#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106781.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_7106781
loop_
_publ_author_name
'Hailong Wang'
'Kang Qian'
'Kang Wang'
'Yongzhong Bian'
'Jianzhuang Jiang'
'Song Gao'
_publ_section_title
;
 Sandwich-type Tetrakis(phthalocyaninato) Dysprosium-cadmium
 Quadruple-decker SMM
;
_journal_name_full               Chem.Commun.
_journal_page_first              9624
_journal_paper_doi               10.1039/c1cc12509e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C263 H348 Cd Dy2 N32 O39'
_chemical_formula_weight         5019.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.755(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.5970(15)
_cell_length_b                   24.2342(8)
_cell_length_c                   31.2247(17)
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      63.8956
_cell_measurement_theta_min      2.9880
_cell_volume                     25018(2)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.1853
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            76644
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3315
_refine_ls_number_reflns         36792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2538
_refine_ls_R_factor_gt           0.1117
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1056P)²+192.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.3535
_reflns_number_gt                13692
_reflns_number_total             36792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12509e.txt
_cod_data_source_block           101123b
_cod_original_cell_volume        25018.0(19)
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7106781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.46452(3) 0.82555(4) 0.63521(4) 0.051 Uani 1 1 d . . .
Dy2 Dy 0.03709(3) 0.68247(4) 0.36451(4) 0.039 Uani 1 1 d . . .
Cd1 Cd 0.5000 0.82546(6) 0.7500 0.042 Uani 1 2 d S . .
Cd2 Cd 0.0000 0.68091(5) 0.2500 0.032 Uani 1 2 d S . .
N1 N 0.5617(4) 0.7464(5) 0.6942(5) 0.050 Uani 1 1 d . . .
N2 N 0.4926(4) 0.7470(5) 0.6942(5) 0.054 Uani 1 1 d . . .
N3 N 0.4291(4) 0.7120(5) 0.6943(5) 0.048 Uani 1 1 d . . .
N4 N 0.4313(4) 0.8120(5) 0.6956(5) 0.051 Uani 1 1 d . . .
N5 N 0.4074(4) 0.9052(5) 0.6965(5) 0.058 Uani 1 1 d . . .
N6 N 0.4746(4) 0.9048(5) 0.6930(5) 0.055 Uani 1 1 d . . .
N7 N 0.5379(4) 0.9405(5) 0.6920(5) 0.059 Uani 1 1 d . . .
N8 N 0.5359(4) 0.8408(5) 0.6925(5) 0.051 Uani 1 1 d . . .
N9 N 0.5037(4) 0.7146(5) 0.5837(5) 0.055 Uani 1 1 d . . .
N10 N 0.4414(4) 0.7444(5) 0.5909(5) 0.053 Uani 1 1 d . . .
N11 N 0.3701(4) 0.7422(5) 0.5841(5) 0.054 Uani 1 1 d . . .
N12 N 0.3949(4) 0.8371(5) 0.5908(5) 0.059 Uani 1 1 d . . .
N13 N 0.3912(4) 0.9372(5) 0.5849(6) 0.064 Uani 1 1 d . . .
N14 N 0.4573(4) 0.9060(5) 0.5892(6) 0.063 Uani 1 1 d . . .
N15 N 0.5218(4) 0.9093(5) 0.5786(6) 0.067 Uani 1 1 d . . .
N16 N 0.5036(4) 0.8144(5) 0.5891(5) 0.058 Uani 1 1 d . . .
N17 N 0.0672(3) 0.5661(5) 0.3012(4) 0.038 Uani 1 1 d . . .
N18 N 0.0677(3) 0.6651(5) 0.3018(4) 0.038 Uani 1 1 d . . .
N19 N 0.0935(3) 0.7582(5) 0.3038(4) 0.040 Uani 1 1 d . . .
N20 N 0.0261(3) 0.7593(5) 0.3058(5) 0.044 Uani 1 1 d . . .
N21 N -0.0368(4) 0.7973(5) 0.3063(4) 0.045 Uani 1 1 d . . .
N22 N -0.0356(3) 0.6982(5) 0.3106(4) 0.041 Uani 1 1 d . . .
N23 N -0.0602(4) 0.6042(5) 0.3118(4) 0.043 Uani 1 1 d . . .
N24 N 0.0054(3) 0.6044(5) 0.3062(4) 0.041 Uani 1 1 d . . .
N25 N 0.1312(3) 0.6032(5) 0.4111(4) 0.042 Uani 1 1 d . . .
N26 N 0.1074(3) 0.6978(5) 0.4070(4) 0.042 Uani 1 1 d . . .
N27 N 0.1104(4) 0.7986(5) 0.4152(5) 0.047 Uani 1 1 d . . .
N28 N 0.0451(3) 0.7635(5) 0.4097(4) 0.039 Uani 1 1 d . . .
N29 N -0.0192(4) 0.7638(5) 0.4197(5) 0.048 Uani 1 1 d . . .
N30 N 0.0014(3) 0.6684(5) 0.4145(4) 0.043 Uani 1 1 d . . .
N31 N 0.0031(4) 0.5684(5) 0.4211(4) 0.043 Uani 1 1 d . . .
N32 N 0.0623(4) 0.6031(5) 0.4095(4) 0.042 Uani 1 1 d . . .
O1 O 0.5534(4) 0.5184(4) 0.6915(5) 0.071 Uani 1 1 d . . .
O2 O 0.4834(4) 0.5011(4) 0.6903(5) 0.073 Uani 1 1 d . . .
O3 O 0.2716(3) 0.7205(5) 0.6858(5) 0.070 Uani 1 1 d . . .
O4 O 0.2617(3) 0.8233(5) 0.6906(5) 0.073 Uani 1 1 d . . .
O5 O 0.4093(4) 1.1311(5) 0.6953(6) 0.096 Uani 1 1 d . . .
O6 O 0.4774(4) 1.1510(5) 0.6897(5) 0.090 Uani 1 1 d . . .
O7 O 0.6912(3) 0.9267(4) 0.6848(4) 0.062 Uani 1 1 d . . .
O8 O 0.7021(3) 0.8235(4) 0.6867(5) 0.064 Uani 1 1 d . . .
O9 O 0.4501(3) 0.5010(4) 0.5667(4) 0.062 Uani 1 1 d . . .
O10 O 0.3787(3) 0.5125(4) 0.5653(4) 0.060 Uani 1 1 d . . .
O11 O 0.2204(3) 0.8262(4) 0.5674(4) 0.056 Uani 1 1 d . . .
O12 O 0.2341(3) 0.9293(4) 0.5719(4) 0.066 Uani 1 1 d . . .
O13 O 0.4342(4) 1.1501(5) 0.5656(6) 0.101 Uani 1 1 d . B .
O14 O 0.5005(4) 1.1366(5) 0.5554(6) 0.100 Uani 1 1 d . . .
O15 O 0.6615(3) 0.8283(5) 0.5631(5) 0.071 Uani 1 1 d . . .
O16 O 0.6524(3) 0.7244(4) 0.5685(4) 0.065 Uani 1 1 d . . .
O17 O 0.2221(3) 0.5677(4) 0.3040(4) 0.055 Uani 1 1 d . . .
O18 O 0.2369(3) 0.6707(4) 0.3073(4) 0.052 Uani 1 1 d . . .
O19 O 0.0954(4) 0.9848(4) 0.3090(5) 0.071 Uani 1 1 d . D .
O20 O 0.0260(3) 1.0056(4) 0.3088(4) 0.065 Uani 1 1 d . . .
O21 O -0.1932(3) 0.7898(4) 0.3046(4) 0.064 Uani 1 1 d . . .
O22 O -0.2029(3) 0.6869(4) 0.3119(4) 0.053 Uani 1 1 d . . .
O23 O -0.0595(4) 0.3798(5) 0.3198(5) 0.079 Uani 1 1 d . A .
O24 O 0.0084(4) 0.3576(4) 0.3130(4) 0.071 Uani 1 1 d . . .
O25 O 0.2810(3) 0.6804(4) 0.4288(4) 0.055 Uani 1 1 d . . .
O26 O 0.2721(3) 0.7845(4) 0.4359(4) 0.061 Uani 1 1 d . . .
O27 O 0.0575(3) 1.0088(4) 0.4281(4) 0.068 Uani 1 1 d . . .
O28 O -0.0093(3) 0.9908(4) 0.4364(4) 0.062 Uani 1 1 d . . .
O29 O -0.1589(3) 0.6862(4) 0.4340(4) 0.059 Uani 1 1 d . . .
O30 O -0.1455(3) 0.5827(4) 0.4410(4) 0.056 Uani 1 1 d . . .
O31 O 0.0668(3) 0.3570(4) 0.4292(4) 0.062 Uani 1 1 d . . .
O32 O 0.1346(4) 0.3802(4) 0.4171(4) 0.067 Uani 1 1 d . G .
O33 O 0.8312(6) 0.4062(9) 0.1518(8) 0.178 Uani 1 1 d . . .
H33 H 0.8423 0.3986 0.1330 0.214 Uiso 1 1 calc R . .
O34 O 0.8386(4) 0.8972(5) 0.0817(5) 0.084 Uani 1 1 d . . .
H34 H 0.8513 0.8673 0.0854 0.126 Uiso 1 1 calc R . .
O35 O 0.3064(3) 0.6713(4) 0.5825(4) 0.066 Uani 1 1 d . . .
H35C H 0.3270 0.6916 0.5903 0.080 Uiso 1 1 calc R . .
O36 O 0.5944(4) 0.0398(6) 0.7076(6) 0.109 Uani 1 1 d . . .
H36 H 0.5785 0.0128 0.7025 0.131 Uiso 1 1 calc R . .
O37 O 0.0463(3) 0.4670(5) 0.0792(4) 0.070 Uani 1 1 d . . .
H37 H 0.0361 0.4983 0.0793 0.105 Uiso 1 1 calc R . .
O38 O 0.0921(6) 0.9020(8) 0.2056(8) 0.168 Uani 1 1 d . . .
H38C H 0.0751 0.8768 0.1945 0.202 Uiso 1 1 calc R . .
O39 O 0.5866(6) 0.9809(8) 0.5796(8) 0.178 Uani 1 1 d . . .
H39 H 0.5728 0.9603 0.5898 0.214 Uiso 1 1 calc R . .
C1 C 0.5287(5) 0.7218(6) 0.6937(6) 0.050 Uani 1 1 d . . .
C2 C 0.5228(5) 0.6616(6) 0.6938(6) 0.051 Uani 1 1 d . . .
C3 C 0.5489(5) 0.6189(6) 0.6941(6) 0.058 Uani 1 1 d . . .
H3 H 0.5756 0.6253 0.6952 0.070 Uiso 1 1 calc R . .
C4 C 0.5334(5) 0.5669(7) 0.6928(7) 0.063 Uani 1 1 d . . .
C5 C 0.4940(5) 0.5560(7) 0.6912(7) 0.064 Uani 1 1 d . . .
C6 C 0.4684(5) 0.5991(6) 0.6929(6) 0.057 Uani 1 1 d . . .
H6 H 0.4423 0.5928 0.6936 0.069 Uiso 1 1 calc R . .
C7 C 0.4841(5) 0.6518(6) 0.6936(6) 0.051 Uani 1 1 d . . .
C8 C 0.4662(5) 0.7065(6) 0.6944(6) 0.050 Uani 1 1 d . . .
C9 C 0.4128(5) 0.7605(6) 0.6954(6) 0.052 Uani 1 1 d . . .
C10 C 0.3716(4) 0.7681(6) 0.6934(6) 0.050 Uani 1 1 d . . .
C11 C 0.3417(5) 0.7305(7) 0.6902(6) 0.057 Uani 1 1 d . . .
H11G H 0.3459 0.6919 0.6885 0.069 Uiso 1 1 calc R . .
C12 C 0.3049(5) 0.7518(7) 0.6894(7) 0.063 Uani 1 1 d . . .
C13 C 0.3001(5) 0.8104(7) 0.6925(7) 0.063 Uani 1 1 d . . .
C14 C 0.3295(4) 0.8464(7) 0.6932(6) 0.056 Uani 1 1 d . . .
H14 H 0.3248 0.8851 0.6922 0.067 Uiso 1 1 calc R . .
C15 C 0.3664(5) 0.8263(6) 0.6952(6) 0.053 Uani 1 1 d . . .
C16 C 0.4033(5) 0.8520(6) 0.6966(6) 0.053 Uani 1 1 d . . .
C17 C 0.4402(5) 0.9294(6) 0.6950(7) 0.060 Uani 1 1 d . . .
C18 C 0.4449(5) 0.9886(7) 0.6941(7) 0.067 Uani 1 1 d . . .
C19 C 0.4175(5) 1.0312(6) 0.6954(7) 0.072 Uani 1 1 d . . .
H19 H 0.3920 1.0233 0.6973 0.086 Uiso 1 1 calc R . .
C20 C 0.4306(5) 1.0846(7) 0.6938(8) 0.076 Uani 1 1 d . . .
C21 C 0.4695(6) 1.0967(7) 0.6926(8) 0.083 Uani 1 1 d . . .
C22 C 0.4949(5) 1.0538(7) 0.6917(7) 0.073 Uani 1 1 d . . .
H22 H 0.5207 1.0613 0.6906 0.088 Uiso 1 1 calc R . .
C23 C 0.4824(5) 1.0001(6) 0.6925(7) 0.066 Uani 1 1 d . . .
C24 C 0.5012(5) 0.9463(6) 0.6938(7) 0.062 Uani 1 1 d . . .
C25 C 0.5547(4) 0.8923(6) 0.6921(6) 0.051 Uani 1 1 d . . .
C26 C 0.5949(5) 0.8830(6) 0.6913(6) 0.056 Uani 1 1 d . . .
C27 C 0.6254(5) 0.9185(6) 0.6903(6) 0.056 Uani 1 1 d . . .
H27 H 0.6221 0.9573 0.6910 0.067 Uiso 1 1 calc R . .
C28 C 0.6601(5) 0.8970(6) 0.6882(7) 0.055 Uani 1 1 d . . .
C29 C 0.6661(5) 0.8389(7) 0.6880(7) 0.056 Uani 1 1 d . . .
C30 C 0.6358(5) 0.8041(7) 0.6914(6) 0.057 Uani 1 1 d . . .
H30 H 0.6397 0.7653 0.6936 0.068 Uiso 1 1 calc R . .
C31 C 0.6008(5) 0.8264(6) 0.6914(6) 0.051 Uani 1 1 d . . .
C32 C 0.5641(5) 0.8000(6) 0.6929(6) 0.053 Uani 1 1 d . . .
C33 C 0.4674(5) 0.7055(6) 0.5858(6) 0.055 Uani 1 1 d . . .
C34 C 0.4487(5) 0.6511(6) 0.5790(6) 0.055 Uani 1 1 d . . .
C35 C 0.4639(5) 0.6001(6) 0.5747(6) 0.057 Uani 1 1 d . . .
H35 H 0.4906 0.5961 0.5753 0.068 Uiso 1 1 calc R . .
C36 C 0.4392(5) 0.5550(7) 0.5694(7) 0.061 Uani 1 1 d . . .
C37 C 0.3999(5) 0.5623(6) 0.5693(7) 0.057 Uani 1 1 d . . .
C38 C 0.3838(5) 0.6139(6) 0.5727(6) 0.056 Uani 1 1 d . . .
H38 H 0.3568 0.6183 0.5709 0.067 Uiso 1 1 calc R . .
C39 C 0.4100(5) 0.6586(6) 0.5789(6) 0.050 Uani 1 1 d . . .
C40 C 0.4044(5) 0.7187(6) 0.5848(6) 0.053 Uani 1 1 d . . .
C41 C 0.3661(5) 0.7977(6) 0.5863(6) 0.054 Uani 1 1 d . . .
C42 C 0.3276(5) 0.8223(6) 0.5801(6) 0.054 Uani 1 1 d . . .
C43 C 0.2895(5) 0.8025(7) 0.5752(6) 0.057 Uani 1 1 d . . .
H43 H 0.2843 0.7640 0.5740 0.069 Uiso 1 1 calc R . .
C44 C 0.2592(5) 0.8404(7) 0.5719(7) 0.057 Uani 1 1 d . . .
C45 C 0.2664(5) 0.8972(7) 0.5736(7) 0.060 Uani 1 1 d . . .
C46 C 0.3039(5) 0.9166(6) 0.5780(6) 0.057 Uani 1 1 d . . .
H46 H 0.3090 0.9552 0.5794 0.068 Uiso 1 1 calc R . .
C47 C 0.3337(5) 0.8804(6) 0.5804(7) 0.057 Uani 1 1 d . . .
C48 C 0.3757(5) 0.8875(6) 0.5855(7) 0.058 Uani 1 1 d . . .
C49 C 0.4276(5) 0.9452(7) 0.5853(7) 0.066 Uani 1 1 d . . .
C50 C 0.4422(5) 0.9993(7) 0.5781(8) 0.074 Uani 1 1 d . . .
C51 C 0.4243(6) 1.0511(7) 0.5731(8) 0.082 Uani 1 1 d . . .
H51 H 0.3979 1.0555 0.5736 0.099 Uiso 1 1 calc R . .
C52 C 0.4462(6) 1.0967(8) 0.5673(9) 0.092 Uani 1 1 d . . .
C53 C 0.4824(6) 1.0868(8) 0.5616(9) 0.091 Uani 1 1 d . . .
C54 C 0.5012(6) 1.0351(7) 0.5669(8) 0.088 Uani 1 1 d . . .
H54 H 0.5276 1.0303 0.5668 0.106 Uiso 1 1 calc R . .
C55 C 0.4786(6) 0.9923(7) 0.5724(8) 0.078 Uani 1 1 d . . .
C56 C 0.4890(5) 0.9322(7) 0.5813(7) 0.071 Uani 1 1 d . . .
C57 C 0.5282(5) 0.8539(7) 0.5826(7) 0.060 Uani 1 1 d . . .
C58 C 0.5626(5) 0.8289(7) 0.5755(7) 0.062 Uani 1 1 d . . .
C59 C 0.5976(5) 0.8492(7) 0.5712(7) 0.065 Uani 1 1 d . . .
H59 H 0.6015 0.8879 0.5703 0.078 Uiso 1 1 calc R . .
C60 C 0.6259(5) 0.8145(7) 0.5682(7) 0.063 Uani 1 1 d . . .
C61 C 0.6204(5) 0.7558(7) 0.5707(7) 0.064 Uani 1 1 d . . .
C62 C 0.5859(5) 0.7350(7) 0.5756(6) 0.062 Uani 1 1 d . . .
H62 H 0.5823 0.6963 0.5773 0.075 Uiso 1 1 calc R . .
C63 C 0.5563(5) 0.7718(7) 0.5781(7) 0.059 Uani 1 1 d . . .
C64 C 0.5198(5) 0.7646(6) 0.5841(6) 0.055 Uani 1 1 d . . .
C65 C 0.0850(4) 0.6130(6) 0.3015(5) 0.040 Uani 1 1 d . . .
C66 C 0.1247(4) 0.6204(6) 0.3008(5) 0.040 Uani 1 1 d . . .
C67 C 0.1538(4) 0.5811(6) 0.3003(5) 0.043 Uani 1 1 d . . .
H67 H 0.1480 0.5427 0.2976 0.051 Uiso 1 1 calc R . .
C68 C 0.1906(5) 0.6007(6) 0.3037(6) 0.048 Uani 1 1 d . . .
C69 C 0.1994(5) 0.6573(6) 0.3054(6) 0.050 Uani 1 1 d . . .
C70 C 0.1698(4) 0.6970(6) 0.3031(5) 0.045 Uani 1 1 d . . .
H70 H 0.1747 0.7354 0.3019 0.054 Uiso 1 1 calc R . .
C71 C 0.1331(4) 0.6775(6) 0.3027(5) 0.038 Uani 1 1 d . . .
C72 C 0.0959(4) 0.7041(6) 0.3020(5) 0.039 Uani 1 1 d . . .
C73 C 0.0612(4) 0.7846(6) 0.3047(6) 0.042 Uani 1 1 d . . .
C74 C 0.0576(5) 0.8433(6) 0.3057(6) 0.047 Uani 1 1 d . . .
C75 C 0.0844(5) 0.8865(6) 0.3070(6) 0.055 Uani 1 1 d . . .
H75 H 0.1105 0.8792 0.3068 0.066 Uiso 1 1 calc R . .
C76 C 0.0718(5) 0.9380(6) 0.3086(6) 0.056 Uani 1 1 d . . .
C77 C 0.0337(5) 0.9505(6) 0.3080(6) 0.060 Uani 1 1 d . . .
C78 C 0.0062(5) 0.9088(6) 0.3077(6) 0.053 Uani 1 1 d . . .
H78 H -0.0195 0.9168 0.3089 0.063 Uiso 1 1 calc R . .
C79 C 0.0191(4) 0.8548(6) 0.3057(6) 0.045 Uani 1 1 d . . .
C80 C -0.0002(4) 0.8026(6) 0.3043(6) 0.044 Uani 1 1 d . . .
C81 C -0.0544(4) 0.7496(6) 0.3072(6) 0.041 Uani 1 1 d . . .
C82 C -0.0944(4) 0.7426(6) 0.3079(6) 0.045 Uani 1 1 d . . .
C83 C -0.1253(4) 0.7802(6) 0.3048(6) 0.050 Uani 1 1 d . . .
H83 H -0.1220 0.8187 0.3020 0.060 Uiso 1 1 calc R . .
C84 C -0.1605(5) 0.7585(6) 0.3060(6) 0.053 Uani 1 1 d . . .
C85 C -0.1665(5) 0.7008(7) 0.3105(6) 0.053 Uani 1 1 d . . .
C86 C -0.1365(4) 0.6644(6) 0.3122(6) 0.045 Uani 1 1 d . . .
H86 H -0.1400 0.6258 0.3147 0.053 Uiso 1 1 calc R . .
C87 C -0.0999(4) 0.6862(6) 0.3103(6) 0.043 Uani 1 1 d . . .
C88 C -0.0638(4) 0.6585(6) 0.3110(6) 0.042 Uani 1 1 d . . .
C89 C -0.0288(4) 0.5784(6) 0.3086(5) 0.042 Uani 1 1 d . . .
C90 C -0.0246(5) 0.5199(6) 0.3093(6) 0.045 Uani 1 1 d . . .
C91 C -0.0479(5) 0.4834(6) 0.3130(6) 0.057 Uani 1 1 d . . .
H91 H -0.0729 0.4939 0.3150 0.068 Uiso 1 1 calc R . .
C92 C -0.0378(5) 0.4247(7) 0.3143(7) 0.062 Uani 1 1 d . . .
C93 C -0.0001(5) 0.4120(7) 0.3099(6) 0.062 Uani 1 1 d . . .
C94 C 0.0251(5) 0.4530(6) 0.3061(6) 0.053 Uani 1 1 d . . .
H94 H 0.0503 0.4444 0.3038 0.064 Uiso 1 1 calc R . .
C95 C 0.0126(5) 0.5077(6) 0.3058(6) 0.047 Uani 1 1 d . . .
C96 C 0.0309(5) 0.5609(6) 0.3044(6) 0.044 Uani 1 1 d . . .
C97 C 0.1357(4) 0.6576(6) 0.4103(6) 0.042 Uani 1 1 d . . .
