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#$Date: 2020-05-05 01:59:44 +0300 (Tue, 05 May 2020) $
#$Revision: 251503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134878.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_4134878
loop_
_publ_author_name
'Li, Xiangyu'
'Hall, Dennis G.'
_publ_section_title
;
 Stereodivergent Asymmetric Synthesis of α,β-Disubstituted
 β-Aminoalkylboronic Acid Derivatives via Group-Selective
 Protodeboronation Enabling Access to the Elusive Anti Isomer.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03207
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H32 B N O4'
_chemical_formula_sum            'C30 H32 B N O4'
_chemical_formula_weight         481.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 97.5578(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8361(2)
_cell_length_b                   21.0549(4)
_cell_length_c                   13.1959(2)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      73.49
_cell_measurement_theta_min      3.98
_cell_volume                     2709.10(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19724
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.249
_diffrn_reflns_theta_min         3.378
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8139
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Flack x determined using 4486 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10891
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1207P)²+0.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                10160
_reflns_number_total             10891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03207_si_002.cif
_cod_data_source_block           dgh1917
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4134878
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.8626(3) 0.61554(12) 0.01189(19) 0.0509(6) Uani 1 1 d . . . . .
O2A O 0.6455(2) 0.53076(12) 0.26721(18) 0.0473(5) Uani 1 1 d . . . . .
O3A O 0.2831(3) 0.69939(14) 0.1478(2) 0.0577(7) Uani 1 1 d . . . . .
O4A O 0.4412(3) 0.74757(13) 0.0640(3) 0.0590(7) Uani 1 1 d . . . . .
N1A N 0.7276(2) 0.58621(11) 0.13490(17) 0.0328(5) Uani 1 1 d . . . . .
C1A C 0.8300(3) 0.57737(14) 0.0727(2) 0.0359(6) Uani 1 1 d . . . . .
C2A C 0.8890(3) 0.51344(14) 0.0984(2) 0.0376(6) Uani 1 1 d . . . . .
C3A C 0.9940(3) 0.48162(18) 0.0589(3) 0.0488(7) Uani 1 1 d . . . . .
H3A H 1.038642 0.499360 0.005855 0.059 Uiso 1 1 calc R U . . .
C4A C 1.0304(4) 0.42264(18) 0.1008(3) 0.0571(9) Uani 1 1 d . . . . .
H4A H 1.101205 0.399201 0.075368 0.068 Uiso 1 1 calc R U . . .
C5A C 0.9663(4) 0.39718(18) 0.1783(3) 0.0578(9) Uani 1 1 d . . . . .
H5A H 0.995084 0.356939 0.205819 0.069 Uiso 1 1 calc R U . . .
C6A C 0.8599(4) 0.42923(16) 0.2175(3) 0.0498(8) Uani 1 1 d . . . . .
H6A H 0.814672 0.411565 0.270234 0.060 Uiso 1 1 calc R U . . .
C7A C 0.8242(3) 0.48802(14) 0.1752(2) 0.0382(6) Uani 1 1 d . . . . .
C8A C 0.7201(3) 0.53455(14) 0.2018(2) 0.0357(6) Uani 1 1 d . . . . .
C9A C 0.6421(3) 0.64432(13) 0.1295(2) 0.0334(5) Uani 1 1 d . . . . .
H9A H 0.663764 0.668685 0.068601 0.040 Uiso 1 1 calc R U . . .
C10A C 0.4882(3) 0.62916(14) 0.1101(2) 0.0372(6) Uani 1 1 d . . . . .
H10A H 0.463741 0.601721 0.166885 0.045 Uiso 1 1 calc R U . . .
C11A C 0.4528(4) 0.59325(18) 0.0075(3) 0.0488(7) Uani 1 1 d . . . . .
H11A H 0.476020 0.620597 -0.048789 0.059 Uiso 1 1 calc R U . . .
H11B H 0.510161 0.554542 0.008811 0.059 Uiso 1 1 calc R U . . .
C12A C 0.3029(5) 0.5743(3) -0.0143(3) 0.0668(11) Uani 1 1 d . . . . .
H12A H 0.276267 0.554668 0.048298 0.080 Uiso 1 1 calc R U . A 1
H12B H 0.247967 0.613568 -0.027445 0.080 Uiso 1 1 calc R U . A 1
C13A C 0.2638(6) 0.5301(2) -0.1008(3) 0.0520(15) Uani 0.605(4) 1 d G . P B 1
C14A C 0.2880(6) 0.4655(2) -0.0861(3) 0.0598(15) Uani 0.605(4) 1 d G . P B 1
H14A H 0.321522 0.449844 -0.019966 0.072 Uiso 0.605(4) 1 calc R U P B 1
C15A C 0.2631(7) 0.4238(2) -0.1681(4) 0.091(3) Uani 0.605(4) 1 d G . P B 1
H15A H 0.279598 0.379636 -0.158004 0.109 Uiso 0.605(4) 1 calc R U P B 1
C16A C 0.2140(9) 0.4467(3) -0.2648(4) 0.096(3) Uani 0.605(4) 1 d G . P B 1
H16A H 0.197015 0.418181 -0.320822 0.115 Uiso 0.605(4) 1 calc R U P B 1
C17A C 0.1899(10) 0.5113(3) -0.2795(3) 0.124(5) Uani 0.605(4) 1 d G . P B 1
H17A H 0.156355 0.526933 -0.345605 0.149 Uiso 0.605(4) 1 calc R U P B 1
C18A C 0.2148(9) 0.5530(2) -0.1975(4) 0.092(4) Uani 0.605(4) 1 d G . P B 1
H18A H 0.198278 0.597142 -0.207568 0.111 Uiso 0.605(4) 1 calc R U P B 1
C13C C 0.2846(10) 0.5420(5) -0.1243(6) 0.0520(15) Uani 0.395(4) 1 d G . P B 2
C14C C 0.3736(10) 0.5006(6) -0.1645(8) 0.154(11) Uani 0.395(4) 1 d G . P B 2
H14C H 0.462366 0.492936 -0.128709 0.185 Uiso 0.395(4) 1 calc R U P B 2
C15C C 0.3328(11) 0.4703(6) -0.2571(8) 0.108(7) Uani 0.395(4) 1 d G . P B 2
H15C H 0.393580 0.441924 -0.284573 0.130 Uiso 0.395(4) 1 calc R U P B 2
C16C C 0.2029(11) 0.4814(6) -0.3095(6) 0.079(4) Uani 0.395(4) 1 d G . P B 2
H16C H 0.174977 0.460713 -0.372746 0.095 Uiso 0.395(4) 1 calc R U P B 2
C17C C 0.1139(9) 0.5229(7) -0.2693(8) 0.129(10) Uani 0.395(4) 1 d G . P B 2
H17C H 0.025158 0.530514 -0.305057 0.155 Uiso 0.395(4) 1 calc R U P B 2
C18C C 0.1548(10) 0.5532(6) -0.1767(8) 0.092(6) Uani 0.395(4) 1 d G . P B 2
H18C H 0.093942 0.581526 -0.149193 0.110 Uiso 0.395(4) 1 calc R U P B 2
C19A C 0.6836(3) 0.68647(14) 0.2220(2) 0.0361(6) Uani 1 1 d . . . . .
