# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_AX2568
_database_code_depnum_ccdc_archive 'CCDC 2283170'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H30 B N O3'
_chemical_formula_weight         379.29

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6717(12)
_cell_length_b                   16.5727(14)
_cell_length_c                   19.6345(17)
_cell_angle_alpha                85.336(2)
_cell_angle_beta                 85.800(2)
_cell_angle_gamma                78.852(2)
_cell_volume                     4342.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            140929
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.042
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20961
_reflns_number_gt                16120
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+2.9044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20961
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.18999(13) 0.37544(11) 0.18518(9) 0.0213(3) Uani 1 1 d . . . . .
B2 B 0.17139(14) 0.83575(11) 0.33047(9) 0.0228(3) Uani 1 1 d . . . . .
B3 B 0.79826(13) 0.33338(11) 0.44138(9) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.52005(11) 0.28836(9) 0.17059(8) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.41268(11) 0.31701(10) 0.19469(8) 0.0216(3) Uani 1 1 d . . . . .
H2B H 0.386581 0.370300 0.169761 0.026 Uiso 1 1 calc R U . . .
H2C H 0.409617 0.326498 0.243996 0.026 Uiso 1 1 calc R U . . .
C3 C 0.34509(11) 0.25515(9) 0.18392(8) 0.0201(3) Uani 1 1 d . . . . .
H3B H 0.340728 0.252318 0.133584 0.024 Uiso 1 1 calc R U . . .
C4 C 0.23960(11) 0.28719(10) 0.21519(8) 0.0216(3) Uani 1 1 d . . . . .
H4B H 0.245570 0.290983 0.265237 0.026 Uiso 1 1 calc R U . . .
C5 C 0.16667(13) 0.22871(11) 0.20819(11) 0.0323(4) Uani 1 1 d . . . . .
H5A H 0.154150 0.227505 0.159809 0.048 Uiso 1 1 calc R U . . .
H5B H 0.103599 0.248294 0.234012 0.048 Uiso 1 1 calc R U . . .
H5C H 0.195815 0.173085 0.226300 0.048 Uiso 1 1 calc R U . . .
C6 C 0.69127(11) 0.25113(9) 0.20879(8) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.73356(13) 0.18508(11) 0.17037(9) 0.0273(3) Uani 1 1 d . . . . .
H7 H 0.692306 0.155033 0.149871 0.033 Uiso 1 1 calc R U . . .
C8 C 0.83704(14) 0.16339(12) 0.16221(9) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.866323 0.118475 0.135702 0.038 Uiso 1 1 calc R U . . .
C9 C 0.89795(13) 0.20644(12) 0.19226(9) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.968532 0.191215 0.186313 0.037 Uiso 1 1 calc R U . . .
C10 C 0.85520(13) 0.27182(11) 0.23102(9) 0.0272(3) Uani 1 1 d . . . . .
H10 H 0.896501 0.301115 0.252301 0.033 Uiso 1 1 calc R U . . .
C11 C 0.75219(12) 0.29451(10) 0.23877(8) 0.0233(3) Uani 1 1 d . . . . .
H11 H 0.723101 0.339972 0.264724 0.028 Uiso 1 1 calc R U . . .
C12 C 0.39172(11) 0.16976(9) 0.21378(8) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.40086(13) 0.15342(10) 0.28388(9) 0.0270(3) Uani 1 1 d . . . . .
H13 H 0.374457 0.195321 0.314060 0.032 Uiso 1 1 calc R U . . .
C14 C 0.44806(14) 0.07666(11) 0.31033(10) 0.0341(4) Uani 1 1 d . . . . .
H14 H 0.455061 0.066930 0.358235 0.041 Uiso 1 1 calc R U . . .
C15 C 0.48490(15) 0.01435(11) 0.26739(12) 0.0395(5) Uani 1 1 d . . . . .
H15 H 0.516264 -0.038388 0.285605 0.047 Uiso 1 1 calc R U . . .
C16 C 0.47567(17) 0.02951(12) 0.19783(12) 0.0445(5) Uani 1 1 d . . . . .
H16 H 0.500467 -0.013037 0.167930 0.053 Uiso 1 1 calc R U . . .
C17 C 0.43012(15) 0.10696(11) 0.17133(10) 0.0335(4) Uani 1 1 d . . . . .
H17 H 0.425262 0.116965 0.123248 0.040 Uiso 1 1 calc R U . . .
C18 C 0.15786(12) 0.49301(10) 0.11530(9) 0.0252(3) Uani 1 1 d . . . . .
C19 C 0.07128(14) 0.49146(11) 0.17089(9) 0.0311(4) Uani 1 1 d . . . . .
C20 C 0.23255(15) 0.54512(12) 0.13199(11) 0.0363(4) Uani 1 1 d . . . . .
H20A H 0.250794 0.531572 0.179478 0.055 Uiso 1 1 calc R U . . .
H20B H 0.202286 0.603688 0.126028 0.055 Uiso 1 1 calc R U . . .
H20C H 0.292515 0.533537 0.101169 0.055 Uiso 1 1 calc R U . . .
C21 C 0.12395(13) 0.51522(11) 0.04327(9) 0.0297(4) Uani 1 1 d . . . . .
H21A H 0.182420 0.515135 0.011249 0.045 Uiso 1 1 calc R U . . .
H21B H 0.081547 0.570172 0.041171 0.045 Uiso 1 1 calc R U . . .
H21C H 0.085953 0.474720 0.030810 0.045 Uiso 1 1 calc R U . . .
C22 C 0.0380(2) 0.57182(13) 0.20538(11) 0.0504(6) Uani 1 1 d . . . . .
H22A H -0.019936 0.567678 0.237062 0.076 Uiso 1 1 calc R U . . .
H22B H 0.019678 0.617026 0.170561 0.076 Uiso 1 1 calc R U . . .
H22C H 0.092668 0.582614 0.230757 0.076 Uiso 1 1 calc R U . . .
C23 C -0.01735(14) 0.46146(14) 0.14572(12) 0.0435(5) Uani 1 1 d . . . . .
H23A H 0.006563 0.411055 0.121827 0.065 Uiso 1 1 calc R U . . .
H23B H -0.053156 0.504120 0.114259 0.065 Uiso 1 1 calc R U . . .
H23C H -0.062475 0.449913 0.184867 0.065 Uiso 1 1 calc R U . . .
C24 C 0.50363(12) 0.78216(10) 0.32148(8) 0.0232(3) Uani 1 1 d . . . . .
C25 C 0.39553(12) 0.79506(10) 0.30366(8) 0.0234(3) Uani 1 1 d . . . . .
H25A H 0.393176 0.795005 0.253388 0.028 Uiso 1 1 calc R U . . .
H25B H 0.360878 0.849974 0.317417 0.028 Uiso 1 1 calc R U . . .
C26 C 0.33889(11) 0.72950(9) 0.33792(8) 0.0214(3) Uani 1 1 d . . . . .
H26 H 0.336815 0.733459 0.388577 0.026 Uiso 1 1 calc R U . . .
C27 C 0.23029(12) 0.74707(10) 0.31588(8) 0.0228(3) Uani 1 1 d . . . . .
H27 H 0.233120 0.742360 0.265291 0.027 Uiso 1 1 calc R U . . .
