# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mo_AC_CF3_0m
_database_code_depnum_ccdc_archive 'CCDC 1409206'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29 B2 F3 N2 O2'
_chemical_formula_weight         444.10
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3258(3)
_cell_length_b                   12.8123(3)
_cell_length_c                   14.6052(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.6129(8)
_cell_angle_gamma                90
_cell_volume                     2229.42(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6760
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            17498
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5055
_reflns_number_gt                4152
_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       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0530P)²+0.8822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5055
_refine_ls_number_parameters     360
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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
B2 B 0.70522(12) 0.56535(11) 0.43706(10) 0.0133(3) Uani 1 1 d . . . . .
B1 B 0.57096(11) 0.42814(11) 0.33350(10) 0.0124(3) Uani 1 1 d D . . . .
N1 N 0.69596(9) 0.55925(9) 0.53019(8) 0.0152(2) Uani 1 1 d . . . . .
H1 H 0.6291 0.5493 0.5268 0.018 Uiso 1 1 calc R U . . .
N2 N 0.81431(9) 0.58473(8) 0.44722(8) 0.0145(2) Uani 1 1 d . . . . .
H2A H 0.8229 0.5888 0.3910 0.017 Uiso 1 1 calc R U . . .
O1 O 0.60397(8) 0.34987(7) 0.28981(7) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.33551(11) 0.62051(11) 0.02222(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.43476(10) 0.62994(10) 0.12597(9) 0.0148(3) Uani 1 1 d . . . . .
H2 H 0.4628 0.7034 0.1341 0.018 Uiso 1 1 calc R U . . .
C3 C 0.53004(10) 0.55754(10) 0.13439(9) 0.0149(3) Uani 1 1 d . . . . .
H3A H 0.5034 0.4843 0.1235 0.018 Uiso 1 1 calc R U . . .
H3B H 0.5532 0.5756 0.0807 0.018 Uiso 1 1 calc R U . . .
C4 C 0.63046(10) 0.56829(10) 0.24012(9) 0.0138(3) Uani 1 1 d . . . . .
H4A H 0.6611 0.6399 0.2476 0.017 Uiso 1 1 calc R U . . .
H4B H 0.6899 0.5191 0.2450 0.017 Uiso 1 1 calc R U . . .
C5 C 0.60003(10) 0.54639(10) 0.32875(9) 0.0123(2) Uani 1 1 d . . . . .
C6 C 0.50083(10) 0.61770(10) 0.31715(9) 0.0147(3) Uani 1 1 d . . . . .
H6A H 0.4769 0.5989 0.3701 0.018 Uiso 1 1 calc R U . . .
H6B H 0.5265 0.6912 0.3286 0.018 Uiso 1 1 calc R U . . .
C7 C 0.40054(10) 0.60781(11) 0.21120(10) 0.0168(3) Uani 1 1 d . . . . .
H7A H 0.3413 0.6576 0.2057 0.020 Uiso 1 1 calc R U . . .
H7B H 0.3692 0.5364 0.2027 0.020 Uiso 1 1 calc R U . . .