C20A C 0.7723(3) 0.73690(16) 0.2127(3) 0.0457(7) Uani 1 1 d . . . . .
H20A H 0.804893 0.744574 0.149126 0.055 Uiso 1 1 calc R U . . .
C21A C 0.8135(4) 0.7762(2) 0.2956(4) 0.0603(10) Uani 1 1 d . . . . .
H21A H 0.874596 0.810403 0.288887 0.072 Uiso 1 1 calc R U . . .
C22A C 0.7659(4) 0.7654(2) 0.3876(4) 0.0694(13) Uani 1 1 d . . . . .
H22A H 0.793639 0.792524 0.444093 0.083 Uiso 1 1 calc R U . . .
C23A C 0.6786(4) 0.7158(2) 0.3978(3) 0.0625(10) Uani 1 1 d . . . . .
H23A H 0.647309 0.708311 0.461920 0.075 Uiso 1 1 calc R U . . .
C24A C 0.6353(4) 0.67628(18) 0.3157(3) 0.0477(7) Uani 1 1 d . . . . .
H24A H 0.573277 0.642534 0.323046 0.057 Uiso 1 1 calc R U . . .
C25A C 0.2249(4) 0.7609(2) 0.1116(4) 0.0626(11) Uani 1 1 d . . . . .
C26A C 0.3520(4) 0.79855(19) 0.0932(4) 0.0624(10) Uani 1 1 d . . . . .
C27A C 0.1478(7) 0.7877(4) 0.1949(6) 0.106(2) Uani 1 1 d . . . . .
H27A H 0.107670 0.828868 0.172922 0.127 Uiso 1 1 calc R U . . .
H27B H 0.074625 0.758260 0.207354 0.127 Uiso 1 1 calc R U . . .
H27C H 0.211382 0.793235 0.257938 0.127 Uiso 1 1 calc R U . . .
C28A C 0.1295(6) 0.7485(3) 0.0123(6) 0.099(2) Uani 1 1 d . . . . .
H28A H 0.088716 0.788694 -0.014067 0.119 Uiso 1 1 calc R U . . .
H28B H 0.182079 0.729789 -0.038303 0.119 Uiso 1 1 calc R U . . .
H28C H 0.056641 0.719186 0.025755 0.119 Uiso 1 1 calc R U . . .
C29A C 0.3325(6) 0.8472(2) 0.0110(6) 0.0886(18) Uani 1 1 d . . . . .
H29A H 0.273048 0.881177 0.030646 0.106 Uiso 1 1 calc R U . . .
H29B H 0.421746 0.865092 0.000769 0.106 Uiso 1 1 calc R U . . .
H29C H 0.290028 0.827533 -0.052683 0.106 Uiso 1 1 calc R U . . .
C30A C 0.4290(7) 0.8285(3) 0.1899(6) 0.107(3) Uani 1 1 d . . . . .
H30A H 0.373978 0.863123 0.213091 0.129 Uiso 1 1 calc R U . . .
H30B H 0.445375 0.796297 0.243658 0.129 Uiso 1 1 calc R U . . .
H30C H 0.517007 0.845420 0.174767 0.129 Uiso 1 1 calc R U . . .
B1A B 0.4038(3) 0.69310(17) 0.1086(3) 0.0384(7) Uani 1 1 d . . . . .
O1B O 0.3444(3) 0.50438(16) 0.2160(2) 0.0656(8) Uani 1 1 d . . . . .
O2B O 0.1652(3) 0.39361(13) 0.4640(2) 0.0541(6) Uani 1 1 d . . . . .
O3B O 0.5683(4) 0.25343(17) 0.4617(3) 0.0816(11) Uani 1 1 d . . . . .
O4B O 0.6658(4) 0.31277(16) 0.3530(3) 0.0812(12) Uani 1 1 d . . . . .
N1B N 0.2897(3) 0.43932(13) 0.34499(19) 0.0385(5) Uani 1 1 d . . . . .
C1B C 0.2769(3) 0.49396(17) 0.2841(3) 0.0453(7) Uani 1 1 d . . . . .
C2B C 0.1649(4) 0.53229(15) 0.3184(3) 0.0455(7) Uani 1 1 d . . . . .
C3B C 0.1124(5) 0.59086(18) 0.2866(3) 0.0611(11) Uani 1 1 d . . . . .
H3B H 0.148491 0.614012 0.234358 0.073 Uiso 1 1 calc R U . . .
C4B C 0.0047(5) 0.61471(19) 0.3339(4) 0.0677(13) Uani 1 1 d . . . . .