C98 C 0.1745(4) 0.6834(6) 0.4161(5) 0.042 Uani 1 1 d . . .
C99 C 0.2115(4) 0.6611(6) 0.4202(6) 0.047 Uani 1 1 d . . .
H99 H 0.2149 0.6223 0.4190 0.057 Uiso 1 1 calc R . .
C100 C 0.2424(5) 0.6958(6) 0.4259(6) 0.050 Uani 1 1 d . . .
C101 C 0.2384(5) 0.7530(6) 0.4289(6) 0.054 Uani 1 1 d . . .
C102 C 0.2024(5) 0.7748(6) 0.4257(6) 0.051 Uani 1 1 d . . .
H10 H 0.1996 0.8136 0.4281 0.062 Uiso 1 1 calc R . .
C103 C 0.1690(4) 0.7394(6) 0.4186(6) 0.044 Uani 1 1 d . . .
C104 C 0.1271(4) 0.7492(6) 0.4138(6) 0.042 Uani 1 1 d . . .
C105 C 0.0731(4) 0.8043(6) 0.4147(6) 0.046 Uani 1 1 d . . .
C106 C 0.0570(4) 0.8573(6) 0.4209(6) 0.047 Uani 1 1 d . . .
C107 C 0.0722(5) 0.9110(6) 0.4231(6) 0.056 Uani 1 1 d . . .
H10A H 0.0980 0.9171 0.4216 0.067 Uiso 1 1 calc R . .
C108 C 0.0492(5) 0.9543(6) 0.4274(6) 0.058 Uani 1 1 d . . .
C109 C 0.0102(5) 0.9442(6) 0.4315(7) 0.060 Uani 1 1 d . . .
C110 C -0.0038(5) 0.8899(6) 0.4294(6) 0.052 Uani 1 1 d . . .
H11 H -0.0291 0.8823 0.4319 0.063 Uiso 1 1 calc R . .
C111 C 0.0200(5) 0.8477(6) 0.4237(6) 0.050 Uani 1 1 d . . .
C112 C 0.0132(5) 0.7869(6) 0.4163(6) 0.046 Uani 1 1 d . . .
C113 C -0.0244(4) 0.7090(6) 0.4194(6) 0.044 Uani 1 1 d . . .
C114 C -0.0583(4) 0.6834(6) 0.4255(6) 0.046 Uani 1 1 d . . .
C115 C -0.0932(4) 0.7067(6) 0.4291(6) 0.048 Uani 1 1 d . . .
H11A H -0.0971 0.7455 0.4286 0.058 Uiso 1 1 calc R . .
C116 C -0.1216(5) 0.6708(7) 0.4336(6) 0.053 Uani 1 1 d . . .
C117 C -0.1154(5) 0.6133(7) 0.4363(6) 0.052 Uani 1 1 d . . .
C118 C -0.0805(4) 0.5917(6) 0.4345(6) 0.048 Uani 1 1 d . . .
H11B H -0.0758 0.5531 0.4377 0.058 Uiso 1 1 calc R . .
C119 C -0.0522(4) 0.6266(6) 0.4280(6) 0.042 Uani 1 1 d . . .
C120 C -0.0140(4) 0.6180(6) 0.4212(5) 0.041 Uani 1 1 d . . .
C121 C 0.0390(4) 0.5626(6) 0.4169(5) 0.041 Uani 1 1 d . . .
C122 C 0.0588(5) 0.5097(6) 0.4218(6) 0.046 Uani 1 1 d . . .
C123 C 0.0472(5) 0.4550(6) 0.4262(5) 0.047 Uani 1 1 d . . .
H12 H 0.0224 0.4472 0.4299 0.056 Uiso 1 1 calc R . .
C124 C 0.0731(5) 0.4128(6) 0.4250(6) 0.057 Uani 1 1 d . . .
C125 C 0.1117(5) 0.4231(6) 0.4210(6) 0.056 Uani 1 1 d . . .
C126 C 0.1219(5) 0.4768(6) 0.4171(6) 0.051 Uani 1 1 d . . .
H12A H 0.1470 0.4849 0.4143 0.061 Uiso 1 1 calc R . .
C127 C 0.0962(5) 0.5191(6) 0.4174(6) 0.047 Uani 1 1 d . . .
C128 C 0.0979(4) 0.5786(6) 0.4117(5) 0.041 Uani 1 1 d . . .
C1A C 0.5930(5) 0.5227(7) 0.6898(8) 0.078 Uani 1 1 d . . .
H1AB H 0.6114 0.5419 0.7177 0.093 Uiso 1 1 calc R . .
H1AA H 0.5918 0.5440 0.6623 0.093 Uiso 1 1 calc R . .
C2A C 0.6084(5) 0.4632(7) 0.6875(8) 0.080 Uani 1 1 d . . .
H2AB H 0.6074 0.4416 0.7140 0.096 Uiso 1 1 calc R . .
H2AA H 0.5901 0.4451 0.6589 0.096 Uiso 1 1 calc R . .
C3A C 0.6486(5) 0.4623(7) 0.6882(7) 0.078 Uani 1 1 d . . .
H3AB H 0.6671 0.4799 0.7169 0.094 Uiso 1 1 calc R . .
H3AA H 0.6498 0.4838 0.6617 0.094 Uiso 1 1 calc R . .
C4A C 0.6627(6) 0.4030(8) 0.6855(8) 0.097 Uani 1 1 d . . .
H4AB H 0.6462 0.3774 0.6954 0.146 Uiso 1 1 calc R . .
H4AC H 0.6911 0.3992 0.7058 0.146 Uiso 1 1 calc R . .
H4AA H 0.6596 0.3946 0.6537 0.146 Uiso 1 1 calc R . .
C5A C 0.4436(6) 0.4895(7) 0.6894(8) 0.078 Uani 1 1 d . A .
H5AA H 0.4227 0.5105 0.6648 0.094 Uiso 1 1 calc R . .
H5AB H 0.4414 0.4976 0.7194 0.094 Uiso 1 1 calc R . .
C6A C 0.4407(7) 0.4277(8) 0.6792(9) 0.105 Uani 1 1 d . . .
H6AA H 0.4297 0.4219 0.6454 0.126 Uiso 0.65 1 calc PR A 1
H6AB H 0.4680 0.4112 0.6918 0.126 Uiso 0.65 1 calc PR A 1
H6AC H 0.4115 0.4183 0.6659 0.126 Uiso 0.35 1 d PR A 2
H6AD H 0.4520 0.4200 0.6552 0.126 Uiso 0.35 1 d PR A 2
C7A C 0.4135(10) 0.3991(13) 0.7001(13) 0.098 Uani 0.65 1 d P A 1
H7AA H 0.3859 0.4146 0.6867 0.117 Uiso 0.65 1 calc PR A 1
H7AB H 0.4240 0.4057 0.7338 0.117 Uiso 0.65 1 calc PR A 1
C8A C 0.4119(12) 0.3368(15) 0.6908(16) 0.119 Uani 0.65 1 d P A 1
H8AB H 0.4248 0.3289 0.6686 0.179 Uiso 0.65 1 calc PR A 1
H8AA H 0.3837 0.3246 0.6781 0.179 Uiso 0.65 1 calc PR A 1
H8AC H 0.4264 0.3172 0.7196 0.179 Uiso 0.65 1 calc PR A 1
C9A C 0.2732(5) 0.6629(7) 0.6779(7) 0.070 Uani 1 1 d . . .
H9AB H 0.2954 0.6457 0.7039 0.084 Uiso 1 1 calc R . .
H9AA H 0.2782 0.6564 0.6492 0.084 Uiso 1 1 calc R . .
C10A C 0.2335(5) 0.6381(8) 0.6739(7) 0.074 Uani 1 1 d . . .
H10D H 0.2117 0.6546 0.6471 0.089 Uiso 1 1 calc R . .
H10E H 0.2280 0.6473 0.7019 0.089 Uiso 1 1 calc R . .
C11A C 0.2328(5) 0.5764(8) 0.6682(7) 0.076 Uani 1 1 d . . .
H11I H 0.2553 0.5603 0.6945 0.091 Uiso 1 1 calc R . .
H11H H 0.2378 0.5676 0.6398 0.091 Uiso 1 1 calc R . .
C12A C 0.1930(5) 0.5489(8) 0.6653(7) 0.086 Uani 1 1 d . . .
H12J H 0.1888 0.5549 0.6942 0.129 Uiso 1 1 calc R . .
H12H H 0.1944 0.5092 0.6601 0.129 Uiso 1 1 calc R . .
H12I H 0.1705 0.5651 0.6397 0.129 Uiso 1 1 calc R . .
C13A C 0.2561(5) 0.8821(8) 0.6944(7) 0.078 Uani 1 1 d . . .
H13C H 0.2525 0.8992 0.6643 0.093 Uiso 1 1 calc R . .
H13D H 0.2814 0.8973 0.7173 0.093 Uiso 1 1 calc R . .
C14A C 0.2209(6) 0.9005(10) 0.7080(9) 0.113 Uani 1 1 d . . .
H14C H 0.2219 0.8802 0.7359 0.135 Uiso 1 1 calc R . .
H14D H 0.2235 0.9404 0.7154 0.135 Uiso 1 1 calc R . .
C15A C 0.1816(7) 0.8898(11) 0.6697(9) 0.124 Uani 1 1 d . . .
H15C H 0.1780 0.8496 0.6643 0.149 Uiso 1 1 calc R . .
H15D H 0.1818 0.9072 0.6411 0.149 Uiso 1 1 calc R . .
C16A C 0.1458(6) 0.9129(12) 0.6809(9) 0.145 Uani 1 1 d . . .
H16E H 0.1464 0.8973 0.7102 0.217 Uiso 1 1 calc R . .
H16D H 0.1202 0.9028 0.6562 0.217 Uiso 1 1 calc R . .
H16F H 0.1479 0.9532 0.6835 0.217 Uiso 1 1 calc R . .
C17A C 0.3699(6) 1.1233(8) 0.6960(9) 0.094 Uani 1 1 d . B .
H17D H 0.3709 1.1098 0.7264 0.113 Uiso 1 1 calc R . .
H17C H 0.3536 1.0976 0.6715 0.113 Uiso 1 1 calc R . .
C18A C 0.3539(7) 1.1827(9) 0.6866(10) 0.118 Uani 1 1 d . . .
H18F H 0.3754 1.2091 0.7040 0.141 Uiso 0.63 1 calc PR B 1
H18E H 0.3454 1.1912 0.6533 0.141 Uiso 0.63 1 calc PR B 1
H18H H 0.3638 1.2020 0.6649 0.141 Uiso 0.37 1 d PR B 2
H18G H 0.3241 1.1807 0.6719 0.141 Uiso 0.37 1 d PR B 2
C19A C 0.3179(11) 1.1880(14) 0.7018(16) 0.114 Uani 0.63 1 d P B 1
H19F H 0.3254 1.1725 0.7332 0.137 Uiso 0.63 1 calc PR B 1
H19E H 0.2950 1.1661 0.6808 0.137 Uiso 0.63 1 calc PR B 1
C20A C 0.3042(12) 1.2478(15) 0.7020(15) 0.115 Uani 0.63 1 d P B 1
H20H H 0.3164 1.2709 0.6848 0.173 Uiso 0.63 1 calc PR B 1
H20I H 0.3129 1.2611 0.7338 0.173 Uiso 0.63 1 calc PR B 1
H20G H 0.2747 1.2498 0.6874 0.173 Uiso 0.63 1 calc PR B 1
C21A C 0.5144(6) 1.1644(7) 0.6857(8) 0.089 Uani 1 1 d . . .
H21C H 0.5161 1.1481 0.6574 0.106 Uiso 1 1 calc R . .
H21D H 0.5375 1.1511 0.7128 0.106 Uiso 1 1 calc R . .
C22A C 0.5138(6) 1.2275(8) 0.6833(9) 0.100 Uani 1 1 d . . .
H22C H 0.4875 1.2399 0.6606 0.120 Uiso 1 1 calc R . .
H22D H 0.5167 1.2427 0.7138 0.120 Uiso 1 1 calc R . .
C23A C 0.5478(7) 1.2495(8) 0.6696(9) 0.106 Uani 1 1 d . . .
H23C H 0.5433 1.2373 0.6379 0.128 Uiso 1 1 calc R . .
H23D H 0.5738 1.2339 0.6905 0.128 Uiso 1 1 calc R . .
C24A C 0.5502(8) 1.3127(8) 0.6717(10) 0.133 Uani 1 1 d . . .
H24D H 0.5230 1.3283 0.6577 0.200 Uiso 1 1 calc R . .
H24E H 0.5669 1.3257 0.6548 0.200 Uiso 1 1 calc R . .
H24F H 0.5624 1.3246 0.7039 0.200 Uiso 1 1 calc R . .
C25A C 0.6866(5) 0.9850(6) 0.6796(7) 0.066 Uani 1 1 d . . .
H25D H 0.6807 1.0008 0.7057 0.079 Uiso 1 1 calc R . .
H25C H 0.6638 0.9939 0.6506 0.079 Uiso 1 1 calc R . .
C26A C 0.7252(5) 1.0092(7) 0.6785(7) 0.068 Uani 1 1 d . . .
H26D H 0.7479 0.9979 0.7068 0.081 Uiso 1 1 calc R . .
H26C H 0.7302 0.9936 0.6518 0.081 Uiso 1 1 calc R . .
C27A C 0.7246(5) 1.0703(7) 0.6752(7) 0.069 Uani 1 1 d . . .
H27D H 0.7190 1.0860 0.7015 0.082 Uiso 1 1 calc R . .
H27C H 0.7025 1.0817 0.6464 0.082 Uiso 1 1 calc R . .
C28A C 0.7646(5) 1.0934(7) 0.6754(7) 0.068 Uani 1 1 d . . .
H28E H 0.7863 1.0842 0.7047 0.101 Uiso 1 1 calc R . .
H28F H 0.7625 1.1336 0.6718 0.101 Uiso 1 1 calc R . .
H28D H 0.7706 1.0772 0.6499 0.101 Uiso 1 1 calc R . .
C29A C 0.7092(5) 0.7643(7) 0.6877(7) 0.069 Uani 1 1 d . D .
H29E H 0.6855 0.7453 0.6651 0.082 Uiso 1 1 calc R . .
H29F H 0.7138 0.7493 0.7188 0.082 Uiso 1 1 calc R . .
C30A C 0.7465(6) 0.7555(8) 0.6756(8) 0.092 Uani 1 1 d . . .
H30E H 0.7532 0.7157 0.6781 0.110 Uiso 1 1 calc R C 1
H30F H 0.7401 0.7667 0.6432 0.110 Uiso 1 1 calc R C 1
C31A C 0.7831(12) 0.7875(18) 0.7064(18) 0.088 Uani 0.47 1 d P D 1
H31E H 0.7856 0.7837 0.7389 0.106 Uiso 0.47 1 calc PR D 1
H31F H 0.7793 0.8272 0.6982 0.106 Uiso 0.47 1 calc PR D 1
C32A C 0.8221(12) 0.7670(18) 0.7016(18) 0.086 Uani 0.47 1 d P D 1
H32H H 0.8386 0.7475 0.7297 0.128 Uiso 0.47 1 calc PR D 1
H32I H 0.8373 0.7985 0.6967 0.128 Uiso 0.47 1 calc PR D 1
H32G H 0.8153 0.7419 0.6752 0.128 Uiso 0.47 1 calc PR D 1
C33A C 0.4919(5) 0.4910(6) 0.5743(7) 0.066 Uani 1 1 d . . .
H33B H 0.5093 0.5068 0.6044 0.079 Uiso 1 1 calc R . .
H33A H 0.4989 0.5090 0.5498 0.079 Uiso 1 1 calc R . .
C34A C 0.4991(5) 0.4286(7) 0.5741(7) 0.071 Uani 1 1 d . . .
H34B H 0.5285 0.4219 0.5831 0.085 Uiso 1 1 calc R . .
H34A H 0.4905 0.4110 0.5975 0.085 Uiso 1 1 calc R . .
C35A C 0.4780(6) 0.4026(8) 0.5301(8) 0.090 Uani 1 1 d . . .
H35B H 0.4848 0.4218 0.5059 0.109 Uiso 1 1 calc R . .
H35A H 0.4485 0.4059 0.5222 0.109 Uiso 1 1 calc R . .
C36A C 0.4894(7) 0.3416(8) 0.5310(9) 0.116 Uani 1 1 d . . .
H36C H 0.5152 0.3350 0.5566 0.174 Uiso 1 1 calc R . .
H36B H 0.4920 0.3317 0.5019 0.174 Uiso 1 1 calc R . .
H36A H 0.4682 0.3189 0.5353 0.174 Uiso 1 1 calc R . .
C37A C 0.3384(5) 0.5161(6) 0.5629(7) 0.063 Uani 1 1 d . . .
H37A H 0.3213 0.5360 0.5347 0.076 Uiso 1 1 calc R . .
H37B H 0.3371 0.5358 0.5902 0.076 Uiso 1 1 calc R . .
C38A C 0.3243(5) 0.4572(6) 0.5619(7) 0.062 Uani 1 1 d . . .
H38B H 0.3421 0.4378 0.5900 0.074 Uiso 1 1 calc R . .
H38A H 0.3263 0.4381 0.5348 0.074 Uiso 1 1 calc R . .
C39A C 0.2798(5) 0.4548(6) 0.5594(7) 0.064 Uani 1 1 d . . .
H39B H 0.2779 0.4743 0.5864 0.077 Uiso 1 1 calc R . .
H39A H 0.2621 0.4743 0.5313 0.077 Uiso 1 1 calc R . .
C40A C 0.2645(5) 0.3949(6) 0.5584(7) 0.076 Uani 1 1 d . . .
H40A H 0.2641 0.3765 0.5303 0.115 Uiso 1 1 calc R . .
H40B H 0.2371 0.3954 0.5588 0.115 Uiso 1 1 calc R . .
H40C H 0.2825 0.3750 0.5855 0.115 Uiso 1 1 calc R . .
C41A C 0.2095(5) 0.7689(7) 0.5591(7) 0.064 Uani 1 1 d . . .
H41B H 0.2238 0.7467 0.5871 0.077 Uiso 1 1 calc R . .
H41A H 0.2168 0.7546 0.5335 0.077 Uiso 1 1 calc R . .
C42A C 0.1641(5) 0.7661(6) 0.5467(7) 0.065 Uani 1 1 d . . .
H42B H 0.1577 0.7814 0.5725 0.077 Uiso 1 1 calc R . .
H42A H 0.1508 0.7897 0.5194 0.077 Uiso 1 1 calc R . .
C43A C 0.1471(5) 0.7099(7) 0.5365(7) 0.068 Uani 1 1 d . . .
H43B H 0.1608 0.6863 0.5638 0.081 Uiso 1 1 calc R . .
H43A H 0.1536 0.6947 0.5106 0.081 Uiso 1 1 calc R . .
C44A C 0.1022(5) 0.7055(8) 0.5244(7) 0.080 Uani 1 1 d . . .
H44C H 0.0933 0.7348 0.5400 0.120 Uiso 1 1 calc R . .
H44B H 0.0958 0.6695 0.5342 0.120 Uiso 1 1 calc R . .
H44A H 0.0883 0.7093 0.4909 0.120 Uiso 1 1 calc R . .
C45A C 0.2392(5) 0.9888(7) 0.5697(8) 0.077 Uani 1 1 d . E .
H45A H 0.2430 0.9995 0.5409 0.092 Uiso 1 1 calc R . .
H45B H 0.2626 1.0020 0.5965 0.092 Uiso 1 1 calc R . .
C46A C 0.1999(7) 1.0110(9) 0.5707(9) 0.108 Uani 1 1 d . . .
H46B H 0.1970 1.0001 0.5999 0.130 Uiso 0.53 1 calc PR E 1
H46A H 0.1769 0.9954 0.5448 0.130 Uiso 0.53 1 calc PR E 1
H46D H 0.1883 0.9837 0.5858 0.130 Uiso 0.47 1 d PR E 2
H46C H 0.1798 1.0180 0.5394 0.130 Uiso 0.47 1 d PR E 2
C47A C 0.200(3) 1.075(3) 0.567(3) 0.105 Uani 0.53 1 d P E 1
H47B H 0.2237 1.0897 0.5918 0.126 Uiso 0.53 1 calc PR E 1
H47A H 0.2015 1.0850 0.5370 0.126 Uiso 0.53 1 calc PR E 1
C48A C 0.1613(18) 1.101(2) 0.570(2) 0.133 Uani 0.53 1 d P E 1
H48A H 0.1376 1.0785 0.5523 0.199 Uiso 0.53 1 calc PR E 1
H48C H 0.1580 1.1382 0.5576 0.199 Uiso 0.53 1 calc PR E 1
H48B H 0.1639 1.1019 0.6025 0.199 Uiso 0.53 1 calc PR E 1
C49A C 0.3970(6) 1.1599(8) 0.5724(9) 0.106 Uani 1 1 d . . .
H49B H 0.3950 1.1347 0.5964 0.127 Uiso 0.63 1 calc PR B 1
H49A H 0.3737 1.1525 0.5434 0.127 Uiso 0.63 1 calc PR B 1
H49D H 0.4012 1.1609 0.6055 0.127 Uiso 0.37 1 d PR B 2
H49C H 0.3758 1.1322 0.5568 0.127 Uiso 0.37 1 d PR B 2
C50A C 0.3955(11) 1.2201(13) 0.5872(15) 0.105 Uani 0.63 1 d P B 1
H50A H 0.3709 1.2261 0.5943 0.126 Uiso 0.63 1 calc PR B 1
H50B H 0.4194 1.2281 0.6153 0.126 Uiso 0.63 1 calc PR B 1
C51A C 0.3950(12) 1.2580(13) 0.5483(15) 0.109 Uani 0.63 1 d P B 1
H51A H 0.3720 1.2482 0.5198 0.131 Uiso 0.63 1 calc PR B 1
H51B H 0.4203 1.2532 0.5424 0.131 Uiso 0.63 1 calc PR B 1
C52A C 0.3911(11) 1.3183(13) 0.5606(15) 0.102 Uani 0.63 1 d P B 1
H52A H 0.3796 1.3401 0.5322 0.152 Uiso 0.63 1 calc PR B 1
H52C H 0.4178 1.3329 0.5793 0.152 Uiso 0.63 1 calc PR B 1
H52B H 0.3732 1.3207 0.5780 0.152 Uiso 0.63 1 calc PR B 1
C53A C 0.5352(6) 1.1318(8) 0.5448(9) 0.096 Uani 1 1 d . . .
H53A H 0.5293 1.1111 0.5157 0.115 Uiso 1 1 calc R . .
H53B H 0.5570 1.1127 0.5698 0.115 Uiso 1 1 calc R . .
C54A C 0.5470(6) 1.1916(8) 0.5397(9) 0.096 Uani 1 1 d . . .
H54A H 0.5247 1.2097 0.5144 0.115 Uiso 1 1 calc R . .
H54B H 0.5510 1.2120 0.5685 0.115 Uiso 1 1 calc R . .
C55A C 0.5857(7) 1.1944(9) 0.5294(9) 0.112 Uani 1 1 d . . .
H55A H 0.5804 1.1797 0.4981 0.135 Uiso 1 1 calc R . .
