# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2330177'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H13 B12 O2, C16 H36 N'
_chemical_formula_sum            'C18 H49 B12 N O2'
_chemical_formula_weight         441.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.10(3)
_cell_length_b                   15.16(4)
_cell_length_c                   22.21(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5757(20)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4588
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.576
_cell_measurement_theta_min      2.211
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19274
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3202
_reflns_number_total             5050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+3.3336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1(0.9) O2(0.9) C1(0.9) C2(0.9) H2A(0.9) H2B(0.9) H2C(0.9) H1(0.1)
 H11(0.9) O4(0.1) O3(0.1) C19(0.1) C20(0.1) H20A(0.1) H20B(0.1) H20C(0.1)
 Fixed Uiso: H2A(0.063) H2B(0.063) H2C(0.063) H1(0.038) H3(0.036) H4(0.037)
 H5(0.04) H6(0.041) H7(0.037) H8(0.038) H9(0.037) H10(0.041) H11(0.039)
 H12(0.039) H3A(0.039) H3B(0.039) H4A(0.042) H4B(0.042) H5A(0.05) H5B(0.05)
 H6A(0.073) H6B(0.073) H6C(0.073) H7A(0.043) H7B(0.043) H8A(0.047) H8B(0.047)
 H9A(0.051) H9B(0.051) H10A(0.09) H10B(0.09) H10C(0.09) H11A(0.036) H11B(0.036)
 H12A(0.04) H12B(0.04) H13A(0.045) H13B(0.045) H14A(0.067) H14B(0.067)
 H14C(0.067) H15A(0.039) H15B(0.039) H16A(0.042) H16B(0.042) H17A(0.043)
 H17B(0.043) H18A(0.077) H18B(0.077) H18C(0.077) H20A(0.063) H20B(0.063)
 H20C(0.063)
 Fixed X: H2A(0.400987) H2B(0.37118) H2C(0.33783) H1(0.477532) H3(0.455042)
 H4(0.513147) H5(0.617126) H6(0.625795) H7(0.589264) H8(0.586654) H9(0.687612)
 H10(0.754676) H11(0.69394) H12(0.733795) H3A(0.477846) H3B(0.482512)
 H4A(0.347802) H4B(0.335186) H5A(0.401225) H5B(0.418159) H6A(0.312235)
 H6B(0.264734) H6C(0.283637) H7A(0.34209) H7B(0.399332) H8A(0.418531)
 H8B(0.465597) H9A(0.299161) H9B(0.343346) H10A(0.418782) H10B(0.327498)
 H10C(0.373765) H11A(0.366212) H11B(0.453345) H12A(0.367448) H12B(0.457356)
 H13A(0.334427) H13B(0.423808) H14A(0.351913) H14B(0.411035) H14C(0.320552)
 H15A(0.532788) H15B(0.551948) H16A(0.581535) H16B(0.593592) H17A(0.678185)
 H17B(0.688231) H18A(0.738746) H18B(0.792021) H18C(0.73167) H20A(0.657628)
 H20B(0.573959) H20C(0.650204)
 Fixed Y: H2A(0.577184) H2B(0.529211) H2C(0.624408) H1(0.748157) H3(0.707939)
 H4(0.883829) H5(0.860146) H6(0.668915) H7(0.594832) H8(0.788206) H9(0.882225)
 H10(0.749674) H11(0.570873) H12(0.703667) H3A(0.643384) H3B(0.543186)
 H4A(0.525655) H4B(0.629449) H5A(0.621926) H5B(0.51922) H6A(0.539784)
 H6B(0.590675) H6C(0.487827) H7A(0.584008) H7B(0.505245) H8A(0.605043)
 H8B(0.517051) H9A(0.523401) H9B(0.435376) H10A(0.437975) H10B(0.433823)
 H10C(0.525262) H11A(0.723455) H11B(0.760696) H12A(0.732344) H12B(0.762384)
 H13A(0.864464) H13B(0.895129) H14A(0.967526) H14B(0.900378) H14C(0.875196)
 H15A(0.64007) H15B(0.56219) H16A(0.745667) H16B(0.67166) H17A(0.677302)
 H17B(0.599574) H18A(0.704164) H18B(0.700205) H18C(0.779771) H20A(0.380222)
 H20B(0.383267) H20C(0.41604)
 Fixed Z: H2A(1.055122) H2B(0.995188) H2C(1.01283) H1(0.974154) H3(0.845185)
 H4(0.881599) H5(0.989041) H6(1.017946) H7(0.807775) H8(0.777936) H9(0.867004)
 H10(0.950227) H11(0.914524) H12(0.820518) H3A(0.554562) H3B(0.576267)
 H4A(0.567523) H4B(0.557702) H5A(0.463708) H5B(0.473773) H6A(0.406444)
 H6B(0.457897) H6C(0.465168) H7A(0.676856) H7B(0.659088) H8A(0.766755)
 H8B(0.749635) H9A(0.77296) H9B(0.751983) H10A(0.842016) H10B(0.85769)
 H10C(0.863032) H11A(0.625761) H11B(0.622462) H12A(0.731682) H12B(0.730933)
 H13A(0.676547) H13B(0.681235) H14A(0.75728) H14B(0.789213) H14C(0.782534)
 H15A(0.712439) H15B(0.666482) H16A(0.644714) H16B(0.593985) H17A(0.706287)
 H17B(0.658138) H18A(0.587235) H18B(0.646407) H18C(0.63722) H20A(0.941775)
 H20B(0.974002) H20C(1.009302)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.45875(11) 0.71339(14) 0.98173(9) 0.0346(4) Uani 0.9 1 d . . P A 1
O2 O 0.49431(11) 0.57933(14) 0.94611(9) 0.0346(4) Uani 0.9 1 d . . P A 1
C1 C 0.44838(16) 0.6287(2) 0.97865(13) 0.0330(7) Uani 0.9 1 d . . P A 1
C2 C 0.3841(3) 0.5863(3) 1.0134(2) 0.0422(11) Uani 0.9 1 d . . P A 1
H2A H 0.400987 0.577184 1.055122 0.063 Uiso 0.9 1 calc R U P A 1
H2B H 0.371180 0.529211 0.995188 0.063 Uiso 0.9 1 calc R U P A 1
H2C H 0.337830 0.624408 1.012830 0.063 Uiso 0.9 1 calc R U P A 1
B1 B 0.52898(16) 0.7409(2) 0.94334(13) 0.0315(7) Uani 1 1 d . . . . .
H1 H 0.477532 0.748157 0.974154 0.038 Uiso 0.1 1 calc R U P A 2
B2 B 0.55639(16) 0.6384(2) 0.91651(13) 0.0297(7) Uani 1 1 d . . . . .
B3 B 0.51437(16) 0.7160(2) 0.86585(13) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.455042 0.707939 0.845185 0.036 Uiso 1 1 calc R U . . .
B4 B 0.54915(16) 0.8228(2) 0.88796(13) 0.0307(7) Uani 1 1 d . . . . .
H4 H 0.513147 0.883829 0.881599 0.037 Uiso 1 1 calc R U . . .
B5 B 0.61267(17) 0.8083(2) 0.95329(13) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.617126 0.860146 0.989041 0.040 Uiso 1 1 calc R U . . .
B6 B 0.61761(17) 0.6924(2) 0.97055(14) 0.0339(7) Uani 1 1 d . . . . .
H6 H 0.625795 0.668915 1.017946 0.041 Uiso 1 1 calc R U . . .
B7 B 0.59553(16) 0.6472(2) 0.84299(13) 0.0311(7) Uani 1 1 d . . . . .
H7 H 0.589264 0.594832 0.807775 0.037 Uiso 1 1 calc R U . . .
B8 B 0.59334(16) 0.7643(2) 0.82535(13) 0.0316(7) Uani 1 1 d . . . . .
H8 H 0.586654 0.788206 0.777936 0.038 Uiso 1 1 calc R U . . .
B9 B 0.65445(16) 0.8211(2) 0.87934(13) 0.0306(7) Uani 1 1 d . . . . .
H9 H 0.687612 0.882225 0.867004 0.037 Uiso 1 1 calc R U . . .
B10 B 0.69527(17) 0.7409(2) 0.92985(14) 0.0341(7) Uani 1 1 d . . . . .
H10 H 0.754676 0.749674 0.950227 0.041 Uiso 1 1 calc R U . . .
B11 B 0.65920(16) 0.6328(2) 0.90797(14) 0.0328(7) Uani 1 1 d . . . . .
H11 H 0.693940 0.570873 0.914524 0.039 Uiso 0.9 1 calc R U P B 1
B12 B 0.68256(16) 0.7131(2) 0.85127(14) 0.0329(7) Uani 1 1 d . . . . .
H12 H 0.733795 0.703667 0.820518 0.039 Uiso 1 1 calc R U . . .
N1 N 0.44928(11) 0.62844(15) 0.64492(9) 0.0293(5) Uani 1 1 d . . . . .
C3 C 0.45082(14) 0.59773(18) 0.57870(12) 0.0327(6) Uani 1 1 d . . . . .
H3A H 0.477846 0.643384 0.554562 0.039 Uiso 1 1 calc R U . . .
H3B H 0.482512 0.543186 0.576267 0.039 Uiso 1 1 calc R U . . .
C4 C 0.37095(14) 0.57947(19) 0.54962(12) 0.0353(7) Uani 1 1 d . . . . .
H4A H 0.347802 0.525655 0.567523 0.042 Uiso 1 1 calc R U . . .
H4B H 0.335186 0.629449 0.557702 0.042 Uiso 1 1 calc R U . . .
C5 C 0.37992(15) 0.5670(2) 0.48137(13) 0.0418(7) Uani 1 1 d . . . . .
H5A H 0.401225 0.621926 0.463708 0.050 Uiso 1 1 calc R U . . .
H5B H 0.418159 0.519220 0.473773 0.050 Uiso 1 1 calc R U . . .
C6 C 0.30329(17) 0.5443(2) 0.44991(14) 0.0487(8) Uani 1 1 d . . . . .
H6A H 0.312235 0.539784 0.406444 0.073 Uiso 1 1 calc R U . . .
H6B H 0.264734 0.590675 0.457897 0.073 Uiso 1 1 calc R U . . .
H6C H 0.283637 0.487827 0.465168 0.073 Uiso 1 1 calc R U . . .
C7 C 0.39676(14) 0.56294(19) 0.67988(12) 0.0354(7) Uani 1 1 d . . . . .
H7A H 0.342090 0.584008 0.676856 0.043 Uiso 1 1 calc R U . . .
H7B H 0.399332 0.505245 0.659088 0.043 Uiso 1 1 calc R U . . .
C8 C 0.41471(15) 0.5477(2) 0.74567(12) 0.0393(7) Uani 1 1 d . . . . .
H8A H 0.418531 0.605043 0.766755 0.047 Uiso 1 1 calc R U . . .
H8B H 0.465597 0.517051 0.749635 0.047 Uiso 1 1 calc R U . . .
C9 C 0.34941(16) 0.4911(2) 0.77480(13) 0.0426(7) Uani 1 1 d . . . . .
H9A H 0.299161 0.523401 0.772960 0.051 Uiso 1 1 calc R U . . .
H9B H 0.343346 0.435376 0.751983 0.051 Uiso 1 1 calc R U . . .
C10 C 0.36913(19) 0.4702(2) 0.84023(14) 0.0603(10) Uani 1 1 d . . . . .
H10A H 0.418782 0.437975 0.842016 0.090 Uiso 1 1 calc R U . . .
H10B H 0.327498 0.433823 0.857690 0.090 Uiso 1 1 calc R U . . .
H10C H 0.373765 0.525262 0.863032 0.090 Uiso 1 1 calc R U . . .
C11 C 0.41760(14) 0.72300(17) 0.64629(11) 0.0302(6) Uani 1 1 d . . . . .
H11A H 0.366212 0.723455 0.625761 0.036 Uiso 1 1 calc R U . . .
H11B H 0.453345 0.760696 0.622462 0.036 Uiso 1 1 calc R U . . .
C12 C 0.40737(14) 0.76531(18) 0.70853(11) 0.0332(6) Uani 1 1 d . . . . .
H12A H 0.367448 0.732344 0.731682 0.040 Uiso 1 1 calc R U . . .
H12B H 0.457356 0.762384 0.730933 0.040 Uiso 1 1 calc R U . . .
C13 C 0.38197(15) 0.86166(19) 0.70191(12) 0.0374(7) Uani 1 1 d . . . . .
H13A H 0.334427 0.864464 0.676547 0.045 Uiso 1 1 calc R U . . .
H13B H 0.423808 0.895129 0.681235 0.045 Uiso 1 1 calc R U . . .
C14 C 0.36480(17) 0.9052(2) 0.76334(13) 0.0447(8) Uani 1 1 d . . . . .
H14A H 0.351913 0.967526 0.757280 0.067 Uiso 1 1 calc R U . . .
H14B H 0.411035 0.900378 0.789213 0.067 Uiso 1 1 calc R U . . .
H14C H 0.320552 0.875196 0.782534 0.067 Uiso 1 1 calc R U . . .
C15 C 0.53388(13) 0.62411(19) 0.66923(12) 0.0325(6) Uani 1 1 d . . . . .
H15A H 0.532788 0.640070 0.712439 0.039 Uiso 1 1 calc R U . . .
H15B H 0.551948 0.562190 0.666482 0.039 Uiso 1 1 calc R U . . .
C16 C 0.59459(13) 0.68283(19) 0.63789(12) 0.0350(7) Uani 1 1 d . . . . .
H16A H 0.581535 0.745667 0.644714 0.042 Uiso 1 1 calc R U . . .
H16B H 0.593592 0.671660 0.593985 0.042 Uiso 1 1 calc R U . . .
C17 C 0.67696(14) 0.6633(2) 0.66277(12) 0.0356(7) Uani 1 1 d . . . . .
H17A H 0.678185 0.677302 0.706287 0.043 Uiso 1 1 calc R U . . .
H17B H 0.688231 0.599574 0.658138 0.043 Uiso 1 1 calc R U . . .
C18 C 0.74059(15) 0.7167(2) 0.63049(14) 0.0512(9) Uani 1 1 d . . . . .
H18A H 0.738746 0.704164 0.587235 0.077 Uiso 1 1 calc R U . . .
H18B H 0.792021 0.700205 0.646407 0.077 Uiso 1 1 calc R U . . .
H18C H 0.731670 0.779771 0.637220 0.077 Uiso 1 1 calc R U . . .
O4 O 0.6752(9) 0.5467(12) 0.9321(8) 0.0346(4) Uani 0.1 1 d . . P A 2
O3 O 0.5447(10) 0.5446(12) 0.9397(8) 0.0346(4) Uani 0.1 1 d . . P A 2
C19 C 0.6116(14) 0.5067(17) 0.9460(9) 0.0330(7) Uani 0.1 1 d D . P A 2
C20 C 0.625(4) 0.413(3) 0.970(2) 0.0422(11) Uani 0.1 1 d D . P A 2
H20A H 0.657628 0.380222 0.941775 0.063 Uiso 0.1 1 calc R U P A 2
H20B H 0.573959 0.383267 0.974002 0.063 Uiso 0.1 1 calc R U P A 2
H20C H 0.650204 0.416040 1.009302 0.063 Uiso 0.1 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C1 1.297(5) . ?
O1 B1 1.531(4) . ?
O2 C1 1.304(4) . ?
O2 B2 1.537(4) . ?
C1 C2 1.490(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B1 H1 1.1200 . ?
B1 B2 1.729(6) . ?
B1 B3 1.780(5) . ?
B1 B4 1.782(5) . ?
B1 B5 1.772(5) . ?
B1 B6 1.790(5) . ?
B2 B3 1.779(5) . ?
B2 B6 1.791(5) . ?
B2 B7 1.770(5) . ?
B2 B11 1.770(5) . ?
B2 O3 1.526(19) . ?
B3 H3 1.1200 . ?
B3 B4 1.794(6) . ?
B3 B7 1.808(5) . ?
B3 B8 1.780(5) . ?
B4 H4 1.1200 . ?
B4 B5 1.826(5) . ?
B4 B8 1.815(5) . ?
B4 B9 1.811(5) . ?
B5 H5 1.1200 . ?
B5 B6 1.800(6) . ?
B5 B9 1.802(5) . ?
B5 B10 1.819(5) . ?
B6 H6 1.1200 . ?
B6 B10 1.767(5) . ?
B6 B11 1.804(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.817(6) . ?
B7 B11 1.821(5) . ?
B7 B12 1.801(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.809(5) . ?
B8 B12 1.805(5) . ?
B9 H9 1.1200 . ?
B9 B10 1.796(5) . ?
B9 B12 1.817(6) . ?
B10 H10 1.1200 . ?
B10 B11 1.817(6) . ?
B10 B12 1.809(5) . ?
B11 H11 1.1200 . ?
B11 B12 1.797(5) . ?
B11 O4 1.436(19) . ?
B12 H12 1.1200 . ?
N1 C3 1.543(4) . ?
N1 C7 1.548(4) . ?
N1 C11 1.533(5) . ?
N1 C15 1.545(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.536(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.550(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.544(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.542(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O4 C19 1.28(3) . ?
O3 C19 1.29(3) . ?
C19 C20 1.53(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C1 O1 B1 110.3(2) . . ?
C1 O2 B2 108.6(3) . . ?
O1 C1 O2 121.0(3) . . ?
O1 C1 C2 120.1(3) . . ?
O2 C1 C2 118.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 B1 B2 99.2(2) . . ?
O1 B1 B3 111.8(2) . . ?
O1 B1 B4 136.6(2) . . ?
O1 B1 B5 136.1(2) . . ?
O1 B1 B6 111.4(2) . . ?
B2 B1 H1 120.8 . . ?
B2 B1 B3 60.92(17) . . ?
B2 B1 B4 109.6(3) . . ?
B2 B1 B5 110.0(2) . . ?
B2 B1 B6 61.16(18) . . ?
B3 B1 H1 120.1 . . ?
B3 B1 B4 60.5(2) . . ?
B3 B1 B6 111.0(2) . . ?
B4 B1 H1 120.4 . . ?
B4 B1 B6 110.8(2) . . ?
B5 B1 H1 120.1 . . ?
B5 B1 B3 110.9(2) . . ?
B5 B1 B4 61.83(19) . . ?
B5 B1 B6 60.7(2) . . ?
B6 B1 H1 119.9 . . ?
O2 B2 B1 100.9(2) . . ?
O2 B2 B3 112.1(2) . . ?
O2 B2 B6 112.5(2) . . ?
O2 B2 B7 134.4(2) . . ?
O2 B2 B11 134.7(3) . . ?
B1 B2 B3 61.0(2) . . ?
B1 B2 B6 61.10(19) . . ?
B1 B2 B7 110.7(2) . . ?
B1 B2 B11 110.5(2) . . ?
B3 B2 B6 111.0(3) . . ?
B7 B2 B3 61.26(18) . . ?
B7 B2 B6 111.3(2) . . ?
B7 B2 B11 61.92(16) . . ?
B11 B2 B3 111.4(2) . . ?
B11 B2 B6 60.87(18) . . ?
O3 B2 B1 133.3(7) . . ?
O3 B2 B3 141.0(7) . . ?
O3 B2 B6 106.0(7) . . ?
O3 B2 B7 115.6(7) . . ?
O3 B2 B11 97.0(7) . . ?
B1 B3 H3 123.1 . . ?
B1 B3 B4 59.82(17) . . ?
B1 B3 B7 106.6(2) . . ?
B2 B3 B1 58.1(2) . . ?
B2 B3 H3 123.6 . . ?
B2 B3 B4 106.8(2) . . ?
B2 B3 B7 59.12(19) . . ?
B2 B3 B8 106.6(2) . . ?
B4 B3 H3 120.7 . . ?
B4 B3 B7 110.0(2) . . ?
B7 B3 H3 121.1 . . ?
B8 B3 B1 107.2(2) . . ?
B8 B3 H3 121.6 . . ?
B8 B3 B4 61.03(18) . . ?
B8 B3 B7 60.8(2) . . ?
B1 B4 B3 59.7(2) . . ?
B1 B4 H4 123.8 . . ?
B1 B4 B5 58.82(18) . . ?
B1 B4 B8 105.6(3) . . ?
B1 B4 B9 104.8(2) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B5 107.8(2) . . ?
B3 B4 B8 59.11(18) . . ?
B3 B4 B9 106.7(2) . . ?
B5 B4 H4 121.8 . . ?
B8 B4 H4 122.4 . . ?
B8 B4 B5 107.6(2) . . ?
B9 B4 H4 123.0 . . ?
B9 B4 B5 59.40(18) . . ?
B9 B4 B8 59.88(16) . . ?
B1 B5 B4 59.34(18) . . ?
B1 B5 H5 123.2 . . ?
B1 B5 B6 60.12(19) . . ?
B1 B5 B9 105.6(2) . . ?
B1 B5 B10 105.5(3) . . ?
B4 B5 H5 121.3 . . ?
B6 B5 B4 108.4(2) . . ?
B6 B5 H5 122.1 . . ?
B6 B5 B9 106.3(2) . . ?
B6 B5 B10 58.42(19) . . ?
B9 B5 B4 59.88(19) . . ?
B9 B5 H5 122.9 . . ?
B9 B5 B10 59.46(17) . . ?
B10 B5 B4 107.6(2) . . ?
B10 B5 H5 123.0 . . ?
B1 B6 B2 57.7(2) . . ?
B1 B6 B5 59.16(18) . . ?
B1 B6 H6 123.6 . . ?
B1 B6 B11 106.2(2) . . ?
B2 B6 B5 106.0(2) . . ?
B2 B6 H6 123.9 . . ?
B2 B6 B11 59.00(19) . . ?
B5 B6 H6 121.1 . . ?
B5 B6 B11 110.1(2) . . ?
B10 B6 B1 107.0(3) . . ?
B10 B6 B2 106.6(2) . . ?
B10 B6 B5 61.32(18) . . ?
B10 B6 H6 121.3 . . ?
B10 B6 B11 61.2(2) . . ?
B11 B6 H6 121.1 . . ?
B2 B7 B3 59.62(17) . . ?
B2 B7 H7 123.7 . . ?
B2 B7 B8 105.4(2) . . ?
B2 B7 B11 59.04(19) . . ?
B2 B7 B12 105.1(2) . . ?
B3 B7 H7 122.1 . . ?
B3 B7 B8 58.81(18) . . ?
B3 B7 B11 107.8(2) . . ?
B8 B7 H7 122.7 . . ?
B8 B7 B11 107.5(2) . . ?
B11 B7 H7 121.7 . . ?
B12 B7 B3 106.6(3) . . ?
B12 B7 H7 122.9 . . ?
B12 B7 B8 59.86(19) . . ?
B12 B7 B11 59.47(18) . . ?
B3 B8 B4 59.9(2) . . ?
B3 B8 B7 60.35(18) . . ?
B3 B8 H8 122.1 . . ?
B3 B8 B9 107.4(2) . . ?
B3 B8 B12 107.6(2) . . ?
B4 B8 B7 108.7(2) . . ?
B4 B8 H8 121.3 . . ?
B7 B8 H8 121.4 . . ?
B9 B8 B4 59.96(19) . . ?
B9 B8 B7 108.1(2) . . ?
B9 B8 H8 121.9 . . ?
B12 B8 B4 108.5(2) . . ?
B12 B8 B7 59.63(18) . . ?
B12 B8 H8 121.7 . . ?
B12 B8 B9 60.4(2) . . ?
B4 B9 H9 121.2 . . ?
B4 B9 B12 108.2(2) . . ?
B5 B9 B4 60.73(16) . . ?
B5 B9 B8 108.9(2) . . ?
B5 B9 H9 120.9 . . ?
B5 B9 B12 108.7(2) . . ?
B8 B9 B4 60.17(18) . . ?
B8 B9 H9 121.6 . . ?
B8 B9 B12 59.72(18) . . ?
B10 B9 B4 109.3(2) . . ?
B10 B9 B5 60.75(19) . . ?
B10 B9 B8 108.4(3) . . ?
B10 B9 H9 121.1 . . ?
B10 B9 B12 60.1(2) . . ?
B12 B9 H9 121.8 . . ?
B5 B10 H10 121.4 . . ?
B6 B10 B5 60.3(2) . . ?
B6 B10 B9 108.0(2) . . ?
B6 B10 H10 121.6 . . ?
B6 B10 B11 60.43(18) . . ?
B6 B10 B12 107.9(2) . . ?
B9 B10 B5 59.79(19) . . ?
B9 B10 H10 121.6 . . ?
B9 B10 B11 108.2(2) . . ?
B9 B10 B12 60.5(2) . . ?
B11 B10 B5 108.6(2) . . ?
B11 B10 H10 121.6 . . ?
B12 B10 B5 108.3(2) . . ?
B12 B10 H10 121.8 . . ?
B12 B10 B11 59.41(17) . . ?
B2 B11 B6 60.13(17) . . ?
B2 B11 B7 59.03(17) . . ?
B2 B11 B10 105.4(2) . . ?
B2 B11 H11 123.6 . . ?
B2 B11 B12 105.3(2) . . ?
B6 B11 B7 108.4(2) . . ?
B6 B11 B10 58.40(19) . . ?
B6 B11 H11 121.9 . . ?
B7 B11 H11 121.4 . . ?
B10 B11 B7 107.8(2) . . ?
B10 B11 H11 122.7 . . ?
B12 B11 B6 106.8(3) . . ?
B12 B11 B7 59.71(18) . . ?
B12 B11 B10 60.1(2) . . ?
B12 B11 H11 122.7 . . ?
O4 B11 B2 101.1(7) . . ?
O4 B11 B6 104.0(7) . . ?
O4 B11 B7 121.2(8) . . ?
O4 B11 B10 130.9(8) . . ?
O4 B11 B12 146.6(7) . . ?
B7 B12 B8 60.5(2) . . ?
B7 B12 B9 108.4(2) . . ?
B7 B12 B10 109.1(2) . . ?
B7 B12 H12 120.9 . . ?
B8 B12 B9 59.92(17) . . ?
B8 B12 B10 108.0(2) . . ?
B8 B12 H12 121.4 . . ?
B9 B12 H12 122.1 . . ?
B10 B12 B9 59.38(17) . . ?
B10 B12 H12 121.6 . . ?
B11 B12 B7 60.82(18) . . ?
B11 B12 B8 109.1(2) . . ?
B11 B12 B9 108.1(3) . . ?
B11 B12 B10 60.5(2) . . ?
B11 B12 H12 121.0 . . ?
C3 N1 C7 107.1(2) . . ?
C3 N1 C15 107.73(18) . . ?
C11 N1 C3 107.89(19) . . ?
C11 N1 C7 112.6(2) . . ?
C11 N1 C15 111.3(2) . . ?
C15 N1 C7 109.9(2) . . ?
N1 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N1 116.1(2) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.4(2) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.2(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 107.9 . . ?
N1 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 N1 117.8(2) . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 110.0(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.7(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 108.1 . . ?
N1 C11 H11B 108.1 . . ?
N1 C11 C12 116.7(2) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.2(2) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.1(2) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N1 116.7(2) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.1(2) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.3(3) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O4 B11 111.0(16) . . ?
C19 O3 B2 109.6(16) . . ?
O4 C19 O3 121(2) . . ?
O4 C19 C20 114(3) . . ?
O3 C19 C20 125(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
O1 B1 B2 O2 0.5(2) . . . . ?
O1 B1 B2 B3 109.9(2) . . . . ?
O1 B1 B2 B6 -109.4(2) . . . . ?
O1 B1 B2 B7 147.0(2) . . . . ?
O1 B1 B2 B11 -146.3(2) . . . . ?
O1 B1 B3 B2 -88.6(3) . . . . ?
O1 B1 B3 B4 132.3(3) . . . . ?
O1 B1 B3 B7 -123.8(3) . . . . ?
O1 B1 B3 B8 172.3(2) . . . . ?
O1 B1 B4 B3 -91.3(4) . . . . ?
O1 B1 B4 B5 128.6(4) . . . . ?
O1 B1 B4 B8 -130.0(3) . . . . ?
O1 B1 B4 B9 167.8(3) . . . . ?
O1 B1 B5 B4 -129.2(4) . . . . ?
O1 B1 B5 B6 91.1(4) . . . . ?
O1 B1 B5 B9 -168.7(3) . . . . ?
O1 B1 B5 B10 129.3(3) . . . . ?
O1 B1 B6 B2 88.9(3) . . . . ?
O1 B1 B6 B5 -131.9(3) . . . . ?
O1 B1 B6 B10 -171.8(2) . . . . ?
O1 B1 B6 B11 124.0(3) . . . . ?
O2 B2 B3 B1 90.4(2) . . . . ?
O2 B2 B3 B4 126.6(2) . . . . ?
O2 B2 B3 B7 -129.7(3) . . . . ?
O2 B2 B3 B8 -169.4(2) . . . . ?
O2 B2 B6 B1 -90.3(3) . . . . ?
O2 B2 B6 B5 -126.0(2) . . . . ?
O2 B2 B6 B10 169.8(2) . . . . ?
O2 B2 B6 B11 129.9(3) . . . . ?
O2 B2 B7 B3 93.7(4) . . . . ?
O2 B2 B7 B8 132.1(3) . . . . ?
O2 B2 B7 B11 -126.4(4) . . . . ?
O2 B2 B7 B12 -165.6(3) . . . . ?
O2 B2 B11 B6 -93.7(4) . . . . ?
O2 B2 B11 B7 126.1(4) . . . . ?
O2 B2 B11 B10 -132.1(3) . . . . ?
O2 B2 B11 B12 165.4(3) . . . . ?
C1 O1 B1 B2 -0.3(3) . . . . ?
C1 O1 B1 B3 62.0(3) . . . . ?
C1 O1 B1 B4 131.5(3) . . . . ?
C1 O1 B1 B5 -132.3(3) . . . . ?
C1 O1 B1 B6 -62.8(3) . . . . ?
C1 O2 B2 B1 -0.5(3) . . . . ?
C1 O2 B2 B3 -63.4(3) . . . . ?
C1 O2 B2 B6 62.5(3) . . . . ?
C1 O2 B2 B7 -134.3(3) . . . . ?
C1 O2 B2 B11 133.2(3) . . . . ?
B1 O1 C1 O2 -0.1(4) . . . . ?
B1 O1 C1 C2 178.8(3) . . . . ?
B1 B2 B3 B4 36.2(2) . . . . ?
B1 B2 B3 B7 139.9(2) . . . . ?
B1 B2 B3 B8 100.2(2) . . . . ?
B1 B2 B6 B5 -35.7(2) . . . . ?
B1 B2 B6 B10 -99.9(3) . . . . ?
B1 B2 B6 B11 -139.9(2) . . . . ?
B1 B2 B7 B3 -37.0(2) . . . . ?
B1 B2 B7 B8 1.4(3) . . . . ?
B1 B2 B7 B11 102.8(2) . . . . ?
B1 B2 B7 B12 63.7(3) . . . . ?
B1 B2 B11 B6 37.0(2) . . . . ?
B1 B2 B11 B7 -103.2(2) . . . . ?
B1 B2 B11 B10 -1.3(3) . . . . ?
B1 B2 B11 B12 -63.8(3) . . . . ?
B1 B2 B11 O4 136.9(8) . . . . ?
B1 B2 O3 C19 -123.1(12) . . . . ?
B1 B3 B4 B5 35.16(19) . . . . ?
B1 B3 B4 B8 135.4(2) . . . . ?
B1 B3 B4 B9 97.7(2) . . . . ?
B1 B3 B7 B2 34.8(2) . . . . ?
B1 B3 B7 B8 -100.7(2) . . . . ?
B1 B3 B7 B11 -0.7(3) . . . . ?
B1 B3 B7 B12 -63.2(3) . . . . ?
B1 B3 B8 B4 -39.4(2) . . . . ?
B1 B3 B8 B7 99.8(2) . . . . ?
B1 B3 B8 B9 -1.5(3) . . . . ?
B1 B3 B8 B12 62.2(3) . . . . ?
B1 B4 B5 B6 36.2(2) . . . . ?
B1 B4 B5 B9 134.8(2) . . . . ?
B1 B4 B5 B10 97.9(3) . . . . ?
B1 B4 B8 B3 39.0(2) . . . . ?
B1 B4 B8 B7 2.2(3) . . . . ?
B1 B4 B8 B9 -98.3(2) . . . . ?
B1 B4 B8 B12 -61.1(3) . . . . ?
B1 B4 B9 B5 -38.9(2) . . . . ?
B1 B4 B9 B8 99.7(3) . . . . ?
B1 B4 B9 B10 -1.0(3) . . . . ?
B1 B4 B9 B12 62.8(3) . . . . ?
B1 B5 B6 B2 35.12(19) . . . . ?
B1 B5 B6 B10 135.6(2) . . . . ?
B1 B5 B6 B11 97.4(2) . . . . ?
B1 B5 B9 B4 39.3(2) . . . . ?
B1 B5 B9 B8 1.9(3) . . . . ?
B1 B5 B9 B10 -99.1(3) . . . . ?
B1 B5 B9 B12 -61.5(3) . . . . ?
B1 B5 B10 B6 -39.0(2) . . . . ?
B1 B5 B10 B9 99.2(2) . . . . ?
B1 B5 B10 B11 -1.4(3) . . . . ?
B1 B5 B10 B12 61.6(3) . . . . ?
B1 B6 B10 B5 38.9(2) . . . . ?
B1 B6 B10 B9 1.6(3) . . . . ?
B1 B6 B10 B11 -99.5(3) . . . . ?
B1 B6 B10 B12 -62.4(3) . . . . ?
B1 B6 B11 B2 -34.6(2) . . . . ?
B1 B6 B11 B7 0.7(3) . . . . ?
B1 B6 B11 B10 100.8(3) . . . . ?
B1 B6 B11 B12 63.7(3) . . . . ?
B1 B6 B11 O4 -129.5(7) . . . . ?
B2 O2 C1 O1 0.5(3) . . . . ?
B2 O2 C1 C2 -178.5(3) . . . . ?
B2 B1 B3 B4 -139.2(2) . . . . ?
B2 B1 B3 B7 -35.26(19) . . . . ?
B2 B1 B3 B8 -99.2(3) . . . . ?
B2 B1 B4 B3 37.4(2) . . . . ?
B2 B1 B4 B5 -102.8(2) . . . . ?
B2 B1 B4 B8 -1.3(3) . . . . ?
B2 B1 B4 B9 -63.6(3) . . . . ?
B2 B1 B5 B4 102.1(3) . . . . ?
B2 B1 B5 B6 -37.6(2) . . . . ?
B2 B1 B5 B9 62.6(3) . . . . ?
B2 B1 B5 B10 0.6(3) . . . . ?
B2 B1 B6 B5 139.2(2) . . . . ?
B2 B1 B6 B10 99.3(3) . . . . ?
B2 B1 B6 B11 35.1(2) . . . . ?
B2 B3 B4 B1 -35.47(19) . . . . ?
B2 B3 B4 B5 -0.3(3) . . . . ?
B2 B3 B4 B8 100.0(2) . . . . ?
B2 B3 B4 B9 62.2(3) . . . . ?
B2 B3 B7 B8 -135.6(2) . . . . ?
B2 B3 B7 B11 -35.5(2) . . . . ?
B2 B3 B7 B12 -98.0(2) . . . . ?
B2 B3 B8 B4 -100.4(3) . . . . ?
B2 B3 B8 B7 38.8(2) . . . . ?
B2 B3 B8 B9 -62.5(3) . . . . ?
B2 B3 B8 B12 1.2(3) . . . . ?
B2 B6 B10 B5 99.5(2) . . . . ?
B2 B6 B10 B9 62.2(3) . . . . ?
B2 B6 B10 B11 -38.9(2) . . . . ?
B2 B6 B10 B12 -1.8(3) . . . . ?
B2 B6 B11 B7 35.3(2) . . . . ?
B2 B6 B11 B10 135.4(2) . . . . ?
B2 B6 B11 B12 98.3(2) . . . . ?
B2 B6 B11 O4 -94.9(7) . . . . ?
B2 B7 B8 B3 -38.79(18) . . . . ?
B2 B7 B8 B4 -2.2(2) . . . . ?
B2 B7 B8 B9 61.4(3) . . . . ?
B2 B7 B8 B12 98.8(2) . . . . ?
B2 B7 B11 B6 -35.8(2) . . . . ?
B2 B7 B11 B10 -97.6(2) . . . . ?
B2 B7 B11 B12 -134.9(2) . . . . ?
B2 B7 B11 O4 84.2(8) . . . . ?
B2 B7 B12 B8 -99.3(2) . . . . ?
B2 B7 B12 B9 -62.0(3) . . . . ?
B2 B7 B12 B10 1.1(3) . . . . ?
B2 B7 B12 B11 39.0(2) . . . . ?
B2 B11 B12 B7 -39.0(2) . . . . ?
B2 B11 B12 B8 -1.2(3) . . . . ?
B2 B11 B12 B9 62.4(3) . . . . ?
B2 B11 B12 B10 99.2(2) . . . . ?
B2 B11 O4 C19 4.3(15) . . . . ?
B2 O3 C19 O4 -2(2) . . . . ?
B2 O3 C19 C20 178(2) . . . . ?
B3 B1 B2 O2 -109.4(2) . . . . ?
B3 B1 B2 B6 140.8(2) . . . . ?
B3 B1 B2 B7 37.2(2) . . . . ?
B3 B1 B2 B11 103.8(2) . . . . ?
B3 B1 B2 O3 -134.2(10) . . . . ?
B3 B1 B4 B5 -140.1(2) . . . . ?
B3 B1 B4 B8 -38.7(2) . . . . ?
B3 B1 B4 B9 -101.0(2) . . . . ?
B3 B1 B5 B4 36.6(2) . . . . ?
B3 B1 B5 B6 -103.1(2) . . . . ?
B3 B1 B5 B9 -2.9(3) . . . . ?
B3 B1 B5 B10 -64.9(3) . . . . ?
B3 B1 B6 B2 -36.3(2) . . . . ?
B3 B1 B6 B5 102.8(2) . . . . ?
B3 B1 B6 B10 62.9(3) . . . . ?
B3 B1 B6 B11 -1.2(3) . . . . ?
B3 B2 B6 B1 36.3(2) . . . . ?
B3 B2 B6 B5 0.6(3) . . . . ?
B3 B2 B6 B10 -63.6(3) . . . . ?
B3 B2 B6 B11 -103.5(2) . . . . ?
B3 B2 B7 B8 38.40(19) . . . . ?
B3 B2 B7 B11 139.9(2) . . . . ?
B3 B2 B7 B12 100.7(3) . . . . ?
B3 B2 B11 B6 102.8(3) . . . . ?
B3 B2 B11 B7 -37.4(2) . . . . ?
B3 B2 B11 B10 64.5(3) . . . . ?
B3 B2 B11 B12 2.0(3) . . . . ?
B3 B2 B11 O4 -157.3(8) . . . . ?
B3 B2 O3 C19 141.0(12) . . . . ?
B3 B4 B5 B1 -35.5(2) . . . . ?
B3 B4 B5 B6 0.7(3) . . . . ?
B3 B4 B5 B9 99.3(2) . . . . ?
B3 B4 B5 B10 62.4(3) . . . . ?
B3 B4 B8 B7 -36.80(19) . . . . ?
B3 B4 B8 B9 -137.3(2) . . . . ?
B3 B4 B8 B12 -100.1(3) . . . . ?
B3 B4 B9 B5 -101.1(2) . . . . ?
B3 B4 B9 B8 37.4(2) . . . . ?
B3 B4 B9 B10 -63.3(3) . . . . ?
B3 B4 B9 B12 0.5(3) . . . . ?
B3 B7 B8 B4 36.59(18) . . . . ?
B3 B7 B8 B9 100.1(2) . . . . ?
B3 B7 B8 B12 137.6(2) . . . . ?
B3 B7 B11 B2 35.7(2) . . . . ?
B3 B7 B11 B6 -0.1(3) . . . . ?
B3 B7 B11 B10 -61.8(3) . . . . ?
B3 B7 B11 B12 -99.2(3) . . . . ?
B3 B7 B11 O4 119.9(8) . . . . ?
B3 B7 B12 B8 -37.0(2) . . . . ?
B3 B7 B12 B9 0.3(3) . . . . ?
B3 B7 B12 B10 63.3(3) . . . . ?
B3 B7 B12 B11 101.2(2) . . . . ?
B3 B8 B9 B4 -37.9(2) . . . . ?
B3 B8 B9 B5 -0.3(3) . . . . ?
B3 B8 B9 B10 64.2(3) . . . . ?
B3 B8 B9 B12 100.8(3) . . . . ?
B3 B8 B12 B7 38.0(2) . . . . ?
B3 B8 B12 B9 -100.4(3) . . . . ?
B3 B8 B12 B10 -64.2(3) . . . . ?
B3 B8 B12 B11 0.0(3) . . . . ?
B4 B1 B2 O2 -146.6(2) . . . . ?
B4 B1 B2 B3 -37.2(2) . . . . ?
B4 B1 B2 B6 103.6(2) . . . . ?
B4 B1 B2 B7 0.0(3) . . . . ?
B4 B1 B2 B11 66.6(3) . . . . ?
B4 B1 B2 O3 -171.4(9) . . . . ?
B4 B1 B3 B2 139.2(2) . . . . ?
B4 B1 B3 B7 103.9(3) . . . . ?
B4 B1 B3 B8 40.0(2) . . . . ?
B4 B1 B5 B6 -139.7(2) . . . . ?
B4 B1 B5 B9 -39.6(2) . . . . ?
B4 B1 B5 B10 -101.5(2) . . . . ?
B4 B1 B6 B2 -101.6(3) . . . . ?
B4 B1 B6 B5 37.6(2) . . . . ?
B4 B1 B6 B10 -2.3(3) . . . . ?
B4 B1 B6 B11 -66.4(3) . . . . ?
B4 B3 B7 B2 98.1(2) . . . . ?
B4 B3 B7 B8 -37.4(2) . . . . ?
B4 B3 B7 B11 62.6(3) . . . . ?
B4 B3 B7 B12 0.1(3) . . . . ?
B4 B3 B8 B7 139.2(2) . . . . ?
B4 B3 B8 B9 37.9(2) . . . . ?
B4 B3 B8 B12 101.6(3) . . . . ?
B4 B5 B6 B1 -35.89(19) . . . . ?
B4 B5 B6 B2 -0.8(3) . . . . ?
B4 B5 B6 B10 99.8(2) . . . . ?
B4 B5 B6 B11 61.5(3) . . . . ?
B4 B5 B9 B8 -37.4(2) . . . . ?
B4 B5 B9 B10 -138.4(2) . . . . ?
B4 B5 B9 B12 -100.8(2) . . . . ?
B4 B5 B10 B6 -101.1(2) . . . . ?
B4 B5 B10 B9 37.1(2) . . . . ?
B4 B5 B10 B11 -63.6(3) . . . . ?
B4 B5 B10 B12 -0.6(3) . . . . ?
B4 B8 B9 B5 37.6(2) . . . . ?
B4 B8 B9 B10 102.1(2) . . . . ?
B4 B8 B9 B12 138.7(2) . . . . ?
B4 B8 B12 B7 101.3(2) . . . . ?
B4 B8 B12 B9 -37.1(2) . . . . ?
B4 B8 B12 B10 -0.9(3) . . . . ?
B4 B8 B12 B11 63.3(3) . . . . ?
B4 B9 B10 B5 -37.9(2) . . . . ?
B4 B9 B10 B6 -0.4(3) . . . . ?
B4 B9 B10 B11 63.6(3) . . . . ?
B4 B9 B10 B12 100.4(2) . . . . ?
B4 B9 B12 B7 -0.5(3) . . . . ?
B4 B9 B12 B8 37.1(2) . . . . ?
B4 B9 B12 B10 -102.2(2) . . . . ?
B4 B9 B12 B11 -64.9(2) . . . . ?
B5 B1 B2 O2 147.2(2) . . . . ?
B5 B1 B2 B3 -103.4(2) . . . . ?
B5 B1 B2 B6 37.4(2) . . . . ?
B5 B1 B2 B7 -66.2(3) . . . . ?
B5 B1 B2 B11 0.4(3) . . . . ?
B5 B1 B2 O3 122.4(10) . . . . ?
B5 B1 B3 B2 101.9(3) . . . . ?
B5 B1 B3 B4 -37.2(2) . . . . ?
B5 B1 B3 B7 66.7(3) . . . . ?
B5 B1 B3 B8 2.8(3) . . . . ?
B5 B1 B4 B3 140.1(2) . . . . ?
B5 B1 B4 B8 101.4(2) . . . . ?
B5 B1 B4 B9 39.2(2) . . . . ?
B5 B1 B6 B2 -139.2(2) . . . . ?
B5 B1 B6 B10 -39.9(2) . . . . ?
B5 B1 B6 B11 -104.0(2) . . . . ?
B5 B4 B8 B3 100.6(2) . . . . ?
B5 B4 B8 B7 63.8(3) . . . . ?
B5 B4 B8 B9 -36.7(2) . . . . ?
B5 B4 B8 B12 0.5(3) . . . . ?
B5 B4 B9 B8 138.5(3) . . . . ?
B5 B4 B9 B10 37.9(2) . . . . ?
B5 B4 B9 B12 101.7(2) . . . . ?
B5 B6 B10 B9 -37.3(2) . . . . ?
B5 B6 B10 B11 -138.4(2) . . . . ?
B5 B6 B10 B12 -101.3(2) . . . . ?
B5 B6 B11 B2 -97.1(2) . . . . ?
B5 B6 B11 B7 -61.7(3) . . . . ?
B5 B6 B11 B10 38.3(2) . . . . ?
B5 B6 B11 B12 1.2(3) . . . . ?
B5 B6 B11 O4 168.0(7) . . . . ?
B5 B9 B10 B6 37.5(2) . . . . ?
B5 B9 B10 B11 101.4(2) . . . . ?
B5 B9 B10 B12 138.2(2) . . . . ?
B5 B9 B12 B7 63.9(2) . . . . ?
B5 B9 B12 B8 101.4(2) . . . . ?
B5 B9 B12 B10 -37.8(2) . . . . ?
