#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/01/4060196.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_4060196
loop_
_publ_author_name
'Tomasz Fekner'
'Judith Gallucci'
'Michael K. Chan'
_publ_section_title
;
Ruffling-Induced Chirality: Synthesis, Metalation, and Optical Resolution
of Highly Nonplanar, Cyclic, Benzimidazole-Based Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              223
_journal_page_last               236
_journal_paper_doi               10.1021/ja030196d
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '2(C46 H34 N6 Ni O4) , C3 H6 Cl6 , C H4 O'
_chemical_formula_sum            'C96 H78 Cl6 N12 Ni2 O9'
_chemical_formula_weight         1873.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.55(1)
_cell_angle_beta                 108.70(1)
_cell_angle_gamma                93.39(1)
_cell_formula_units_Z            2
_cell_length_a                   14.017(1)
_cell_length_b                   15.085(1)
_cell_length_c                   21.778(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     4270.1(7)
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82309
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.515
_refine_diff_density_min         -1.261
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         19460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.204
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1263P)²+2.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2042
_refine_ls_wR_factor_obs         0.1919
_reflns_number_observed          14511
_reflns_number_total             19460
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+2.6931P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+2.6931P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4060196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.41840(3) 0.03428(3) 0.18933(2) 0.01923(11) Uani 1 d . .
O1A O 0.1518(2) -0.0991(2) 0.05312(15) 0.0469(7) Uani 1 d . .
O2A O 0.6429(2) 0.0760(2) 0.37039(12) 0.0296(5) Uani 1 d . .
O3A O 0.4041(2) -0.0527(2) 0.43604(13) 0.0319(6) Uani 1 d . .
O4A O 0.2361(2) -0.3238(2) 0.19152(14) 0.0376(6) Uani 1 d . .
N1A N 0.3303(2) 0.1032(2) 0.21884(13) 0.0202(5) Uani 1 d . .
N2A N 0.5274(2) 0.0869(2) 0.26979(13) 0.0211(5) Uani 1 d . .
N3A N 0.4957(2) -0.0551(2) 0.16792(14) 0.0223(6) Uani 1 d . .
N4A N 0.3091(2) -0.0179(2) 0.11013(14) 0.0258(6) Uani 1 d . .
N5A N 0.2733(2) 0.1795(2) 0.29348(13) 0.0224(6) Uani 1 d . .
N6A N 0.5214(2) -0.1909(2) 0.12325(15) 0.0261(6) Uani 1 d . .
C1A C 0.2324(2) 0.0650(2) 0.2073(2) 0.0229(7) Uani 1 d . .
C2A C 0.1965(2) 0.1107(2) 0.2546(2) 0.0231(7) Uani 1 d . .
C3A C 0.1022(3) 0.0824(2) 0.2578(2) 0.0307(8) Uani 1 d . .
H3A H 0.0774(3) 0.1124(2) 0.2905(2) 0.037 Uiso 1 calc R .
C4A C 0.0465(3) 0.0084(3) 0.2109(2) 0.0337(8) Uani 1 d . .
H4A H -0.0174(3) -0.0140(3) 0.2123(2) 0.040 Uiso 1 calc R .
C5A C 0.0812(3) -0.0353(2) 0.1611(2) 0.0342(8) Uani 1 d . .
H5A H 0.0392(3) -0.0846(2) 0.1288(2) 0.041 Uiso 1 calc R .
C6A C 0.1757(2) -0.0074(2) 0.1583(2) 0.0283(7) Uani 1 d . .
C7A C 0.2117(3) -0.0457(2) 0.1031(2) 0.0308(8) Uani 1 d . .
C8A C 0.3357(3) -0.0397(2) 0.0520(2) 0.0263(7) Uani 1 d . .
C9A C 0.2911(3) -0.0004(2) -0.0028(2) 0.0346(8) Uani 1 d . .
H9A H 0.2398(3) 0.0379(2) -0.0022(2) 0.041 Uiso 1 calc R .
C10A C 0.3214(3) -0.0172(3) -0.0578(2) 0.0373(9) Uani 1 d . .
H10A H 0.2925(3) 0.0116(3) -0.0939(2) 0.045 Uiso 1 calc R .
C11A C 0.3938(3) -0.0755(3) -0.0608(2) 0.0364(9) Uani 1 d . .