H4B H -0.032680 0.655205 0.314582 0.081 Uiso 1 1 calc R U . . .
C5B C -0.0483(5) 0.5804(2) 0.4082(4) 0.0661(12) Uani 1 1 d . . . . .
H5B H -0.122364 0.597795 0.438720 0.079 Uiso 1 1 calc R U . . .
C6B C 0.0033(4) 0.5208(2) 0.4404(3) 0.0549(9) Uani 1 1 d . . . . .
H6B H -0.034018 0.497145 0.491525 0.066 Uiso 1 1 calc R U . . .
C7B C 0.1116(3) 0.49814(16) 0.3939(2) 0.0442(7) Uani 1 1 d . . . . .
C8B C 0.1872(3) 0.43715(15) 0.4088(2) 0.0392(6) Uani 1 1 d . . . . .
C9B C 0.3964(3) 0.39116(16) 0.3322(2) 0.0407(6) Uani 1 1 d . . . . .
H9B H 0.469704 0.413506 0.300152 0.049 Uiso 1 1 calc R U . . .
C10B C 0.4652(4) 0.3641(2) 0.4338(2) 0.0510(8) Uani 1 1 d D . . . .
H10B H 0.389244 0.341451 0.462288 0.061 Uiso 1 1 calc R U . B 1
C11B C 0.5222(8) 0.4082(4) 0.5182(4) 0.0544(15) Uani 0.605(4) 1 d D . P B 1
H11C H 0.451148 0.439516 0.530590 0.065 Uiso 0.605(4) 1 calc R U P B 1
H11D H 0.547145 0.383610 0.581824 0.065 Uiso 0.605(4) 1 calc R U P B 1
C12B C 0.6454(8) 0.4423(4) 0.4918(5) 0.0607(16) Uani 0.605(4) 1 d D . P B 1
H12C H 0.621156 0.467124 0.428291 0.073 Uiso 0.605(4) 1 calc R U P B 1
H12D H 0.717380 0.411277 0.480078 0.073 Uiso 0.605(4) 1 calc R U P B 1
C13B C 0.6989(6) 0.4867(3) 0.5799(3) 0.0615(16) Uani 0.605(4) 1 d G . P B 1
C14B C 0.7788(8) 0.4625(3) 0.6659(4) 0.086(3) Uani 0.605(4) 1 d G . P B 1
H14B H 0.805533 0.419102 0.667850 0.103 Uiso 0.605(4) 1 calc R U P B 1
C15B C 0.8196(9) 0.5017(4) 0.7490(4) 0.129(5) Uani 0.605(4) 1 d G . P B 1
H15B H 0.874242 0.485167 0.807837 0.155 Uiso 0.605(4) 1 calc R U P B 1
C16B C 0.7806(11) 0.5652(4) 0.7462(6) 0.139(7) Uani 0.605(4) 1 d G . P B 1
H16B H 0.808463 0.592044 0.803001 0.167 Uiso 0.605(4) 1 calc R U P B 1
C17B C 0.7007(11) 0.5895(3) 0.6601(7) 0.126(5) Uani 0.605(4) 1 d G . P B 1
H17B H 0.673973 0.632856 0.658177 0.152 Uiso 0.605(4) 1 calc R U P B 1
C18B C 0.6599(7) 0.5502(3) 0.5770(5) 0.0819(19) Uani 0.605(4) 1 d G . P B 1
H18B H 0.605262 0.566792 0.518188 0.098 Uiso 0.605(4) 1 calc R U P B 1
C11D C 0.5565(13) 0.4218(5) 0.4886(8) 0.0544(15) Uani 0.395(4) 1 d D . P B 2
H11E H 0.623867 0.402002 0.541610 0.065 Uiso 0.395(4) 1 calc R U P B 2
H11F H 0.609712 0.439227 0.436312 0.065 Uiso 0.395(4) 1 calc R U P B 2
C12D C 0.4985(12) 0.4777(7) 0.5382(12) 0.078(3) Uani 0.395(4) 1 d D . P B 2
H12E H 0.422775 0.462328 0.574365 0.093 Uiso 0.395(4) 1 calc R U P B 2
H12F H 0.457847 0.506772 0.483508 0.093 Uiso 0.395(4) 1 calc R U P B 2
C13D C 0.5969(9) 0.5162(4) 0.6141(5) 0.065(2) Uani 0.395(4) 1 d G . P B 2
C14D C 0.5923(8) 0.5090(4) 0.7183(6) 0.069(3) Uani 0.395(4) 1 d G . P B 2
H14D H 0.525455 0.482069 0.741641 0.083 Uiso 0.395(4) 1 calc R U P B 2
C15D C 0.6856(10) 0.5412(5) 0.7883(5) 0.070(3) Uani 0.395(4) 1 d G . P B 2
H15D H 0.682448 0.536299 0.859506 0.084 Uiso 0.395(4) 1 calc R U P B 2
C16D C 0.7834(10) 0.5806(6) 0.7541(7) 0.089(5) Uani 0.395(4) 1 d G . P B 2
H16D H 0.847105 0.602656 0.801945 0.106 Uiso 0.395(4) 1 calc R U P B 2
C17D C 0.7879(12) 0.5878(6) 0.6499(8) 0.099(6) Uani 0.395(4) 1 d G . P B 2
H17D H 0.854770 0.614783 0.626519 0.119 Uiso 0.395(4) 1 calc R U P B 2
C18D C 0.6947(12) 0.5556(5) 0.5799(6) 0.0819(19) Uani 0.395(4) 1 d G . P B 2
H18D H 0.697777 0.560553 0.508652 0.098 Uiso 0.395(4) 1 calc R U P B 2
C19B C 0.3384(3) 0.34066(17) 0.2574(2) 0.0420(6) Uani 1 1 d . . . . .