C28 C 0.16983(13) 0.68349(11) 0.34957(10) 0.0313(4) Uani 1 1 d . . . . .
H28A H 0.202457 0.628106 0.337395 0.047 Uiso 1 1 calc R U . . .
H28B H 0.102100 0.696059 0.333332 0.047 Uiso 1 1 calc R U . . .
H28C H 0.166488 0.685877 0.399413 0.047 Uiso 1 1 calc R U . . .
C29 C 0.67368(12) 0.78312(10) 0.26764(9) 0.0259(3) Uani 1 1 d . . . . .
C30 C 0.73120(14) 0.73878(12) 0.31882(11) 0.0368(4) Uani 1 1 d . . . . .
H30 H 0.701329 0.708274 0.354860 0.044 Uiso 1 1 calc R U . . .
C31 C 0.83322(15) 0.73973(14) 0.31652(12) 0.0440(5) Uani 1 1 d . . . . .
H31 H 0.872695 0.710174 0.351584 0.053 Uiso 1 1 calc R U . . .
C32 C 0.87751(14) 0.78313(14) 0.26386(11) 0.0400(5) Uani 1 1 d . . . . .
H32 H 0.947166 0.782927 0.262458 0.048 Uiso 1 1 calc R U . . .
C33 C 0.81984(15) 0.82687(14) 0.21321(10) 0.0383(4) Uani 1 1 d . . . . .
H33 H 0.850043 0.856788 0.176920 0.046 Uiso 1 1 calc R U . . .
C34 C 0.71816(14) 0.82728(12) 0.21512(9) 0.0309(4) Uani 1 1 d . . . . .
H34 H 0.678855 0.857862 0.180400 0.037 Uiso 1 1 calc R U . . .
C35 C 0.39211(12) 0.64312(10) 0.32219(8) 0.0229(3) Uani 1 1 d . . . . .
C36 C 0.41801(13) 0.58322(11) 0.37488(9) 0.0286(4) Uani 1 1 d . . . . .
H36 H 0.403750 0.596662 0.421138 0.034 Uiso 1 1 calc R U . . .
C37 C 0.46485(14) 0.50347(11) 0.36025(11) 0.0374(4) Uani 1 1 d . . . . .
H37 H 0.482176 0.462852 0.396555 0.045 Uiso 1 1 calc R U . . .
C38 C 0.48612(14) 0.48334(11) 0.29312(12) 0.0382(5) Uani 1 1 d . . . . .
H38 H 0.518160 0.429039 0.283292 0.046 Uiso 1 1 calc R U . . .
C39 C 0.46066(14) 0.54241(13) 0.24036(11) 0.0382(4) Uani 1 1 d . . . . .
H39 H 0.475072 0.528620 0.194203 0.046 Uiso 1 1 calc R U . . .
C40 C 0.41398(13) 0.62202(12) 0.25463(9) 0.0314(4) Uani 1 1 d . . . . .
H40 H 0.396839 0.662362 0.218090 0.038 Uiso 1 1 calc R U . . .
C41 C 0.13252(13) 0.96567(10) 0.36733(10) 0.0290(4) Uani 1 1 d . . . . .
C42 C 0.04063(13) 0.94390(11) 0.33481(9) 0.0284(4) Uani 1 1 d . . . . .
C43 C 0.19204(19) 1.01715(14) 0.31977(15) 0.0564(7) Uani 1 1 d . . . . .
H43A H 0.256831 1.016090 0.338480 0.085 Uiso 1 1 calc R U . . .
H43B H 0.155326 1.074110 0.315397 0.085 Uiso 1 1 calc R U . . .
H43C H 0.202527 0.994584 0.274633 0.085 Uiso 1 1 calc R U . . .
C44 C 0.11029(14) 1.00263(12) 0.43622(11) 0.0375(4) Uani 1 1 d . . . . .
H44A H 0.081290 0.964420 0.468751 0.056 Uiso 1 1 calc R U . . .
H44B H 0.062891 1.054984 0.431188 0.056 Uiso 1 1 calc R U . . .
H44C H 0.172319 1.012385 0.453251 0.056 Uiso 1 1 calc R U . . .
C45 C -0.01140(18) 1.00899(15) 0.28406(11) 0.0501(6) Uani 1 1 d . . . . .
H45A H 0.036711 1.021258 0.247025 0.075 Uiso 1 1 calc R U . . .
H45B H -0.039050 1.059244 0.307341 0.075 Uiso 1 1 calc R U . . .
H45C H -0.065525 0.988568 0.264983 0.075 Uiso 1 1 calc R U . . .
C46 C -0.03519(13) 0.91709(12) 0.38791(10) 0.0321(4) Uani 1 1 d . . . . .
H46A H -0.083433 0.893338 0.365224 0.048 Uiso 1 1 calc R U . . .
H46B H -0.070317 0.964935 0.411848 0.048 Uiso 1 1 calc R U . . .
H46C H -0.000785 0.875698 0.420957 0.048 Uiso 1 1 calc R U . . .
C47 C 0.50267(12) 0.27799(9) 0.42536(8) 0.0223(3) Uani 1 1 d . . . . .
C48 C 0.59919(12) 0.27537(11) 0.45893(8) 0.0256(3) Uani 1 1 d . . . . .
H48A H 0.593616 0.250044 0.506142 0.031 Uiso 1 1 calc R U . . .
H48B H 0.609126 0.332534 0.462058 0.031 Uiso 1 1 calc R U . . .
C49 C 0.69078(11) 0.22709(9) 0.42079(8) 0.0205(3) Uani 1 1 d . . . . .
H49 H 0.691980 0.251727 0.372596 0.025 Uiso 1 1 calc R U . . .
C50 C 0.78813(12) 0.23949(10) 0.45209(8) 0.0223(3) Uani 1 1 d . . . . .
H50 H 0.782240 0.224785 0.502439 0.027 Uiso 1 1 calc R U . . .
C51 C 0.88151(12) 0.18412(10) 0.42218(10) 0.0277(3) Uani 1 1 d . . . . .
H51A H 0.874074 0.126353 0.429424 0.042 Uiso 1 1 calc R U . . .
H51B H 0.940122 0.191878 0.444959 0.042 Uiso 1 1 calc R U . . .
H51C H 0.890125 0.198662 0.373017 0.042 Uiso 1 1 calc R U . . .
C52 C 0.32274(12) 0.27757(10) 0.45296(9) 0.0253(3) Uani 1 1 d . . . . .
C53 C 0.26326(16) 0.23230(13) 0.49350(12) 0.0453(5) Uani 1 1 d . . . . .
H53 H 0.290903 0.195801 0.529973 0.054 Uiso 1 1 calc R U . . .
C54 C 0.16316(17) 0.23993(16) 0.48115(15) 0.0587(7) Uani 1 1 d . . . . .
H54 H 0.122697 0.208322 0.509108 0.070 Uiso 1 1 calc R U . . .
C55 C 0.12194(15) 0.29302(13) 0.42864(12) 0.0422(5) Uani 1 1 d . . . . .
H55 H 0.053379 0.298015 0.420311 0.051 Uiso 1 1 calc R U . . .
C56 C 0.18073(13) 0.33855(12) 0.38852(9) 0.0314(4) Uani 1 1 d . . . . .