O2 O 0.51856(9) 0.39242(10) 0.39024(9) 0.0141(3) Uani 0.9 1 d D U P A 1
C8 C 0.55426(13) 0.25318(11) 0.30425(12) 0.0179(3) Uani 0.9 1 d D U P A 1
C9 C 0.54020(13) 0.27953(11) 0.40196(12) 0.0173(3) Uani 0.9 1 d D U P A 1
C10 C 0.44268(14) 0.23670(14) 0.20995(13) 0.0290(4) Uani 0.9 1 d D U P A 1
H10A H 0.4546 0.2382 0.1484 0.044 Uiso 0.9 1 calc R U P A 1
H10B H 0.3904 0.2923 0.2059 0.044 Uiso 0.9 1 calc R U P A 1
H10C H 0.4112 0.1690 0.2148 0.044 Uiso 0.9 1 calc R U P A 1
C11 C 0.63471(19) 0.1644(2) 0.31640(19) 0.0281(5) Uani 0.9 1 d D U P A 1
H11A H 0.6383 0.1532 0.2515 0.042 Uiso 0.9 1 calc R U P A 1
H11B H 0.6082 0.1005 0.3355 0.042 Uiso 0.9 1 calc R U P A 1
H11C H 0.7096 0.1820 0.3701 0.042 Uiso 0.9 1 calc R U P A 1
C12 C 0.44309(19) 0.2251(3) 0.40984(18) 0.0261(5) Uani 0.9 1 d D U P A 1
H12A H 0.3724 0.2449 0.3514 0.039 Uiso 0.9 1 calc R U P A 1
H12B H 0.4411 0.2458 0.4736 0.039 Uiso 0.9 1 calc R U P A 1
H12C H 0.4531 0.1493 0.4096 0.039 Uiso 0.9 1 calc R U P A 1
C13 C 0.64899(14) 0.26518(13) 0.50043(12) 0.0266(4) Uani 0.9 1 d D U P A 1
H13A H 0.6659 0.1906 0.5127 0.040 Uiso 0.9 1 calc R U P A 1
H13B H 0.6402 0.2954 0.5581 0.040 Uiso 0.9 1 calc R U P A 1
H13C H 0.7106 0.3004 0.4936 0.040 Uiso 0.9 1 calc R U P A 1
O2' O 0.4912(10) 0.3890(9) 0.3588(10) 0.0197(17) Uani 0.1 1 d D U P A 2
C8' C 0.6069(7) 0.2502(9) 0.3568(8) 0.0231(15) Uani 0.1 1 d D U P A 2
C9' C 0.4877(7) 0.2750(8) 0.3448(8) 0.0217(13) Uani 0.1 1 d D U P A 2
C10' C 0.6105(15) 0.161(2) 0.2895(15) 0.025(3) Uani 0.1 1 d D U P A 2
H10D H 0.5672 0.1807 0.2173 0.037 Uiso 0.1 1 calc R U P A 2
H10E H 0.5782 0.0986 0.3039 0.037 Uiso 0.1 1 calc R U P A 2
H10F H 0.6886 0.1478 0.3039 0.037 Uiso 0.1 1 calc R U P A 2
C11' C 0.6981(9) 0.2399(12) 0.4661(8) 0.030(3) Uani 0.1 1 d D U P A 2
H11D H 0.7704 0.2275 0.4656 0.045 Uiso 0.1 1 calc R U P A 2
H11E H 0.6806 0.1811 0.4994 0.045 Uiso 0.1 1 calc R U P A 2
H11F H 0.7021 0.3043 0.5037 0.045 Uiso 0.1 1 calc R U P A 2
C12' C 0.3913(9) 0.2534(12) 0.2399(8) 0.028(2) Uani 0.1 1 d D U P A 2
H12D H 0.4052 0.2893 0.1873 0.043 Uiso 0.1 1 calc R U P A 2
H12E H 0.3211 0.2791 0.2379 0.043 Uiso 0.1 1 calc R U P A 2
H12F H 0.3855 0.1781 0.2267 0.043 Uiso 0.1 1 calc R U P A 2
C13' C 0.4641(16) 0.227(3) 0.4289(13) 0.023(3) Uani 0.1 1 d D U P A 2
H13D H 0.3840 0.2339 0.4103 0.035 Uiso 0.1 1 calc R U P A 2
H13E H 0.5083 0.2638 0.4936 0.035 Uiso 0.1 1 calc R U P A 2
H13F H 0.4849 0.1532 0.4368 0.035 Uiso 0.1 1 calc R U P A 2
C14 C 0.90928(10) 0.59776(10) 0.54107(9) 0.0136(3) Uani 1 1 d . . . . .
C15 C 1.01368(11) 0.61928(10) 0.54756(10) 0.0173(3) Uani 1 1 d . . . . .
H15 H 1.0225 0.6273 0.4869 0.021 Uiso 1 1 calc R U . . .
C16 C 1.10716(11) 0.62936(10) 0.64408(10) 0.0191(3) Uani 1 1 d . . . . .
H16 H 1.1788 0.6441 0.6478 0.023 Uiso 1 1 calc R U . . .
C17 C 1.09669(11) 0.61837(10) 0.73253(10) 0.0186(3) Uani 1 1 d . . . . .
H17 H 1.1610 0.6251 0.7968 0.022 Uiso 1 1 calc R U . . .
C18 C 0.99047(11) 0.59702(10) 0.72925(10) 0.0159(3) Uani 1 1 d . . . . .
C19 C 0.97522(11) 0.58536(10) 0.81879(10) 0.0192(3) Uani 1 1 d . . . . .