H55B H 0.6068 1.1712 0.5518 0.135 Uiso 1 1 calc R . .
C56A C 0.6010(7) 1.2541(8) 0.5324(9) 0.111 Uani 1 1 d . . .
H56A H 0.5821 1.2757 0.5069 0.166 Uiso 1 1 calc R . .
H56B H 0.6278 1.2543 0.5302 0.166 Uiso 1 1 calc R . .
H56C H 0.6028 1.2703 0.5618 0.166 Uiso 1 1 calc R . .
C57A C 0.6700(5) 0.8870(7) 0.5658(8) 0.078 Uani 1 1 d . A .
H57B H 0.6679 0.9033 0.5939 0.094 Uiso 1 1 calc R . .
H57A H 0.6512 0.9066 0.5384 0.094 Uiso 1 1 calc R . .
C58A C 0.7130(6) 0.8895(9) 0.5676(8) 0.089 Uani 1 1 d . . .
H58A H 0.7293 0.8618 0.5900 0.107 Uiso 0.65 1 calc PR A 1
H58B H 0.7243 0.9263 0.5791 0.107 Uiso 0.65 1 calc PR A 1
H58C H 0.7209 0.8535 0.5585 0.107 Uiso 0.35 1 d PR A 2
H58D H 0.7315 0.8973 0.5995 0.107 Uiso 0.35 1 d PR A 2
C59A C 0.7173(9) 0.8794(12) 0.5218(12) 0.081 Uani 0.65 1 d P A 1
H59A H 0.7063 0.8423 0.5105 0.097 Uiso 0.65 1 calc PR A 1
H59B H 0.7464 0.8792 0.5267 0.097 Uiso 0.65 1 calc PR A 1
C60A C 0.6958(10) 0.9218(14) 0.4845(13) 0.107 Uani 0.65 1 d P A 1
H60A H 0.6683 0.9277 0.4836 0.161 Uiso 0.65 1 calc PR A 1
H60B H 0.6947 0.9083 0.4545 0.161 Uiso 0.65 1 calc PR A 1
H60C H 0.7107 0.9568 0.4916 0.161 Uiso 0.65 1 calc PR A 1
C61A C 0.6495(5) 0.6662(7) 0.5705(7) 0.069 Uani 1 1 d . . .
H61A H 0.6256 0.6529 0.5442 0.082 Uiso 1 1 calc R . .
H61B H 0.6463 0.6552 0.5995 0.082 Uiso 1 1 calc R . .
C62A C 0.6875(5) 0.6417(7) 0.5683(7) 0.073 Uani 1 1 d . . .
H62B H 0.7109 0.6548 0.5951 0.088 Uiso 1 1 calc R . .
H62A H 0.6910 0.6550 0.5400 0.088 Uiso 1 1 calc R . .
C63A C 0.6872(5) 0.5786(7) 0.5681(7) 0.075 Uani 1 1 d . . .
H63A H 0.6648 0.5651 0.5404 0.090 Uiso 1 1 calc R . .
H63B H 0.6826 0.5649 0.5957 0.090 Uiso 1 1 calc R . .
C64A C 0.7279(6) 0.5559(8) 0.5683(7) 0.088 Uani 1 1 d . . .
H64B H 0.7329 0.5706 0.5416 0.132 Uiso 1 1 calc R . .
H64A H 0.7267 0.5155 0.5665 0.132 Uiso 1 1 calc R . .
H64C H 0.7498 0.5672 0.5967 0.132 Uiso 1 1 calc R . .
C65A C 0.2169(5) 0.5079(6) 0.3017(6) 0.058 Uani 1 1 d . . .
H65A H 0.1943 0.4973 0.2731 0.069 Uiso 1 1 calc R . .
H65B H 0.2109 0.4945 0.3284 0.069 Uiso 1 1 calc R . .
C66A C 0.2557(5) 0.4836(7) 0.3022(7) 0.063 Uani 1 1 d . . .
H66B H 0.2781 0.4958 0.3305 0.076 Uiso 1 1 calc R . .
H66A H 0.2612 0.4977 0.2754 0.076 Uiso 1 1 calc R . .
C67A C 0.2546(5) 0.4211(7) 0.3007(7) 0.065 Uani 1 1 d . . .
H67A H 0.2321 0.4087 0.2726 0.077 Uiso 1 1 calc R . .
H67B H 0.2496 0.4068 0.3279 0.077 Uiso 1 1 calc R . .
C68A C 0.2950(5) 0.3971(7) 0.3005(7) 0.080 Uani 1 1 d . . .
H68B H 0.3004 0.4120 0.2742 0.120 Uiso 1 1 calc R . .
H68A H 0.2931 0.3568 0.2981 0.120 Uiso 1 1 calc R . .
H68C H 0.3171 0.4073 0.3292 0.120 Uiso 1 1 calc R . .
C69A C 0.2487(4) 0.7279(6) 0.3133(6) 0.051 Uani 1 1 d . . .
H69B H 0.2435 0.7439 0.3398 0.062 Uiso 1 1 calc R . .
H69A H 0.2331 0.7493 0.2852 0.062 Uiso 1 1 calc R . .
C70A C 0.2936(5) 0.7297(7) 0.3219(7) 0.061 Uani 1 1 d . . .
H70B H 0.3087 0.7080 0.3499 0.073 Uiso 1 1 calc R . .
H70A H 0.2984 0.7127 0.2955 0.073 Uiso 1 1 calc R . .
C71A C 0.3089(5) 0.7884(7) 0.3281(7) 0.067 Uani 1 1 d . . .
H71B H 0.3041 0.8053 0.3545 0.081 Uiso 1 1 calc R . .
H71A H 0.2937 0.8100 0.3001 0.081 Uiso 1 1 calc R . .
C72A C 0.3551(5) 0.7904(8) 0.3370(8) 0.090 Uani 1 1 d . . .
H72B H 0.3701 0.7697 0.3651 0.134 Uiso 1 1 calc R . .
H72C H 0.3642 0.8289 0.3407 0.134 Uiso 1 1 calc R . .
H72A H 0.3598 0.7740 0.3107 0.134 Uiso 1 1 calc R . .
C73A C 0.1354(6) 0.9760(7) 0.3098(8) 0.080 Uani 1 1 d . . .
H73A H 0.1361 0.9559 0.2825 0.096 Uiso 0.47 1 calc PR D 1
H73B H 0.1538 0.9588 0.3387 0.096 Uiso 0.47 1 calc PR D 1
H73C H 0.1333 0.9561 0.2814 0.096 Uiso 0.53 1 d PR D 2
H73D H 0.1500 0.9516 0.3361 0.096 Uiso 0.53 1 d PR D 2
C74A C 0.1414(12) 1.0385(18) 0.3077(19) 0.083 Uani 0.47 1 d P D 1
H74A H 0.1270 1.0516 0.2758 0.099 Uiso 0.47 1 calc PR D 1
H74B H 0.1296 1.0575 0.3279 0.099 Uiso 0.47 1 calc PR D 1
C75A C 0.1862(13) 1.0528(17) 0.3231(19) 0.094 Uani 0.47 1 d P D 1
H75B H 0.2003 1.0416 0.3556 0.113 Uiso 0.47 1 calc PR D 1
H75A H 0.1983 1.0323 0.3040 0.113 Uiso 0.47 1 calc PR D 1
C76A C 0.1919(13) 1.1146(15) 0.3184(17) 0.095 Uani 0.47 1 d P D 1
H76B H 0.1694 1.1347 0.3220 0.143 Uiso 0.47 1 calc PR D 1
H76A H 0.1926 1.1224 0.2879 0.143 Uiso 0.47 1 calc PR D 1
H76C H 0.2174 1.1264 0.3423 0.143 Uiso 0.47 1 calc PR D 1
C77A C -0.0116(6) 1.0202(7) 0.3104(7) 0.073 Uani 1 1 d . . .
H77B H -0.0148 1.0046 0.3382 0.088 Uiso 1 1 calc R . .
H77A H -0.0341 1.0069 0.2827 0.088 Uiso 1 1 calc R . .
C78A C -0.0110(6) 1.0862(7) 0.3123(8) 0.080 Uani 1 1 d . . .
H78B H 0.0130 1.0988 0.3388 0.096 Uiso 1 1 calc R . .
H78A H -0.0089 1.1011 0.2837 0.096 Uiso 1 1 calc R . .
C79A C -0.0465(6) 1.1062(8) 0.3169(8) 0.094 Uani 1 1 d . . .
H79B H -0.0494 1.0902 0.3447 0.113 Uiso 1 1 calc R . .
H79A H -0.0705 1.0958 0.2896 0.113 Uiso 1 1 calc R . .
C80A C -0.0427(8) 1.1732(8) 0.3214(9) 0.124 Uani 1 1 d . . .
H80C H -0.0253 1.1832 0.3530 0.187 Uiso 1 1 calc R . .
H80B H -0.0697 1.1893 0.3142 0.187 Uiso 1 1 calc R . .
H80A H -0.0310 1.1874 0.2998 0.187 Uiso 1 1 calc R . .
C81A C -0.1894(5) 0.8473(7) 0.3001(8) 0.076 Uani 1 1 d . . .
H81A H -0.1866 0.8565 0.2705 0.091 Uiso 1 1 calc R . .
H81B H -0.1660 0.8623 0.3259 0.091 Uiso 1 1 calc R . .
C82A C -0.2325(6) 0.8705(8) 0.3014(9) 0.101 Uani 1 1 d . . .
H82A H -0.2553 0.8545 0.2753 0.121 Uiso 1 1 calc R . .
H82B H -0.2353 0.8585 0.3304 0.121 Uiso 1 1 calc R . .
C83A C -0.2348(7) 0.9335(8) 0.2982(9) 0.111 Uani 1 1 d . . .
H83A H -0.2351 0.9451 0.2677 0.133 Uiso 1 1 calc R . .
H83B H -0.2103 0.9493 0.3221 0.133 Uiso 1 1 calc R . .
C84A C -0.2747(7) 0.9575(9) 0.3053(10) 0.129 Uani 1 1 d . . .
H84C H -0.2812 0.9940 0.2910 0.194 Uiso 1 1 calc R . .
H84B H -0.2695 0.9604 0.3383 0.194 Uiso 1 1 calc R . .
H84A H -0.2976 0.9325 0.2907 0.194 Uiso 1 1 calc R . .
C85A C -0.2105(5) 0.6294(6) 0.3147(6) 0.057 Uani 1 1 d . . .
H85B H -0.1913 0.6134 0.3438 0.069 Uiso 1 1 calc R . .
H85A H -0.2080 0.6091 0.2884 0.069 Uiso 1 1 calc R . .
C86A C -0.2554(4) 0.6263(7) 0.3132(6) 0.059 Uani 1 1 d . . .
H86B H -0.2577 0.6481 0.3390 0.071 Uiso 1 1 calc R . .
H86A H -0.2742 0.6423 0.2839 0.071 Uiso 1 1 calc R . .
C87A C -0.2666(5) 0.5668(7) 0.3171(7) 0.069 Uani 1 1 d . . .
H87B H -0.2484 0.5509 0.3468 0.083 Uiso 1 1 calc R . .
H87A H -0.2639 0.5447 0.2917 0.083 Uiso 1 1 calc R . .
C88A C -0.3103(6) 0.5656(9) 0.3144(8) 0.093 Uani 1 1 d . . .
H88C H -0.3124 0.5863 0.3404 0.140 Uiso 1 1 calc R . .
H88A H -0.3186 0.5273 0.3157 0.140 Uiso 1 1 calc R . .
H88B H -0.3279 0.5825 0.2854 0.140 Uiso 1 1 calc R . .
C89A C -0.0975(6) 0.3865(8) 0.3284(8) 0.087 Uani 1 1 d . . .
H89A H -0.1205 0.3921 0.2988 0.105 Uiso 0.65 1 calc PR A 1
H89B H -0.0955 0.4192 0.3481 0.105 Uiso 0.65 1 calc PR A 1
H89C H -0.1065 0.4249 0.3191 0.105 Uiso 0.35 1 d PR A 2
H89D H -0.0936 0.3820 0.3613 0.105 Uiso 0.35 1 d PR A 2
C90A C -0.1045(10) 0.3347(12) 0.3523(12) 0.087 Uani 0.65 1 d P A 1
H90A H -0.0790 0.3232 0.3771 0.104 Uiso 0.65 1 calc PR A 1
H90B H -0.1248 0.3422 0.3663 0.104 Uiso 0.65 1 calc PR A 1
C91A C -0.1196(11) 0.2893(13) 0.3163(13) 0.095 Uani 0.65 1 d P A 1
H91A H -0.0963 0.2711 0.3121 0.114 Uiso 0.65 1 calc PR A 1
H91B H -0.1370 0.3054 0.2864 0.114 Uiso 0.65 1 calc PR A 1
C92A C -0.1438(10) 0.2465(14) 0.3318(12) 0.088 Uani 0.65 1 d P A 1
H92B H -0.1279 0.2348 0.3634 0.133 Uiso 0.65 1 calc PR A 1
H92A H -0.1495 0.2145 0.3112 0.133 Uiso 0.65 1 calc PR A 1
H92C H -0.1692 0.2630 0.3307 0.133 Uiso 0.65 1 calc PR A 1
C93A C 0.0445(6) 0.3417(6) 0.3078(7) 0.070 Uani 1 1 d . . .
H93B H 0.0681 0.3594 0.3317 0.084 Uiso 1 1 calc R . .
H93A H 0.0440 0.3522 0.2770 0.084 Uiso 1 1 calc R . .
C94A C 0.0466(6) 0.2772(7) 0.3137(7) 0.075 Uani 1 1 d . . .
H94B H 0.0492 0.2676 0.3455 0.090 Uiso 1 1 calc R . .
H94A H 0.0213 0.2606 0.2921 0.090 Uiso 1 1 calc R . .
C95A C 0.0803(6) 0.2553(7) 0.3048(8) 0.081 Uani 1 1 d . . .
H95B H 0.1057 0.2717 0.3265 0.097 Uiso 1 1 calc R . .
H95A H 0.0778 0.2651 0.2731 0.097 Uiso 1 1 calc R . .
C96A C 0.0821(7) 0.1924(7) 0.3103(9) 0.118 Uani 1 1 d . . .
H96C H 0.0850 0.1828 0.3418 0.177 Uiso 1 1 calc R . .
H96B H 0.1054 0.1781 0.3041 0.177 Uiso 1 1 calc R . .
H96A H 0.0572 0.1761 0.2885 0.177 Uiso 1 1 calc R . .
C1B C 0.2894(4) 0.6238(6) 0.4251(6) 0.053 Uani 1 1 d . . .
H1BA H 0.2746 0.6107 0.3932 0.063 Uiso 1 1 calc R . .
H1BB H 0.2806 0.6016 0.4463 0.063 Uiso 1 1 calc R . .
C2B C 0.3349(5) 0.6176(6) 0.4376(7) 0.060 Uani 1 1 d . . .
H2BA H 0.3428 0.6395 0.4155 0.072 Uiso 1 1 calc R . .
H2BB H 0.3490 0.6337 0.4686 0.072 Uiso 1 1 calc R . .
C3B C 0.3493(5) 0.5608(7) 0.4378(7) 0.064 Uani 1 1 d . . .
H3BA H 0.3333 0.5428 0.4082 0.077 Uiso 1 1 calc R . .
H3BB H 0.3450 0.5398 0.4628 0.077 Uiso 1 1 calc R . .
C4B C 0.3944(5) 0.5587(8) 0.4448(7) 0.079 Uani 1 1 d . . .
H4BB H 0.3991 0.5812 0.4213 0.118 Uiso 1 1 calc R . .
H4BA H 0.4022 0.5204 0.4422 0.118 Uiso 1 1 calc R . .
H4BC H 0.4106 0.5730 0.4755 0.118 Uiso 1 1 calc R . .
C5B C 0.2724(5) 0.8423(7) 0.4473(7) 0.065 Uani 1 1 d . . .
H5BB H 0.2678 0.8468 0.4765 0.078 Uiso 1 1 calc R . .
H5BA H 0.2507 0.8621 0.4226 0.078 Uiso 1 1 calc R . .
C6B C 0.3125(5) 0.8650(7) 0.4522(7) 0.066 Uani 1 1 d . . .
H6BA H 0.3185 0.8558 0.4244 0.079 Uiso 1 1 calc R . .
H6BB H 0.3338 0.8481 0.4793 0.079 Uiso 1 1 calc R . .
C7B C 0.3130(5) 0.9284(7) 0.4583(7) 0.077 Uani 1 1 d . . .
H7BB H 0.3087 0.9375 0.4871 0.092 Uiso 1 1 calc R . .
H7BA H 0.2907 0.9451 0.4322 0.092 Uiso 1 1 calc R . .
C8B C 0.3541(6) 0.9520(8) 0.4604(8) 0.106 Uani 1 1 d . . .
H8BB H 0.3748 0.9450 0.4910 0.159 Uiso 1 1 calc R . .
H8BC H 0.3515 0.9919 0.4547 0.159 Uiso 1 1 calc R . .
H8BA H 0.3620 0.9341 0.4369 0.159 Uiso 1 1 calc R . .
C9B C 0.0955(5) 1.0227(6) 0.4245(7) 0.070 Uani 1 1 d . . .
H9BA H 0.0967 1.0075 0.3956 0.084 Uiso 1 1 calc R . .
H9BB H 0.1182 1.0071 0.4508 0.084 Uiso 1 1 calc R . .
C10B C 0.0987(6) 1.0858(7) 0.4245(8) 0.086 Uani 1 1 d . D .
H10C H 0.1255 1.0962 0.4243 0.103 Uiso 1 1 calc R . .
H10B H 0.0778 1.1004 0.3960 0.103 Uiso 1 1 calc R . .
C11B C 0.0933(7) 1.1126(9) 0.4660(9) 0.110 Uani 1 1 d . . .
H11D H 0.1109 1.0943 0.4947 0.132 Uiso 0.47 1 calc PR D 1
H11C H 0.0649 1.1086 0.4635 0.132 Uiso 0.47 1 calc PR D 1
H11E H 0.0678 1.0998 0.4687 0.132 Uiso 0.53 1 d PR D 2
H11F H 0.0909 1.1530 0.4608 0.132 Uiso 0.53 1 d PR D 2
C12B C 0.1043(17) 1.174(2) 0.467(2) 0.136 Uani 0.47 1 d P D 1
H12D H 0.1013 1.1915 0.4942 0.205 Uiso 0.47 1 calc PR D 1
H12C H 0.0862 1.1922 0.4391 0.205 Uiso 0.47 1 calc PR D 1
H12B H 0.1323 1.1778 0.4695 0.205 Uiso 0.47 1 calc PR D 1
C13B C -0.0459(5) 0.9854(6) 0.4434(7) 0.063 Uani 1 1 d . . .
H13B H -0.0415 0.9663 0.4729 0.076 Uiso 1 1 calc R . .
H13A H -0.0658 0.9642 0.4180 0.076 Uiso 1 1 calc R . .
C14B C -0.0608(5) 1.0450(6) 0.4445(7) 0.064 Uani 1 1 d . . .
H14B H -0.0410 1.0649 0.4709 0.077 Uiso 1 1 calc R . .
H14A H -0.0625 1.0643 0.4159 0.077 Uiso 1 1 calc R . .
C15B C -0.1023(5) 1.0460(7) 0.4488(7) 0.066 Uani 1 1 d . . .
H15A H -0.1222 1.0266 0.4220 0.079 Uiso 1 1 calc R . .
H15B H -0.1006 1.0260 0.4771 0.079 Uiso 1 1 calc R . .
C16B C -0.1169(5) 1.1038(7) 0.4507(7) 0.072 Uani 1 1 d . . .
H16C H -0.0995 1.1215 0.4794 0.108 Uiso 1 1 calc R . .
H16B H -0.1448 1.1026 0.4496 0.108 Uiso 1 1 calc R . .
H16A H -0.1160 1.1249 0.4243 0.108 Uiso 1 1 calc R . .
C17B C -0.1690(5) 0.7436(7) 0.4262(7) 0.064 Uani 1 1 d . F .
H17A H -0.1645 0.7571 0.3986 0.077 Uiso 1 1 calc R . .
H17B H -0.1527 0.7660 0.4532 0.077 Uiso 1 1 calc R . .
C18B C -0.2137(5) 0.7458(8) 0.4189(8) 0.080 Uani 1 1 d . . .
H18B H -0.2186 0.7212 0.4416 0.096 Uiso 0.56 1 calc PR F 1
H18A H -0.2297 0.7316 0.3877 0.096 Uiso 0.56 1 calc PR F 1
H18D H -0.2259 0.7783 0.3995 0.096 Uiso 0.44 1 d PR F 2
H18C H -0.2269 0.7127 0.4012 0.096 Uiso 0.44 1 d PR F 2
C19B C -0.2286(10) 0.8035(14) 0.4238(14) 0.080 Uani 0.56 1 d P F 1
H19A H -0.2264 0.8274 0.3991 0.096 Uiso 0.56 1 calc PR F 1
H19B H -0.2111 0.8193 0.4538 0.096 Uiso 0.56 1 calc PR F 1
C20B C -0.2726(11) 0.8035(17) 0.4208(15) 0.102 Uani 0.56 1 d P F 1
H20A H -0.2822 0.7654 0.4190 0.154 Uiso 0.56 1 calc PR F 1
H20B H -0.2895 0.8238 0.3933 0.154 Uiso 0.56 1 calc PR F 1
H20C H -0.2741 0.8212 0.4483 0.154 Uiso 0.56 1 calc PR F 1
C21B C -0.1378(5) 0.5255(6) 0.4514(6) 0.056 Uani 1 1 d . . .
H21B H -0.1138 0.5206 0.4802 0.067 Uiso 1 1 calc R . .
H21A H -0.1327 0.5063 0.4261 0.067 Uiso 1 1 calc R . .
C22B C -0.1754(5) 0.5023(6) 0.4570(6) 0.057 Uani 1 1 d . . .
H22A H -0.1994 0.5099 0.4288 0.068 Uiso 1 1 calc R . .
H22B H -0.1795 0.5209 0.4832 0.068 Uiso 1 1 calc R . .
C23B C -0.1714(5) 0.4398(6) 0.4657(7) 0.060 Uani 1 1 d . . .
H23A H -0.1685 0.4212 0.4389 0.072 Uiso 1 1 calc R . .
H23B H -0.1467 0.4322 0.4931 0.072 Uiso 1 1 calc R . .
C24B C -0.2077(5) 0.4164(7) 0.4736(7) 0.081 Uani 1 1 d . . .
H24C H -0.2084 0.4307 0.5026 0.122 Uiso 1 1 calc R . .
H24A H -0.2057 0.3760 0.4751 0.122 Uiso 1 1 calc R . .
H24B H -0.2325 0.4272 0.4480 0.122 Uiso 1 1 calc R . .
C25B C 0.0302(5) 0.3427(6) 0.4356(6) 0.058 Uani 1 1 d . . .
H25A H 0.0065 0.3533 0.4080 0.069 Uiso 1 1 calc R . .
H25B H 0.0286 0.3627 0.4625 0.069 Uiso 1 1 calc R . .
C26B C 0.0299(5) 0.2813(6) 0.4433(6) 0.061 Uani 1 1 d . . .