H56 H 0.152414 0.375453 0.352488 0.038 Uiso 1 1 calc R U . . .
C57 C 0.28162(12) 0.33128(11) 0.40004(8) 0.0263(3) Uani 1 1 d . . . . .
H57 H 0.321941 0.362837 0.371894 0.032 Uiso 1 1 calc R U . . .
C58 C 0.68340(9) 0.13589(5) 0.41759(5) 0.0241(3) Uani 1 1 d G . . . .
C59 C 0.70960(9) 0.10014(6) 0.35560(5) 0.0307(4) Uani 1 1 d G . . . .
H59 H 0.733490 0.131238 0.317357 0.037 Uiso 1 1 calc R U . . .
C60 C 0.70085(10) 0.01888(7) 0.34958(6) 0.0407(5) Uani 1 1 d G . . . .
H60 H 0.718758 -0.005555 0.307210 0.049 Uiso 1 1 calc R U . . .
C61 C 0.66590(11) -0.02663(5) 0.40554(7) 0.0488(6) Uani 1 1 d G . . . .
H61 H 0.659921 -0.082163 0.401419 0.059 Uiso 1 1 calc R U . . .
C62 C 0.63970(11) 0.00912(7) 0.46753(6) 0.0514(6) Uani 1 1 d G . . . .
H62 H 0.615815 -0.021978 0.505775 0.062 Uiso 1 1 calc R U . . .
C63 C 0.64845(10) 0.09038(7) 0.47356(5) 0.0380(4) Uani 1 1 d G . . . .
H63 H 0.630547 0.114815 0.515923 0.046 Uiso 1 1 calc R U . . .
C64 C 0.83964(14) 0.45216(11) 0.39006(9) 0.0297(4) Uani 1 1 d . . . . .
C65 C 0.78419(14) 0.46978(11) 0.46080(9) 0.0305(4) Uani 1 1 d . . . . .
C66 C 0.77231(16) 0.48092(12) 0.32983(9) 0.0346(4) Uani 1 1 d . . . . .
H66A H 0.805901 0.458277 0.287820 0.052 Uiso 1 1 calc R U . . .
H66B H 0.759150 0.541269 0.324123 0.052 Uiso 1 1 calc R U . . .
H66C H 0.709036 0.461514 0.339228 0.052 Uiso 1 1 calc R U . . .
C67 C 0.93754(14) 0.48351(12) 0.37785(10) 0.0344(4) Uani 1 1 d . . . . .
H67A H 0.981367 0.461118 0.414914 0.052 Uiso 1 1 calc R U . . .
H67B H 0.923974 0.543859 0.376729 0.052 Uiso 1 1 calc R U . . .
H67C H 0.970250 0.465731 0.334048 0.052 Uiso 1 1 calc R U . . .
C68 C 0.85506(16) 0.47703(12) 0.51547(10) 0.0363(4) Uani 1 1 d . . . . .
H68A H 0.819872 0.475151 0.560719 0.054 Uiso 1 1 calc R U . . .
H68B H 0.878588 0.529395 0.507132 0.054 Uiso 1 1 calc R U . . .
H68C H 0.912282 0.431215 0.513709 0.054 Uiso 1 1 calc R U . . .
C69 C 0.69601(15) 0.54251(11) 0.45891(11) 0.0373(4) Uani 1 1 d . . . . .
H69A H 0.648820 0.533399 0.426392 0.056 Uiso 1 1 calc R U . . .
H69B H 0.720433 0.593452 0.444514 0.056 Uiso 1 1 calc R U . . .
H69C H 0.662339 0.547237 0.504618 0.056 Uiso 1 1 calc R U . . .
C70 C 0.53085(12) 0.22934(9) 0.92934(8) 0.0212(3) Uani 1 1 d . . . . .
C71 C 0.43337(12) 0.22869(10) 0.97089(8) 0.0220(3) Uani 1 1 d . . . . .
H71A H 0.437892 0.250420 1.015824 0.026 Uiso 1 1 calc R U . . .
H71B H 0.423727 0.170969 0.979405 0.026 Uiso 1 1 calc R U . . .
C72 C 0.34186(11) 0.27951(9) 0.93661(8) 0.0201(3) Uani 1 1 d . . . . .
H72 H 0.338331 0.256809 0.891381 0.024 Uiso 1 1 calc R U . . .
C73 C 0.24569(12) 0.26862(9) 0.98087(8) 0.0216(3) Uani 1 1 d . . . . .
H73 H 0.248252 0.293248 1.025392 0.026 Uiso 1 1 calc R U . A 1
C74 C 0.15039(13) 0.31384(11) 0.94753(10) 0.0296(4) Uani 1 1 d . . . . .
H74A H 0.151659 0.372899 0.941076 0.044 Uiso 1 1 calc R U . . .
H74B H 0.091882 0.305420 0.977197 0.044 Uiso 1 1 calc R U . . .
H74C H 0.146788 0.292077 0.903030 0.044 Uiso 1 1 calc R U . . .
C75 C 0.70825(12) 0.23873(9) 0.94568(8) 0.0216(3) Uani 1 1 d . . . . .
C76 C 0.76823(13) 0.25788(10) 0.99423(9) 0.0261(3) Uani 1 1 d . . . . .
H76 H 0.738928 0.275944 1.037054 0.031 Uiso 1 1 calc R U . . .
C77 C 0.86993(13) 0.25075(11) 0.98043(9) 0.0299(4) Uani 1 1 d . . . . .
H77 H 0.910007 0.263915 1.013918 0.036 Uiso 1 1 calc R U . . .
C78 C 0.91429(13) 0.22450(11) 0.91805(9) 0.0287(4) Uani 1 1 d . . . . .
H78 H 0.984348 0.219151 0.908805 0.034 Uiso 1 1 calc R U . . .
C79 C 0.85436(13) 0.20624(11) 0.86946(9) 0.0280(3) Uani 1 1 d . . . . .
H79 H 0.883950 0.188565 0.826588 0.034 Uiso 1 1 calc R U . . .
C80 C 0.75171(13) 0.21339(10) 0.88254(8) 0.0247(3) Uani 1 1 d . . . . .
H80 H 0.711541 0.201105 0.848727 0.030 Uiso 1 1 calc R U . . .
C81 C 0.34882(11) 0.36993(9) 0.92337(8) 0.0201(3) Uani 1 1 d . . . . .
C82 C 0.31344(13) 0.41293(11) 0.86322(9) 0.0278(3) Uani 1 1 d . . . . .
H82 H 0.289850 0.384257 0.829761 0.033 Uiso 1 1 calc R U . . .
C83 C 0.31214(15) 0.49667(11) 0.85151(10) 0.0343(4) Uani 1 1 d . . . . .
H83 H 0.286379 0.524927 0.810682 0.041 Uiso 1 1 calc R U . . .
C84 C 0.34803(13) 0.53949(10) 0.89872(10) 0.0301(4) Uani 1 1 d . . . . .
H84 H 0.347369 0.596872 0.890482 0.036 Uiso 1 1 calc R U . . .
C85 C 0.38494(13) 0.49763(11) 0.95817(9) 0.0286(4) Uani 1 1 d . . . . .
H85 H 0.410694 0.526323 0.990605 0.034 Uiso 1 1 calc R U . . .