C20B C 0.3773(4) 0.3397(2) 0.1600(3) 0.0563(9) Uani 1 1 d . . . . .
H20B H 0.439082 0.370989 0.141374 0.068 Uiso 1 1 calc R U . . .
C21B C 0.3273(5) 0.2940(3) 0.0901(4) 0.0724(13) Uani 1 1 d . . . . .
H21B H 0.355960 0.293516 0.024063 0.087 Uiso 1 1 calc R U . . .
C22B C 0.2366(5) 0.2493(3) 0.1153(4) 0.0752(14) Uani 1 1 d . . . . .
H22B H 0.201655 0.218026 0.066959 0.090 Uiso 1 1 calc R U . . .
C23B C 0.1963(4) 0.2501(2) 0.2117(4) 0.0686(12) Uani 1 1 d . . . . .
H23B H 0.132860 0.219244 0.229100 0.082 Uiso 1 1 calc R U . . .
C24B C 0.2472(4) 0.29532(19) 0.2835(3) 0.0542(8) Uani 1 1 d . . . . .
H24B H 0.219656 0.295122 0.349848 0.065 Uiso 1 1 calc R U . . .
C25B C 0.7034(10) 0.2205(4) 0.4451(7) 0.0635(18) Uani 0.605(4) 1 d . . P B 1
C26B C 0.7149(8) 0.2451(4) 0.3375(7) 0.0581(16) Uani 0.605(4) 1 d . . P B 1
C27B C 0.685(2) 0.1499(9) 0.4511(10) 0.071(4) Uani 0.605(4) 1 d . . P B 1
H27D H 0.607544 0.136667 0.401555 0.085 Uiso 0.605(4) 1 calc R U P B 1
H27E H 0.768883 0.128639 0.435569 0.085 Uiso 0.605(4) 1 calc R U P B 1
H27F H 0.668115 0.138251 0.520179 0.085 Uiso 0.605(4) 1 calc R U P B 1
C28B C 0.8244(12) 0.2417(6) 0.5219(7) 0.085(3) Uani 0.605(4) 1 d . . P B 1
H28D H 0.835446 0.287807 0.517460 0.102 Uiso 0.605(4) 1 calc R U P B 1
H28E H 0.807341 0.230219 0.591080 0.102 Uiso 0.605(4) 1 calc R U P B 1
H28F H 0.908109 0.220607 0.506469 0.102 Uiso 0.605(4) 1 calc R U P B 1
C29B C 0.8588(17) 0.2529(10) 0.3126(15) 0.089(5) Uani 0.605(4) 1 d . . P B 1
H29D H 0.897809 0.211057 0.301514 0.107 Uiso 0.605(4) 1 calc R U P B 1
H29E H 0.857437 0.278584 0.250555 0.107 Uiso 0.605(4) 1 calc R U P B 1
H29F H 0.914867 0.274172 0.369575 0.107 Uiso 0.605(4) 1 calc R U P B 1
C30B C 0.6194(10) 0.2092(5) 0.2553(7) 0.075(2) Uani 0.605(4) 1 d . . P B 1
H30D H 0.527801 0.205898 0.276500 0.090 Uiso 0.605(4) 1 calc R U P B 1
H30E H 0.613490 0.232267 0.190411 0.090 Uiso 0.605(4) 1 calc R U P B 1
H30F H 0.655971 0.166528 0.246730 0.090 Uiso 0.605(4) 1 calc R U P B 1
C25D C 0.6432(11) 0.2129(5) 0.4018(11) 0.056(2) Uani 0.395(4) 1 d . . P B 2
C26D C 0.7618(10) 0.2599(5) 0.3912(12) 0.056(2) Uani 0.395(4) 1 d . . P B 2
C27D C 0.5623(17) 0.1839(7) 0.3139(16) 0.094(5) Uani 0.395(4) 1 d . . P B 2
H27G H 0.621578 0.157108 0.277588 0.113 Uiso 0.395(4) 1 calc R U P B 2
H27H H 0.489735 0.157767 0.336881 0.113 Uiso 0.395(4) 1 calc R U P B 2
H27I H 0.520927 0.217146 0.267827 0.113 Uiso 0.395(4) 1 calc R U P B 2
C28D C 0.687(4) 0.1608(15) 0.488(2) 0.091(8) Uani 0.395(4) 1 d . . P B 2
H28G H 0.741753 0.127699 0.459614 0.109 Uiso 0.395(4) 1 calc R U P B 2
H28H H 0.742121 0.180899 0.546266 0.109 Uiso 0.395(4) 1 calc R U P B 2
H28I H 0.605053 0.141736 0.509481 0.109 Uiso 0.395(4) 1 calc R U P B 2
C29D C 0.8626(16) 0.2710(9) 0.472(2) 0.121(7) Uani 0.395(4) 1 d . . P B 2
H29G H 0.916146 0.232194 0.487446 0.145 Uiso 0.395(4) 1 calc R U P B 2
H29H H 0.923075 0.304974 0.453534 0.145 Uiso 0.395(4) 1 calc R U P B 2
H29I H 0.820340 0.283883 0.531850 0.145 Uiso 0.395(4) 1 calc R U P B 2
C30D C 0.818(3) 0.2433(16) 0.284(3) 0.119(11) Uani 0.395(4) 1 d . . P B 2
H30G H 0.739596 0.236083 0.230546 0.143 Uiso 0.395(4) 1 calc R U P B 2
H30H H 0.872532 0.278886 0.263444 0.143 Uiso 0.395(4) 1 calc R U P B 2
H30I H 0.874510 0.204956 0.291762 0.143 Uiso 0.395(4) 1 calc R U P B 2
B1B B 0.5683(4) 0.3095(2) 0.4149(3) 0.0465(8) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B1A O3A C25A 106.5(3) . . ?
B1A O4A C26A 107.3(3) . . ?
C1A N1A C8A 111.6(2) . . ?
C1A N1A C9A 122.2(2) . . ?