H26A H 0.0306 0.2622 0.4155 0.073 Uiso 1 1 calc R . .
H26B H 0.0550 0.2712 0.4694 0.073 Uiso 1 1 calc R . .
C27B C -0.0058(5) 0.2605(6) 0.4532(7) 0.068 Uani 1 1 d . . .
H27A H -0.0308 0.2699 0.4268 0.081 Uiso 1 1 calc R . .
H27B H -0.0067 0.2800 0.4807 0.081 Uiso 1 1 calc R . .
C28B C -0.0053(6) 0.1979(7) 0.4618(7) 0.089 Uani 1 1 d . . .
H28A H -0.0040 0.1781 0.4350 0.134 Uiso 1 1 calc R . .
H28B H -0.0300 0.1873 0.4666 0.134 Uiso 1 1 calc R . .
H28C H 0.0183 0.1884 0.4892 0.134 Uiso 1 1 calc R . .
C29B C 0.1600(7) 0.3591(8) 0.4545(8) 0.095 Uani 1 1 d . . .
H29A H 0.1449 0.3432 0.4725 0.114 Uiso 0.60 1 calc PR G 1
H29B H 0.1774 0.3889 0.4732 0.114 Uiso 0.60 1 calc PR G 1
H29D H 0.1526 0.3686 0.4812 0.114 Uiso 0.40 1 d PR G 2
H29C H 0.1876 0.3730 0.4604 0.114 Uiso 0.40 1 d PR G 2
C30B C 0.1875(11) 0.3135(13) 0.4467(14) 0.091 Uani 0.60 1 d P G 1
H30A H 0.1947 0.3229 0.4199 0.109 Uiso 0.60 1 calc PR G 1
H30B H 0.2127 0.3100 0.4743 0.109 Uiso 0.60 1 calc PR G 1
C31B C 0.1634(12) 0.2589(14) 0.4378(15) 0.102 Uani 0.60 1 d P G 1
H31B H 0.1563 0.2501 0.4648 0.122 Uiso 0.60 1 calc PR G 1
H31A H 0.1380 0.2634 0.4107 0.122 Uiso 0.60 1 calc PR G 1
C32B C 0.1880(12) 0.2112(13) 0.4290(14) 0.116 Uani 0.60 1 d P G 1
H32B H 0.2042 0.2249 0.4118 0.174 Uiso 0.60 1 calc PR G 1
H32A H 0.1696 0.1824 0.4111 0.174 Uiso 0.60 1 calc PR G 1
H32C H 0.2060 0.1960 0.4586 0.174 Uiso 0.60 1 calc PR G 1
C7C C 0.4591(18) 0.391(2) 0.721(2) 0.093 Uani 0.35 1 d P A 2
H7CA H 0.4497 0.4028 0.7456 0.111 Uiso 0.35 1 calc PR A 2
H7CB H 0.4889 0.3943 0.7327 0.111 Uiso 0.35 1 calc PR A 2
C8C C 0.4473(19) 0.330(3) 0.709(3) 0.109 Uani 0.35 1 d P A 2
H8CB H 0.4285 0.3187 0.7236 0.163 Uiso 0.35 1 calc PR A 2
H8CC H 0.4716 0.3071 0.7203 0.163 Uiso 0.35 1 calc PR A 2
H8CA H 0.4343 0.3262 0.6755 0.163 Uiso 0.35 1 calc PR A 2
C19C C 0.348(2) 1.212(2) 0.726(3) 0.117 Uani 0.37 1 d P B 2
H19H H 0.3723 1.2071 0.7545 0.141 Uiso 0.37 1 calc PR B 2
H19G H 0.3246 1.1957 0.7316 0.141 Uiso 0.37 1 calc PR B 2
C20C C 0.340(2) 1.274(3) 0.716(3) 0.131 Uani 0.37 1 d P B 2
H20J H 0.3229 1.2789 0.6832 0.197 Uiso 0.37 1 calc PR B 2
H20L H 0.3662 1.2927 0.7217 0.197 Uiso 0.37 1 calc PR B 2
H20K H 0.3271 1.2897 0.7353 0.197 Uiso 0.37 1 calc PR B 2
C31C C 0.7849(12) 0.7489(17) 0.7181(16) 0.094 Uani 0.53 1 d P D 2
H31G H 0.7790 0.7272 0.7417 0.113 Uiso 0.53 1 calc PR D 2
H31H H 0.7948 0.7857 0.7313 0.113 Uiso 0.53 1 calc PR D 2
C32C C 0.8179(13) 0.7195(19) 0.706(2) 0.121 Uani 0.53 1 d P D 2
H32J H 0.8052 0.6936 0.6803 0.181 Uiso 0.53 1 calc PR D 2
H32K H 0.8359 0.6992 0.7326 0.181 Uiso 0.53 1 calc PR D 2
H32L H 0.8336 0.7469 0.6963 0.181 Uiso 0.53 1 calc PR D 2
C47C C 0.198(3) 1.074(4) 0.578(3) 0.112 Uani 0.47 1 d P E 2
H47C H 0.1954 1.0938 0.5493 0.134 Uiso 0.47 1 calc PR E 2
H47D H 0.2229 1.0865 0.6030 0.134 Uiso 0.47 1 calc PR E 2
C48C C 0.160(2) 1.083(3) 0.591(2) 0.133 Uani 0.47 1 d P E 2
H48D H 0.1355 1.0787 0.5630 0.200 Uiso 0.47 1 calc PR E 2
H48F H 0.1609 1.1208 0.6027 0.200 Uiso 0.47 1 calc PR E 2
H48E H 0.1600 1.0565 0.6140 0.200 Uiso 0.47 1 calc PR E 2
C50C C 0.3780(19) 1.213(2) 0.546(3) 0.107 Uani 0.37 1 d P B 2
H50D H 0.3984 1.2321 0.5366 0.129 Uiso 0.37 1 calc PR B 2
H50C H 0.3552 1.2024 0.5170 0.129 Uiso 0.37 1 calc PR B 2
C51C C 0.3626(19) 1.252(2) 0.574(2) 0.107 Uani 0.37 1 d P B 2
H51D H 0.3806 1.2491 0.6065 0.129 Uiso 0.37 1 calc PR B 2
H51C H 0.3352 1.2400 0.5709 0.129 Uiso 0.37 1 calc PR B 2
C52C C 0.3611(18) 1.311(2) 0.558(2) 0.103 Uani 0.37 1 d P B 2
H52D H 0.3542 1.3124 0.5242 0.154 Uiso 0.37 1 calc PR B 2
H52F H 0.3876 1.3287 0.5732 0.154 Uiso 0.37 1 calc PR B 2
H52E H 0.3406 1.3316 0.5654 0.154 Uiso 0.37 1 calc PR B 2
C59C C 0.7236(17) 0.935(2) 0.541(2) 0.089 Uani 0.35 1 d P A 2
H59D H 0.7269 0.9703 0.5581 0.107 Uiso 0.35 1 calc PR A 2
H59C H 0.7012 0.9399 0.5106 0.107 Uiso 0.35 1 calc PR A 2
C60C C 0.7628(17) 0.922(3) 0.533(2) 0.104 Uani 0.35 1 d P A 2
H60F H 0.7732 0.9553 0.5239 0.155 Uiso 0.35 1 calc PR A 2
H60D H 0.7572 0.8939 0.5089 0.155 Uiso 0.35 1 calc PR A 2
H60E H 0.7830 0.9075 0.5618 0.155 Uiso 0.35 1 calc PR A 2
C74C C 0.1612(12) 1.0276(15) 0.3132(16) 0.078 Uani 0.53 1 d P D 2
H74C H 0.1887 1.0164 0.3158 0.094 Uiso 0.53 1 calc PR D 2
H74D H 0.1491 1.0497 0.2847 0.094 Uiso 0.53 1 calc PR D 2
C75C C 0.1642(12) 1.0631(15) 0.3548(14) 0.082 Uani 0.53 1 d P D 2
H75C H 0.1366 1.0714 0.3538 0.098 Uiso 0.53 1 calc PR D 2
H75D H 0.1774 1.0986 0.3532 0.098 Uiso 0.53 1 calc PR D 2
C76C C 0.1883(11) 1.0342(15) 0.4004(14) 0.088 Uani 0.53 1 d P D 2
H76E H 0.1699 1.0127 0.4106 0.132 Uiso 0.53 1 calc PR D 2
H76F H 0.2022 1.0618 0.4238 0.132 Uiso 0.53 1 calc PR D 2
H76D H 0.2083 1.0095 0.3959 0.132 Uiso 0.53 1 calc PR D 2
C90C C -0.1207(18) 0.334(2) 0.307(2) 0.086 Uani 0.35 1 d P A 2
H90C H -0.1018 0.3065 0.3026 0.103 Uiso 0.35 1 calc PR A 2
H90D H -0.1413 0.3427 0.2761 0.103 Uiso 0.35 1 calc PR A 2
C91C C -0.1413(19) 0.310(2) 0.338(2) 0.091 Uani 0.35 1 d P A 2
H91C H -0.1709 0.3076 0.3202 0.109 Uiso 0.35 1 calc PR A 2
H91D H -0.1367 0.3346 0.3644 0.109 Uiso 0.35 1 calc PR A 2
C92C C -0.125(2) 0.251(3) 0.355(2) 0.095 Uani 0.35 1 d P A 2
H92D H -0.1036 0.2411 0.3434 0.143 Uiso 0.35 1 calc PR A 2
H92E H -0.1467 0.2240 0.3446 0.143 Uiso 0.35 1 calc PR A 2
H92F H -0.1130 0.2509 0.3892 0.143 Uiso 0.35 1 calc PR A 2
C1D C 0.5913(7) 0.0642(9) 0.6647(9) 0.112 Uani 1 1 d . . .
H1DA H 0.5658 0.0847 0.6518 0.169 Uiso 1 1 calc R . .
H1DB H 0.5919 0.0352 0.6431 0.169 Uiso 1 1 calc R . .
H1DC H 0.6141 0.0894 0.6698 0.169 Uiso 1 1 calc R . .
C2D C 0.2886(5) 0.6688(7) 0.5338(6) 0.062 Uani 1 1 d . . .
H2DB H 0.2617 0.6859 0.5233 0.093 Uiso 1 1 calc R . .
H2DA H 0.2860 0.6301 0.5239 0.093 Uiso 1 1 calc R . .
H2DC H 0.3057 0.6885 0.5204 0.093 Uiso 1 1 calc R . .
C3D C 0.8184(6) 0.9078(8) 0.0333(7) 0.091 Uani 1 1 d . . .
H3DB H 0.8005 0.9398 0.0290 0.137 Uiso 1 1 calc R . .
H3DA H 0.8023 0.8755 0.0184 0.137 Uiso 1 1 calc R . .
H3DC H 0.8385 0.9155 0.0195 0.137 Uiso 1 1 calc R . .
C5D C 0.8636(9) 0.4100(14) 0.2009(12) 0.194 Uani 1 1 d . . .
H5DA H 0.8537 0.4334 0.2200 0.291 Uiso 1 1 calc R . .
H5DC H 0.8884 0.4259 0.1995 0.291 Uiso 1 1 calc R . .
H5DB H 0.8693 0.3729 0.2144 0.291 Uiso 1 1 calc R . .
C6D C 0.0392(6) 0.4511(8) 0.0331(7) 0.084 Uani 1 1 d . . .
H6DC H 0.0478 0.4809 0.0175 0.126 Uiso 1 1 calc R . .
H6DB H 0.0103 0.4439 0.0167 0.126 Uiso 1 1 calc R . .
H6DA H 0.0546 0.4176 0.0332 0.126 Uiso 1 1 calc R . .
C7D C 0.1029(12) 0.9260(13) 0.1696(12) 0.235 Uani 1 1 d . . .
H7DB H 0.0823 0.9530 0.1524 0.353 Uiso 1 1 calc R . .
H7DA H 0.1046 0.8969 0.1486 0.353 Uiso 1 1 calc R . .
H7DC H 0.1291 0.9445 0.1832 0.353 Uiso 1 1 calc R . .
C8D C 0.5667(9) 0.9860(13) 0.5300(11) 0.187 Uani 1 1 d . . .
H8DA H 0.5389 0.9725 0.5205 0.281 Uiso 1 1 calc R . .
H8DB H 0.5814 0.9642 0.5149 0.281 Uiso 1 1 calc R . .
H8DC H 0.5665 1.0249 0.5211 0.281 Uiso 1 1 calc R . .
C12D C 0.1292(13) 1.1023(18) 0.5108(17) 0.120 Uani 0.53 1 d P D 2
H12E H 0.1340 1.0625 0.5151 0.180 Uiso 0.53 1 calc PR D 2
H12G H 0.1233 1.1174 0.5367 0.180 Uiso 0.53 1 calc PR D 2
H12F H 0.1533 1.1204 0.5092 0.180 Uiso 0.53 1 calc PR D 2
C19D C -0.2242(13) 0.7480(19) 0.4616(18) 0.085 Uani 0.44 1 d P F 2
H19D H -0.2074 0.7763 0.4831 0.102 Uiso 0.44 1 calc PR F 2
H19C H -0.2185 0.7119 0.4774 0.102 Uiso 0.44 1 calc PR F 2
C20D C -0.2693(13) 0.762(2) 0.4481(19) 0.099 Uani 0.44 1 d P F 2
H20F H -0.2730 0.8023 0.4437 0.148 Uiso 0.44 1 calc PR F 2
H20E H -0.2784 0.7504 0.4727 0.148 Uiso 0.44 1 calc PR F 2
H20D H -0.2851 0.7433 0.4193 0.148 Uiso 0.44 1 calc PR F 2
C30D C 0.1582(18) 0.296(2) 0.447(2) 0.085 Uani 0.40 1 d P G 2
H30D H 0.1723 0.2773 0.4774 0.103 Uiso 0.40 1 calc PR G 2
H30C H 0.1296 0.2836 0.4354 0.103 Uiso 0.40 1 calc PR G 2
C31D C 0.1782(17) 0.280(2) 0.413(2) 0.093 Uani 0.40 1 d P G 2
H31C H 0.1641 0.2475 0.3956 0.111 Uiso 0.40 1 calc PR G 2
H31D H 0.1745 0.3109 0.3912 0.111 Uiso 0.40 1 calc PR G 2
C32D C 0.2232(17) 0.267(2) 0.435(2) 0.118 Uani 0.40 1 d P G 2
H32E H 0.2384 0.2921 0.4231 0.177 Uiso 0.40 1 calc PR G 2
H32D H 0.2279 0.2289 0.4285 0.177 Uiso 0.40 1 calc PR G 2
H32F H 0.2323 0.2720 0.4689 0.177 Uiso 0.40 1 calc PR G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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'
O O 0.0492 0.0322 '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
N16 Dy1 N12 112.4(5) . . ?
N16 Dy1 N10 72.8(4) . . ?
N12 Dy1 N10 72.2(4) . . ?
N16 Dy1 N14 71.4(5) . . ?
N12 Dy1 N14 72.1(5) . . ?
N10 Dy1 N14 113.0(5) . . ?
N16 Dy1 N8 77.5(5) . . ?
N12 Dy1 N8 162.7(4) . . ?
N10 Dy1 N8 125.0(4) . . ?
N14 Dy1 N8 99.3(4) . . ?
N16 Dy1 N6 123.6(4) . . ?
N12 Dy1 N6 99.6(4) . . ?
N10 Dy1 N6 163.5(4) . . ?
N14 Dy1 N6 76.5(5) . . ?
N8 Dy1 N6 63.4(4) . . ?
N16 Dy1 N2 101.1(4) . . ?
N12 Dy1 N2 123.4(4) . . ?
N10 Dy1 N2 76.3(4) . . ?
N14 Dy1 N2 164.4(4) . . ?
N8 Dy1 N2 65.3(4) . . ?
N6 Dy1 N2 97.7(4) . . ?
N16 Dy1 N4 163.9(4) . . ?
N12 Dy1 N4 77.3(5) . . ?
N10 Dy1 N4 99.5(4) . . ?
N14 Dy1 N4 124.6(4) . . ?
N8 Dy1 N4 96.5(4) . . ?
N6 Dy1 N4 64.3(4) . . ?
N2 Dy1 N4 63.0(4) . . ?
N16 Dy1 Cd1 125.6(3) . . ?
N12 Dy1 Cd1 121.9(4) . . ?
N10 Dy1 Cd1 122.6(3) . . ?
N14 Dy1 Cd1 124.3(4) . . ?
N8 Dy1 Cd1 50.1(3) . . ?
N6 Dy1 Cd1 49.1(3) . . ?
N2 Dy1 Cd1 48.6(3) . . ?
N4 Dy1 Cd1 46.4(3) . . ?
N32 Dy2 N28 112.7(4) . . ?
N32 Dy2 N30 70.7(4) . . ?
N28 Dy2 N30 72.7(4) . . ?
N32 Dy2 N26 72.9(4) . . ?
N28 Dy2 N26 70.8(4) . . ?
N30 Dy2 N26 111.3(4) . . ?
N32 Dy2 N20 162.2(4) . . ?
N28 Dy2 N20 77.0(4) . . ?
N30 Dy2 N20 127.1(4) . . ?
N26 Dy2 N20 97.9(4) . . ?
N32 Dy2 N22 126.0(4) . . ?
N28 Dy2 N22 97.9(4) . . ?
N30 Dy2 N22 78.2(4) . . ?
N26 Dy2 N22 161.1(4) . . ?
N20 Dy2 N22 64.2(4) . . ?
N32 Dy2 N24 78.0(4) . . ?
N28 Dy2 N24 162.2(4) . . ?
N30 Dy2 N24 99.1(4) . . ?
N26 Dy2 N24 126.9(4) . . ?
N20 Dy2 N24 96.8(4) . . ?
N22 Dy2 N24 64.5(4) . . ?
N32 Dy2 N18 98.2(4) . . ?
N28 Dy2 N18 126.2(4) . . ?
N30 Dy2 N18 161.2(4) . . ?
N26 Dy2 N18 78.4(4) . . ?
N20 Dy2 N18 64.6(4) . . ?
N22 Dy2 N18 97.7(4) . . ?
N24 Dy2 N18 63.0(4) . . ?
N32 Dy2 Cd2 123.0(3) . . ?
N28 Dy2 Cd2 124.2(3) . . ?
N30 Dy2 Cd2 127.6(3) . . ?
N26 Dy2 Cd2 121.1(3) . . ?
N20 Dy2 Cd2 48.6(3) . . ?
N22 Dy2 Cd2 52.2(3) . . ?
N24 Dy2 Cd2 48.4(3) . . ?
N18 Dy2 Cd2 45.5(3) . . ?
N4 Cd1 N4 164.5(6) 2_656 . ?
N4 Cd1 N2 101.7(4) 2_656 . ?
N4 Cd1 N2 66.1(4) . . ?
N4 Cd1 N2 66.1(4) 2_656 2_656 ?
N4 Cd1 N2 101.7(4) . 2_656 ?
N2 Cd1 N2 82.3(6) . 2_656 ?
N4 Cd1 N6 66.9(4) 2_656 2_656 ?
N4 Cd1 N6 126.5(4) . 2_656 ?
N2 Cd1 N6 165.8(4) . 2_656 ?
N2 Cd1 N6 99.6(4) 2_656 2_656 ?
N4 Cd1 N6 126.5(4) 2_656 . ?
N4 Cd1 N6 66.9(4) . . ?
N2 Cd1 N6 99.6(4) . . ?
N2 Cd1 N6 165.8(4) 2_656 . ?
N6 Cd1 N6 82.0(6) 2_656 . ?
N4 Cd1 N8 82.9(4) 2_656 . ?
N4 Cd1 N8 99.3(4) . . ?
N2 Cd1 N8 65.3(4) . . ?
N2 Cd1 N8 129.4(4) 2_656 . ?
N6 Cd1 N8 103.7(4) 2_656 . ?
N6 Cd1 N8 62.9(4) . . ?
N4 Cd1 N8 99.3(4) 2_656 2_656 ?
N4 Cd1 N8 82.9(4) . 2_656 ?
N2 Cd1 N8 129.4(4) . 2_656 ?
N2 Cd1 N8 65.3(4) 2_656 2_656 ?
N6 Cd1 N8 62.9(4) 2_656 2_656 ?
N6 Cd1 N8 103.7(4) . 2_656 ?
N8 Cd1 N8 163.4(5) . 2_656 ?
N4 Cd1 Dy1 129.5(3) 2_656 . ?
N4 Cd1 Dy1 50.6(3) . . ?
N2 Cd1 Dy1 50.0(3) . . ?
N2 Cd1 Dy1 130.1(3) 2_656 . ?
N6 Cd1 Dy1 130.3(3) 2_656 . ?
N6 Cd1 Dy1 49.7(3) . . ?
N8 Cd1 Dy1 48.8(3) . . ?
N8 Cd1 Dy1 131.2(3) 2_656 . ?
N4 Cd1 Dy1 50.6(3) 2_656 2_656 ?
N4 Cd1 Dy1 129.5(3) . 2_656 ?
N2 Cd1 Dy1 130.1(3) . 2_656 ?
N2 Cd1 Dy1 50.0(3) 2_656 2_656 ?
N6 Cd1 Dy1 49.7(3) 2_656 2_656 ?
N6 Cd1 Dy1 130.3(3) . 2_656 ?
N8 Cd1 Dy1 131.2(3) . 2_656 ?
N8 Cd1 Dy1 48.8(3) 2_656 2_656 ?
Dy1 Cd1 Dy1 179.92(6) . 2_656 ?
N18 Cd2 N18 161.5(5) . 2 ?
N18 Cd2 N24 98.7(4) . 2 ?
N18 Cd2 N24 67.1(4) 2 2 ?
N18 Cd2 N24 67.1(4) . . ?
N18 Cd2 N24 98.7(4) 2 . ?
N24 Cd2 N24 84.8(6) 2 . ?
N18 Cd2 N20 68.3(4) . . ?
N18 Cd2 N20 127.8(4) 2 . ?
N24 Cd2 N20 163.0(4) 2 . ?
N24 Cd2 N20 99.2(4) . . ?
N18 Cd2 N20 127.8(4) . 2 ?
N18 Cd2 N20 68.3(4) 2 2 ?
N24 Cd2 N20 99.2(4) 2 2 ?
N24 Cd2 N20 163.0(4) . 2 ?
N20 Cd2 N20 81.7(6) . 2 ?
N18 Cd2 N22 83.1(4) . 2 ?
N18 Cd2 N22 99.8(4) 2 2 ?
N24 Cd2 N22 63.5(4) 2 2 ?
N24 Cd2 N22 132.6(4) . 2 ?
N20 Cd2 N22 102.9(4) . 2 ?
N20 Cd2 N22 62.6(4) 2 2 ?
N18 Cd2 N22 99.8(4) . . ?
N18 Cd2 N22 83.1(4) 2 . ?
N24 Cd2 N22 132.6(4) 2 . ?
N24 Cd2 N22 63.5(4) . . ?
N20 Cd2 N22 62.6(4) . . ?
N20 Cd2 N22 102.9(4) 2 . ?
N22 Cd2 N22 162.0(5) 2 . ?
N18 Cd2 Dy2 129.1(3) . 2 ?
N18 Cd2 Dy2 51.1(3) 2 2 ?
N24 Cd2 Dy2 50.1(3) 2 2 ?
