 C91 1.386(9) . ?
C92 C93 1.448(7) . ?
C93 C94 1.403(8) . ?
C94 C95 1.383(8) . ?
C95 C96 1.451(8) . ?
C97 C98 1.380(9) . ?
C97 C102 1.399(10) . ?
C98 C99 1.401(10) . ?
C99 C100 1.420(14) . ?
C100 C101 1.376(13) . ?
C101 C102 1.437(10) . ?
C103 C104 1.382(9) . ?
C103 C108 1.394(9) . ?
C104 C105 1.376(9) . ?
C105 C106 1.328(12) . ?
C106 C107 1.400(11) . ?
C107 C108 1.409(9) . ?
C109 C110 1.431(8) . ?
C110 C111 1.401(9) . ?
C111 C112 1.369(8) . ?
C112 C113 1.402(8) . ?
C114 C115 1.393(8) . ?
C114 C119 1.414(9) . ?
C115 C116 1.351(10) . ?
C116 C117 1.355(11) . ?
C117 C118 1.404(10) . ?
C118 C119 1.420(10) . ?
C120 C125 1.403(9) . ?
C120 C121 1.410(8) . ?
C121 C122 1.346(8) . ?
C122 C123 1.359(10) . ?
C123 C124 1.406(9) . ?
C124 C125 1.395(8) . ?
C126 C127 1.477(8) . ?
C127 C128 1.362(8) . ?
C128 C129 1.379(8) . ?
C129 C130 1.440(8) . ?
C131 C136 1.400(11) . ?
C131 C132 1.439(9) . ?
C132 C133 1.379(10) . ?
C133 C134 1.361(13) . ?
C134 C135 1.386(12) . ?
C135 C136 1.383(11) . ?
C137 C142 1.360(9) . ?
C137 C138 1.375(7) . ?
C138 C139 1.387(8) . ?
C139 C140 1.390(9) . ?
C140 C141 1.406(9) . ?
C141 C142 1.391(9) . ?
C143 C144 1.444(8) . ?
C144 C145 1.388(7) . ?
C145 C146 1.399(8) . ?
C146 C147 1.436(7) . ?
C148 C153 1.382(8) . ?
C148 C149 1.437(9) . ?
C149 C150 1.351(8) . ?
C150 C151 1.413(10) . ?
C151 C152 1.338(9) . ?
C152 C153 1.381(7) . ?
C154 C159 1.363(9) . ?
C154 C155 1.381(8) . ?
C155 C156 1.359(9) . ?
C156 C157 1.293(12) . ?
C157 C158 1.456(11) . ?
C158 C159 1.398(8) . ?
C160 C161 1.427(6) . ?
C161 C162 1.380(7) . ?
C162 C163 1.384(6) . ?
C163 C164 1.448(7) . ?
C165 C170 1.380(8) . ?
C165 C166 1.404(7) . ?
C166 C167 1.378(9) . ?
C167 C168 1.380(11) . ?
C168 C169 1.349(9) . ?
C169 C170 1.409(9) . ?
C171 C176 1.376(10) . ?
C171 C172 1.392(8) . ?
C172 C173 1.418(10) . ?
C173 C174 1.388(12) . ?
C174 C175 1.311(9) . ?
C175 C176 1.354(9) . ?
C177 C178 1.429(7) . ?
C178 C179 1.394(7) . ?
C179 C180 1.365(8) . ?
C180 C181 1.478(7) . ?
C182 C187 1.386(9) . ?
C182 C183 1.418(8) . ?
C183 C184 1.387(9) . ?
C184 C185 1.373(11) . ?
C185 C186 1.380(10) . ?
C186 C187 1.395(9) . ?
C188 C189 1.410(9) . ?
C188 C193 1.441(10) . ?
C189 C190 1.381(10) . ?
C190 C191 1.342(14) . ?
C191 C192 1.410(13) . ?
C192 C193 1.355(10) . ?
C194 C195 1.449(8) . ?
C195 C196 1.369(8) . ?
C196 C197 1.380(8) . ?
C197 C198 1.444(7) . ?
C199 C200 1.361(8) . ?
C199 C204 1.408(9) . ?
C200 C201 1.398(10) . ?
C201 C202 1.356(11) . ?
C202 C203 1.343(9) . ?
C203 C204 1.396(9) . ?
Cl1 O4 1.370(6) . ?
Cl1 O5 1.392(6) . ?
Cl1 O6 1.483(8) . ?
Cl1 O3 1.485(6) . ?
Cl1' O6 1.211(9) . ?
Cl1' O3 1.225(8) . ?
Cl1' O4 1.737(7) . ?
Cl1' O5 1.828(7) . ?
Cl2 O1W 0.90(2) . ?
Cl2 O7 1.420(8) . ?
Cl2 O10 1.428(8) . ?
Cl2 O9 1.436(9) . ?
Cl2 O8 1.460(9) . ?