B5 B9 B12 B11 -0.5(3) . . . . ?
B5 B10 B11 B2 1.7(3) . . . . ?
B5 B10 B11 B6 -37.5(2) . . . . ?
B5 B10 B11 B7 63.5(3) . . . . ?
B5 B10 B11 B12 100.7(2) . . . . ?
B5 B10 B11 O4 -118.5(9) . . . . ?
B5 B10 B12 B7 -63.3(3) . . . . ?
B5 B10 B12 B8 0.9(3) . . . . ?
B5 B10 B12 B9 37.3(2) . . . . ?
B5 B10 B12 B11 -101.3(3) . . . . ?
B6 B1 B2 O2 109.8(2) . . . . ?
B6 B1 B2 B3 -140.8(2) . . . . ?
B6 B1 B2 B7 -103.6(2) . . . . ?
B6 B1 B2 B11 -36.9(2) . . . . ?
B6 B1 B2 O3 85.0(10) . . . . ?
B6 B1 B3 B2 36.4(2) . . . . ?
B6 B1 B3 B4 -102.7(3) . . . . ?
B6 B1 B3 B7 1.2(3) . . . . ?
B6 B1 B3 B8 -62.7(3) . . . . ?
B6 B1 B4 B3 103.0(2) . . . . ?
B6 B1 B4 B5 -37.1(2) . . . . ?
B6 B1 B4 B8 64.3(3) . . . . ?
B6 B1 B4 B9 2.0(3) . . . . ?
B6 B1 B5 B4 139.7(2) . . . . ?
B6 B1 B5 B9 100.1(2) . . . . ?
B6 B1 B5 B10 38.2(2) . . . . ?
B6 B2 B3 B1 -36.4(2) . . . . ?
B6 B2 B3 B4 -0.2(3) . . . . ?
B6 B2 B3 B7 103.5(2) . . . . ?
B6 B2 B3 B8 63.8(3) . . . . ?
B6 B2 B7 B3 -103.0(3) . . . . ?
B6 B2 B7 B8 -64.6(3) . . . . ?
B6 B2 B7 B11 36.9(2) . . . . ?
B6 B2 B7 B12 -2.3(3) . . . . ?
B6 B2 B11 B7 -140.2(3) . . . . ?
B6 B2 B11 B10 -38.3(2) . . . . ?
B6 B2 B11 B12 -100.9(3) . . . . ?
B6 B2 B11 O4 99.9(8) . . . . ?
B6 B2 O3 C19 -57.9(14) . . . . ?
B6 B5 B9 B4 102.1(2) . . . . ?
B6 B5 B9 B8 64.7(3) . . . . ?
B6 B5 B9 B10 -36.3(2) . . . . ?
B6 B5 B9 B12 1.3(2) . . . . ?
B6 B5 B10 B9 138.2(2) . . . . ?
B6 B5 B10 B11 37.6(2) . . . . ?
B6 B5 B10 B12 100.6(2) . . . . ?
B6 B10 B11 B2 39.2(2) . . . . ?
B6 B10 B11 B7 101.0(2) . . . . ?
B6 B10 B11 B12 138.2(2) . . . . ?
B6 B10 B11 O4 -81.0(9) . . . . ?
B6 B10 B12 B7 0.4(3) . . . . ?
B6 B10 B12 B8 64.6(3) . . . . ?
B6 B10 B12 B9 101.0(3) . . . . ?
B6 B10 B12 B11 -37.5(2) . . . . ?
B6 B11 B12 B7 -101.8(2) . . . . ?
B6 B11 B12 B8 -64.0(3) . . . . ?
B6 B11 B12 B9 -0.4(3) . . . . ?
B6 B11 B12 B10 36.4(2) . . . . ?
B6 B11 O4 C19 66.0(14) . . . . ?
B7 B2 B3 B1 -139.9(2) . . . . ?
B7 B2 B3 B4 -103.7(2) . . . . ?
B7 B2 B3 B8 -39.6(2) . . . . ?
B7 B2 B6 B1 102.6(3) . . . . ?
B7 B2 B6 B5 66.8(3) . . . . ?
B7 B2 B6 B10 2.6(3) . . . . ?
B7 B2 B6 B11 -37.3(2) . . . . ?
B7 B2 B11 B6 140.2(3) . . . . ?
B7 B2 B11 B10 101.9(2) . . . . ?
B7 B2 B11 B12 39.3(2) . . . . ?
B7 B2 B11 O4 -119.9(8) . . . . ?
B7 B2 O3 C19 65.9(14) . . . . ?
B7 B3 B4 B1 -98.1(2) . . . . ?
B7 B3 B4 B5 -62.9(3) . . . . ?
B7 B3 B4 B8 37.4(2) . . . . ?
B7 B3 B4 B9 -0.4(3) . . . . ?
B7 B3 B8 B4 -139.2(2) . . . . ?
B7 B3 B8 B9 -101.3(2) . . . . ?
B7 B3 B8 B12 -37.7(2) . . . . ?
B7 B8 B9 B4 -101.6(2) . . . . ?
B7 B8 B9 B5 -64.0(3) . . . . ?
B7 B8 B9 B10 0.5(3) . . . . ?
B7 B8 B9 B12 37.1(2) . . . . ?
B7 B8 B12 B9 -138.4(2) . . . . ?
B7 B8 B12 B10 -102.2(2) . . . . ?
B7 B8 B12 B11 -38.0(2) . . . . ?
B7 B11 B12 B8 37.8(2) . . . . ?
B7 B11 B12 B9 101.4(2) . . . . ?
B7 B11 B12 B10 138.2(2) . . . . ?
B7 B11 O4 C19 -56.1(16) . . . . ?
B8 B3 B4 B1 -135.4(2) . . . . ?
B8 B3 B4 B5 -100.3(2) . . . . ?
B8 B3 B4 B9 -37.75(19) . . . . ?
B8 B3 B7 B2 135.6(2) . . . . ?
B8 B3 B7 B11 100.1(2) . . . . ?
B8 B3 B7 B12 37.5(2) . . . . ?
B8 B4 B5 B1 -97.9(3) . . . . ?
B8 B4 B5 B6 -61.7(3) . . . . ?
B8 B4 B5 B9 36.9(2) . . . . ?
B8 B4 B5 B10 0.0(3) . . . . ?
B8 B4 B9 B5 -138.5(3) . . . . ?
B8 B4 B9 B10 -100.7(3) . . . . ?
B8 B4 B9 B12 -36.9(2) . . . . ?
B8 B7 B11 B2 97.8(2) . . . . ?
B8 B7 B11 B6 62.0(3) . . . . ?
B8 B7 B11 B10 0.2(3) . . . . ?
B8 B7 B11 B12 -37.1(2) . . . . ?
B8 B7 B11 O4 -178.1(8) . . . . ?
B8 B7 B12 B9 37.3(2) . . . . ?
B8 B7 B12 B10 100.4(2) . . . . ?
B8 B7 B12 B11 138.2(2) . . . . ?
B8 B9 B10 B5 -101.8(2) . . . . ?
B8 B9 B10 B6 -64.3(3) . . . . ?
B8 B9 B10 B11 -0.4(3) . . . . ?
B8 B9 B10 B12 36.4(2) . . . . ?
B8 B9 B12 B7 -37.6(2) . . . . ?
B8 B9 B12 B10 -139.3(2) . . . . ?
B8 B9 B12 B11 -102.0(2) . . . . ?
B9 B4 B5 B1 -134.8(2) . . . . ?
B9 B4 B5 B6 -98.6(2) . . . . ?
B9 B4 B5 B10 -36.9(2) . . . . ?
B9 B4 B8 B3 137.3(2) . . . . ?
B9 B4 B8 B7 100.5(2) . . . . ?
B9 B4 B8 B12 37.2(2) . . . . ?
B9 B5 B6 B1 -98.9(2) . . . . ?
B9 B5 B6 B2 -63.8(3) . . . . ?
B9 B5 B6 B10 36.74(19) . . . . ?
B9 B5 B6 B11 -1.5(3) . . . . ?
B9 B5 B10 B6 -138.2(2) . . . . ?
B9 B5 B10 B11 -100.6(2) . . . . ?
B9 B5 B10 B12 -37.6(2) . . . . ?
B9 B8 B12 B7 138.4(2) . . . . ?
B9 B8 B12 B10 36.2(2) . . . . ?
B9 B8 B12 B11 100.4(3) . . . . ?
B9 B10 B11 B2 -61.7(3) . . . . ?
B9 B10 B11 B6 -100.9(3) . . . . ?
B9 B10 B11 B7 0.1(3) . . . . ?
B9 B10 B11 B12 37.3(2) . . . . ?
B9 B10 B11 O4 178.2(9) . . . . ?
B9 B10 B12 B7 -100.6(3) . . . . ?
B9 B10 B12 B8 -36.4(2) . . . . ?
B9 B10 B12 B11 -138.6(2) . . . . ?
B10 B5 B6 B1 -135.6(2) . . . . ?
B10 B5 B6 B2 -100.5(3) . . . . ?
B10 B5 B6 B11 -38.28(19) . . . . ?
B10 B5 B9 B4 138.4(2) . . . . ?
B10 B5 B9 B8 101.0(3) . . . . ?
B10 B5 B9 B12 37.5(2) . . . . ?
B10 B6 B11 B2 -135.4(2) . . . . ?
B10 B6 B11 B7 -100.1(3) . . . . ?
B10 B6 B11 B12 -37.1(2) . . . . ?
B10 B6 B11 O4 129.7(7) . . . . ?
B10 B9 B12 B7 101.7(2) . . . . ?
B10 B9 B12 B8 139.3(2) . . . . ?
B10 B9 B12 B11 37.3(2) . . . . ?
B10 B11 B12 B7 -138.2(2) . . . . ?
B10 B11 B12 B8 -100.4(2) . . . . ?
B10 B11 B12 B9 -36.8(2) . . . . ?
B10 B11 O4 C19 126.1(13) . . . . ?
B11 B2 B3 B1 -102.2(2) . . . . ?
B11 B2 B3 B4 -66.0(3) . . . . ?
B11 B2 B3 B7 37.7(2) . . . . ?
B11 B2 B3 B8 -2.0(3) . . . . ?
B11 B2 B6 B1 139.9(2) . . . . ?
B11 B2 B6 B5 104.1(2) . . . . ?
B11 B2 B6 B10 39.9(2) . . . . ?
B11 B2 B7 B3 -139.9(2) . . . . ?
B11 B2 B7 B8 -101.5(2) . . . . ?
B11 B2 B7 B12 -39.2(2) . . . . ?
B11 B2 O3 C19 3.7(14) . . . . ?
B11 B6 B10 B5 138.4(2) . . . . ?
B11 B6 B10 B9 101.1(3) . . . . ?
B11 B6 B10 B12 37.1(2) . . . . ?
B11 B7 B8 B3 -100.6(2) . . . . ?
B11 B7 B8 B4 -64.0(3) . . . . ?
B11 B7 B8 B9 -0.4(3) . . . . ?
B11 B7 B8 B12 36.97(19) . . . . ?
B11 B7 B12 B8 -138.2(2) . . . . ?
B11 B7 B12 B9 -100.9(3) . . . . ?
B11 B7 B12 B10 -37.9(2) . . . . ?
B11 B10 B12 B7 38.0(2) . . . . ?
B11 B10 B12 B8 102.2(3) . . . . ?
B11 B10 B12 B9 138.6(2) . . . . ?
B11 O4 C19 O3 -2(2) . . . . ?
B11 O4 C19 C20 178(2) . . . . ?
B12 B7 B8 B3 -137.6(2) . . . . ?
B12 B7 B8 B4 -101.0(2) . . . . ?
B12 B7 B8 B9 -37.41(19) . . . . ?
B12 B7 B11 B2 134.9(2) . . . . ?
B12 B7 B11 B6 99.1(3) . . . . ?
B12 B7 B11 B10 37.3(2) . . . . ?
B12 B7 B11 O4 -140.9(8) . . . . ?
B12 B8 B9 B4 -138.7(2) . . . . ?
B12 B8 B9 B5 -101.1(3) . . . . ?
B12 B8 B9 B10 -36.6(2) . . . . ?
B12 B9 B10 B5 -138.2(2) . . . . ?
B12 B9 B10 B6 -100.7(2) . . . . ?
B12 B9 B10 B11 -36.8(2) . . . . ?
B12 B10 B11 B2 -99.0(2) . . . . ?
B12 B10 B11 B6 -138.2(2) . . . . ?
B12 B10 B11 B7 -37.19(19) . . . . ?
B12 B10 B11 O4 140.9(9) . . . . ?
B12 B11 O4 C19 -137.4(12) . . . . ?
N1 C3 C4 C5 169.2(2) . . . . ?
N1 C7 C8 C9 172.0(2) . . . . ?
N1 C11 C12 C13 175.3(2) . . . . ?
N1 C15 C16 C17 -173.9(2) . . . . ?
C3 N1 C7 C8 150.4(2) . . . . ?
C3 N1 C11 C12 177.2(2) . . . . ?
C3 N1 C15 C16 61.5(3) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
C7 N1 C3 C4 50.1(3) . . . . ?
C7 N1 C11 C12 59.1(3) . . . . ?
C7 N1 C15 C16 177.9(2) . . . . ?
C7 C8 C9 C10 176.5(3) . . . . ?
C11 N1 C3 C4 -71.4(3) . . . . ?
C11 N1 C7 C8 -91.2(3) . . . . ?
C11 N1 C15 C16 -56.6(3) . . . . ?
C11 C12 C13 C14 175.7(2) . . . . ?
C15 N1 C3 C4 168.3(2) . . . . ?
C15 N1 C7 C8 33.6(3) . . . . ?
C15 N1 C11 C12 -64.8(3) . . . . ?
C15 C16 C17 C18 176.9(2) . . . . ?
O4 B11 B12 B7 101.9(14) . . . . ?
O4 B11 B12 B8 139.7(13) . . . . ?
O4 B11 B12 B9 -156.7(13) . . . . ?
O4 B11 B12 B10 -119.9(14) . . . . ?
O3 B2 B3 B1 124.1(11) . . . . ?
O3 B2 B3 B4 160.3(11) . . . . ?
O3 B2 B3 B7 -96.0(11) . . . . ?
O3 B2 B3 B8 -135.7(11) . . . . ?
O3 B2 B6 B1 -131.0(7) . . . . ?
O3 B2 B6 B5 -166.7(7) . . . . ?
O3 B2 B6 B10 129.1(7) . . . . ?
O3 B2 B6 B11 89.1(7) . . . . ?
O3 B2 B7 B3 136.0(8) . . . . ?
O3 B2 B7 B8 174.4(8) . . . . ?
O3 B2 B7 B11 -84.1(8) . . . . ?
O3 B2 B7 B12 -123.3(8) . . . . ?
O3 B2 B11 B6 -104.5(7) . . . . ?
O3 B2 B11 B7 115.3(7) . . . . ?
O3 B2 B11 B10 -142.8(7) . . . . ?
O3 B2 B11 B12 154.7(7) . . . . ?
O3 B2 B11 O4 -4.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2330178'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H15 B12 O2, C16 H36 N'
_chemical_formula_sum            'C19 H51 B12 N O2'
_chemical_formula_weight         455.32
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.167(6)
_cell_length_b                   21.48(3)
_cell_length_c                   14.716(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.05(4)
_cell_angle_gamma                90
_cell_volume                     2886(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      66.740
_cell_measurement_theta_min      3.655
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8468.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25006
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.675
_diffrn_reflns_theta_max         66.675
_diffrn_reflns_theta_min         3.650
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4572
_reflns_number_total             5008
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      3.430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3803
_refine_ls_wR_factor_ref         0.3888
_refine_special_details          
'The high value of R1 and GooF is associated with strong disordering of the cation and anion'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1A(0.5) O1B(0.5) O2A(0.5) O2B(0.5) C1A(0.5) C1B(0.5) C2A(0.5)
 H2AA(0.5) H2AB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 H3AC(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) H3BC(0.5) H2(0.5) H4(0.5) C4A(0.5)
 H4AA(0.5) H4AB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5)
 C5B(0.5) H5BA(0.5) H5BB(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) C6B(0.5) H6BA(0.5)
 H6BB(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5)
 H7BC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) C10A(0.5) H10A(0.5) H10B(0.5)
 C10B(0.5) H10C(0.5) H10D(0.5) C11A(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
 C11B(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C12A(0.5) H12A(0.5) H12B(0.5)
 C12B(0.5) H12C(0.5) H12D(0.5) C13A(0.5) H13A(0.5) H13B(0.5) C13B(0.5)
 H13C(0.5) H13D(0.5) C14A(0.5) H14A(0.5) H14B(0.5) C14B(0.5) H14C(0.5)
 H14D(0.5) C15A(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C15B(0.5) H15D(0.5)
 H15E(0.5) H15F(0.5) C16A(0.5) H16A(0.5) H16B(0.5) C16B(0.5) H16C(0.5)
 H16D(0.5) C17A(0.5) H17A(0.5) H17B(0.5) C17B(0.5) H17C(0.5) H17D(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5)
 Fixed Uiso: H2AA(0.204) H2AB(0.204) H2BA(0.155) H2BB(0.155) H3AA(0.254)
 H3AB(0.254) H3AC(0.254) H3BA(0.133) H3BB(0.133) H3BC(0.133) H2(0.076) H3(0.08)
 H4(0.071) H5(0.062) H6(0.064) H7(0.071) H8(0.063) H9(0.054) H10(0.057)
 H11(0.063) H12(0.057) H4AA(0.084) H4AB(0.084) H4BA(0.065) H4BB(0.065)
 H5AA(0.126) H5AB(0.126) H5BA(0.069) H5BB(0.069) H6AA(0.126) H6AB(0.126)
 H6BA(0.095) H6BB(0.095) H7AA(0.212) H7AB(0.212) H7AC(0.212) H7BA(0.234)
 H7BB(0.234) H7BC(0.234) H8AA(0.054) H8AB(0.054) H8BA(0.067) H8BB(0.067)
 H9AA(0.087) H9AB(0.087) H9BA(0.102) H9BB(0.102) H10A(0.068) H10B(0.068)
 H10C(0.091) H10D(0.091) H11A(0.173) H11B(0.173) H11C(0.173) H11D(0.185)
 H11E(0.185) H11F(0.185) H12A(0.065) H12B(0.065) H12C(0.062) H12D(0.062)
 H13A(0.09) H13B(0.09) H13C(0.08) H13D(0.08) H14A(0.08) H14B(0.08) H14C(0.12)
 H14D(0.12) H15A(0.114) H15B(0.114) H15C(0.114) H15D(0.178) H15E(0.178)
 H15F(0.178) H16A(0.069) H16B(0.069) H16C(0.063) H16D(0.063) H17A(0.074)
 H17B(0.074) H17C(0.07) H17D(0.07) H18A(0.091) H18B(0.091) H18C(0.091)
 H18D(0.091) H19A(0.135) H19B(0.135) H19C(0.135)
 Fixed X: H2AA(0.69632) H2AB(0.602605) H2BA(0.180652) H2BB(0.253224)
 H3AA(0.815743) H3AB(0.912944) H3AC(0.835505) H3BA(0.142292) H3BB(0.207267)
 H3BC(0.313631) H2(0.435998) H3(0.614763) H4(0.878726) H5(0.868011) H6(0.58927)
 H7(0.613763) H8(0.893712) H9(1.050569) H10(0.868942) H11(0.600184)
 H12(0.884014) H4AA(0.563725) H4AB(0.638845) H4BA(0.538314) H4BB(0.501884)
 H5AA(0.503859) H5AB(0.433959) H5BA(0.509927) H5BB(0.525215) H6AA(0.319287)
 H6AB(0.407503) H6BA(0.272926) H6BB(0.288655) H7AA(0.155757) H7AB(0.203061)
 H7AC(0.266683) H7BA(0.207446) H7BB(0.33857) H7BC(0.187153) H8AA(0.93613)
 H8AB(0.883304) H8BA(0.685364) H8BB(0.664636) H9AA(0.753777) H9AB(0.814207)
 H9BA(0.927328) H9BB(0.902183) H10A(0.995692) H10B(1.049408) H10C(0.804294)
 H10D(0.796859) H11A(1.030179) H11B(0.903564) H11C(0.865193) H11D(0.967652)
 H11E(1.072374) H11F(0.995949) H12A(0.851332) H12B(0.686879) H12C(0.757466)
 H12D(0.904714) H13A(0.916406) H13B(0.748226) H13C(0.858592) H13D(0.695296)
 H14A(0.884306) H14B(0.72538) H14C(0.847678) H14D(0.774052) H15A(0.837784)
 H15B(0.891397) H15C(0.995015) H15D(0.9784) H15E(1.008548) H15F(1.056573)
 H16A(0.638509) H16B(0.607699) H16C(0.886804) H16D(0.765989) H17A(0.874067)
 H17B(0.863703) H17C(0.730666) H17D(0.605809) H18A(0.692019) H18B(0.856626)
 H18C(0.877994) H18D(0.734904) H19A(0.639102) H19B(0.681988) H19C(0.799632)
 Fixed Y: H2AA(0.421262) H2AB(0.460783) H2BA(0.59164) H2BB(0.566861)
 H3AA(0.434134) H3AB(0.451719) H3AC(0.505479) H3BA(0.480078) H3BB(0.495917)
 H3BC(0.47177) H2(0.602593) H3(0.487878) H4(0.516665) H5(0.647948) H6(0.70067)
 H7(0.56779) H8(0.51301) H9(0.611706) H10(0.7261) H11(0.699662) H12(0.643431)
 H4AA(0.333651) H4AB(0.269707) H4BA(0.344356) H4BB(0.372251) H5AA(0.268337)
 H5AB(0.334938) H5BA(0.245278) H5BB(0.264233) H6AA(0.296143) H6AB(0.232317)
 H6BA(0.29931) H6BB(0.319779) H7AA(0.229728) H7AB(0.263852) H7AC(0.196321)
 H7BA(0.204781) H7BB(0.198888) H7BC(0.230413) H8AA(0.362942) H8AB(0.295017)
 H8BA(0.31258) H8BB(0.385855) H9AA(0.338386) H9AB(0.405662) H9BA(0.326121)
 H9BB(0.399492) H10A(0.305765) H10B(0.375395) H10C(0.324366) H10D(0.39788)
 H11A(0.363754) H11B(0.410443) H11C(0.339417) H11D(0.337867) H11E(0.352188)
 H11F(0.408257) H12A(0.345749) H12B(0.323412) H12C(0.250641) H12D(0.288602)
 H13A(0.250118) H13B(0.228114) H13C(0.295866) H13D(0.270611) H14A(0.26007)
 H14B(0.22926) H14C(0.196557) H14D(0.173516) H15A(0.137649) H15B(0.151691)
 H15C(0.168372) H15D(0.177261) H15E(0.143445) H15F(0.214425) H16A(0.428982)
 H16B(0.416712) H16C(0.401655) H16D(0.3919) H17A(0.435462) H17B(0.466831)
 H17C(0.470099) H17D(0.459074) H18A(0.536693) H18B(0.54428) H18C(0.516975)
 H18D(0.556004) H19A(0.483139) H19B(0.554752) H19C(0.50139)
 Fixed Z: H2AA(0.013674) H2AB(-0.06582) H2BA(0.075119) H2BB(-0.014518) H3AA(-
 0.129318) H3AB(-0.037211) H3AC(-0.09942) H3BA(0.042708) H3BB(0.144589)
 H3BC(0.071508) H2(0.217201) H3(0.222823) H4(0.128843) H5(0.068981)
 H6(0.122752) H7(0.386532) H8(0.330905) H9(0.237071) H10(0.233024)
 H11(0.323385) H12(0.394937) H4AA(0.380904) H4AB(0.414632) H4BA(0.561071)
 H4BB(0.461131) H5AA(0.54156) H5AB(0.513613) H5BA(0.511959) H5BB(0.407662)
 H6AA(0.383197) H6AB(0.394219) H6BA(0.507271) H6BB(0.40324) H7AA(0.421019)
 H7AB(0.515721) H7AC(0.495741) H7BA(0.465964) H7BB(0.401519) H7BC(0.363521)
 H8AA(0.459328) H8AB(0.428278) H8BA(0.35434) H8BB(0.36142) H9AA(0.296831)
 H9AB(0.327508) H9BA(0.368807) H9BB(0.370564) H10A(0.285974) H10B(0.309286)
 H10C(0.220973) H10D(0.223656) H11A(0.152265) H11B(0.177085) H11C(0.152377)
 H11D(0.136324) H11E(0.226727) H11F(0.168875) H12A(0.609556) H12B(0.619395)
 H12C(0.478402) H12D(0.503922) H13A(0.555567) H13B(0.539985) H13C(0.653002)
 H13D(0.631481) H14A(0.719702) H14B(0.70013) H14C(0.70259) H14D(0.606564)
 H15A(0.647228) H15B(0.751655) H15C(0.673083) H15D(0.545941) H15E(0.642672)
 H15F(0.631042) H16A(0.435924) H16B(0.539388) H16C(0.531861) H16D(0.602179)
 H17A(0.572814) H17B(0.47434) H17C(0.445564) H17D(0.512881) H18A(0.525761)
 H18B(0.569472) H18C(0.571788) H18D(0.536925) H19A(0.66004) H19B(0.676212)
 H19C(0.703414)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6309(6) 0.55729(19) 0.0360(4) 0.0820(14) Uani 0.5 1 d . . P A 1
O1B O 0.5336(6) 0.56410(18) 0.0636(3) 0.0712(11) Uani 0.5 1 d . . P A 2
O2A O 0.8440(5) 0.51368(17) 0.0878(3) 0.0792(13) Uani 0.5 1 d . . P A 1
O2B O 0.4082(4) 0.59072(18) 0.1817(3) 0.0695(10) Uani 0.5 1 d . . P A 2
C1A C 0.7344(9) 0.5189(3) 0.0256(5) 0.098(3) Uani 0.5 1 d D . P A 1
C1B C 0.4069(6) 0.5715(2) 0.1018(5) 0.0704(14) Uani 0.5 1 d D . P A 2
C2A C 0.6957(12) 0.4583(7) -0.0264(10) 0.170(6) Uani 0.5 1 d D . P A 1
H2AA H 0.696320 0.421262 0.013674 0.204 Uiso 0.5 1 calc DR U P A 1
H2AB H 0.602605 0.460783 -0.065820 0.204 Uiso 0.5 1 calc DR U P A 1
C2B C 0.2530(9) 0.5626(5) 0.0524(4) 0.129(5) Uani 0.5 1 d D . P A 2
H2BA H 0.180652 0.591640 0.075119 0.155 Uiso 0.5 1 calc DR U P A 2
H2BB H 0.253224 0.566861 -0.014518 0.155 Uiso 0.5 1 calc DR U P A 2
C3A C 0.8257(12) 0.4628(9) -0.0773(8) 0.170(6) Uani 0.5 1 d D . P A 1
H3AA H 0.815743 0.434134 -0.129318 0.254 Uiso 0.5 1 calc R U P A 1
H3AB H 0.912944 0.451719 -0.037211 0.254 Uiso 0.5 1 calc R U P A 1
H3AC H 0.835505 0.505479 -0.099420 0.254 Uiso 0.5 1 calc R U P A 1
C3B C 0.2268(7) 0.4969(4) 0.0802(4) 0.089(2) Uani 0.5 1 d D . P A 2
H3BA H 0.142292 0.480078 0.042708 0.133 Uiso 0.5 1 calc R U P A 2
H3BB H 0.207267 0.495917 0.144589 0.133 Uiso 0.5 1 calc R U P A 2
H3BC H 0.313631 0.471770 0.071508 0.133 Uiso 0.5 1 calc R U P A 2
B1 B 0.6573(3) 0.58586(12) 0.1305(2) 0.0624(8) Uani 1 1 d . . . . .
B2 B 0.5585(3) 0.60460(13) 0.2218(2) 0.0630(8) Uani 1 1 d . . . . .
H2 H 0.435998 0.602593 0.217201 0.076 Uiso 0.5 1 calc R U P A 1
B3 B 0.6651(3) 0.53542(13) 0.2250(2) 0.0664(9) Uani 1 1 d . . . . .
H3 H 0.614763 0.487878 0.222823 0.080 Uiso 1 1 calc R U . . .
B4 B 0.8244(3) 0.55295(12) 0.1689(2) 0.0590(8) Uani 1 1 d . . . . .
H4 H 0.878726 0.516665 0.128843 0.071 Uiso 0.5 1 calc R U P A 2
B5 B 0.8182(3) 0.63199(12) 0.13178(17) 0.0521(7) Uani 1 1 d . . . . .
H5 H 0.868011 0.647948 0.068981 0.062 Uiso 1 1 calc R U . . .
B6 B 0.6500(3) 0.66382(12) 0.16457(19) 0.0537(7) Uani 1 1 d . . . . .
H6 H 0.589270 0.700670 0.122752 0.064 Uiso 1 1 calc R U . . .
B7 B 0.6643(3) 0.58320(13) 0.3237(2) 0.0592(8) Uani 1 1 d . . . . .
H7 H 0.613763 0.567790 0.386532 0.071 Uiso 1 1 calc R U . . .
B8 B 0.8331(3) 0.55035(11) 0.2901(2) 0.0529(7) Uani 1 1 d . . . . .
H8 H 0.893712 0.513010 0.330905 0.063 Uiso 1 1 calc R U . . .
B9 B 0.9281(3) 0.61000(11) 0.23302(15) 0.0447(6) Uani 1 1 d . . . . .
H9 H 1.050569 0.611706 0.237071 0.054 Uiso 1 1 calc R U . . .
B10 B 0.8179(3) 0.67869(11) 0.23038(16) 0.0472(6) Uani 1 1 d . . . . .
H10 H 0.868942 0.726100 0.233024 0.057 Uiso 1 1 calc R U . . .
B11 B 0.6561(3) 0.66282(12) 0.28526(19) 0.0524(7) Uani 1 1 d . . . . .
H11 H 0.600184 0.699662 0.323385 0.063 Uiso 1 1 calc R U . . .
B12 B 0.8270(3) 0.62891(12) 0.32786(17) 0.0473(6) Uani 1 1 d . . . . .
H12 H 0.884014 0.643431 0.394937 0.057 Uiso 1 1 calc R U . . .
N001 N 0.7234(2) 0.34513(9) 0.48515(12) 0.0497(6) Uani 1 1 d . . . . .
C4A C 0.5998(7) 0.3096(3) 0.4358(3) 0.0699(15) Uani 0.5 1 d . . P B 1
H4AA H 0.563725 0.333651 0.380904 0.084 Uiso 0.5 1 calc R U P B 1
H4AB H 0.638845 0.269707 0.414632 0.084 Uiso 0.5 1 calc R U P B 1
C4B C 0.5542(5) 0.3383(2) 0.4960(3) 0.0541(11) Uani 0.5 1 d . . P B 2
H4BA H 0.538314 0.344356 0.561071 0.065 Uiso 0.5 1 calc R U P B 2
H4BB H 0.501884 0.372251 0.461131 0.065 Uiso 0.5 1 calc R U P B 2
C5A C 0.4728(14) 0.2959(7) 0.4895(8) 0.105(5) Uani 0.5 1 d . . P B 1
H5AA H 0.503859 0.268337 0.541560 0.126 Uiso 0.5 1 calc R U P B 1
H5AB H 0.433959 0.334938 0.513613 0.126 Uiso 0.5 1 calc R U P B 1
C5B C 0.4864(10) 0.2777(4) 0.4652(6) 0.058(2) Uani 0.5 1 d . . P B 2
H5BA H 0.509927 0.245278 0.511959 0.069 Uiso 0.5 1 calc R U P B 2
H5BB H 0.525215 0.264233 0.407662 0.069 Uiso 0.5 1 calc R U P B 2
C6A C 0.3591(11) 0.2650(7) 0.4283(7) 0.105(3) Uani 0.5 1 d . . P B 1
H6AA H 0.319287 0.296143 0.383197 0.126 Uiso 0.5 1 calc R U P B 1
H6AB H 0.407503 0.232317 0.394219 0.126 Uiso 0.5 1 calc R U P B 1
C6B C 0.3138(8) 0.2873(4) 0.4497(6) 0.079(2) Uani 0.5 1 d . . P B 2
H6BA H 0.272926 0.299310 0.507271 0.095 Uiso 0.5 1 calc R U P B 2
H6BB H 0.288655 0.319779 0.403240 0.095 Uiso 0.5 1 calc R U P B 2
C7A C 0.2361(9) 0.2364(7) 0.4685(9) 0.142(5) Uani 0.5 1 d . . P B 1
H7AA H 0.155757 0.229728 0.421019 0.212 Uiso 0.5 1 calc R U P B 1
H7AB H 0.203061 0.263852 0.515721 0.212 Uiso 0.5 1 calc R U P B 1
H7AC H 0.266683 0.196321 0.495741 0.212 Uiso 0.5 1 calc R U P B 1
C7B C 0.2568(17) 0.2249(6) 0.4174(10) 0.156(7) Uani 0.5 1 d . . P B 2
H7BA H 0.207446 0.204781 0.465964 0.234 Uiso 0.5 1 calc R U P B 2
H7BB H 0.338570 0.198888 0.401519 0.234 Uiso 0.5 1 calc R U P B 2
H7BC H 0.187153 0.230413 0.363521 0.234 Uiso 0.5 1 calc R U P B 2
C8A C 0.8538(5) 0.33936(18) 0.4278(3) 0.0450(10) Uani 0.5 1 d . . P B 1
H8AA H 0.936130 0.362942 0.459328 0.054 Uiso 0.5 1 calc R U P B 1
H8AB H 0.883304 0.295017 0.428278 0.054 Uiso 0.5 1 calc R U P B 1
C8B C 0.7295(6) 0.3509(2) 0.3823(3) 0.0561(11) Uani 0.5 1 d . . P B 2
H8BA H 0.685364 0.312580 0.354340 0.067 Uiso 0.5 1 calc R U P B 2
H8BB H 0.664636 0.385855 0.361420 0.067 Uiso 0.5 1 calc R U P B 2
C9A C 0.837(2) 0.3606(8) 0.3292(10) 0.072(4) Uani 0.5 1 d . . P B 1
H9AA H 0.753777 0.338386 0.296831 0.087 Uiso 0.5 1 calc R U P B 1
H9AB H 0.814207 0.405662 0.327508 0.087 Uiso 0.5 1 calc R U P B 1
C9B C 0.860(2) 0.3598(7) 0.3461(11) 0.085(5) Uani 0.5 1 d . . P B 2
H9BA H 0.927328 0.326121 0.368807 0.102 Uiso 0.5 1 calc R U P B 2
H9BB H 0.902183 0.399492 0.370564 0.102 Uiso 0.5 1 calc R U P B 2
C10A C 0.9672(6) 0.3502(2) 0.2809(3) 0.0565(11) Uani 0.5 1 d . . P B 1
H10A H 0.995692 0.305765 0.285974 0.068 Uiso 0.5 1 calc R U P B 1
H10B H 1.049408 0.375395 0.309286 0.068 Uiso 0.5 1 calc R U P B 1
C10B C 0.8593(8) 0.3618(3) 0.2432(5) 0.0762(16) Uani 0.5 1 d . . P B 2
H10C H 0.804294 0.324366 0.220973 0.091 Uiso 0.5 1 calc R U P B 2
H10D H 0.796859 0.397880 0.223656 0.091 Uiso 0.5 1 calc R U P B 2
C11A C 0.939(2) 0.3674(7) 0.1821(7) 0.116(7) Uani 0.5 1 d . . P B 1
H11A H 1.030179 0.363754 0.152265 0.173 Uiso 0.5 1 calc R U P B 1
H11B H 0.903564 0.410443 0.177085 0.173 Uiso 0.5 1 calc R U P B 1
H11C H 0.865193 0.339417 0.152377 0.173 Uiso 0.5 1 calc R U P B 1
C11B C 0.984(2) 0.3653(7) 0.1894(13) 0.123(7) Uani 0.5 1 d . . P B 2
H11D H 0.967652 0.337867 0.136324 0.185 Uiso 0.5 1 calc R U P B 2
H11E H 1.072374 0.352188 0.226727 0.185 Uiso 0.5 1 calc R U P B 2
H11F H 0.995949 0.408257 0.168875 0.185 Uiso 0.5 1 calc R U P B 2
C12A C 0.7702(6) 0.3199(2) 0.5812(3) 0.0539(11) Uani 0.5 1 d . . P B 1
H12A H 0.851332 0.345749 0.609556 0.065 Uiso 0.5 1 calc R U P B 1
H12B H 0.686879 0.323412 0.619395 0.065 Uiso 0.5 1 calc R U P B 1
C12B C 0.8008(5) 0.2850(2) 0.5166(3) 0.0520(11) Uani 0.5 1 d . . P B 2
H12C H 0.757466 0.250641 0.478402 0.062 Uiso 0.5 1 calc R U P B 2
H12D H 0.904714 0.288602 0.503922 0.062 Uiso 0.5 1 calc R U P B 2
C13A C 0.8189(12) 0.2533(5) 0.5792(5) 0.075(3) Uani 0.5 1 d . . P B 1
H13A H 0.916406 0.250118 0.555567 0.090 Uiso 0.5 1 calc R U P B 1
H13B H 0.748226 0.228114 0.539985 0.090 Uiso 0.5 1 calc R U P B 1
C13B C 0.7970(10) 0.2665(4) 0.6146(6) 0.067(2) Uani 0.5 1 d . . P B 2
H13C H 0.858592 0.295866 0.653002 0.080 Uiso 0.5 1 calc R U P B 2
H13D H 0.695296 0.270611 0.631481 0.080 Uiso 0.5 1 calc R U P B 2
C14A C 0.8255(7) 0.2305(3) 0.6799(4) 0.0665(14) Uani 0.5 1 d . . P B 1
H14A H 0.884306 0.260070 0.719702 0.080 Uiso 0.5 1 calc R U P B 1
H14B H 0.725380 0.229260 0.700130 0.080 Uiso 0.5 1 calc R U P B 1
C14B C 0.8482(11) 0.2023(3) 0.6359(7) 0.100(3) Uani 0.5 1 d . . P B 2
H14C H 0.847678 0.196557 0.702590 0.120 Uiso 0.5 1 calc R U P B 2
H14D H 0.774052 0.173516 0.606564 0.120 Uiso 0.5 1 calc R U P B 2
C15A C 0.8934(7) 0.1664(3) 0.6887(4) 0.0762(18) Uani 0.5 1 d . . P B 1
H15A H 0.837784 0.137649 0.647228 0.114 Uiso 0.5 1 calc R U P B 1
H15B H 0.891397 0.151691 0.751655 0.114 Uiso 0.5 1 calc R U P B 1
H15C H 0.995015 0.168372 0.673083 0.114 Uiso 0.5 1 calc R U P B 1
C15B C 0.9826(12) 0.1830(4) 0.6122(7) 0.118(3) Uani 0.5 1 d . . P B 2
H15D H 0.978400 0.177261 0.545941 0.178 Uiso 0.5 1 calc R U P B 2
H15E H 1.008548 0.143445 0.642672 0.178 Uiso 0.5 1 calc R U P B 2
H15F H 1.056573 0.214425 0.631042 0.178 Uiso 0.5 1 calc R U P B 2
C16A C 0.6834(5) 0.4139(3) 0.4955(3) 0.0574(12) Uani 0.5 1 d . . P B 1
H16A H 0.638509 0.428982 0.435924 0.069 Uiso 0.5 1 calc R U P B 1
H16B H 0.607699 0.416712 0.539388 0.069 Uiso 0.5 1 calc R U P B 1
C16B C 0.7800(5) 0.3992(2) 0.5371(3) 0.0529(11) Uani 0.5 1 d . . P B 2
H16C H 0.886804 0.401655 0.531861 0.063 Uiso 0.5 1 calc R U P B 2
H16D H 0.765989 0.391900 0.602179 0.063 Uiso 0.5 1 calc R U P B 2
C17A C 0.8075(7) 0.4578(3) 0.5273(4) 0.0614(12) Uani 0.5 1 d . . P B 1
H17A H 0.874067 0.435462 0.572814 0.074 Uiso 0.5 1 calc R U P B 1
H17B H 0.863703 0.466831 0.474340 0.074 Uiso 0.5 1 calc R U P B 1
C17B C 0.7131(7) 0.4619(2) 0.5099(4) 0.0587(12) Uani 0.5 1 d . . P B 2
H17C H 0.730666 0.470099 0.445564 0.070 Uiso 0.5 1 calc R U P B 2
H17D H 0.605809 0.459074 0.512881 0.070 Uiso 0.5 1 calc R U P B 2
C18 C 0.7696(4) 0.51684(13) 0.5670(2) 0.0756(9) Uani 1 1 d . . . . .
H18A H 0.692019 0.536693 0.525761 0.091 Uiso 0.5 1 calc R U P B 1
H18B H 0.856626 0.544280 0.569472 0.091 Uiso 0.5 1 calc R U P B 1
H18C H 0.877994 0.516975 0.571788 0.091 Uiso 0.5 1 calc R U P B 2
H18D H 0.734904 0.556004 0.536925 0.091 Uiso 0.5 1 calc R U P B 2
C19 C 0.7182(5) 0.51377(16) 0.6595(3) 0.0902(11) Uani 1 1 d . . . . .
H19A H 0.639102 0.483139 0.660040 0.135 Uiso 1 1 calc R U . . .
H19B H 0.681988 0.554752 0.676212 0.135 Uiso 1 1 calc R U . . .
H19C H 0.799632 0.501390 0.703414 0.135 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.275(9) . ?
O1A B1 1.521(6) . ?
O1B C1B 1.344(9) . ?
O1B B1 1.509(5) . ?
O2A C1A 1.303(7) . ?
O2A B4 1.485(5) . ?
O2B C1B 1.245(8) . ?
O2B B2 1.480(4) . ?
C1A C2A 1.536(9) . ?
C1B C2B 1.541(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.466(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.493(9) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
B1 B2 1.732(5) . ?
B1 B3 1.759(5) . ?
B1 B4 1.736(4) . ?
B1 B5 1.776(4) . ?
B1 B6 1.751(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.777(4) . ?
B2 B6 1.776(4) . ?
B2 B7 1.773(4) . ?
B2 B11 1.758(4) . ?
B3 H3 1.1200 . ?
B3 B4 1.780(5) . ?
B3 B7 1.779(5) . ?
B3 B8 1.769(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.783(4) . ?
B4 B8 1.779(5) . ?
B4 B9 1.771(4) . ?
B5 H5 1.1200 . ?
B5 B6 1.792(4) . ?
B5 B9 1.787(3) . ?
B5 B10 1.764(4) . ?
B6 H6 1.1200 . ?
B6 B10 1.774(4) . ?
B6 B11 1.772(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.809(4) . ?
B7 B11 1.801(4) . ?
B7 B12 1.782(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.798(4) . ?
B8 B12 1.779(4) . ?
B9 H9 1.1200 . ?
B9 B10 1.786(4) . ?
B9 B12 1.789(4) . ?
B10 H10 1.1200 . ?
B10 B11 1.783(4) . ?
B10 B12 1.785(4) . ?
B11 H11 1.1200 . ?
B11 B12 1.790(4) . ?
B12 H12 1.1200 . ?
N001 C4A 1.499(5) . ?
N001 C4B 1.580(5) . ?
N001 C8A 1.528(5) . ?
N001 C8B 1.525(5) . ?
N001 C12A 1.539(5) . ?
N001 C12B 1.526(5) . ?
N001 C16A 1.533(6) . ?
N001 C16B 1.460(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.493(13) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.495(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.473(15) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.592(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.454(13) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.500(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.516(15) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.366(18) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.46(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.514(17) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.501(11) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.448(17) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.500(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.499(10) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.557(9) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.480(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.512(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.373(14) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.520(8) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.519(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18 1.451(6) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18 1.515(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.480(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C1A O1A B1 108.1(4) . . ?
C1B O1B B1 108.5(4) . . ?
C1A O2A B4 112.0(5) . . ?
C1B O2B B2 112.0(4) . . ?
O1A C1A O2A 120.5(5) . . ?
O1A C1A C2A 117.8(7) . . ?
O2A C1A C2A 114.0(7) . . ?
O1B C1B C2B 125.3(6) . . ?
O2B C1B O1B 119.8(5) . . ?
O2B C1B C2B 114.8(6) . . ?
C1A C2A H2AA 113.3 . . ?
C1A C2A H2AB 113.3 . . ?
H2AA C2A H2AB 110.6 . . ?
C3A C2A C1A 92.1(9) . . ?
C3A C2A H2AA 113.3 . . ?
C3A C2A H2AB 113.3 . . ?
C1B C2B H2BA 112.0 . . ?
C1B C2B H2BB 112.0 . . ?
H2BA C2B H2BB 109.7 . . ?
C3B C2B C1B 98.7(7) . . ?
C3B C2B H2BA 112.0 . . ?
C3B C2B H2BB 112.0 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
O1A B1 B2 138.7(3) . . ?
O1A B1 B3 117.8(3) . . ?
O1A B1 B4 101.4(3) . . ?
O1A B1 B5 107.4(3) . . ?
O1A B1 B6 129.8(3) . . ?
O1B B1 B2 99.4(3) . . ?
O1B B1 B3 107.5(3) . . ?
O1B B1 B4 132.6(3) . . ?
O1B B1 B5 139.0(3) . . ?
O1B B1 B6 115.9(3) . . ?
B2 B1 B3 61.2(2) . . ?
B2 B1 B4 110.5(2) . . ?
B2 B1 B5 110.7(2) . . ?
B2 B1 B6 61.32(17) . . ?
B3 B1 B5 111.07(18) . . ?
B4 B1 B3 61.23(17) . . ?
B4 B1 B5 61.01(17) . . ?
B4 B1 B6 110.58(19) . . ?
B6 B1 B3 111.3(2) . . ?
B6 B1 B5 61.06(16) . . ?
O2B B2 B1 100.1(3) . . ?
O2B B2 B3 109.4(3) . . ?
O2B B2 B6 114.6(2) . . ?
O2B B2 B7 134.8(3) . . ?