N24 Cd2 Dy2 131.1(3) . 2 ?
N20 Cd2 Dy2 129.5(3) . 2 ?
N20 Cd2 Dy2 49.2(3) 2 2 ?
N22 Cd2 Dy2 48.7(3) 2 2 ?
N22 Cd2 Dy2 131.1(3) . 2 ?
N18 Cd2 Dy2 51.1(3) . . ?
N18 Cd2 Dy2 129.1(3) 2 . ?
N24 Cd2 Dy2 131.1(3) 2 . ?
N24 Cd2 Dy2 50.1(3) . . ?
N20 Cd2 Dy2 49.2(3) . . ?
N20 Cd2 Dy2 129.5(3) 2 . ?
N22 Cd2 Dy2 131.1(3) 2 . ?
N22 Cd2 Dy2 48.7(3) . . ?
Dy2 Cd2 Dy2 178.70(6) 2 . ?
C32 N1 C1 121.3(13) . . ?
C8 N2 C1 108.4(12) . . ?
C8 N2 Cd1 116.0(11) . . ?
C1 N2 Cd1 117.7(10) . . ?
C8 N2 Dy1 116.8(10) . . ?
C1 N2 Dy1 114.8(10) . . ?
Cd1 N2 Dy1 81.5(4) . . ?
C9 N3 C8 122.6(13) . . ?
C16 N4 C9 106.2(12) . . ?
C16 N4 Cd1 115.5(10) . . ?
C9 N4 Cd1 118.0(10) . . ?
C16 N4 Dy1 116.7(10) . . ?
C9 N4 Dy1 116.6(10) . . ?
Cd1 N4 Dy1 83.1(4) . . ?
C16 N5 C17 122.8(14) . . ?
C24 N6 C17 107.4(12) . . ?
C24 N6 Cd1 118.4(11) . . ?
C17 N6 Cd1 112.6(11) . . ?
C24 N6 Dy1 118.4(11) . . ?
C17 N6 Dy1 117.2(10) . . ?
Cd1 N6 Dy1 81.2(3) . . ?
C25 N7 C24 123.1(14) . . ?
C32 N8 C25 106.3(11) . . ?
C32 N8 Dy1 115.3(10) . . ?
C25 N8 Dy1 118.4(10) . . ?
C32 N8 Cd1 115.3(10) . . ?
C25 N8 Cd1 119.4(10) . . ?
Dy1 N8 Cd1 81.1(3) . . ?
C33 N9 C64 124.6(14) . . ?
C33 N10 C40 108.5(12) . . ?
C33 N10 Dy1 122.3(10) . . ?
C40 N10 Dy1 123.6(10) . . ?
C40 N11 C41 122.2(14) . . ?
C41 N12 C48 106.5(13) . . ?
C41 N12 Dy1 124.0(11) . . ?
C48 N12 Dy1 122.8(10) . . ?
C49 N13 C48 123.4(15) . . ?
C49 N14 C56 108.0(13) . . ?
C49 N14 Dy1 121.5(12) . . ?
C56 N14 Dy1 124.6(11) . . ?
C56 N15 C57 122.0(15) . . ?
C57 N16 C64 106.3(13) . . ?
C57 N16 Dy1 124.6(11) . . ?
C64 N16 Dy1 122.5(11) . . ?
C65 N17 C96 124.2(13) . . ?
C72 N18 C65 107.2(11) . . ?
C72 N18 Cd2 116.4(9) . . ?
C65 N18 Cd2 118.3(9) . . ?
C72 N18 Dy2 113.2(9) . . ?
C65 N18 Dy2 117.1(9) . . ?
Cd2 N18 Dy2 83.4(3) . . ?
C72 N19 C73 123.5(13) . . ?
C80 N20 C73 105.2(11) . . ?
C80 N20 Cd2 118.3(9) . . ?
C73 N20 Cd2 114.6(9) . . ?
C80 N20 Dy2 120.0(10) . . ?
C73 N20 Dy2 116.0(9) . . ?
Cd2 N20 Dy2 82.2(3) . . ?
C81 N21 C80 124.5(13) . . ?
C88 N22 C81 106.8(11) . . ?
C88 N22 Dy2 116.8(9) . . ?
C81 N22 Dy2 121.7(9) . . ?
C88 N22 Cd2 115.5(9) . . ?
C81 N22 Cd2 115.2(9) . . ?
Dy2 N22 Cd2 79.1(3) . . ?
C89 N23 C88 123.5(13) . . ?
C89 N24 C96 104.6(11) . . ?
C89 N24 Cd2 121.9(9) . . ?
C96 N24 Cd2 114.1(9) . . ?
C89 N24 Dy2 117.2(9) . . ?
C96 N24 Dy2 117.2(9) . . ?
Cd2 N24 Dy2 81.5(3) . . ?
C97 N25 C128 123.8(13) . . ?
C97 N26 C104 107.9(11) . . ?
C97 N26 Dy2 121.2(9) . . ?
C104 N26 Dy2 125.6(9) . . ?
C105 N27 C104 122.9(13) . . ?
C112 N28 C105 107.1(12) . . ?
C112 N28 Dy2 121.2(10) . . ?
C105 N28 Dy2 125.8(10) . . ?
C112 N29 C113 122.7(14) . . ?
C120 N30 C113 107.1(12) . . ?
C120 N30 Dy2 124.2(10) . . ?
C113 N30 Dy2 120.4(9) . . ?
C121 N31 C120 122.8(13) . . ?
C121 N32 C128 106.8(11) . . ?
C121 N32 Dy2 124.7(9) . . ?
C128 N32 Dy2 121.5(9) . . ?
C4 O1 C1A 117.6(13) . . ?
C5 O2 C5A 116.8(13) . . ?
C12 O3 C9A 117.8(13) . . ?
C13 O4 C13A 112.4(13) . . ?
C20 O5 C17A 116.9(15) . . ?
C21 O6 C21A 117.1(14) . . ?
C28 O7 C25A 118.2(12) . . ?
C29 O8 C29A 115.4(12) . . ?
C36 O9 C33A 116.7(12) . . ?
C37 O10 C37A 116.9(12) . . ?
C44 O11 C41A 116.8(12) . . ?
C45 O12 C45A 116.4(13) . . ?
C52 O13 C49A 116.3(17) . . ?
C53A O14 C53 116.8(16) . . ?
C60 O15 C57A 114.4(13) . . ?
C61 O16 C61A 117.7(13) . . ?
C68 O17 C65A 119.2(12) . . ?
C69 O18 C69A 118.1(11) . . ?
C76 O19 C73A 117.8(13) . . ?
C77 O20 C77A 116.8(13) . . ?
C84 O21 C81A 115.9(13) . . ?
C85 O22 C85A 116.6(12) . . ?
C92 O23 C89A 121.8(14) . . ?
C93 O24 C93A 116.8(14) . . ?
C100 O25 C1B 119.1(12) . . ?
C101 O26 C5B 120.3(12) . . ?
C108 O27 C9B 115.8(13) . . ?
C109 O28 C13B 118.8(12) . . ?
C116 O29 C17B 116.3(12) . . ?
C117 O30 C21B 117.5(12) . . ?
C124 O31 C25B 116.0(13) . . ?
C29B O32 C125 117.9(16) . . ?
C5D O33 H33 109.5 . . ?
C3D O34 H34 109.5 . . ?
C2D O35 H35C 109.5 . . ?
C1D O36 H36 109.5 . . ?
C6D O37 H37 109.5 . . ?
C7D O38 H38C 109.5 . . ?
C8D O39 H39 109.5 . . ?
N1 C1 N2 127.6(13) . . ?
N1 C1 C2 125.2(14) . . ?
N2 C1 C2 107.1(13) . . ?
C3 C2 C7 122.0(14) . . ?
C3 C2 C1 130.0(15) . . ?
C7 C2 C1 108.0(13) . . ?
C4 C3 C2 115.2(15) . . ?
C4 C3 H3 122.4 . . ?
C2 C3 H3 122.4 . . ?
C3 C4 O1 125.3(15) . . ?
C3 C4 C5 123.8(15) . . ?
O1 C4 C5 110.9(15) . . ?
O2 C5 C6 122.7(16) . . ?
O2 C5 C4 116.3(15) . . ?
C6 C5 C4 120.9(15) . . ?
C7 C6 C5 114.8(15) . . ?
C7 C6 H6 122.6 . . ?
C5 C6 H6 122.6 . . ?
C6 C7 C2 123.2(14) . . ?
C6 C7 C8 130.5(14) . . ?
C2 C7 C8 106.3(13) . . ?
N3 C8 N2 127.9(14) . . ?
N3 C8 C7 121.9(14) . . ?
N2 C8 C7 110.2(13) . . ?
N3 C9 N4 125.4(13) . . ?
N3 C9 C10 124.1(14) . . ?
N4 C9 C10 110.4(13) . . ?
C11 C10 C15 123.3(14) . . ?
C11 C10 C9 131.1(15) . . ?
C15 C10 C9 105.6(14) . . ?
C10 C11 C12 116.8(15) . . ?
C10 C11 H11G 121.6 . . ?
C12 C11 H11G 121.6 . . ?
O3 C12 C11 124.8(16) . . ?
O3 C12 C13 115.5(15) . . ?
C11 C12 C13 119.7(15) . . ?
C14 C13 O4 127.0(16) . . ?
C14 C13 C12 121.7(15) . . ?
O4 C13 C12 111.1(15) . . ?
C13 C14 C15 119.3(15) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 118.9(15) . . ?
C14 C15 C16 133.6(15) . . ?
C10 C15 C16 107.4(13) . . ?
N5 C16 N4 127.5(15) . . ?
N5 C16 C15 122.1(14) . . ?
N4 C16 C15 110.3(13) . . ?
N5 C17 N6 128.1(14) . . ?
N5 C17 C18 123.6(15) . . ?
N6 C17 C18 108.3(14) . . ?
C23 C18 C19 122.2(16) . . ?
C23 C18 C17 108.8(15) . . ?
C19 C18 C17 129.0(16) . . ?
C20 C19 C18 115.6(16) . . ?
C20 C19 H19 122.2 . . ?
C18 C19 H19 122.2 . . ?
O5 C20 C19 124.9(17) . . ?
O5 C20 C21 112.7(15) . . ?
C19 C20 C21 122.4(16) . . ?
O6 C21 C22 125.0(18) . . ?
O6 C21 C20 115.4(16) . . ?
C22 C21 C20 119.5(17) . . ?
C23 C22 C21 119.4(18) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C18 121.0(16) . . ?
C22 C23 C24 134.0(16) . . ?
C18 C23 C24 105.0(14) . . ?
N7 C24 N6 126.9(14) . . ?
N7 C24 C23 122.6(15) . . ?
N6 C24 C23 110.2(14) . . ?
N7 C25 N8 124.4(13) . . ?
N7 C25 C26 126.0(14) . . ?
N8 C25 C26 109.6(13) . . ?
C31 C26 C27 119.2(15) . . ?
C31 C26 C25 107.7(14) . . ?
C27 C26 C25 133.1(15) . . ?
C28 C27 C26 119.6(15) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O7 C28 C27 125.5(14) . . ?
O7 C28 C29 113.4(13) . . ?
C27 C28 C29 121.0(15) . . ?
O8 C29 C30 127.0(15) . . ?
O8 C29 C28 114.7(14) . . ?
C30 C29 C28 118.3(14) . . ?
C31 C30 C29 119.4(15) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C26 122.4(15) . . ?
C30 C31 C32 130.6(14) . . ?
C26 C31 C32 107.0(13) . . ?
N1 C32 N8 130.4(14) . . ?
N1 C32 C31 120.2(14) . . ?
N8 C32 C31 109.4(12) . . ?
N9 C33 N10 126.8(14) . . ?
N9 C33 C34 122.7(15) . . ?
N10 C33 C34 110.4(13) . . ?
C35 C34 C39 122.8(15) . . ?
C35 C34 C33 130.8(15) . . ?
C39 C34 C33 106.3(14) . . ?
C36 C35 C34 118.0(15) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 O9 125.5(15) . . ?
C35 C36 C37 119.5(15) . . ?
O9 C36 C37 114.9(15) . . ?
C38 C37 O10 123.8(14) . . ?
C38 C37 C36 123.1(15) . . ?
O10 C37 C36 113.2(14) . . ?
C39 C38 C37 115.8(15) . . ?
C39 C38 H38 122.1 . . ?
C37 C38 H38 122.1 . . ?
C34 C39 C38 120.7(15) . . ?
C34 C39 C40 107.7(14) . . ?
C38 C39 C40 131.6(14) . . ?
N11 C40 N10 128.0(14) . . ?
N11 C40 C39 125.0(14) . . ?
N10 C40 C39 106.9(13) . . ?
N11 C41 N12 127.4(14) . . ?
N11 C41 C42 121.0(14) . . ?
N12 C41 C42 111.5(13) . . ?
C43 C42 C47 118.8(15) . . ?
C43 C42 C41 135.5(15) . . ?
C47 C42 C41 105.7(14) . . ?
C42 C43 C44 118.6(15) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
O11 C44 C43 124.3(14) . . ?
O11 C44 C45 114.4(14) . . ?
C43 C44 C45 121.3(16) . . ?
C46 C45 O12 125.3(15) . . ?
C46 C45 C44 120.0(15) . . ?
O12 C45 C44 114.6(15) . . ?
C47 C46 C45 119.6(15) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C42 121.6(15) . . ?
C46 C47 C48 132.8(15) . . ?
C42 C47 C48 105.5(14) . . ?
N13 C48 N12 127.9(15) . . ?
N13 C48 C47 121.5(15) . . ?
N12 C48 C47 110.7(14) . . ?
N13 C49 N14 128.1(15) . . ?
N13 C49 C50 122.8(16) . . ?
N14 C49 C50 109.0(15) . . ?
C55 C50 C51 120.5(18) . . ?
C55 C50 C49 108.3(16) . . ?
C51 C50 C49 130.9(18) . . ?
C50 C51 C52 118.3(19) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
O13 C52 C53 116.9(19) . . ?
O13 C52 C51 125(2) . . ?
C53 C52 C51 117.9(18) . . ?
C52 C53 C54 124(2) . . ?
C52 C53 O14 111.3(18) . . ?
C54 C53 O14 123.9(19) . . ?
C55 C54 C53 114.8(19) . . ?
C55 C54 H54 122.6 . . ?
C53 C54 H54 122.6 . . ?
C54 C55 C50 123.2(18) . . ?
C54 C55 C56 130.3(19) . . ?
C50 C55 C56 105.7(17) . . ?
N15 C56 N14 127.6(15) . . ?
N15 C56 C55 123.7(18) . . ?
N14 C56 C55 108.5(16) . . ?
N16 C57 N15 127.7(16) . . ?
N16 C57 C58 110.8(14) . . ?
N15 C57 C58 121.3(16) . . ?
C59 C58 C63 121.5(16) . . ?
C59 C58 C57 134.6(16) . . ?
C63 C58 C57 103.7(15) . . ?
C60 C59 C58 120.4(16) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 O15 127.1(16) . . ?
C59 C60 C61 119.6(16) . . ?
O15 C60 C61 113.4(15) . . ?
C62 C61 O16 125.6(16) . . ?
C62 C61 C60 120.6(16) . . ?
O16 C61 C60 113.8(15) . . ?
C61 C62 C63 119.2(16) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 133.2(16) . . ?
C64 C63 C58 108.1(15) . . ?
C62 C63 C58 118.7(16) . . ?
N9 C64 N16 127.0(15) . . ?
N9 C64 C63 122.1(15) . . ?
N16 C64 C63 110.9(14) . . ?
N17 C65 N18 124.9(13) . . ?
N17 C65 C66 126.1(13) . . ?
N18 C65 C66 108.9(12) . . ?
C67 C66 C71 121.0(13) . . ?
C67 C66 C65 130.5(13) . . ?
C71 C66 C65 108.5(12) . . ?
C68 C67 C66 117.0(14) . . ?
C68 C67 H67 121.5 . . ?
C66 C67 H67 121.5 . . ?
C67 C68 O17 123.9(14) . . ?
C67 C68 C69 122.7(14) . . ?
O17 C68 C69 113.4(13) . . ?
O18 C69 C68 116.1(13) . . ?
O18 C69 C70 123.0(14) . . ?
C68 C69 C70 120.8(14) . . ?
C71 C70 C69 116.9(14) . . ?
C71 C70 H70 121.6 . . ?
C69 C70 H70 121.6 . . ?
C70 C71 C66 121.3(13) . . ?
C70 C71 C72 133.9(13) . . ?
C66 C71 C72 104.7(12) . . ?
N19 C72 N18 128.6(13) . . ?
N19 C72 C71 120.7(13) . . ?
N18 C72 C71 110.6(11) . . ?
N19 C73 N20 125.3(13) . . ?
N19 C73 C74 124.4(14) . . ?
N20 C73 C74 110.3(13) . . ?
C79 C74 C75 120.3(14) . . ?
C79 C74 C73 107.1(13) . . ?
C75 C74 C73 132.6(15) . . ?
C76 C75 C74 117.8(16) . . ?
C76 C75 H75 121.1 . . ?
C74 C75 H75 121.1 . . ?
C75 C76 C77 123.0(16) . . ?
C75 C76 O19 123.3(15) . . ?
C77 C76 O19 113.7(14) . . ?
O20 C77 C76 114.7(15) . . ?
O20 C77 C78 123.9(16) . . ?
C76 C77 C78 121.4(15) . . ?
C79 C78 C77 115.7(15) . . ?
C79 C78 H78 122.1 . . ?
C77 C78 H78 122.1 . . ?
C78 C79 C74 121.7(14) . . ?
C78 C79 C80 131.9(14) . . ?
C74 C79 C80 106.4(13) . . ?
N21 C80 N20 125.4(13) . . ?
N21 C80 C79 123.3(14) . . ?
N20 C80 C79 110.9(12) . . ?
N21 C81 N22 124.2(13) . . ?
N21 C81 C82 125.7(14) . . ?
N22 C81 C82 110.0(12) . . ?
C87 C82 C83 121.4(14) . . ?
C87 C82 C81 106.1(13) . . ?
C83 C82 C81 132.5(14) . . ?
C84 C83 C82 116.7(14) . . ?
C84 C83 H83 121.6 . . ?
C82 C83 H83 121.6 . . ?
C83 C84 O21 124.0(14) . . ?
C83 C84 C85 123.3(15) . . ?
O21 C84 C85 112.7(14) . . ?
O22 C85 C86 125.5(14) . . ?
O22 C85 C84 115.1(14) . . ?
C86 C85 C84 119.4(14) . . ?
C85 C86 C87 118.1(14) . . ?
C85 C86 H86 121.0 . . ?
C87 C86 H86 121.0 . . ?
C82 C87 C86 121.1(14) . . ?
C82 C87 C88 108.4(13) . . ?
C86 C87 C88 130.5(14) . . ?
N23 C88 N22 128.5(13) . . ?
N23 C88 C87 122.9(13) . . ?
N22 C88 C87 108.6(12) . . ?
N23 C89 N24 124.7(13) . . ?
N23 C89 C90 124.0(14) . . ?
N24 C89 C90 111.2(13) . . ?
C91 C90 C95 122.4(15) . . ?
C91 C90 C89 129.7(16) . . ?
C95 C90 C89 107.8(13) . . ?
C90 C91 C92 122.0(17) . . ?
C90 C91 H91 119.0 . . ?
C92 C91 H91 119.0 . . ?
O23 C92 C93 115.5(15) . . ?
O23 C92 C91 128.8(16) . . ?
C93 C92 C91 115.7(15) . . ?
O24 C93 C94 125.2(17) . . ?
O24 C93 C92 113.3(15) . . ?
C94 C93 C92 121.3(15) . . ?
C93 C94 C95 118.2(16) . . ?
C93 C94 H94 120.9 . . ?
C95 C94 H94 120.9 . . ?
C94 C95 C90 120.4(14) . . ?
C94 C95 C96 134.3(15) . . ?
C90 C95 C96 105.2(13) . . ?
N17 C96 N24 126.1(13) . . ?
N17 C96 C95 122.8(14) . . ?
N24 C96 C95 111.1(13) . . ?
N25 C97 N26 127.9(13) . . ?
N25 C97 C98 122.4(13) . . ?
N26 C97 C98 109.6(12) . . ?
C103 C98 C99 121.8(14) . . ?
C103 C98 C97 106.4(13) . . ?
C99 C98 C97 131.7(14) . . ?
C100 C99 C98 118.2(14) . . ?
C100 C99 H99 120.9 . . ?
C98 C99 H99 120.9 . . ?
C99 C100 O25 125.5(14) . . ?
C99 C100 C101 121.9(15) . . ?
O25 C100 C101 112.5(13) . . ?
C102 C101 O26 122.9(14) . . ?
C102 C101 C100 120.0(15) . . ?
O26 C101 C100 117.1(14) . . ?
C101 C102 C103 119.4(15) . . ?
C101 C102 H10 120.3 . . ?
C103 C102 H10 120.3 . . ?
C98 C103 C102 118.7(14) . . ?
C98 C103 C104 108.2(13) . . ?
C102 C103 C104 133.2(14) . . ?
N27 C104 N26 126.3(13) . . ?
N27 C104 C103 125.9(13) . . ?
N26 C104 C103 107.7(12) . . ?
N27 C105 N28 127.5(14) . . ?
N27 C105 C106 122.1(14) . . ?
N28 C105 C106 110.4(12) . . ?
C111 C106 C107 121.2(15) . . ?
C111 C106 C105 107.0(13) . . ?
C107 C106 C105 131.8(14) . . ?
C108 C107 C106 118.9(16) . . ?
C108 C107 H10A 120.5 . . ?
C106 C107 H10A 120.5 . . ?
O27 C108 C107 128.1(16) . . ?
O27 C108 C109 111.8(14) . . ?
C107 C108 C109 120.1(15) . . ?
O28 C109 C110 126.5(15) . . ?
O28 C109 C108 114.3(14) . . ?
C110 C109 C108 119.2(15) . . ?
C111 C110 C109 118.5(15) . . ?
C111 C110 H11 120.7 . . ?
C109 C110 H11 120.7 . . ?
C106 C111 C110 122.0(15) . . ?
C106 C111 C112 105.1(14) . . ?
C110 C111 C112 132.8(15) . . ?
N29 C112 N28 129.8(14) . . ?
N29 C112 C111 119.9(14) . . ?
N28 C112 C111 110.1(13) . . ?
N29 C113 N30 127.4(14) . . ?
N29 C113 C114 123.3(14) . . ?
N30 C113 C114 109.4(12) . . ?
C119 C114 C115 121.1(14) . . ?
C119 C114 C113 108.3(13) . . ?
C115 C114 C113 130.7(14) . . ?
C116 C115 C114 117.3(14) . . ?
C116 C115 H11A 121.3 . . ?
C114 C115 H11A 121.3 . . ?
C115 C116 O29 124.9(14) . . ?
C115 C116 C117 121.6(15) . . ?
O29 C116 C117 113.4(14) . . ?
O30 C117 C118 124.2(14) . . ?
O30 C117 C116 115.7(14) . . ?
C118 C117 C116 120.1(15) . . ?
C117 C118 C119 119.6(14) . . ?
C117 C118 H11B 120.2 . . ?