H19 H 1.0379 0.5908 0.8843 0.023 Uiso 1 1 calc R U . . .
C20 C 0.87065(12) 0.56626(11) 0.81121(10) 0.0212(3) Uani 1 1 d . . . . .
H20 H 0.8618 0.5584 0.8719 0.025 Uiso 1 1 calc R U . . .
C21 C 0.77623(11) 0.55811(11) 0.71557(10) 0.0197(3) Uani 1 1 d . . . . .
H21 H 0.7043 0.5456 0.7121 0.024 Uiso 1 1 calc R U . . .
C22 C 0.78762(10) 0.56827(10) 0.62670(9) 0.0146(3) Uani 1 1 d . . . . .
C23 C 0.89515(10) 0.58723(9) 0.63164(9) 0.0134(3) Uani 1 1 d . . . . .
F1 F 0.29131(7) 0.52340(7) 0.00294(6) 0.0300(2) Uani 1 1 d . . . . .
F2 F 0.36184(7) 0.64320(7) -0.05441(6) 0.0265(2) Uani 1 1 d . . . . .
F3 F 0.25090(6) 0.68493(7) 0.01096(6) 0.0254(2) Uani 1 1 d . . . . .


_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
B2 N2 1.4155(18) . ?
B2 N1 1.4219(17) . ?
B2 C5 1.5935(17) . ?
B1 O1 1.3631(17) . ?
B1 O2' 1.368(9) . ?
B1 O2 1.3792(18) . ?
B1 C5 1.5729(19) . ?
N1 C22 1.3963(16) . ?
N2 C14 1.3979(15) . ?
O1 C8 1.4639(17) . ?
O1 C8' 1.598(12) . ?
C1 F2 1.3461(16) . ?
C1 F3 1.3467(16) . ?
C1 F1 1.3511(16) . ?
C1 C2 1.5049(17) . ?
C2 C7 1.5319(17) . ?
C2 C3 1.5322(18) . ?
C3 C4 1.5306(16) . ?
C4 C5 1.5457(16) . ?
C5 C6 1.5525(17) . ?
C6 C7 1.5310(17) . ?
O2 C9 1.4697(18) . ?
C8 C11 1.518(2) . ?
C8 C10 1.522(2) . ?
C8 C9 1.557(2) . ?
C9 C12 1.519(2) . ?
C9 C13 1.528(2) . ?
O2' C9' 1.473(9) . ?
C8' C10' 1.518(5) . ?
C8' C11' 1.518(5) . ?
C8' C9' 1.551(5) . ?
C9' C12' 1.520(5) . ?
C9' C13' 1.526(5) . ?
C14 C15 1.3793(18) . ?
C14 C23 1.4236(17) . ?
C15 C16 1.4079(18) . ?
C16 C17 1.3674(19) . ?
C17 C18 1.4213(19) . ?
C18 C19 1.4183(19) . ?
C18 C23 1.4280(17) . ?
C19 C20 1.370(2) . ?
C20 C21 1.4038(18) . ?
C21 C22 1.3789(18) . ?
C22 C23 1.4229(18) . ?

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
N2 B2 N1 115.75(11) . . ?
N2 B2 C5 122.42(11) . . ?
N1 B2 C5 121.77(11) . . ?
O1 B1 O2' 108.0(5) . . ?
O1 B1 O2 113.17(12) . . ?
O1 B1 C5 123.40(11) . . ?
O2' B1 C5 127.0(5) . . ?
O2 B1 C5 123.17(12) . . ?
C22 N1 B2 123.34(11) . . ?
C14 N2 B2 124.05(11) . . ?
B1 O1 C8 107.06(10) . . ?
B1 O1 C8' 103.1(4) . . ?
F2 C1 F3 106.38(10) . . ?
F2 C1 F1 106.10(11) . . ?
F3 C1 F1 106.02(11) . . ?
F2 C1 C2 112.39(11) . . ?
F3 C1 C2 112.57(11) . . ?
F1 C1 C2 112.85(11) . . ?
C1 C2 C7 110.86(10) . . ?
C1 C2 C3 110.80(10) . . ?
C7 C2 C3 111.12(10) . . ?
C4 C3 C2 110.18(10) . . ?
C3 C4 C5 112.94(10) . . ?
C4 C5 C6 109.37(10) . . ?
C4 C5 B1 111.96(10) . . ?