O2B B2 B11 140.1(3) . . ?
B1 B2 H2 122.3 . . ?
B1 B2 B3 60.17(18) . . ?
B1 B2 B6 59.88(18) . . ?
B1 B2 B7 108.1(2) . . ?
B1 B2 B11 107.5(2) . . ?
B3 B2 H2 121.0 . . ?
B6 B2 H2 120.8 . . ?
B6 B2 B3 109.3(2) . . ?
B7 B2 H2 120.7 . . ?
B7 B2 B3 60.14(17) . . ?
B7 B2 B6 109.93(19) . . ?
B11 B2 H2 121.3 . . ?
B11 B2 B3 109.13(19) . . ?
B11 B2 B6 60.19(17) . . ?
B11 B2 B7 61.33(17) . . ?
B1 B3 B2 58.63(18) . . ?
B1 B3 H3 123.4 . . ?
B1 B3 B4 58.74(18) . . ?
B1 B3 B7 106.7(2) . . ?
B1 B3 B8 106.8(2) . . ?
B2 B3 H3 122.5 . . ?
B2 B3 B4 106.4(2) . . ?
B2 B3 B7 59.83(17) . . ?
B4 B3 H3 122.2 . . ?
B7 B3 H3 121.2 . . ?
B7 B3 B4 108.63(18) . . ?
B8 B3 B2 108.3(2) . . ?
B8 B3 H3 121.2 . . ?
B8 B3 B4 60.15(17) . . ?
B8 B3 B7 61.31(16) . . ?
O2A B4 B1 97.8(2) . . ?
O2A B4 B3 114.5(3) . . ?
O2A B4 B5 107.3(3) . . ?
O2A B4 B8 142.2(3) . . ?
O2A B4 B9 136.4(3) . . ?
B1 B4 B3 60.03(18) . . ?
B1 B4 H4 122.2 . . ?
B1 B4 B5 60.59(15) . . ?
B1 B4 B8 107.4(2) . . ?
B1 B4 B9 107.94(19) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B5 109.77(19) . . ?
B5 B4 H4 120.3 . . ?
B8 B4 B3 59.62(17) . . ?
B8 B4 H4 121.5 . . ?
B8 B4 B5 109.54(18) . . ?
B9 B4 B3 108.8(2) . . ?
B9 B4 H4 121.3 . . ?
B9 B4 B5 60.37(15) . . ?
B9 B4 B8 60.87(15) . . ?
B1 B5 B4 58.40(16) . . ?
B1 B5 H5 124.1 . . ?
B1 B5 B6 58.79(16) . . ?
B1 B5 B9 105.53(19) . . ?
B4 B5 H5 122.7 . . ?
B4 B5 B6 106.6(2) . . ?
B4 B5 B9 59.49(13) . . ?
B6 B5 H5 121.9 . . ?
B9 B5 H5 121.9 . . ?
B9 B5 B6 108.15(19) . . ?
B10 B5 B1 105.3(2) . . ?
B10 B5 B4 106.97(19) . . ?
B10 B5 H5 122.3 . . ?
B10 B5 B6 59.85(15) . . ?
B10 B5 B9 60.40(15) . . ?
B1 B6 B2 58.8(2) . . ?
B1 B6 B5 60.15(16) . . ?
B1 B6 H6 123.3 . . ?
B1 B6 B10 105.96(18) . . ?
B1 B6 B11 106.05(19) . . ?
B2 B6 B5 107.9(2) . . ?
B2 B6 H6 122.3 . . ?
B5 B6 H6 121.3 . . ?
B10 B6 B2 107.06(18) . . ?
B10 B6 B5 59.31(15) . . ?
B10 B6 H6 122.5 . . ?
B11 B6 B2 59.40(16) . . ?
B11 B6 B5 108.25(17) . . ?
B11 B6 H6 122.0 . . ?
B11 B6 B10 60.37(15) . . ?
B2 B7 B3 60.03(18) . . ?
B2 B7 H7 122.7 . . ?
B2 B7 B8 106.7(2) . . ?
B2 B7 B11 58.91(15) . . ?
B2 B7 B12 106.24(19) . . ?
B3 B7 H7 122.4 . . ?
B3 B7 B8 59.08(16) . . ?
B3 B7 B11 107.1(2) . . ?
B3 B7 B12 106.4(2) . . ?
B8 B7 H7 122.4 . . ?
B11 B7 H7 122.1 . . ?
B11 B7 B8 107.30(18) . . ?
B12 B7 H7 122.7 . . ?
B12 B7 B8 59.39(15) . . ?
B12 B7 B11 59.93(15) . . ?
B3 B8 B4 60.23(18) . . ?
B3 B8 B7 59.61(18) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 108.09(19) . . ?
B3 B8 B12 106.93(18) . . ?
B4 B8 B7 107.35(18) . . ?
B4 B8 H8 122.4 . . ?
B4 B8 B9 59.35(15) . . ?
B4 B8 B12 106.47(17) . . ?
B7 B8 H8 121.9 . . ?
B9 B8 B7 108.11(18) . . ?
B9 B8 H8 121.5 . . ?
B12 B8 B7 59.55(15) . . ?
B12 B8 H8 122.6 . . ?
B12 B8 B9 60.00(14) . . ?
B4 B9 B5 60.14(15) . . ?
B4 B9 B8 59.78(17) . . ?
B4 B9 H9 122.6 . . ?
B4 B9 B10 106.52(17) . . ?
B4 B9 B12 106.41(19) . . ?
B5 B9 B8 108.49(17) . . ?
B5 B9 H9 121.6 . . ?
B5 B9 B12 107.33(18) . . ?
B8 B9 H9 121.5 . . ?
B10 B9 B5 59.17(13) . . ?
B10 B9 B8 107.62(19) . . ?
B10 B9 H9 122.4 . . ?
B10 B9 B12 59.91(14) . . ?
B12 B9 B8 59.48(15) . . ?
B12 B9 H9 122.5 . . ?
B5 B10 B6 60.84(15) . . ?
B5 B10 B9 60.42(14) . . ?
B5 B10 H10 121.0 . . ?
B5 B10 B11 108.99(18) . . ?
B5 B10 B12 108.48(19) . . ?
B6 B10 B9 108.96(17) . . ?
B6 B10 H10 121.5 . . ?
B6 B10 B11 59.76(16) . . ?
B6 B10 B12 107.91(17) . . ?
B9 B10 H10 121.1 . . ?
B11 B10 B9 108.87(18) . . ?
B11 B10 H10 121.3 . . ?
B11 B10 B12 60.21(14) . . ?
B12 B10 B9 60.11(14) . . ?
B12 B10 H10 121.8 . . ?
B2 B11 B6 60.41(17) . . ?
B2 B11 B7 59.76(17) . . ?
B2 B11 B10 107.4(2) . . ?
B2 B11 H11 122.3 . . ?
B2 B11 B12 106.57(19) . . ?
B6 B11 B7 108.8(2) . . ?
B6 B11 B10 59.86(15) . . ?
B6 B11 H11 121.2 . . ?
B6 B11 B12 107.79(18) . . ?
B7 B11 H11 121.5 . . ?
B10 B11 B7 108.09(18) . . ?
B10 B11 H11 121.8 . . ?
B10 B11 B12 59.95(14) . . ?
B12 B11 B7 59.51(14) . . ?
B12 B11 H11 122.5 . . ?
B7 B12 B9 109.73(19) . . ?
B7 B12 B10 108.84(17) . . ?
B7 B12 B11 60.55(15) . . ?
B7 B12 H12 120.5 . . ?
B8 B12 B7 61.06(16) . . ?
B8 B12 B9 60.53(14) . . ?
B8 B12 B10 108.51(19) . . ?
B8 B12 B11 109.11(17) . . ?
B8 B12 H12 121.0 . . ?
B9 B12 B11 108.46(18) . . ?
B9 B12 H12 121.1 . . ?
B10 B12 B9 59.98(15) . . ?
B10 B12 B11 59.83(14) . . ?
B10 B12 H12 121.8 . . ?
B11 B12 H12 121.4 . . ?
C4A N001 C8A 106.6(3) . . ?
C4A N001 C12A 113.8(3) . . ?
C4A N001 C16A 111.2(3) . . ?
C8A N001 C12A 108.1(3) . . ?
C8A N001 C16A 109.8(3) . . ?
C8B N001 C4B 103.3(3) . . ?
C8B N001 C12B 108.3(3) . . ?
C12B N001 C4B 109.0(3) . . ?
C16A N001 C12A 107.3(3) . . ?
C16B N001 C4B 109.1(3) . . ?
C16B N001 C8B 114.4(3) . . ?
C16B N001 C12B 112.3(3) . . ?
N001 C4A H4AA 108.3 . . ?
N001 C4A H4AB 108.3 . . ?
H4AA C4A H4AB 107.4 . . ?
C5A C4A N001 115.8(6) . . ?
C5A C4A H4AA 108.3 . . ?
C5A C4A H4AB 108.3 . . ?
N001 C4B H4BA 108.3 . . ?
N001 C4B H4BB 108.3 . . ?
H4BA C4B H4BB 107.4 . . ?
C5B C4B N001 115.8(4) . . ?
C5B C4B H4BA 108.3 . . ?
C5B C4B H4BB 108.3 . . ?
C4A C5A H5AA 110.1 . . ?
C4A C5A H5AB 110.1 . . ?
H5AA C5A H5AB 108.4 . . ?
C6A C5A C4A 108.0(9) . . ?
C6A C5A H5AA 110.1 . . ?
C6A C5A H5AB 110.1 . . ?
C4B C5B H5BA 110.1 . . ?
C4B C5B H5BB 110.1 . . ?
C4B C5B C6B 108.2(5) . . ?
H5BA C5B H5BB 108.4 . . ?
C6B C5B H5BA 110.1 . . ?
C6B C5B H5BB 110.1 . . ?
C5A C6A H6AA 107.7 . . ?
C5A C6A H6AB 107.7 . . ?
H6AA C6A H6AB 107.1 . . ?
C7A C6A C5A 118.3(10) . . ?
C7A C6A H6AA 107.7 . . ?
C7A C6A H6AB 107.7 . . ?
C5B C6B H6BA 110.9 . . ?
C5B C6B H6BB 110.9 . . ?
H6BA C6B H6BB 108.9 . . ?
C7B C6B C5B 104.1(8) . . ?
C7B C6B H6BA 110.9 . . ?
C7B C6B H6BB 110.9 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N001 C8A H8AA 107.5 . . ?
N001 C8A H8AB 107.5 . . ?
H8AA C8A H8AB 107.0 . . ?
C9A C8A N001 119.2(8) . . ?
C9A C8A H8AA 107.5 . . ?
C9A C8A H8AB 107.5 . . ?
N001 C8B H8BA 107.2 . . ?
N001 C8B H8BB 107.2 . . ?
H8BA C8B H8BB 106.8 . . ?
C9B C8B N001 120.6(8) . . ?
C9B C8B H8BA 107.2 . . ?
C9B C8B H8BB 107.2 . . ?
C8A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C10A C9A C8A 113.9(12) . . ?
C10A C9A H9AA 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
C8B C9B H9BA 107.9 . . ?
C8B C9B H9BB 107.9 . . ?
C8B C9B C10B 117.8(14) . . ?
H9BA C9B H9BB 107.2 . . ?
C10B C9B H9BA 107.9 . . ?
C10B C9B H9BB 107.9 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A C11A 110.9(10) . . ?
H10A C10A H10B 108.0 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
C9B C10B H10C 105.3 . . ?
C9B C10B H10D 105.3 . . ?
H10C C10B H10D 106.0 . . ?
C11B C10B C9B 127.8(13) . . ?
C11B C10B H10C 105.3 . . ?
C11B C10B H10D 105.3 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N001 C12A H12A 109.2 . . ?
N001 C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C13A C12A N001 112.2(4) . . ?
C13A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
N001 C12B H12C 107.8 . . ?
N001 C12B H12D 107.8 . . ?
H12C C12B H12D 107.2 . . ?
C13B C12B N001 117.9(5) . . ?
C13B C12B H12C 107.8 . . ?
C13B C12B H12D 107.8 . . ?
C12A C13A H13A 110.6 . . ?
C12A C13A H13B 110.6 . . ?
C12A C13A C14A 105.6(7) . . ?
H13A C13A H13B 108.8 . . ?
C14A C13A H13A 110.6 . . ?
C14A C13A H13B 110.6 . . ?
C12B C13B H13C 108.6 . . ?
C12B C13B H13D 108.6 . . ?
H13C C13B H13D 107.6 . . ?
C14B C13B C12B 114.6(9) . . ?
C14B C13B H13C 108.6 . . ?
C14B C13B H13D 108.6 . . ?
C13A C14A H14A 109.6 . . ?
C13A C14A H14B 109.6 . . ?
H14A C14A H14B 108.1 . . ?
C15A C14A C13A 110.5(7) . . ?
C15A C14A H14A 109.6 . . ?
C15A C14A H14B 109.6 . . ?
C13B C14B H14C 107.3 . . ?
C13B C14B H14D 107.3 . . ?
H14C C14B H14D 106.9 . . ?
C15B C14B C13B 120.2(9) . . ?
C15B C14B H14C 107.3 . . ?
C15B C14B H14D 107.3 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N001 C16A H16A 108.1 . . ?
N001 C16A H16B 108.1 . . ?
H16A C16A H16B 107.3 . . ?
C17A C16A N001 116.7(4) . . ?
C17A C16A H16A 108.1 . . ?
C17A C16A H16B 108.1 . . ?
N001 C16B H16C 108.1 . . ?
N001 C16B H16D 108.1 . . ?
N001 C16B C17B 116.7(4) . . ?
H16C C16B H16D 107.3 . . ?
C17B C16B H16C 108.1 . . ?
C17B C16B H16D 108.1 . . ?
C16A C17A H17A 107.9 . . ?
C16A C17A H17B 107.9 . . ?
H17A C17A H17B 107.2 . . ?
C18 C17A C16A 117.8(5) . . ?
C18 C17A H17A 107.9 . . ?
C18 C17A H17B 107.9 . . ?
C16B C17B H17C 108.3 . . ?
C16B C17B H17D 108.3 . . ?
H17C C17B H17D 107.4 . . ?
C18 C17B C16B 115.8(5) . . ?
C18 C17B H17C 108.3 . . ?
C18 C17B H17D 108.3 . . ?
C17A C18 H18A 108.3 . . ?
C17A C18 H18B 108.3 . . ?
C17A C18 C19 116.0(3) . . ?
C17B C18 H18C 109.5 . . ?
C17B C18 H18D 109.5 . . ?
H18A C18 H18B 107.4 . . ?
H18C C18 H18D 108.1 . . ?
C19 C18 C17B 110.8(3) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C19 C18 H18C 109.5 . . ?
C19 C18 H18D 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
O1A C1A C2A C3A 137.1(11) . . . . ?
O1A B1 B2 B3 100.4(4) . . . . ?
O1A B1 B2 B6 -118.9(4) . . . . ?
O1A B1 B2 B7 138.1(4) . . . . ?
O1A B1 B2 B11 -157.1(4) . . . . ?
O1A B1 B3 B2 -132.8(4) . . . . ?
O1A B1 B3 B4 88.0(4) . . . . ?
O1A B1 B3 B7 -170.0(3) . . . . ?
O1A B1 B3 B8 125.7(3) . . . . ?
O1A B1 B4 O2A -1.8(4) . . . . ?
O1A B1 B4 B3 -115.6(3) . . . . ?
O1A B1 B4 B5 103.7(3) . . . . ?
O1A B1 B4 B8 -153.2(3) . . . . ?
O1A B1 B4 B9 142.6(3) . . . . ?
O1A B1 B5 B4 -93.6(3) . . . . ?
O1A B1 B5 B6 126.4(3) . . . . ?
O1A B1 B5 B9 -131.5(2) . . . . ?
O1A B1 B5 B10 165.6(2) . . . . ?
O1A B1 B6 B2 131.2(4) . . . . ?
O1A B1 B6 B5 -89.1(4) . . . . ?
O1A B1 B6 B10 -128.2(4) . . . . ?
O1A B1 B6 B11 168.7(4) . . . . ?
O1B C1B C2B C3B 95.7(6) . . . . ?
O1B B1 B2 O2B -1.8(3) . . . . ?
O1B B1 B2 B3 104.9(2) . . . . ?
O1B B1 B2 B6 -114.5(2) . . . . ?
O1B B1 B2 B7 142.5(2) . . . . ?
O1B B1 B2 B11 -152.7(2) . . . . ?
O1B B1 B3 B2 -91.3(3) . . . . ?
O1B B1 B3 B4 129.5(3) . . . . ?
O1B B1 B3 B7 -128.5(3) . . . . ?
O1B B1 B3 B8 167.2(3) . . . . ?
O1B B1 B4 B3 -87.8(4) . . . . ?
O1B B1 B4 B5 131.6(5) . . . . ?
O1B B1 B4 B8 -125.4(4) . . . . ?
O1B B1 B4 B9 170.4(4) . . . . ?
O1B B1 B5 B4 -122.8(5) . . . . ?
O1B B1 B5 B6 97.2(4) . . . . ?
O1B B1 B5 B9 -160.7(4) . . . . ?
O1B B1 B5 B10 136.4(4) . . . . ?
O1B B1 B6 B2 86.7(3) . . . . ?
O1B B1 B6 B5 -133.7(4) . . . . ?
O1B B1 B6 B10 -172.8(3) . . . . ?
O1B B1 B6 B11 124.2(3) . . . . ?
O2A C1A C2A C3A -73.3(13) . . . . ?
O2A B4 B5 B1 89.3(3) . . . . ?
O2A B4 B5 B6 124.3(3) . . . . ?
O2A B4 B5 B9 -134.1(3) . . . . ?
O2A B4 B5 B10 -172.9(2) . . . . ?
O2A B4 B8 B3 -91.6(5) . . . . ?
O2A B4 B8 B7 -129.5(4) . . . . ?
O2A B4 B8 B9 129.3(5) . . . . ?
O2A B4 B8 B12 168.0(4) . . . . ?
O2A B4 B9 B5 84.2(4) . . . . ?
O2A B4 B9 B8 -136.5(4) . . . . ?
O2A B4 B9 B10 122.4(3) . . . . ?
O2A B4 B9 B12 -174.9(3) . . . . ?
O2B C1B C2B C3B -88.7(8) . . . . ?
O2B B2 B3 B1 90.7(3) . . . . ?
O2B B2 B3 B4 126.4(3) . . . . ?
O2B B2 B3 B7 -131.3(3) . . . . ?
O2B B2 B3 B8 -170.3(3) . . . . ?
O2B B2 B6 B1 -87.6(3) . . . . ?
O2B B2 B6 B5 -123.7(3) . . . . ?
O2B B2 B6 B10 173.8(3) . . . . ?
O2B B2 B6 B11 135.2(3) . . . . ?
O2B B2 B7 B3 88.3(4) . . . . ?
O2B B2 B7 B8 125.9(4) . . . . ?
O2B B2 B7 B11 -133.6(4) . . . . ?
O2B B2 B7 B12 -171.9(4) . . . . ?
O2B B2 B11 B6 -93.7(4) . . . . ?
O2B B2 B11 B7 126.8(5) . . . . ?
O2B B2 B11 B10 -132.1(4) . . . . ?
O2B B2 B11 B12 164.9(4) . . . . ?
C1A O1A B1 B2 -136.5(6) . . . . ?
C1A O1A B1 B3 -59.4(7) . . . . ?
C1A O1A B1 B4 3.9(6) . . . . ?
C1A O1A B1 B5 66.8(6) . . . . ?
C1A O1A B1 B6 133.4(6) . . . . ?
C1A O2A B4 B1 -0.8(6) . . . . ?
C1A O2A B4 B3 59.8(6) . . . . ?
C1A O2A B4 B5 -62.3(6) . . . . ?
C1A O2A B4 B8 131.1(6) . . . . ?
C1A O2A B4 B9 -127.3(6) . . . . ?
C1B O1B B1 B2 2.8(4) . . . . ?
C1B O1B B1 B3 65.4(4) . . . . ?
C1B O1B B1 B4 132.1(4) . . . . ?
C1B O1B B1 B5 -134.7(4) . . . . ?
C1B O1B B1 B6 -59.8(4) . . . . ?
C1B O2B B2 B1 0.2(4) . . . . ?
C1B O2B B2 B3 -61.6(4) . . . . ?
C1B O2B B2 B6 61.6(5) . . . . ?
C1B O2B B2 B7 -128.4(5) . . . . ?
C1B O2B B2 B11 133.9(5) . . . . ?
B1 O1A C1A O2A -5.3(11) . . . . ?
B1 O1A C1A C2A 142.2(9) . . . . ?
B1 O1B C1B O2B -3.3(6) . . . . ?
B1 O1B C1B C2B 172.2(6) . . . . ?
B1 B2 B3 B4 35.63(19) . . . . ?
B1 B2 B3 B7 138.0(2) . . . . ?
B1 B2 B3 B8 98.9(2) . . . . ?
B1 B2 B6 B5 -36.16(17) . . . . ?
B1 B2 B6 B10 -98.7(2) . . . . ?
B1 B2 B6 B11 -137.19(19) . . . . ?
B1 B2 B7 B3 -37.65(19) . . . . ?
B1 B2 B7 B8 0.0(2) . . . . ?
B1 B2 B7 B11 100.5(2) . . . . ?
B1 B2 B7 B12 62.2(3) . . . . ?
B1 B2 B11 B6 38.06(18) . . . . ?
B1 B2 B11 B7 -101.5(2) . . . . ?
B1 B2 B11 B10 -0.3(2) . . . . ?
B1 B2 B11 B12 -63.3(2) . . . . ?
B1 B3 B4 O2A -84.8(3) . . . . ?
B1 B3 B4 B5 35.95(18) . . . . ?
B1 B3 B4 B8 137.6(2) . . . . ?
B1 B3 B4 B9 100.3(2) . . . . ?
B1 B3 B7 B2 36.62(19) . . . . ?
B1 B3 B7 B8 -100.4(2) . . . . ?
B1 B3 B7 B11 -0.1(2) . . . . ?
B1 B3 B7 B12 -63.0(2) . . . . ?
B1 B3 B8 B4 -37.0(2) . . . . ?
B1 B3 B8 B7 100.2(2) . . . . ?
B1 B3 B8 B9 -0.6(3) . . . . ?
B1 B3 B8 B12 62.6(3) . . . . ?
B1 B4 B5 B6 35.05(19) . . . . ?
B1 B4 B5 B9 136.7(2) . . . . ?
B1 B4 B5 B10 97.9(2) . . . . ?
B1 B4 B8 B3 37.77(19) . . . . ?
B1 B4 B8 B7 -0.1(2) . . . . ?
B1 B4 B8 B9 -101.2(2) . . . . ?
B1 B4 B8 B12 -62.6(2) . . . . ?
B1 B4 B9 B5 -38.9(2) . . . . ?
B1 B4 B9 B8 100.3(2) . . . . ?
B1 B4 B9 B10 -0.8(3) . . . . ?
B1 B4 B9 B12 62.0(3) . . . . ?
B1 B5 B6 B2 35.6(2) . . . . ?
B1 B5 B6 B10 135.2(2) . . . . ?
B1 B5 B6 B11 98.4(2) . . . . ?
B1 B5 B9 B4 37.34(19) . . . . ?
B1 B5 B9 B8 0.8(2) . . . . ?
B1 B5 B9 B10 -99.1(2) . . . . ?
B1 B5 B9 B12 -62.0(2) . . . . ?
B1 B5 B10 B6 -38.69(16) . . . . ?
B1 B5 B10 B9 99.42(19) . . . . ?
B1 B5 B10 B11 -2.0(2) . . . . ?
B1 B5 B10 B12 62.0(2) . . . . ?
B1 B6 B10 B5 39.49(19) . . . . ?
B1 B6 B10 B9 1.6(3) . . . . ?
B1 B6 B10 B11 -99.7(2) . . . . ?
B1 B6 B10 B12 -62.1(2) . . . . ?
B1 B6 B11 B2 -37.22(19) . . . . ?
B1 B6 B11 B7 -0.9(2) . . . . ?
B1 B6 B11 B10 99.5(2) . . . . ?
B1 B6 B11 B12 62.1(2) . . . . ?
B2 O2B C1B O1B 1.9(7) . . . . ?
B2 O2B C1B C2B -174.0(5) . . . . ?
B2 B1 B3 B4 -139.18(19) . . . . ?
B2 B1 B3 B7 -37.15(18) . . . . ?
B2 B1 B3 B8 -101.5(2) . . . . ?
B2 B1 B4 O2A 151.5(3) . . . . ?
B2 B1 B4 B3 37.7(2) . . . . ?
B2 B1 B4 B5 -102.9(2) . . . . ?
B2 B1 B4 B8 0.1(2) . . . . ?
B2 B1 B4 B9 -64.1(3) . . . . ?
B2 B1 B5 B4 102.6(2) . . . . ?
B2 B1 B5 B6 -37.37(18) . . . . ?
B2 B1 B5 B9 64.7(2) . . . . ?
B2 B1 B5 B10 1.8(2) . . . . ?
B2 B1 B6 B5 139.66(19) . . . . ?
B2 B1 B6 B10 100.6(2) . . . . ?
B2 B1 B6 B11 37.49(18) . . . . ?
B2 B3 B4 O2A -120.4(3) . . . . ?
B2 B3 B4 B1 -35.58(19) . . . . ?
B2 B3 B4 B5 0.4(3) . . . . ?
B2 B3 B4 B8 102.0(2) . . . . ?
B2 B3 B4 B9 64.7(2) . . . . ?
B2 B3 B7 B8 -137.0(2) . . . . ?
B2 B3 B7 B11 -36.73(18) . . . . ?
B2 B3 B7 B12 -99.6(2) . . . . ?
B2 B3 B8 B4 -98.8(2) . . . . ?
B2 B3 B8 B7 38.4(2) . . . . ?
B2 B3 B8 B9 -62.4(3) . . . . ?
B2 B3 B8 B12 0.8(3) . . . . ?
B2 B6 B10 B5 101.1(2) . . . . ?
B2 B6 B10 B9 63.2(3) . . . . ?
B2 B6 B10 B11 -38.09(19) . . . . ?
B2 B6 B10 B12 -0.5(3) . . . . ?
B2 B6 B11 B7 36.31(18) . . . . ?
B2 B6 B11 B10 136.75(19) . . . . ?
B2 B6 B11 B12 99.3(2) . . . . ?
B2 B7 B8 B3 -38.09(19) . . . . ?
B2 B7 B8 B4 0.1(2) . . . . ?
B2 B7 B8 B9 62.7(2) . . . . ?
B2 B7 B8 B12 99.33(19) . . . . ?
B2 B7 B11 B6 -36.6(2) . . . . ?
B2 B7 B11 B10 -100.1(2) . . . . ?
B2 B7 B11 B12 -136.6(2) . . . . ?
B2 B7 B12 B8 -100.1(2) . . . . ?
B2 B7 B12 B9 -62.8(3) . . . . ?
B2 B7 B12 B10 1.2(3) . . . . ?
B2 B7 B12 B11 37.81(19) . . . . ?
B2 B11 B12 B7 -38.3(2) . . . . ?
B2 B11 B12 B8 0.1(2) . . . . ?
B2 B11 B12 B9 64.4(2) . . . . ?
B2 B11 B12 B10 100.9(2) . . . . ?
B3 B1 B2 O2B -106.7(2) . . . . ?
B3 B1 B2 B6 140.62(19) . . . . ?
B3 B1 B2 B7 37.64(18) . . . . ?
B3 B1 B2 B11 102.4(2) . . . . ?
B3 B1 B4 O2A 113.8(3) . . . . ?
B3 B1 B4 B5 -140.6(2) . . . . ?
B3 B1 B4 B8 -37.58(19) . . . . ?
B3 B1 B4 B9 -101.8(2) . . . . ?
B3 B1 B5 B4 36.6(2) . . . . ?
B3 B1 B5 B6 -103.4(3) . . . . ?
B3 B1 B5 B9 -1.3(3) . . . . ?
B3 B1 B5 B10 -64.2(3) . . . . ?
B3 B1 B6 B2 -36.6(2) . . . . ?
B3 B1 B6 B5 103.0(2) . . . . ?
B3 B1 B6 B10 63.9(3) . . . . ?
B3 B1 B6 B11 0.9(3) . . . . ?
B3 B2 B6 B1 35.67(19) . . . . ?
B3 B2 B6 B5 -0.5(3) . . . . ?
B3 B2 B6 B10 -63.0(3) . . . . ?
B3 B2 B6 B11 -101.5(2) . . . . ?
B3 B2 B7 B8 37.65(18) . . . . ?
B3 B2 B7 B11 138.1(2) . . . . ?
B3 B2 B7 B12 99.9(2) . . . . ?
B3 B2 B11 B6 101.8(3) . . . . ?
B3 B2 B11 B7 -37.8(2) . . . . ?
B3 B2 B11 B10 63.4(3) . . . . ?
B3 B2 B11 B12 0.4(3) . . . . ?
B3 B4 B5 B1 -35.7(2) . . . . ?
B3 B4 B5 B6 -0.7(2) . . . . ?
B3 B4 B5 B9 101.0(2) . . . . ?
B3 B4 B5 B10 62.1(2) . . . . ?
B3 B4 B8 B7 -37.87(18) . . . . ?
B3 B4 B8 B9 -139.02(19) . . . . ?
B3 B4 B8 B12 -100.40(19) . . . . ?
B3 B4 B9 B5 -102.5(2) . . . . ?
B3 B4 B9 B8 36.71(18) . . . . ?
B3 B4 B9 B10 -64.4(2) . . . . ?
B3 B4 B9 B12 -1.6(2) . . . . ?
B3 B7 B8 B4 38.15(18) . . . . ?
B3 B7 B8 B9 100.8(2) . . . . ?
B3 B7 B8 B12 137.41(19) . . . . ?
B3 B7 B11 B2 37.23(19) . . . . ?
B3 B7 B11 B6 0.6(2) . . . . ?
B3 B7 B11 B10 -62.8(2) . . . . ?
B3 B7 B11 B12 -99.4(2) . . . . ?
B3 B7 B12 B8 -37.24(17) . . . . ?
B3 B7 B12 B9 0.0(2) . . . . ?
B3 B7 B12 B10 64.0(2) . . . . ?
B3 B7 B12 B11 100.6(2) . . . . ?
B3 B8 B9 B4 -36.79(19) . . . . ?
B3 B8 B9 B5 -0.1(3) . . . . ?
B3 B8 B9 B10 62.4(2) . . . . ?
B3 B8 B9 B12 99.5(2) . . . . ?
B3 B8 B12 B7 37.6(2) . . . . ?
B3 B8 B12 B9 -101.5(2) . . . . ?
B3 B8 B12 B10 -64.2(2) . . . . ?
B3 B8 B12 B11 -0.6(3) . . . . ?
B4 O2A C1A O1A 4.0(11) . . . . ?
B4 O2A C1A C2A -144.6(8) . . . . ?
B4 B1 B2 O2B -144.4(2) . . . . ?
B4 B1 B2 B3 -37.70(18) . . . . ?
B4 B1 B2 B6 102.9(2) . . . . ?
B4 B1 B2 B7 -0.1(3) . . . . ?
B4 B1 B2 B11 64.7(2) . . . . ?
B4 B1 B3 B2 139.18(19) . . . . ?
B4 B1 B3 B7 102.02(19) . . . . ?
B4 B1 B3 B8 37.7(2) . . . . ?
B4 B1 B5 B6 -140.0(2) . . . . ?
B4 B1 B5 B9 -37.85(19) . . . . ?
B4 B1 B5 B10 -100.8(2) . . . . ?
B4 B1 B6 B2 -102.7(3) . . . . ?
B4 B1 B6 B5 36.9(2) . . . . ?
B4 B1 B6 B10 -2.1(3) . . . . ?
B4 B1 B6 B11 -65.2(3) . . . . ?
B4 B3 B7 B2 98.5(2) . . . . ?
B4 B3 B7 B8 -38.45(17) . . . . ?
B4 B3 B7 B11 61.8(2) . . . . ?
B4 B3 B7 B12 -1.1(2) . . . . ?
B4 B3 B8 B7 137.21(19) . . . . ?
B4 B3 B8 B9 36.41(18) . . . . ?
B4 B3 B8 B12 99.64(19) . . . . ?
B4 B5 B6 B1 -34.88(19) . . . . ?
B4 B5 B6 B2 0.7(2) . . . . ?
B4 B5 B6 B10 100.30(19) . . . . ?
B4 B5 B6 B11 63.5(2) . . . . ?
B4 B5 B9 B8 -36.50(19) . . . . ?
B4 B5 B9 B10 -136.4(2) . . . . ?
B4 B5 B9 B12 -99.3(2) . . . . ?
B4 B5 B10 B6 -99.7(2) . . . . ?
B4 B5 B10 B9 38.39(17) . . . . ?
B4 B5 B10 B11 -63.0(2) . . . . ?
B4 B5 B10 B12 0.9(2) . . . . ?
B4 B8 B9 B5 36.65(18) . . . . ?
B4 B8 B9 B10 99.22(18) . . . . ?
B4 B8 B9 B12 136.29(18) . . . . ?
B4 B8 B12 B7 100.8(2) . . . . ?
B4 B8 B12 B9 -38.31(17) . . . . ?
B4 B8 B12 B10 -1.0(2) . . . . ?
B4 B8 B12 B11 62.6(2) . . . . ?
B4 B9 B10 B5 -38.59(18) . . . . ?
B4 B9 B10 B6 -0.5(2) . . . . ?
B4 B9 B10 B11 63.0(2) . . . . ?
B4 B9 B10 B12 99.7(2) . . . . ?
B4 B9 B12 B7 1.0(2) . . . . ?
B4 B9 B12 B8 38.50(16) . . . . ?
B4 B9 B12 B10 -99.90(19) . . . . ?
B4 B9 B12 B11 -63.5(2) . . . . ?
B5 B1 B2 O2B 150.0(2) . . . . ?
B5 B1 B2 B3 -103.4(2) . . . . ?
B5 B1 B2 B6 37.26(18) . . . . ?
B5 B1 B2 B7 -65.7(2) . . . . ?
B5 B1 B2 B11 -0.9(2) . . . . ?
B5 B1 B3 B2 102.7(2) . . . . ?
B5 B1 B3 B4 -36.5(2) . . . . ?
B5 B1 B3 B7 65.5(3) . . . . ?
B5 B1 B3 B8 1.2(3) . . . . ?
B5 B1 B4 O2A -105.5(3) . . . . ?
B5 B1 B4 B3 140.6(2) . . . . ?
B5 B1 B4 B8 103.1(2) . . . . ?
B5 B1 B4 B9 38.8(2) . . . . ?
B5 B1 B6 B2 -139.66(19) . . . . ?
B5 B1 B6 B10 -39.09(18) . . . . ?
B5 B1 B6 B11 -102.17(19) . . . . ?
B5 B4 B8 B3 102.0(2) . . . . ?
B5 B4 B8 B7 64.1(2) . . . . ?
B5 B4 B8 B9 -37.02(18) . . . . ?
B5 B4 B8 B12 1.6(2) . . . . ?
B5 B4 B9 B8 139.3(2) . . . . ?
B5 B4 B9 B10 38.14(18) . . . . ?
B5 B4 B9 B12 100.90(19) . . . . ?
B5 B6 B10 B9 -37.88(17) . . . . ?
B5 B6 B10 B11 -139.16(19) . . . . ?
B5 B6 B10 B12 -101.6(2) . . . . ?
B5 B6 B11 B2 -100.4(2) . . . . ?
B5 B6 B11 B7 -64.1(2) . . . . ?
B5 B6 B11 B10 36.31(17) . . . . ?
B5 B6 B11 B12 -1.1(2) . . . . ?
B5 B9 B10 B6 38.07(18) . . . . ?
B5 B9 B10 B11 101.6(2) . . . . ?
B5 B9 B10 B12 138.30(18) . . . . ?
B5 B9 B12 B7 64.1(2) . . . . ?
B5 B9 B12 B8 101.64(18) . . . . ?
B5 B9 B12 B10 -36.76(16) . . . . ?
B5 B9 B12 B11 -0.3(2) . . . . ?
B5 B10 B11 B2 1.5(2) . . . . ?
B5 B10 B11 B6 -37.15(17) . . . . ?
B5 B10 B11 B7 64.6(2) . . . . ?
B5 B10 B11 B12 100.9(2) . . . . ?
B5 B10 B12 B7 -64.8(2) . . . . ?
B5 B10 B12 B8 0.0(2) . . . . ?
B5 B10 B12 B9 37.59(16) . . . . ?
B5 B10 B12 B11 -101.78(19) . . . . ?
B6 B1 B2 O2B 112.7(2) . . . . ?
B6 B1 B2 B3 -140.62(19) . . . . ?
B6 B1 B2 B7 -103.0(2) . . . . ?
B6 B1 B2 B11 -38.20(17) . . . . ?
B6 B1 B3 B2 36.68(19) . . . . ?
B6 B1 B3 B4 -102.5(2) . . . . ?
B6 B1 B3 B7 -0.5(3) . . . . ?
B6 B1 B3 B8 -64.8(3) . . . . ?
B6 B1 B4 O2A -142.5(3) . . . . ?
B6 B1 B4 B3 103.7(3) . . . . ?
B6 B1 B4 B5 -37.0(2) . . . . ?
B6 B1 B4 B8 66.1(3) . . . . ?
B6 B1 B4 B9 1.9(3) . . . . ?
B6 B1 B5 B4 140.0(2) . . . . ?
B6 B1 B5 B9 102.1(2) . . . . ?
B6 B1 B5 B10 39.20(17) . . . . ?
B6 B2 B3 B1 -35.55(19) . . . . ?
B6 B2 B3 B4 0.1(3) . . . . ?
B6 B2 B3 B7 102.4(2) . . . . ?
B6 B2 B3 B8 63.4(3) . . . . ?
B6 B2 B7 B3 -101.4(3) . . . . ?
B6 B2 B7 B8 -63.7(3) . . . . ?
B6 B2 B7 B11 36.8(2) . . . . ?
B6 B2 B7 B12 -1.5(3) . . . . ?
B6 B2 B11 B7 -139.6(2) . . . . ?
B6 B2 B11 B10 -38.40(17) . . . . ?
B6 B2 B11 B12 -101.4(2) . . . . ?
B6 B5 B9 B4 99.0(2) . . . . ?
B6 B5 B9 B8 62.5(2) . . . . ?
B6 B5 B9 B10 -37.42(16) . . . . ?
B6 B5 B9 B12 -0.3(2) . . . . ?
B6 B5 B10 B9 138.11(18) . . . . ?
B6 B5 B10 B11 36.69(17) . . . . ?
B6 B5 B10 B12 100.66(18) . . . . ?
B6 B10 B11 B2 38.65(18) . . . . ?
B6 B10 B11 B7 101.7(2) . . . . ?
B6 B10 B11 B12 138.06(19) . . . . ?
B6 B10 B12 B7 -0.4(2) . . . . ?
B6 B10 B12 B8 64.4(2) . . . . ?
B6 B10 B12 B9 102.00(19) . . . . ?
B6 B10 B12 B11 -37.36(18) . . . . ?
B6 B11 B12 B7 -101.8(2) . . . . ?
B6 B11 B12 B8 -63.4(2) . . . . ?
B6 B11 B12 B9 0.9(2) . . . . ?
B6 B11 B12 B10 37.38(17) . . . . ?
B7 B2 B3 B1 -138.0(2) . . . . ?
B7 B2 B3 B4 -102.4(2) . . . . ?
B7 B2 B3 B8 -39.1(2) . . . . ?
B7 B2 B6 B1 99.9(2) . . . . ?
B7 B2 B6 B5 63.8(3) . . . . ?
B7 B2 B6 B10 1.3(3) . . . . ?
B7 B2 B6 B11 -37.3(2) . . . . ?
B7 B2 B11 B6 139.6(2) . . . . ?
B7 B2 B11 B10 101.2(2) . . . . ?
B7 B2 B11 B12 38.17(19) . . . . ?
B7 B3 B4 O2A 176.6(2) . . . . ?
B7 B3 B4 B1 -98.6(2) . . . . ?
B7 B3 B4 B5 -62.7(2) . . . . ?
B7 B3 B4 B8 38.97(18) . . . . ?
B7 B3 B4 B9 1.7(2) . . . . ?
B7 B3 B8 B4 -137.21(19) . . . . ?
B7 B3 B8 B9 -100.8(2) . . . . ?
B7 B3 B8 B12 -37.57(18) . . . . ?
B7 B8 B9 B4 -99.8(2) . . . . ?
B7 B8 B9 B5 -63.2(2) . . . . ?
B7 B8 B9 B10 -0.6(2) . . . . ?
B7 B8 B9 B12 36.44(17) . . . . ?
B7 B8 B12 B9 -139.09(18) . . . . ?
B7 B8 B12 B10 -101.77(19) . . . . ?
B7 B8 B12 B11 -38.18(18) . . . . ?
B7 B11 B12 B8 38.4(2) . . . . ?
B7 B11 B12 B9 102.7(2) . . . . ?
B7 B11 B12 B10 139.2(2) . . . . ?
B8 B3 B4 O2A 137.6(3) . . . . ?
B8 B3 B4 B1 -137.6(2) . . . . ?
B8 B3 B4 B5 -101.62(19) . . . . ?
B8 B3 B4 B9 -37.25(17) . . . . ?
B8 B3 B7 B2 137.0(2) . . . . ?
B8 B3 B7 B11 100.26(19) . . . . ?
B8 B3 B7 B12 37.38(17) . . . . ?
B8 B4 B5 B1 -99.4(2) . . . . ?
B8 B4 B5 B6 -64.4(2) . . . . ?
B8 B4 B5 B9 37.23(18) . . . . ?
B8 B4 B5 B10 -1.6(2) . . . . ?
B8 B4 B9 B5 -139.3(2) . . . . ?
B8 B4 B9 B10 -101.11(19) . . . . ?
B8 B4 B9 B12 -38.36(16) . . . . ?
B8 B7 B11 B2 99.4(2) . . . . ?
B8 B7 B11 B6 62.8(2) . . . . ?
B8 B7 B11 B10 -0.7(2) . . . . ?
B8 B7 B11 B12 -37.20(17) . . . . ?
B8 B7 B12 B9 37.28(17) . . . . ?
B8 B7 B12 B10 101.2(2) . . . . ?
B8 B7 B12 B11 137.9(2) . . . . ?
B8 B9 B10 B5 -101.42(19) . . . . ?
B8 B9 B10 B6 -63.4(2) . . . . ?
B8 B9 B10 B11 0.2(2) . . . . ?
B8 B9 B10 B12 36.88(16) . . . . ?
B8 B9 B12 B7 -37.51(16) . . . . ?
B8 B9 B12 B10 -138.40(17) . . . . ?
B8 B9 B12 B11 -101.99(19) . . . . ?
B9 B4 B5 B1 -136.7(2) . . . . ?
B9 B4 B5 B6 -101.6(2) . . . . ?
B9 B4 B5 B10 -38.82(17) . . . . ?
B9 B4 B8 B3 139.02(19) . . . . ?
B9 B4 B8 B7 101.14(19) . . . . ?
B9 B4 B8 B12 38.61(17) . . . . ?
B9 B5 B6 B1 -97.5(2) . . . . ?
B9 B5 B6 B2 -61.9(2) . . . . ?
B9 B5 B6 B10 37.67(16) . . . . ?
B9 B5 B6 B11 0.9(2) . . . . ?
B9 B5 B10 B6 -138.11(18) . . . . ?
B9 B5 B10 B11 -101.42(19) . . . . ?
B9 B5 B10 B12 -37.45(16) . . . . ?
B9 B8 B12 B7 139.09(18) . . . . ?
B9 B8 B12 B10 37.32(16) . . . . ?
B9 B8 B12 B11 100.91(19) . . . . ?
B9 B10 B11 B2 -62.8(2) . . . . ?
B9 B10 B11 B6 -101.43(18) . . . . ?
B9 B10 B11 B7 0.3(2) . . . . ?
B9 B10 B11 B12 36.63(16) . . . . ?
B9 B10 B12 B7 -102.4(2) . . . . ?
B9 B10 B12 B8 -37.56(16) . . . . ?
B9 B10 B12 B11 -139.37(18) . . . . ?
B10 B5 B6 B1 -135.2(2) . . . . ?
B10 B5 B6 B2 -99.6(2) . . . . ?
B10 B5 B6 B11 -36.77(17) . . . . ?
B10 B5 B9 B4 136.4(2) . . . . ?
B10 B5 B9 B8 99.9(2) . . . . ?
B10 B5 B9 B12 37.08(16) . . . . ?
B10 B6 B11 B2 -136.75(19) . . . . ?
B10 B6 B11 B7 -100.44(19) . . . . ?
B10 B6 B11 B12 -37.41(17) . . . . ?
B10 B9 B12 B7 100.89(19) . . . . ?
B10 B9 B12 B8 138.40(17) . . . . ?
B10 B9 B12 B11 36.41(16) . . . . ?
B10 B11 B12 B7 -139.2(2) . . . . ?
B10 B11 B12 B8 -100.8(2) . . . . ?
B10 B11 B12 B9 -36.47(17) . . . . ?
B11 B2 B3 B1 -99.7(2) . . . . ?
B11 B2 B3 B4 -64.1(3) . . . . ?
B11 B2 B3 B7 38.3(2) . . . . ?
B11 B2 B3 B8 -0.8(3) . . . . ?
B11 B2 B6 B1 137.19(19) . . . . ?
B11 B2 B6 B5 101.03(19) . . . . ?
B11 B2 B6 B10 38.53(18) . . . . ?
B11 B2 B7 B3 -138.1(2) . . . . ?
B11 B2 B7 B8 -100.5(2) . . . . ?
B11 B2 B7 B12 -38.29(19) . . . . ?
B11 B6 B10 B5 139.16(19) . . . . ?
B11 B6 B10 B9 101.28(19) . . . . ?
B11 B6 B10 B12 37.56(17) . . . . ?
B11 B7 B8 B3 -100.0(2) . . . . ?