H11A H 0.4119(3) -0.0886(3) -0.0995(2) 0.044 Uiso 1 calc R .
C12A C 0.4386(3) -0.1139(2) -0.0074(2) 0.0315(8) Uani 1 d . .
H12A H 0.4883(3) -0.1535(2) -0.0093(2) 0.038 Uiso 1 calc R .
C13A C 0.4120(3) -0.0955(2) 0.0501(2) 0.0254(7) Uani 1 d . .
C14A C 0.4737(2) -0.1165(2) 0.1124(2) 0.0239(7) Uani 1 d . .
C15A C 0.4915(3) -0.2818(2) 0.0815(2) 0.0327(8) Uani 1 d . .
H15A H 0.5530(3) -0.3115(2) 0.0829(2) 0.039 Uiso 1 calc R .
H15B H 0.4561(3) -0.2765(2) 0.0352(2) 0.039 Uiso 1 calc R .
C16A C 0.5778(3) -0.1761(2) 0.1906(2) 0.0260(7) Uani 1 d . .
C17A C 0.6403(3) -0.2283(2) 0.2299(2) 0.0339(8) Uani 1 d . .
H17A H 0.6513(3) -0.2872(2) 0.2122(2) 0.041 Uiso 1 calc R .
C18A C 0.6853(3) -0.1895(3) 0.2960(2) 0.0358(9) Uani 1 d . .
H18A H 0.7292(3) -0.2225(3) 0.3243(2) 0.043 Uiso 1 calc R .
C19A C 0.6688(3) -0.1033(2) 0.3228(2) 0.0308(8) Uani 1 d . .
H19A H 0.7015(3) -0.0797(2) 0.3686(2) 0.037 Uiso 1 calc R .
C20A C 0.6050(2) -0.0511(2) 0.2838(2) 0.0229(7) Uani 1 d . .
C21A C 0.5609(2) -0.0904(2) 0.2176(2) 0.0225(7) Uani 1 d . .
C22A C 0.5927(2) 0.0430(2) 0.3118(2) 0.0222(7) Uani 1 d . .
C23A C 0.5361(2) 0.1824(2) 0.2937(2) 0.0203(6) Uani 1 d . .
C24A C 0.6301(3) 0.2349(2) 0.3147(2) 0.0263(7) Uani 1 d . .
H24A H 0.6886(3) 0.2068(2) 0.3138(2) 0.032 Uiso 1 calc R .
C25A C 0.6393(3) 0.3271(2) 0.3369(2) 0.0300(8) Uani 1 d . .
H25A H 0.7043(3) 0.3614(2) 0.3521(2) 0.036 Uiso 1 calc R .
C26A C 0.5541(3) 0.3707(2) 0.3372(2) 0.0293(8) Uani 1 d . .
H26A H 0.5608(3) 0.4343(2) 0.3522(2) 0.035 Uiso 1 calc R .
C27A C 0.4599(3) 0.3198(2) 0.3155(2) 0.0268(7) Uani 1 d . .
H27A H 0.4013(3) 0.3490(2) 0.3142(2) 0.032 Uiso 1 calc R .
C28A C 0.4503(2) 0.2258(2) 0.2953(2) 0.0207(6) Uani 1 d . .
C29A C 0.3524(2) 0.1708(2) 0.2701(2) 0.0206(6) Uani 1 d . .
C30A C 0.2790(3) 0.2249(2) 0.3595(2) 0.0253(7) Uani 1 d . .
H30A H 0.2159(3) 0.2527(2) 0.3569(2) 0.030 Uiso 1 calc R .
H30B H 0.3366(3) 0.2739(2) 0.3771(2) 0.030 Uiso 1 calc R .
C31A C 0.2933(2) 0.1580(2) 0.4061(2) 0.0235(7) Uani 1 d . .
C32A C 0.2529(3) 0.1722(3) 0.4569(2) 0.0388(9) Uani 1 d . .
H32A H 0.2162(3) 0.2223(3) 0.4620(2) 0.047 Uiso 1 calc R .
C33A C 0.2669(4) 0.1118(3) 0.5003(2) 0.0545(13) Uani 1 d . .
H33A H 0.2401(4) 0.1214(3) 0.5354(2) 0.065 Uiso 1 calc R .