C86 C 0.38457(12) 0.41374(10) 0.97073(9) 0.0245(3) Uani 1 1 d . . . . .
H86 H 0.408987 0.386006 1.012113 0.029 Uiso 1 1 calc R U . . .
N1 N 0.58602(10) 0.27468(8) 0.22037(7) 0.0206(3) Uani 1 1 d . . . . .
H1A H 0.5544(14) 0.2838(11) 0.2627(10) 0.022(5) Uiso 1 1 d . . . . .
N2 N 0.56952(10) 0.78386(9) 0.26637(7) 0.0239(3) Uani 1 1 d . . . . .
H2A H 0.5386(17) 0.7908(14) 0.2252(12) 0.041(6) Uiso 1 1 d . . . . .
N3 N 0.42374(10) 0.26974(9) 0.46964(7) 0.0242(3) Uani 1 1 d . . . . .
H3A H 0.4437(16) 0.2546(13) 0.5139(11) 0.033(5) Uiso 1 1 d . . . . .
N4 N 0.60574(10) 0.24378(8) 0.96572(7) 0.0220(3) Uani 1 1 d . . . . .
H4A H 0.5840(14) 0.2523(12) 1.0114(10) 0.024(5) Uiso 1 1 d . . . . .
O1 O 0.54548(9) 0.27960(8) 0.10944(6) 0.0262(2) Uani 1 1 d . . . . .
O2 O 0.21045(8) 0.40683(7) 0.12031(6) 0.0240(2) Uani 1 1 d . . . . .
O3 O 0.11696(9) 0.42699(7) 0.22102(6) 0.0306(3) Uani 1 1 d . . . . .
O4 O 0.52823(10) 0.77409(8) 0.38101(6) 0.0328(3) Uani 1 1 d . . . . .
O5 O 0.19600(8) 0.88397(7) 0.37735(6) 0.0255(2) Uani 1 1 d . . . . .
O6 O 0.08644(9) 0.87107(8) 0.29824(6) 0.0311(3) Uani 1 1 d . . . . .
O7 O 0.49646(9) 0.29053(7) 0.36291(6) 0.0256(2) Uani 1 1 d . . . . .
O8 O 0.86318(9) 0.36179(7) 0.39312(7) 0.0318(3) Uani 1 1 d . . . . .
O9 O 0.74513(10) 0.39402(8) 0.47925(7) 0.0339(3) Uani 1 1 d . . . . .
O10 O 0.54032(9) 0.21459(8) 0.86832(6) 0.0278(3) Uani 1 1 d . . . . .
B4A B 0.240(2) 0.1744(6) 0.9974(5) 0.0223(10) Uani 0.675(3) 1 d D . P B 1
O11A O 0.2075(2) 0.14563(13) 1.05989(11) 0.0394(6) Uani 0.675(3) 1 d D U P B 1
O12A O 0.2605(2) 0.11513(12) 0.95209(10) 0.0387(6) Uani 0.675(3) 1 d D U P B 1
C87A C 0.1885(3) 0.0624(2) 1.05385(19) 0.0403(8) Uani 0.675(3) 1 d D U P B 1
C88A C 0.2568(3) 0.03517(18) 0.99076(18) 0.0357(7) Uani 0.675(3) 1 d D U P B 1
C89A C 0.0763(2) 0.0716(2) 1.0459(2) 0.0437(8) Uani 0.675(3) 1 d D U P B 1
H89A H 0.060009 0.017238 1.041709 0.066 Uiso 0.675(3) 1 calc R U P B 1
H89B H 0.039352 0.096150 1.086229 0.066 Uiso 0.675(3) 1 calc R U P B 1
H89C H 0.057614 0.107289 1.004847 0.066 Uiso 0.675(3) 1 calc R U P B 1
C90A C 0.2195(3) 0.01219(19) 1.12073(15) 0.0472(9) Uani 0.675(3) 1 d D U P B 1
H90A H 0.208050 -0.044177 1.119012 0.071 Uiso 0.675(3) 1 calc R U P B 1
H90B H 0.290433 0.010804 1.126310 0.071 Uiso 0.675(3) 1 calc R U P B 1
H90C H 0.179640 0.037931 1.159508 0.071 Uiso 0.675(3) 1 calc R U P B 1
C91A C 0.2100(4) -0.0160(2) 0.94514(19) 0.0569(11) Uani 0.675(3) 1 d D U P B 1
H91A H 0.206177 -0.069705 0.969007 0.085 Uiso 0.675(3) 1 calc R U P B 1
H91B H 0.142621 0.013087 0.934892 0.085 Uiso 0.675(3) 1 calc R U P B 1
H91C H 0.251131 -0.024155 0.902357 0.085 Uiso 0.675(3) 1 calc R U P B 1
C92A C 0.3614(2) -0.00562(17) 1.0078(2) 0.0431(8) Uani 0.675(3) 1 d D U P B 1
H92A H 0.359764 -0.058660 1.033480 0.065 Uiso 0.675(3) 1 calc R U P B 1
H92B H 0.403215 -0.014695 0.965446 0.065 Uiso 0.675(3) 1 calc R U P B 1
H92C H 0.389075 0.029976 1.035721 0.065 Uiso 0.675(3) 1 calc R U P B 1
B4B B 0.234(5) 0.1768(14) 0.9955(11) 0.0223(10) Uani 0.325(3) 1 d D . P B 2
O11B O 0.2706(4) 0.1283(2) 1.0510(2) 0.0300(10) Uani 0.325(3) 1 d D U P B 2
O12B O 0.1866(4) 0.1366(2) 0.9545(3) 0.0437(13) Uani 0.325(3) 1 d D U P B 2
C87B C 0.2329(5) 0.0510(3) 1.0487(3) 0.0440(17) Uani 0.325(3) 1 d D U P B 2
C88B C 0.2196(7) 0.0476(4) 0.9723(4) 0.064(2) Uani 0.325(3) 1 d D U P B 2
C89B C 0.1299(7) 0.0567(6) 1.0879(5) 0.072(2) Uani 0.325(3) 1 d D U P B 2
H89D H 0.106185 0.004849 1.085821 0.108 Uiso 0.325(3) 1 calc R U P B 2
H89E H 0.135990 0.066656 1.135787 0.108 Uiso 0.325(3) 1 calc R U P B 2
H89F H 0.082289 0.102147 1.066946 0.108 Uiso 0.325(3) 1 calc R U P B 2
C90B C 0.3069(7) -0.0177(4) 1.0841(5) 0.067(2) Uani 0.325(3) 1 d D U P B 2
H90D H 0.284039 -0.070109 1.083461 0.100 Uiso 0.325(3) 1 calc R U P B 2
H90E H 0.372804 -0.021783 1.059942 0.100 Uiso 0.325(3) 1 calc R U P B 2
H90F H 0.311308 -0.005189 1.131577 0.100 Uiso 0.325(3) 1 calc R U P B 2
C91B C 0.1349(8) 0.0082(5) 0.9534(5) 0.063(2) Uani 0.325(3) 1 d D U P B 2
H91D H 0.151508 -0.051568 0.963900 0.095 Uiso 0.325(3) 1 calc R U P B 2
H91E H 0.073507 0.030941 0.979786 0.095 Uiso 0.325(3) 1 calc R U P B 2
H91F H 0.124930 0.019642 0.904416 0.095 Uiso 0.325(3) 1 calc R U P B 2
C92B C 0.3187(7) 0.0055(6) 0.9379(5) 0.086(3) Uani 0.325(3) 1 d D U P B 2
H92D H 0.332590 -0.053010 0.953690 0.130 Uiso 0.325(3) 1 calc R U P B 2
H92E H 0.314129 0.010790 0.888143 0.130 Uiso 0.325(3) 1 calc R U P B 2
H92F H 0.372795 0.031835 0.950025 0.130 Uiso 0.325(3) 1 calc R U P B 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
B1 O2 1.367(2) . ?