O9 O1W 0.97(2) . ?
O10 O1W 1.41(2) . ?
Cl3 O12 1.419(9) . ?
Cl3 O14 1.428(9) . ?
Cl3 O13 1.440(9) . ?
Cl3 O11 1.513(10) . ?
C1A N1A 1.468(9) . ?
C2A N1A 1.453(8) . ?
C3A O1A 1.207(8) . ?
C3A N1A 1.319(8) . ?
C1B N1B 1.435(10) . ?
C2B N1B 1.433(10) . ?
C3B O1B 1.254(9) . ?
C3B N1B 1.309(9) . ?
C1C N1C 1.400(9) . ?
C2C N1C 1.455(9) . ?
C3C O1C 1.278(11) . ?
C3C N1C 1.352(10) . ?
C1D N1D 1.422(11) . ?
C2D N1D 1.417(10) . ?
C3D O1D 1.183(11) . ?
C3D N1D 1.394(11) . ?
C1E N1E 1.463(9) . ?
C2E N1E 1.431(9) . ?
C3E O1E 1.272(12) . ?
C3E N1E 1.347(8) . ?
C1F N1F 1.436(11) . ?
C2F N1F 1.398(12) . ?
C3F O1F 1.240(13) . ?
C3F N1F 1.312(11) . ?
C1G N1G 1.430(13) . ?
C2G N1G 1.410(13) . ?
C3G O1G 1.150(11) . ?
C3G N1G 1.383(11) . ?
C1H N1H 1.404(12) . ?
C2H N1H 1.460(12) . ?
C3H O1H 1.218(12) . ?
C3H N1H 1.308(12) . ?
C1I N1I 1.379(12) . ?
C2I N1I 1.394(11) . ?
C3I O1I 1.191(12) . ?
C3I N1I 1.271(13) . ?
C1J N1J 1.357(14) . ?
C2J N1J 1.404(13) . ?
C3J O1J 1.198(10) . ?
C3J N1J 1.296(13) . ?
C1K N1K 1.408(15) . ?
C2K N1K 1.424(15) . ?
C3K O1K 1.210(14) . ?
C3K N1K 1.328(14) . ?
C1L N1L 1.417(13) . ?
C2L N1L 1.444(13) . ?
C3L O1L 1.196(13) . ?
C3L N1L 1.278(13) . ?
C1M N1M 1.449(16) . ?
C2M N1M 1.431(15) . ?
C3M O1M 1.229(14) . ?
C3M N1M 1.318(14) . ?
O1N C3N 1.111(11) . ?
N1N C3N 1.357(11) . ?
N1N C1N 1.429(14) . ?
N1N C2N 1.465(13) . ?
C1O N1O 1.461(13) . ?
C2O N1O 1.412(14) . ?
C3O O1O 1.252(13) . ?
C3O N1O 1.396(14) . ?
O15W O34W 1.314(18) . ?
O16W O20W 1.410(16) . ?
O24W O26W 1.749(17) . ?
C1Y C2Y 1.25(2) . ?
C2Y O1Y 1.584(19) . ?
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
N2 H2A O18W 0.86 1.82 2.671(14) 172.4 .
N6 H6A O27W 0.86 2.01 2.868(18) 171.4 .
N8 H8A O7W 0.86 2.08 2.857(7) 149.8 .
N12 H12A O11W 0.86 1.97 2.824(9) 169.6 .
N14 H14A O1G 0.86 1.82 2.641(10) 160.0 .
N18 H18A O17W 0.86 1.97 2.830(12) 176.6 .
N24 H24A O29W 0.86 2.03 2.863(7) 162.4 1_445
N26 H26A O9W 0.86 1.89 2.748(7) 178.0 .
N30 H30A O1N 0.86 1.83 2.692(8) 174.9 .
N32 H32A O20W 0.86 1.95 2.806(13) 173.9 1_455
N36 H36A O14W 0.86 1.98 2.831(12) 170.1 2_677
N38 H38A O21W 0.86 1.97 2.806(16) 162.4 1_445
N44 H44A O1J 0.86 1.92 2.750(8) 162.0 .
N48 H48A O26W 0.86 1.96 2.824(16) 177.0 1_445
N50 H50A O23W 0.86 2.01 2.849(11) 164.0 1_445
N54 H54A O6W 0.86 1.93 2.763(7) 162.0 1_445
N56 H56A O5W 0.86 1.98 2.838(7) 171.3 1_445
N60 H60A O1A 0.86 1.89 2.731(7) 166.3 2_566
N62 H62A O34W 0.86 1.97 2.812(18) 164.6 .
N62 H62A O15W 0.86 1.98 2.792(10) 156.4 .
N66 H66A O13W 0.86 1.90 2.743(10) 165.0 1_445
N68 H68A O9 0.86 2.22 3.052(12) 163.5 2_567
N72 H72A O8W 0.86 1.94 2.781(9) 167.6 2_567