B11 B7 B8 B4 -61.8(2) . . . . ?
B11 B7 B8 B9 0.8(2) . . . . ?
B11 B7 B8 B12 37.44(18) . . . . ?
B11 B7 B12 B8 -137.9(2) . . . . ?
B11 B7 B12 B9 -100.6(2) . . . . ?
B11 B7 B12 B10 -36.65(18) . . . . ?
B11 B10 B12 B7 36.96(19) . . . . ?
B11 B10 B12 B8 101.81(19) . . . . ?
B11 B10 B12 B9 139.37(18) . . . . ?
B12 B7 B8 B3 -137.41(19) . . . . ?
B12 B7 B8 B4 -99.26(19) . . . . ?
B12 B7 B8 B9 -36.63(17) . . . . ?
B12 B7 B11 B2 136.6(2) . . . . ?
B12 B7 B11 B6 100.0(2) . . . . ?
B12 B7 B11 B10 36.52(17) . . . . ?
B12 B8 B9 B4 -136.29(18) . . . . ?
B12 B8 B9 B5 -99.64(19) . . . . ?
B12 B8 B9 B10 -37.07(16) . . . . ?
B12 B9 B10 B5 -138.30(18) . . . . ?
B12 B9 B10 B6 -100.2(2) . . . . ?
B12 B9 B10 B11 -36.68(16) . . . . ?
B12 B10 B11 B2 -99.4(2) . . . . ?
B12 B10 B11 B6 -138.06(19) . . . . ?
B12 B10 B11 B7 -36.33(17) . . . . ?
N001 C4A C5A C6A 176.1(9) . . . . ?
N001 C4B C5B C6B -161.3(6) . . . . ?
N001 C8A C9A C10A -177.4(7) . . . . ?
N001 C8B C9B C10B 176.9(7) . . . . ?
N001 C12A C13A C14A -166.7(5) . . . . ?
N001 C12B C13B C14B 168.6(6) . . . . ?
N001 C16A C17A C18 -159.5(4) . . . . ?
N001 C16B C17B C18 177.8(4) . . . . ?
C4A N001 C8A C9A 56.9(8) . . . . ?
C4A N001 C12A C13A 59.2(6) . . . . ?
C4A N001 C16A C17A -168.3(4) . . . . ?
C4A C5A C6A C7A 168.6(12) . . . . ?
C4B N001 C8B C9B 177.7(7) . . . . ?
C4B N001 C12B C13B -63.0(5) . . . . ?
C4B N001 C16B C17B -60.4(5) . . . . ?
C4B C5B C6B C7B 178.8(9) . . . . ?
C8A N001 C4A C5A 165.8(8) . . . . ?
C8A N001 C12A C13A -59.0(5) . . . . ?
C8A N001 C16A C17A -50.6(5) . . . . ?
C8A C9A C10A C11A 175.3(11) . . . . ?
C8B N001 C4B C5B 71.4(6) . . . . ?
C8B N001 C12B C13B -174.7(5) . . . . ?
C8B N001 C16B C17B 54.7(5) . . . . ?
C8B C9B C10B C11B -174.2(10) . . . . ?
C12A N001 C4A C5A 46.7(9) . . . . ?
C12A N001 C8A C9A 179.7(8) . . . . ?
C12A N001 C16A C17A 66.6(5) . . . . ?
C12A C13A C14A C15A -172.2(5) . . . . ?
C12B N001 C4B C5B -43.6(6) . . . . ?
C12B N001 C8B C9B -66.8(8) . . . . ?
C12B N001 C16B C17B 178.6(4) . . . . ?
C12B C13B C14B C15B 53.2(11) . . . . ?
C16A N001 C4A C5A -74.6(9) . . . . ?
C16A N001 C8A C9A -63.6(8) . . . . ?
C16A N001 C12A C13A -177.3(5) . . . . ?
C16A C17A C18 C19 72.4(6) . . . . ?
C16B N001 C4B C5B -166.5(5) . . . . ?
C16B N001 C8B C9B 59.2(8) . . . . ?
C16B N001 C12B C13B 58.1(5) . . . . ?
C16B C17B C18 C19 -70.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_23kub42_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2330180'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H15 B12 O2, C16 H36 N'
_chemical_formula_sum            'C23 H51 B12 N O2'
_chemical_formula_weight         503.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.052(6)
_cell_length_b                   11.397(2)
_cell_length_c                   16.762(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.565(14)
_cell_angle_gamma                90
_cell_volume                     3105.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.994
_cell_measurement_theta_min      2.187
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1511 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9225.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6242
_reflns_number_total             7490
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.7698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3A), B4(H4A), B5(H5A), B6(H6A), B7(H7A), B8(H8), B9(H9), B10(H10),
 B11(H11), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.29665(6) 0.36067(9) 0.60351(6) 0.0165(2) Uani 1 1 d . . . . .
O2 O 0.39922(6) 0.47106(9) 0.58598(6) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.37235(9) 0.39529(12) 0.62877(9) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.42729(9) 0.34764(13) 0.70669(9) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.39938(9) 0.25871(13) 0.74903(9) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.345173 0.228612 0.727027 0.025 Uiso 1 1 calc R U . . .
C4 C 0.45154(10) 0.21497(14) 0.82332(10) 0.0255(3) Uani 1 1 d . . . . .
H4 H 0.432734 0.155464 0.852789 0.031 Uiso 1 1 calc R U . . .
C5 C 0.53101(11) 0.25774(16) 0.85475(10) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.566702 0.227004 0.905419 0.037 Uiso 1 1 calc R U . . .
C6 C 0.55862(11) 0.34567(16) 0.81219(11) 0.0320(4) Uani 1 1 d . . . . .
H6 H 0.613129 0.374746 0.834022 0.038 Uiso 1 1 calc R U . . .
C7 C 0.50694(10) 0.39121(15) 0.73794(10) 0.0250(3) Uani 1 1 d . . . . .
H7 H 0.525750 0.451288 0.708931 0.030 Uiso 1 1 calc R U . . .
B1 B 0.33079(10) 0.50450(14) 0.50773(10) 0.0159(3) Uani 1 1 d . . . . .
B2 B 0.25222(10) 0.42088(14) 0.52147(9) 0.0148(3) Uani 1 1 d . . . . .
B3 B 0.24788(10) 0.57556(14) 0.53091(10) 0.0159(3) Uani 1 1 d . . . . .
H3A H 0.254137 0.622121 0.591357 0.019 Uiso 1 1 calc R U . . .
B4 B 0.29162(10) 0.63625(14) 0.45535(10) 0.0170(3) Uani 1 1 d . . . . .
H4A H 0.326077 0.721343 0.465870 0.020 Uiso 1 1 calc R U . . .
B5 B 0.32143(11) 0.51609(14) 0.40032(10) 0.0187(3) Uani 1 1 d . . . . .
H5A H 0.375220 0.523824 0.375417 0.022 Uiso 1 1 calc R U . . .
B6 B 0.29595(10) 0.38169(14) 0.44176(10) 0.0169(3) Uani 1 1 d . . . . .
H6A H 0.333716 0.300769 0.443565 0.020 Uiso 1 1 calc R U . . .
B7 B 0.15702(10) 0.49266(14) 0.47998(10) 0.0168(3) Uani 1 1 d . . . . .
H7A H 0.104354 0.484592 0.506537 0.020 Uiso 1 1 calc R U . . .
B8 B 0.18135(10) 0.62719(14) 0.43575(10) 0.0176(3) Uani 1 1 d . . . . .
H8 H 0.143082 0.707958 0.432430 0.021 Uiso 1 1 calc R U . . .
B9 B 0.22616(10) 0.59076(14) 0.35514(10) 0.0186(3) Uani 1 1 d . . . . .
H9 H 0.217055 0.647950 0.298733 0.022 Uiso 1 1 calc R U . . .
B10 B 0.22946(11) 0.43440(14) 0.34748(10) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.222621 0.388972 0.286503 0.023 Uiso 1 1 calc R U . . .
B11 B 0.18746(10) 0.37259(14) 0.42484(10) 0.0170(3) Uani 1 1 d . . . . .
H11 H 0.154158 0.286586 0.415844 0.020 Uiso 1 1 calc R U . . .
B12 B 0.14405(10) 0.50308(14) 0.37018(10) 0.0189(3) Uani 1 1 d . . . . .
H12 H 0.081102 0.502634 0.323699 0.023 Uiso 1 1 calc R U . . .
N1 N 0.19807(7) 0.51384(10) 0.80121(7) 0.0152(2) Uani 1 1 d . . . . .
C8 C 0.20260(9) 0.45373(12) 0.88348(8) 0.0173(3) Uani 1 1 d . . . . .
H8A H 0.253048 0.405131 0.900469 0.021 Uiso 1 1 calc R U . . .
H8B H 0.155002 0.400029 0.873775 0.021 Uiso 1 1 calc R U . . .
C9 C 0.20319(9) 0.53516(13) 0.95592(9) 0.0185(3) Uani 1 1 d . . . . .
H9A H 0.146735 0.563769 0.949170 0.022 Uiso 1 1 calc R U . . .
H9B H 0.238609 0.603919 0.955756 0.022 Uiso 1 1 calc R U . . .
C10 C 0.23565(10) 0.46937(14) 1.03916(9) 0.0231(3) Uani 1 1 d . . . . .
H10A H 0.206136 0.393770 1.035271 0.028 Uiso 1 1 calc R U . . .
H10B H 0.294786 0.451950 1.049695 0.028 Uiso 1 1 calc R U . . .
C11 C 0.22459(10) 0.54001(15) 1.11223(10) 0.0271(3) Uani 1 1 d . . . . .
H11A H 0.166097 0.542921 1.108252 0.041 Uiso 1 1 calc R U . . .
H11B H 0.245183 0.619926 1.110398 0.041 Uiso 1 1 calc R U . . .
H11C H 0.255393 0.502596 1.165035 0.041 Uiso 1 1 calc R U . . .
C12 C 0.27312(9) 0.59172(12) 0.80977(9) 0.0173(3) Uani 1 1 d . . . . .
H12A H 0.276518 0.607700 0.752855 0.021 Uiso 1 1 calc R U . . .
H12B H 0.263307 0.667745 0.833697 0.021 Uiso 1 1 calc R U . . .
C13 C 0.35642(9) 0.54591(13) 0.86252(9) 0.0207(3) Uani 1 1 d . . . . .
H13A H 0.366311 0.466857 0.843042 0.025 Uiso 1 1 calc R U . . .
H13B H 0.357870 0.540104 0.921880 0.025 Uiso 1 1 calc R U . . .
C14 C 0.42291(10) 0.63153(15) 0.85381(10) 0.0253(3) Uani 1 1 d . . . . .
H14A H 0.429501 0.622684 0.797430 0.030 Uiso 1 1 calc R U . . .
H14B H 0.404562 0.712868 0.858789 0.030 Uiso 1 1 calc R U . . .
C15 C 0.50589(10) 0.61177(17) 0.91943(11) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.546975 0.663990 0.908183 0.051 Uiso 1 1 calc R U . . .
H15B H 0.522868 0.530002 0.917165 0.051 Uiso 1 1 calc R U . . .
H15C H 0.501172 0.628610 0.975133 0.051 Uiso 1 1 calc R U . . .
C16 C 0.12176(9) 0.59137(12) 0.77515(9) 0.0168(3) Uani 1 1 d . . . . .
H16A H 0.128829 0.656039 0.816144 0.020 Uiso 1 1 calc R U . . .
H16B H 0.073825 0.544292 0.777820 0.020 Uiso 1 1 calc R U . . .
C17 C 0.10271(9) 0.64425(13) 0.68782(9) 0.0200(3) Uani 1 1 d . . . . .
H17A H 0.082147 0.582260 0.645262 0.024 Uiso 1 1 calc R U . . .
H17B H 0.153553 0.677449 0.680045 0.024 Uiso 1 1 calc R U . . .
C18 C 0.03809(9) 0.74046(13) 0.67624(9) 0.0214(3) Uani 1 1 d . . . . .
H18A H 0.060492 0.804962 0.716175 0.026 Uiso 1 1 calc R U . . .
H18B H -0.010892 0.708445 0.688716 0.026 Uiso 1 1 calc R U . . .
C19 C 0.01272(10) 0.78873(16) 0.58715(10) 0.0288(4) Uani 1 1 d . . . . .
H19A H -0.013884 0.726578 0.547901 0.043 Uiso 1 1 calc R U . . .
H19B H 0.061579 0.816657 0.573647 0.043 Uiso 1 1 calc R U . . .
H19C H -0.025809 0.853957 0.582708 0.043 Uiso 1 1 calc R U . . .
C20 C 0.19516(9) 0.42000(12) 0.73552(9) 0.0169(3) Uani 1 1 d . . . . .
H20A H 0.246239 0.372948 0.754348 0.020 Uiso 1 1 calc R U . . .
H20B H 0.194675 0.459470 0.682764 0.020 Uiso 1 1 calc R U . . .
C21 C 0.12179(9) 0.33663(13) 0.71701(9) 0.0187(3) Uani 1 1 d . . . . .
H21A H 0.070081 0.382470 0.702277 0.022 Uiso 1 1 calc R U . . .
H21B H 0.124786 0.289560 0.767479 0.022 Uiso 1 1 calc R U . . .
C22 C 0.12172(9) 0.25466(13) 0.64432(9) 0.0184(3) Uani 1 1 d . . . . .
H22A H 0.113078 0.301379 0.592590 0.022 Uiso 1 1 calc R U . . .
H22B H 0.175846 0.215365 0.656663 0.022 Uiso 1 1 calc R U . . .
C23 C 0.05424(9) 0.16218(13) 0.63046(9) 0.0217(3) Uani 1 1 d . . . . .
H23A H 0.054611 0.112493 0.582859 0.033 Uiso 1 1 calc R U . . .
H23B H 0.000672 0.200991 0.618810 0.033 Uiso 1 1 calc R U . . .
H23C H 0.064077 0.113664 0.680793 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C1 1.2927(17) . ?
O1 B2 1.5189(18) . ?
O2 C1 1.2917(17) . ?
O2 B1 1.5177(18) . ?
C1 C2 1.4629(19) . ?
C2 C3 1.400(2) . ?
C2 C7 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
B1 B2 1.715(2) . ?
B1 B3 1.771(2) . ?
B1 B4 1.766(2) . ?
B1 B5 1.764(2) . ?
B1 B6 1.772(2) . ?
B2 B3 1.774(2) . ?
B2 B6 1.773(2) . ?
B2 B7 1.763(2) . ?
B2 B11 1.751(2) . ?
B3 H3A 1.1200 . ?
B3 B4 1.791(2) . ?
B3 B7 1.795(2) . ?
B3 B8 1.756(2) . ?
B4 H4A 1.1200 . ?
B4 B5 1.808(2) . ?
B4 B8 1.811(2) . ?
B4 B9 1.790(2) . ?
B5 H5A 1.1200 . ?
B5 B6 1.789(2) . ?
B5 B9 1.787(2) . ?
B5 B10 1.809(2) . ?
B6 H6A 1.1200 . ?
B6 B10 1.750(2) . ?
B6 B11 1.788(2) . ?
B7 H7A 1.1200 . ?
B7 B8 1.805(2) . ?
B7 B11 1.813(2) . ?
B7 B12 1.790(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.790(2) . ?
B8 B12 1.787(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.789(2) . ?
B9 B12 1.799(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.803(2) . ?
B10 B12 1.793(2) . ?
B11 H11 1.1200 . ?
B11 B12 1.786(2) . ?
B12 H12 1.1200 . ?
N1 C8 1.5207(17) . ?
N1 C12 1.5282(18) . ?
N1 C16 1.5238(18) . ?
N1 C20 1.5251(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5260(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.536(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5245(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5350(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C1 O1 B2 109.55(11) . . ?
C1 O2 B1 109.79(11) . . ?
O1 C1 C2 119.09(13) . . ?
O2 C1 O1 120.57(12) . . ?
O2 C1 C2 120.33(13) . . ?
C3 C2 C1 119.81(13) . . ?
C7 C2 C1 119.54(14) . . ?
C7 C2 C3 120.65(14) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.44(15) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.24(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.10(15) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.43(16) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.13(15) . . ?
C6 C7 H7 120.4 . . ?
O2 B1 B2 99.93(11) . . ?
O2 B1 B3 112.44(11) . . ?
O2 B1 B4 136.06(12) . . ?
O2 B1 B5 135.24(12) . . ?
O2 B1 B6 111.51(11) . . ?
B2 B1 B3 61.13(9) . . ?
B2 B1 B4 110.22(11) . . ?
B2 B1 B5 110.18(11) . . ?
B2 B1 B6 61.09(9) . . ?
B3 B1 B6 111.02(11) . . ?
B4 B1 B3 60.85(9) . . ?
B4 B1 B6 110.87(11) . . ?
B5 B1 B3 110.94(11) . . ?
B5 B1 B4 61.62(9) . . ?
B5 B1 B6 60.79(9) . . ?
O1 B2 B1 100.14(11) . . ?
O1 B2 B3 113.03(11) . . ?
O1 B2 B6 111.11(11) . . ?
O1 B2 B7 135.67(12) . . ?
O1 B2 B11 134.31(12) . . ?
B1 B2 B3 60.99(9) . . ?
B1 B2 B6 61.02(9) . . ?
B1 B2 B7 110.66(11) . . ?
B1 B2 B11 110.52(11) . . ?
B6 B2 B3 110.86(11) . . ?
B7 B2 B3 61.02(9) . . ?
B7 B2 B6 111.49(11) . . ?
B11 B2 B3 111.30(11) . . ?
B11 B2 B6 60.98(9) . . ?
B11 B2 B7 62.11(9) . . ?
B1 B3 B2 57.88(9) . . ?
B1 B3 H3A 123.4 . . ?
B1 B3 B4 59.42(9) . . ?
B1 B3 B7 106.65(11) . . ?
B2 B3 H3A 123.8 . . ?
B2 B3 B4 106.46(11) . . ?
B2 B3 B7 59.19(9) . . ?
B4 B3 H3A 120.7 . . ?
B4 B3 B7 110.53(11) . . ?
B7 B3 H3A 120.8 . . ?
B8 B3 B1 107.08(11) . . ?
B8 B3 B2 106.56(11) . . ?
B8 B3 H3A 121.5 . . ?
B8 B3 B4 61.40(9) . . ?
B8 B3 B7 61.08(9) . . ?
B1 B4 B3 59.72(9) . . ?
B1 B4 H4A 123.8 . . ?
B1 B4 B5 59.14(9) . . ?
B1 B4 B8 104.94(11) . . ?
B1 B4 B9 104.80(11) . . ?
B3 B4 H4A 122.3 . . ?
B3 B4 B5 108.02(11) . . ?
B3 B4 B8 58.35(9) . . ?
B5 B4 H4A 121.4 . . ?
B5 B4 B8 107.50(11) . . ?
B8 B4 H4A 123.0 . . ?
B9 B4 B3 106.07(11) . . ?
B9 B4 H4A 123.2 . . ?
B9 B4 B5 59.57(9) . . ?
B9 B4 B8 59.61(9) . . ?
B1 B5 B4 59.25(9) . . ?
B1 B5 H5A 123.7 . . ?
B1 B5 B6 59.82(9) . . ?
B1 B5 B9 105.00(11) . . ?
B1 B5 B10 105.02(11) . . ?
B4 B5 H5A 121.2 . . ?
B4 B5 B10 107.70(12) . . ?
B6 B5 B4 108.18(11) . . ?
B6 B5 H5A 122.3 . . ?
B6 B5 B10 58.20(9) . . ?
B9 B5 B4 59.72(9) . . ?
B9 B5 H5A 123.1 . . ?
B9 B5 B6 106.02(12) . . ?
B9 B5 B10 59.65(10) . . ?
B10 B5 H5A 123.0 . . ?
B1 B6 B2 57.89(9) . . ?
B1 B6 B5 59.39(9) . . ?
B1 B6 H6A 123.5 . . ?
B1 B6 B11 106.31(11) . . ?
B2 B6 B5 106.47(11) . . ?
B2 B6 H6A 123.8 . . ?
B2 B6 B11 58.92(9) . . ?
B5 B6 H6A 120.7 . . ?
B10 B6 B1 107.23(11) . . ?
B10 B6 B2 106.79(11) . . ?
B10 B6 B5 61.48(9) . . ?
B10 B6 H6A 121.2 . . ?
B10 B6 B11 61.27(9) . . ?
B11 B6 B5 110.43(11) . . ?
B11 B6 H6A 121.0 . . ?
B2 B7 B3 59.79(9) . . ?
B2 B7 H7A 124.0 . . ?
B2 B7 B8 104.94(11) . . ?
B2 B7 B11 58.63(9) . . ?
B2 B7 B12 104.46(11) . . ?
B3 B7 H7A 122.3 . . ?
B3 B7 B8 58.40(9) . . ?
B3 B7 B11 107.51(11) . . ?
B8 B7 H7A 123.0 . . ?
B8 B7 B11 107.17(11) . . ?
B11 B7 H7A 121.9 . . ?
B12 B7 B3 105.97(11) . . ?
B12 B7 H7A 123.3 . . ?
B12 B7 B8 59.59(9) . . ?
B12 B7 B11 59.43(9) . . ?
B3 B8 B4 60.25(9) . . ?
B3 B8 B7 60.53(9) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 107.57(12) . . ?
B3 B8 B12 107.81(11) . . ?
B4 B8 H8 121.3 . . ?
B7 B8 B4 109.19(11) . . ?
B7 B8 H8 121.1 . . ?
B9 B8 B4 59.60(9) . . ?
B9 B8 B7 108.44(11) . . ?
B9 B8 H8 121.9 . . ?
B12 B8 B4 108.31(11) . . ?
B12 B8 B7 59.79(9) . . ?
B12 B8 H8 121.8 . . ?
B12 B8 B9 60.39(9) . . ?
B4 B9 B8 60.79(9) . . ?
B4 B9 H9 120.8 . . ?
B4 B9 B12 108.71(11) . . ?
B5 B9 B4 60.70(9) . . ?
B5 B9 B8 109.33(11) . . ?
B5 B9 H9 120.8 . . ?
B5 B9 B10 60.78(9) . . ?
B5 B9 B12 108.82(11) . . ?
B8 B9 H9 121.3 . . ?
B8 B9 B12 59.70(9) . . ?
B10 B9 B4 109.37(11) . . ?
B10 B9 B8 108.37(11) . . ?
B10 B9 H9 121.2 . . ?
B10 B9 B12 59.96(9) . . ?
B12 B9 H9 121.7 . . ?
B5 B10 H10 121.4 . . ?
B6 B10 B5 60.32(9) . . ?
B6 B10 B9 107.64(11) . . ?
B6 B10 H10 121.7 . . ?
B6 B10 B11 60.41(9) . . ?
B6 B10 B12 107.74(11) . . ?
B9 B10 B5 59.57(9) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B11 108.04(11) . . ?
B9 B10 B12 60.30(9) . . ?
B11 B10 B5 108.83(11) . . ?
B11 B10 H10 121.4 . . ?
B12 B10 B5 108.13(11) . . ?
B12 B10 H10 121.9 . . ?
B12 B10 B11 59.56(9) . . ?
B2 B11 B6 60.10(9) . . ?
B2 B11 B7 59.26(9) . . ?
B2 B11 B10 105.42(11) . . ?
B2 B11 H11 123.5 . . ?
B2 B11 B12 105.12(11) . . ?
B6 B11 B7 108.49(11) . . ?
B6 B11 B10 58.32(9) . . ?
B6 B11 H11 122.0 . . ?
B7 B11 H11 121.2 . . ?
B10 B11 B7 107.99(11) . . ?
B10 B11 H11 122.7 . . ?
B12 B11 B6 106.38(11) . . ?
B12 B11 B7 59.65(9) . . ?
B12 B11 B10 59.93(9) . . ?
B12 B11 H11 123.0 . . ?
B7 B12 B9 108.72(11) . . ?
B7 B12 B10 109.45(11) . . ?
B7 B12 H12 120.7 . . ?
B8 B12 B7 60.62(9) . . ?
B8 B12 B9 59.91(9) . . ?
B8 B12 B10 108.36(12) . . ?
B8 B12 H12 121.3 . . ?
B9 B12 H12 121.9 . . ?
B10 B12 B9 59.74(10) . . ?
B10 B12 H12 121.3 . . ?
B11 B12 B7 60.92(9) . . ?
B11 B12 B8 109.16(11) . . ?
B11 B12 B9 108.35(12) . . ?
B11 B12 B10 60.51(9) . . ?
B11 B12 H12 121.0 . . ?
C8 N1 C12 111.39(11) . . ?
C8 N1 C16 109.06(10) . . ?
C8 N1 C20 108.68(10) . . ?
C16 N1 C12 107.98(11) . . ?
C16 N1 C20 111.14(10) . . ?
C20 N1 C12 108.61(10) . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
N1 C8 C9 115.71(11) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 C10 109.92(12) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.02(13) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 107.9 . . ?
N1 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 N1 117.64(12) . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.26(12) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.87(14) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
N1 C16 C17 114.87(11) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.06(12) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.37(13) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 108.4 . . ?
N1 C20 H20B 108.4 . . ?
N1 C20 C21 115.44(11) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.16(12) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.18(12) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
O1 C1 C2 C3 5.2(2) . . . . ?
O1 C1 C2 C7 -174.84(13) . . . . ?
O1 B2 B3 B1 89.03(12) . . . . ?
O1 B2 B3 B4 124.77(12) . . . . ?
O1 B2 B3 B7 -130.77(13) . . . . ?
O1 B2 B3 B8 -170.88(11) . . . . ?
O1 B2 B6 B1 -90.11(12) . . . . ?
O1 B2 B6 B5 -125.77(12) . . . . ?
O1 B2 B6 B10 169.75(11) . . . . ?
O1 B2 B6 B11 129.94(13) . . . . ?
O1 B2 B7 B3 94.19(17) . . . . ?
O1 B2 B7 B8 132.65(16) . . . . ?
O1 B2 B7 B11 -126.10(18) . . . . ?
O1 B2 B7 B12 -165.53(15) . . . . ?
O1 B2 B11 B6 -91.96(17) . . . . ?
O1 B2 B11 B7 127.90(18) . . . . ?
O1 B2 B11 B10 -130.05(15) . . . . ?
O1 B2 B11 B12 167.58(14) . . . . ?
O2 C1 C2 C3 -174.88(13) . . . . ?
O2 C1 C2 C7 5.0(2) . . . . ?
O2 B1 B2 O1 -0.56(12) . . . . ?
O2 B1 B2 B3 110.24(11) . . . . ?
O2 B1 B2 B6 -109.18(12) . . . . ?
O2 B1 B2 B7 147.01(11) . . . . ?
O2 B1 B2 B11 -146.11(11) . . . . ?
O2 B1 B3 B2 -89.16(12) . . . . ?
O2 B1 B3 B4 131.43(13) . . . . ?
O2 B1 B3 B7 -124.18(12) . . . . ?
O2 B1 B3 B8 171.68(11) . . . . ?
O2 B1 B4 B3 -92.94(18) . . . . ?
O2 B1 B4 B5 127.04(19) . . . . ?
O2 B1 B4 B8 -131.25(16) . . . . ?
O2 B1 B4 B9 166.85(15) . . . . ?
O2 B1 B5 B4 -128.13(18) . . . . ?
O2 B1 B5 B6 91.88(18) . . . . ?
O2 B1 B5 B9 -168.06(15) . . . . ?
O2 B1 B5 B10 129.95(16) . . . . ?
O2 B1 B6 B2 89.66(12) . . . . ?
O2 B1 B6 B5 -130.85(13) . . . . ?
O2 B1 B6 B10 -170.99(11) . . . . ?
O2 B1 B6 B11 124.71(12) . . . . ?
C1 O1 B2 B1 0.05(14) . . . . ?
C1 O1 B2 B3 -62.60(14) . . . . ?
C1 O1 B2 B6 62.77(14) . . . . ?
C1 O1 B2 B7 -134.05(16) . . . . ?
C1 O1 B2 B11 132.29(16) . . . . ?
C1 O2 B1 B2 0.93(14) . . . . ?
C1 O2 B1 B3 63.67(15) . . . . ?
C1 O2 B1 B4 134.36(17) . . . . ?
C1 O2 B1 B5 -131.44(16) . . . . ?
C1 O2 B1 B6 -61.77(14) . . . . ?
C1 C2 C3 C4 -179.28(14) . . . . ?
C1 C2 C7 C6 179.78(15) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C2 C7 C6 -0.3(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C7 C2 C3 C4 0.8(2) . . . . ?
B1 O2 C1 O1 -1.10(18) . . . . ?
B1 O2 C1 C2 179.02(12) . . . . ?
B1 B2 B3 B4 35.74(10) . . . . ?
B1 B2 B3 B7 140.20(12) . . . . ?
B1 B2 B3 B8 100.08(12) . . . . ?
B1 B2 B6 B5 -35.66(11) . . . . ?
B1 B2 B6 B10 -100.14(12) . . . . ?
B1 B2 B6 B11 -139.94(12) . . . . ?
B1 B2 B7 B3 -36.75(11) . . . . ?
B1 B2 B7 B8 1.71(15) . . . . ?
B1 B2 B7 B11 102.96(12) . . . . ?
B1 B2 B7 B12 63.53(14) . . . . ?
B1 B2 B11 B6 36.95(11) . . . . ?
B1 B2 B11 B7 -103.19(12) . . . . ?
B1 B2 B11 B10 -1.15(15) . . . . ?
B1 B2 B11 B12 -63.51(14) . . . . ?
B1 B3 B4 B5 35.44(11) . . . . ?
B1 B3 B4 B8 135.28(12) . . . . ?
B1 B3 B4 B9 98.03(12) . . . . ?
B1 B3 B7 B2 34.47(10) . . . . ?
B1 B3 B7 B8 -100.66(12) . . . . ?
B1 B3 B7 B11 -0.91(14) . . . . ?
B1 B3 B7 B12 -63.24(13) . . . . ?
B1 B3 B8 B4 -39.32(10) . . . . ?
B1 B3 B8 B7 99.94(12) . . . . ?
B1 B3 B8 B9 -1.72(14) . . . . ?
B1 B3 B8 B12 62.00(14) . . . . ?
B1 B4 B5 B6 35.80(11) . . . . ?
B1 B4 B5 B9 134.11(12) . . . . ?
B1 B4 B5 B10 97.28(12) . . . . ?
B1 B4 B8 B3 38.97(10) . . . . ?
B1 B4 B8 B7 1.99(14) . . . . ?
B1 B4 B8 B9 -98.62(12) . . . . ?
B1 B4 B8 B12 -61.52(14) . . . . ?
B1 B4 B9 B5 -39.60(11) . . . . ?
B1 B4 B9 B8 98.87(12) . . . . ?
B1 B4 B9 B10 -1.85(15) . . . . ?
B1 B4 B9 B12 61.96(14) . . . . ?
B1 B5 B6 B2 35.01(10) . . . . ?
B1 B5 B6 B10 135.51(12) . . . . ?
B1 B5 B6 B11 97.34(12) . . . . ?
B1 B5 B9 B4 39.70(10) . . . . ?
B1 B5 B9 B8 1.88(15) . . . . ?
B1 B5 B9 B10 -98.86(12) . . . . ?
B1 B5 B9 B12 -61.68(14) . . . . ?
B1 B5 B10 B6 -38.85(11) . . . . ?
B1 B5 B10 B9 98.82(12) . . . . ?
B1 B5 B10 B11 -1.49(15) . . . . ?
B1 B5 B10 B12 61.67(14) . . . . ?
B1 B6 B10 B5 39.16(11) . . . . ?
B1 B6 B10 B9 1.62(15) . . . . ?
B1 B6 B10 B11 -99.51(12) . . . . ?
B1 B6 B10 B12 -62.01(14) . . . . ?
B1 B6 B11 B2 -34.61(10) . . . . ?
B1 B6 B11 B7 0.90(14) . . . . ?
B1 B6 B11 B10 101.05(12) . . . . ?
B1 B6 B11 B12 63.71(13) . . . . ?
B2 O1 C1 O2 0.65(18) . . . . ?
B2 O1 C1 C2 -179.47(12) . . . . ?
B2 B1 B3 B4 -139.41(12) . . . . ?
B2 B1 B3 B7 -35.02(10) . . . . ?
B2 B1 B3 B8 -99.16(12) . . . . ?
B2 B1 B4 B3 37.39(11) . . . . ?
B2 B1 B4 B5 -102.64(13) . . . . ?
B2 B1 B4 B8 -0.92(15) . . . . ?
B2 B1 B4 B9 -62.82(14) . . . . ?
B2 B1 B5 B4 102.71(13) . . . . ?
B2 B1 B5 B6 -37.28(11) . . . . ?
B2 B1 B5 B9 62.78(14) . . . . ?
B2 B1 B5 B10 0.79(15) . . . . ?
B2 B1 B6 B5 139.49(12) . . . . ?
B2 B1 B6 B10 99.35(12) . . . . ?
B2 B1 B6 B11 35.05(10) . . . . ?
B2 B3 B4 B1 -35.07(10) . . . . ?
B2 B3 B4 B5 0.37(14) . . . . ?
B2 B3 B4 B8 100.21(12) . . . . ?
B2 B3 B4 B9 62.96(13) . . . . ?
B2 B3 B7 B8 -135.12(12) . . . . ?
B2 B3 B7 B11 -35.38(10) . . . . ?
B2 B3 B7 B12 -97.70(12) . . . . ?
B2 B3 B8 B4 -100.05(12) . . . . ?
B2 B3 B8 B7 39.21(10) . . . . ?
B2 B3 B8 B9 -62.45(14) . . . . ?
B2 B3 B8 B12 1.27(15) . . . . ?
B2 B6 B10 B5 99.97(12) . . . . ?
B2 B6 B10 B9 62.43(14) . . . . ?
B2 B6 B10 B11 -38.70(10) . . . . ?
B2 B6 B10 B12 -1.20(15) . . . . ?
B2 B6 B11 B7 35.51(10) . . . . ?
B2 B6 B11 B10 135.66(12) . . . . ?
B2 B6 B11 B12 98.32(12) . . . . ?
B2 B7 B8 B3 -39.13(10) . . . . ?
B2 B7 B8 B4 -2.27(14) . . . . ?
B2 B7 B8 B9 61.06(13) . . . . ?
B2 B7 B8 B12 98.23(12) . . . . ?
B2 B7 B11 B6 -35.87(10) . . . . ?
B2 B7 B11 B10 -97.60(12) . . . . ?
B2 B7 B11 B12 -134.42(12) . . . . ?
B2 B7 B12 B8 -99.05(12) . . . . ?
B2 B7 B12 B9 -62.02(14) . . . . ?
B2 B7 B12 B10 1.58(14) . . . . ?
B2 B7 B12 B11 39.03(10) . . . . ?
B2 B11 B12 B7 -39.49(11) . . . . ?
B2 B11 B12 B8 -1.45(15) . . . . ?
B2 B11 B12 B9 62.20(14) . . . . ?
B2 B11 B12 B10 99.31(12) . . . . ?
B3 B1 B2 O1 -110.81(11) . . . . ?
B3 B1 B2 B6 140.58(11) . . . . ?
B3 B1 B2 B7 36.76(11) . . . . ?
B3 B1 B2 B11 103.65(12) . . . . ?
B3 B1 B4 B5 -140.03(12) . . . . ?
B3 B1 B4 B8 -38.31(10) . . . . ?
B3 B1 B4 B9 -100.21(12) . . . . ?
B3 B1 B5 B4 36.92(11) . . . . ?
B3 B1 B5 B6 -103.07(12) . . . . ?
B3 B1 B5 B9 -3.01(15) . . . . ?
B3 B1 B5 B10 -65.00(14) . . . . ?
B3 B1 B6 B2 -36.57(11) . . . . ?
B3 B1 B6 B5 102.93(12) . . . . ?
B3 B1 B6 B10 62.78(14) . . . . ?
B3 B1 B6 B11 -1.52(15) . . . . ?
B3 B2 B6 B1 36.46(11) . . . . ?
B3 B2 B6 B5 0.80(15) . . . . ?
B3 B2 B6 B10 -63.68(14) . . . . ?
B3 B2 B6 B11 -103.48(12) . . . . ?
B3 B2 B7 B8 38.46(10) . . . . ?
B3 B2 B7 B11 139.71(12) . . . . ?
B3 B2 B7 B12 100.28(12) . . . . ?
B3 B2 B11 B6 102.75(12) . . . . ?
B3 B2 B11 B7 -37.39(11) . . . . ?
B3 B2 B11 B10 64.66(14) . . . . ?
B3 B2 B11 B12 2.29(15) . . . . ?
B3 B4 B5 B1 -35.69(10) . . . . ?
B3 B4 B5 B6 0.11(15) . . . . ?
B3 B4 B5 B9 98.42(12) . . . . ?
B3 B4 B5 B10 61.59(14) . . . . ?
B3 B4 B8 B7 -36.98(10) . . . . ?
B3 B4 B8 B9 -137.59(12) . . . . ?
B3 B4 B8 B12 -100.49(12) . . . . ?
B3 B4 B9 B5 -101.79(12) . . . . ?
B3 B4 B9 B8 36.69(10) . . . . ?
B3 B4 B9 B10 -64.04(14) . . . . ?
B3 B4 B9 B12 -0.22(15) . . . . ?
B3 B7 B8 B4 36.86(11) . . . . ?
B3 B7 B8 B9 100.19(12) . . . . ?
B3 B7 B8 B12 137.36(12) . . . . ?
B3 B7 B11 B2 35.87(10) . . . . ?
B3 B7 B11 B6 0.01(14) . . . . ?
B3 B7 B11 B10 -61.72(14) . . . . ?
B3 B7 B11 B12 -98.55(12) . . . . ?
B3 B7 B12 B8 -36.88(10) . . . . ?
B3 B7 B12 B9 0.15(15) . . . . ?
B3 B7 B12 B10 63.76(14) . . . . ?
B3 B7 B12 B11 101.21(12) . . . . ?
B3 B8 B9 B4 -37.89(11) . . . . ?
B3 B8 B9 B5 -0.10(15) . . . . ?
B3 B8 B9 B10 64.51(14) . . . . ?
B3 B8 B9 B12 100.90(12) . . . . ?
B3 B8 B12 B7 38.28(11) . . . . ?
B3 B8 B12 B9 -100.49(12) . . . . ?
B3 B8 B12 B10 -64.19(14) . . . . ?
B3 B8 B12 B11 0.11(16) . . . . ?
B4 B1 B2 O1 -148.08(11) . . . . ?
B4 B1 B2 B3 -37.27(11) . . . . ?
B4 B1 B2 B6 103.31(12) . . . . ?
B4 B1 B2 B7 -0.51(15) . . . . ?
B4 B1 B2 B11 66.38(14) . . . . ?
B4 B1 B3 B2 139.41(12) . . . . ?
B4 B1 B3 B7 104.39(12) . . . . ?
B4 B1 B3 B8 40.26(11) . . . . ?
B4 B1 B5 B6 -139.99(12) . . . . ?
B4 B1 B5 B9 -39.93(10) . . . . ?
B4 B1 B5 B10 -101.92(12) . . . . ?
B4 B1 B6 B2 -102.24(13) . . . . ?
B4 B1 B6 B5 37.25(11) . . . . ?
B4 B1 B6 B10 -2.89(15) . . . . ?
B4 B1 B6 B11 -67.20(14) . . . . ?
B4 B3 B7 B2 97.40(12) . . . . ?
B4 B3 B7 B8 -37.72(11) . . . . ?
B4 B3 B7 B11 62.03(14) . . . . ?
B4 B3 B7 B12 -0.30(15) . . . . ?
B4 B3 B8 B7 139.27(11) . . . . ?
B4 B3 B8 B9 37.60(11) . . . . ?
B4 B3 B8 B12 101.32(12) . . . . ?
B4 B5 B6 B1 -35.56(11) . . . . ?
B4 B5 B6 B2 -0.54(15) . . . . ?
B4 B5 B6 B10 99.95(12) . . . . ?
B4 B5 B6 B11 61.79(14) . . . . ?
B4 B5 B9 B8 -37.82(11) . . . . ?
B4 B5 B9 B10 -138.56(12) . . . . ?
B4 B5 B9 B12 -101.38(12) . . . . ?
B4 B5 B10 B6 -100.81(12) . . . . ?
B4 B5 B10 B9 36.86(11) . . . . ?
B4 B5 B10 B11 -63.45(14) . . . . ?
B4 B5 B10 B12 -0.29(14) . . . . ?
B4 B8 B9 B5 37.79(11) . . . . ?
B4 B8 B9 B10 102.40(12) . . . . ?
B4 B8 B9 B12 138.79(11) . . . . ?
B4 B8 B12 B7 102.00(12) . . . . ?
B4 B8 B12 B9 -36.76(10) . . . . ?
B4 B8 B12 B10 -0.46(15) . . . . ?
B4 B8 B12 B11 63.83(14) . . . . ?
B4 B9 B10 B5 -37.72(11) . . . . ?
B4 B9 B10 B6 0.16(16) . . . . ?
B4 B9 B10 B11 63.96(15) . . . . ?
B4 B9 B10 B12 100.92(13) . . . . ?
B4 B9 B12 B7 0.04(15) . . . . ?
B4 B9 B12 B8 37.38(11) . . . . ?
B4 B9 B12 B10 -102.05(12) . . . . ?
B4 B9 B12 B11 -64.60(14) . . . . ?
B5 B1 B2 O1 145.78(11) . . . . ?
B5 B1 B2 B3 -103.42(12) . . . . ?
B5 B1 B2 B6 37.16(11) . . . . ?
B5 B1 B2 B7 -66.66(14) . . . . ?
B5 B1 B2 B11 0.23(15) . . . . ?
B5 B1 B3 B2 102.17(12) . . . . ?
B5 B1 B3 B4 -37.24(11) . . . . ?
B5 B1 B3 B7 67.15(14) . . . . ?
B5 B1 B3 B8 3.02(15) . . . . ?
B5 B1 B4 B3 140.03(12) . . . . ?
B5 B1 B4 B8 101.72(12) . . . . ?
B5 B1 B4 B9 39.82(11) . . . . ?
B5 B1 B6 B2 -139.49(12) . . . . ?
B5 B1 B6 B10 -40.14(11) . . . . ?
B5 B1 B6 B11 -104.44(12) . . . . ?
B5 B4 B8 B3 100.77(12) . . . . ?
B5 B4 B8 B7 63.79(14) . . . . ?
B5 B4 B8 B9 -36.83(10) . . . . ?
B5 B4 B8 B12 0.28(14) . . . . ?
B5 B4 B9 B8 138.47(12) . . . . ?
B5 B4 B9 B10 37.75(11) . . . . ?
B5 B4 B9 B12 101.57(12) . . . . ?
B5 B6 B10 B9 -37.54(11) . . . . ?
B5 B6 B10 B11 -138.67(12) . . . . ?
B5 B6 B10 B12 -101.17(12) . . . . ?
B5 B6 B11 B2 -97.40(12) . . . . ?
B5 B6 B11 B7 -61.89(14) . . . . ?
B5 B6 B11 B10 38.26(11) . . . . ?
B5 B6 B11 B12 0.92(15) . . . . ?
B5 B9 B10 B6 37.87(11) . . . . ?
B5 B9 B10 B11 101.68(12) . . . . ?
B5 B9 B10 B12 138.64(11) . . . . ?
B5 B9 B12 B7 64.55(14) . . . . ?
B5 B9 B12 B8 101.89(12) . . . . ?
B5 B9 B12 B10 -37.54(11) . . . . ?
B5 B9 B12 B11 -0.09(15) . . . . ?
B5 B10 B11 B2 1.63(15) . . . . ?
B5 B10 B11 B6 -37.32(11) . . . . ?
B5 B10 B11 B7 63.72(14) . . . . ?
B5 B10 B11 B12 100.43(12) . . . . ?
B5 B10 B12 B7 -64.00(14) . . . . ?
B5 B10 B12 B8 0.47(15) . . . . ?
B5 B10 B12 B9 36.84(10) . . . . ?
B5 B10 B12 B11 -101.63(12) . . . . ?
B6 B1 B2 O1 108.61(11) . . . . ?
B6 B1 B2 B3 -140.58(11) . . . . ?
B6 B1 B2 B7 -103.82(12) . . . . ?
B6 B1 B2 B11 -36.93(11) . . . . ?
B6 B1 B3 B2 36.55(11) . . . . ?
B6 B1 B3 B4 -102.87(12) . . . . ?
B6 B1 B3 B7 1.53(15) . . . . ?
B6 B1 B3 B8 -62.61(14) . . . . ?
B6 B1 B4 B3 103.12(12) . . . . ?
B6 B1 B4 B5 -36.91(11) . . . . ?
B6 B1 B4 B8 64.81(14) . . . . ?
B6 B1 B4 B9 2.91(15) . . . . ?
B6 B1 B5 B4 139.99(12) . . . . ?
B6 B1 B5 B9 100.06(12) . . . . ?
B6 B1 B5 B10 38.07(10) . . . . ?
B6 B2 B3 B1 -36.47(11) . . . . ?
B6 B2 B3 B4 -0.74(15) . . . . ?
B6 B2 B3 B7 103.72(12) . . . . ?
B6 B2 B3 B8 63.61(14) . . . . ?
B6 B2 B7 B3 -102.67(12) . . . . ?
B6 B2 B7 B8 -64.21(14) . . . . ?
B6 B2 B7 B11 37.04(11) . . . . ?
B6 B2 B7 B12 -2.39(14) . . . . ?
B6 B2 B11 B7 -140.14(11) . . . . ?
B6 B2 B11 B10 -38.10(10) . . . . ?
B6 B2 B11 B12 -100.46(12) . . . . ?
B6 B5 B9 B4 102.02(12) . . . . ?
B6 B5 B9 B8 64.20(14) . . . . ?
B6 B5 B9 B10 -36.54(10) . . . . ?
B6 B5 B9 B12 0.64(15) . . . . ?
B6 B5 B10 B9 137.67(12) . . . . ?
B6 B5 B10 B11 37.36(11) . . . . ?