B1 O3 1.374(2) . ?
B1 C4 1.575(2) . ?
B2 O5 1.367(2) . ?
B2 O6 1.370(2) . ?
B2 C27 1.571(2) . ?
B3 O9 1.360(2) . ?
B3 O8 1.369(2) . ?
B3 C50 1.584(2) . ?
C1 O1 1.2375(19) . ?
C1 N1 1.354(2) . ?
C1 C2 1.506(2) . ?
C2 C3 1.543(2) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 C12 1.524(2) . ?
C3 C4 1.538(2) . ?
C3 H3B 1.0000 . ?
C4 C5 1.539(2) . ?
C4 H4B 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.388(2) . ?
C6 C11 1.389(2) . ?
C6 N1 1.423(2) . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.385(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O2 1.4686(19) . ?
C18 C21 1.515(2) . ?
C18 C20 1.527(2) . ?
C18 C19 1.553(2) . ?
C19 O3 1.470(2) . ?
C19 C22 1.519(3) . ?
C19 C23 1.523(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O4 1.229(2) . ?
C24 N2 1.358(2) . ?
C24 C25 1.514(2) . ?
C25 C26 1.537(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C35 1.520(2) . ?
C26 C27 1.544(2) . ?
C26 H26 1.0000 . ?
C27 C28 1.541(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.388(3) . ?
C29 C30 1.393(3) . ?
C29 N2 1.424(2) . ?
C30 C31 1.395(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 C40 1.396(2) . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O5 1.4672(19) . ?
C41 C43 1.513(3) . ?
C41 C44 1.517(3) . ?
C41 C42 1.564(3) . ?
C42 O6 1.465(2) . ?
C42 C45 1.515(2) . ?
C42 C46 1.518(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O7 1.2333(19) . ?
C47 N3 1.356(2) . ?
C47 C48 1.509(2) . ?
C48 C49 1.530(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C58 1.5408(17) . ?
C49 C50 1.561(2) . ?
C49 H49 1.0000 . ?
C50 C51 1.530(2) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.379(3) . ?
C52 C57 1.389(2) . ?
C52 N3 1.422(2) . ?
C53 C54 1.387(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 O8 1.467(2) . ?
C64 C67 1.523(3) . ?
C64 C66 1.540(3) . ?
C64 C65 1.554(3) . ?
C65 O9 1.466(2) . ?
C65 C68 1.524(2) . ?
C65 C69 1.531(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O10 1.2347(19) . ?
C70 N4 1.358(2) . ?
C70 C71 1.512(2) . ?
C71 C72 1.533(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C81 1.520(2) . ?
C72 C73 1.554(2) . ?
C72 H72 1.0000 . ?
C73 C74 1.535(2) . ?
C73 B4B 1.562(8) . ?
C73 B4A 1.586(4) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.395(2) . ?
C75 C80 1.395(2) . ?
C75 N4 1.416(2) . ?
C76 C77 1.381(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(2) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.394(2) . ?
C81 C82 1.397(2) . ?
C82 C83 1.385(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N1 H1A 0.92(2) . ?
N2 H2A 0.93(2) . ?
N3 H3A 0.93(2) . ?
N4 H4A 0.94(2) . ?
B4A O12A 1.354(15) . ?
B4A O11A 1.354(16) . ?
O11A C87A 1.467(4) . ?
O12A C88A 1.480(4) . ?
C87A C89A 1.531(5) . ?
C87A C90A 1.537(4) . ?
C87A C88A 1.539(4) . ?
C88A C92A 1.507(5) . ?
C88A C91A 1.533(5) . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
B4B O12B 1.361(18) . ?
B4B O11B 1.363(17) . ?
O11B C87B 1.475(6) . ?
O12B C88B 1.478(7) . ?
C87B C90B 1.526(5) . ?
C87B C88B 1.531(7) . ?
C87B C89B 1.545(5) . ?
C88B C91B 1.517(8) . ?
C88B C92B 1.534(9) . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 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
O2 B1 O3 113.10(14) . . ?
O2 B1 C4 124.12(15) . . ?
O3 B1 C4 122.68(14) . . ?
O5 B2 O6 113.22(15) . . ?
O5 B2 C27 124.62(15) . . ?
O6 B2 C27 122.12(15) . . ?
O9 B3 O8 112.75(15) . . ?
O9 B3 C50 124.18(15) . . ?
O8 B3 C50 123.06(15) . . ?
O1 C1 N1 122.94(14) . . ?
O1 C1 C2 121.90(14) . . ?
N1 C1 C2 115.15(13) . . ?
C1 C2 C3 113.29(13) . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2C 108.9 . . ?
C3 C2 H2C 108.9 . . ?
H2B C2 H2C 107.7 . . ?
C12 C3 C4 113.36(13) . . ?
C12 C3 C2 109.64(12) . . ?
C4 C3 C2 108.94(12) . . ?
C12 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C3 C4 C5 112.93(13) . . ?
C3 C4 B1 114.25(13) . . ?
C5 C4 B1 107.65(13) . . ?
C3 C4 H4B 107.2 . . ?
C5 C4 H4B 107.2 . . ?
B1 C4 H4B 107.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.96(15) . . ?
C7 C6 N1 121.68(14) . . ?
C11 C6 N1 118.33(14) . . ?
C6 C7 C8 119.25(15) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.87(16) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.54(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.01(15) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.36(15) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C17 C12 C13 118.02(15) . . ?
C17 C12 C3 120.66(15) . . ?
C13 C12 C3 121.26(14) . . ?
C14 C13 C12 120.88(17) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.40(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.32(17) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.16(18) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 121.20(18) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O2 C18 C21 109.14(13) . . ?
O2 C18 C20 106.46(13) . . ?
C21 C18 C20 111.02(15) . . ?
O2 C18 C19 101.68(12) . . ?
C21 C18 C19 114.22(14) . . ?
C20 C18 C19 113.53(15) . . ?
O3 C19 C22 109.36(15) . . ?
O3 C19 C23 106.30(15) . . ?
C22 C19 C23 111.23(18) . . ?
O3 C19 C18 101.93(13) . . ?
C22 C19 C18 114.10(16) . . ?
C23 C19 C18 113.16(16) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 N2 123.51(15) . . ?
O4 C24 C25 122.25(15) . . ?
N2 C24 C25 114.19(14) . . ?
C24 C25 C26 113.94(13) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C35 C26 C25 111.28(13) . . ?
C35 C26 C27 111.45(13) . . ?
C25 C26 C27 110.12(13) . . ?
C35 C26 H26 108.0 . . ?
C25 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C28 C27 C26 112.16(13) . . ?
C28 C27 B2 108.45(13) . . ?