C119 C118 H11B 120.2 . . ?
C118 C119 C114 120.2(14) . . ?
C118 C119 C120 134.3(14) . . ?
C114 C119 C120 105.5(13) . . ?
N31 C120 N30 125.6(13) . . ?
N31 C120 C119 124.8(13) . . ?
N30 C120 C119 109.6(12) . . ?
N31 C121 N32 127.4(13) . . ?
N31 C121 C122 121.9(13) . . ?
N32 C121 C122 110.7(12) . . ?
C127 C122 C123 118.9(14) . . ?
C127 C122 C121 106.8(13) . . ?
C123 C122 C121 134.1(14) . . ?
C124 C123 C122 117.9(15) . . ?
C124 C123 H12 121.1 . . ?
C122 C123 H12 121.1 . . ?
O31 C124 C123 125.6(16) . . ?
O31 C124 C125 111.8(14) . . ?
C123 C124 C125 122.5(15) . . ?
O32 C125 C126 122.4(16) . . ?
O32 C125 C124 119.7(14) . . ?
C126 C125 C124 117.7(15) . . ?
C125 C126 C127 120.6(15) . . ?
C125 C126 H12A 119.7 . . ?
C127 C126 H12A 119.7 . . ?
C126 C127 C122 122.4(14) . . ?
C126 C127 C128 132.8(15) . . ?
C122 C127 C128 104.8(13) . . ?
N25 C128 N32 127.8(13) . . ?
N25 C128 C127 121.4(13) . . ?
N32 C128 C127 110.8(13) . . ?
O1 C1A C2A 107.6(15) . . ?
O1 C1A H1AB 110.2 . . ?
C2A C1A H1AB 110.2 . . ?
O1 C1A H1AA 110.2 . . ?
C2A C1A H1AA 110.2 . . ?
H1AB C1A H1AA 108.5 . . ?
C3A C2A C1A 112.5(16) . . ?
C3A C2A H2AB 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
C3A C2A H2AA 109.1 . . ?
C1A C2A H2AA 109.1 . . ?
H2AB C2A H2AA 107.8 . . ?
C2A C3A C4A 111.0(17) . . ?
C2A C3A H3AB 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
C2A C3A H3AA 109.4 . . ?
C4A C3A H3AA 109.4 . . ?
H3AB C3A H3AA 108.0 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
H4AB C4A H4AA 109.5 . . ?
H4AC C4A H4AA 109.5 . . ?
O2 C5A C6A 100.8(16) . . ?
O2 C5A H5AA 111.6 . . ?
C6A C5A H5AA 111.6 . . ?
O2 C5A H5AB 111.6 . . ?
C6A C5A H5AB 111.6 . . ?
H5AA C5A H5AB 109.4 . . ?
C7C C6A C7A 60(3) . . ?
C7C C6A C5A 115(3) . . ?
C7A C6A C5A 111(2) . . ?
C7C C6A H6AA 135.0 . . ?
C7A C6A H6AA 109.4 . . ?
C5A C6A H6AA 109.4 . . ?
C7C C6A H6AB 50.9 . . ?
C7A C6A H6AB 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
C7C C6A H6AC 106.1 . . ?
C7A C6A H6AC 48.7 . . ?
C5A C6A H6AC 107.0 . . ?
H6AA C6A H6AC 65.5 . . ?
H6AB C6A H6AC 142.9 . . ?
C7C C6A H6AD 111.8 . . ?
C7A C6A H6AD 137.8 . . ?
C5A C6A H6AD 109.1 . . ?
H6AB C6A H6AD 67.0 . . ?
H6AC C6A H6AD 107.4 . . ?
C6A C7A C8A 111(3) . . ?
C8A C7A H6AC 103.9 . . ?
C6A C7A H7AA 109.5 . . ?
C8A C7A H7AA 109.5 . . ?
H6AC C7A H7AA 75.0 . . ?
C6A C7A H7AB 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
H6AC C7A H7AB 142.6 . . ?
H7AA C7A H7AB 108.1 . . ?
O3 C9A C10A 108.0(14) . . ?
O3 C9A H9AB 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
O3 C9A H9AA 110.1 . . ?
C10A C9A H9AA 110.1 . . ?
H9AB C9A H9AA 108.4 . . ?
C9A C10A C11A 112.4(15) . . ?
C9A C10A H10D 109.1 . . ?
C11A C10A H10D 109.1 . . ?
C9A C10A H10E 109.1 . . ?
C11A C10A H10E 109.1 . . ?
H10D C10A H10E 107.9 . . ?
C10A C11A C12A 114.3(16) . . ?
C10A C11A H11I 108.7 . . ?
C12A C11A H11I 108.7 . . ?
C10A C11A H11H 108.7 . . ?
C12A C11A H11H 108.7 . . ?
H11I C11A H11H 107.6 . . ?
C11A C12A H12J 109.5 . . ?
C11A C12A H12H 109.5 . . ?
H12J C12A H12H 109.5 . . ?
C11A C12A H12I 109.5 . . ?
H12J C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
O4 C13A C14A 117.3(17) . . ?
O4 C13A H13C 108.0 . . ?
C14A C13A H13C 108.0 . . ?
O4 C13A H13D 108.0 . . ?
C14A C13A H13D 108.0 . . ?
H13C C13A H13D 107.2 . . ?
C15A C14A C13A 110(2) . . ?
C15A C14A H14C 109.6 . . ?
C13A C14A H14C 109.6 . . ?
C15A C14A H14D 109.6 . . ?
C13A C14A H14D 109.6 . . ?
H14C C14A H14D 108.1 . . ?
C14A C15A C16A 111(2) . . ?
C14A C15A H15C 109.4 . . ?
C16A C15A H15C 109.4 . . ?
C14A C15A H15D 109.4 . . ?
C16A C15A H15D 109.4 . . ?
H15C C15A H15D 108.0 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16D 109.5 . . ?
H16E C16A H16D 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
O5 C17A C18A 99.8(16) . . ?
O5 C17A H17D 111.8 . . ?
C18A C17A H17D 111.8 . . ?
O5 C17A H17C 111.8 . . ?
C18A C17A H17C 111.8 . . ?
H17D C17A H17C 109.5 . . ?
C19C C18A C19A 47(3) . . ?
C19C C18A C17A 116(3) . . ?
C19A C18A C17A 108(2) . . ?
C19C C18A H18F 64.0 . . ?
C19A C18A H18F 110.0 . . ?
C17A C18A H18F 110.0 . . ?
C19C C18A H18E 132.9 . . ?
C19A C18A H18E 110.0 . . ?
C17A C18A H18E 110.0 . . ?
H18F C18A H18E 108.4 . . ?
C19C C18A H18H 122.3 . . ?
C19A C18A H18H 136.6 . . ?
C17A C18A H18H 111.8 . . ?
H18F C18A H18H 70.9 . . ?
C19C C18A H18G 87.3 . . ?
C17A C18A H18G 107.4 . . ?
H18F C18A H18G 140.0 . . ?
H18H C18A H18G 107.3 . . ?
C18A C19A C20A 113(3) . . ?
C20A C19A H18G 109.5 . . ?
C18A C19A H19F 109.1 . . ?
C20A C19A H19F 109.1 . . ?
H18G C19A H19F 138.4 . . ?
C18A C19A H19E 109.1 . . ?
C20A C19A H19E 109.1 . . ?
H18G C19A H19E 73.1 . . ?
H19F C19A H19E 107.8 . . ?
O6 C21A C22A 104.0(15) . . ?
O6 C21A H21C 111.0 . . ?
C22A C21A H21C 111.0 . . ?
O6 C21A H21D 111.0 . . ?
C22A C21A H21D 111.0 . . ?
H21C C21A H21D 109.0 . . ?
C23A C22A C21A 111.7(18) . . ?
C23A C22A H22C 109.3 . . ?
C21A C22A H22C 109.3 . . ?
C23A C22A H22D 109.3 . . ?
C21A C22A H22D 109.3 . . ?
H22C C22A H22D 107.9 . . ?
C22A C23A C24A 112.3(19) . . ?
C22A C23A H23C 109.2 . . ?
C24A C23A H23C 109.2 . . ?
C22A C23A H23D 109.2 . . ?
C24A C23A H23D 109.2 . . ?
H23C C23A H23D 107.9 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O7 C25A C26A 108.7(13) . . ?
O7 C25A H25D 109.9 . . ?
C26A C25A H25D 109.9 . . ?
O7 C25A H25C 109.9 . . ?
C26A C25A H25C 109.9 . . ?
H25D C25A H25C 108.3 . . ?
C27A C26A C25A 113.6(14) . . ?
C27A C26A H26D 108.8 . . ?
C25A C26A H26D 108.8 . . ?
C27A C26A H26C 108.8 . . ?
C25A C26A H26C 108.8 . . ?
H26D C26A H26C 107.7 . . ?
C26A C27A C28A 112.2(14) . . ?
C26A C27A H27D 109.2 . . ?
C28A C27A H27D 109.2 . . ?
C26A C27A H27C 109.2 . . ?
C28A C27A H27C 109.2 . . ?
H27D C27A H27C 107.9 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
H28E C28A H28D 109.5 . . ?
H28F C28A H28D 109.5 . . ?
O8 C29A C30A 106.9(14) . . ?
O8 C29A H29E 110.3 . . ?
C30A C29A H29E 110.3 . . ?
O8 C29A H29F 110.3 . . ?
C30A C29A H29F 110.3 . . ?
H29E C29A H29F 108.6 . . ?
C31A C30A C29A 113(2) . . ?
C31C C30A C29A 113(3) . . ?
C31A C30A H30E 108.9 . . ?
C31C C30A H30E 73.5 . . ?
C29A C30A H30E 108.9 . . ?
C31A C30A H30F 108.9 . . ?
C31C C30A H30F 135.4 . . ?
C29A C30A H30F 108.9 . . ?
H30E C30A H30F 107.7 . . ?
C30A C31A C32A 112(3) . . ?
C30A C31A H31E 109.3 . . ?
C32A C31A H31E 109.3 . . ?
C30A C31A H31F 109.3 . . ?
C32A C31A H31F 109.3 . . ?
H31E C31A H31F 108.0 . . ?
O9 C33A C34A 109.4(14) . . ?
O9 C33A H33B 109.8 . . ?
C34A C33A H33B 109.8 . . ?
O9 C33A H33A 109.8 . . ?
C34A C33A H33A 109.8 . . ?
H33B C33A H33A 108.2 . . ?
C35A C34A C33A 113.9(17) . . ?
C35A C34A H34B 108.8 . . ?
C33A C34A H34B 108.8 . . ?
C35A C34A H34A 108.8 . . ?
C33A C34A H34A 108.8 . . ?
H34B C34A H34A 107.7 . . ?
C34A C35A C36A 111.2(18) . . ?
C34A C35A H35B 109.4 . . ?
C36A C35A H35B 109.4 . . ?
C34A C35A H35A 109.4 . . ?
C36A C35A H35A 109.4 . . ?
H35B C35A H35A 108.0 . . ?
C35A C36A H36C 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36C C36A H36B 109.5 . . ?
C35A C36A H36A 109.5 . . ?
H36C C36A H36A 109.5 . . ?
H36B C36A H36A 109.5 . . ?
O10 C37A C38A 105.4(12) . . ?
O10 C37A H37A 110.7 . . ?
C38A C37A H37A 110.7 . . ?
O10 C37A H37B 110.7 . . ?
C38A C37A H37B 110.7 . . ?
H37A C37A H37B 108.8 . . ?
C37A C38A C39A 111.1(13) . . ?
C37A C38A H38B 109.4 . . ?
C39A C38A H38B 109.4 . . ?
C37A C38A H38A 109.4 . . ?
C39A C38A H38A 109.4 . . ?
H38B C38A H38A 108.0 . . ?
C40A C39A C38A 112.3(14) . . ?
C40A C39A H39B 109.1 . . ?
C38A C39A H39B 109.1 . . ?
C40A C39A H39A 109.1 . . ?
C38A C39A H39A 109.1 . . ?
H39B C39A H39A 107.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O11 C41A C42A 106.3(12) . . ?
O11 C41A H41B 110.5 . . ?
C42A C41A H41B 110.5 . . ?
O11 C41A H41A 110.5 . . ?
C42A C41A H41A 110.5 . . ?
H41B C41A H41A 108.7 . . ?
C43A C42A C41A 114.2(14) . . ?
C43A C42A H42B 108.7 . . ?
C41A C42A H42B 108.7 . . ?
C43A C42A H42A 108.7 . . ?
C41A C42A H42A 108.7 . . ?
H42B C42A H42A 107.6 . . ?
C42A C43A C44A 115.6(15) . . ?
C42A C43A H43B 108.4 . . ?
C44A C43A H43B 108.4 . . ?
C42A C43A H43A 108.4 . . ?
C44A C43A H43A 108.4 . . ?
H43B C43A H43A 107.4 . . ?
C43A C44A H44C 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44C C44A H44B 109.5 . . ?
C43A C44A H44A 109.5 . . ?
H44C C44A H44A 109.5 . . ?
H44B C44A H44A 109.5 . . ?
O12 C45A C46A 102.7(15) . . ?
O12 C45A H45A 111.2 . . ?
C46A C45A H45A 111.2 . . ?
O12 C45A H45B 111.2 . . ?
C46A C45A H45B 111.2 . . ?
H45A C45A H45B 109.1 . . ?
C45A C46A C47C 116(4) . . ?
C45A C46A C47A 110(3) . . ?
C45A C46A H46B 109.8 . . ?
C47C C46A H46B 96.1 . . ?
C47A C46A H46B 109.8 . . ?
C45A C46A H46A 109.8 . . ?
C47C C46A H46A 115.4 . . ?
C47A C46A H46A 109.8 . . ?
H46B C46A H46A 108.2 . . ?
C45A C46A H46D 109.1 . . ?
C47C C46A H46D 122.9 . . ?
C47A C46A H46D 135.4 . . ?
H46A C46A H46D 76.5 . . ?
C45A C46A H46C 112.2 . . ?
C47C C46A H46C 85.5 . . ?
C47A C46A H46C 76.8 . . ?
H46B C46A H46C 132.0 . . ?
H46D C46A H46C 107.8 . . ?
C48A C47A C46A 113(5) . . ?
C48A C47A H47B 109.1 . . ?
C46A C47A H47B 109.1 . . ?
C48A C47A H47A 109.1 . . ?
C46A C47A H47A 109.1 . . ?
H47B C47A H47A 107.8 . . ?
O13 C49A C50A 110(2) . . ?
O13 C49A C50C 107(3) . . ?
C50A C49A C50C 47(3) . . ?
O13 C49A H49B 109.7 . . ?
C50A C49A H49B 109.7 . . ?
C50C C49A H49B 141.7 . . ?
O13 C49A H49A 109.7 . . ?
C50A C49A H49A 109.7 . . ?
C50C C49A H49A 66.7 . . ?
H49B C49A H49A 108.2 . . ?
O13 C49A H49D 111.7 . . ?
C50A C49A H49D 70.8 . . ?
C50C C49A H49D 114.4 . . ?
H49A C49A H49D 135.4 . . ?
O13 C49A H49C 112.9 . . ?
C50A C49A H49C 133.3 . . ?
C50C C49A H49C 101.2 . . ?
H49B C49A H49C 72.6 . . ?
H49D C49A H49C 108.8 . . ?
C51A C50A C49A 109(3) . . ?
C51A C50A H49D 146.0 . . ?
C51A C50A H50A 109.9 . . ?
C49A C50A H50A 109.9 . . ?
H49D C50A H50A 93.4 . . ?
C51A C50A H50B 109.9 . . ?
C49A C50A H50B 109.9 . . ?
H49D C50A H50B 84.4 . . ?
H50A C50A H50B 108.3 . . ?
C50A C51A C52A 111(4) . . ?
C50A C51A H51A 109.5 . . ?
C52A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C52A C51A H51B 109.5 . . ?
H51A C51A H51B 108.1 . . ?
O14 C53A C54A 104.3(16) . . ?
O14 C53A H53A 110.9 . . ?
C54A C53A H53A 110.9 . . ?
O14 C53A H53B 110.9 . . ?
C54A C53A H53B 110.9 . . ?
H53A C53A H53B 108.9 . . ?
C55A C54A C53A 111.5(18) . . ?
C55A C54A H54A 109.3 . . ?
C53A C54A H54A 109.3 . . ?
C55A C54A H54B 109.3 . . ?
C53A C54A H54B 109.3 . . ?
H54A C54A H54B 108.0 . . ?
C54A C55A C56A 110.8(19) . . ?
C54A C55A H55A 109.5 . . ?
C56A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
C56A C55A H55B 109.5 . . ?
H55A C55A H55B 108.1 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O15 C57A C58A 103.2(15) . . ?
O15 C57A H57B 111.1 . . ?
C58A C57A H57B 111.1 . . ?
O15 C57A H57A 111.1 . . ?
C58A C57A H57A 111.1 . . ?
H57B C57A H57A 109.1 . . ?
C57A C58A C59A 114(2) . . ?
C57A C58A C59C 118(3) . . ?
C59A C58A C59C 58(3) . . ?
C57A C58A H58A 108.6 . . ?
C59A C58A H58A 108.6 . . ?
C59C C58A H58A 133.3 . . ?
C57A C58A H58B 108.6 . . ?
C59A C58A H58B 108.6 . . ?
C59C C58A H58B 52.5 . . ?
H58A C58A H58B 107.6 . . ?
C57A C58A H58C 110.2 . . ?
C59A C58A H58C 56.4 . . ?
C59C C58A H58C 109.3 . . ?
H58A C58A H58C 56.6 . . ?
H58B C58A H58C 141.1 . . ?
C57A C58A H58D 109.4 . . ?
C59A C58A H58D 136.1 . . ?
C59C C58A H58D 102.0 . . ?
H58A C58A H58D 54.4 . . ?
H58B C58A H58D 55.5 . . ?
H58C C58A H58D 107.6 . . ?
C58A C59A C60A 114(3) . . ?
C60A C59A H58C 150.8 . . ?
C58A C59A H59A 108.7 . . ?
C60A C59A H59A 108.7 . . ?
H58C C59A H59A 76.7 . . ?
C58A C59A H59B 108.7 . . ?
C60A C59A H59B 108.7 . . ?
H58C C59A H59B 96.2 . . ?
H59A C59A H59B 107.6 . . ?
O16 C61A C62A 108.0(14) . . ?
O16 C61A H61A 110.1 . . ?
C62A C61A H61A 110.1 . . ?
O16 C61A H61B 110.1 . . ?
C62A C61A H61B 110.1 . . ?
H61A C61A H61B 108.4 . . ?
C61A C62A C63A 113.0(15) . . ?
C61A C62A H62B 109.0 . . ?
C63A C62A H62B 109.0 . . ?
C61A C62A H62A 109.0 . . ?
C63A C62A H62A 109.0 . . ?
H62B C62A H62A 107.8 . . ?
C62A C63A C64A 110.6(16) . . ?
C62A C63A H63A 109.5 . . ?
C64A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
C64A C63A H63B 109.5 . . ?
H63A C63A H63B 108.1 . . ?
C63A C64A H64B 109.5 . . ?
C63A C64A H64A 109.5 . . ?
H64B C64A H64A 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
O17 C65A C66A 106.8(13) . . ?
O17 C65A H65A 110.4 . . ?
C66A C65A H65A 110.4 . . ?
O17 C65A H65B 110.4 . . ?
C66A C65A H65B 110.4 . . ?
H65A C65A H65B 108.6 . . ?
C65A C66A C67A 112.3(15) . . ?
C65A C66A H66B 109.1 . . ?
C67A C66A H66B 109.1 . . ?
C65A C66A H66A 109.1 . . ?
C67A C66A H66A 109.1 . . ?
H66B C66A H66A 107.9 . . ?
C66A C67A C68A 111.1(15) . . ?
C66A C67A H67A 109.4 . . ?
C68A C67A H67A 109.4 . . ?
C66A C67A H67B 109.4 . . ?
C68A C67A H67B 109.4 . . ?
H67A C67A H67B 108.0 . . ?
C67A C68A H68B 109.5 . . ?
C67A C68A H68A 109.5 . . ?
H68B C68A H68A 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
O18 C69A C70A 106.6(12) . . ?
O18 C69A H69B 110.4 . . ?
C70A C69A H69B 110.4 . . ?
O18 C69A H69A 110.4 . . ?
C70A C69A H69A 110.4 . . ?
H69B C69A H69A 108.6 . . ?
C71A C70A C69A 110.7(13) . . ?
C71A C70A H70B 109.5 . . ?
C69A C70A H70B 109.5 . . ?
C71A C70A H70A 109.5 . . ?
C69A C70A H70A 109.5 . . ?
H70B C70A H70A 108.1 . . ?
C70A C71A C72A 110.9(14) . . ?
C70A C71A H71B 109.5 . . ?
C72A C71A H71B 109.5 . . ?
C70A C71A H71A 109.5 . . ?
C72A C71A H71A 109.5 . . ?
H71B C71A H71A 108.0 . . ?
C71A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71A C72A H72A 109.5 . . ?
H72B C72A H72A 109.5 . . ?
H72C C72A H72A 109.5 . . ?
O19 C73A C74C 117(2) . . ?
O19 C73A C74A 90(2) . . ?
O19 C73A H73A 113.6 . . ?
C74C C73A H73A 104.8 . . ?
C74A C73A H73A 113.6 . . ?
O19 C73A H73B 113.6 . . ?
C74C C73A H73B 95.9 . . ?
C74A C73A H73B 113.6 . . ?
H73A C73A H73B 110.8 . . ?
O19 C73A H73C 108.2 . . ?
C74C C73A H73C 107.8 . . ?
C74A C73A H73C 114.2 . . ?
H73B C73A H73C 114.5 . . ?
O19 C73A H73D 108.6 . . ?
C74C C73A H73D 108.3 . . ?
C74A C73A H73D 126.0 . . ?
H73A C73A H73D 104.2 . . ?
H73C C73A H73D 107.0 . . ?
C75A C74A C73A 111(3) . . ?
C75A C74A H74A 109.4 . . ?
C73A C74A H74A 109.4 . . ?
C75A C74A H74B 109.4 . . ?
C73A C74A H74B 109.4 . . ?
H74A C74A H74B 108.0 . . ?
C76A C75A C74A 111(4) . . ?
C76A C75A H75B 109.5 . . ?
C74A C75A H75B 109.5 . . ?
C76A C75A H75A 109.5 . . ?
C74A C75A H75A 109.5 . . ?
H75B C75A H75A 108.1 . . ?
O20 C77A C78A 104.6(14) . . ?
O20 C77A H77B 110.8 . . ?
C78A C77A H77B 110.8 . . ?
O20 C77A H77A 110.8 . . ?
C78A C77A H77A 110.8 . . ?
H77B C77A H77A 108.9 . . ?
C79A C78A C77A 110.1(17) . . ?
C79A C78A H78B 109.6 . . ?
C77A C78A H78B 109.6 . . ?
C79A C78A H78A 109.6 . . ?
C77A C78A H78A 109.6 . . ?
H78B C78A H78A 108.2 . . ?
C78A C79A C80A 107.5(18) . . ?
C78A C79A H79B 110.2 . . ?
C80A C79A H79B 110.2 . . ?
C78A C79A H79A 110.2 . . ?