B6 B5 B10 B12 100.51(12) . . . . ?
B6 B10 B11 B2 38.94(10) . . . . ?
B6 B10 B11 B7 101.04(12) . . . . ?
B6 B10 B11 B12 137.74(12) . . . . ?
B6 B10 B12 B7 -0.25(15) . . . . ?
B6 B10 B12 B8 64.22(14) . . . . ?
B6 B10 B12 B9 100.59(12) . . . . ?
B6 B10 B12 B11 -37.88(11) . . . . ?
B6 B11 B12 B7 -102.18(12) . . . . ?
B6 B11 B12 B8 -64.14(14) . . . . ?
B6 B11 B12 B9 -0.50(14) . . . . ?
B6 B11 B12 B10 36.62(10) . . . . ?
B7 B2 B3 B1 -140.20(12) . . . . ?
B7 B2 B3 B4 -104.46(12) . . . . ?
B7 B2 B3 B8 -40.11(11) . . . . ?
B7 B2 B6 B1 102.44(12) . . . . ?
B7 B2 B6 B5 66.78(14) . . . . ?
B7 B2 B6 B10 2.30(15) . . . . ?
B7 B2 B6 B11 -37.51(11) . . . . ?
B7 B2 B11 B6 140.14(11) . . . . ?
B7 B2 B11 B10 102.04(12) . . . . ?
B7 B2 B11 B12 39.68(11) . . . . ?
B7 B3 B4 B1 -97.70(12) . . . . ?
B7 B3 B4 B5 -62.26(14) . . . . ?
B7 B3 B4 B8 37.58(11) . . . . ?
B7 B3 B4 B9 0.32(15) . . . . ?
B7 B3 B8 B4 -139.27(11) . . . . ?
B7 B3 B8 B9 -101.67(12) . . . . ?
B7 B3 B8 B12 -37.94(11) . . . . ?
B7 B8 B9 B4 -101.89(12) . . . . ?
B7 B8 B9 B5 -64.10(14) . . . . ?
B7 B8 B9 B10 0.51(15) . . . . ?
B7 B8 B9 B12 36.90(10) . . . . ?
B7 B8 B12 B9 -138.76(12) . . . . ?
B7 B8 B12 B10 -102.46(12) . . . . ?
B7 B8 B12 B11 -38.17(11) . . . . ?
B7 B11 B12 B8 38.04(11) . . . . ?
B7 B11 B12 B9 101.68(12) . . . . ?
B7 B11 B12 B10 138.80(12) . . . . ?
B8 B3 B4 B1 -135.28(12) . . . . ?
B8 B3 B4 B5 -99.84(12) . . . . ?
B8 B3 B4 B9 -37.26(11) . . . . ?
B8 B3 B7 B2 135.12(12) . . . . ?
B8 B3 B7 B11 99.74(12) . . . . ?
B8 B3 B7 B12 37.42(11) . . . . ?
B8 B4 B5 B1 -97.27(12) . . . . ?
B8 B4 B5 B6 -61.47(14) . . . . ?
B8 B4 B5 B9 36.84(10) . . . . ?
B8 B4 B5 B10 0.01(14) . . . . ?
B8 B4 B9 B5 -138.47(12) . . . . ?
B8 B4 B9 B10 -100.72(13) . . . . ?
B8 B4 B9 B12 -36.91(11) . . . . ?
B8 B7 B11 B2 97.34(12) . . . . ?
B8 B7 B11 B6 61.47(13) . . . . ?
B8 B7 B11 B10 -0.26(14) . . . . ?
B8 B7 B11 B12 -37.08(11) . . . . ?
B8 B7 B12 B9 37.03(11) . . . . ?
B8 B7 B12 B10 100.64(12) . . . . ?
B8 B7 B12 B11 138.09(12) . . . . ?
B8 B9 B10 B5 -102.35(12) . . . . ?
B8 B9 B10 B6 -64.48(15) . . . . ?
B8 B9 B10 B11 -0.67(15) . . . . ?
B8 B9 B10 B12 36.28(11) . . . . ?
B8 B9 B12 B7 -37.34(11) . . . . ?
B8 B9 B12 B10 -139.42(12) . . . . ?
B8 B9 B12 B11 -101.98(12) . . . . ?
B9 B4 B5 B1 -134.11(12) . . . . ?
B9 B4 B5 B6 -98.32(12) . . . . ?
B9 B4 B5 B10 -36.83(11) . . . . ?
B9 B4 B8 B3 137.59(12) . . . . ?
B9 B4 B8 B7 100.61(12) . . . . ?
B9 B4 B8 B12 37.11(10) . . . . ?
B9 B5 B6 B1 -98.31(12) . . . . ?
B9 B5 B6 B2 -63.30(14) . . . . ?
B9 B5 B6 B10 37.20(11) . . . . ?
B9 B5 B6 B11 -0.97(15) . . . . ?
B9 B5 B10 B6 -137.67(12) . . . . ?
B9 B5 B10 B11 -100.32(12) . . . . ?
B9 B5 B10 B12 -37.16(11) . . . . ?
B9 B8 B12 B7 138.76(12) . . . . ?
B9 B8 B12 B10 36.30(11) . . . . ?
B9 B8 B12 B11 100.59(13) . . . . ?
B9 B10 B11 B2 -61.52(14) . . . . ?
B9 B10 B11 B6 -100.46(12) . . . . ?
B9 B10 B11 B7 0.58(15) . . . . ?
B9 B10 B11 B12 37.28(11) . . . . ?
B9 B10 B12 B7 -100.84(12) . . . . ?
B9 B10 B12 B8 -36.37(11) . . . . ?
B9 B10 B12 B11 -138.47(12) . . . . ?
B10 B5 B6 B1 -135.51(12) . . . . ?
B10 B5 B6 B2 -100.50(12) . . . . ?
B10 B5 B6 B11 -38.17(11) . . . . ?
B10 B5 B9 B4 138.56(12) . . . . ?
B10 B5 B9 B8 100.74(12) . . . . ?
B10 B5 B9 B12 37.18(11) . . . . ?
B10 B6 B11 B2 -135.66(12) . . . . ?
B10 B6 B11 B7 -100.15(12) . . . . ?
B10 B6 B11 B12 -37.34(11) . . . . ?
B10 B9 B12 B7 102.09(12) . . . . ?
B10 B9 B12 B8 139.42(12) . . . . ?
B10 B9 B12 B11 37.45(11) . . . . ?
B10 B11 B12 B7 -138.80(12) . . . . ?
B10 B11 B12 B8 -100.76(13) . . . . ?
B10 B11 B12 B9 -37.11(11) . . . . ?
B11 B2 B3 B1 -102.35(13) . . . . ?
B11 B2 B3 B4 -66.62(14) . . . . ?
B11 B2 B3 B7 37.84(11) . . . . ?
B11 B2 B3 B8 -2.27(15) . . . . ?
B11 B2 B6 B1 139.94(12) . . . . ?
B11 B2 B6 B5 104.28(12) . . . . ?
B11 B2 B6 B10 39.80(11) . . . . ?
B11 B2 B7 B3 -139.71(12) . . . . ?
B11 B2 B7 B8 -101.25(12) . . . . ?
B11 B2 B7 B12 -39.43(10) . . . . ?
B11 B6 B10 B5 138.67(12) . . . . ?
B11 B6 B10 B9 101.13(13) . . . . ?
B11 B6 B10 B12 37.50(11) . . . . ?
B11 B7 B8 B3 -100.35(12) . . . . ?
B11 B7 B8 B4 -63.49(13) . . . . ?
B11 B7 B8 B9 -0.16(14) . . . . ?
B11 B7 B8 B12 37.01(11) . . . . ?
B11 B7 B12 B8 -138.09(12) . . . . ?
B11 B7 B12 B9 -101.06(13) . . . . ?
B11 B7 B12 B10 -37.45(11) . . . . ?
B11 B10 B12 B7 37.63(11) . . . . ?
B11 B10 B12 B8 102.10(12) . . . . ?
B11 B10 B12 B9 138.47(12) . . . . ?
B12 B7 B8 B3 -137.36(12) . . . . ?
B12 B7 B8 B4 -100.50(12) . . . . ?
B12 B7 B8 B9 -37.16(11) . . . . ?
B12 B7 B11 B2 134.42(12) . . . . ?
B12 B7 B11 B6 98.55(12) . . . . ?
B12 B7 B11 B10 36.82(11) . . . . ?
B12 B8 B9 B4 -138.79(11) . . . . ?
B12 B8 B9 B5 -101.01(12) . . . . ?
B12 B8 B9 B10 -36.39(11) . . . . ?
B12 B9 B10 B5 -138.64(12) . . . . ?
B12 B9 B10 B6 -100.76(12) . . . . ?
B12 B9 B10 B11 -36.96(11) . . . . ?
B12 B10 B11 B2 -98.80(12) . . . . ?
B12 B10 B11 B6 -137.74(12) . . . . ?
B12 B10 B11 B7 -36.70(10) . . . . ?
N1 C8 C9 C10 -161.56(12) . . . . ?
N1 C12 C13 C14 173.60(12) . . . . ?
N1 C16 C17 C18 -167.20(12) . . . . ?
N1 C20 C21 C22 174.56(11) . . . . ?
C8 N1 C12 C13 39.80(16) . . . . ?
C8 N1 C16 C17 -171.99(12) . . . . ?
C8 N1 C20 C21 60.63(15) . . . . ?
C8 C9 C10 C11 -170.74(13) . . . . ?
C12 N1 C8 C9 62.27(15) . . . . ?
C12 N1 C16 C17 66.83(14) . . . . ?
C12 N1 C20 C21 -178.03(11) . . . . ?
C12 C13 C14 C15 166.01(14) . . . . ?
C16 N1 C8 C9 -56.81(15) . . . . ?
C16 N1 C12 C13 159.52(12) . . . . ?
C16 N1 C20 C21 -59.39(15) . . . . ?
C16 C17 C18 C19 -175.58(13) . . . . ?
C20 N1 C8 C9 -178.12(12) . . . . ?
C20 N1 C12 C13 -79.86(14) . . . . ?
C20 N1 C16 C17 -52.19(15) . . . . ?
C20 C21 C22 C23 174.12(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2330179'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_3                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.97 eA-3
RESPONSE: Large Reported Max. (Positive) Residual Density is associated with strong disordering of the cation and anion
;
# Added during the CSD deposition process: Tuesday 19 March 2024 12:58 PM
# end Validation Reply Form

_audit_creation_date             2024-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H35 N, C4 H17 B12 O2'
_chemical_formula_sum            'C20 H52 B12 N O2'
_chemical_formula_weight         468.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3412(9)
_cell_length_b                   21.8620(17)
_cell_length_c                   14.5823(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.341(4)
_cell_angle_gamma                90
_cell_volume                     2965.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5199
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.848
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8457.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23942
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.684
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3665
_reflns_number_total             5196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1037
_refine_ls_restrained_S_all      1.024
_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)+(0.1309P)²+4.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2904
_refine_special_details          
'The high value of R1 is associated with strong disordering of the cation and anion'
_olex2_refinement_description    
;
1. Restrained distances
 B3A-B4A = B3A-B2A = B3A-B1A = B3A-B8A = B3A-B7A
 1.8 with sigma of 0.02
 B9A-B8A = B9A-B12A = B9A-B10A = B9A-B5A = B9A-B4A
 1.8 with sigma of 0.02
 B11A-B7A = B11A-B12A = B11A-B10A = B11A-B6A = B11A-B2A
 1.8 with sigma of 0.02
 B3B-B1B = B3B-B11B = B3B-B2B = B3B-B4B = B3B-B7B
 1.8 with sigma of 0.02
 B10B-B11B = B10B-B2B = B10B-B12B = B10B-B9B = B10B-B6B
 1.8 with sigma of 0.02
 B5B-B1B = B5B-B8B = B5B-B9B = B5B-B4B = B5B-B6B
 1.8 with sigma of 0.02
 B12B-B8B = B12B-B9B = B12B-B10B = B12B-B11B = B12B-B7B
 1.8 with sigma of 0.02
 B4C-B5C = B4C-B1C = B4C-B3C = B4C-B9C = B4C-B8C
 1.8 with sigma of 0.02
 B7C-B11C = B7C-B12C = B7C-B2C = B7C-B3C = B7C-B8C
 1.8 with sigma of 0.02
 B12C-B11C = B12C-B10C = B12C-B9C = B12C-B8C = B12C-B7C
 1.8 with sigma of 0.02
 B10C-B11C = B10C-B12C = B10C-B5C = B10C-B6C = B10C-B9C
 1.8 with sigma of 0.02
 B6C-B11C = B6C-B10C = B6C-B5C = B6C-B2C = B6C-B1C
 1.8 with sigma of 0.02
 B1C-B3C
 1.8 with sigma of 0.02
 B6C-B2C
 1.8 with sigma of 0.02
 B7C-B2C
 1.8 with sigma of 0.02
 O1C-B1C
 1.51 with sigma of 0.02
 O2C-B2C
 1.51 with sigma of 0.02
 C1C-O1C
 1.29 with sigma of 0.01
 O2C-C1C
 1.29 with sigma of 0.01
 O1A-C1A
 1.29 with sigma of 0.01
 O2A-C1A
 1.29 with sigma of 0.01
 C1C-C2C
 1.52 with sigma of 0.02
 C1A-C2A
 1.52 with sigma of 0.02
 C3A-C2A
 1.52 with sigma of 0.02
 C1A-C3A
 2.57 with sigma of 0.02
 C3B-C2B
 1.52 with sigma of 0.02
 C2B-C4B
 2.57 with sigma of 0.02
 C2B-C3B
 1.52 with sigma of 0.01
 C3B-C4B
 1.52 with sigma of 0.01
 C2A-C1A
 1.52 with sigma of 0.01
 C2A-C3A
 1.52 with sigma of 0.01
 C4A-C3A
 1.52 with sigma of 0.01
 C4A-C2A
 2.57 with sigma of 0.02
 C3C-C2C
 1.52 with sigma of 0.01
 C1C-C3C
 2.57 with sigma of 0.02
 C4C-C3C
 1.52 with sigma of 0.01
 C4C-C2C
 2.57 with sigma of 0.02
 C12B-C11B = C12B-C11A
 1.52 with sigma of 0.01
 C10-C11B
 1.52 with sigma of 0.01
 C11B-C12B
 1.52 with sigma of 0.01
 C11A-C12A
 1.52 with sigma of 0.01
 O1B-B1B \\sim O1B-B4C
 with sigma of 0.02
 O2B-B2B \\sim O2B-B1C
 with sigma of 0.02
 B11B-O2C \\sim B2C-O2C
 with sigma of 0.02
 B2B-O1C \\sim B1C-O1C
 with sigma of 0.02
 O1B-B6B \\sim O1B-B5C
 with sigma of 0.04
 O1B-B2B \\sim O1B-B1C
 with sigma of 0.04
 O1B-B3B \\sim O1B-B3C
 with sigma of 0.04
 O1B-B5B \\sim O1B-B9C
 with sigma of 0.04
 O1B-B4B \\sim O1B-B8C
 with sigma of 0.04
 B12B-B8B \\sim B11C-B12C
 with sigma of 0.04
 B12B-B9B \\sim B11C-B10C
 with sigma of 0.04
 B12B-B6B \\sim B11C-B5C
 with sigma of 0.04
 B12B-B10B \\sim B11C-B6C
 with sigma of 0.04
 B12B-B11B \\sim B11C-B2C
 with sigma of 0.04
 B12B-B2B \\sim B11C-B1C
 with sigma of 0.04
 B12B-B3B \\sim B11C-B3C
 with sigma of 0.04
 B12B-O2C \\sim B11C-O2C
 with sigma of 0.04
 B12B-B5B \\sim B11C-B9C
 with sigma of 0.04
 B12B-B4B \\sim B11C-B8C
 with sigma of 0.04
 B12B-B7B \\sim B11C-B7C
 with sigma of 0.04
 B8B-B9B \\sim B12C-B10C
 with sigma of 0.04
 B8B-B6B \\sim B12C-B5C
 with sigma of 0.04
 B8B-B1B \\sim B12C-B4C
 with sigma of 0.04
 B8B-B10B \\sim B12C-B6C
 with sigma of 0.04
 B8B-B11B \\sim B12C-B2C
 with sigma of 0.04
 B8B-B3B \\sim B12C-B3C
 with sigma of 0.04
 B8B-B5B \\sim B12C-B9C
 with sigma of 0.04
 B8B-B4B \\sim B12C-B8C
 with sigma of 0.04
 B8B-B7B \\sim B12C-B7C
 with sigma of 0.04
 B9B-B6B \\sim B10C-B5C
 with sigma of 0.04
 B9B-B1B \\sim B10C-B4C
 with sigma of 0.04
 B9B-B10B \\sim B10C-B6C
 with sigma of 0.04
 B9B-B11B \\sim B10C-B2C
 with sigma of 0.04
 B9B-B2B \\sim B10C-B1C
 with sigma of 0.04
 B9B-B5B \\sim B10C-B9C
 with sigma of 0.04
 B9B-B4B \\sim B10C-B8C
 with sigma of 0.04
 B9B-B7B \\sim B10C-B7C
 with sigma of 0.04
 B6B-B1B \\sim B5C-B4C
 with sigma of 0.04
 B6B-O2B \\sim B5C-O2B
 with sigma of 0.04
 B6B-B10B \\sim B5C-B6C
 with sigma of 0.04
 B6B-B11B \\sim B5C-B2C
 with sigma of 0.04
 B6B-B2B \\sim B5C-B1C
 with sigma of 0.04
 B6B-B3B \\sim B5C-B3C
 with sigma of 0.04
 B6B-O1C \\sim B5C-O1C
 with sigma of 0.04
 B6B-B5B \\sim B5C-B9C
 with sigma of 0.04
 B6B-B4B \\sim B5C-B8C
 with sigma of 0.04
 B1B-O2B \\sim B4C-O2B
 with sigma of 0.04
 B1B-B10B \\sim B4C-B6C
 with sigma of 0.04
 B1B-B11B \\sim B4C-B2C
 with sigma of 0.04
 B1B-B2B \\sim B4C-B1C
 with sigma of 0.04
 B1B-B3B \\sim B4C-B3C
 with sigma of 0.04
 B1B-O1C \\sim B4C-O1C
 with sigma of 0.04
 B1B-B5B \\sim B4C-B9C
 with sigma of 0.04
 B1B-B4B \\sim B4C-B8C
 with sigma of 0.04
 B1B-B7B \\sim B4C-B7C
 with sigma of 0.04
 O2B-B10B \\sim O2B-B6C
 with sigma of 0.04
 O2B-B11B \\sim O2B-B2C
 with sigma of 0.04
 O2B-B3B \\sim O2B-B3C
 with sigma of 0.04
 B10B-B11B \\sim B6C-B2C
 with sigma of 0.04
 B10B-B2B \\sim B6C-B1C
 with sigma of 0.04
 B10B-B3B \\sim B6C-B3C
 with sigma of 0.04
 B10B-O2C \\sim B6C-O2C
 with sigma of 0.04
 B10B-O1C \\sim B6C-O1C
 with sigma of 0.04
 B10B-B5B \\sim B6C-B9C
 with sigma of 0.04
 B10B-B7B \\sim B6C-B7C
 with sigma of 0.04
 B11B-B2B \\sim B2C-B1C
 with sigma of 0.04
 B11B-B3B \\sim B2C-B3C
 with sigma of 0.04
 B11B-O1C \\sim B2C-O1C
 with sigma of 0.04
 B11B-B4B \\sim B2C-B8C
 with sigma of 0.04
 B11B-B7B \\sim B2C-B7C
 with sigma of 0.04
 B2B-B3B \\sim B1C-B3C
 with sigma of 0.04
 B2B-O2C \\sim B1C-O2C
 with sigma of 0.04
 B2B-B5B \\sim B1C-B9C
 with sigma of 0.04
 B2B-B4B \\sim B1C-B8C
 with sigma of 0.04
 B2B-B7B \\sim B1C-B7C
 with sigma of 0.04
 B3B-O2C \\sim B3C-O2C
 with sigma of 0.04
 B3B-O1C \\sim B3C-O1C
 with sigma of 0.04
 B3B-B5B \\sim B3C-B9C
 with sigma of 0.04
 B3B-B4B \\sim B3C-B8C
 with sigma of 0.04
 B3B-B7B \\sim B3C-B7C
 with sigma of 0.04
 O2C-B7B \\sim O2C-B7C
 with sigma of 0.04
 B5B-B4B \\sim B9C-B8C
 with sigma of 0.04
 B5B-B7B \\sim B9C-B7C
 with sigma of 0.04
 B4B-B7B \\sim B8C-B7C
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(B12B) = Uanis(B8B) = Uanis(B9B) = Uanis(B6B) = Uanis(B1B) = Uanis(B10B) =
Uanis(B11B) = Uanis(B3B) = Uanis(B5B) = Uanis(B4B) = Uanis(B7B) = Uanis(B2B)
Uanis(B9A) = Uanis(B8A) = Uanis(B7A) = Uanis(B11A) = Uanis(B12A) = Uanis(B10A)
= Uanis(B5A) = Uanis(B4A) = Uanis(B6A) = Uanis(B2A) = Uanis(B1A) = Uanis(B3A)
Uanis(B11C) = Uanis(B12C) = Uanis(B10C) = Uanis(B5C) = Uanis(B4C) = Uanis(B6C)
= Uanis(B2C) = Uanis(B1C) = Uanis(B3C) = Uanis(B9C) = Uanis(B8C) = Uanis(B7C)
Uanis(B9A) = Uanis(B5B) = Uanis(B9C)
Uanis(O2C) = Uanis(O2A) = Uanis(O1C) = Uanis(O1A) = Uanis(O2B) = Uanis(O1B)
Uanis(C1C) = Uanis(C1A)
Uanis(C2C) = Uanis(C2A)
Uanis(C3A) = Uanis(C4A)
Uanis(C3C) = Uanis(C4C)
Uanis(C3C) = Uanis(C3A)
Uanis(C3A) = Uanis(C2A)
Uanis(C2A) = Uanis(C1A)
Uanis(C4B) = Uanis(C3B)
Uanis(C12B) = Uanis(C12A)
Uanis(C11A) = Uanis(C11B)
3. Others
 Fixed Sof: H10B(0.55) H10C(0.55) H00C(0.45) H00D(0.45) C11B(0.55) H11D(0.55)
 H11E(0.55) C12B(0.55) H12D(0.55) H12E(0.55) H12F(0.55) H00I(0.5) H00J(0.5)
 C14B(0.4) H14D(0.4) H14E(0.4) C15B(0.4) H15C(0.4) H15D(0.4) C16B(0.4)
 H16A(0.4) H16B(0.4) H16C(0.4) C17B(0.5) H17C(0.5) H17D(0.5) C18B(0.5)
 H18D(0.5) H18E(0.5) C19B(0.5) H19A(0.5) H19B(0.5) C20B(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) O1B(0.55) O2B(0.55) C1B(0.55) C2B(0.55) H2BA(0.55)
 H2BB(0.55) C3B(0.55) H3BA(0.55) H3BB(0.55) C4B(0.55) H4BA(0.55) H4BB(0.55)
 H4BC(0.55) B1B(0.55) B2B(0.55) B3B(0.55) H3B(0.55) B4B(0.55) H4BD(0.55)
 B5B(0.55) H5BA(0.55) B6B(0.55) H6BA(0.55) B7B(0.55) H7BA(0.55) B8B(0.55)
 H8BA(0.55) B9B(0.55) H9BA(0.55) B10B(0.55) H10D(0.55) B11B(0.55) H11F(0.55)
 B12B(0.55) H12G(0.55) O1A(0.35) O2A(0.35) O1C(0.1) O2C(0.1) C4A(0.35)
 H14A(0.35) H14B(0.35) H14C(0.35) C14A(0.6) H00R(0.6) H00S(0.6) C16A(0.6)
 H00X(0.6) H00Y(0.6) HD(0.6) C18A(0.5) H2A(0.5) H2B(0.5) C3C(0.1) H17A(0.1)
 H17B(0.1) C11A(0.45) H15A(0.45) H15B(0.45) C4C(0.1) H25A(0.1) H25B(0.1)
 H25C(0.1) C1A(0.35) C12A(0.45) H18A(0.45) H18B(0.45) H18C(0.45) C1C(0.1)
 C15A(0.6) H00T(0.6) H00U(0.6) C2A(0.35) H11B(0.35) H11C(0.35) C17A(0.5)
 H4A(0.5) H4B(0.5) C2C(0.1) H12A(0.1) H12B(0.1) C19A(0.5) H1A(0.5) H1B(0.5)
 C3A(0.35) H13A(0.35) H13B(0.35) C20A(0.5) H00Z(0.5) HE(0.5) HF(0.5) B1A(0.35)
 B9A(0.35) H9AA(0.35) B7A(0.35) H7AB(0.35) B1C(0.1) B11A(0.35) H11A(0.35)
 B2A(0.35) B8A(0.35) H8AA(0.35) B2C(0.1) B10A(0.35) H10A(0.35) B3A(0.35)
 H3A(0.35) B12A(0.35) H12C(0.35) B3C(0.1) H9CA(0.1) B7C(0.1) H10(0.1) B4A(0.35)
 H4AA(0.35) B8C(0.1) H9(0.1) B4C(0.1) H0AA(0.1) B9C(0.1) H8(0.1) B5A(0.35)
 H5AA(0.35) B10C(0.1) H4C(0.1) B5C(0.1) H5C(0.1) B11C(0.1) H2C(0.1) B6A(0.35)
 H6AB(0.35) B6C(0.1) H8C(0.1) B12C(0.1) H3C(0.1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10B,H10C), C10(H00C,
 H00D), C11B(H11D,H11E), C13(H00I,H00J), C14B(H14D,H14E), C15B(H15C,H15D),
 C17B(H17C,H17D), C18B(H18D,H18E), C19B(H19A,H19B), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C14A(H00R,H00S), C18A(H2A,H2B), C3C(H17A,H17B), C11A(H15A,H15B),
 C15A(H00T,H00U), C2A(H11B,H11C), C17A(H4A,H4B), C2C(H12A,H12B), C19A(H1A,H1B),
 C3A(H13A,H13B)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8D), C12B(H12D,H12E,H12F), C16B(H16A,H16B,H16C), C20B(H20A,H20B,
 H20C), C4B(H4BA,H4BB,H4BC), C4A(H14A,H14B,H14C), C16A(H00X,H00Y,HD), C4C(H25A,
 H25B,H25C), C12A(H18A,H18B,H18C), C20A(H00Z,HE,HF)
4.c Boron cage BH refined with riding coordinates:
 B3B(H3B), B4B(H4BD), B5B(H5BA), B6B(H6BA), B7B(H7BA), B8B(H8BA), B9B(H9BA),
 B10B(H10D), B11B(H11F), B12B(H12G), B9A(H9AA), B7A(H7AB), B11A(H11A),
 B8A(H8AA), B10A(H10A), B3A(H3A), B12A(H12C), B3C(H9CA), B7C(H10), B4A(H4AA),
 B8C(H9), B4C(H0AA), B9C(H8), B5A(H5AA), B10C(H4C), B5C(H5C), B11C(H2C),
 B6A(H6AB), B6C(H8C), B12C(H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N1 N 0.2585(3) 0.66401(12) 0.5048(2) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.4179(4) 0.67217(16) 0.5000(2) 0.0454(8) Uani 1 1 d . . . . .
H5A H 0.436665 0.672907 0.434304 0.055 Uiso 1 1 calc R U . . .
H5B H 0.467410 0.635789 0.528216 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4855(4) 0.72844(16) 0.5458(3) 0.0515(9) Uani 1 1 d . . . . .
H6A H 0.455649 0.764868 0.508515 0.062 Uiso 1 1 calc R U . . .
H6B H 0.449689 0.733435 0.607188 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6445(4) 0.7252(2) 0.5569(4) 0.0804(15) Uani 1 1 d . . . . .
H7A H 0.673136 0.688272 0.593399 0.096 Uiso 1 1 calc R U . . .
H7B H 0.679118 0.720010 0.495235 0.096 Uiso 1 1 calc R U . . .
C8 C 0.7178(5) 0.7786(2) 0.6017(4) 0.0893(17) Uani 1 1 d . . . . .
H8A H 0.707928 0.813806 0.560013 0.134 Uiso 1 1 calc R U . . .
H8B H 0.819893 0.769226 0.616463 0.134 Uiso 1 1 calc R U . . .
H8D H 0.674100 0.788289 0.658569 0.134 Uiso 1 1 calc R U . . .
C9 C 0.2077(4) 0.61334(16) 0.4375(3) 0.0695(13) Uani 1 1 d . . . . .
H9A H 0.102362 0.609052 0.438334 0.083 Uiso 1 1 calc R U . . .
H9B H 0.226195 0.626588 0.374778 0.083 Uiso 1 1 calc R U . . .
C10 C 0.2749(3) 0.55113(14) 0.4546(2) 0.0439(8) Uani 1 1 d D . . . .
H10B H 0.228691 0.530119 0.504317 0.053 Uiso 0.55 1 calc R U P A 2
H10C H 0.378505 0.555773 0.474738 0.053 Uiso 0.55 1 calc R U P A 2
H00C H 0.375979 0.552236 0.439471 0.053 Uiso 0.45 1 calc R U P B 1
H00D H 0.274964 0.540689 0.520712 0.053 Uiso 0.45 1 calc R U P B 1
C11B C 0.2554(8) 0.5112(3) 0.3628(5) 0.0478(16) Uani 0.55 1 d D . P C 2
H11D H 0.151437 0.505677 0.344711 0.057 Uiso 0.55 1 calc R U P C 2
H11E H 0.296767 0.533829 0.312780 0.057 Uiso 0.55 1 calc R U P C 2
C12B C 0.3262(18) 0.4486(5) 0.3726(13) 0.057(4) Uani 0.55 1 d D . P C 2
H12D H 0.314772 0.427370 0.313166 0.086 Uiso 0.55 1 calc R U P C 2
H12E H 0.280621 0.424595 0.418610 0.086 Uiso 0.55 1 calc R U P C 2
H12F H 0.428727 0.453526 0.392236 0.086 Uiso 0.55 1 calc R U P C 2
C13 C 0.2363(4) 0.64781(17) 0.6030(3) 0.0577(10) Uani 1 1 d . . . . .
H00I H 0.262363 0.682550 0.644770 0.069 Uiso 0.5 1 calc R U P D 1
H00J H 0.294851 0.611795 0.623763 0.069 Uiso 0.5 1 calc R U P D 1
C14B C 0.1122(10) 0.6430(5) 0.6585(8) 0.057(3) Uani 0.4 1 d . . P E 2
H14D H 0.053102 0.608147 0.633600 0.068 Uiso 0.4 1 calc R U P E 2
H14E H 0.053536 0.680329 0.646382 0.068 Uiso 0.4 1 calc R U P E 2
C15B C 0.1335(12) 0.6348(6) 0.7641(8) 0.055(3) Uani 0.4 1 d . . P E 2
H15C H 0.184446 0.595687 0.778047 0.066 Uiso 0.4 1 calc R U P E 2
H15D H 0.195784 0.668179 0.790630 0.066 Uiso 0.4 1 calc R U P E 2
C16B C 0.0011(16) 0.6347(8) 0.8089(9) 0.096(4) Uani 0.4 1 d . . P E 2
H16A H -0.058908 0.600124 0.786095 0.144 Uiso 0.4 1 calc R U P E 2
H16B H -0.050818 0.673020 0.795167 0.144 Uiso 0.4 1 calc R U P E 2
H16C H 0.023705 0.630785 0.875606 0.144 Uiso 0.4 1 calc R U P E 2
C17B C 0.1954(12) 0.7202(6) 0.4621(9) 0.042(3) Uani 0.5 1 d . . P F 2
H17C H 0.223644 0.754061 0.505168 0.051 Uiso 0.5 1 calc R U P F 2
H17D H 0.089832 0.715895 0.461532 0.051 Uiso 0.5 1 calc R U P F 2
C18B C 0.2237(9) 0.7424(3) 0.3673(5) 0.0420(16) Uani 0.5 1 d . . P F 2
H18D H 0.167283 0.717428 0.320177 0.050 Uiso 0.5 1 calc R U P F 2
H18E H 0.326837 0.736968 0.358800 0.050 Uiso 0.5 1 calc R U P F 2
C19B C 0.1830(9) 0.8101(3) 0.3534(5) 0.0539(19) Uani 0.5 1 d . . P F 2
H19A H 0.241140 0.834770 0.400053 0.065 Uiso 0.5 1 calc R U P F 2
H19B H 0.208185 0.823192 0.291928 0.065 Uiso 0.5 1 calc R U P F 2
C20B C 0.0276(13) 0.8233(5) 0.3605(10) 0.069(3) Uani 0.5 1 d . . P F 2
H20A H -0.031020 0.798774 0.314954 0.103 Uiso 0.5 1 calc R U P F 2
H20B H 0.009000 0.866801 0.348821 0.103 Uiso 0.5 1 calc R U P F 2
H20C H 0.002923 0.812822 0.422485 0.103 Uiso 0.5 1 calc R U P F 2
O1B O -0.1695(4) 0.4968(2) 1.1325(3) 0.0565(8) Uani 0.55 1 d . . P G 2
O2B O -0.3873(5) 0.5255(2) 1.0780(3) 0.0565(8) Uani 0.55 1 d . . P G 2
C1B C -0.2771(7) 0.4910(4) 1.0749(6) 0.068(2) Uani 0.55 1 d . . P G 2
C2B C -0.2732(13) 0.4352(6) 1.0113(7) 0.073(3) Uani 0.55 1 d D . P G 2
H2BA H -0.233670 0.398996 1.045772 0.088 Uiso 0.55 1 calc R U P G 2
H2BB H -0.370749 0.425219 0.982652 0.088 Uiso 0.55 1 calc R U P G 2
C3B C -0.1749(15) 0.4547(7) 0.9383(12) 0.076(2) Uani 0.55 1 d D . P G 2
H3BA H -0.077121 0.462088 0.968621 0.091 Uiso 0.55 1 calc R U P G 2
H3BB H -0.168390 0.420834 0.893836 0.091 Uiso 0.55 1 calc R U P G 2
C4B C -0.2257(10) 0.5118(4) 0.8861(7) 0.076(2) Uani 0.55 1 d D . P G 2
H4BA H -0.185701 0.512631 0.826327 0.114 Uiso 0.55 1 calc R U P G 2
H4BB H -0.193383 0.548101 0.921745 0.114 Uiso 0.55 1 calc R U P G 2
H4BC H -0.330959 0.511744 0.876479 0.114 Uiso 0.55 1 calc R U P G 2
B1B B -0.1917(8) 0.5474(3) 1.2005(4) 0.0311(4) Uani 0.55 1 d D . P G 2
B2B B -0.3596(7) 0.5713(3) 1.1558(4) 0.0311(4) Uani 0.55 1 d D . P G 2
B3B B -0.3422(6) 0.5333(3) 1.2632(5) 0.0311(4) Uani 0.55 1 d D . P G 2
H3B H -0.384298 0.486227 1.274608 0.037 Uiso 0.55 1 calc R U P G 2
B4B B -0.1771(7) 0.5587(3) 1.3208(4) 0.0311(4) Uani 0.55 1 d D . P G 2
H4BD H -0.110063 0.528912 1.370307 0.037 Uiso 0.55 1 calc R U P G 2
B5B B -0.0952(11) 0.6120(5) 1.2462(8) 0.0311(4) Uani 0.55 1 d D . P G 2
H5BA H 0.024304 0.616539 1.246523 0.037 Uiso 0.55 1 calc R U P G 2
B6B B -0.2119(7) 0.6198(3) 1.1430(5) 0.0311(4) Uani 0.55 1 d D . P G 2
H6BA H -0.168801 0.629389 1.075268 0.037 Uiso 0.55 1 calc R U P G 2
B7B B -0.3464(8) 0.5899(3) 1.3466(4) 0.0311(4) Uani 0.55 1 d D . P G 2
H7BA H -0.392210 0.580416 1.413424 0.037 Uiso 0.55 1 calc R U P G 2
B8B B -0.1937(10) 0.6382(3) 1.3376(7) 0.0311(4) Uani 0.55 1 d D . P G 2
H8BA H -0.136908 0.660674 1.399723 0.037 Uiso 0.55 1 calc R U P G 2
B9B B -0.2150(8) 0.6765(5) 1.2292(7) 0.0311(4) Uani 0.55 1 d D . P G 2
H9BA H -0.173632 0.723909 1.219182 0.037 Uiso 0.55 1 calc R U P G 2
B10B B -0.3803(7) 0.6510(3) 1.1701(4) 0.0311(4) Uani 0.55 1 d D . P G 2
H10D H -0.447637 0.680819 1.120671 0.037 Uiso 0.55 1 calc R U P G 2
B11B B -0.4585(7) 0.5976(3) 1.2428(4) 0.0311(4) Uani 0.55 1 d D . P G 2
H11F H -0.578263 0.592859 1.239979 0.037 Uiso 0.55 1 calc R U P G 2
B12B B -0.3661(11) 0.6627(4) 1.2919(6) 0.0311(4) Uani 0.55 1 d D . P G 2
H12G H -0.423266 0.701119 1.323744 0.037 Uiso 0.55 1 calc R U P G 2
O1A O -0.4521(7) 0.5687(3) 1.0517(5) 0.0565(8) Uani 0.35 1 d D . P H 1
O2A O -0.5927(7) 0.5933(3) 1.1640(5) 0.0565(8) Uani 0.35 1 d D . P H 1
O1C O -0.4807(19) 0.5272(12) 1.1211(16) 0.0565(8) Uani 0.1 1 d D . P I 3
O2C O -0.596(2) 0.5620(12) 1.2304(15) 0.0565(8) Uani 0.1 1 d D . P I 3
C4A C -0.8219(13) 0.4747(6) 1.1084(10) 0.0491(17) Uani 0.35 1 d D . P H 1
H14A H -0.720591 0.465065 1.125942 0.074 Uiso 0.35 1 calc R U P H 1
H14B H -0.861061 0.445888 1.061081 0.074 Uiso 0.35 1 calc R U P H 1
H14C H -0.876146 0.471354 1.162620 0.074 Uiso 0.35 1 calc R U P H 1
C14A C 0.0675(7) 0.6327(3) 0.6003(6) 0.0576(18) Uani 0.6 1 d . . P E 1
H00R H 0.008690 0.669126 0.581935 0.069 Uiso 0.6 1 calc R U P E 1
H00S H 0.040504 0.598880 0.556997 0.069 Uiso 0.6 1 calc R U P E 1
C16A C 0.0701(10) 0.6637(4) 0.7685(6) 0.068(2) Uani 0.6 1 d . . P E 1
H00X H 0.171815 0.675444 0.775243 0.102 Uiso 0.6 1 calc R U P E 1
H00Y H 0.041933 0.649324 0.827898 0.102 Uiso 0.6 1 calc R U P E 1
HD H 0.011362 0.699118 0.748032 0.102 Uiso 0.6 1 calc R U P E 1
C18A C 0.1589(9) 0.7522(4) 0.4030(6) 0.0474(18) Uani 0.5 1 d . . P F 1
H2A H 0.127145 0.722618 0.353832 0.057 Uiso 0.5 1 calc R U P F 1
H2B H 0.258191 0.765083 0.394059 0.057 Uiso 0.5 1 calc R U P F 1
C3C C -0.789(3) 0.4646(13) 1.062(2) 0.0491(17) Uani 0.1 1 d D . P I 3
H17A H -0.843699 0.459605 1.000611 0.059 Uiso 0.1 1 calc R U P I 3
H17B H -0.718753 0.430502 1.069049 0.059 Uiso 0.1 1 calc R U P I 3
C11A C 0.1984(9) 0.5051(4) 0.4004(7) 0.0478(16) Uani 0.45 1 d D . P C 1
H15A H 0.174331 0.520694 0.337047 0.057 Uiso 0.45 1 calc R U P C 1
H15B H 0.107211 0.495711 0.427036 0.057 Uiso 0.45 1 calc R U P C 1
C4C C -0.892(3) 0.4586(16) 1.135(2) 0.0491(17) Uani 0.1 1 d D . P I 3
H25A H -0.928141 0.499221 1.149982 0.074 Uiso 0.1 1 calc R U P I 3
H25B H -0.842076 0.440430 1.190637 0.074 Uiso 0.1 1 calc R U P I 3
H25C H -0.972884 0.432449 1.112551 0.074 Uiso 0.1 1 calc R U P I 3
C1A C -0.5782(8) 0.5760(5) 1.0805(6) 0.0491(17) Uani 0.35 1 d D . P H 1
C12A C 0.287(2) 0.4472(7) 0.3968(17) 0.057(4) Uani 0.45 1 d D . P C 1
H18A H 0.241581 0.419778 0.349460 0.086 Uiso 0.45 1 calc R U P C 1
H18B H 0.292437 0.426756 0.456811 0.086 Uiso 0.45 1 calc R U P C 1
H18C H 0.384086 0.457613 0.381735 0.086 Uiso 0.45 1 calc R U P C 1
C1C C -0.604(2) 0.5341(15) 1.1516(16) 0.0491(17) Uani 0.1 1 d D . P I 3
C15A C 0.0480(8) 0.6140(3) 0.6995(6) 0.066(2) Uani 0.6 1 d . . P E 1
H00T H -0.050482 0.597648 0.701544 0.079 Uiso 0.6 1 calc R U P E 1
H00U H 0.116152 0.580528 0.717490 0.079 Uiso 0.6 1 calc R U P E 1
C2A C -0.7111(14) 0.5599(9) 1.0162(9) 0.0491(17) Uani 0.35 1 d D . P H 1
H11B H -0.687193 0.526680 0.974075 0.059 Uiso 0.35 1 calc R U P H 1
H11C H -0.741589 0.596037 0.978456 0.059 Uiso 0.35 1 calc R U P H 1
C17A C 0.1565(11) 0.7227(5) 0.4935(8) 0.036(2) Uani 0.5 1 d . . P F 1
H4A H 0.056721 0.710300 0.502085 0.043 Uiso 0.5 1 calc R U P F 1
H4B H 0.187458 0.752692 0.542237 0.043 Uiso 0.5 1 calc R U P F 1
C2C C -0.705(3) 0.5241(13) 1.0609(18) 0.0491(17) Uani 0.1 1 d D . P I 3
H12A H -0.774075 0.558605 1.052909 0.059 Uiso 0.1 1 calc R U P I 3
H12B H -0.646722 0.524187 1.007766 0.059 Uiso 0.1 1 calc R U P I 3
C19A C 0.0602(13) 0.8075(5) 0.3966(7) 0.058(3) Uani 0.5 1 d . . P F 1
H1A H -0.038767 0.793716 0.404990 0.070 Uiso 0.5 1 calc R U P F 1
H1B H 0.090600 0.835650 0.447925 0.070 Uiso 0.5 1 calc R U P F 1
C3A C -0.8343(16) 0.5394(9) 1.0708(16) 0.0491(17) Uani 0.35 1 d D . P H 1
H13A H -0.840351 0.567884 1.123071 0.059 Uiso 0.35 1 calc R U P H 1
H13B H -0.925312 0.542784 1.030622 0.059 Uiso 0.35 1 calc R U P H 1
C20A C 0.0575(12) 0.8420(5) 0.3082(7) 0.071(3) Uani 0.5 1 d . . P F 1
H00Z H 0.027053 0.814616 0.256766 0.106 Uiso 0.5 1 calc R U P F 1
HE H 0.153877 0.857754 0.300637 0.106 Uiso 0.5 1 calc R U P F 1
HF H -0.010212 0.876154 0.309019 0.106 Uiso 0.5 1 calc R U P F 1
B1A B -0.3424(11) 0.5877(5) 1.1265(7) 0.0311(4) Uani 0.35 1 d D . P H 1
B9A B -0.0910(18) 0.6078(7) 1.2459(11) 0.0311(4) Uani 0.35 1 d D . P H 1
H9AA H 0.029236 0.608434 1.257252 0.037 Uiso 0.35 1 calc R U P H 1
B7A B -0.3630(12) 0.5830(5) 1.3197(7) 0.0311(4) Uani 0.35 1 d D . P H 1
H7AB H -0.422421 0.567933 1.379009 0.037 Uiso 0.35 1 calc R U P H 1
B1C B -0.366(2) 0.5557(10) 1.1845(15) 0.0311(4) Uani 0.1 1 d D . P I 3
B11A B -0.3638(16) 0.6619(7) 1.2821(8) 0.0311(4) Uani 0.35 1 d D . P H 1
H11A H -0.425319 0.697725 1.316875 0.037 Uiso 0.35 1 calc R U P H 1
B2A B -0.4512(11) 0.6055(5) 1.2097(7) 0.0311(4) Uani 0.35 1 d D . P H 1
B8A B -0.1927(11) 0.5497(5) 1.2957(7) 0.0311(4) Uani 0.35 1 d D . P H 1
H8AA H -0.138833 0.512431 1.338955 0.037 Uiso 0.35 1 calc R U P H 1
B2C B -0.4544(19) 0.5851(11) 1.2716(15) 0.0311(4) Uani 0.1 1 d D . P I 3
B10A B -0.1930(13) 0.6765(7) 1.2385(10) 0.0311(4) Uani 0.35 1 d D . P H 1
H10A H -0.139595 0.722354 1.245939 0.037 Uiso 0.35 1 calc R U P H 1
B3A B -0.3508(9) 0.5364(4) 1.2214(7) 0.0311(4) Uani 0.35 1 d D . P H 1
H3A H -0.402256 0.490133 1.216797 0.037 Uiso 0.35 1 calc R U P H 1
B12A B -0.2016(15) 0.6270(5) 1.3361(10) 0.0311(4) Uani 0.35 1 d D . P H 1
H12C H -0.155248 0.640375 1.406801 0.037 Uiso 0.35 1 calc R U P H 1
B3C B -0.317(3) 0.5311(9) 1.2996(16) 0.0311(4) Uani 0.1 1 d D . P I 3
H9CA H -0.340102 0.484228 1.325569 0.037 Uiso 0.1 1 calc R U P I 3
B7C B -0.328(2) 0.5965(11) 1.3704(13) 0.0311(4) Uani 0.1 1 d D . P I 3
H10 H -0.358122 0.593651 1.442830 0.037 Uiso 0.1 1 calc R U P I 3
B4A B -0.1865(11) 0.5526(5) 1.1736(7) 0.0311(4) Uani 0.35 1 d D . P H 1
H4AA H -0.130557 0.516621 1.135616 0.037 Uiso 0.35 1 calc R U P H 1
B8C B -0.157(2) 0.5702(11) 1.3387(16) 0.0311(4) Uani 0.1 1 d D . P I 3
H9 H -0.074747 0.549361 1.390213 0.037 Uiso 0.1 1 calc R U P I 3
B4C B -0.183(2) 0.5451(10) 1.2223(16) 0.0311(4) Uani 0.1 1 d D . P I 3
H0AA H -0.117010 0.506816 1.197060 0.037 Uiso 0.1 1 calc R U P I 3
B9C B -0.106(2) 0.6188(12) 1.244(2) 0.0311(4) Uani 0.1 1 d D . P I 3
H8 H 0.008530 0.629595 1.234699 0.037 Uiso 0.1 1 calc R U P I 3
B5A B -0.1836(12) 0.6308(5) 1.1386(8) 0.0311(4) Uani 0.35 1 d D . P H 1
H5AA H -0.125337 0.645925 1.078796 0.037 Uiso 0.35 1 calc R U P H 1
B10C B -0.248(3) 0.6739(9) 1.2205(18) 0.0311(4) Uani 0.1 1 d D . P I 3
H4C H -0.225261 0.721249 1.196197 0.037 Uiso 0.1 1 calc R U P I 3
B5C B -0.238(3) 0.6083(12) 1.1482(15) 0.0311(4) Uani 0.1 1 d D . P I 3
H5C H -0.209894 0.611578 1.075412 0.037 Uiso 0.1 1 calc R U P I 3
B11C B -0.384(3) 0.6588(10) 1.2965(17) 0.0311(4) Uani 0.1 1 d D . P I 3
H2C H -0.452204 0.696243 1.321844 0.037 Uiso 0.1 1 calc R U P I 3
B6A B -0.3466(11) 0.6652(5) 1.1614(7) 0.0311(4) Uani 0.35 1 d D . P H 1
H6AB H -0.394484 0.703394 1.117417 0.037 Uiso 0.35 1 calc R U P H 1
B6C B -0.409(2) 0.6346(11) 1.1794(15) 0.0311(4) Uani 0.1 1 d D . P I 3
H8C H -0.491392 0.655517 1.127846 0.037 Uiso 0.1 1 calc R U P I 3
B12C B -0.198(2) 0.6499(10) 1.3363(16) 0.0311(4) Uani 0.1 1 d D . P I 3
H3C H -0.141238 0.681882 1.387502 0.037 Uiso 0.1 1 calc R U P I 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 C5 1.508(4) . ?