C26 C27 B2 113.88(13) . . ?
C28 C27 H27 107.3 . . ?
C26 C27 H27 107.3 . . ?
B2 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.91(16) . . ?
C34 C29 N2 118.00(15) . . ?
C30 C29 N2 122.09(16) . . ?
C29 C30 C31 119.20(19) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 120.79(19) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.60(18) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.33(19) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.16(18) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 C40 118.80(15) . . ?
C36 C35 C26 120.53(15) . . ?
C40 C35 C26 120.65(15) . . ?
C35 C36 C37 120.39(17) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.25(18) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.82(17) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.19(18) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.54(18) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
O5 C41 C43 106.59(14) . . ?
O5 C41 C44 108.39(15) . . ?
C43 C41 C44 110.22(18) . . ?
O5 C41 C42 101.39(13) . . ?
C43 C41 C42 114.11(18) . . ?
C44 C41 C42 115.26(14) . . ?
O6 C42 C45 108.62(15) . . ?
O6 C42 C46 106.93(15) . . ?
C45 C42 C46 110.02(16) . . ?
O6 C42 C41 102.02(13) . . ?
C45 C42 C41 115.67(17) . . ?
C46 C42 C41 112.85(14) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O7 C47 N3 123.54(15) . . ?
O7 C47 C48 121.86(15) . . ?
N3 C47 C48 114.51(14) . . ?
C47 C48 C49 113.66(13) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C58 111.81(12) . . ?
C48 C49 C50 109.99(13) . . ?
C58 C49 C50 113.61(12) . . ?
C48 C49 H49 107.0 . . ?
C58 C49 H49 107.0 . . ?
C50 C49 H49 107.0 . . ?
C51 C50 C49 112.36(13) . . ?
C51 C50 B3 110.59(13) . . ?
C49 C50 B3 109.87(13) . . ?
C51 C50 H50 108.0 . . ?
C49 C50 H50 108.0 . . ?
B3 C50 H50 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 119.60(16) . . ?
C53 C52 N3 117.73(16) . . ?
C57 C52 N3 122.60(15) . . ?
C52 C53 C54 120.17(19) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.46(18) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.72(18) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 119.52(17) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C49 117.92(9) . . ?
C63 C58 C49 122.04(9) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
O8 C64 C67 107.85(14) . . ?
O8 C64 C66 107.27(14) . . ?
C67 C64 C66 110.70(16) . . ?
O8 C64 C65 102.63(13) . . ?
C67 C64 C65 114.83(15) . . ?
C66 C64 C65 112.85(16) . . ?
O9 C65 C68 106.89(14) . . ?
O9 C65 C69 108.33(15) . . ?
C68 C65 C69 111.56(16) . . ?
O9 C65 C64 102.36(13) . . ?
C68 C65 C64 112.50(16) . . ?
C69 C65 C64 114.44(16) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O10 C70 N4 124.28(15) . . ?
O10 C70 C71 121.48(14) . . ?
N4 C70 C71 114.18(13) . . ?
C70 C71 C72 113.98(13) . . ?
C70 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C81 C72 C71 112.45(13) . . ?
C81 C72 C73 111.47(12) . . ?
C71 C72 C73 109.42(12) . . ?
C81 C72 H72 107.8 . . ?
C71 C72 H72 107.8 . . ?
C73 C72 H72 107.8 . . ?
C74 C73 C72 112.34(13) . . ?
C74 C73 B4B 107(2) . . ?
C72 C73 B4B 114(3) . . ?
C74 C73 B4A 109.6(10) . . ?
C72 C73 B4A 111.9(12) . . ?
C74 C73 H73 107.6 . . ?
C72 C73 H73 107.6 . . ?
B4A C73 H73 107.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 119.40(15) . . ?
C76 C75 N4 116.39(14) . . ?
C80 C75 N4 124.17(15) . . ?
C77 C76 C75 120.43(16) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 120.70(16) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 118.83(16) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C80 121.12(16) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C79 C80 C75 119.51(15) . . ?
C79 C80 H80 120.2 . . ?
C75 C80 H80 120.2 . . ?
C86 C81 C82 117.83(15) . . ?
C86 C81 C72 122.63(14) . . ?
C82 C81 C72 119.45(14) . . ?
C83 C82 C81 121.13(16) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C84 C83 C82 120.57(17) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 119.13(16) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C84 C85 C86 120.45(16) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 120.87(15) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C1 N1 C6 124.61(13) . . ?
C1 N1 H1A 111.4(12) . . ?
C6 N1 H1A 124.0(12) . . ?
C24 N2 C29 126.52(14) . . ?
C24 N2 H2A 112.5(14) . . ?
C29 N2 H2A 120.7(14) . . ?
C47 N3 C52 126.53(14) . . ?
C47 N3 H3A 111.5(13) . . ?
C52 N3 H3A 121.9(13) . . ?
C70 N4 C75 129.12(14) . . ?
C70 N4 H4A 111.3(12) . . ?
C75 N4 H4A 119.2(12) . . ?
B1 O2 C18 106.95(12) . . ?
B1 O3 C19 106.30(13) . . ?
B2 O5 C41 107.05(13) . . ?
B2 O6 C42 106.72(13) . . ?
B3 O8 C64 107.53(13) . . ?
B3 O9 C65 108.31(14) . . ?
O12A B4A O11A 112.5(3) . . ?
O12A B4A C73 125.6(11) . . ?
O11A B4A C73 121.8(12) . . ?
B4A O11A C87A 108.0(3) . . ?
B4A O12A C88A 107.5(4) . . ?
O11A C87A C89A 106.6(3) . . ?
O11A C87A C90A 106.6(3) . . ?
C89A C87A C90A 111.1(3) . . ?
O11A C87A C88A 101.7(2) . . ?
C89A C87A C88A 115.9(3) . . ?
C90A C87A C88A 113.8(3) . . ?
O12A C88A C92A 108.8(2) . . ?
O12A C88A C91A 106.9(3) . . ?
C92A C88A C91A 112.3(3) . . ?
O12A C88A C87A 101.7(2) . . ?
C92A C88A C87A 113.5(3) . . ?
C91A C88A C87A 112.7(3) . . ?
C87A C89A H89A 109.5 . . ?
C87A C89A H89B 109.5 . . ?
H89A C89A H89B 109.5 . . ?
C87A C89A H89C 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
C87A C90A H90A 109.5 . . ?
C87A C90A H90B 109.5 . . ?
H90A C90A H90B 109.5 . . ?
C87A C90A H90C 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C88A C91A H91A 109.5 . . ?
C88A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C88A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C88A C92A H92A 109.5 . . ?
C88A C92A H92B 109.5 . . ?
H92A C92A H92B 109.5 . . ?
C88A C92A H92C 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
O12B B4B O11B 112.7(6) . . ?
O12B B4B C73 123.5(13) . . ?
O11B B4B C73 123.7(13) . . ?
B4B O11B C87B 105.3(9) . . ?
B4B O12B C88B 106.4(13) . . ?
O11B C87B C90B 107.4(5) . . ?
O11B C87B C88B 102.7(5) . . ?
C90B C87B C88B 118.6(6) . . ?
O11B C87B C89B 110.6(5) . . ?
C90B C87B C89B 108.5(6) . . ?