C34A C 0.3194(3) 0.0384(3) 0.4927(2) 0.0431(10) Uani 1 d . .
H34A H 0.3294(3) -0.0019(3) 0.5229(2) 0.052 Uiso 1 calc R .
C35A C 0.3571(3) 0.0238(2) 0.4414(2) 0.0271(7) Uani 1 d . .
C36A C 0.3451(3) 0.0839(2) 0.3983(2) 0.0253(7) Uani 1 d . .
H36A H 0.3725(3) 0.0742(2) 0.3634(2) 0.030 Uiso 1 calc R .
C37A C 0.4317(3) -0.0791(3) 0.3786(2) 0.0395(9) Uani 1 d . .
H37A H 0.4711(3) -0.1311(3) 0.3855(2) 0.047 Uiso 0.702(13) calc PR 1
H37B H 0.4786(3) -0.0285(3) 0.3769(2) 0.047 Uiso 0.702(13) calc PR 1
H37C H 0.4837(3) -0.1215(3) 0.3861(2) 0.047 Uiso 0.298(13) calc PR 2
H37D H 0.4573(3) -0.0259(3) 0.3647(2) 0.047 Uiso 0.298(13) calc PR 2
C38A C 0.3540(6) -0.1041(5) 0.3139(3) 0.048(2) Uiso 0.702(13) d P 1
H38A H 0.3707(6) -0.0680(5) 0.2839(3) 0.057 Uiso 0.702(13) calc PR 1
H38B H 0.2882(6) -0.0886(5) 0.3177(3) 0.057 Uiso 0.702(13) calc PR 1
C39A C 0.3424(4) -0.2041(4) 0.2833(3) 0.0290(15) Uiso 0.702(13) d P 1
H39A H 0.3338(4) -0.2410(4) 0.3152(3) 0.035 Uiso 0.702(13) calc PR 1
H39B H 0.4045(4) -0.2186(4) 0.2733(3) 0.035 Uiso 0.702(13) calc PR 1
C38C C 0.3195(8) -0.1306(7) 0.3224(5) 0.014(3) Uiso 0.298(13) d P 2
H38C H 0.2916(8) -0.1783(7) 0.3404(5) 0.016 Uiso 0.298(13) calc PR 2
H38D H 0.2705(8) -0.0858(7) 0.3141(5) 0.016 Uiso 0.298(13) calc PR 2
C39C C 0.3333(12) -0.1728(12) 0.2578(9) 0.051(5) Uiso 0.298(13) d P 2
H39C H 0.3482(12) -0.1243(12) 0.2354(9) 0.061 Uiso 0.298(13) calc PR 2
H39D H 0.3915(12) -0.2086(12) 0.2670(9) 0.061 Uiso 0.298(13) calc PR 2
C40A C 0.2460(3) -0.2286(3) 0.2166(2) 0.0454(11) Uani 1 d . .
H40A H 0.1839(3) -0.2123(3) 0.2259(2) 0.054 Uiso 0.702(13) calc PR 1
H40B H 0.2557(3) -0.1943(3) 0.1836(2) 0.054 Uiso 0.702(13) calc PR 1
H40C H 0.2209(3) -0.2009(3) 0.1771(2) 0.054 Uiso 0.298(13) calc PR 2
H40D H 0.1958(3) -0.2207(3) 0.2397(2) 0.054 Uiso 0.298(13) calc PR 2
C41A C 0.2965(3) -0.3558(2) 0.1567(2) 0.0294(7) Uani 1 d . .
C42A C 0.2912(3) -0.4496(2) 0.1405(2) 0.0321(8) Uani 1 d . .
H42A H 0.2464(3) -0.4872(2) 0.1529(2) 0.038 Uiso 1 calc R .
C43A C 0.3511(3) -0.4878(2) 0.1066(2) 0.0339(8) Uani 1 d . .
H43A H 0.3470(3) -0.5519(2) 0.0954(2) 0.041 Uiso 1 calc R .
C44A C 0.4179(3) -0.4337(2) 0.0884(2) 0.0290(7) Uani 1 d . .
H44A H 0.4598(3) -0.4605(2) 0.0657(2) 0.035 Uiso 1 calc R .