N1 C9 1.525(4) . ?
N1 C13 1.508(5) . ?
N1 C17B 1.476(13) . ?
N1 C17A 1.598(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.480(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.475(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8D 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(5) . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H00C 0.9900 . ?
C10 H00D 0.9900 . ?
C10 C11B 1.595(6) . ?
C10 C11A 1.430(9) . ?
C11B H11D 0.9900 . ?
C11B H11E 0.9900 . ?
C11B C12B 1.520(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H00I 0.9900 . ?
C13 H00J 0.9900 . ?
C13 C14B 1.479(10) . ?
C13 C14A 1.608(7) . ?
C14B H14D 0.9900 . ?
C14B H14E 0.9900 . ?
C14B C15B 1.544(16) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.451(17) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.511(13) . ?
C18B H18D 0.9900 . ?
C18B H18E 0.9900 . ?
C18B C19B 1.536(10) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C19B C20B 1.493(15) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
O1B C1B 1.255(8) . ?
O1B B1B 1.513(8) . ?
O2B C1B 1.280(8) . ?
O2B B2B 1.518(7) . ?
C1B C2B 1.536(15) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.530(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.516(9) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
B1B B2B 1.722(9) . ?
B1B B3B 1.774(8) . ?
B1B B4B 1.764(9) . ?
B1B B5B 1.771(10) . ?
B1B B6B 1.793(9) . ?
B2B B3B 1.766(8) . ?
B2B B6B 1.764(9) . ?
B2B B10B 1.769(8) . ?
B2B B11B 1.736(9) . ?
B3B H3B 1.1200 . ?
B3B B4B 1.775(8) . ?
B3B B7B 1.737(8) . ?
B3B B11B 1.784(8) . ?
B4B H4BD 1.1200 . ?
B4B B5B 1.811(10) . ?
B4B B7B 1.793(9) . ?
B4B B8B 1.763(9) . ?
B5B H5BA 1.1200 . ?
B5B B6B 1.783(10) . ?
B5B B8B 1.783(10) . ?
B5B B9B 1.804(10) . ?
B6B H6BA 1.1200 . ?
B6B B9B 1.768(12) . ?
B6B B10B 1.792(9) . ?
B7B H7BA 1.1200 . ?
B7B B8B 1.789(10) . ?
B7B B11B 1.766(9) . ?
B7B B12B 1.781(10) . ?
B8B H8BA 1.1200 . ?
B8B B9B 1.783(12) . ?
B8B B12B 1.767(10) . ?
B9B H9BA 1.1200 . ?
B9B B10B 1.786(9) . ?
B9B B12B 1.777(10) . ?
B10B H10D 1.1200 . ?
B10B B11B 1.781(8) . ?
B10B B12B 1.787(8) . ?
B11B H11F 1.1200 . ?
B11B B12B 1.780(10) . ?
B12B H12G 1.1200 . ?
O1A C1A 1.296(8) . ?
O1A B1A 1.484(12) . ?
O2A C1A 1.294(8) . ?
O2A B2A 1.449(12) . ?
O1C C1C 1.284(10) . ?
O1C B1C 1.487(17) . ?
O2C C1C 1.297(10) . ?
O2C B2C 1.492(17) . ?
C4A H14A 0.9800 . ?
C4A H14B 0.9800 . ?
C4A H14C 0.9800 . ?
C4A C3A 1.517(9) . ?
C14A H00R 0.9900 . ?
C14A H00S 0.9900 . ?
C14A C15A 1.530(11) . ?
C16A H00X 0.9800 . ?
C16A H00Y 0.9800 . ?
C16A HD 0.9800 . ?
C16A C15A 1.481(10) . ?
C18A H2A 0.9900 . ?
C18A H2B 0.9900 . ?
C18A C17A 1.470(14) . ?
C18A C19A 1.518(13) . ?
C3C H17A 0.9900 . ?
C3C H17B 0.9900 . ?
C3C C4C 1.516(10) . ?
C3C C2C 1.516(10) . ?
C11A H15A 0.9900 . ?
C11A H15B 0.9900 . ?
C11A C12A 1.516(9) . ?
C4C H25A 0.9800 . ?
C4C H25B 0.9800 . ?
C4C H25C 0.9800 . ?
C1A C2A 1.525(8) . ?
C12A H18A 0.9800 . ?
C12A H18B 0.9800 . ?
C12A H18C 0.9800 . ?
C1C C2C 1.567(18) . ?
C15A H00T 0.9900 . ?
C15A H00U 0.9900 . ?
C2A H11B 0.9900 . ?
C2A H11C 0.9900 . ?
C2A C3A 1.526(8) . ?
C17A H4A 0.9900 . ?
C17A H4B 0.9900 . ?
C2C H12A 0.9900 . ?
C2C H12B 0.9900 . ?
C19A H1A 0.9900 . ?
C19A H1B 0.9900 . ?
C19A C20A 1.492(12) . ?
C3A H13A 0.9900 . ?
C3A H13B 0.9900 . ?
C20A H00Z 0.9800 . ?
C20A HE 0.9800 . ?
C20A HF 0.9800 . ?
B1A B2A 1.699(14) . ?
B1A B3A 1.788(12) . ?
B1A B4A 1.730(14) . ?
B1A B5A 1.753(14) . ?
B1A B6A 1.771(14) . ?
B9A H9AA 1.1200 . ?
B9A B8A 1.782(15) . ?
B9A B10A 1.777(14) . ?
B9A B12A 1.795(15) . ?
B9A B4A 1.786(15) . ?
B9A B5A 1.788(15) . ?
B7A H7AB 1.1200 . ?
B7A B11A 1.809(14) . ?
B7A B2A 1.802(14) . ?
B7A B8A 1.813(15) . ?
B7A B3A 1.771(11) . ?
B7A B12A 1.785(16) . ?
B1C B2C 1.70(2) . ?
B1C B3C 1.780(16) . ?
B1C B4C 1.762(16) . ?
B1C B5C 1.77(3) . ?
B1C B6C 1.771(16) . ?
B11A H11A 1.1200 . ?
B11A B2A 1.772(14) . ?
B11A B10A 1.801(15) . ?
B11A B12A 1.810(15) . ?
B11A B6A 1.785(13) . ?
B2A B3A 1.777(11) . ?
B2A B6A 1.812(14) . ?
B8A H8AA 1.1200 . ?
B8A B3A 1.773(12) . ?
B8A B12A 1.793(15) . ?
B8A B4A 1.788(14) . ?
B2C B3C 1.76(2) . ?
B2C B7C 1.793(13) . ?
B2C B11C 1.76(2) . ?
B2C B6C 1.805(13) . ?
B10A H10A 1.1200 . ?
B10A B12A 1.80(2) . ?
B10A B5A 1.775(19) . ?
B10A B6A 1.755(15) . ?
B3A H3A 1.1200 . ?
B3A B4A 1.779(12) . ?
B12A H12C 1.1200 . ?
B3C H9CA 1.1200 . ?
B3C B7C 1.772(16) . ?
B3C B8C 1.77(3) . ?
B3C B4C 1.791(16) . ?
B7C H10 1.1200 . ?
B7C B8C 1.799(16) . ?
B7C B11C 1.784(16) . ?
B7C B12C 1.788(13) . ?
B4A H4AA 1.1200 . ?
B4A B5A 1.784(15) . ?
B8C H9 1.1200 . ?
B8C B4C 1.779(16) . ?
B8C B9C 1.83(2) . ?
B8C B12C 1.783(16) . ?
B4C H0AA 1.1200 . ?
B4C B9C 1.780(16) . ?
B4C B5C 1.802(16) . ?
B9C H8 1.1200 . ?
B9C B10C 1.801(16) . ?
B9C B5C 1.80(3) . ?
B9C B12C 1.789(16) . ?
B5A H5AA 1.1200 . ?
B5A B6A 1.757(15) . ?
B10C H4C 1.1200 . ?
B10C B5C 1.787(16) . ?
B10C B11C 1.794(16) . ?
B10C B6C 1.789(13) . ?
B10C B12C 1.789(12) . ?
B5C H5C 1.1200 . ?
B5C B6C 1.795(16) . ?
B11C H2C 1.1200 . ?
B11C B6C 1.783(16) . ?
B11C B12C 1.792(16) . ?
B6A H6AB 1.1200 . ?
B6C H8C 1.1200 . ?
B12C H3C 1.1200 . ?

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
C5 N1 C9 107.8(3) . . ?
C5 N1 C13 107.2(3) . . ?
C5 N1 C17A 118.8(4) . . ?
C9 N1 C17A 111.7(4) . . ?
C13 N1 C9 112.2(3) . . ?
C13 N1 C17A 98.8(4) . . ?
C17B N1 C5 103.9(5) . . ?
C17B N1 C9 104.2(5) . . ?
C17B N1 C13 120.7(5) . . ?
N1 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
N1 C5 C6 116.8(3) . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.5(3) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 115.4(4) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8D 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8D 109.5 . . ?
H8B C8 H8D 109.5 . . ?
N1 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N1 116.7(3) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 H10C 109.7 . . ?
C9 C10 H00C 109.4 . . ?
C9 C10 H00D 109.4 . . ?
C9 C10 C11B 110.0(4) . . ?
H10B C10 H10C 108.2 . . ?
H00C C10 H00D 108.0 . . ?
C11B C10 H10B 109.7 . . ?
C11B C10 H10C 109.7 . . ?
C11A C10 C9 111.3(4) . . ?
C11A C10 H00C 109.4 . . ?
C11A C10 H00D 109.4 . . ?
C10 C11B H11D 108.8 . . ?
C10 C11B H11E 108.8 . . ?
H11D C11B H11E 107.7 . . ?
C12B C11B C10 113.6(9) . . ?
C12B C11B H11D 108.8 . . ?
C12B C11B H11E 108.8 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 H00I 110.9 . . ?
N1 C13 H00J 110.9 . . ?
N1 C13 C14A 104.3(4) . . ?
H00I C13 H00J 108.9 . . ?
C14B C13 N1 136.2(5) . . ?
C14A C13 H00I 110.9 . . ?
C14A C13 H00J 110.9 . . ?
C13 C14B H14D 107.0 . . ?
C13 C14B H14E 107.0 . . ?
C13 C14B C15B 121.3(8) . . ?
H14D C14B H14E 106.7 . . ?
C15B C14B H14D 107.0 . . ?
C15B C14B H14E 107.0 . . ?
C14B C15B H15C 108.7 . . ?
C14B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
C16B C15B C14B 114.4(10) . . ?
C16B C15B H15C 108.7 . . ?
C16B C15B H15D 108.7 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
N1 C17B H17C 106.4 . . ?
N1 C17B H17D 106.4 . . ?
N1 C17B C18B 123.8(7) . . ?
H17C C17B H17D 106.5 . . ?
C18B C17B H17C 106.4 . . ?
C18B C17B H17D 106.4 . . ?
C17B C18B H18D 109.3 . . ?
C17B C18B H18E 109.3 . . ?
C17B C18B C19B 111.5(8) . . ?
H18D C18B H18E 108.0 . . ?
C19B C18B H18D 109.3 . . ?
C19B C18B H18E 109.3 . . ?
C18B C19B H19A 108.8 . . ?
C18B C19B H19B 108.8 . . ?
H19A C19B H19B 107.6 . . ?
C20B C19B C18B 114.0(8) . . ?
C20B C19B H19A 108.8 . . ?
C20B C19B H19B 108.8 . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C1B O1B B1B 111.3(5) . . ?
C1B O2B B2B 109.4(5) . . ?
O1B C1B O2B 120.9(5) . . ?
O1B C1B C2B 115.0(7) . . ?
O2B C1B C2B 123.6(6) . . ?
C1B C2B H2BA 110.9 . . ?
C1B C2B H2BB 110.9 . . ?
H2BA C2B H2BB 108.9 . . ?
C3B C2B C1B 104.3(11) . . ?
C3B C2B H2BA 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
C2B C3B H3BA 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
C4B C3B C2B 113.5(9) . . ?
C4B C3B H3BA 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O1B B1B B2B 98.5(4) . . ?
O1B B1B B3B 112.0(5) . . ?
O1B B1B B4B 138.8(5) . . ?
O1B B1B B5B 137.1(6) . . ?
O1B B1B B6B 110.7(5) . . ?
B2B B1B B3B 60.7(4) . . ?
B2B B1B B4B 108.5(5) . . ?
B2B B1B B5B 108.4(5) . . ?
B2B B1B B6B 60.2(4) . . ?
B3B B1B B6B 109.9(4) . . ?
B4B B1B B3B 60.2(3) . . ?
B4B B1B B5B 61.6(4) . . ?
B4B B1B B6B 109.7(5) . . ?
B5B B1B B3B 110.2(5) . . ?
B5B B1B B6B 60.0(4) . . ?
O2B B2B B1B 99.8(4) . . ?
O2B B2B B3B 110.4(5) . . ?
O2B B2B B6B 113.5(5) . . ?
O2B B2B B10B 136.5(5) . . ?
O2B B2B B11B 134.4(5) . . ?
B1B B2B B3B 61.1(3) . . ?
B1B B2B B6B 61.9(4) . . ?
B1B B2B B10B 111.1(5) . . ?
B1B B2B B11B 110.6(4) . . ?
B3B B2B B10B 111.1(4) . . ?
B6B B2B B3B 111.6(4) . . ?
B6B B2B B10B 61.0(4) . . ?
B11B B2B B3B 61.2(3) . . ?
B11B B2B B6B 110.7(4) . . ?
B11B B2B B10B 61.1(3) . . ?
B1B B3B H3B 122.8 . . ?
B1B B3B B4B 59.6(3) . . ?
B1B B3B B11B 106.1(4) . . ?
B2B B3B B1B 58.2(3) . . ?
B2B B3B H3B 123.9 . . ?
B2B B3B B4B 106.1(4) . . ?
B2B B3B B11B 58.6(3) . . ?
B4B B3B H3B 121.3 . . ?
B4B B3B B11B 108.7(4) . . ?
B7B B3B B1B 107.9(4) . . ?
B7B B3B B2B 106.3(4) . . ?
B7B B3B H3B 121.3 . . ?
B7B B3B B4B 61.4(4) . . ?
B7B B3B B11B 60.2(3) . . ?
B11B B3B H3B 122.1 . . ?
B1B B4B B3B 60.2(3) . . ?
B1B B4B H4BD 123.1 . . ?
B1B B4B B5B 59.4(4) . . ?
B1B B4B B7B 105.9(4) . . ?
B3B B4B H4BD 122.1 . . ?
B3B B4B B5B 108.3(5) . . ?
B3B B4B B7B 58.3(3) . . ?
B5B B4B H4BD 121.3 . . ?
B7B B4B H4BD 122.5 . . ?
B7B B4B B5B 108.2(5) . . ?
B8B B4B B1B 106.1(5) . . ?
B8B B4B B3B 106.9(5) . . ?
B8B B4B H4BD 122.4 . . ?
B8B B4B B5B 59.8(4) . . ?
B8B B4B B7B 60.4(4) . . ?
B1B B5B B4B 59.0(4) . . ?
B1B B5B H5BA 123.0 . . ?
B1B B5B B6B 60.6(4) . . ?
B1B B5B B8B 104.9(6) . . ?
B1B B5B B9B 106.5(6) . . ?
B4B B5B H5BA 122.1 . . ?
B6B B5B B4B 108.0(6) . . ?
B6B B5B H5BA 121.7 . . ?
B6B B5B B9B 59.1(5) . . ?
B8B B5B B4B 58.8(4) . . ?
B8B B5B H5BA 123.5 . . ?
B8B B5B B6B 106.4(6) . . ?
B8B B5B B9B 59.6(5) . . ?
B9B B5B B4B 107.1(6) . . ?
B9B B5B H5BA 122.4 . . ?
B1B B6B H6BA 123.1 . . ?
B2B B6B B1B 57.9(4) . . ?
B2B B6B B5B 106.0(5) . . ?
B2B B6B H6BA 123.7 . . ?
B2B B6B B9B 106.3(5) . . ?
B2B B6B B10B 59.7(3) . . ?
B5B B6B B1B 59.4(4) . . ?
B5B B6B H6BA 121.4 . . ?
B5B B6B B10B 109.3(5) . . ?
B9B B6B B1B 107.1(5) . . ?
B9B B6B B5B 61.1(4) . . ?
B9B B6B H6BA 121.8 . . ?
B9B B6B B10B 60.2(4) . . ?
B10B B6B B1B 106.8(4) . . ?
B10B B6B H6BA 121.2 . . ?
B3B B7B B4B 60.4(3) . . ?
B3B B7B H7BA 120.8 . . ?
B3B B7B B8B 107.4(5) . . ?
B3B B7B B11B 61.2(3) . . ?
B3B B7B B12B 109.3(5) . . ?
B4B B7B H7BA 121.9 . . ?
B8B B7B B4B 59.0(4) . . ?
B8B B7B H7BA 123.0 . . ?
B11B B7B B4B 108.7(4) . . ?
B11B B7B H7BA 121.2 . . ?
B11B B7B B8B 107.1(5) . . ?
B11B B7B B12B 60.2(4) . . ?
B12B B7B B4B 107.6(5) . . ?
B12B B7B H7BA 121.5 . . ?
B12B B7B B8B 59.3(4) . . ?
B4B B8B B5B 61.4(4) . . ?
B4B B8B B7B 60.6(4) . . ?
B4B B8B H8BA 120.2 . . ?
B4B B8B B9B 110.1(6) . . ?
B4B B8B B12B 109.5(5) . . ?
B5B B8B B7B 109.6(5) . . ?
B5B B8B H8BA 120.4 . . ?
B5B B8B B9B 60.8(4) . . ?
B7B B8B H8BA 121.4 . . ?
B9B B8B B7B 108.6(5) . . ?
B9B B8B H8BA 121.1 . . ?
B12B B8B B5B 109.4(6) . . ?
B12B B8B B7B 60.1(4) . . ?
B12B B8B H8BA 121.3 . . ?
B12B B8B B9B 60.1(4) . . ?
B5B B9B H9BA 121.6 . . ?
B6B B9B B5B 59.9(4) . . ?
B6B B9B B8B 107.0(5) . . ?
B6B B9B H9BA 121.8 . . ?
B6B B9B B10B 60.6(4) . . ?
B6B B9B B12B 108.2(5) . . ?
B8B B9B B5B 59.6(4) . . ?
B8B B9B H9BA 122.6 . . ?
B8B B9B B10B 107.5(6) . . ?
B10B B9B B5B 108.6(6) . . ?
B10B B9B H9BA 121.3 . . ?
B12B B9B B5B 107.9(6) . . ?
B12B B9B B8B 59.5(5) . . ?
B12B B9B H9BA 121.7 . . ?
B12B B9B B10B 60.2(4) . . ?
B2B B10B B6B 59.4(3) . . ?
B2B B10B B9B 105.4(5) . . ?
B2B B10B H10D 124.0 . . ?
B2B B10B B11B 58.6(3) . . ?
B2B B10B B12B 105.0(5) . . ?
B6B B10B H10D 122.1 . . ?
B9B B10B B6B 59.2(4) . . ?
B9B B10B H10D 122.5 . . ?
B9B B10B B12B 59.7(4) . . ?
B11B B10B B6B 107.4(4) . . ?
B11B B10B B9B 107.5(5) . . ?
B11B B10B H10D 121.9 . . ?
B11B B10B B12B 59.8(4) . . ?
B12B B10B B6B 106.7(5) . . ?
B12B B10B H10D 122.8 . . ?
B2B B11B B3B 60.2(3) . . ?
B2B B11B B7B 106.3(4) . . ?
B2B B11B B10B 60.4(4) . . ?
B2B B11B H11F 122.7 . . ?
B2B B11B B12B 106.7(5) . . ?
B3B B11B H11F 121.6 . . ?
B7B B11B B3B 58.6(3) . . ?
B7B B11B B10B 109.2(4) . . ?
B7B B11B H11F 122.3 . . ?
B7B B11B B12B 60.3(4) . . ?
B10B B11B B3B 109.8(4) . . ?
B10B B11B H11F 120.1 . . ?
B12B B11B B3B 107.3(5) . . ?
B12B B11B B10B 60.3(3) . . ?
B12B B11B H11F 122.3 . . ?
B7B B12B B10B 108.2(5) . . ?
B7B B12B H12G 121.2 . . ?
B8B B12B B7B 60.6(4) . . ?
B8B B12B B9B 60.4(5) . . ?
B8B B12B B10B 108.2(6) . . ?
B8B B12B B11B 107.5(6) . . ?
B8B B12B H12G 121.6 . . ?
B9B B12B B7B 109.2(6) . . ?
B9B B12B B10B 60.1(4) . . ?
B9B B12B B11B 108.0(5) . . ?
B9B B12B H12G 121.1 . . ?
B10B B12B H12G 121.6 . . ?
B11B B12B B7B 59.5(4) . . ?
B11B B12B B10B 59.9(4) . . ?
B11B B12B H12G 122.3 . . ?
C1A O1A B1A 108.3(7) . . ?
C1A O2A B2A 108.4(7) . . ?
C1C O1C B1C 110.8(19) . . ?
C1C O2C B2C 119(2) . . ?
H14A C4A H14B 109.5 . . ?
H14A C4A H14C 109.5 . . ?
H14B C4A H14C 109.5 . . ?
C3A C4A H14A 109.5 . . ?
C3A C4A H14B 109.5 . . ?
C3A C4A H14C 109.5 . . ?
C13 C14A H00R 111.0 . . ?
C13 C14A H00S 111.0 . . ?
H00R C14A H00S 109.0 . . ?
C15A C14A C13 103.6(6) . . ?
C15A C14A H00R 111.0 . . ?
C15A C14A H00S 111.0 . . ?
H00X C16A H00Y 109.5 . . ?
H00X C16A HD 109.5 . . ?
H00Y C16A HD 109.5 . . ?
C15A C16A H00X 109.5 . . ?
C15A C16A H00Y 109.5 . . ?
C15A C16A HD 109.5 . . ?
H2A C18A H2B 108.1 . . ?
C17A C18A H2A 109.6 . . ?
C17A C18A H2B 109.6 . . ?
C17A C18A C19A 110.1(8) . . ?
C19A C18A H2A 109.6 . . ?
C19A C18A H2B 109.6 . . ?
H17A C3C H17B 107.4 . . ?
C4C C3C H17A 108.3 . . ?
C4C C3C H17B 108.3 . . ?
C4C C3C C2C 116.0(15) . . ?
C2C C3C H17A 108.3 . . ?
C2C C3C H17B 108.3 . . ?
C10 C11A H15A 109.4 . . ?
C10 C11A H15B 109.4 . . ?
C10 C11A C12A 111.1(13) . . ?
H15A C11A H15B 108.0 . . ?
C12A C11A H15A 109.4 . . ?
C12A C11A H15B 109.4 . . ?
C3C C4C H25A 109.5 . . ?
C3C C4C H25B 109.5 . . ?
C3C C4C H25C 109.5 . . ?
H25A C4C H25B 109.5 . . ?
H25A C4C H25C 109.5 . . ?
H25B C4C H25C 109.5 . . ?
O1A C1A C2A 119.0(9) . . ?
O2A C1A O1A 121.2(7) . . ?
O2A C1A C2A 119.7(9) . . ?
C11A C12A H18A 109.5 . . ?
C11A C12A H18B 109.5 . . ?
C11A C12A H18C 109.5 . . ?
H18A C12A H18B 109.5 . . ?
H18A C12A H18C 109.5 . . ?
H18B C12A H18C 109.5 . . ?
O1C C1C O2C 113(2) . . ?
O1C C1C C2C 100.5(18) . . ?
O2C C1C C2C 142(2) . . ?
C14A C15A H00T 108.5 . . ?
C14A C15A H00U 108.5 . . ?
C16A C15A C14A 115.2(6) . . ?
C16A C15A H00T 108.5 . . ?
C16A C15A H00U 108.5 . . ?
H00T C15A H00U 107.5 . . ?
C1A C2A H11B 109.5 . . ?
C1A C2A H11C 109.5 . . ?
C1A C2A C3A 110.9(11) . . ?
H11B C2A H11C 108.0 . . ?
C3A C2A H11B 109.5 . . ?
C3A C2A H11C 109.5 . . ?
N1 C17A H4A 109.1 . . ?
N1 C17A H4B 109.1 . . ?
C18A C17A N1 112.7(7) . . ?
C18A C17A H4A 109.1 . . ?
C18A C17A H4B 109.1 . . ?
H4A C17A H4B 107.8 . . ?
C3C C2C C1C 112.6(16) . . ?
C3C C2C H12A 109.1 . . ?
C3C C2C H12B 109.1 . . ?
C1C C2C H12A 109.1 . . ?
C1C C2C H12B 109.1 . . ?
H12A C2C H12B 107.8 . . ?
C18A C19A H1A 108.6 . . ?
C18A C19A H1B 108.6 . . ?
H1A C19A H1B 107.6 . . ?
C20A C19A C18A 114.6(10) . . ?
C20A C19A H1A 108.6 . . ?
C20A C19A H1B 108.6 . . ?
C4A C3A C2A 115.3(11) . . ?
C4A C3A H13A 108.5 . . ?
C4A C3A H13B 108.5 . . ?
C2A C3A H13A 108.5 . . ?
C2A C3A H13B 108.5 . . ?
H13A C3A H13B 107.5 . . ?
C19A C20A H00Z 109.5 . . ?
C19A C20A HE 109.5 . . ?
C19A C20A HF 109.5 . . ?
H00Z C20A HE 109.5 . . ?
H00Z C20A HF 109.5 . . ?
HE C20A HF 109.5 . . ?
O1A B1A B2A 99.8(7) . . ?
O1A B1A B3A 108.5(7) . . ?
O1A B1A B4A 131.8(8) . . ?
O1A B1A B5A 138.1(8) . . ?
O1A B1A B6A 116.5(7) . . ?
B2A B1A B3A 61.2(5) . . ?
B2A B1A B4A 110.8(7) . . ?
B2A B1A B5A 111.2(7) . . ?
B2A B1A B6A 62.9(6) . . ?
B4A B1A B3A 60.7(5) . . ?
B4A B1A B5A 61.6(6) . . ?
B4A B1A B6A 110.5(7) . . ?
B5A B1A B3A 110.9(7) . . ?
B5A B1A B6A 59.8(6) . . ?
B6A B1A B3A 111.9(7) . . ?
B8A B9A H9AA 120.9 . . ?
B8A B9A B12A 60.2(7) . . ?
B8A B9A B4A 60.2(6) . . ?
B8A B9A B5A 108.9(9) . . ?
B10A B9A H9AA 121.6 . . ?
B10A B9A B8A 109.0(10) . . ?
B10A B9A B12A 60.4(8) . . ?
B10A B9A B4A 107.4(10) . . ?
B10A B9A B5A 59.7(8) . . ?
B12A B9A H9AA 121.8 . . ?
B4A B9A H9AA 122.3 . . ?
B4A B9A B12A 107.4(10) . . ?
B4A B9A B5A 59.9(7) . . ?
B5A B9A H9AA 121.5 . . ?
B5A B9A B12A 108.1(10) . . ?
B11A B7A H7AB 121.7 . . ?
B11A B7A B8A 107.7(8) . . ?
B2A B7A H7AB 123.3 . . ?
B2A B7A B11A 58.8(5) . . ?
B2A B7A B8A 105.9(7) . . ?
B8A B7A H7AB 122.5 . . ?
B3A B7A H7AB 122.0 . . ?
B3A B7A B11A 107.6(7) . . ?
B3A B7A B2A 59.6(5) . . ?
B3A B7A B8A 59.3(5) . . ?
B3A B7A B12A 107.5(8) . . ?
B12A B7A H7AB 121.9 . . ?
B12A B7A B11A 60.5(6) . . ?
B12A B7A B2A 106.4(8) . . ?
B12A B7A B8A 59.8(6) . . ?
O1C B1C B2C 104.4(16) . . ?
O1C B1C B3C 124(2) . . ?
O1C B1C B4C 139.7(17) . . ?
O1C B1C B5C 123(2) . . ?
O1C B1C B6C 103.4(17) . . ?
B2C B1C B3C 60.7(10) . . ?
B2C B1C B4C 110.0(10) . . ?
B2C B1C B5C 111.4(10) . . ?
B2C B1C B6C 62.5(7) . . ?
B4C B1C B3C 60.7(7) . . ?
B4C B1C B5C 61.3(8) . . ?
B4C B1C B6C 110.7(10) . . ?
B5C B1C B3C 111.1(10) . . ?
B5C B1C B6C 60.9(8) . . ?
B6C B1C B3C 111.8(11) . . ?
B7A B11A H11A 121.2 . . ?
B7A B11A B12A 59.1(7) . . ?
B2A B11A B7A 60.4(6) . . ?
B2A B11A H11A 122.0 . . ?
B2A B11A B10A 106.7(8) . . ?
B2A B11A B12A 106.6(9) . . ?
B2A B11A B6A 61.3(6) . . ?
B10A B11A B7A 107.3(9) . . ?
B10A B11A H11A 123.0 . . ?
B10A B11A B12A 59.7(8) . . ?
B12A B11A H11A 122.8 . . ?
B6A B11A B7A 109.8(8) . . ?
B6A B11A H11A 121.0 . . ?
B6A B11A B10A 58.6(6) . . ?
B6A B11A B12A 107.3(9) . . ?
O2A B2A B1A 102.1(7) . . ?
O2A B2A B7A 133.0(9) . . ?
O2A B2A B11A 138.8(8) . . ?
O2A B2A B3A 109.8(7) . . ?
O2A B2A B6A 117.1(8) . . ?
B1A B2A B7A 108.6(7) . . ?
B1A B2A B11A 108.2(8) . . ?
B1A B2A B3A 61.9(5) . . ?
B1A B2A B6A 60.5(6) . . ?
B7A B2A B6A 108.9(7) . . ?
B11A B2A B7A 60.8(6) . . ?
B11A B2A B3A 108.9(8) . . ?
B11A B2A B6A 59.7(5) . . ?
B3A B2A B7A 59.3(5) . . ?
B3A B2A B6A 110.5(7) . . ?
B9A B8A B7A 107.6(8) . . ?
B9A B8A H8AA 121.3 . . ?
B9A B8A B12A 60.3(6) . . ?
B9A B8A B4A 60.0(6) . . ?
B7A B8A H8AA 122.7 . . ?
B3A B8A B9A 108.2(8) . . ?
B3A B8A B7A 59.2(5) . . ?
B3A B8A H8AA 122.0 . . ?
B3A B8A B12A 107.0(8) . . ?
B3A B8A B4A 59.9(5) . . ?
B12A B8A B7A 59.3(6) . . ?
B12A B8A H8AA 122.2 . . ?
B4A B8A B7A 106.7(7) . . ?
B4A B8A H8AA 122.2 . . ?
B4A B8A B12A 107.4(8) . . ?
O2C B2C B1C 92.7(15) . . ?
O2C B2C B3C 117.8(19) . . ?
O2C B2C B7C 149.9(18) . . ?
O2C B2C B11C 133.7(19) . . ?
O2C B2C B6C 99.3(18) . . ?
B1C B2C B3C 61.8(9) . . ?
B1C B2C B7C 108.8(10) . . ?
B1C B2C B11C 107.5(10) . . ?
B1C B2C B6C 60.5(8) . . ?
B3C B2C B7C 59.8(7) . . ?
B3C B2C B11C 108.4(9) . . ?
B3C B2C B6C 111.0(10) . . ?
B7C B2C B6C 109.5(9) . . ?
B11C B2C B7C 60.2(7) . . ?
B11C B2C B6C 59.9(7) . . ?
B9A B10A B11A 108.4(10) . . ?
B9A B10A H10A 121.2 . . ?
B9A B10A B12A 60.3(7) . . ?
B11A B10A H10A 121.7 . . ?
B12A B10A B11A 60.4(7) . . ?
B12A B10A H10A 121.0 . . ?
B5A B10A B9A 60.5(7) . . ?
B5A B10A B11A 107.6(9) . . ?
B5A B10A H10A 121.9 . . ?
B5A B10A B12A 108.6(9) . . ?
B6A B10A B9A 108.8(10) . . ?
B6A B10A B11A 60.2(6) . . ?
B6A B10A H10A 121.2 . . ?
B6A B10A B12A 109.2(9) . . ?
B6A B10A B5A 59.7(6) . . ?
B1A B3A H3A 124.7 . . ?
B7A B3A B1A 106.1(7) . . ?
B7A B3A B2A 61.0(5) . . ?
B7A B3A B8A 61.6(6) . . ?
B7A B3A H3A 120.6 . . ?
B7A B3A B4A 109.0(7) . . ?
B2A B3A B1A 56.9(5) . . ?
B2A B3A H3A 122.8 . . ?
B2A B3A B4A 105.1(7) . . ?
B8A B3A B1A 106.1(7) . . ?
B8A B3A B2A 108.8(7) . . ?
B8A B3A H3A 120.9 . . ?
B8A B3A B4A 60.5(5) . . ?
B4A B3A B1A 58.0(5) . . ?
B4A B3A H3A 122.5 . . ?
B9A B12A B11A 107.2(10) . . ?
B9A B12A B10A 59.3(7) . . ?
B9A B12A H12C 122.4 . . ?
B7A B12A B9A 108.3(9) . . ?
B7A B12A B11A 60.4(6) . . ?
B7A B12A B8A 60.9(6) . . ?
B7A B12A B10A 108.5(9) . . ?
B7A B12A H12C 120.9 . . ?
B11A B12A H12C 121.7 . . ?
B8A B12A B9A 59.5(6) . . ?
B8A B12A B11A 108.5(8) . . ?
B8A B12A B10A 107.6(9) . . ?
B8A B12A H12C 121.5 . . ?
B10A B12A B11A 59.9(6) . . ?
B10A B12A H12C 122.0 . . ?
B1C B3C H9CA 123.7 . . ?
B1C B3C B4C 59.1(7) . . ?
B2C B3C B1C 57.5(10) . . ?
B2C B3C H9CA 122.2 . . ?
B2C B3C B7C 61.0(7) . . ?
B2C B3C B8C 109.0(10) . . ?
B2C B3C B4C 106.1(10) . . ?
B7C B3C B1C 106.4(10) . . ?
B7C B3C H9CA 121.2 . . ?
B7C B3C B4C 108.1(10) . . ?
B8C B3C B1C 106.9(10) . . ?
B8C B3C H9CA 121.0 . . ?
B8C B3C B7C 61.0(8) . . ?
B8C B3C B4C 59.9(8) . . ?
B4C B3C H9CA 122.5 . . ?
B2C B7C H10 123.1 . . ?
B2C B7C B8C 106.5(10) . . ?
B3C B7C B2C 59.2(9) . . ?
B3C B7C H10 122.5 . . ?
B3C B7C B8C 59.5(10) . . ?
B3C B7C B11C 107.1(10) . . ?
B3C B7C B12C 106.7(10) . . ?
B8C B7C H10 122.1 . . ?
B11C B7C B2C 59.1(9) . . ?
B11C B7C H10 121.8 . . ?
B11C B7C B8C 107.9(9) . . ?
B11C B7C B12C 60.2(7) . . ?
B12C B7C B2C 106.3(9) . . ?
B12C B7C H10 122.4 . . ?
B12C B7C B8C 59.6(7) . . ?
B1A B4A B9A 106.9(8) . . ?
B1A B4A B8A 107.9(7) . . ?
B1A B4A B3A 61.2(5) . . ?
B1A B4A H4AA 121.9 . . ?
B1A B4A B5A 59.8(6) . . ?
B9A B4A B8A 59.8(6) . . ?
B9A B4A H4AA 122.5 . . ?
B8A B4A H4AA 121.8 . . ?
B3A B4A B9A 107.8(8) . . ?
B3A B4A B8A 59.6(5) . . ?
B3A B4A H4AA 120.9 . . ?
B3A B4A B5A 109.8(7) . . ?
B5A B4A B9A 60.1(6) . . ?
B5A B4A B8A 108.8(7) . . ?
B5A B4A H4AA 120.8 . . ?
B3C B8C B7C 59.5(8) . . ?
B3C B8C H9 121.7 . . ?
B3C B8C B4C 60.6(8) . . ?
B3C B8C B9C 107.9(10) . . ?
B3C B8C B12C 106.9(10) . . ?
B7C B8C H9 121.8 . . ?
B7C B8C B9C 107.7(9) . . ?
B4C B8C B7C 107.4(10) . . ?
B4C B8C H9 122.6 . . ?
B4C B8C B9C 59.0(8) . . ?
B4C B8C B12C 105.8(10) . . ?
B9C B8C H9 122.0 . . ?
B12C B8C B7C 59.9(6) . . ?
B12C B8C H9 122.9 . . ?
B12C B8C B9C 59.3(7) . . ?
B1C B4C B3C 60.1(7) . . ?
B1C B4C B8C 107.4(10) . . ?
B1C B4C H0AA 122.8 . . ?
B1C B4C B9C 107.4(10) . . ?
B1C B4C B5C 59.6(10) . . ?
B3C B4C H0AA 121.1 . . ?
B3C B4C B5C 109.2(10) . . ?
B8C B4C B3C 59.5(10) . . ?
B8C B4C H0AA 120.9 . . ?
B8C B4C B9C 62.0(10) . . ?
B8C B4C B5C 110.0(10) . . ?
B9C B4C B3C 109.5(10) . . ?
B9C B4C H0AA 120.9 . . ?
B9C B4C B5C 60.2(10) . . ?
B5C B4C H0AA 120.9 . . ?
B8C B9C H8 122.3 . . ?
B4C B9C B8C 59.0(8) . . ?
B4C B9C H8 122.7 . . ?
B4C B9C B10C 107.2(10) . . ?
B4C B9C B5C 60.5(8) . . ?
B4C B9C B12C 105.5(10) . . ?
B10C B9C B8C 107.3(9) . . ?
B10C B9C H8 122.0 . . ?
B5C B9C B8C 107.8(11) . . ?
B5C B9C H8 121.6 . . ?
B5C B9C B10C 59.6(8) . . ?
B12C B9C B8C 59.0(8) . . ?
B12C B9C H8 123.1 . . ?
B12C B9C B10C 59.8(6) . . ?
B12C B9C B5C 106.9(9) . . ?
B1A B5A B9A 105.8(8) . . ?
B1A B5A B10A 106.2(8) . . ?
B1A B5A B4A 58.6(6) . . ?
B1A B5A H5AA 123.3 . . ?
B1A B5A B6A 60.6(6) . . ?
B9A B5A H5AA 122.2 . . ?
B10A B5A B9A 59.8(6) . . ?
B10A B5A B4A 107.5(8) . . ?
B10A B5A H5AA 122.5 . . ?
B4A B5A B9A 60.0(6) . . ?
B4A B5A H5AA 121.8 . . ?
B6A B5A B9A 108.2(9) . . ?
B6A B5A B10A 59.6(6) . . ?
B6A B5A B4A 108.6(7) . . ?
B6A B5A H5AA 120.9 . . ?
B9C B10C H4C 121.4 . . ?
B5C B10C B9C 60.1(9) . . ?
B5C B10C H4C 122.2 . . ?
B5C B10C B11C 107.1(9) . . ?
B5C B10C B6C 60.2(7) . . ?
B5C B10C B12C 107.3(10) . . ?
B11C B10C B9C 107.9(9) . . ?
B11C B10C H4C 122.2 . . ?
B6C B10C B9C 108.9(10) . . ?
B6C B10C H4C 121.2 . . ?
B6C B10C B11C 59.7(7) . . ?
B12C B10C B9C 59.8(7) . . ?
B12C B10C H4C 121.9 . . ?
B12C B10C B11C 60.0(7) . . ?
B12C B10C B6C 108.2(9) . . ?
B1C B5C B4C 59.1(8) . . ?
B1C B5C B9C 106.3(10) . . ?
B1C B5C B10C 105.8(10) . . ?
B1C B5C H5C 123.4 . . ?
B1C B5C B6C 59.6(8) . . ?
B4C B5C H5C 122.4 . . ?
B9C B5C B4C 59.3(7) . . ?
B9C B5C H5C 121.7 . . ?
B10C B5C B4C 106.8(10) . . ?
B10C B5C B9C 60.4(8) . . ?
B10C B5C H5C 122.5 . . ?
B10C B5C B6C 59.9(6) . . ?
B6C B5C B4C 107.9(10) . . ?
B6C B5C B9C 108.9(9) . . ?
B6C B5C H5C 121.1 . . ?
B2C B11C B7C 60.7(7) . . ?
B2C B11C B10C 108.2(10) . . ?
B2C B11C H2C 121.6 . . ?
B2C B11C B6C 61.2(7) . . ?
B2C B11C B12C 107.4(10) . . ?
B7C B11C B10C 109.2(9) . . ?
B7C B11C H2C 120.2 . . ?
B7C B11C B12C 60.0(6) . . ?
B10C B11C H2C 121.7 . . ?
B6C B11C B7C 110.9(10) . . ?
B6C B11C B10C 60.0(6) . . ?
B6C B11C H2C 120.3 . . ?
B6C B11C B12C 108.4(9) . . ?
B12C B11C B10C 59.8(6) . . ?
B12C B11C H2C 122.4 . . ?
B1A B6A B11A 104.5(8) . . ?
B1A B6A B2A 56.6(5) . . ?
B1A B6A H6AB 124.6 . . ?
B11A B6A B2A 59.0(6) . . ?
B11A B6A H6AB 121.8 . . ?
B2A B6A H6AB 123.9 . . ?
B10A B6A B1A 106.3(8) . . ?
B10A B6A B11A 61.1(6) . . ?
B10A B6A B2A 106.9(8) . . ?
B10A B6A B5A 60.7(7) . . ?
B10A B6A H6AB 121.4 . . ?
B5A B6A B1A 59.6(6) . . ?
B5A B6A B11A 109.2(8) . . ?
B5A B6A B2A 105.8(7) . . ?
B5A B6A H6AB 121.2 . . ?
B1C B6C B2C 56.9(9) . . ?
B1C B6C B10C 105.7(9) . . ?
B1C B6C B5C 59.5(9) . . ?
B1C B6C B11C 103.8(10) . . ?
B1C B6C H8C 124.5 . . ?
B2C B6C H8C 123.6 . . ?
B10C B6C B2C 106.6(9) . . ?
B10C B6C B5C 59.8(7) . . ?
B10C B6C H8C 122.0 . . ?
B5C B6C B2C 105.8(10) . . ?
B5C B6C H8C 122.0 . . ?
B11C B6C B2C 58.9(9) . . ?
B11C B6C B10C 60.3(7) . . ?
B11C B6C B5C 107.3(9) . . ?
B11C B6C H8C 122.9 . . ?
B7C B12C B9C 110.2(10) . . ?
B7C B12C B10C 109.2(9) . . ?
B7C B12C B11C 59.8(7) . . ?
B7C B12C H3C 120.9 . . ?
B8C B12C B7C 60.5(7) . . ?
B8C B12C B9C 61.7(9) . . ?
B8C B12C B10C 110.0(10) . . ?
B8C B12C B11C 108.2(9) . . ?
B8C B12C H3C 120.6 . . ?
B9C B12C B11C 108.5(9) . . ?
B9C B12C H3C 120.4 . . ?
B10C B12C B9C 60.5(7) . . ?