C80A C79A H79A 110.2 . . ?
H79B C79A H79A 108.5 . . ?
C79A C80A H80C 109.5 . . ?
C79A C80A H80B 109.5 . . ?
H80C C80A H80B 109.5 . . ?
C79A C80A H80A 109.5 . . ?
H80C C80A H80A 109.5 . . ?
H80B C80A H80A 109.5 . . ?
O21 C81A C82A 102.2(14) . . ?
O21 C81A H81A 111.3 . . ?
C82A C81A H81A 111.3 . . ?
O21 C81A H81B 111.3 . . ?
C82A C81A H81B 111.3 . . ?
H81A C81A H81B 109.2 . . ?
C83A C82A C81A 111.5(18) . . ?
C83A C82A H82A 109.3 . . ?
C81A C82A H82A 109.3 . . ?
C83A C82A H82B 109.3 . . ?
C81A C82A H82B 109.3 . . ?
H82A C82A H82B 108.0 . . ?
C82A C83A C84A 112.1(19) . . ?
C82A C83A H83A 109.2 . . ?
C84A C83A H83A 109.2 . . ?
C82A C83A H83B 109.2 . . ?
C84A C83A H83B 109.2 . . ?
H83A C83A H83B 107.9 . . ?
C83A C84A H84C 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84C C84A H84B 109.5 . . ?
C83A C84A H84A 109.5 . . ?
H84C C84A H84A 109.5 . . ?
H84B C84A H84A 109.5 . . ?
O22 C85A C86A 104.8(12) . . ?
O22 C85A H85B 110.8 . . ?
C86A C85A H85B 110.8 . . ?
O22 C85A H85A 110.8 . . ?
C86A C85A H85A 110.8 . . ?
H85B C85A H85A 108.9 . . ?
C87A C86A C85A 109.5(13) . . ?
C87A C86A H86B 109.8 . . ?
C85A C86A H86B 109.8 . . ?
C87A C86A H86A 109.8 . . ?
C85A C86A H86A 109.8 . . ?
H86B C86A H86A 108.2 . . ?
C86A C87A C88A 107.8(15) . . ?
C86A C87A H87B 110.1 . . ?
C88A C87A H87B 110.1 . . ?
C86A C87A H87A 110.1 . . ?
C88A C87A H87A 110.1 . . ?
H87B C87A H87A 108.5 . . ?
C87A C88A H88C 109.5 . . ?
C87A C88A H88A 109.5 . . ?
H88C C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
H88C C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
O23 C89A C90A 108.9(19) . . ?
O23 C89A C90C 102(3) . . ?
C90A C89A C90C 51(3) . . ?
O23 C89A H89A 109.9 . . ?
C90A C89A H89A 109.9 . . ?
C90C C89A H89A 65.1 . . ?
O23 C89A H89B 109.9 . . ?
C90A C89A H89B 109.9 . . ?
C90C C89A H89B 147.4 . . ?
H89A C89A H89B 108.3 . . ?
O23 C89A H89C 105.6 . . ?
C90A C89A H89C 145.1 . . ?
C90C C89A H89C 126.1 . . ?
H89A C89A H89C 62.2 . . ?
H89B C89A H89C 51.0 . . ?
O23 C89A H89D 112.8 . . ?
C90A C89A H89D 52.3 . . ?
C90C C89A H89D 102.2 . . ?
H89A C89A H89D 137.2 . . ?
H89B C89A H89D 59.5 . . ?
H89C C89A H89D 108.2 . . ?
C91A C90A C89A 108(3) . . ?
C91A C90A H89D 148.3 . . ?
C91A C90A H90A 110.1 . . ?
C89A C90A H90A 110.1 . . ?
H89D C90A H90A 87.8 . . ?
C91A C90A H90B 110.1 . . ?
C89A C90A H90B 110.1 . . ?
H89D C90A H90B 87.2 . . ?
H90A C90A H90B 108.4 . . ?
C90A C91A C92A 110(3) . . ?
C90A C91A H91A 109.7 . . ?
C92A C91A H91A 109.7 . . ?
C90A C91A H91B 109.7 . . ?
C92A C91A H91B 109.7 . . ?
H91A C91A H91B 108.2 . . ?
O24 C93A C94A 105.5(14) . . ?
O24 C93A H93B 110.6 . . ?
C94A C93A H93B 110.6 . . ?
O24 C93A H93A 110.6 . . ?
C94A C93A H93A 110.6 . . ?
H93B C93A H93A 108.8 . . ?
C95A C94A C93A 110.8(16) . . ?
C95A C94A H94B 109.5 . . ?
C93A C94A H94B 109.5 . . ?
C95A C94A H94A 109.5 . . ?
C93A C94A H94A 109.5 . . ?
H94B C94A H94A 108.1 . . ?
C94A C95A C96A 110.7(18) . . ?
C94A C95A H95B 109.5 . . ?
C96A C95A H95B 109.5 . . ?
C94A C95A H95A 109.5 . . ?
C96A C95A H95A 109.5 . . ?
H95B C95A H95A 108.1 . . ?
C95A C96A H96C 109.5 . . ?
C95A C96A H96B 109.5 . . ?
H96C C96A H96B 109.5 . . ?
C95A C96A H96A 109.5 . . ?
H96C C96A H96A 109.5 . . ?
H96B C96A H96A 109.5 . . ?
O25 C1B C2B 108.1(12) . . ?
O25 C1B H1BA 110.1 . . ?
C2B C1B H1BA 110.1 . . ?
O25 C1B H1BB 110.1 . . ?
C2B C1B H1BB 110.1 . . ?
H1BA C1B H1BB 108.4 . . ?
C3B C2B C1B 115.5(14) . . ?
C3B C2B H2BA 108.4 . . ?
C1B C2B H2BA 108.4 . . ?
C3B C2B H2BB 108.4 . . ?
C1B C2B H2BB 108.4 . . ?
H2BA C2B H2BB 107.5 . . ?
C2B C3B C4B 112.1(15) . . ?
C2B C3B H3BA 109.2 . . ?
C4B C3B H3BA 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
H4BB C4B H4BA 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
O26 C5B C6B 107.6(14) . . ?
O26 C5B H5BB 110.2 . . ?
C6B C5B H5BB 110.2 . . ?
O26 C5B H5BA 110.2 . . ?
C6B C5B H5BA 110.2 . . ?
H5BB C5B H5BA 108.5 . . ?
C5B C6B C7B 110.2(15) . . ?
C5B C6B H6BA 109.6 . . ?
C7B C6B H6BA 109.6 . . ?
C5B C6B H6BB 109.6 . . ?
C7B C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.1 . . ?
C6B C7B C8B 109.8(16) . . ?
C6B C7B H7BB 109.7 . . ?
C8B C7B H7BB 109.7 . . ?
C6B C7B H7BA 109.7 . . ?
C8B C7B H7BA 109.7 . . ?
H7BB C7B H7BA 108.2 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
H8BB C8B H8BA 109.5 . . ?
H8BC C8B H8BA 109.5 . . ?
O27 C9B C10B 107.8(15) . . ?
O27 C9B H9BA 110.2 . . ?
C10B C9B H9BA 110.2 . . ?
O27 C9B H9BB 110.2 . . ?
C10B C9B H9BB 110.2 . . ?
H9BA C9B H9BB 108.5 . . ?
C11B C10B C9B 113.2(19) . . ?
C11B C10B H10C 108.9 . . ?
C9B C10B H10C 108.9 . . ?
C11B C10B H10B 108.9 . . ?
C9B C10B H10B 108.9 . . ?
H10C C10B H10B 107.7 . . ?
C10B C11B C12D 112(3) . . ?
C10B C11B C12B 109(3) . . ?
C12D C11B C12B 91(3) . . ?
C10B C11B H11D 109.9 . . ?
C12B C11B H11D 109.9 . . ?
C10B C11B H11C 109.9 . . ?
C12D C11B H11C 122.6 . . ?
C12B C11B H11C 109.9 . . ?
H11D C11B H11C 108.3 . . ?
C10B C11B H11E 110.4 . . ?
C12D C11B H11E 110.6 . . ?
C12B C11B H11E 122.2 . . ?
H11D C11B H11E 94.3 . . ?
C10B C11B H11F 108.2 . . ?
C12D C11B H11F 107.7 . . ?
H11D C11B H11F 125.4 . . ?
H11C C11B H11F 93.5 . . ?
H11E C11B H11F 107.4 . . ?
C11B C12B H11F 27.8 . . ?
C11B C12B H12D 109.5 . . ?
H11F C12B H12D 107.2 . . ?
C11B C12B H12C 109.5 . . ?
H11F C12B H12C 85.0 . . ?
H12D C12B H12C 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H11F C12B H12B 132.5 . . ?
H12D C12B H12B 109.5 . . ?
H12C C12B H12B 109.5 . . ?
O28 C13B C14B 105.2(13) . . ?
O28 C13B H13B 110.7 . . ?
C14B C13B H13B 110.7 . . ?
O28 C13B H13A 110.7 . . ?
C14B C13B H13A 110.7 . . ?
H13B C13B H13A 108.8 . . ?
C15B C14B C13B 111.6(14) . . ?
C15B C14B H14B 109.3 . . ?
C13B C14B H14B 109.3 . . ?
C15B C14B H14A 109.3 . . ?
C13B C14B H14A 109.3 . . ?
H14B C14B H14A 108.0 . . ?
C16B C15B C14B 112.3(14) . . ?
C16B C15B H15A 109.2 . . ?
C14B C15B H15A 109.2 . . ?
C16B C15B H15B 109.2 . . ?
C14B C15B H15B 109.2 . . ?
H15A C15B H15B 107.9 . . ?
C15B C16B H16C 109.5 . . ?
C15B C16B H16B 109.5 . . ?
H16C C16B H16B 109.5 . . ?
C15B C16B H16A 109.5 . . ?
H16C C16B H16A 109.5 . . ?
H16B C16B H16A 109.5 . . ?
O29 C17B C18B 104.1(14) . . ?
O29 C17B H17A 110.9 . . ?
C18B C17B H17A 110.9 . . ?
O29 C17B H17B 110.9 . . ?
C18B C17B H17B 110.9 . . ?
H17A C17B H17B 109.0 . . ?
C19D C18B C17B 117(2) . . ?
C19D C18B C19B 71(2) . . ?
C17B C18B C19B 113.6(19) . . ?
C17B C18B H18B 108.8 . . ?
C19B C18B H18B 108.8 . . ?
C19D C18B H18A 129.7 . . ?
C17B C18B H18A 108.8 . . ?
C19B C18B H18A 108.8 . . ?
H18B C18B H18A 107.7 . . ?
C19D C18B H18D 108.5 . . ?
C17B C18B H18D 108.4 . . ?
H18B C18B H18D 139.9 . . ?
H18A C18B H18D 73.3 . . ?
C19D C18B H18C 107.5 . . ?
C17B C18B H18C 107.9 . . ?
C19B C18B H18C 133.7 . . ?
H18B C18B H18C 74.7 . . ?
H18D C18B H18C 107.1 . . ?
C18B C19B C20B 112(3) . . ?
C20B C19B H18D 109.6 . . ?
C18B C19B H19A 109.2 . . ?
C20B C19B H19A 109.2 . . ?
H18D C19B H19A 73.2 . . ?
C18B C19B H19B 109.2 . . ?
C20B C19B H19B 109.2 . . ?
H18D C19B H19B 138.1 . . ?
H19A C19B H19B 107.9 . . ?
O30 C21B C22B 106.2(12) . . ?
O30 C21B H21B 110.5 . . ?
C22B C21B H21B 110.5 . . ?
O30 C21B H21A 110.5 . . ?
C22B C21B H21A 110.5 . . ?
H21B C21B H21A 108.7 . . ?
C21B C22B C23B 110.8(13) . . ?
C21B C22B H22A 109.5 . . ?
C23B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C23B C22B H22B 109.5 . . ?
H22A C22B H22B 108.1 . . ?
C24B C23B C22B 111.7(14) . . ?
C24B C23B H23A 109.3 . . ?
C22B C23B H23A 109.3 . . ?
C24B C23B H23B 109.3 . . ?
C22B C23B H23B 109.3 . . ?
H23A C23B H23B 107.9 . . ?
C23B C24B H24C 109.5 . . ?
C23B C24B H24A 109.5 . . ?
H24C C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24C C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
O31 C25B C26B 108.7(13) . . ?
O31 C25B H25A 110.0 . . ?
C26B C25B H25A 110.0 . . ?
O31 C25B H25B 110.0 . . ?
C26B C25B H25B 110.0 . . ?
H25A C25B H25B 108.3 . . ?
C27B C26B C25B 114.8(15) . . ?
C27B C26B H26A 108.6 . . ?
C25B C26B H26A 108.6 . . ?
C27B C26B H26B 108.6 . . ?
C25B C26B H26B 108.6 . . ?
H26A C26B H26B 107.5 . . ?
C26B C27B C28B 114.3(16) . . ?
C26B C27B H27A 108.7 . . ?
C28B C27B H27A 108.7 . . ?
C26B C27B H27B 108.7 . . ?
C28B C27B H27B 108.7 . . ?
H27A C27B H27B 107.6 . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
H28A C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
O32 C29B C30D 107(3) . . ?
O32 C29B C30B 114(2) . . ?
O32 C29B H29A 108.7 . . ?
C30D C29B H29A 72.1 . . ?
C30B C29B H29A 108.7 . . ?
O32 C29B H29B 108.7 . . ?
C30D C29B H29B 142.5 . . ?
C30B C29B H29B 108.7 . . ?
H29A C29B H29B 107.6 . . ?
O32 C29B H29D 110.7 . . ?
C30D C29B H29D 109.9 . . ?
C30B C29B H29D 132.7 . . ?
H29B C29B H29D 68.7 . . ?
O32 C29B H29C 110.4 . . ?
C30D C29B H29C 110.6 . . ?
C30B C29B H29C 68.5 . . ?
H29A C29B H29C 137.8 . . ?
H29B C29B H29C 43.9 . . ?
H29D C29B H29C 108.6 . . ?
C31B C30B C29B 107(3) . . ?
C31B C30B H29C 144.8 . . ?
C31B C30B H30A 110.2 . . ?
C29B C30B H30A 110.2 . . ?
H29C C30B H30A 92.6 . . ?
C31B C30B H30B 110.2 . . ?
C29B C30B H30B 110.2 . . ?
H29C C30B H30B 86.0 . . ?
H30A C30B H30B 108.5 . . ?
C32B C31B C30B 111(4) . . ?
C32B C31B H31B 109.4 . . ?
C30B C31B H31B 109.4 . . ?
C32B C31B H31A 109.4 . . ?
C30B C31B H31A 109.4 . . ?
H31B C31B H31A 108.0 . . ?
C6A C7C C8C 111(5) . . ?
C6A C7C H7CA 109.4 . . ?
C8C C7C H7CA 109.4 . . ?
C6A C7C H7CB 109.4 . . ?
C8C C7C H7CB 109.4 . . ?
H7CA C7C H7CB 108.0 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C8C H8CA 109.5 . . ?
H8CB C8C H8CA 109.5 . . ?
H8CC C8C H8CA 109.5 . . ?
C18A C19C C20C 111(6) . . ?
C18A C19C H19H 109.5 . . ?
C20C C19C H19H 109.5 . . ?
C18A C19C H19G 109.5 . . ?
C20C C19C H19G 109.5 . . ?
H19H C19C H19G 108.1 . . ?
C19C C20C H20J 109.5 . . ?
C19C C20C H20L 109.5 . . ?
H20J C20C H20L 109.5 . . ?
C19C C20C H20K 109.5 . . ?
H20J C20C H20K 109.5 . . ?
H20L C20C H20K 109.5 . . ?
C30A C31C C32C 111(4) . . ?
C30A C31C H31G 109.5 . . ?
C32C C31C H31G 109.5 . . ?
C30A C31C H31H 109.5 . . ?
C32C C31C H31H 109.5 . . ?
H31G C31C H31H 108.1 . . ?
C31C C32C H32J 109.5 . . ?
C31C C32C H32K 109.5 . . ?
H32J C32C H32K 109.5 . . ?
C31C C32C H32L 109.5 . . ?
H32J C32C H32L 109.5 . . ?
H32K C32C H32L 109.5 . . ?
C46A C47C C48C 106(7) . . ?
C46A C47C H47C 110.6 . . ?
C48C C47C H47C 110.6 . . ?
C46A C47C H47D 110.6 . . ?
C48C C47C H47D 110.6 . . ?
H47C C47C H47D 108.7 . . ?
C47C C48C H48D 109.5 . . ?
C47C C48C H48F 109.5 . . ?
H48D C48C H48F 109.5 . . ?
C47C C48C H48E 109.5 . . ?
H48D C48C H48E 109.5 . . ?
H48F C48C H48E 109.5 . . ?
C51C C50C C49A 112(6) . . ?
C51C C50C H50D 109.1 . . ?
C49A C50C H50D 109.1 . . ?
C51C C50C H50C 109.1 . . ?
C49A C50C H50C 109.1 . . ?
H50D C50C H50C 107.8 . . ?
C50C C51C C52C 112(6) . . ?
C50C C51C H51D 109.1 . . ?
C52C C51C H51D 109.1 . . ?
C50C C51C H51C 109.1 . . ?
C52C C51C H51C 109.1 . . ?
H51D C51C H51C 107.9 . . ?
C51C C52C H52D 109.5 . . ?
C51C C52C H52F 109.5 . . ?
H52D C52C H52F 109.5 . . ?
C51C C52C H52E 109.5 . . ?
H52D C52C H52E 109.5 . . ?
H52F C52C H52E 109.5 . . ?
C58A C59C C60C 111(5) . . ?
C58A C59C H59D 109.5 . . ?
C60C C59C H59D 109.5 . . ?
C58A C59C H59C 109.5 . . ?
C60C C59C H59C 109.5 . . ?
H59D C59C H59C 108.0 . . ?
C59C C60C H60F 109.5 . . ?
C59C C60C H60D 109.5 . . ?
H60F C60C H60D 109.5 . . ?
C59C C60C H60E 109.5 . . ?
H60F C60C H60E 109.5 . . ?
H60D C60C H60E 109.5 . . ?
C75C C74C C73A 112(3) . . ?
C75C C74C H74C 109.3 . . ?
C73A C74C H74C 109.3 . . ?
C75C C74C H74D 109.3 . . ?
C73A C74C H74D 109.3 . . ?
H74C C74C H74D 107.9 . . ?
C74C C75C C76C 112(3) . . ?
C74C C75C H75C 109.3 . . ?
C76C C75C H75C 109.3 . . ?
C74C C75C H75D 109.3 . . ?
C76C C75C H75D 109.3 . . ?
H75C C75C H75D 107.9 . . ?
C75C C76C H76E 109.5 . . ?
C75C C76C H76F 109.5 . . ?
H76E C76C H76F 109.5 . . ?
C75C C76C H76D 109.5 . . ?
H76E C76C H76D 109.5 . . ?
H76F C76C H76D 109.5 . . ?
C89A C90C C91C 110(5) . . ?
C89A C90C H90C 109.6 . . ?
C91C C90C H90C 109.6 . . ?
C89A C90C H90D 109.6 . . ?
C91C C90C H90D 109.6 . . ?
H90C C90C H90D 108.1 . . ?
C90C C91C C92C 111(6) . . ?
C90C C91C H91C 109.4 . . ?
C92C C91C H91C 109.4 . . ?
C90C C91C H91D 109.4 . . ?
C92C C91C H91D 109.4 . . ?
H91C C91C H91D 108.0 . . ?
C91C C92C H92D 109.5 . . ?
C91C C92C H92E 109.5 . . ?
H92D C92C H92E 109.5 . . ?
C91C C92C H92F 109.5 . . ?
H92D C92C H92F 109.5 . . ?
H92E C92C H92F 109.5 . . ?
O36 C1D H1DA 109.5 . . ?
O36 C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
O36 C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O35 C2D H2DB 109.5 . . ?
O35 C2D H2DA 109.5 . . ?
H2DB C2D H2DA 109.5 . . ?
O35 C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
O34 C3D H3DB 109.5 . . ?
O34 C3D H3DA 109.5 . . ?
H3DB C3D H3DA 109.5 . . ?
O34 C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
O33 C5D H5DA 109.5 . . ?
O33 C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
O33 C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DC C5D H5DB 109.5 . . ?
O37 C6D H6DC 109.5 . . ?
O37 C6D H6DB 109.5 . . ?
H6DC C6D H6DB 109.5 . . ?
O37 C6D H6DA 109.5 . . ?
H6DC C6D H6DA 109.5 . . ?
H6DB C6D H6DA 109.5 . . ?
O38 C7D H7DB 109.5 . . ?
O38 C7D H7DA 109.5 . . ?
H7DB C7D H7DA 109.5 . . ?
O38 C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
O39 C8D H8DA 109.5 . . ?
O39 C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
O39 C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C11B C12D H12E 109.5 . . ?
C11B C12D H12G 109.5 . . ?
H12E C12D H12G 109.5 . . ?
C11B C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
H12G C12D H12F 109.5 . . ?
C18B C19D C20D 110(4) . . ?
C18B C19D H19D 109.7 . . ?
C20D C19D H19D 109.7 . . ?
C18B C19D H19C 109.7 . . ?
C20D C19D H19C 109.7 . . ?
H19D C19D H19C 108.2 . . ?
C19D C20D H20F 109.5 . . ?
C19D C20D H20E 109.5 . . ?
H20F C20D H20E 109.5 . . ?
C19D C20D H20D 109.5 . . ?
H20F C20D H20D 109.5 . . ?
H20E C20D H20D 109.5 . . ?
C31D C30D C29B 110(5) . . ?
C31D C30D H30D 109.7 . . ?
C29B C30D H30D 109.7 . . ?
C31D C30D H30C 109.7 . . ?
C29B C30D H30C 109.7 . . ?
H30D C30D H30C 108.2 . . ?
C32D C31D C30D 115(5) . . ?
C32D C31D H31C 108.6 . . ?
C30D C31D H31C 108.6 . . ?
C32D C31D H31D 108.6 . . ?
C30D C31D H31D 108.6 . . ?
H31C C31D H31D 107.6 . . ?
C31D C32D H32E 109.5 . . ?
C31D C32D H32D 109.5 . . ?
H32E C32D H32D 109.5 . . ?
C31D C32D H32F 109.5 . . ?
H32E C32D H32F 109.5 . . ?
H32D C32D H32F 109.5 . . ?
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
Dy1 N16 2.361(14) . ?
Dy1 N12 2.365(13) . ?
Dy1 N10 2.370(13) . ?
Dy1 N14 2.377(14) . ?
Dy1 N8 2.535(13) . ?
Dy1 N6 2.568(13) . ?
Dy1 N2 2.578(13) . ?
Dy1 N4 2.590(13) . ?
Dy1 Cd1 3.3296(12) . ?
Dy2 N32 2.353(12) . ?
Dy2 N28 2.373(12) . ?
Dy2 N30 2.374(12) . ?
Dy2 N26 2.389(12) . ?
Dy2 N20 2.539(12) . ?
Dy2 N22 2.540(12) . ?
Dy2 N24 2.577(12) . ?
Dy2 N18 2.603(12) . ?
Dy2 Cd2 3.3211(10) . ?
Cd1 N4 2.428(13) 2_656 ?