C88B C87B C89B 108.8(6) . . ?
O12B C88B C91B 104.7(6) . . ?
O12B C88B C87B 99.0(5) . . ?
C91B C88B C87B 117.0(6) . . ?
O12B C88B C92B 117.0(7) . . ?
C91B C88B C92B 110.2(7) . . ?
C87B C88B C92B 109.0(7) . . ?
C87B C89B H89D 109.5 . . ?
C87B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C87B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C87B C90B H90D 109.5 . . ?
C87B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C87B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C88B C91B H91D 109.5 . . ?
C88B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C88B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C88B C92B H92D 109.5 . . ?
C88B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C88B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 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 65.57(19) . . . . ?
N1 C1 C2 C3 -115.66(15) . . . . ?
C1 C2 C3 C12 51.07(17) . . . . ?
C1 C2 C3 C4 175.64(13) . . . . ?
C12 C3 C4 C5 -56.61(18) . . . . ?
C2 C3 C4 C5 -178.97(13) . . . . ?
C12 C3 C4 B1 179.91(13) . . . . ?
C2 C3 C4 B1 57.55(17) . . . . ?
O2 B1 C4 C3 28.7(2) . . . . ?
O3 B1 C4 C3 -155.04(15) . . . . ?
O2 B1 C4 C5 -97.57(18) . . . . ?
O3 B1 C4 C5 78.7(2) . . . . ?
C11 C6 C7 C8 -0.2(2) . . . . ?
N1 C6 C7 C8 -178.29(16) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C6 1.1(2) . . . . ?
C7 C6 C11 C10 -0.5(2) . . . . ?
N1 C6 C11 C10 177.59(14) . . . . ?
C4 C3 C12 C17 127.43(17) . . . . ?
C2 C3 C12 C17 -110.60(17) . . . . ?
C4 C3 C12 C13 -55.31(19) . . . . ?
C2 C3 C12 C13 66.66(19) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C3 C12 C13 C14 -176.65(15) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C3 C12 C17 C16 177.96(17) . . . . ?
C15 C16 C17 C12 -1.1(3) . . . . ?
O2 C18 C19 O3 30.93(16) . . . . ?
C21 C18 C19 O3 148.32(15) . . . . ?
C20 C18 C19 O3 -83.00(17) . . . . ?
O2 C18 C19 C22 148.68(16) . . . . ?
C21 C18 C19 C22 -93.9(2) . . . . ?
C20 C18 C19 C22 34.8(2) . . . . ?
O2 C18 C19 C23 -82.80(16) . . . . ?
C21 C18 C19 C23 34.6(2) . . . . ?
C20 C18 C19 C23 163.27(15) . . . . ?
O4 C24 C25 C26 -53.5(2) . . . . ?
N2 C24 C25 C26 129.17(15) . . . . ?
C24 C25 C26 C35 -55.05(18) . . . . ?
C24 C25 C26 C27 -179.14(13) . . . . ?
C35 C26 C27 C28 56.66(18) . . . . ?
C25 C26 C27 C28 -179.34(13) . . . . ?
C35 C26 C27 B2 -179.69(13) . . . . ?
C25 C26 C27 B2 -55.70(17) . . . . ?
O5 B2 C27 C28 104.22(18) . . . . ?
O6 B2 C27 C28 -73.2(2) . . . . ?
O5 B2 C27 C26 -21.4(2) . . . . ?
O6 B2 C27 C26 161.18(15) . . . . ?
C34 C29 C30 C31 0.2(3) . . . . ?
N2 C29 C30 C31 179.09(18) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C30 C29 C34 C33 0.5(3) . . . . ?
N2 C29 C34 C33 -178.47(16) . . . . ?
C25 C26 C35 C36 125.41(16) . . . . ?
C27 C26 C35 C36 -111.25(17) . . . . ?
C25 C26 C35 C40 -55.9(2) . . . . ?
C27 C26 C35 C40 67.4(2) . . . . ?
C40 C35 C36 C37 -0.1(3) . . . . ?
C26 C35 C36 C37 178.55(16) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C35 -0.2(3) . . . . ?
C36 C35 C40 C39 0.1(3) . . . . ?
C26 C35 C40 C39 -178.53(16) . . . . ?
O5 C41 C42 O6 -30.21(15) . . . . ?
C43 C41 C42 O6 83.94(17) . . . . ?
C44 C41 C42 O6 -147.02(15) . . . . ?
O5 C41 C42 C45 -147.89(15) . . . . ?
C43 C41 C42 C45 -33.7(2) . . . . ?
C44 C41 C42 C45 95.30(19) . . . . ?
O5 C41 C42 C46 84.17(16) . . . . ?
C43 C41 C42 C46 -161.67(16) . . . . ?
C44 C41 C42 C46 -32.6(2) . . . . ?
O7 C47 C48 C49 -43.3(2) . . . . ?
N3 C47 C48 C49 139.89(15) . . . . ?
C47 C48 C49 C58 -61.88(17) . . . . ?
C47 C48 C49 C50 170.91(13) . . . . ?
C48 C49 C50 C51 172.71(14) . . . . ?
C58 C49 C50 C51 46.52(17) . . . . ?
C48 C49 C50 B3 -63.72(17) . . . . ?
C58 C49 C50 B3 170.09(12) . . . . ?
O9 B3 C50 C51 -158.58(16) . . . . ?
O8 B3 C50 C51 20.5(2) . . . . ?
O9 B3 C50 C49 76.8(2) . . . . ?
O8 B3 C50 C49 -104.14(18) . . . . ?
C57 C52 C53 C54 0.5(3) . . . . ?
N3 C52 C53 C54 177.6(2) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C54 C55 C56 C57 0.4(3) . . . . ?
C53 C52 C57 C56 -0.2(3) . . . . ?
N3 C52 C57 C56 -177.07(15) . . . . ?
C55 C56 C57 C52 -0.3(3) . . . . ?
C48 C49 C58 C59 135.71(11) . . . . ?
C50 C49 C58 C59 -99.06(13) . . . . ?
C48 C49 C58 C63 -42.00(15) . . . . ?
C50 C49 C58 C63 83.23(14) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C49 C58 C59 C60 -177.76(11) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C49 C58 C63 C62 177.66(12) . . . . ?
O8 C64 C65 O9 -24.65(16) . . . . ?
C67 C64 C65 O9 -141.39(15) . . . . ?
C66 C64 C65 O9 90.48(17) . . . . ?
O8 C64 C65 C68 89.72(16) . . . . ?
C67 C64 C65 C68 -27.0(2) . . . . ?
C66 C64 C65 C68 -155.16(15) . . . . ?
O8 C64 C65 C69 -141.59(15) . . . . ?
C67 C64 C65 C69 101.67(19) . . . . ?
C66 C64 C65 C69 -26.5(2) . . . . ?
O10 C70 C71 C72 -49.6(2) . . . . ?
N4 C70 C71 C72 133.03(14) . . . . ?
C70 C71 C72 C81 -60.11(18) . . . . ?
C70 C71 C72 C73 175.44(13) . . . . ?
C81 C72 C73 C74 58.32(17) . . . . ?
C71 C72 C73 C74 -176.67(13) . . . . ?
C81 C72 C73 B4B 179.5(9) . . . . ?