B10C B12C B11C 60.1(7) . . ?
B10C B12C H3C 120.8 . . ?
B11C B12C H3C 122.2 . . ?

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
N1 C5 C6 C7 166.4(4) . . . . ?
N1 C9 C10 C11B -159.8(4) . . . . ?
N1 C9 C10 C11A 167.6(5) . . . . ?
N1 C13 C14B C15B -169.9(7) . . . . ?
N1 C13 C14A C15A 177.9(4) . . . . ?
N1 C17B C18B C19B -162.6(9) . . . . ?
C5 N1 C9 C10 60.4(5) . . . . ?
C5 N1 C13 C14B 168.6(8) . . . . ?
C5 N1 C13 C14A -174.0(4) . . . . ?
C5 N1 C17B C18B 54.3(11) . . . . ?
C5 N1 C17A C18A 62.2(9) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C9 N1 C5 C6 167.7(3) . . . . ?
C9 N1 C13 C14B -73.3(9) . . . . ?
C9 N1 C13 C14A -55.9(4) . . . . ?
C9 N1 C17B C18B -58.5(11) . . . . ?
C9 N1 C17A C18A -64.3(8) . . . . ?
C9 C10 C11B C12B 177.3(8) . . . . ?
C9 C10 C11A C12A 164.1(9) . . . . ?
C13 N1 C5 C6 -71.3(4) . . . . ?
C13 N1 C9 C10 -57.3(5) . . . . ?
C13 N1 C17B C18B 174.4(7) . . . . ?
C13 N1 C17A C18A 177.5(7) . . . . ?
C13 C14B C15B C16B 176.3(11) . . . . ?
C13 C14A C15A C16A 67.2(8) . . . . ?
C17B N1 C5 C6 57.5(6) . . . . ?
C17B N1 C9 C10 170.4(5) . . . . ?
C17B N1 C13 C14B 50.2(10) . . . . ?
C17B C18B C19B C20B -61.5(10) . . . . ?
O1B C1B C2B C3B -79.4(10) . . . . ?
O1B B1B B2B O2B 2.5(6) . . . . ?
O1B B1B B2B B3B 110.5(5) . . . . ?
O1B B1B B2B B6B -109.0(5) . . . . ?
O1B B1B B2B B10B -146.3(5) . . . . ?
O1B B1B B2B B11B 147.9(5) . . . . ?
O1B B1B B3B B2B -87.5(5) . . . . ?
O1B B1B B3B B4B 134.7(6) . . . . ?
O1B B1B B3B B7B 174.1(4) . . . . ?
O1B B1B B3B B11B -122.7(5) . . . . ?
O1B B1B B4B B3B -90.1(8) . . . . ?
O1B B1B B4B B5B 130.4(9) . . . . ?
O1B B1B B4B B7B -127.6(8) . . . . ?
O1B B1B B4B B8B 169.3(8) . . . . ?
O1B B1B B5B B4B -132.4(8) . . . . ?
O1B B1B B5B B6B 88.7(8) . . . . ?
O1B B1B B5B B8B -170.6(7) . . . . ?
O1B B1B B5B B9B 127.2(8) . . . . ?
O1B B1B B6B B2B 88.1(5) . . . . ?
O1B B1B B6B B5B -133.4(7) . . . . ?
O1B B1B B6B B9B -173.0(5) . . . . ?
O1B B1B B6B B10B 123.8(5) . . . . ?
O2B C1B C2B C3B 108.9(11) . . . . ?
O2B B2B B3B B1B 90.1(5) . . . . ?
O2B B2B B3B B4B 127.2(5) . . . . ?
O2B B2B B3B B7B -168.6(4) . . . . ?
O2B B2B B3B B11B -130.4(5) . . . . ?
O2B B2B B6B B1B -88.7(5) . . . . ?
O2B B2B B6B B5B -125.1(6) . . . . ?
O2B B2B B6B B9B 171.1(5) . . . . ?
O2B B2B B6B B10B 131.6(5) . . . . ?
O2B B2B B10B B6B -94.4(8) . . . . ?
O2B B2B B10B B9B -133.2(7) . . . . ?
O2B B2B B10B B11B 125.4(8) . . . . ?
O2B B2B B10B B12B 164.8(7) . . . . ?
O2B B2B B11B B3B 91.1(7) . . . . ?
O2B B2B B11B B7B 128.6(7) . . . . ?
O2B B2B B11B B10B -128.2(7) . . . . ?
O2B B2B B11B B12B -168.2(7) . . . . ?
C1B O1B B1B B2B -1.7(7) . . . . ?
C1B O1B B1B B3B 60.0(7) . . . . ?
C1B O1B B1B B4B 129.4(9) . . . . ?
C1B O1B B1B B5B -130.8(9) . . . . ?
C1B O1B B1B B6B -63.0(8) . . . . ?
C1B O2B B2B B1B -2.7(7) . . . . ?
C1B O2B B2B B3B -65.4(7) . . . . ?
C1B O2B B2B B6B 60.8(8) . . . . ?
C1B O2B B2B B10B 132.6(8) . . . . ?
C1B O2B B2B B11B -134.6(7) . . . . ?
C1B C2B C3B C4B -57.7(15) . . . . ?
B1B O1B C1B O2B 0.0(11) . . . . ?
B1B O1B C1B C2B -171.9(7) . . . . ?
B1B B2B B3B B4B 37.1(4) . . . . ?
B1B B2B B3B B7B 101.3(5) . . . . ?
B1B B2B B3B B11B 139.6(5) . . . . ?
B1B B2B B6B B5B -36.4(5) . . . . ?
B1B B2B B6B B9B -100.2(5) . . . . ?
B1B B2B B6B B10B -139.7(5) . . . . ?
B1B B2B B10B B6B 37.7(4) . . . . ?
B1B B2B B10B B9B -1.1(6) . . . . ?
B1B B2B B10B B11B -102.6(5) . . . . ?
B1B B2B B10B B12B -63.2(6) . . . . ?
B1B B2B B11B B3B -37.4(4) . . . . ?
B1B B2B B11B B7B 0.2(6) . . . . ?
B1B B2B B11B B10B 103.4(5) . . . . ?
B1B B2B B11B B12B 63.4(6) . . . . ?
B1B B3B B4B B5B 36.1(5) . . . . ?
B1B B3B B4B B7B 136.5(5) . . . . ?
B1B B3B B4B B8B 99.2(5) . . . . ?
B1B B3B B7B B4B -38.6(4) . . . . ?
B1B B3B B7B B8B -1.7(6) . . . . ?
B1B B3B B7B B11B 98.7(5) . . . . ?
B1B B3B B7B B12B 61.1(6) . . . . ?
B1B B3B B11B B2B 35.0(4) . . . . ?
B1B B3B B11B B7B -101.7(5) . . . . ?
B1B B3B B11B B10B -0.8(6) . . . . ?
B1B B3B B11B B12B -64.7(6) . . . . ?
B1B B4B B5B B6B 37.1(5) . . . . ?
B1B B4B B5B B8B 135.7(6) . . . . ?
B1B B4B B5B B9B 99.3(6) . . . . ?
B1B B4B B7B B3B 38.3(4) . . . . ?
B1B B4B B7B B8B -99.7(5) . . . . ?
B1B B4B B7B B11B -0.6(6) . . . . ?
B1B B4B B7B B12B -64.3(6) . . . . ?
B1B B4B B8B B5B -38.7(5) . . . . ?
B1B B4B B8B B7B 99.4(5) . . . . ?
B1B B4B B8B B9B -1.1(7) . . . . ?
B1B B4B B8B B12B 63.2(6) . . . . ?
B1B B5B B6B B2B 35.7(5) . . . . ?
B1B B5B B6B B9B 135.9(6) . . . . ?
B1B B5B B6B B10B 98.5(5) . . . . ?
B1B B5B B8B B4B 38.3(5) . . . . ?
B1B B5B B8B B7B 0.2(7) . . . . ?
B1B B5B B8B B9B -100.6(6) . . . . ?
B1B B5B B8B B12B -64.0(7) . . . . ?
B1B B5B B9B B6B -39.2(5) . . . . ?
B1B B5B B9B B8B 97.9(6) . . . . ?
B1B B5B B9B B10B -1.9(8) . . . . ?
B1B B5B B9B B12B 61.8(7) . . . . ?
B1B B6B B9B B5B 38.8(5) . . . . ?
B1B B6B B9B B8B 1.0(6) . . . . ?
B1B B6B B9B B10B -99.9(5) . . . . ?
B1B B6B B9B B12B -61.8(6) . . . . ?
B1B B6B B10B B2B -34.9(4) . . . . ?
B1B B6B B10B B9B 100.4(5) . . . . ?
B1B B6B B10B B11B 0.0(6) . . . . ?
B1B B6B B10B B12B 62.9(6) . . . . ?
B2B O2B C1B O1B 2.0(11) . . . . ?
B2B O2B C1B C2B 173.2(8) . . . . ?
B2B B1B B3B B4B -137.8(5) . . . . ?
B2B B1B B3B B7B -98.4(5) . . . . ?
B2B B1B B3B B11B -35.2(4) . . . . ?
B2B B1B B4B B3B 38.1(4) . . . . ?
B2B B1B B4B B5B -101.4(6) . . . . ?
B2B B1B B4B B7B 0.7(6) . . . . ?
B2B B1B B4B B8B -62.4(6) . . . . ?
B2B B1B B5B B4B 101.6(5) . . . . ?
B2B B1B B5B B6B -37.3(5) . . . . ?
B2B B1B B5B B8B 63.4(6) . . . . ?
B2B B1B B5B B9B 1.2(7) . . . . ?
B2B B1B B6B B5B 138.5(6) . . . . ?
B2B B1B B6B B9B 98.9(5) . . . . ?
B2B B1B B6B B10B 35.7(4) . . . . ?
B2B B3B B4B B1B -36.5(4) . . . . ?
B2B B3B B4B B5B -0.4(6) . . . . ?
B2B B3B B4B B7B 100.1(4) . . . . ?
B2B B3B B4B B8B 62.7(6) . . . . ?
B2B B3B B7B B4B -99.7(4) . . . . ?
B2B B3B B7B B8B -62.9(5) . . . . ?
B2B B3B B7B B11B 37.5(4) . . . . ?
B2B B3B B7B B12B 0.0(6) . . . . ?
B2B B3B B11B B7B -136.8(5) . . . . ?
B2B B3B B11B B10B -35.8(4) . . . . ?
B2B B3B B11B B12B -99.7(5) . . . . ?
B2B B6B B9B B5B 99.5(6) . . . . ?
B2B B6B B9B B8B 61.7(6) . . . . ?
B2B B6B B9B B10B -39.2(4) . . . . ?
B2B B6B B9B B12B -1.1(7) . . . . ?
B2B B6B B10B B9B 135.3(5) . . . . ?
B2B B6B B10B B11B 34.9(4) . . . . ?
B2B B6B B10B B12B 97.8(5) . . . . ?
B2B B10B B11B B3B 35.7(4) . . . . ?
B2B B10B B11B B7B 98.3(5) . . . . ?
B2B B10B B11B B12B 134.8(5) . . . . ?
B2B B10B B12B B7B -2.8(7) . . . . ?
B2B B10B B12B B8B 61.3(6) . . . . ?
B2B B10B B12B B9B 99.3(5) . . . . ?
B2B B10B B12B B11B -38.8(4) . . . . ?
B2B B11B B12B B7B -99.6(5) . . . . ?
B2B B11B B12B B8B -61.2(6) . . . . ?
B2B B11B B12B B9B 2.5(7) . . . . ?
B2B B11B B12B B10B 40.1(5) . . . . ?
B3B B1B B2B O2B -108.0(5) . . . . ?
B3B B1B B2B B6B 140.5(5) . . . . ?
B3B B1B B2B B10B 103.2(5) . . . . ?
B3B B1B B2B B11B 37.4(4) . . . . ?
B3B B1B B4B B5B -139.5(5) . . . . ?
B3B B1B B4B B7B -37.5(4) . . . . ?
B3B B1B B4B B8B -100.6(5) . . . . ?
B3B B1B B5B B4B 36.9(5) . . . . ?
B3B B1B B5B B6B -101.9(5) . . . . ?
B3B B1B B5B B8B -1.3(7) . . . . ?
B3B B1B B5B B9B -63.4(7) . . . . ?
B3B B1B B6B B2B -36.1(4) . . . . ?
B3B B1B B6B B5B 102.4(6) . . . . ?
B3B B1B B6B B9B 62.8(6) . . . . ?
B3B B1B B6B B10B -0.5(6) . . . . ?
B3B B2B B6B B1B 36.8(4) . . . . ?
B3B B2B B6B B5B 0.4(7) . . . . ?
B3B B2B B6B B9B -63.4(6) . . . . ?
B3B B2B B6B B10B -102.9(5) . . . . ?
B3B B2B B10B B6B 103.7(5) . . . . ?
B3B B2B B10B B9B 64.9(6) . . . . ?
B3B B2B B10B B11B -36.5(4) . . . . ?
B3B B2B B10B B12B 2.9(6) . . . . ?
B3B B2B B11B B7B 37.5(4) . . . . ?
B3B B2B B11B B10B 140.7(4) . . . . ?
B3B B2B B11B B12B 100.7(5) . . . . ?
B3B B4B B5B B1B -36.4(5) . . . . ?
B3B B4B B5B B6B 0.7(7) . . . . ?
B3B B4B B5B B8B 99.3(5) . . . . ?
B3B B4B B5B B9B 62.9(7) . . . . ?
B3B B4B B7B B8B -138.1(5) . . . . ?
B3B B4B B7B B11B -38.9(4) . . . . ?
B3B B4B B7B B12B -102.7(5) . . . . ?
B3B B4B B8B B5B -101.7(6) . . . . ?
B3B B4B B8B B7B 36.4(4) . . . . ?
B3B B4B B8B B9B -64.1(6) . . . . ?
B3B B4B B8B B12B 0.2(7) . . . . ?
B3B B7B B8B B4B -37.5(4) . . . . ?
B3B B7B B8B B5B 0.9(7) . . . . ?
B3B B7B B8B B9B 65.7(6) . . . . ?
B3B B7B B8B B12B 102.5(5) . . . . ?
B3B B7B B11B B2B -38.3(4) . . . . ?
B3B B7B B11B B10B -102.0(5) . . . . ?
B3B B7B B11B B12B -138.5(5) . . . . ?
B3B B7B B12B B8B -99.2(5) . . . . ?
B3B B7B B12B B9B -62.1(7) . . . . ?
B3B B7B B12B B10B 1.8(7) . . . . ?
B3B B7B B12B B11B 38.0(5) . . . . ?
B3B B11B B12B B7B -36.3(4) . . . . ?
B3B B11B B12B B8B 2.0(7) . . . . ?
B3B B11B B12B B9B 65.8(6) . . . . ?
B3B B11B B12B B10B 103.3(5) . . . . ?
B4B B1B B2B O2B -146.0(5) . . . . ?
B4B B1B B2B B3B -38.0(4) . . . . ?
B4B B1B B2B B6B 102.6(5) . . . . ?
B4B B1B B2B B10B 65.3(6) . . . . ?
B4B B1B B2B B11B -0.6(6) . . . . ?
B4B B1B B3B B2B 137.8(5) . . . . ?
B4B B1B B3B B7B 39.4(4) . . . . ?
B4B B1B B3B B11B 102.6(5) . . . . ?
B4B B1B B5B B6B -138.9(5) . . . . ?
B4B B1B B5B B8B -38.2(5) . . . . ?
B4B B1B B5B B9B -100.3(6) . . . . ?
B4B B1B B6B B2B -100.6(5) . . . . ?
B4B B1B B6B B5B 37.9(5) . . . . ?
B4B B1B B6B B9B -1.7(6) . . . . ?
B4B B1B B6B B10B -64.9(6) . . . . ?
B4B B3B B7B B8B 36.9(5) . . . . ?
B4B B3B B7B B11B 137.2(5) . . . . ?
B4B B3B B7B B12B 99.7(5) . . . . ?
B4B B3B B11B B2B 97.8(5) . . . . ?
B4B B3B B11B B7B -39.0(4) . . . . ?
B4B B3B B11B B10B 61.9(6) . . . . ?
B4B B3B B11B B12B -1.9(6) . . . . ?
B4B B5B B6B B1B -36.4(5) . . . . ?
B4B B5B B6B B2B -0.7(7) . . . . ?
B4B B5B B6B B9B 99.5(7) . . . . ?
B4B B5B B6B B10B 62.2(7) . . . . ?
B4B B5B B8B B7B -38.1(5) . . . . ?
B4B B5B B8B B9B -138.9(6) . . . . ?
B4B B5B B8B B12B -102.3(6) . . . . ?
B4B B5B B9B B6B -101.1(6) . . . . ?
B4B B5B B9B B8B 36.0(5) . . . . ?
B4B B5B B9B B10B -63.8(7) . . . . ?
B4B B5B B9B B12B -0.1(8) . . . . ?
B4B B7B B8B B5B 38.4(5) . . . . ?
B4B B7B B8B B9B 103.1(6) . . . . ?
B4B B7B B8B B12B 140.0(5) . . . . ?
B4B B7B B11B B2B 0.3(6) . . . . ?
B4B B7B B11B B3B 38.5(4) . . . . ?
B4B B7B B11B B10B -63.4(5) . . . . ?
B4B B7B B11B B12B -100.0(5) . . . . ?
B4B B7B B12B B8B -35.3(5) . . . . ?
B4B B7B B12B B9B 1.9(7) . . . . ?
B4B B7B B12B B10B 65.8(6) . . . . ?
B4B B7B B12B B11B 101.9(5) . . . . ?
B4B B8B B9B B5B -37.9(5) . . . . ?
B4B B8B B9B B6B 0.1(7) . . . . ?
B4B B8B B9B B10B 63.8(7) . . . . ?
B4B B8B B9B B12B 101.5(6) . . . . ?
B4B B8B B12B B7B 36.4(5) . . . . ?
B4B B8B B12B B9B -102.5(6) . . . . ?
B4B B8B B12B B10B -64.7(7) . . . . ?
B4B B8B B12B B11B -1.4(7) . . . . ?
B5B B1B B2B O2B 148.7(5) . . . . ?
B5B B1B B2B B3B -103.3(5) . . . . ?
B5B B1B B2B B6B 37.2(5) . . . . ?
B5B B1B B2B B10B -0.1(7) . . . . ?
B5B B1B B2B B11B -65.9(6) . . . . ?
B5B B1B B3B B2B 100.3(6) . . . . ?
B5B B1B B3B B4B -37.5(5) . . . . ?
B5B B1B B3B B7B 1.9(6) . . . . ?
B5B B1B B3B B11B 65.1(6) . . . . ?
B5B B1B B4B B3B 139.5(5) . . . . ?
B5B B1B B4B B7B 102.0(6) . . . . ?
B5B B1B B4B B8B 38.9(5) . . . . ?
B5B B1B B6B B2B -138.5(6) . . . . ?
B5B B1B B6B B9B -39.6(5) . . . . ?
B5B B1B B6B B10B -102.9(6) . . . . ?
B5B B4B B7B B3B 100.7(5) . . . . ?
B5B B4B B7B B8B -37.4(5) . . . . ?
B5B B4B B7B B11B 61.8(6) . . . . ?
B5B B4B B7B B12B -1.9(6) . . . . ?
B5B B4B B8B B7B 138.2(6) . . . . ?
B5B B4B B8B B9B 37.6(5) . . . . ?
B5B B4B B8B B12B 101.9(7) . . . . ?
B5B B6B B9B B8B -37.9(5) . . . . ?
B5B B6B B9B B10B -138.8(6) . . . . ?
B5B B6B B9B B12B -100.6(6) . . . . ?
B5B B6B B10B B2B -97.6(5) . . . . ?
B5B B6B B10B B9B 37.7(5) . . . . ?
B5B B6B B10B B11B -62.7(6) . . . . ?
B5B B6B B10B B12B 0.2(7) . . . . ?
B5B B8B B9B B6B 38.0(5) . . . . ?
B5B B8B B9B B10B 101.7(6) . . . . ?
B5B B8B B9B B12B 139.5(6) . . . . ?
B5B B8B B12B B7B 102.0(5) . . . . ?
B5B B8B B12B B9B -37.0(5) . . . . ?
B5B B8B B12B B10B 0.9(7) . . . . ?
B5B B8B B12B B11B 64.2(7) . . . . ?
B5B B9B B10B B2B 1.9(7) . . . . ?
B5B B9B B10B B6B -37.0(5) . . . . ?
B5B B9B B10B B11B 63.2(7) . . . . ?
B5B B9B B10B B12B 100.4(7) . . . . ?
B5B B9B B12B B7B -1.1(8) . . . . ?
B5B B9B B12B B8B 36.1(5) . . . . ?
B5B B9B B12B B10B -101.6(6) . . . . ?
B5B B9B B12B B11B -64.2(7) . . . . ?
B6B B1B B2B O2B 111.5(5) . . . . ?
B6B B1B B2B B3B -140.5(5) . . . . ?
B6B B1B B2B B10B -37.3(4) . . . . ?
B6B B1B B2B B11B -103.1(5) . . . . ?
B6B B1B B3B B2B 35.9(4) . . . . ?
B6B B1B B3B B4B -101.9(5) . . . . ?
B6B B1B B3B B7B -62.5(6) . . . . ?
B6B B1B B3B B11B 0.8(6) . . . . ?
B6B B1B B4B B3B 102.2(5) . . . . ?
B6B B1B B4B B5B -37.3(5) . . . . ?
B6B B1B B4B B7B 64.8(5) . . . . ?
B6B B1B B4B B8B 1.7(6) . . . . ?
B6B B1B B5B B4B 138.9(5) . . . . ?
B6B B1B B5B B8B 100.7(6) . . . . ?
B6B B1B B5B B9B 38.5(5) . . . . ?
B6B B2B B3B B1B -37.1(4) . . . . ?
B6B B2B B3B B4B 0.0(6) . . . . ?
B6B B2B B3B B7B 64.2(6) . . . . ?
B6B B2B B3B B11B 102.5(5) . . . . ?
B6B B2B B10B B9B -38.8(5) . . . . ?
B6B B2B B10B B11B -140.2(5) . . . . ?
B6B B2B B10B B12B -100.8(5) . . . . ?
B6B B2B B11B B3B -104.0(5) . . . . ?
B6B B2B B11B B7B -66.5(6) . . . . ?
B6B B2B B11B B10B 36.7(4) . . . . ?
B6B B2B B11B B12B -3.3(6) . . . . ?
B6B B5B B8B B4B 101.5(6) . . . . ?
B6B B5B B8B B7B 63.4(7) . . . . ?
B6B B5B B8B B9B -37.5(5) . . . . ?
B6B B5B B8B B12B -0.8(7) . . . . ?
B6B B5B B9B B8B 137.1(6) . . . . ?
B6B B5B B9B B10B 37.3(5) . . . . ?
B6B B5B B9B B12B 101.1(6) . . . . ?
B6B B9B B10B B2B 38.9(4) . . . . ?
B6B B9B B10B B11B 100.2(5) . . . . ?
B6B B9B B10B B12B 137.5(6) . . . . ?
B6B B9B B12B B7B 62.2(6) . . . . ?
B6B B9B B12B B8B 99.5(6) . . . . ?
B6B B9B B12B B10B -38.3(5) . . . . ?
B6B B9B B12B B11B -0.9(7) . . . . ?
B6B B10B B11B B2B -35.2(4) . . . . ?
B6B B10B B11B B3B 0.5(6) . . . . ?
B6B B10B B11B B7B 63.0(5) . . . . ?
B6B B10B B11B B12B 99.6(5) . . . . ?
B6B B10B B12B B7B -64.8(6) . . . . ?
B6B B10B B12B B8B -0.6(7) . . . . ?
B6B B10B B12B B9B 37.3(5) . . . . ?
B6B B10B B12B B11B -100.7(5) . . . . ?
B7B B3B B4B B1B -136.5(5) . . . . ?
B7B B3B B4B B5B -100.5(5) . . . . ?
B7B B3B B4B B8B -37.4(5) . . . . ?
B7B B3B B11B B2B 136.8(5) . . . . ?
B7B B3B B11B B10B 101.0(5) . . . . ?
B7B B3B B11B B12B 37.1(4) . . . . ?
B7B B4B B5B B1B -98.1(5) . . . . ?
B7B B4B B5B B6B -61.0(7) . . . . ?
B7B B4B B5B B8B 37.6(5) . . . . ?
B7B B4B B5B B9B 1.2(7) . . . . ?
B7B B4B B8B B5B -138.2(6) . . . . ?
B7B B4B B8B B9B -100.5(6) . . . . ?
B7B B4B B8B B12B -36.2(5) . . . . ?
B7B B8B B9B B5B -102.6(6) . . . . ?
B7B B8B B9B B6B -64.6(6) . . . . ?
B7B B8B B9B B10B -0.8(7) . . . . ?
B7B B8B B9B B12B 36.9(5) . . . . ?
B7B B8B B12B B9B -139.0(6) . . . . ?
B7B B8B B12B B10B -101.1(6) . . . . ?
B7B B8B B12B B11B -37.8(5) . . . . ?
B7B B11B B12B B8B 38.3(5) . . . . ?
B7B B11B B12B B9B 102.1(6) . . . . ?
B7B B11B B12B B10B 139.6(5) . . . . ?
B8B B4B B5B B1B -135.7(6) . . . . ?
B8B B4B B5B B6B -98.6(6) . . . . ?
B8B B4B B5B B9B -36.4(5) . . . . ?
B8B B4B B7B B3B 138.1(5) . . . . ?
B8B B4B B7B B11B 99.2(5) . . . . ?
B8B B4B B7B B12B 35.4(5) . . . . ?
B8B B5B B6B B1B -98.2(6) . . . . ?
B8B B5B B6B B2B -62.4(6) . . . . ?
B8B B5B B6B B9B 37.7(5) . . . . ?
B8B B5B B6B B10B 0.4(7) . . . . ?
B8B B5B B9B B6B -137.1(6) . . . . ?
B8B B5B B9B B10B -99.8(6) . . . . ?
B8B B5B B9B B12B -36.1(5) . . . . ?
B8B B7B B11B B2B 62.5(6) . . . . ?
B8B B7B B11B B3B 100.8(5) . . . . ?
B8B B7B B11B B10B -1.1(6) . . . . ?
B8B B7B B11B B12B -37.7(5) . . . . ?
B8B B7B B12B B9B 37.2(5) . . . . ?
B8B B7B B12B B10B 101.1(6) . . . . ?
B8B B7B B12B B11B 137.2(5) . . . . ?
B8B B9B B10B B2B -61.2(6) . . . . ?
B8B B9B B10B B6B -100.0(6) . . . . ?
B8B B9B B10B B11B 0.1(7) . . . . ?
B8B B9B B10B B12B 37.4(5) . . . . ?
B8B B9B B12B B7B -37.3(5) . . . . ?
B8B B9B B12B B10B -137.8(6) . . . . ?
B8B B9B B12B B11B -100.3(6) . . . . ?
B9B B5B B6B B1B -135.9(6) . . . . ?
B9B B5B B6B B2B -100.2(5) . . . . ?
B9B B5B B6B B10B -37.3(5) . . . . ?
B9B B5B B8B B4B 138.9(6) . . . . ?
B9B B5B B8B B7B 100.8(6) . . . . ?
B9B B5B B8B B12B 36.7(5) . . . . ?
B9B B6B B10B B2B -135.3(5) . . . . ?
B9B B6B B10B B11B -100.4(5) . . . . ?
B9B B6B B10B B12B -37.5(5) . . . . ?
B9B B8B B12B B7B 139.0(6) . . . . ?
B9B B8B B12B B10B 37.9(5) . . . . ?
B9B B8B B12B B11B 101.1(6) . . . . ?
B9B B10B B11B B2B -97.6(5) . . . . ?
B9B B10B B11B B3B -61.9(6) . . . . ?
B9B B10B B11B B7B 0.6(6) . . . . ?
B9B B10B B11B B12B 37.2(5) . . . . ?
B9B B10B B12B B7B -102.1(6) . . . . ?
B9B B10B B12B B8B -38.0(5) . . . . ?
B9B B10B B12B B11B -138.1(6) . . . . ?
B10B B2B B3B B1B -103.1(5) . . . . ?
B10B B2B B3B B4B -66.0(5) . . . . ?
B10B B2B B3B B7B -1.8(6) . . . . ?
B10B B2B B3B B11B 36.4(4) . . . . ?
B10B B2B B6B B1B 139.7(5) . . . . ?
B10B B2B B6B B5B 103.4(5) . . . . ?
B10B B2B B6B B9B 39.5(4) . . . . ?
B10B B2B B11B B3B -140.7(4) . . . . ?
B10B B2B B11B B7B -103.2(5) . . . . ?
B10B B2B B11B B12B -40.0(4) . . . . ?
B10B B6B B9B B5B 138.8(6) . . . . ?
B10B B6B B9B B8B 100.9(5) . . . . ?
B10B B6B B9B B12B 38.2(5) . . . . ?
B10B B9B B12B B7B 100.5(6) . . . . ?
B10B B9B B12B B8B 137.8(6) . . . . ?
B10B B9B B12B B11B 37.4(5) . . . . ?
B10B B11B B12B B7B -139.6(5) . . . . ?
B10B B11B B12B B8B -101.3(6) . . . . ?
B10B B11B B12B B9B -37.5(5) . . . . ?
B11B B2B B3B B1B -139.6(5) . . . . ?
B11B B2B B3B B4B -102.5(4) . . . . ?
B11B B2B B3B B7B -38.3(4) . . . . ?
B11B B2B B6B B1B 103.0(5) . . . . ?
B11B B2B B6B B5B 66.6(6) . . . . ?
B11B B2B B6B B9B 2.8(6) . . . . ?
B11B B2B B6B B10B -36.7(4) . . . . ?
B11B B2B B10B B6B 140.2(5) . . . . ?
B11B B2B B10B B9B 101.4(5) . . . . ?
B11B B2B B10B B12B 39.4(5) . . . . ?
B11B B3B B4B B1B -98.1(5) . . . . ?
B11B B3B B4B B5B -62.0(6) . . . . ?
B11B B3B B4B B7B 38.5(4) . . . . ?
B11B B3B B4B B8B 1.1(6) . . . . ?
B11B B3B B7B B4B -137.2(5) . . . . ?
B11B B3B B7B B8B -100.4(5) . . . . ?
B11B B3B B7B B12B -37.5(5) . . . . ?
B11B B7B B8B B4B -101.9(5) . . . . ?
B11B B7B B8B B5B -63.5(6) . . . . ?
B11B B7B B8B B9B 1.2(6) . . . . ?
B11B B7B B8B B12B 38.1(5) . . . . ?
B11B B7B B12B B8B -137.2(5) . . . . ?
B11B B7B B12B B9B -100.0(5) . . . . ?
B11B B7B B12B B10B -36.2(5) . . . . ?
B11B B10B B12B B7B 36.0(5) . . . . ?
B11B B10B B12B B8B 100.1(6) . . . . ?
B11B B10B B12B B9B 138.1(6) . . . . ?
B12B B7B B8B B4B -140.0(5) . . . . ?
B12B B7B B8B B5B -101.6(6) . . . . ?
B12B B7B B8B B9B -36.9(5) . . . . ?
B12B B7B B11B B2B 100.2(5) . . . . ?
B12B B7B B11B B3B 138.5(5) . . . . ?
B12B B7B B11B B10B 36.5(5) . . . . ?
B12B B8B B9B B5B -139.5(6) . . . . ?
B12B B8B B9B B6B -101.5(5) . . . . ?
B12B B8B B9B B10B -37.7(5) . . . . ?
B12B B9B B10B B2B -98.6(5) . . . . ?
B12B B9B B10B B6B -137.5(6) . . . . ?
B12B B9B B10B B11B -37.3(5) . . . . ?
B12B B10B B11B B2B -134.8(5) . . . . ?
B12B B10B B11B B3B -99.1(5) . . . . ?
B12B B10B B11B B7B -36.6(5) . . . . ?
O1A C1A C2A C3A 150.6(12) . . . . ?
O1A B1A B2A O2A -0.3(9) . . . . ?
O1A B1A B2A B7A 143.5(7) . . . . ?
O1A B1A B2A B11A -152.0(8) . . . . ?
O1A B1A B2A B3A 105.8(7) . . . . ?
O1A B1A B2A B6A -114.8(8) . . . . ?
O1A B1A B3A B7A -129.1(7) . . . . ?
O1A B1A B3A B2A -91.3(7) . . . . ?
O1A B1A B3A B8A 166.5(7) . . . . ?
O1A B1A B3A B4A 128.2(8) . . . . ?
O1A B1A B4A B9A 169.4(10) . . . . ?
O1A B1A B4A B8A -127.6(10) . . . . ?
O1A B1A B4A B3A -89.2(11) . . . . ?
O1A B1A B4A B5A 130.7(12) . . . . ?
O1A B1A B5A B9A -160.6(11) . . . . ?
O1A B1A B5A B10A 136.9(11) . . . . ?
O1A B1A B5A B4A -122.2(12) . . . . ?
O1A B1A B5A B6A 97.1(12) . . . . ?
O1A B1A B6A B11A 123.8(9) . . . . ?
O1A B1A B6A B2A 87.7(8) . . . . ?
O1A B1A B6A B10A -172.5(8) . . . . ?
O1A B1A B6A B5A -132.2(9) . . . . ?
O2A C1A C2A C3A -25.6(19) . . . . ?
O2A B2A B3A B1A 93.5(8) . . . . ?
O2A B2A B3A B7A -128.9(9) . . . . ?
O2A B2A B3A B8A -169.2(7) . . . . ?
O2A B2A B3A B4A 127.4(8) . . . . ?
O2A B2A B6A B1A -88.9(8) . . . . ?
O2A B2A B6A B11A 132.8(10) . . . . ?
O2A B2A B6A B10A 172.4(8) . . . . ?
O2A B2A B6A B5A -124.0(8) . . . . ?
O1C C1C C2C C3C 110(3) . . . . ?
O1C B1C B2C O2C 1(2) . . . . ?
O1C B1C B2C B3C 122(2) . . . . ?
O1C B1C B2C B7C 159.9(19) . . . . ?
O1C B1C B2C B11C -136.4(19) . . . . ?
O1C B1C B2C B6C -97.8(19) . . . . ?
O1C B1C B3C B2C -88(2) . . . . ?
O1C B1C B3C B7C -126(2) . . . . ?
O1C B1C B3C B8C 170.1(19) . . . . ?
O1C B1C B3C B4C 133(2) . . . . ?
O1C B1C B4C B3C -110(3) . . . . ?
O1C B1C B4C B8C -148(3) . . . . ?
O1C B1C B4C B9C 147(3) . . . . ?
O1C B1C B4C B5C 109(3) . . . . ?
O1C B1C B5C B4C -133(2) . . . . ?
O1C B1C B5C B9C -170.2(19) . . . . ?
O1C B1C B5C B10C 127(2) . . . . ?
O1C B1C B5C B6C 87(2) . . . . ?
O1C B1C B6C B2C 99.4(18) . . . . ?
O1C B1C B6C B10C -160.7(17) . . . . ?
O1C B1C B6C B5C -121.1(19) . . . . ?
O1C B1C B6C B11C 136.8(18) . . . . ?
O2C C1C C2C C3C -98(5) . . . . ?
O2C B2C B3C B1C 77(2) . . . . ?
O2C B2C B3C B7C -146(2) . . . . ?
O2C B2C B3C B8C 175.5(19) . . . . ?
O2C B2C B3C B4C 112(2) . . . . ?
O2C B2C B7C B3C 94(4) . . . . ?
O2C B2C B7C B8C 132(4) . . . . ?
O2C B2C B7C B11C -127(4) . . . . ?
O2C B2C B7C B12C -166(4) . . . . ?
O2C B2C B11C B7C 146(2) . . . . ?
O2C B2C B11C B10C -112(2) . . . . ?
O2C B2C B11C B6C -73(2) . . . . ?
O2C B2C B11C B12C -175(2) . . . . ?
O2C B2C B6C B1C -87.9(16) . . . . ?
O2C B2C B6C B10C 173.9(16) . . . . ?
O2C B2C B6C B5C -123.5(17) . . . . ?
O2C B2C B6C B11C 135.6(18) . . . . ?
C4C C3C C2C C1C 63(3) . . . . ?
C1A O1A B1A B2A 2.2(10) . . . . ?
C1A O1A B1A B3A 65.0(10) . . . . ?
C1A O1A B1A B4A 131.9(10) . . . . ?
C1A O1A B1A B5A -135.7(12) . . . . ?
C1A O1A B1A B6A -62.3(11) . . . . ?
C1A O2A B2A B1A -1.7(10) . . . . ?
C1A O2A B2A B7A -131.9(10) . . . . ?
C1A O2A B2A B11A 135.2(12) . . . . ?
C1A O2A B2A B3A -65.8(10) . . . . ?
C1A O2A B2A B6A 61.2(10) . . . . ?
C1A C2A C3A C4A -77(2) . . . . ?
C1C O1C B1C B2C 0(3) . . . . ?
C1C O1C B1C B3C 64(3) . . . . ?
C1C O1C B1C B4C 148(3) . . . . ?
C1C O1C B1C B5C -128(3) . . . . ?
C1C O1C B1C B6C -64(3) . . . . ?
C1C O2C B2C B1C -3(3) . . . . ?
C1C O2C B2C B3C -62(3) . . . . ?
C1C O2C B2C B7C -139(4) . . . . ?
C1C O2C B2C B11C 115(3) . . . . ?
C1C O2C B2C B6C 58(3) . . . . ?
C17A N1 C5 C6 39.3(6) . . . . ?
C17A N1 C9 C10 -167.2(5) . . . . ?
C17A N1 C13 C14A 62.0(5) . . . . ?
C17A C18A C19A C20A 178.4(9) . . . . ?
C19A C18A C17A N1 -180.0(7) . . . . ?
B1A O1A C1A O2A -4.0(14) . . . . ?
B1A O1A C1A C2A 179.8(11) . . . . ?
B1A B2A B3A B7A 137.6(7) . . . . ?
B1A B2A B3A B8A 97.3(7) . . . . ?
B1A B2A B3A B4A 33.9(6) . . . . ?
B1A B2A B6A B11A -138.3(8) . . . . ?
B1A B2A B6A B10A -98.7(8) . . . . ?
B1A B2A B6A B5A -35.1(7) . . . . ?
B1A B3A B4A B9A 100.0(9) . . . . ?
B1A B3A B4A B8A 136.8(7) . . . . ?
B1A B3A B4A B5A 36.1(7) . . . . ?
B1A B4A B5A B9A 136.3(9) . . . . ?
B1A B4A B5A B10A 98.7(8) . . . . ?
B1A B4A B5A B6A 35.6(7) . . . . ?
B1A B5A B6A B11A 95.9(8) . . . . ?
B1A B5A B6A B2A 33.8(6) . . . . ?
B1A B5A B6A B10A 134.6(8) . . . . ?
B9A B8A B3A B1A -0.1(10) . . . . ?
B9A B8A B3A B7A -100.0(9) . . . . ?
B9A B8A B3A B2A -60.0(9) . . . . ?
B9A B8A B3A B4A 37.0(7) . . . . ?
B9A B8A B12A B7A 138.0(9) . . . . ?
B9A B8A B12A B11A 99.5(10) . . . . ?
B9A B8A B12A B10A 36.2(8) . . . . ?
B9A B8A B4A B1A -99.6(9) . . . . ?
B9A B8A B4A B3A -138.7(9) . . . . ?
B9A B8A B4A B5A -36.2(8) . . . . ?
B9A B10A B12A B7A -100.7(9) . . . . ?
B9A B10A B12A B11A -137.9(10) . . . . ?
B9A B10A B12A B8A -36.3(8) . . . . ?
B9A B10A B5A B1A 99.2(9) . . . . ?
B9A B10A B5A B4A 37.7(8) . . . . ?
B9A B10A B5A B6A 139.4(9) . . . . ?
B9A B10A B6A B1A 3.1(11) . . . . ?
B9A B10A B6A B11A 101.0(11) . . . . ?
B9A B10A B6A B2A 62.3(11) . . . . ?
B9A B10A B6A B5A -36.7(8) . . . . ?
B9A B4A B5A B1A -136.3(9) . . . . ?
B9A B4A B5A B10A -37.6(8) . . . . ?
B9A B4A B5A B6A -100.7(9) . . . . ?
B9A B5A B6A B1A -98.3(8) . . . . ?
B9A B5A B6A B11A -2.4(10) . . . . ?
B9A B5A B6A B2A -64.5(9) . . . . ?
B9A B5A B6A B10A 36.3(8) . . . . ?
B7A B11A B2A O2A 123.1(14) . . . . ?
B7A B11A B2A B1A -101.6(7) . . . . ?
B7A B11A B2A B3A -35.9(7) . . . . ?
B7A B11A B2A B6A -139.2(8) . . . . ?
B7A B11A B10A B9A 1.6(12) . . . . ?
B7A B11A B10A B12A -36.3(8) . . . . ?
B7A B11A B10A B5A 65.5(10) . . . . ?
B7A B11A B10A B6A 103.1(9) . . . . ?
B7A B11A B12A B9A 101.6(8) . . . . ?
B7A B11A B12A B8A 38.8(7) . . . . ?
B7A B11A B12A B10A 138.8(9) . . . . ?
B7A B11A B6A B1A 2.2(11) . . . . ?
B7A B11A B6A B2A 37.2(7) . . . . ?
B7A B11A B6A B10A -98.6(10) . . . . ?
B7A B11A B6A B5A -60.2(10) . . . . ?
B7A B2A B3A B1A -137.6(7) . . . . ?
B7A B2A B3A B8A -40.2(7) . . . . ?
B7A B2A B3A B4A -103.7(7) . . . . ?
B7A B2A B6A B1A 101.2(7) . . . . ?
B7A B2A B6A B11A -37.1(7) . . . . ?
B7A B2A B6A B10A 2.5(10) . . . . ?
B7A B2A B6A B5A 66.1(8) . . . . ?
B7A B8A B3A B1A 99.9(7) . . . . ?
B7A B8A B3A B2A 40.0(7) . . . . ?
B7A B8A B3A B4A 137.1(7) . . . . ?
B7A B8A B12A B9A -138.0(9) . . . . ?
B7A B8A B12A B11A -38.5(7) . . . . ?
B7A B8A B12A B10A -101.9(8) . . . . ?
B7A B8A B4A B1A 1.5(9) . . . . ?
B7A B8A B4A B9A 101.0(9) . . . . ?
B7A B8A B4A B3A -37.6(6) . . . . ?
B7A B8A B4A B5A 64.8(8) . . . . ?
B7A B3A B4A B1A -97.5(7) . . . . ?
B7A B3A B4A B9A 2.5(10) . . . . ?
B7A B3A B4A B8A 39.3(7) . . . . ?
B7A B3A B4A B5A -61.4(9) . . . . ?
B1C O1C C1C O2C -2(4) . . . . ?
B1C O1C C1C C2C 160(2) . . . . ?
B1C B2C B3C B7C 137.3(10) . . . . ?
B1C B2C B3C B8C 98.4(10) . . . . ?
B1C B2C B3C B4C 35.3(9) . . . . ?
B1C B2C B7C B3C -39.1(10) . . . . ?
B1C B2C B7C B8C -1.5(14) . . . . ?
B1C B2C B7C B11C 99.9(11) . . . . ?
B1C B2C B7C B12C 60.9(14) . . . . ?
B1C B2C B11C B7C -102.0(11) . . . . ?
B1C B2C B11C B10C 0.2(12) . . . . ?
B1C B2C B11C B6C 38.9(9) . . . . ?
B1C B2C B11C B12C -62.9(11) . . . . ?
B1C B2C B6C B10C -98.2(10) . . . . ?
B1C B2C B6C B5C -35.6(10) . . . . ?
B1C B2C B6C B11C -136.6(10) . . . . ?
B1C B3C B7C B2C 36.6(10) . . . . ?
B1C B3C B7C B8C -100.6(11) . . . . ?
B1C B3C B7C B11C 0.5(14) . . . . ?
B1C B3C B7C B12C -62.8(13) . . . . ?
B1C B3C B8C B7C 99.7(11) . . . . ?
B1C B3C B8C B4C -37.3(9) . . . . ?
B1C B3C B8C B9C -0.7(13) . . . . ?
B1C B3C B8C B12C 61.7(12) . . . . ?
B1C B3C B4C B8C 137.6(10) . . . . ?
B1C B3C B4C B9C 99.3(12) . . . . ?
B1C B3C B4C B5C 35.2(10) . . . . ?
B1C B4C B9C B8C 100.8(12) . . . . ?
B1C B4C B9C B10C 0.7(15) . . . . ?
B1C B4C B9C B5C -37.7(11) . . . . ?
B1C B4C B9C B12C 63.2(14) . . . . ?
B1C B4C B5C B9C 137.4(11) . . . . ?
B1C B4C B5C B10C 98.7(11) . . . . ?
B1C B4C B5C B6C 35.6(10) . . . . ?
B1C B5C B6C B2C 34.5(10) . . . . ?
B1C B5C B6C B10C 134.8(10) . . . . ?
B1C B5C B6C B11C 96.2(11) . . . . ?
B11A B7A B2A O2A -131.1(11) . . . . ?
B11A B7A B2A B1A 100.9(8) . . . . ?
B11A B7A B2A B3A 139.8(8) . . . . ?
B11A B7A B2A B6A 36.7(7) . . . . ?
B11A B7A B8A B9A 0.8(9) . . . . ?
B11A B7A B8A B3A -100.3(7) . . . . ?
B11A B7A B8A B12A 38.4(7) . . . . ?
B11A B7A B8A B4A -62.3(8) . . . . ?
B11A B7A B3A B1A 0.6(9) . . . . ?
B11A B7A B3A B2A -35.4(7) . . . . ?
B11A B7A B3A B8A 100.5(8) . . . . ?
B11A B7A B3A B4A 61.7(9) . . . . ?
B11A B7A B12A B9A -99.8(10) . . . . ?
B11A B7A B12A B8A -137.2(8) . . . . ?