C6 C5 B1 110.93(10) . . ?
C4 C5 B2 111.08(10) . . ?
C6 C5 B2 110.24(10) . . ?
B1 C5 B2 103.15(10) . . ?
C7 C6 C5 112.13(10) . . ?
C6 C7 C2 111.29(10) . . ?
B1 O2 C9 105.71(12) . . ?
O1 C8 C11 108.04(16) . . ?
O1 C8 C10 107.98(13) . . ?
C11 C8 C10 110.74(14) . . ?
O1 C8 C9 101.33(11) . . ?
C11 C8 C9 115.07(15) . . ?
C10 C8 C9 112.93(13) . . ?
O2 C9 C12 109.36(18) . . ?
O2 C9 C13 106.37(12) . . ?
C12 C9 C13 110.76(14) . . ?
O2 C9 C8 101.80(11) . . ?
C12 C9 C8 115.22(16) . . ?
C13 C9 C8 112.55(13) . . ?
B1 O2' C9' 107.8(9) . . ?
C10' C8' C11' 111.9(7) . . ?
C10' C8' C9' 114.1(7) . . ?
C11' C8' C9' 115.7(7) . . ?
C10' C8' O1 101.6(13) . . ?
C11' C8' O1 120.1(9) . . ?
C9' C8' O1 91.4(7) . . ?
O2' C9' C12' 106.3(10) . . ?
O2' C9' C13' 106.9(16) . . ?
C12' C9' C13' 110.7(7) . . ?
O2' C9' C8' 102.7(8) . . ?
C12' C9' C8' 115.9(6) . . ?
C13' C9' C8' 113.4(7) . . ?
C15 C14 N2 122.24(11) . . ?
C15 C14 C23 120.28(11) . . ?
N2 C14 C23 117.47(11) . . ?
C14 C15 C16 120.00(12) . . ?
C17 C16 C15 121.16(12) . . ?
C16 C17 C18 120.64(12) . . ?
C19 C18 C17 122.76(12) . . ?
C19 C18 C23 118.72(12) . . ?
C17 C18 C23 118.53(12) . . ?
C20 C19 C18 120.34(12) . . ?
C19 C20 C21 121.31(12) . . ?
C22 C21 C20 120.13(12) . . ?
C21 C22 N1 121.80(12) . . ?
C21 C22 C23 120.09(11) . . ?
N1 C22 C23 118.10(11) . . ?
C22 C23 C14 121.22(11) . . ?
C22 C23 C18 119.39(11) . . ?
C14 C23 C18 119.38(11) . . ?

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
N2 B2 N1 C22 -1.91(18) . . . . ?
C5 B2 N1 C22 175.45(11) . . . . ?
N1 B2 N2 C14 -0.12(18) . . . . ?
C5 B2 N2 C14 -177.46(11) . . . . ?
O2' B1 O1 C8 -9.4(6) . . . . ?
O2 B1 O1 C8 9.65(14) . . . . ?
C5 B1 O1 C8 -176.00(11) . . . . ?
O2' B1 O1 C8' -39.0(7) . . . . ?
O2 B1 O1 C8' -20.0(4) . . . . ?
C5 B1 O1 C8' 154.4(3) . . . . ?
F2 C1 C2 C7 177.75(11) . . . . ?
F3 C1 C2 C7 57.64(14) . . . . ?
F1 C1 C2 C7 -62.32(15) . . . . ?
F2 C1 C2 C3 -58.39(14) . . . . ?
F3 C1 C2 C3 -178.50(11) . . . . ?
F1 C1 C2 C3 61.55(15) . . . . ?
C1 C2 C3 C4 179.80(10) . . . . ?
C7 C2 C3 C4 -56.49(13) . . . . ?
C2 C3 C4 C5 56.58(14) . . . . ?
C3 C4 C5 C6 -54.60(13) . . . . ?
C3 C4 C5 B1 68.77(13) . . . . ?
C3 C4 C5 B2 -176.50(10) . . . . ?
O1 B1 C5 C4 20.53(16) . . . . ?
O2' B1 C5 C4 -143.5(7) . . . . ?
O2 B1 C5 C4 -165.68(11) . . . . ?
O1 B1 C5 C6 143.01(11) . . . . ?
O2' B1 C5 C6 -21.0(7) . . . . ?
O2 B1 C5 C6 -43.19(16) . . . . ?