C71 C72 C73 B4B -55.5(9) . . . . ?
C81 C72 C73 B4A -177.8(4) . . . . ?
C71 C72 C73 B4A -52.8(4) . . . . ?
C80 C75 C76 C77 -0.9(2) . . . . ?
N4 C75 C76 C77 176.83(15) . . . . ?
C75 C76 C77 C78 0.1(3) . . . . ?
C76 C77 C78 C79 0.6(3) . . . . ?
C77 C78 C79 C80 -0.4(3) . . . . ?
C78 C79 C80 C75 -0.5(3) . . . . ?
C76 C75 C80 C79 1.1(2) . . . . ?
N4 C75 C80 C79 -176.44(15) . . . . ?
C71 C72 C81 C86 -41.4(2) . . . . ?
C73 C72 C81 C86 81.87(18) . . . . ?
C71 C72 C81 C82 142.07(15) . . . . ?
C73 C72 C81 C82 -94.63(17) . . . . ?
C86 C81 C82 C83 -1.2(3) . . . . ?
C72 C81 C82 C83 175.50(16) . . . . ?
C81 C82 C83 C84 1.4(3) . . . . ?
C82 C83 C84 C85 -0.3(3) . . . . ?
C83 C84 C85 C86 -0.9(3) . . . . ?
C84 C85 C86 C81 1.2(3) . . . . ?
C82 C81 C86 C85 -0.1(2) . . . . ?
C72 C81 C86 C85 -176.64(15) . . . . ?
O1 C1 N1 C6 1.8(2) . . . . ?
C2 C1 N1 C6 -176.96(13) . . . . ?
C7 C6 N1 C1 -51.1(2) . . . . ?
C11 C6 N1 C1 130.78(16) . . . . ?
O4 C24 N2 C29 -5.1(3) . . . . ?
C25 C24 N2 C29 172.22(15) . . . . ?
C34 C29 N2 C24 -145.72(17) . . . . ?
C30 C29 N2 C24 35.4(3) . . . . ?
O7 C47 N3 C52 -3.0(3) . . . . ?
C48 C47 N3 C52 173.71(15) . . . . ?
C53 C52 N3 C47 150.31(19) . . . . ?
C57 C52 N3 C47 -32.7(3) . . . . ?
O10 C70 N4 C75 -5.8(3) . . . . ?
C71 C70 N4 C75 171.47(14) . . . . ?
C76 C75 N4 C70 179.52(15) . . . . ?
C80 C75 N4 C70 -2.9(3) . . . . ?
O3 B1 O2 C18 9.61(18) . . . . ?
C4 B1 O2 C18 -173.83(15) . . . . ?
C21 C18 O2 B1 -146.19(14) . . . . ?
C20 C18 O2 B1 93.91(16) . . . . ?
C19 C18 O2 B1 -25.18(16) . . . . ?
O2 B1 O3 C19 11.70(19) . . . . ?
C4 B1 O3 C19 -164.91(15) . . . . ?
C22 C19 O3 B1 -147.48(17) . . . . ?
C23 C19 O3 B1 92.35(17) . . . . ?
C18 C19 O3 B1 -26.37(17) . . . . ?
O6 B2 O5 C41 -11.05(19) . . . . ?
C27 B2 O5 C41 171.33(15) . . . . ?
C43 C41 O5 B2 -94.21(19) . . . . ?
C44 C41 O5 B2 147.17(15) . . . . ?
C42 C41 O5 B2 25.45(16) . . . . ?
O5 B2 O6 C42 -9.99(19) . . . . ?
C27 B2 O6 C42 167.70(15) . . . . ?
C45 C42 O6 B2 147.57(17) . . . . ?
C46 C42 O6 B2 -93.73(16) . . . . ?
C41 C42 O6 B2 24.95(17) . . . . ?
O9 B3 O8 C64 -10.56(19) . . . . ?
C50 B3 O8 C64 170.30(15) . . . . ?
C67 C64 O8 B3 143.47(15) . . . . ?
C66 C64 O8 B3 -97.26(17) . . . . ?
C65 C64 O8 B3 21.85(17) . . . . ?
O8 B3 O9 C65 -6.7(2) . . . . ?
C50 B3 O9 C65 172.47(15) . . . . ?
C68 C65 O9 B3 -98.79(17) . . . . ?
C69 C65 O9 B3 140.87(16) . . . . ?
C64 C65 O9 B3 19.63(18) . . . . ?
C74 C73 B4A O12A 81(3) . . . . ?
C72 C73 B4A O12A -44(2) . . . . ?
C74 C73 B4A O11A -95.5(17) . . . . ?
C72 C73 B4A O11A 139.2(19) . . . . ?
O12A B4A O11A C87A -10(2) . . . . ?
C73 B4A O11A C87A 166.9(15) . . . . ?
O11A B4A O12A C88A -10(2) . . . . ?
C73 B4A O12A C88A 173.5(18) . . . . ?
B4A O11A C87A C89A -97.5(14) . . . . ?
B4A O11A C87A C90A 143.8(13) . . . . ?
B4A O11A C87A C88A 24.3(13) . . . . ?
B4A O12A C88A C92A -96.3(14) . . . . ?
B4A O12A C88A C91A 142.2(13) . . . . ?
B4A O12A C88A C87A 23.8(14) . . . . ?
O11A C87A C88A O12A -28.3(3) . . . . ?
C89A C87A C88A O12A 86.8(3) . . . . ?
C90A C87A C88A O12A -142.5(3) . . . . ?
O11A C87A C88A C92A 88.4(3) . . . . ?
C89A C87A C88A C92A -156.5(3) . . . . ?
C90A C87A C88A C92A -25.8(4) . . . . ?
O11A C87A C88A C91A -142.4(3) . . . . ?
C89A C87A C88A C91A -27.3(4) . . . . ?
C90A C87A C88A C91A 103.3(4) . . . . ?
C74 C73 B4B O12B 34(6) . . . . ?
C72 C73 B4B O12B -90(5) . . . . ?
C74 C73 B4B O11B -145(5) . . . . ?
C72 C73 B4B O11B 90(5) . . . . ?
O12B B4B O11B C87B -6(5) . . . . ?
C73 B4B O11B C87B 173(4) . . . . ?
O11B B4B O12B C88B -18(5) . . . . ?
C73 B4B O12B C88B 162(4) . . . . ?
B4B O11B C87B C90B 153(3) . . . . ?
B4B O11B C87B C88B 27(3) . . . . ?
B4B O11B C87B C89B -89(3) . . . . ?
B4B O12B C88B C91B 154(3) . . . . ?
B4B O12B C88B C87B 33(3) . . . . ?
B4B O12B C88B C92B -84(3) . . . . ?
O11B C87B C88B O12B -35.7(6) . . . . ?
C90B C87B C88B O12B -153.8(6) . . . . ?
C89B C87B C88B O12B 81.6(6) . . . . ?
O11B C87B C88B C91B -147.3(7) . . . . ?
C90B C87B C88B C91B 94.6(8) . . . . ?
C89B C87B C88B C91B -30.0(8) . . . . ?
O11B C87B C88B C92B 87.0(6) . . . . ?
C90B C87B C88B C92B -31.1(8) . . . . ?
C89B C87B C88B C92B -155.7(6) . . . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.052