C8A N1A C9A 126.2(2) . . ?
O1A C1A N1A 125.3(3) . . ?
O1A C1A C2A 128.6(3) . . ?
N1A C1A C2A 106.1(2) . . ?
C7A C2A C3A 121.9(3) . . ?
C7A C2A C1A 108.4(3) . . ?
C3A C2A C1A 129.7(3) . . ?
C4A C3A C2A 116.6(4) . . ?
C5A C4A C3A 121.7(4) . . ?
C4A C5A C6A 121.6(4) . . ?
C7A C6A C5A 116.4(4) . . ?
C2A C7A C6A 121.8(3) . . ?
C2A C7A C8A 108.5(3) . . ?
C6A C7A C8A 129.7(3) . . ?
O2A C8A N1A 125.9(3) . . ?
O2A C8A C7A 128.7(3) . . ?
N1A C8A C7A 105.4(2) . . ?
N1A C9A C19A 110.7(2) . . ?
N1A C9A C10A 112.2(2) . . ?
C19A C9A C10A 114.2(2) . . ?
C9A C10A C11A 110.5(2) . . ?
C9A C10A B1A 109.2(2) . . ?
C11A C10A B1A 110.3(3) . . ?
C12A C11A C10A 113.2(3) . . ?
C13A C12A C11A 117.2(4) . . ?
C11A C12A C13C 106.0(5) . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C12A 119.0(4) . . ?
C18A C13A C12A 120.8(4) . . ?
C15A C14A C13A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C14C C13C C18C 120.0 . . ?
C14C C13C C12A 128.0(6) . . ?
C18C C13C C12A 111.6(6) . . ?
C15C C14C C13C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C17C C18C C13C 120.0 . . ?
C20A C19A C24A 119.0(3) . . ?
C20A C19A C9A 118.7(3) . . ?
C24A C19A C9A 122.2(3) . . ?
C21A C20A C19A 120.4(4) . . ?
C22A C21A C20A 120.0(4) . . ?
C23A C22A C21A 120.2(3) . . ?
C22A C23A C24A 120.7(4) . . ?
C23A C24A C19A 119.6(4) . . ?
O3A C25A C27A 107.6(4) . . ?
O3A C25A C26A 102.5(3) . . ?
C27A C25A C26A 114.8(5) . . ?
O3A C25A C28A 107.2(4) . . ?
C27A C25A C28A 111.9(5) . . ?
C26A C25A C28A 112.0(4) . . ?
O4A C26A C29A 109.6(4) . . ?
O4A C26A C25A 101.1(3) . . ?
C29A C26A C25A 116.4(4) . . ?
O4A C26A C30A 105.8(4) . . ?
C29A C26A C30A 109.0(5) . . ?
C25A C26A C30A 114.0(5) . . ?
O4A B1A O3A 112.4(3) . . ?
O4A B1A C10A 123.5(3) . . ?
O3A B1A C10A 124.1(3) . . ?
B1B O3B C25D 104.0(5) . . ?
B1B O3B C25B 106.3(4) . . ?
B1B O4B C26D 103.0(5) . . ?
B1B O4B C26B 107.3(4) . . ?
C8B N1B C1B 110.8(3) . . ?
C8B N1B C9B 128.5(2) . . ?
C1B N1B C9B 120.5(3) . . ?
O1B C1B N1B 124.1(4) . . ?
O1B C1B C2B 129.2(3) . . ?
N1B C1B C2B 106.7(3) . . ?
C3B C2B C7B 121.4(4) . . ?
C3B C2B C1B 131.0(4) . . ?
C7B C2B C1B 107.6(3) . . ?
C2B C3B C4B 117.5(4) . . ?
C5B C4B C3B 120.9(4) . . ?
C4B C5B C6B 122.1(4) . . ?
C7B C6B C5B 116.4(4) . . ?
C6B C7B C2B 121.8(3) . . ?
C6B C7B C8B 129.9(3) . . ?
C2B C7B C8B 108.3(3) . . ?
O2B C8B N1B 126.1(3) . . ?
O2B C8B C7B 127.6(3) . . ?
N1B C8B C7B 106.3(3) . . ?
N1B C9B C19B 110.0(2) . . ?
N1B C9B C10B 113.1(2) . . ?
C19B C9B C10B 113.3(3) . . ?
C11B C10B C9B 119.9(4) . . ?
C11B C10B B1B 112.5(4) . . ?
C9B C10B B1B 110.7(3) . . ?
C9B C10B C11D 105.4(5) . . ?
B1B C10B C11D 106.6(5) . . ?
C12B C11B C10B 111.2(5) . . ?
C11B C12B C13B 109.1(5) . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B C12B 119.8(5) . . ?
C18B C13B C12B 120.1(5) . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C12D C11D C10B 124.3(10) . . ?
C11D C12D C13D 117.3(10) . . ?
C14D C13D C18D 120.0 . . ?
C14D C13D C12D 119.3(8) . . ?
C18D C13D C12D 120.6(8) . . ?
C15D C14D C13D 120.0 . . ?
C16D C15D C14D 120.0 . . ?
C15D C16D C17D 120.0 . . ?
C16D C17D C18D 120.0 . . ?
C17D C18D C13D 120.0 . . ?
C24B C19B C20B 119.2(4) . . ?
C24B C19B C9B 121.6(3) . . ?
C20B C19B C9B 119.2(3) . . ?
C21B C20B C19B 120.8(4) . . ?
C22B C21B C20B 120.2(4) . . ?
C21B C22B C23B 119.5(4) . . ?
C22B C23B C24B 121.0(4) . . ?
C19B C24B C23B 119.3(4) . . ?
C27B C25B C28B 110.0(9) . . ?
C27B C25B C26B 114.1(9) . . ?
C28B C25B C26B 111.8(9) . . ?
C27B C25B O3B 109.2(10) . . ?
C28B C25B O3B 112.7(7) . . ?