C45A C 0.4220(3) -0.3404(2) 0.1041(2) 0.0258(7) Uani 1 d . .
C46A C 0.3614(3) -0.3016(2) 0.1375(2) 0.0306(8) Uani 1 d . .
H46A H 0.3640(3) -0.2376(2) 0.1476(2) 0.037 Uiso 1 calc R .
Cl1 Cl 0.53767(8) 0.35911(6) 0.09216(5) 0.0389(2) Uani 1 d . .
Cl2 Cl 0.43855(8) 0.20881(7) 0.12563(5) 0.0427(2) Uani 1 d . .
Cl3 Cl 0.81861(12) 0.84718(9) 0.15910(9) 0.0754(4) Uani 1 d . .
Cl4 Cl 0.72238(11) 0.72330(12) 0.03347(7) 0.0765(4) Uani 1 d . .
Cl5 Cl 0.2619(2) 0.7765(2) 0.4580(2) 0.1535(12) Uani 1 d . .
Cl6 Cl 0.4574(3) 0.7057(3) 0.4912(2) 0.202(2) Uani 1 d . .
O5 O 0.0168(4) 0.7458(3) 0.0675(2) 0.0921(13) Uiso 1 d . .
C47 C 0.5384(4) 0.2957(3) 0.1532(2) 0.0510(11) Uani 1 d . .
H47A H 0.6034(4) 0.2695(3) 0.1667(2) 0.061 Uiso 1 calc R .
H47B H 0.5340(4) 0.3364(3) 0.1926(2) 0.061 Uiso 1 calc R .
C48 C 0.8135(4) 0.7391(3) 0.1138(2) 0.0503(11) Uani 1 d . .
H48A H 0.7960(4) 0.6932(3) 0.1373(2) 0.060 Uiso 1 calc R .
H48B H 0.8811(4) 0.7302(3) 0.1102(2) 0.060 Uiso 1 calc R .
C49 C 0.3810(6) 0.7863(6) 0.5141(4) 0.112(3) Uiso 1 d . .
H49A H 0.3758(6) 0.7791(6) 0.5573(4) 0.134 Uiso 1 calc R .
H49B H 0.4151(6) 0.8479(6) 0.5197(4) 0.134 Uiso 1 calc R .
C50 C 0.0215(6) 0.6627(6) 0.0506(4) 0.101(2) Uiso 1 d . .
Ni2 Ni 0.16491(3) 0.59247(3) 0.70737(2) 0.01747(11) Uani 1 d . .
O1B O -0.0815(2) 0.7048(2) 0.60381(12) 0.0266(5) Uani 1 d . .
O2B O 0.2877(2) 0.4148(2) 0.82601(12) 0.0305(5) Uani 1 d . .
O3B O -0.0365(2) 0.2572(2) 0.7384(2) 0.0458(7) Uani 1 d . .
O4B O -0.2072(2) 0.6044(2) 0.75883(14) 0.0360(6) Uani 1 d . .
N1B N 0.1227(2) 0.5058(2) 0.62941(12) 0.0180(5) Uani 1 d . .
N2B N 0.2511(2) 0.5097(2) 0.75089(13) 0.0199(5) Uani 1 d . .
N3B N 0.1864(2) 0.6690(2) 0.78813(13) 0.0195(5) Uani 1 d . .
N4B N 0.0759(2) 0.6726(2) 0.66351(13) 0.0188(5) Uani 1 d . .
N5B N 0.0912(2) 0.3670(2) 0.56792(13) 0.0187(5) Uani 1 d . .
N6B N 0.1532(2) 0.7731(2) 0.86135(13) 0.0216(6) Uani 1 d . .
C1B C 0.0227(2) 0.4930(2) 0.58921(15) 0.0187(6) Uani 1 d . .
C2B C -0.0003(2) 0.4057(2) 0.55098(15) 0.0193(6) Uani 1 d . .
C3B C -0.0982(2) 0.3729(2) 0.5090(2) 0.0250(7) Uani 1 d . .
H3B H -0.1145(2) 0.3131(2) 0.4834(2) 0.030 Uiso 1 calc R .
C4B C -0.1707(2) 0.4319(2) 0.5062(2) 0.0246(7) Uani 1 d . .
H4B H -0.2389(2) 0.4111(2) 0.4792(2) 0.030 Uiso 1 calc R .