Cd1 N4 2.428(13) . ?
Cd1 N2 2.524(13) . ?
Cd1 N2 2.524(13) 2_656 ?
Cd1 N6 2.547(14) 2_656 ?
Cd1 N6 2.547(14) . ?
Cd1 N8 2.587(13) . ?
Cd1 N8 2.587(13) 2_656 ?
Cd1 Dy1 3.3296(12) 2_656 ?
Cd2 N18 2.384(12) . ?
Cd2 N18 2.384(12) 2 ?
Cd2 N24 2.511(12) 2 ?
Cd2 N24 2.511(12) . ?
Cd2 N20 2.513(12) . ?
Cd2 N20 2.513(12) 2 ?
Cd2 N22 2.673(12) 2 ?
Cd2 N22 2.673(12) . ?
Cd2 Dy2 3.3211(10) 2 ?
N1 C32 1.303(18) . ?
N1 C1 1.313(17) . ?
N2 C8 1.361(18) . ?
N2 C1 1.430(18) . ?
N3 C9 1.317(17) . ?
N3 C8 1.324(18) . ?
N4 C16 1.400(18) . ?
N4 C9 1.410(18) . ?
N5 C16 1.296(18) . ?
N5 C17 1.323(19) . ?
N6 C24 1.375(19) . ?
N6 C17 1.386(18) . ?
N7 C25 1.313(17) . ?
N7 C24 1.33(2) . ?
N8 C32 1.406(18) . ?
N8 C25 1.418(18) . ?
N9 C33 1.336(19) . ?
N9 C64 1.339(18) . ?
N10 C33 1.372(18) . ?
N10 C40 1.402(18) . ?
N11 C40 1.340(18) . ?
N11 C41 1.358(18) . ?
N12 C41 1.370(18) . ?
N12 C48 1.380(18) . ?
N13 C49 1.31(2) . ?
N13 C48 1.328(19) . ?
N14 C49 1.393(19) . ?
N14 C56 1.39(2) . ?
N15 C56 1.32(2) . ?
N15 C57 1.362(19) . ?
N16 C57 1.361(19) . ?
N16 C64 1.371(18) . ?
N17 C65 1.299(16) . ?
N17 C96 1.336(18) . ?
N18 C72 1.378(16) . ?
N18 C65 1.407(17) . ?
N19 C72 1.317(16) . ?
N19 C73 1.326(17) . ?
N20 C80 1.395(17) . ?
N20 C73 1.404(17) . ?
N21 C81 1.321(17) . ?
N21 C80 1.334(18) . ?
N22 C88 1.393(17) . ?
N22 C81 1.399(17) . ?
N23 C89 1.315(17) . ?
N23 C88 1.322(17) . ?
N24 C89 1.398(17) . ?
N24 C96 1.408(17) . ?
N25 C97 1.327(17) . ?
N25 C128 1.334(17) . ?
N26 C97 1.376(17) . ?
N26 C104 1.406(17) . ?
N27 C105 1.328(18) . ?
N27 C104 1.347(17) . ?
N28 C112 1.350(18) . ?
N28 C105 1.371(17) . ?
N29 C112 1.323(18) . ?
N29 C113 1.340(17) . ?
N30 C120 1.387(17) . ?
N30 C113 1.391(18) . ?
N31 C121 1.336(18) . ?
N31 C120 1.349(17) . ?
N32 C121 1.362(17) . ?
N32 C128 1.376(17) . ?
O1 C4 1.383(17) . ?
O1 C1A 1.43(2) . ?
O2 C5 1.382(18) . ?
O2 C5A 1.433(19) . ?
O3 C12 1.376(18) . ?
O3 C9A 1.423(19) . ?
O4 C13 1.382(18) . ?
O4 C13A 1.45(2) . ?
O5 C20 1.368(18) . ?
O5 C17A 1.42(2) . ?
O6 C21 1.35(2) . ?
O6 C21A 1.40(2) . ?
O7 C28 1.356(17) . ?
O7 C25A 1.424(17) . ?
O8 C29 1.350(17) . ?
O8 C29A 1.456(18) . ?
O9 C36 1.377(17) . ?
O9 C33A 1.436(18) . ?
O10 C37 1.403(17) . ?
O10 C37A 1.414(18) . ?
O11 C44 1.377(18) . ?
O11 C41A 1.439(17) . ?
O12 C45 1.374(18) . ?
O12 C45A 1.457(18) . ?
O13 C52 1.36(2) . ?
O13 C49A 1.44(2) . ?
O14 C53A 1.40(2) . ?
O14 C53 1.41(2) . ?
O15 C60 1.374(19) . ?
O15 C57A 1.451(19) . ?
O16 C61 1.394(18) . ?
O16 C61A 1.418(18) . ?
O17 C68 1.377(16) . ?
O17 C65A 1.459(17) . ?
O18 C69 1.354(17) . ?
O18 C69A 1.441(17) . ?
O19 C76 1.407(17) . ?
O19 C73A 1.43(2) . ?
O20 C77 1.364(17) . ?
O20 C77A 1.404(19) . ?
O21 C84 1.376(17) . ?
O21 C81A 1.412(19) . ?
O22 C85 1.356(17) . ?
O22 C85A 1.430(17) . ?
O23 C92 1.381(18) . ?
O23 C89A 1.48(2) . ?
O24 C93 1.348(18) . ?
O24 C93A 1.41(2) . ?
O25 C100 1.393(17) . ?
O25 C1B 1.417(16) . ?
O26 C101 1.371(17) . ?
O26 C5B 1.446(18) . ?
O27 C108 1.352(17) . ?
O27 C9B 1.437(19) . ?
O28 C109 1.365(18) . ?
O28 C13B 1.405(18) . ?
O29 C116 1.382(17) . ?
O29 C17B 1.434(18) . ?
O30 C117 1.356(17) . ?
O30 C21B 1.429(17) . ?
O31 C124 1.384(17) . ?
O31 C25B 1.433(18) . ?
O32 C29B 1.29(2) . ?
O32 C125 1.354(18) . ?
O33 C5D 1.54(3) . ?
O33 H33 0.8400 . ?
O34 C3D 1.44(2) . ?
O34 H34 0.8400 . ?
O35 C2D 1.41(2) . ?
O35 H35C 0.8400 . ?
O36 C1D 1.43(2) . ?
O36 H36 0.8400 . ?
O37 C6D 1.42(2) . ?
O37 H37 0.8400 . ?
O38 C7D 1.44(4) . ?
O38 H38C 0.8400 . ?
O39 C8D 1.45(3) . ?
O39 H39 0.8400 . ?
C1 C2 1.47(2) . ?
C2 C3 1.388(19) . ?
C2 C7 1.39(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C5 C6 1.40(2) . ?
C6 C7 1.39(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.48(2) . ?
C9 C10 1.46(2) . ?
C10 C11 1.38(2) . ?
C10 C15 1.43(2) . ?
C11 C12 1.40(2) . ?
C11 H11G 0.9500 . ?
C12 C13 1.44(2) . ?
C13 C14 1.36(2) . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.44(2) . ?
C17 C18 1.45(2) . ?
C18 C23 1.38(2) . ?
C18 C19 1.43(2) . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.43(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.46(2) . ?
C25 C26 1.45(2) . ?
C26 C31 1.39(2) . ?
C26 C27 1.40(2) . ?
C27 C28 1.36(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.42(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.36(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.47(2) . ?
C33 C34 1.46(2) . ?
C34 C35 1.38(2) . ?
C34 C39 1.39(2) . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.41(2) . ?
C37 C38 1.40(2) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.49(2) . ?
C41 C42 1.44(2) . ?
C42 C43 1.39(2) . ?
C42 C47 1.42(2) . ?
C43 C44 1.39(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.40(2) . ?
C45 C46 1.37(2) . ?
C46 C47 1.36(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.45(2) . ?
C49 C50 1.46(2) . ?
C50 C55 1.38(2) . ?
C50 C51 1.39(2) . ?
C51 C52 1.40(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.39(3) . ?
C53 C54 1.40(2) . ?
C54 C55 1.36(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.50(2) . ?
C57 C58 1.46(2) . ?
C58 C59 1.39(2) . ?
C58 C63 1.41(2) . ?
C59 C60 1.34(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.44(2) . ?
C61 C62 1.39(2) . ?
C62 C63 1.41(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.39(2) . ?
C65 C66 1.434(19) . ?
C66 C67 1.411(18) . ?
C66 C71 1.412(18) . ?
C67 C68 1.359(19) . ?
C67 H67 0.9500 . ?
C68 C69 1.40(2) . ?
C69 C70 1.410(19) . ?
C70 C71 1.384(19) . ?
C70 H70 0.9500 . ?
C71 C72 1.466(18) . ?
C73 C74 1.429(19) . ?
C74 C79 1.40(2) . ?
C74 C75 1.40(2) . ?
C75 C76 1.33(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.38(2) . ?
C77 C78 1.41(2) . ?
C78 C79 1.396(19) . ?
C78 H78 0.9500 . ?
C79 C80 1.431(19) . ?
C81 C82 1.441(19) . ?
C82 C87 1.388(19) . ?
C82 C83 1.402(19) . ?
C83 C84 1.37(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.43(2) . ?
C85 C86 1.37(2) . ?
C86 C87 1.427(19) . ?
C86 H86 0.9500 . ?
C87 C88 1.445(19) . ?
C89 C90 1.423(19) . ?
C90 C91 1.247(19) . ?
C90 C95 1.40(2) . ?
C91 C92 1.46(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.43(2) . ?
C93 C94 1.37(2) . ?
C94 C95 1.40(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.452(19) . ?
C97 C98 1.464(19) . ?
C98 C103 1.378(19) . ?
C98 C99 1.386(19) . ?
C99 C100 1.343(19) . ?
C99 H99 0.9500 . ?
C100 C101 1.40(2) . ?
C101 C102 1.35(2) . ?
C102 C103 1.415(19) . ?
C102 H10 0.9500 . ?
C103 C104 1.463(19) . ?
C105 C106 1.45(2) . ?
C106 C111 1.37(2) . ?
C106 C107 1.40(2) . ?
C107 C108 1.37(2) . ?
C107 H10A 0.9500 . ?
C108 C109 1.46(2) . ?
C109 C110 1.40(2) . ?
C110 C111 1.38(2) . ?
C110 H11 0.9500 . ?
C111 C112 1.50(2) . ?
C113 C114 1.432(19) . ?
C114 C119 1.393(19) . ?
C114 C115 1.407(19) . ?
C115 C116 1.38(2) . ?
C115 H11A 0.9500 . ?
C116 C117 1.41(2) . ?
C117 C118 1.37(2) . ?
C118 C119 1.388(19) . ?
C118 H11B 0.9500 . ?
C119 C120 1.466(19) . ?
C121 C122 1.443(19) . ?
C122 C127 1.41(2) . ?
C122 C123 1.412(19) . ?
C123 C124 1.39(2) . ?
C123 H12 0.9500 . ?
C124 C125 1.45(2) . ?
C125 C126 1.37(2) . ?
C126 C127 1.377(19) . ?
C126 H12A 0.9500 . ?
C127 C128 1.457(19) . ?
C1A C2A 1.55(2) . ?
C1A H1AB 0.9900 . ?
C1A H1AA 0.9900 . ?
C2A C3A 1.42(2) . ?
C2A H2AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C3A C4A 1.53(2) . ?
C3A H3AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C5A C6A 1.53(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7C 1.52(6) . ?
C6A C7A 1.52(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A H6AC 0.9900 . ?
C6A H6AD 0.9896 . ?
C7A C8A 1.53(4) . ?
C7A H6AC 1.1422 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AB 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C10A 1.50(2) . ?
C9A H9AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C10A C11A 1.51(2) . ?
C10A H10D 0.9900 . ?
C10A H10E 0.9900 . ?
C11A C12A 1.54(2) . ?
C11A H11I 0.9900 . ?
C11A H11H 0.9900 . ?
C12A H12J 0.9800 . ?
C12A H12H 0.9800 . ?
C12A H12I 0.9800 . ?
C13A C14A 1.53(2) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.49(3) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.55(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16E 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.54(2) . ?
C17A H17D 0.9900 . ?
C17A H17C 0.9900 . ?
C18A C19C 1.51(7) . ?
C18A C19A 1.53(4) . ?
C18A H18F 0.9900 . ?
C18A H18E 0.9900 . ?
C18A H18H 0.9898 . ?
C18A H18G 0.9901 . ?
C19A C20A 1.53(4) . ?
C19A H18G 1.0527 . ?
C19A H19F 0.9900 . ?
C19A H19E 0.9900 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C20A H20G 0.9800 . ?
C21A C22A 1.53(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.52(3) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.53(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A C26A 1.51(2) . ?
C25A H25D 0.9900 . ?
C25A H25C 0.9900 . ?
C26A C27A 1.48(2) . ?
C26A H26D 0.9900 . ?
C26A H26C 0.9900 . ?
C27A C28A 1.53(2) . ?
C27A H27D 0.9900 . ?
C27A H27C 0.9900 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C28A H28D 0.9800 . ?
C29A C30A 1.53(2) . ?
C29A H29E 0.9900 . ?
C29A H29F 0.9900 . ?
C30A C31A 1.52(4) . ?
C30A C31C 1.52(4) . ?
C30A H30E 0.9900 . ?
C30A H30F 0.9900 . ?
C31A C32A 1.53(5) . ?
C31A H31E 0.9900 . ?
C31A H31F 0.9900 . ?
C32A H32H 0.9800 . ?
C32A H32I 0.9800 . ?
C32A H32G 0.9800 . ?
C33A C34A 1.53(2) . ?
C33A H33B 0.9900 . ?
C33A H33A 0.9900 . ?
C34A C35A 1.44(2) . ?
C34A H34B 0.9900 . ?
C34A H34A 0.9900 . ?
C35A C36A 1.53(2) . ?
C35A H35B 0.9900 . ?
C35A H35A 0.9900 . ?
C36A H36C 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36A 0.9800 . ?
C37A C38A 1.51(2) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.56(2) . ?
C38A H38B 0.9900 . ?
C38A H38A 0.9900 . ?
C39A C40A 1.55(2) . ?
C39A H39B 0.9900 . ?
C39A H39A 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.52(2) . ?
C41A H41B 0.9900 . ?
C41A H41A 0.9900 . ?
C42A C43A 1.48(2) . ?
C42A H42B 0.9900 . ?
C42A H42A 0.9900 . ?
C43A C44A 1.50(2) . ?
C43A H43B 0.9900 . ?
C43A H43A 0.9900 . ?
C44A H44C 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44A 0.9800 . ?
C45A C46A 1.51(3) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47C 1.54(10) . ?
C46A C47A 1.55(8) . ?
C46A H46B 0.9900 . ?
C46A H46A 0.9900 . ?
C46A H46D 0.9901 . ?
C46A H46C 0.9899 . ?
C47A C48A 1.54(10) . ?
C47A H47B 0.9900 . ?
C47A H47A 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48C 0.9800 . ?
C48A H48B 0.9800 . ?
C49A C50A 1.54(4) . ?
C49A C50C 1.54(6) . ?
C49A H49B 0.9900 . ?
C49A H49A 0.9900 . ?
C49A H49D 0.9899 . ?
C49A H49C 0.9900 . ?
C50A C51A 1.52(5) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.53(4) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52C 0.9800 . ?
C52A H52B 0.9800 . ?
C53A C54A 1.53(2) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.53(3) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.53(2) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A C58A 1.51(2) . ?
C57A H57B 0.9900 . ?
C57A H57A 0.9900 . ?
C58A C59A 1.51(4) . ?
C58A C59C 1.52(6) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A H58C 0.9901 . ?
C58A H58D 0.9898 . ?
C59A C60A 1.53(4) . ?
C59A H58C 1.2707 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A C62A 1.50(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.53(2) . ?
C62A H62B 0.9900 . ?
C62A H62A 0.9900 . ?
C63A C64A 1.55(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64B 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64C 0.9800 . ?
C65A C66A 1.50(2) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.52(2) . ?
C66A H66B 0.9900 . ?
C66A H66A 0.9900 . ?
C67A C68A 1.55(2) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C68A H68B 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68C 0.9800 . ?
C69A C70A 1.522(19) . ?
C69A H69B 0.9900 . ?
C69A H69A 0.9900 . ?
C70A C71A 1.51(2) . ?
C70A H70B 0.9900 . ?
C70A H70A 0.9900 . ?
C71A C72A 1.56(2) . ?
C71A H71B 0.9900 . ?
C71A H71A 0.9900 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72A H72A 0.9800 . ?
C73A C74C 1.53(4) . ?
C73A C74A 1.53(4) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9901 . ?
C74A C75A 1.53(6) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A C76A 1.52(5) . ?
C75A H75B 0.9900 . ?
C75A H75A 0.9900 . ?
C76A H76B 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76C 0.9800 . ?
C77A C78A 1.60(2) . ?
C77A H77B 0.9900 . ?
C77A H77A 0.9900 . ?
C78A C79A 1.41(2) . ?
C78A H78B 0.9900 . ?
C78A H78A 0.9900 . ?
C79A C80A 1.63(2) . ?
C79A H79B 0.9900 . ?
C79A H79A 0.9900 . ?
C80A H80C 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80A 0.9800 . ?
C81A C82A 1.65(2) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C82A C83A 1.53(2) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.63(3) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84C 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84A 0.9800 . ?
C85A C86A 1.58(2) . ?
C85A H85B 0.9900 . ?
C85A H85A 0.9900 . ?
C86A C87A 1.51(2) . ?
C86A H86B 0.9900 . ?
C86A H86A 0.9900 . ?
C87A C88A 1.53(2) . ?
C87A H87B 0.9900 . ?
C87A H87A 0.9900 . ?
C88A H88C 0.9800 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C89A C90A 1.53(3) . ?
C89A C90C 1.53(5) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C89A H89C 0.9899 . ?
C89A H89D 0.9901 . ?
C90A C91A 1.52(4) . ?
C90A H89D 1.2103 . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C91A C92A 1.54(4) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A H92B 0.9800 . ?
C92A H92A 0.9800 . ?
C92A H92C 0.9800 . ?
C93A C94A 1.57(2) . ?
C93A H93B 0.9900 . ?
C93A H93A 0.9900 . ?
C94A C95A 1.43(2) . ?
C94A H94B 0.9900 . ?
C94A H94A 0.9900 . ?
C95A C96A 1.53(2) . ?
C95A H95B 0.9900 . ?
C95A H95A 0.9900 . ?
C96A H96C 0.9800 . ?
C96A H96B 0.9800 . ?
C96A H96A 0.9800 . ?
C1B C2B 1.526(19) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.47(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.54(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BB 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B C6B 1.49(2) . ?
C5B H5BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C6B C7B 1.55(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.55(2) . ?
C7B H7BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C9B C10B 1.53(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.52(3) . ?
C10B H10C 0.9900 . ?
C10B H10B 0.9900 . ?
C11B C12D 1.53(5) . ?
C11B C12B 1.54(5) . ?
C11B H11D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11E 0.9903 . ?
C11B H11F 0.9900 . ?
C12B H11F 0.6769 . ?
C12B H12D 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12B 0.9800 . ?
C13B C14B 1.54(2) . ?
C13B H13B 0.9900 . ?
C13B H13A 0.9900 . ?
C14B C15B 1.53(2) . ?
C14B H14B 0.9900 . ?
C14B H14A 0.9900 . ?
C15B C16B 1.50(2) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C16B H16C 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16A 0.9800 . ?
C17B C18B 1.52(2) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B C19D 1.51(5) . ?
C18B C19B 1.52(3) . ?
C18B H18B 0.9900 . ?
C18B H18A 0.9900 . ?
C18B H18D 0.9901 . ?
C18B H18C 0.9898 . ?
C19B C20B 1.53(4) . ?
C19B H18D 1.0061 . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21B C22B 1.523(19) . ?
C21B H21B 0.9900 . ?
C21B H21A 0.9900 . ?
C22B C23B 1.54(2) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C23B C24B 1.51(2) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C24B H24C 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C25B C26B 1.508(19) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C26B C27B 1.50(2) . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C27B C28B 1.54(2) . ?
C27B H27A 0.9900 . ?
C27B H27B 0.9900 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29B C30D 1.54(5) . ?
C29B C30B 1.55(4) . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B H29D 0.9904 . ?
C29B H29C 0.9900 . ?
C30B C31B 1.54(5) . ?
C30B H30B 0.9900 . ?
C31B C32B 1.53(5) . ?
C31B H31B 0.9900 . ?
C31B H31A 0.9900 . ?
C32B H32B 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32C 0.9800 . ?
C7C C8C 1.53(7) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C19C C20C 1.54(7) . ?
C19C H19H 0.9900 . ?
C19C H19G 0.9900 . ?
C20C H20J 0.9800 . ?
C20C H20L 0.9800 . ?
C20C H20K 0.9800 . ?
C31C C32C 1.54(5) . ?
C31C H31G 0.9900 . ?
C31C H31H 0.9900 . ?
C32C H32J 0.9800 . ?
C32C H32K 0.9800 . ?
C32C H32L 0.9800 . ?
C47C C48C 1.56(10) . ?
C47C H47C 0.9900 . ?
C47C H47D 0.9900 . ?
C48C H48D 0.9800 . ?
C48C H48F 0.9800 . ?
C48C H48E 0.9800 . ?
C50C C51C 1.52(8) . ?
C50C H50D 0.9900 . ?
C50C H50C 0.9900 . ?
C51C C52C 1.53(7) . ?
C51C H51D 0.9900 . ?
C51C H51C 0.9900 . ?
C52C H52D 0.9800 . ?
C52C H52F 0.9800 . ?
C52C H52E 0.9800 . ?
C59C C60C 1.54(7) . ?
C59C H59D 0.9900 . ?
C59C H59C 0.9900 . ?
C60C H60F 0.9800 . ?
C60C H60D 0.9800 . ?
C60C H60E 0.9800 . ?
C74C C75C 1.53(6) . ?
C74C H74C 0.9900 . ?
C74C H74D 0.9900 . ?
C75C C76C 1.53(5) . ?
C75C H75C 0.9900 . ?
C75C H75D 0.9900 . ?
C76C H76E 0.9800 . ?
C76C H76F 0.9800 . ?
C76C H76D 0.9800 . ?
C90C C91C 1.53(8) . ?
C90C H90C 0.9900 . ?
C90C H90D 0.9900 . ?
C91C C92C 1.57(8) . ?
C91C H91C 0.9900 . ?
C91C H91D 0.9900 . ?
C92C H92D 0.9800 . ?
C92C H92E 0.9800 . ?
C92C H92F 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D H5DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DA 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12G 0.9800 . ?
C12D H12F 0.9800 . ?
C19D C20D 1.54(5) . ?
C19D H19D 0.9900 . ?
C19D H19C 0.9900 . ?
C20D H20F 0.9800 . ?
C20D H20E 0.9800 . ?
C20D H20D 0.9800 . ?
C30D C31D 1.53(8) . ?
C30D H30D 0.9900 . ?
C30D H30C 0.9900 . ?
C31D C32D 1.52(7) . ?
C31D H31C 0.9900 . ?
C31D H31D 0.9900 . ?
C32D H32E 0.9800 . ?
C32D H32D 0.9800 . ?
C32D H32F 0.9800 . ?