C26B C25B O3B 98.6(5) . . ?
C29B C26B O4B 104.5(10) . . ?
C29B C26B C25B 115.2(10) . . ?
O4B C26B C25B 97.4(5) . . ?
C29B C26B C30B 113.9(10) . . ?
O4B C26B C30B 112.3(6) . . ?
C25B C26B C30B 112.0(8) . . ?
O3B C25D C27D 115.1(10) . . ?
O3B C25D C26D 96.8(8) . . ?
C27D C25D C26D 122.4(14) . . ?
O3B C25D C28D 97.5(13) . . ?
C27D C25D C28D 110.2(17) . . ?
C26D C25D C28D 111.5(17) . . ?
C29D C26D O4B 119.3(11) . . ?
C29D C26D C25D 120.9(16) . . ?
O4B C26D C25D 93.2(7) . . ?
C29D C26D C30D 114.8(19) . . ?
O4B C26D C30D 97.8(15) . . ?
C25D C26D C30D 106.7(16) . . ?
O3B B1B O4B 111.8(4) . . ?
O3B B1B C10B 122.3(3) . . ?
O4B B1B C10B 125.9(4) . . ?
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
O1A C1A 1.209(4) . ?
O2A C8A 1.206(4) . ?
O3A B1A 1.362(4) . ?
O3A C25A 1.471(5) . ?
O4A B1A 1.362(4) . ?
O4A C26A 1.470(4) . ?
N1A C1A 1.393(4) . ?
N1A C8A 1.409(4) . ?
N1A C9A 1.481(3) . ?
C1A C2A 1.487(4) . ?
C2A C7A 1.375(5) . ?
C2A C3A 1.389(4) . ?
C3A C4A 1.387(6) . ?
C4A C5A 1.379(7) . ?
C5A C6A 1.400(6) . ?
C6A C7A 1.384(4) . ?
C7A C8A 1.492(4) . ?
C9A C19A 1.520(4) . ?
C9A C10A 1.535(4) . ?
C10A C11A 1.550(4) . ?
C10A B1A 1.580(4) . ?
C11A C12A 1.517(6) . ?
C12A C13A 1.484(6) . ?
C12A C13C 1.591(8) . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C13C C14C 1.3900 . ?
C13C C18C 1.3900 . ?
C14C C15C 1.3900 . ?
C15C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C17C C18C 1.3900 . ?
C19A C20A 1.390(4) . ?
C19A C24A 1.398(4) . ?
C20A C21A 1.390(5) . ?
C21A C22A 1.375(7) . ?
C22A C23A 1.372(7) . ?
C23A C24A 1.388(5) . ?
C25A C27A 1.523(7) . ?
C25A C26A 1.526(6) . ?
C25A C28A 1.531(8) . ?
C26A C29A 1.487(7) . ?
C26A C30A 1.532(8) . ?
O1B C1B 1.205(5) . ?
O2B C8B 1.208(4) . ?
O3B B1B 1.333(5) . ?
O3B C25D 1.431(12) . ?
O3B C25B 1.540(9) . ?
O4B B1B 1.341(5) . ?
O4B C26D 1.503(11) . ?
O4B C26B 1.526(8) . ?
N1B C8B 1.397(4) . ?
N1B C1B 1.399(4) . ?
N1B C9B 1.485(4) . ?
C1B C2B 1.483(5) . ?
C2B C3B 1.381(5) . ?
C2B C7B 1.386(5) . ?
C3B C4B 1.393(8) . ?
C4B C5B 1.374(8) . ?
C5B C6B 1.400(6) . ?
C6B C7B 1.383(5) . ?
C7B C8B 1.484(4) . ?
C9B C19B 1.511(5) . ?
C9B C10B 1.530(4) . ?
C10B C11B 1.501(7) . ?
C10B B1B 1.574(5) . ?
C10B C11D 1.623(11) . ?
C11B C12B 1.488(10) . ?
C12B C13B 1.531(8) . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C11D C12D 1.496(14) . ?
C12D C13D 1.530(14) . ?
C13D C14D 1.3900 . ?
C13D C18D 1.3900 . ?
C14D C15D 1.3900 . ?
C15D C16D 1.3900 . ?
C16D C17D 1.3900 . ?
C17D C18D 1.3900 . ?
C19B C24B 1.384(5) . ?
C19B C20B 1.388(5) . ?
C20B C21B 1.380(6) . ?
C21B C22B 1.367(8) . ?
C22B C23B 1.381(7) . ?
C23B C24B 1.389(6) . ?
C25B C27B 1.50(2) . ?
C25B C28B 1.525(15) . ?
C25B C26B 1.529(11) . ?
C26B C29B 1.50(2) . ?
C26B C30B 1.537(13) . ?
C25D C27D 1.45(2) . ?
C25D C26D 1.549(15) . ?
C25D C28D 1.59(3) . ?
C26D C29D 1.38(2) . ?
C26D C30D 1.63(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8A N1A C1A O1A -176.4(3) . . . . ?
C9A N1A C1A O1A 2.5(5) . . . . ?
C8A N1A C1A C2A 2.8(3) . . . . ?
C9A N1A C1A C2A -178.4(2) . . . . ?
O1A C1A C2A C7A 177.3(3) . . . . ?
N1A C1A C2A C7A -1.8(3) . . . . ?
O1A C1A C2A C3A -0.6(5) . . . . ?
N1A C1A C2A C3A -179.8(3) . . . . ?
C7A C2A C3A C4A 0.1(5) . . . . ?
C1A C2A C3A C4A 177.8(3) . . . . ?
C2A C3A C4A C5A -0.6(5) . . . . ?
C3A C4A C5A C6A 1.0(6) . . . . ?
C4A C5A C6A C7A -0.9(5) . . . . ?
C3A C2A C7A C6A -0.1(5) . . . . ?
C1A C2A C7A C6A -178.2(3) . . . . ?