C5B C -0.1471(2) 0.5211(2) 0.5419(2) 0.0223(6) Uani 1 d . .
H5B H -0.1986(2) 0.5603(2) 0.5367(2) 0.027 Uiso 1 calc R .
C6B C -0.0489(2) 0.5534(2) 0.58502(15) 0.0192(6) Uani 1 d . .
C7B C -0.0194(2) 0.6498(2) 0.6189(2) 0.0199(6) Uani 1 d . .
C8B C 0.1064(2) 0.7684(2) 0.6839(2) 0.0190(6) Uani 1 d . .
C9B C 0.1002(2) 0.8226(2) 0.6368(2) 0.0243(7) Uani 1 d . .
H9B H 0.0736(2) 0.7959(2) 0.5912(2) 0.029 Uiso 1 calc R .
C10B C 0.1322(3) 0.9144(2) 0.6558(2) 0.0274(7) Uani 1 d . .
H10B H 0.1281(3) 0.9499(2) 0.6231(2) 0.033 Uiso 1 calc R .
C11B C 0.1701(3) 0.9551(2) 0.7220(2) 0.0265(7) Uani 1 d . .
H11B H 0.1912(3) 1.0184(2) 0.7349(2) 0.032 Uiso 1 calc R .
C12B C 0.1768(2) 0.9023(2) 0.7689(2) 0.0244(7) Uani 1 d . .
H12B H 0.2035(2) 0.9298(2) 0.8144(2) 0.029 Uiso 1 calc R .
C13B C 0.1453(2) 0.8096(2) 0.7508(2) 0.0207(6) Uani 1 d . .
C14B C 0.1596(2) 0.7524(2) 0.79965(15) 0.0188(6) Uani 1 d . .
C15B C 0.0892(2) 0.8380(2) 0.8824(2) 0.0240(7) Uani 1 d . .
H15C H 0.0833(2) 0.8876(2) 0.8573(2) 0.029 Uiso 1 calc R .
H15D H 0.1217(2) 0.8648(2) 0.9299(2) 0.029 Uiso 1 calc R .
C16B C 0.1772(2) 0.6983(2) 0.8909(2) 0.0230(7) Uani 1 d . .
C17B C 0.1798(3) 0.6813(3) 0.9526(2) 0.0303(8) Uani 1 d . .
H17B H 0.1663(3) 0.7249(3) 0.9846(2) 0.036 Uiso 1 calc R .
C18B C 0.2037(3) 0.5958(3) 0.9638(2) 0.0338(8) Uani 1 d . .
H18B H 0.2055(3) 0.5804(3) 1.0046(2) 0.041 Uiso 1 calc R .
C19B C 0.2250(3) 0.5323(3) 0.9178(2) 0.0291(7) Uani 1 d . .
H19B H 0.2425(3) 0.4756(3) 0.9286(2) 0.035 Uiso 1 calc R .
C20B C 0.2216(2) 0.5492(2) 0.8561(2) 0.0229(7) Uani 1 d . .
C21B C 0.1968(2) 0.6338(2) 0.8445(2) 0.0209(6) Uani 1 d . .
C22B C 0.2552(2) 0.4853(2) 0.8092(2) 0.0232(7) Uani 1 d . .
C23B C 0.3092(2) 0.4605(2) 0.7167(2) 0.0202(6) Uani 1 d . .
C24B C 0.4116(2) 0.4540(2) 0.7493(2) 0.0250(7) Uani 1 d . .
H24B H 0.4417(2) 0.4806(2) 0.7949(2) 0.030 Uiso 1 calc R .
C25B C 0.4696(3) 0.4091(2) 0.7160(2) 0.0286(7) Uani 1 d . .
H25B H 0.5385(3) 0.4041(2) 0.7392(2) 0.034 Uiso 1 calc R .
C26B C 0.4283(3) 0.3717(2) 0.6494(2) 0.0286(7) Uani 1 d . .
H26B H 0.4690(3) 0.3422(2) 0.6269(2) 0.034 Uiso 1 calc R .
C27B C 0.3272(2) 0.3775(2) 0.6157(2) 0.0230(7) Uani 1 d . .
H27B H 0.2988(2) 0.3525(2) 0.5698(2) 0.028 Uiso 1 calc R .