B11A B7A B12A B10A -37.0(8) . . . . ?
B11A B2A B3A B1A -101.0(8) . . . . ?
B11A B2A B3A B7A 36.6(7) . . . . ?
B11A B2A B3A B8A -3.7(9) . . . . ?
B11A B2A B3A B4A -67.1(9) . . . . ?
B11A B2A B6A B1A 138.3(8) . . . . ?
B11A B2A B6A B10A 39.6(8) . . . . ?
B11A B2A B6A B5A 103.2(9) . . . . ?
B11A B10A B12A B9A 137.9(10) . . . . ?
B11A B10A B12A B7A 37.2(8) . . . . ?
B11A B10A B12A B8A 101.6(9) . . . . ?
B11A B10A B5A B1A -2.4(11) . . . . ?
B11A B10A B5A B9A -101.6(11) . . . . ?
B11A B10A B5A B4A -63.9(10) . . . . ?
B11A B10A B5A B6A 37.8(7) . . . . ?
B11A B10A B6A B1A -97.9(8) . . . . ?
B11A B10A B6A B2A -38.6(8) . . . . ?
B11A B10A B6A B5A -137.7(9) . . . . ?
B2A O2A C1A O1A 3.8(14) . . . . ?
B2A O2A C1A C2A 179.9(11) . . . . ?
B2A B1A B3A B7A -37.9(6) . . . . ?
B2A B1A B3A B8A -102.2(7) . . . . ?
B2A B1A B3A B4A -140.5(7) . . . . ?
B2A B1A B4A B9A -64.8(10) . . . . ?
B2A B1A B4A B8A -1.8(10) . . . . ?
B2A B1A B4A B3A 36.6(7) . . . . ?
B2A B1A B4A B5A -103.6(8) . . . . ?
B2A B1A B5A B9A 64.5(10) . . . . ?
B2A B1A B5A B10A 2.0(10) . . . . ?
B2A B1A B5A B4A 102.9(8) . . . . ?
B2A B1A B5A B6A -37.8(7) . . . . ?
B2A B1A B6A B11A 36.1(7) . . . . ?
B2A B1A B6A B10A 99.8(8) . . . . ?
B2A B1A B6A B5A 140.1(7) . . . . ?
B2A B7A B11A B10A -99.7(9) . . . . ?
B2A B7A B11A B12A -136.3(8) . . . . ?
B2A B7A B11A B6A -37.6(8) . . . . ?
B2A B7A B8A B9A 62.5(9) . . . . ?
B2A B7A B8A B3A -38.6(6) . . . . ?
B2A B7A B8A B12A 100.0(8) . . . . ?
B2A B7A B8A B4A -0.6(9) . . . . ?
B2A B7A B3A B1A 36.0(6) . . . . ?
B2A B7A B3A B8A 135.9(7) . . . . ?
B2A B7A B3A B4A 97.1(7) . . . . ?
B2A B7A B12A B9A -61.8(9) . . . . ?
B2A B7A B12A B11A 38.0(7) . . . . ?
B2A B7A B12A B8A -99.2(7) . . . . ?
B2A B7A B12A B10A 1.0(10) . . . . ?
B2A B11A B10A B9A -61.9(11) . . . . ?
B2A B11A B10A B12A -99.8(9) . . . . ?
B2A B11A B10A B5A 2.0(11) . . . . ?
B2A B11A B10A B6A 39.6(8) . . . . ?
B2A B11A B12A B9A 62.8(10) . . . . ?
B2A B11A B12A B7A -38.8(8) . . . . ?
B2A B11A B12A B8A -0.1(11) . . . . ?
B2A B11A B12A B10A 99.9(9) . . . . ?
B2A B11A B6A B1A -35.0(7) . . . . ?
B2A B11A B6A B10A -135.8(9) . . . . ?
B2A B11A B6A B5A -97.4(8) . . . . ?
B2A B3A B4A B1A -33.5(6) . . . . ?
B2A B3A B4A B9A 66.5(9) . . . . ?
B2A B3A B4A B8A 103.3(7) . . . . ?
B2A B3A B4A B5A 2.6(9) . . . . ?
B8A B9A B10A B11A -1.1(13) . . . . ?
B8A B9A B10A B12A 36.9(8) . . . . ?
B8A B9A B10A B5A -101.3(10) . . . . ?
B8A B9A B10A B6A -65.0(11) . . . . ?
B8A B9A B12A B7A -38.0(7) . . . . ?
B8A B9A B12A B11A -101.7(9) . . . . ?
B8A B9A B12A B10A -139.1(10) . . . . ?
B8A B9A B4A B1A 101.2(8) . . . . ?
B8A B9A B4A B3A 36.7(7) . . . . ?
B8A B9A B4A B5A 139.9(9) . . . . ?
B8A B9A B5A B1A 1.5(11) . . . . ?
B8A B9A B5A B10A 101.4(11) . . . . ?
B8A B9A B5A B4A -36.2(8) . . . . ?
B8A B9A B5A B6A 65.2(10) . . . . ?
B8A B7A B11A B2A 98.3(7) . . . . ?
B8A B7A B11A B10A -1.5(10) . . . . ?
B8A B7A B11A B12A -38.0(7) . . . . ?
B8A B7A B11A B6A 60.7(10) . . . . ?
B8A B7A B2A O2A 127.6(10) . . . . ?
B8A B7A B2A B1A -0.4(9) . . . . ?
B8A B7A B2A B11A -101.3(8) . . . . ?
B8A B7A B2A B3A 38.5(6) . . . . ?
B8A B7A B2A B6A -64.7(8) . . . . ?
B8A B7A B3A B1A -99.9(7) . . . . ?
B8A B7A B3A B2A -135.9(7) . . . . ?
B8A B7A B3A B4A -38.8(7) . . . . ?
B8A B7A B12A B9A 37.4(7) . . . . ?
B8A B7A B12A B11A 137.2(8) . . . . ?
B8A B7A B12A B10A 100.2(9) . . . . ?
B8A B3A B4A B1A -136.8(7) . . . . ?
B8A B3A B4A B9A -36.8(7) . . . . ?
B8A B3A B4A B5A -100.7(8) . . . . ?
B8A B4A B5A B1A -100.2(8) . . . . ?
B8A B4A B5A B9A 36.1(8) . . . . ?
B8A B4A B5A B10A -1.6(9) . . . . ?
B8A B4A B5A B6A -64.6(9) . . . . ?
B2C O2C C1C O1C 3(5) . . . . ?
B2C O2C C1C C2C -146(3) . . . . ?
B2C B1C B3C B7C -38.2(10) . . . . ?
B2C B1C B3C B8C -102.1(11) . . . . ?
B2C B1C B3C B4C -139.7(11) . . . . ?
B2C B1C B4C B3C 36.8(11) . . . . ?
B2C B1C B4C B8C -0.7(15) . . . . ?
B2C B1C B4C B9C -66.1(15) . . . . ?
B2C B1C B4C B5C -104.1(11) . . . . ?
B2C B1C B5C B4C 101.8(11) . . . . ?
B2C B1C B5C B9C 64.4(12) . . . . ?
B2C B1C B5C B10C 1.3(13) . . . . ?
B2C B1C B5C B6C -38.3(9) . . . . ?
B2C B1C B6C B10C 99.9(10) . . . . ?
B2C B1C B6C B5C 139.4(10) . . . . ?
B2C B1C B6C B11C 37.3(9) . . . . ?
B2C B3C B7C B8C -137.2(10) . . . . ?
B2C B3C B7C B11C -36.1(10) . . . . ?
B2C B3C B7C B12C -99.4(10) . . . . ?
B2C B3C B8C B7C 38.9(9) . . . . ?
B2C B3C B8C B4C -98.0(11) . . . . ?
B2C B3C B8C B9C -61.5(12) . . . . ?
B2C B3C B8C B12C 0.9(13) . . . . ?
B2C B3C B4C B1C -34.6(10) . . . . ?
B2C B3C B4C B8C 103.0(11) . . . . ?
B2C B3C B4C B9C 64.8(14) . . . . ?
B2C B3C B4C B5C 0.6(14) . . . . ?
B2C B7C B8C B3C -37.5(10) . . . . ?
B2C B7C B8C B4C 1.0(14) . . . . ?
B2C B7C B8C B9C 63.2(13) . . . . ?
B2C B7C B8C B12C 99.6(10) . . . . ?
B2C B7C B11C B10C -100.6(11) . . . . ?
B2C B7C B11C B6C -36.3(10) . . . . ?
B2C B7C B11C B12C -136.0(10) . . . . ?
B2C B7C B12C B8C -99.8(11) . . . . ?
B2C B7C B12C B9C -61.8(13) . . . . ?
B2C B7C B12C B10C 2.9(14) . . . . ?
B2C B7C B12C B11C 38.4(11) . . . . ?
B2C B11C B6C B1C -36.4(10) . . . . ?
B2C B11C B6C B10C -136.8(10) . . . . ?
B2C B11C B6C B5C -98.4(11) . . . . ?
B2C B11C B12C B7C -39.4(8) . . . . ?
B2C B11C B12C B8C -1.8(12) . . . . ?
B2C B11C B12C B9C 63.7(11) . . . . ?
B2C B11C B12C B10C 101.4(10) . . . . ?
B10A B9A B8A B7A 0.1(11) . . . . ?
B10A B9A B8A B3A 62.7(11) . . . . ?
B10A B9A B8A B12A -37.0(9) . . . . ?
B10A B9A B8A B4A 99.7(11) . . . . ?
B10A B9A B12A B7A 101.2(9) . . . . ?
B10A B9A B12A B11A 37.4(8) . . . . ?
B10A B9A B12A B8A 139.1(10) . . . . ?
B10A B9A B4A B1A -1.0(11) . . . . ?
B10A B9A B4A B8A -102.3(10) . . . . ?
B10A B9A B4A B3A -65.5(11) . . . . ?
B10A B9A B4A B5A 37.6(8) . . . . ?
B10A B9A B5A B1A -99.8(9) . . . . ?
B10A B9A B5A B4A -137.6(9) . . . . ?
B10A B9A B5A B6A -36.2(8) . . . . ?
B10A B11A B2A O2A -136.1(13) . . . . ?
B10A B11A B2A B1A -0.8(11) . . . . ?
B10A B11A B2A B7A 100.8(10) . . . . ?
B10A B11A B2A B3A 64.8(10) . . . . ?
B10A B11A B2A B6A -38.4(7) . . . . ?
B10A B11A B12A B9A -37.1(9) . . . . ?
B10A B11A B12A B7A -138.8(9) . . . . ?
B10A B11A B12A B8A -100.0(10) . . . . ?
B10A B11A B6A B1A 100.8(9) . . . . ?
B10A B11A B6A B2A 135.8(9) . . . . ?
B10A B11A B6A B5A 38.5(8) . . . . ?
B10A B5A B6A B1A -134.6(8) . . . . ?
B10A B5A B6A B11A -38.7(8) . . . . ?
B10A B5A B6A B2A -100.8(8) . . . . ?
B3A B1A B2A O2A -106.1(8) . . . . ?
B3A B1A B2A B7A 37.7(6) . . . . ?
B3A B1A B2A B11A 102.2(8) . . . . ?
B3A B1A B2A B6A 139.4(7) . . . . ?
B3A B1A B4A B9A -101.3(8) . . . . ?
B3A B1A B4A B8A -38.4(6) . . . . ?
B3A B1A B4A B5A -140.1(7) . . . . ?
B3A B1A B5A B9A -1.7(10) . . . . ?
B3A B1A B5A B10A -64.2(9) . . . . ?
B3A B1A B5A B4A 36.8(6) . . . . ?
B3A B1A B5A B6A -103.9(7) . . . . ?
B3A B1A B6A B11A -1.8(10) . . . . ?
B3A B1A B6A B2A -37.9(6) . . . . ?
B3A B1A B6A B10A 61.8(9) . . . . ?
B3A B1A B6A B5A 102.2(8) . . . . ?
B3A B7A B11A B2A 35.8(7) . . . . ?
B3A B7A B11A B10A -64.0(10) . . . . ?
B3A B7A B11A B12A -100.5(8) . . . . ?
B3A B7A B11A B6A -1.8(11) . . . . ?
B3A B7A B2A O2A 89.2(10) . . . . ?
B3A B7A B2A B1A -38.9(6) . . . . ?
B3A B7A B2A B11A -139.8(8) . . . . ?
B3A B7A B2A B6A -103.1(7) . . . . ?
B3A B7A B8A B9A 101.1(8) . . . . ?
B3A B7A B8A B12A 138.7(8) . . . . ?
B3A B7A B8A B4A 38.0(6) . . . . ?
B3A B7A B12A B9A 0.8(10) . . . . ?
B3A B7A B12A B11A 100.7(8) . . . . ?
B3A B7A B12A B8A -36.5(7) . . . . ?
B3A B7A B12A B10A 63.7(9) . . . . ?
B3A B2A B6A B1A 37.8(6) . . . . ?
B3A B2A B6A B11A -100.5(8) . . . . ?
B3A B2A B6A B10A -60.9(9) . . . . ?
B3A B2A B6A B5A 2.7(9) . . . . ?
B3A B8A B12A B9A -101.6(9) . . . . ?
B3A B8A B12A B7A 36.4(7) . . . . ?
B3A B8A B12A B11A -2.1(11) . . . . ?
B3A B8A B12A B10A -65.5(9) . . . . ?
B3A B8A B4A B1A 39.1(6) . . . . ?
B3A B8A B4A B9A 138.7(9) . . . . ?
B3A B8A B4A B5A 102.5(8) . . . . ?
B3A B4A B5A B1A -36.7(6) . . . . ?
B3A B4A B5A B9A 99.6(9) . . . . ?
B3A B4A B5A B10A 62.0(9) . . . . ?
B3A B4A B5A B6A -1.1(9) . . . . ?
B12A B9A B8A B7A 37.1(8) . . . . ?
B12A B9A B8A B3A 99.6(9) . . . . ?
B12A B9A B8A B4A 136.6(9) . . . . ?
B12A B9A B10A B11A -37.9(8) . . . . ?
B12A B9A B10A B5A -138.2(9) . . . . ?
B12A B9A B10A B6A -101.9(9) . . . . ?
B12A B9A B4A B1A 62.6(10) . . . . ?
B12A B9A B4A B8A -38.6(8) . . . . ?
B12A B9A B4A B3A -1.9(11) . . . . ?
B12A B9A B4A B5A 101.2(10) . . . . ?
B12A B9A B5A B1A -62.3(10) . . . . ?
B12A B9A B5A B10A 37.6(8) . . . . ?
B12A B9A B5A B4A -100.1(9) . . . . ?
B12A B9A B5A B6A 1.4(11) . . . . ?
B12A B7A B11A B2A 136.3(9) . . . . ?
B12A B7A B11A B10A 36.6(9) . . . . ?
B12A B7A B11A B6A 98.7(10) . . . . ?
B12A B7A B2A O2A -169.9(9) . . . . ?
B12A B7A B2A B1A 62.1(9) . . . . ?
B12A B7A B2A B11A -38.8(7) . . . . ?
B12A B7A B2A B3A 101.0(8) . . . . ?
B12A B7A B2A B6A -2.2(9) . . . . ?
B12A B7A B8A B9A -37.5(8) . . . . ?
B12A B7A B8A B3A -138.7(8) . . . . ?
B12A B7A B8A B4A -100.7(8) . . . . ?
B12A B7A B3A B1A -63.1(8) . . . . ?
B12A B7A B3A B2A -99.2(8) . . . . ?
B12A B7A B3A B8A 36.8(7) . . . . ?
B12A B7A B3A B4A -2.0(9) . . . . ?
B12A B11A B2A O2A 161.4(12) . . . . ?
B12A B11A B2A B1A -63.4(10) . . . . ?
B12A B11A B2A B7A 38.2(8) . . . . ?
B12A B11A B2A B3A 2.3(10) . . . . ?
B12A B11A B2A B6A -100.9(9) . . . . ?
B12A B11A B10A B9A 37.9(8) . . . . ?
B12A B11A B10A B5A 101.8(9) . . . . ?
B12A B11A B10A B6A 139.4(9) . . . . ?
B12A B11A B6A B1A 64.8(10) . . . . ?
B12A B11A B6A B2A 99.8(9) . . . . ?
B12A B11A B6A B10A -36.0(8) . . . . ?
B12A B11A B6A B5A 2.5(11) . . . . ?
B12A B8A B3A B1A 63.4(9) . . . . ?
B12A B8A B3A B7A -36.5(7) . . . . ?
B12A B8A B3A B2A 3.6(9) . . . . ?
B12A B8A B3A B4A 100.6(8) . . . . ?
B12A B8A B4A B1A -60.9(9) . . . . ?
B12A B8A B4A B9A 38.7(8) . . . . ?
B12A B8A B4A B3A -100.0(8) . . . . ?
B12A B8A B4A B5A 2.5(10) . . . . ?
B12A B10A B5A B1A 61.5(9) . . . . ?
B12A B10A B5A B9A -37.7(8) . . . . ?
B12A B10A B5A B4A 0.1(10) . . . . ?
B12A B10A B5A B6A 101.8(9) . . . . ?
B12A B10A B6A B1A -61.1(10) . . . . ?
B12A B10A B6A B11A 36.8(8) . . . . ?
B12A B10A B6A B2A -1.8(11) . . . . ?
B12A B10A B6A B5A -100.9(9) . . . . ?
B3C B1C B2C O2C -120.3(19) . . . . ?
B3C B1C B2C B7C 38.2(10) . . . . ?
B3C B1C B2C B11C 101.9(10) . . . . ?
B3C B1C B2C B6C 140.5(10) . . . . ?
B3C B1C B4C B8C -37.5(10) . . . . ?
B3C B1C B4C B9C -102.9(12) . . . . ?
B3C B1C B4C B5C -140.9(11) . . . . ?
B3C B1C B5C B4C 36.1(9) . . . . ?
B3C B1C B5C B9C -1.2(13) . . . . ?
B3C B1C B5C B10C -64.3(13) . . . . ?
B3C B1C B5C B6C -103.9(12) . . . . ?
B3C B1C B6C B2C -36.7(11) . . . . ?
B3C B1C B6C B10C 63.2(14) . . . . ?
B3C B1C B6C B5C 102.7(12) . . . . ?
B3C B1C B6C B11C 0.6(14) . . . . ?
B3C B2C B7C B8C 37.6(10) . . . . ?
B3C B2C B7C B11C 139.0(10) . . . . ?
B3C B2C B7C B12C 100.0(11) . . . . ?
B3C B2C B11C B7C -36.7(9) . . . . ?
B3C B2C B11C B10C 65.5(11) . . . . ?
B3C B2C B11C B6C 104.2(11) . . . . ?
B3C B2C B11C B12C 2.3(12) . . . . ?
B3C B2C B6C B1C 36.9(10) . . . . ?
B3C B2C B6C B10C -61.3(14) . . . . ?
B3C B2C B6C B5C 1.3(14) . . . . ?
B3C B2C B6C B11C -99.7(11) . . . . ?
B3C B7C B8C B4C 38.5(10) . . . . ?
B3C B7C B8C B9C 100.8(11) . . . . ?
B3C B7C B8C B12C 137.1(10) . . . . ?
B3C B7C B11C B2C 36.2(10) . . . . ?
B3C B7C B11C B10C -64.4(13) . . . . ?
B3C B7C B11C B6C -0.1(13) . . . . ?
B3C B7C B11C B12C -99.8(11) . . . . ?
B3C B7C B12C B8C -37.8(10) . . . . ?
B3C B7C B12C B9C 0.3(13) . . . . ?
B3C B7C B12C B10C 64.9(13) . . . . ?
B3C B7C B12C B11C 100.4(11) . . . . ?
B3C B8C B4C B1C 37.8(9) . . . . ?
B3C B8C B4C B9C 138.7(10) . . . . ?
B3C B8C B4C B5C 101.0(12) . . . . ?
B3C B8C B9C B4C -37.2(9) . . . . ?
B3C B8C B9C B10C 62.8(12) . . . . ?
B3C B8C B9C B5C 0.0(12) . . . . ?
B3C B8C B9C B12C 99.4(10) . . . . ?
B3C B8C B12C B7C 37.8(9) . . . . ?
B3C B8C B12C B9C -101.1(11) . . . . ?
B3C B8C B12C B10C -63.5(12) . . . . ?
B3C B8C B12C B11C 0.5(13) . . . . ?
B3C B4C B9C B8C 37.1(11) . . . . ?
B3C B4C B9C B10C -63.1(14) . . . . ?
B3C B4C B9C B5C -101.5(12) . . . . ?
B3C B4C B9C B12C -0.5(15) . . . . ?
B3C B4C B5C B1C -35.4(10) . . . . ?
B3C B4C B5C B9C 102.0(12) . . . . ?
B3C B4C B5C B10C 63.3(14) . . . . ?
B3C B4C B5C B6C 0.2(14) . . . . ?
B7C B2C B3C B1C -137.3(10) . . . . ?
B7C B2C B3C B8C -39.0(9) . . . . ?
B7C B2C B3C B4C -102.1(11) . . . . ?
B7C B2C B11C B10C 102.2(9) . . . . ?
B7C B2C B11C B6C 140.9(10) . . . . ?
B7C B2C B11C B12C 39.1(8) . . . . ?
B7C B2C B6C B1C 101.1(12) . . . . ?
B7C B2C B6C B10C 2.9(15) . . . . ?
B7C B2C B6C B5C 65.4(14) . . . . ?
B7C B2C B6C B11C -35.5(10) . . . . ?
B7C B3C B8C B4C -137.0(10) . . . . ?
B7C B3C B8C B9C -100.4(9) . . . . ?
B7C B3C B8C B12C -38.0(8) . . . . ?
B7C B3C B4C B1C -98.7(12) . . . . ?
B7C B3C B4C B8C 38.9(10) . . . . ?
B7C B3C B4C B9C 0.7(15) . . . . ?
B7C B3C B4C B5C -63.5(14) . . . . ?
B7C B8C B4C B1C -0.2(14) . . . . ?
B7C B8C B4C B3C -38.0(10) . . . . ?
B7C B8C B4C B9C 100.6(10) . . . . ?
B7C B8C B4C B5C 63.0(14) . . . . ?
B7C B8C B9C B4C -100.0(11) . . . . ?
B7C B8C B9C B10C 0.0(14) . . . . ?
B7C B8C B9C B5C -62.8(12) . . . . ?
B7C B8C B9C B12C 36.6(9) . . . . ?
B7C B8C B12C B9C -139.0(10) . . . . ?
B7C B8C B12C B10C -101.3(10) . . . . ?
B7C B8C B12C B11C -37.3(9) . . . . ?
B7C B11C B6C B1C -0.3(13) . . . . ?
B7C B11C B6C B2C 36.1(10) . . . . ?
B7C B11C B6C B10C -100.7(10) . . . . ?
B7C B11C B6C B5C -62.3(12) . . . . ?
B7C B11C B12C B8C 37.6(9) . . . . ?
B7C B11C B12C B9C 103.1(11) . . . . ?
B7C B11C B12C B10C 140.8(10) . . . . ?
B4A B1A B2A O2A -142.5(8) . . . . ?
B4A B1A B2A B7A 1.4(10) . . . . ?
B4A B1A B2A B11A 65.8(9) . . . . ?
B4A B1A B2A B3A -36.4(7) . . . . ?
B4A B1A B2A B6A 103.1(8) . . . . ?
B4A B1A B3A B7A 102.7(7) . . . . ?
B4A B1A B3A B2A 140.5(7) . . . . ?
B4A B1A B3A B8A 38.3(7) . . . . ?
B4A B1A B5A B9A -38.4(7) . . . . ?
B4A B1A B5A B10A -100.9(8) . . . . ?
B4A B1A B5A B6A -140.7(7) . . . . ?
B4A B1A B6A B11A -67.5(9) . . . . ?
B4A B1A B6A B2A -103.6(8) . . . . ?
B4A B1A B6A B10A -3.8(10) . . . . ?
B4A B1A B6A B5A 36.5(7) . . . . ?
B4A B9A B8A B7A -99.5(7) . . . . ?
B4A B9A B8A B3A -37.0(7) . . . . ?
B4A B9A B8A B12A -136.6(9) . . . . ?
B4A B9A B10A B11A 62.6(12) . . . . ?
B4A B9A B10A B12A 100.6(10) . . . . ?
B4A B9A B10A B5A -37.7(8) . . . . ?
B4A B9A B10A B6A -1.3(12) . . . . ?
B4A B9A B12A B7A 0.7(11) . . . . ?
B4A B9A B12A B11A -63.1(10) . . . . ?
B4A B9A B12A B8A 38.6(7) . . . . ?
B4A B9A B12A B10A -100.5(10) . . . . ?
B4A B9A B5A B1A 37.8(7) . . . . ?
B4A B9A B5A B10A 137.6(9) . . . . ?
B4A B9A B5A B6A 101.5(8) . . . . ?
B4A B8A B3A B1A -37.2(7) . . . . ?
B4A B8A B3A B7A -137.1(7) . . . . ?
B4A B8A B3A B2A -97.1(8) . . . . ?
B4A B8A B12A B9A -38.6(8) . . . . ?
B4A B8A B12A B7A 99.5(7) . . . . ?
B4A B8A B12A B11A 60.9(10) . . . . ?
B4A B8A B12A B10A -2.4(10) . . . . ?
B4A B5A B6A B1A -34.8(7) . . . . ?
B4A B5A B6A B11A 61.2(9) . . . . ?
B4A B5A B6A B2A -0.9(9) . . . . ?
B4A B5A B6A B10A 99.8(9) . . . . ?
B8C B3C B7C B2C 137.2(10) . . . . ?
B8C B3C B7C B11C 101.1(10) . . . . ?
B8C B3C B7C B12C 37.8(9) . . . . ?
B8C B3C B4C B1C -137.6(10) . . . . ?
B8C B3C B4C B9C -38.2(11) . . . . ?
B8C B3C B4C B5C -102.4(12) . . . . ?
B8C B7C B11C B2C 98.8(11) . . . . ?
B8C B7C B11C B10C -1.8(13) . . . . ?
B8C B7C B11C B6C 62.6(12) . . . . ?
B8C B7C B11C B12C -37.2(9) . . . . ?
B8C B7C B12C B9C 38.0(10) . . . . ?
B8C B7C B12C B10C 102.7(11) . . . . ?
B8C B7C B12C B11C 138.2(10) . . . . ?
B8C B4C B9C B10C -100.2(11) . . . . ?
B8C B4C B9C B5C -138.6(10) . . . . ?
B8C B4C B9C B12C -37.6(9) . . . . ?
B8C B4C B5C B1C -98.9(12) . . . . ?
B8C B4C B5C B9C 38.4(11) . . . . ?
B8C B4C B5C B10C -0.3(15) . . . . ?
B8C B4C B5C B6C -63.4(14) . . . . ?
B8C B9C B10C B5C -100.9(11) . . . . ?
B8C B9C B10C B11C -1.0(14) . . . . ?
B8C B9C B10C B6C -64.3(13) . . . . ?
B8C B9C B10C B12C 36.3(9) . . . . ?
B8C B9C B5C B1C 0.7(12) . . . . ?
B8C B9C B5C B4C -36.5(8) . . . . ?
B8C B9C B5C B10C 100.0(10) . . . . ?
B8C B9C B5C B6C 63.5(12) . . . . ?
B8C B9C B12C B7C -37.5(9) . . . . ?
B8C B9C B12C B10C -138.7(10) . . . . ?
B8C B9C B12C B11C -101.2(10) . . . . ?
B4C B1C B2C O2C -157.2(19) . . . . ?
B4C B1C B2C B3C -36.9(10) . . . . ?
B4C B1C B2C B7C 1.4(15) . . . . ?
B4C B1C B2C B11C 65.1(13) . . . . ?
B4C B1C B2C B6C 103.6(12) . . . . ?
B4C B1C B3C B2C 139.7(11) . . . . ?
B4C B1C B3C B7C 101.6(11) . . . . ?
B4C B1C B3C B8C 37.6(9) . . . . ?
B4C B1C B5C B9C -37.4(9) . . . . ?
B4C B1C B5C B10C -100.4(11) . . . . ?
B4C B1C B5C B6C -140.1(10) . . . . ?
B4C B1C B6C B2C -102.4(12) . . . . ?
B4C B1C B6C B10C -2.5(15) . . . . ?
B4C B1C B6C B5C 37.0(10) . . . . ?
B4C B1C B6C B11C -65.1(14) . . . . ?
B4C B3C B7C B2C 98.8(12) . . . . ?
B4C B3C B7C B8C -38.4(10) . . . . ?
B4C B3C B7C B11C 62.7(14) . . . . ?
B4C B3C B7C B12C -0.6(14) . . . . ?
B4C B3C B8C B7C 137.0(10) . . . . ?
B4C B3C B8C B9C 36.5(9) . . . . ?
B4C B3C B8C B12C 99.0(11) . . . . ?
B4C B8C B9C B10C 100.0(11) . . . . ?
B4C B8C B9C B5C 37.2(9) . . . . ?
B4C B8C B9C B12C 136.6(10) . . . . ?
B4C B8C B12C B7C 101.2(11) . . . . ?
B4C B8C B12C B9C -37.7(10) . . . . ?
B4C B8C B12C B10C -0.1(13) . . . . ?
B4C B8C B12C B11C 63.9(12) . . . . ?
B4C B9C B10C B5C -38.8(10) . . . . ?
B4C B9C B10C B11C 61.0(13) . . . . ?
B4C B9C B10C B6C -2.2(14) . . . . ?
B4C B9C B10C B12C 98.3(11) . . . . ?
B4C B9C B5C B1C 37.3(9) . . . . ?
B4C B9C B5C B10C 136.5(10) . . . . ?
B4C B9C B5C B6C 100.0(11) . . . . ?
B4C B9C B12C B7C 0.2(14) . . . . ?
B4C B9C B12C B8C 37.6(9) . . . . ?
B4C B9C B12C B10C -101.1(11) . . . . ?
B4C B9C B12C B11C -63.6(13) . . . . ?
B4C B5C B6C B1C -35.4(10) . . . . ?
B4C B5C B6C B2C -0.9(14) . . . . ?
B4C B5C B6C B10C 99.5(11) . . . . ?
B4C B5C B6C B11C 60.8(13) . . . . ?
B9C B8C B4C B1C -100.8(12) . . . . ?
B9C B8C B4C B3C -138.7(10) . . . . ?
B9C B8C B4C B5C -37.6(10) . . . . ?
B9C B8C B12C B7C 139.0(10) . . . . ?
B9C B8C B12C B10C 37.6(9) . . . . ?
B9C B8C B12C B11C 101.7(10) . . . . ?
B9C B4C B5C B1C -137.4(11) . . . . ?
B9C B4C B5C B10C -38.7(10) . . . . ?
B9C B4C B5C B6C -101.8(11) . . . . ?
B9C B10C B5C B1C 100.0(11) . . . . ?
B9C B10C B5C B4C 38.2(9) . . . . ?
B9C B10C B5C B6C 139.5(10) . . . . ?
B9C B10C B11C B2C -62.7(12) . . . . ?
B9C B10C B11C B7C 1.8(13) . . . . ?
B9C B10C B11C B6C -101.9(11) . . . . ?
B9C B10C B11C B12C 37.2(9) . . . . ?
B9C B10C B6C B1C 2.9(13) . . . . ?
B9C B10C B6C B2C 62.4(13) . . . . ?
B9C B10C B6C B5C -36.5(10) . . . . ?
B9C B10C B6C B11C 100.1(10) . . . . ?
B9C B10C B12C B7C -102.9(11) . . . . ?
B9C B10C B12C B8C -38.2(10) . . . . ?
B9C B10C B12C B11C -138.2(11) . . . . ?
B9C B5C B6C B1C -98.2(11) . . . . ?
B9C B5C B6C B2C -63.7(13) . . . . ?
B9C B5C B6C B10C 36.6(9) . . . . ?
B9C B5C B6C B11C -2.0(14) . . . . ?
B5A B1A B2A O2A 151.0(8) . . . . ?
B5A B1A B2A B7A -65.2(9) . . . . ?
B5A B1A B2A B11A -0.7(10) . . . . ?
B5A B1A B2A B3A -102.9(8) . . . . ?
B5A B1A B2A B6A 36.5(7) . . . . ?
B5A B1A B3A B7A 65.5(9) . . . . ?
B5A B1A B3A B2A 103.4(8) . . . . ?
B5A B1A B3A B8A 1.2(9) . . . . ?
B5A B1A B3A B4A -37.2(7) . . . . ?
B5A B1A B4A B9A 38.8(8) . . . . ?
B5A B1A B4A B8A 101.8(8) . . . . ?
B5A B1A B4A B3A 140.1(7) . . . . ?
B5A B1A B6A B11A -104.0(8) . . . . ?
B5A B1A B6A B2A -140.1(7) . . . . ?
B5A B1A B6A B10A -40.3(8) . . . . ?
B5A B9A B8A B7A -63.4(10) . . . . ?
B5A B9A B8A B3A -0.9(11) . . . . ?
B5A B9A B8A B12A -100.5(10) . . . . ?
B5A B9A B8A B4A 36.1(8) . . . . ?
B5A B9A B10A B11A 100.3(9) . . . . ?
B5A B9A B10A B12A 138.2(9) . . . . ?
B5A B9A B10A B6A 36.4(8) . . . . ?
B5A B9A B12A B7A 63.9(10) . . . . ?
B5A B9A B12A B11A 0.1(11) . . . . ?
B5A B9A B12A B8A 101.9(10) . . . . ?
B5A B9A B12A B10A -37.3(8) . . . . ?
B5A B9A B4A B1A -38.6(8) . . . . ?
B5A B9A B4A B8A -139.9(9) . . . . ?
B5A B9A B4A B3A -103.1(8) . . . . ?
B5A B10A B12A B9A 37.7(8) . . . . ?
B5A B10A B12A B7A -62.9(9) . . . . ?
B5A B10A B12A B11A -100.2(9) . . . . ?
B5A B10A B12A B8A 1.5(10) . . . . ?
B5A B10A B6A B1A 39.8(7) . . . . ?
B5A B10A B6A B11A 137.7(9) . . . . ?
B5A B10A B6A B2A 99.0(8) . . . . ?
B10C B9C B5C B1C -99.2(10) . . . . ?
B10C B9C B5C B4C -136.5(10) . . . . ?
B10C B9C B5C B6C -36.5(9) . . . . ?
B10C B9C B12C B7C 101.2(10) . . . . ?
B10C B9C B12C B8C 138.7(10) . . . . ?
B10C B9C B12C B11C 37.5(9) . . . . ?
B10C B5C B6C B1C -134.8(10) . . . . ?
B10C B5C B6C B2C -100.3(10) . . . . ?
B10C B5C B6C B11C -38.7(9) . . . . ?
B10C B11C B6C B1C 100.4(10) . . . . ?
B10C B11C B6C B2C 136.8(10) . . . . ?
B10C B11C B6C B5C 38.4(9) . . . . ?
B10C B11C B12C B7C -140.8(10) . . . . ?
B10C B11C B12C B8C -103.1(11) . . . . ?
B10C B11C B12C B9C -37.7(9) . . . . ?
B5C B1C B2C O2C 136.8(19) . . . . ?
B5C B1C B2C B3C -102.9(11) . . . . ?
B5C B1C B2C B7C -64.7(13) . . . . ?
B5C B1C B2C B11C -1.0(13) . . . . ?
B5C B1C B2C B6C 37.6(9) . . . . ?
B5C B1C B3C B2C 103.4(11) . . . . ?
B5C B1C B3C B7C 65.2(14) . . . . ?
B5C B1C B3C B8C 1.2(14) . . . . ?
B5C B1C B3C B4C -36.4(10) . . . . ?
B5C B1C B4C B3C 140.9(11) . . . . ?
B5C B1C B4C B8C 103.4(12) . . . . ?
B5C B1C B4C B9C 38.0(11) . . . . ?
B5C B1C B6C B2C -139.4(10) . . . . ?
B5C B1C B6C B10C -39.5(9) . . . . ?
B5C B1C B6C B11C -102.1(10) . . . . ?
B5C B4C B9C B8C 138.6(10) . . . . ?
B5C B4C B9C B10C 38.4(9) . . . . ?
B5C B4C B9C B12C 100.9(10) . . . . ?
B5C B9C B10C B11C 99.8(10) . . . . ?
B5C B9C B10C B6C 36.6(9) . . . . ?
B5C B9C B10C B12C 137.2(10) . . . . ?
B5C B9C B12C B7C 63.4(13) . . . . ?
B5C B9C B12C B8C 100.9(11) . . . . ?
B5C B9C B12C B10C -37.8(9) . . . . ?
B5C B9C B12C B11C -0.3(13) . . . . ?
B5C B10C B11C B2C 0.6(12) . . . . ?
B5C B10C B11C B7C 65.0(12) . . . . ?
B5C B10C B11C B6C -38.6(9) . . . . ?
B5C B10C B11C B12C 100.5(11) . . . . ?
B5C B10C B6C B1C 39.4(10) . . . . ?
B5C B10C B6C B2C 98.9(11) . . . . ?
B5C B10C B6C B11C 136.6(10) . . . . ?
B5C B10C B12C B7C -64.7(12) . . . . ?
B5C B10C B12C B8C -0.1(13) . . . . ?
B5C B10C B12C B9C 38.1(10) . . . . ?
B5C B10C B12C B11C -100.1(10) . . . . ?
B11C B2C B3C B1C -100.4(11) . . . . ?
B11C B2C B3C B7C 36.9(9) . . . . ?
B11C B2C B3C B8C -2.1(13) . . . . ?
B11C B2C B3C B4C -65.2(13) . . . . ?
B11C B2C B7C B3C -139.0(10) . . . . ?
B11C B2C B7C B8C -101.3(10) . . . . ?
B11C B2C B7C B12C -38.9(9) . . . . ?
B11C B2C B6C B1C 136.6(10) . . . . ?
B11C B2C B6C B10C 38.4(9) . . . . ?
B11C B2C B6C B5C 100.9(10) . . . . ?
B11C B7C B8C B3C -99.7(11) . . . . ?
B11C B7C B8C B4C -61.1(13) . . . . ?
B11C B7C B8C B9C 1.1(14) . . . . ?
B11C B7C B8C B12C 37.4(9) . . . . ?
B11C B7C B12C B8C -138.2(10) . . . . ?
B11C B7C B12C B9C -100.2(10) . . . . ?
B11C B7C B12C B10C -35.5(9) . . . . ?
B11C B10C B5C B1C -1.1(12) . . . . ?
B11C B10C B5C B4C -63.0(12) . . . . ?
B11C B10C B5C B9C -101.2(10) . . . . ?
B11C B10C B5C B6C 38.3(9) . . . . ?
B11C B10C B6C B1C -97.2(11) . . . . ?
B11C B10C B6C B2C -37.7(10) . . . . ?
B11C B10C B6C B5C -136.6(10) . . . . ?
B11C B10C B12C B7C 35.4(9) . . . . ?
B11C B10C B12C B8C 100.0(11) . . . . ?
B11C B10C B12C B9C 138.2(11) . . . . ?
B6A B1A B2A O2A 114.5(8) . . . . ?
B6A B1A B2A B7A -101.7(7) . . . . ?
B6A B1A B2A B11A -37.2(7) . . . . ?
B6A B1A B2A B3A -139.4(7) . . . . ?
B6A B1A B3A B7A 0.8(9) . . . . ?
B6A B1A B3A B2A 38.6(7) . . . . ?
B6A B1A B3A B8A -63.6(8) . . . . ?
B6A B1A B3A B4A -101.9(8) . . . . ?
B6A B1A B4A B9A 3.0(10) . . . . ?
B6A B1A B4A B8A 66.0(9) . . . . ?
B6A B1A B4A B3A 104.4(7) . . . . ?
B6A B1A B4A B5A -35.8(7) . . . . ?
B6A B1A B5A B9A 102.2(9) . . . . ?
B6A B1A B5A B10A 39.8(7) . . . . ?
B6A B1A B5A B4A 140.7(7) . . . . ?
B6A B11A B2A O2A -97.7(13) . . . . ?
B6A B11A B2A B1A 37.6(7) . . . . ?
B6A B11A B2A B7A 139.2(8) . . . . ?
B6A B11A B2A B3A 103.2(8) . . . . ?
B6A B11A B10A B9A -101.5(10) . . . . ?
B6A B11A B10A B12A -139.4(9) . . . . ?
B6A B11A B10A B5A -37.6(8) . . . . ?
B6A B11A B12A B9A -1.6(11) . . . . ?
B6A B11A B12A B7A -103.2(9) . . . . ?
B6A B11A B12A B8A -64.4(11) . . . . ?
B6A B11A B12A B10A 35.6(8) . . . . ?
B6A B2A B3A B1A -37.2(6) . . . . ?
B6A B2A B3A B7A 100.4(7) . . . . ?
B6A B2A B3A B8A 60.2(9) . . . . ?
B6A B2A B3A B4A -3.3(9) . . . . ?
B6A B10A B12A B9A 101.2(11) . . . . ?
B6A B10A B12A B7A 0.5(11) . . . . ?
B6A B10A B12A B11A -36.7(8) . . . . ?
B6A B10A B12A B8A 64.9(10) . . . . ?
B6A B10A B5A B1A -40.3(7) . . . . ?
B6A B10A B5A B9A -139.4(9) . . . . ?
B6A B10A B5A B4A -101.7(8) . . . . ?
B6C B1C B2C O2C 99.2(18) . . . . ?
B6C B1C B2C B3C -140.5(10) . . . . ?
B6C B1C B2C B7C -102.3(11) . . . . ?
B6C B1C B2C B11C -38.6(9) . . . . ?
B6C B1C B3C B2C 37.4(10) . . . . ?
B6C B1C B3C B7C -0.7(16) . . . . ?
B6C B1C B3C B8C -64.7(14) . . . . ?
B6C B1C B3C B4C -102.3(12) . . . . ?
B6C B1C B4C B3C 104.1(12) . . . . ?
B6C B1C B4C B8C 66.5(14) . . . . ?
B6C B1C B4C B9C 1.2(16) . . . . ?
B6C B1C B4C B5C -36.8(10) . . . . ?
B6C B1C B5C B4C 140.1(10) . . . . ?
B6C B1C B5C B9C 102.7(9) . . . . ?
B6C B1C B5C B10C 39.6(8) . . . . ?
B6C B2C B3C B1C -36.4(10) . . . . ?
B6C B2C B3C B7C 100.9(11) . . . . ?
B6C B2C B3C B8C 62.0(13) . . . . ?
B6C B2C B3C B4C -1.1(14) . . . . ?
B6C B2C B7C B3C -103.6(12) . . . . ?
B6C B2C B7C B8C -65.9(14) . . . . ?
B6C B2C B7C B11C 35.4(10) . . . . ?
B6C B2C B7C B12C -3.5(15) . . . . ?
B6C B2C B11C B7C -140.9(10) . . . . ?
B6C B2C B11C B10C -38.6(8) . . . . ?
B6C B2C B11C B12C -101.8(9) . . . . ?
B6C B10C B5C B1C -39.5(9) . . . . ?
B6C B10C B5C B4C -101.3(11) . . . . ?
B6C B10C B5C B9C -139.5(10) . . . . ?
B6C B10C B11C B2C 39.2(8) . . . . ?
B6C B10C B11C B7C 103.6(11) . . . . ?
B6C B10C B11C B12C 139.1(10) . . . . ?
B6C B10C B12C B7C -1.1(13) . . . . ?
B6C B10C B12C B8C 63.5(12) . . . . ?
B6C B10C B12C B9C 101.7(11) . . . . ?
B6C B10C B12C B11C -36.5(9) . . . . ?
B6C B11C B12C B7C -104.0(11) . . . . ?
B6C B11C B12C B8C -66.4(12) . . . . ?
B6C B11C B12C B9C -1.0(13) . . . . ?
B6C B11C B12C B10C 36.7(9) . . . . ?
B12C B7C B8C B3C -137.1(10) . . . . ?
B12C B7C B8C B4C -98.6(11) . . . . ?
B12C B7C B8C B9C -36.3(9) . . . . ?
B12C B7C B11C B2C 136.0(10) . . . . ?
B12C B7C B11C B10C 35.4(9) . . . . ?
B12C B7C B11C B6C 99.7(10) . . . . ?
B12C B8C B4C B1C -63.0(13) . . . . ?
B12C B8C B4C B3C -100.8(11) . . . . ?
B12C B8C B4C B9C 37.9(9) . . . . ?
B12C B8C B4C B5C 0.2(14) . . . . ?
B12C B8C B9C B4C -136.6(10) . . . . ?
B12C B8C B9C B10C -36.6(9) . . . . ?
B12C B8C B9C B5C -99.4(10) . . . . ?
B12C B9C B10C B5C -137.2(10) . . . . ?
B12C B9C B10C B11C -37.3(9) . . . . ?
B12C B9C B10C B6C -100.6(10) . . . . ?
B12C B9C B5C B1C -61.3(12) . . . . ?
B12C B9C B5C B4C -98.6(11) . . . . ?
B12C B9C B5C B10C 37.9(9) . . . . ?
B12C B9C B5C B6C 1.4(14) . . . . ?
B12C B10C B5C B1C 62.0(12) . . . . ?
B12C B10C B5C B4C 0.2(13) . . . . ?
B12C B10C B5C B9C -38.0(9) . . . . ?
B12C B10C B5C B6C 101.5(10) . . . . ?
B12C B10C B11C B2C -99.9(10) . . . . ?
B12C B10C B11C B7C -35.5(9) . . . . ?
B12C B10C B11C B6C -139.1(10) . . . . ?
B12C B10C B6C B1C -60.5(13) . . . . ?
B12C B10C B6C B2C -1.0(14) . . . . ?
B12C B10C B6C B5C -100.0(11) . . . . ?
B12C B10C B6C B11C 36.7(9) . . . . ?
B12C B11C B6C B1C 63.8(12) . . . . ?
B12C B11C B6C B2C 100.2(11) . . . . ?
B12C B11C B6C B10C -36.6(9) . . . . ?
B12C B11C B6C B5C 1.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