C3A C2A C7A C8A 178.4(3) . . . . ?
C1A C2A C7A C8A 0.3(3) . . . . ?
C5A C6A C7A C2A 0.5(5) . . . . ?
C5A C6A C7A C8A -177.7(3) . . . . ?
C1A N1A C8A O2A 176.3(3) . . . . ?
C9A N1A C8A O2A -2.5(5) . . . . ?
C1A N1A C8A C7A -2.6(3) . . . . ?
C9A N1A C8A C7A 178.6(2) . . . . ?
C2A C7A C8A O2A -177.5(3) . . . . ?
C6A C7A C8A O2A 0.9(5) . . . . ?
C2A C7A C8A N1A 1.3(3) . . . . ?
C6A C7A C8A N1A 179.7(3) . . . . ?
C1A N1A C9A C19A -106.4(3) . . . . ?
C8A N1A C9A C19A 72.3(3) . . . . ?
C1A N1A C9A C10A 124.7(3) . . . . ?
C8A N1A C9A C10A -56.6(3) . . . . ?
N1A C9A C10A C11A -60.1(3) . . . . ?
C19A C9A C10A C11A 173.0(3) . . . . ?
N1A C9A C10A B1A 178.4(2) . . . . ?
C19A C9A C10A B1A 51.4(3) . . . . ?
C9A C10A C11A C12A 177.6(3) . . . . ?
B1A C10A C11A C12A -61.5(4) . . . . ?
C10A C11A C12A C13A -169.4(4) . . . . ?
C10A C11A C12A C13C 176.8(5) . . . . ?
C11A C12A C13A C14A 80.0(6) . . . . ?
C11A C12A C13A C18A -94.5(5) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C15A -174.5(5) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C12A C13A C18A C17A 174.4(5) . . . . ?
C11A C12A C13C C14C 40.4(10) . . . . ?
C11A C12A C13C C18C -147.6(7) . . . . ?
C18C C13C C14C C15C 0.0 . . . . ?
C12A C13C C14C C15C 171.4(9) . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C C17C 0.0 . . . . ?
C15C C16C C17C C18C 0.0 . . . . ?
C16C C17C C18C C13C 0.0 . . . . ?
C14C C13C C18C C17C 0.0 . . . . ?
C12A C13C C18C C17C -172.7(8) . . . . ?
N1A C9A C19A C20A 97.5(3) . . . . ?
C10A C9A C19A C20A -134.8(3) . . . . ?
N1A C9A C19A C24A -82.7(3) . . . . ?
C10A C9A C19A C24A 45.0(4) . . . . ?
C24A C19A C20A C21A 0.7(5) . . . . ?
C9A C19A C20A C21A -179.5(3) . . . . ?
C19A C20A C21A C22A -0.4(6) . . . . ?
C20A C21A C22A C23A 0.5(7) . . . . ?
C21A C22A C23A C24A -1.0(7) . . . . ?
C22A C23A C24A C19A 1.3(6) . . . . ?
C20A C19A C24A C23A -1.2(5) . . . . ?
C9A C19A C24A C23A 179.0(3) . . . . ?
B1A O3A C25A C27A -146.9(5) . . . . ?
B1A O3A C25A C26A -25.6(4) . . . . ?
B1A O3A C25A C28A 92.5(4) . . . . ?
B1A O4A C26A C29A -150.2(4) . . . . ?
B1A O4A C26A C25A -26.8(4) . . . . ?
B1A O4A C26A C30A 92.4(5) . . . . ?
O3A C25A C26A O4A 31.1(4) . . . . ?
C27A C25A C26A O4A 147.4(5) . . . . ?
C28A C25A C26A O4A -83.6(4) . . . . ?
O3A C25A C26A C29A 149.7(4) . . . . ?
C27A C25A C26A C29A -94.0(6) . . . . ?
C28A C25A C26A C29A 35.1(6) . . . . ?
O3A C25A C26A C30A -82.0(4) . . . . ?
C27A C25A C26A C30A 34.3(6) . . . . ?
C28A C25A C26A C30A 163.3(4) . . . . ?
C26A O4A B1A O3A 11.9(4) . . . . ?
C26A O4A B1A C10A -170.6(3) . . . . ?
C25A O3A B1A O4A 9.4(4) . . . . ?
C25A O3A B1A C10A -168.1(3) . . . . ?
C9A C10A B1A O4A 40.2(4) . . . . ?
C11A C10A B1A O4A -81.5(4) . . . . ?
C9A C10A B1A O3A -142.6(3) . . . . ?
C11A C10A B1A O3A 95.8(4) . . . . ?
C8B N1B C1B O1B -172.9(3) . . . . ?
C9B N1B C1B O1B 3.6(5) . . . . ?
C8B N1B C1B C2B 5.2(3) . . . . ?
C9B N1B C1B C2B -178.3(2) . . . . ?
O1B C1B C2B C3B -3.9(6) . . . . ?
N1B C1B C2B C3B 178.1(3) . . . . ?
O1B C1B C2B C7B 175.2(3) . . . . ?
N1B C1B C2B C7B -2.8(3) . . . . ?
C7B C2B C3B C4B 0.6(5) . . . . ?
C1B C2B C3B C4B 179.7(3) . . . . ?
C2B C3B C4B C5B -1.1(5) . . . . ?
C3B C4B C5B C6B 0.6(6) . . . . ?
C4B C5B C6B C7B 0.4(6) . . . . ?
C5B C6B C7B C2B -0.9(5) . . . . ?
C5B C6B C7B C8B -178.8(3) . . . . ?
C3B C2B C7B C6B 0.3(5) . . . . ?
C1B C2B C7B C6B -178.9(3) . . . . ?
C3B C2B C7B C8B 178.7(3) . . . . ?
C1B C2B C7B C8B -0.6(3) . . . . ?
C1B N1B C8B O2B 173.9(3) . . . . ?