C28B C 0.2669(2) 0.4204(2) 0.6494(2) 0.0197(6) Uani 1 d . .
C29B C 0.1616(2) 0.4296(2) 0.6156(2) 0.0202(6) Uani 1 d . .
C30B C 0.0958(3) 0.2695(2) 0.5541(2) 0.0243(7) Uani 1 d . .
H30C H 0.1677(3) 0.2579(2) 0.5673(2) 0.029 Uiso 1 calc R .
H30D H 0.0643(3) 0.2459(2) 0.5060(2) 0.029 Uiso 1 calc R .
C31B C 0.0417(2) 0.2194(2) 0.5908(2) 0.0257(7) Uani 1 d . .
C32B C 0.0056(3) 0.1292(2) 0.5670(2) 0.0375(9) Uani 1 d . .
H32B H 0.0131(3) 0.0987(2) 0.5273(2) 0.045 Uiso 1 calc R .
C33B C -0.0420(3) 0.0828(3) 0.6014(3) 0.0484(11) Uani 1 d . .
H33B H -0.0659(3) 0.0203(3) 0.5853(3) 0.058 Uiso 1 calc R .
C34B C -0.0548(3) 0.1266(3) 0.6585(2) 0.0464(11) Uani 1 d . .
H34B H -0.0876(3) 0.0944(3) 0.6816(2) 0.056 Uiso 1 calc R .
C35B C -0.0193(3) 0.2188(3) 0.6824(2) 0.0346(8) Uani 1 d . .
C36B C 0.0297(3) 0.2647(2) 0.6487(2) 0.0285(7) Uani 1 d . .
H36B H 0.0550(3) 0.3269(2) 0.6650(2) 0.034 Uiso 1 calc R .
C37B C -0.0140(3) 0.3531(3) 0.7617(2) 0.0413(10) Uani 1 d . .
H37E H 0.0533(3) 0.3730(3) 0.7597(2) 0.050 Uiso 1 calc R .
H37F H -0.0101(3) 0.3671(3) 0.8086(2) 0.050 Uiso 1 calc R .
C38B C -0.0918(3) 0.4060(3) 0.7225(2) 0.0377(9) Uani 1 d . .
H38E H -0.0880(3) 0.4000(3) 0.6774(2) 0.045 Uiso 1 calc R .
H38F H -0.1604(3) 0.3798(3) 0.7185(2) 0.045 Uiso 1 calc R .
C39B C -0.0761(4) 0.5039(3) 0.7537(3) 0.0633(15) Uani 1 d . .
H39E H -0.0081(4) 0.5300(3) 0.7563(3) 0.076 Uiso 1 calc R .
H39F H -0.0765(4) 0.5090(3) 0.7996(3) 0.076 Uiso 1 calc R .
C40B C -0.1545(3) 0.5605(3) 0.7181(2) 0.0384(9) Uani 1 d . .
H40E H -0.1201(3) 0.6071(3) 0.7027(2) 0.046 Uiso 1 calc R .
H40F H -0.2045(3) 0.5209(3) 0.6787(2) 0.046 Uiso 1 calc R .
C41B C -0.1571(3) 0.6771(2) 0.8081(2) 0.0278(7) Uani 1 d . .
C42B C -0.2103(3) 0.7113(3) 0.8494(2) 0.0339(8) Uani 1 d . .
H42B H -0.2767(3) 0.6841(3) 0.8426(2) 0.041 Uiso 1 calc R .
C43B C -0.1665(3) 0.7842(3) 0.8998(2) 0.0377(9) Uani 1 d . .
H43B H -0.2039(3) 0.8082(3) 0.9268(2) 0.045 Uiso 1 calc R .
C44B C -0.0691(3) 0.8236(3) 0.9120(2) 0.0307(8) Uani 1 d . .
H44B H -0.0388(3) 0.8724(3) 0.9484(2) 0.037 Uiso 1 calc R .
C45B C -0.0157(2) 0.7913(2) 0.8706(2) 0.0237(7) Uani 1 d . .
C46B C -0.0598(2) 0.7181(2) 0.8189(2) 0.0263(7) Uani 1 d . .
H46B H -0.0235(2) 0.6959(2) 0.7907(2) 0.032 Uiso 1 calc R .