C9B N1B C8B O2B -2.2(5) . . . . ?
C1B N1B C8B C7B -5.5(3) . . . . ?
C9B N1B C8B C7B 178.4(3) . . . . ?
C6B C7B C8B O2B 2.4(6) . . . . ?
C2B C7B C8B O2B -175.7(3) . . . . ?
C6B C7B C8B N1B -178.2(3) . . . . ?
C2B C7B C8B N1B 3.7(3) . . . . ?
C8B N1B C9B C19B 83.5(4) . . . . ?
C1B N1B C9B C19B -92.3(3) . . . . ?
C8B N1B C9B C10B -44.4(4) . . . . ?
C1B N1B C9B C10B 139.9(3) . . . . ?
N1B C9B C10B C11B -51.0(5) . . . . ?
C19B C9B C10B C11B -177.1(4) . . . . ?
N1B C9B C10B B1B 175.4(3) . . . . ?
C19B C9B C10B B1B 49.3(4) . . . . ?
N1B C9B C10B C11D -69.7(5) . . . . ?
C19B C9B C10B C11D 164.2(5) . . . . ?
C9B C10B C11B C12B -69.4(7) . . . . ?
B1B C10B C11B C12B 63.4(7) . . . . ?
C10B C11B C12B C13B 179.8(5) . . . . ?
C11B C12B C13B C14B 80.2(7) . . . . ?
C11B C12B C13B C18B -95.3(7) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C15B -175.5(6) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
C12B C13B C18B C17B 175.5(6) . . . . ?
C9B C10B C11D C12D 74.7(12) . . . . ?
B1B C10B C11D C12D -167.6(11) . . . . ?
C10B C11D C12D C13D 161.2(10) . . . . ?
C11D C12D C13D C14D -103.9(12) . . . . ?
C11D C12D C13D C18D 72.8(15) . . . . ?
C18D C13D C14D C15D 0.0 . . . . ?
C12D C13D C14D C15D 176.7(9) . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D C17D 0.0 . . . . ?
C15D C16D C17D C18D 0.0 . . . . ?
C16D C17D C18D C13D 0.0 . . . . ?
C14D C13D C18D C17D 0.0 . . . . ?
C12D C13D C18D C17D -176.7(9) . . . . ?
N1B C9B C19B C24B -73.5(4) . . . . ?
C10B C9B C19B C24B 54.3(4) . . . . ?
N1B C9B C19B C20B 106.5(3) . . . . ?
C10B C9B C19B C20B -125.8(3) . . . . ?
C24B C19B C20B C21B -0.7(6) . . . . ?
C9B C19B C20B C21B 179.4(4) . . . . ?
C19B C20B C21B C22B 1.0(7) . . . . ?
C20B C21B C22B C23B -0.5(8) . . . . ?
C21B C22B C23B C24B -0.4(7) . . . . ?
C20B C19B C24B C23B -0.2(6) . . . . ?
C9B C19B C24B C23B 179.7(3) . . . . ?
C22B C23B C24B C19B 0.8(7) . . . . ?
B1B O3B C25B C27B -154.4(7) . . . . ?
B1B O3B C25B C28B 83.0(8) . . . . ?
B1B O3B C25B C26B -35.0(8) . . . . ?
B1B O4B C26B C29B -154.4(9) . . . . ?
B1B O4B C26B C25B -35.8(7) . . . . ?
B1B O4B C26B C30B 81.7(7) . . . . ?
C27B C25B C26B C29B -94.6(15) . . . . ?
C28B C25B C26B C29B 31.0(13) . . . . ?
O3B C25B C26B C29B 149.8(10) . . . . ?
C27B C25B C26B O4B 155.4(10) . . . . ?
C28B C25B C26B O4B -78.9(8) . . . . ?
O3B C25B C26B O4B 39.9(7) . . . . ?
C27B C25B C26B C30B 37.7(12) . . . . ?
C28B C25B C26B C30B 163.4(7) . . . . ?
O3B C25B C26B C30B -77.8(7) . . . . ?
B1B O3B C25D C27D -85.7(12) . . . . ?
B1B O3B C25D C26D 44.9(9) . . . . ?
B1B O3B C25D C28D 157.7(16) . . . . ?
B1B O4B C26D C29D -85.1(17) . . . . ?
B1B O4B C26D C25D 43.3(9) . . . . ?
B1B O4B C26D C30D 150.6(13) . . . . ?
O3B C25D C26D C29D 75.2(14) . . . . ?
C27D C25D C26D C29D -159.3(14) . . . . ?
C28D C25D C26D C29D -26(2) . . . . ?
O3B C25D C26D O4B -52.1(10) . . . . ?
C27D C25D C26D O4B 73.5(12) . . . . ?
C28D C25D C26D O4B -152.9(13) . . . . ?
O3B C25D C26D C30D -151.2(15) . . . . ?
C27D C25D C26D C30D -25.7(19) . . . . ?
C28D C25D C26D C30D 108(2) . . . . ?
C25D O3B B1B O4B -18.0(7) . . . . ?
C25B O3B B1B O4B 13.3(6) . . . . ?
C25D O3B B1B C10B 162.6(6) . . . . ?
C25B O3B B1B C10B -166.1(5) . . . . ?
C26D O4B B1B O3B -18.6(7) . . . . ?
C26B O4B B1B O3B 14.9(6) . . . . ?
C26D O4B B1B C10B 160.7(6) . . . . ?
C26B O4B B1B C10B -165.7(5) . . . . ?
C11B C10B B1B O3B 91.7(6) . . . . ?
C9B C10B B1B O3B -131.1(4) . . . . ?
C11D C10B B1B O3B 114.7(6) . . . . ?
C11B C10B B1B O4B -87.6(6) . . . . ?
C9B C10B B1B O4B 49.6(5) . . . . ?
C11D C10B B1B O4B -64.6(6) . . . . ?