O1 B1 C5 B2 -98.97(13) . . . . ?
O2' B1 C5 B2 97.0(7) . . . . ?
O2 B1 C5 B2 74.82(14) . . . . ?
N2 B2 C5 C4 -8.41(17) . . . . ?
N1 B2 C5 C4 174.41(11) . . . . ?
N2 B2 C5 C6 -129.80(13) . . . . ?
N1 B2 C5 C6 53.02(15) . . . . ?
N2 B2 C5 B1 111.70(13) . . . . ?
N1 B2 C5 B1 -65.48(15) . . . . ?
C4 C5 C6 C7 53.59(13) . . . . ?
B1 C5 C6 C7 -70.38(13) . . . . ?
B2 C5 C6 C7 176.00(10) . . . . ?
C5 C6 C7 C2 -55.57(14) . . . . ?
C1 C2 C7 C6 -179.73(10) . . . . ?
C3 C2 C7 C6 56.59(14) . . . . ?
O1 B1 O2 C9 12.58(14) . . . . ?
O2' B1 O2 C9 90.0(17) . . . . ?
C5 B1 O2 C9 -161.79(12) . . . . ?
B1 O1 C8 C11 -147.29(13) . . . . ?
C8' O1 C8 C11 -61.2(8) . . . . ?
B1 O1 C8 C10 92.89(13) . . . . ?
C8' O1 C8 C10 179.0(8) . . . . ?
B1 O1 C8 C9 -25.97(13) . . . . ?
C8' O1 C8 C9 60.2(8) . . . . ?
B1 O2 C9 C12 -149.92(14) . . . . ?
B1 O2 C9 C13 90.43(13) . . . . ?
B1 O2 C9 C8 -27.59(13) . . . . ?
O1 C8 C9 O2 32.24(13) . . . . ?
C11 C8 C9 O2 148.50(15) . . . . ?
C10 C8 C9 O2 -83.01(14) . . . . ?
O1 C8 C9 C12 150.45(17) . . . . ?
C11 C8 C9 C12 -93.3(2) . . . . ?
C10 C8 C9 C12 35.2(2) . . . . ?
O1 C8 C9 C13 -81.26(14) . . . . ?
C11 C8 C9 C13 35.0(2) . . . . ?
C10 C8 C9 C13 163.49(14) . . . . ?
O1 B1 O2' C9' 9.5(10) . . . . ?
O2 B1 O2' C9' -100(2) . . . . ?
C5 B1 O2' C9' 175.5(5) . . . . ?
B1 O1 C8' C10' 164.5(7) . . . . ?
C8 O1 C8' C10' 62.8(8) . . . . ?
B1 O1 C8' C11' -71.5(7) . . . . ?
C8 O1 C8' C11' -173.2(12) . . . . ?
B1 O1 C8' C9' 49.5(5) . . . . ?
C8 O1 C8' C9' -52.2(6) . . . . ?
B1 O2' C9' C12' -97.3(10) . . . . ?
B1 O2' C9' C13' 144.5(9) . . . . ?
B1 O2' C9' C8' 24.9(11) . . . . ?
C10' C8' C9' O2' -145.7(14) . . . . ?
C11' C8' C9' O2' 82.4(12) . . . . ?
O1 C8' C9' O2' -42.3(8) . . . . ?
C10' C8' C9' C12' -30.3(15) . . . . ?
C11' C8' C9' C12' -162.2(11) . . . . ?
O1 C8' C9' C12' 73.1(10) . . . . ?
C10' C8' C9' C13' 99.4(19) . . . . ?
C11' C8' C9' C13' -32.5(16) . . . . ?
O1 C8' C9' C13' -157.2(14) . . . . ?
B2 N2 C14 C15 -178.25(12) . . . . ?
B2 N2 C14 C23 2.22(18) . . . . ?
N2 C14 C15 C16 -178.56(12) . . . . ?
C23 C14 C15 C16 0.96(19) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 -179.74(12) . . . . ?
C16 C17 C18 C23 0.06(19) . . . . ?
C17 C18 C19 C20 179.08(13) . . . . ?
C23 C18 C19 C20 -0.72(19) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C20 C21 C22 N1 179.12(12) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
B2 N1 C22 C21 -177.55(12) . . . . ?
B2 N1 C22 C23 1.68(18) . . . . ?
C21 C22 C23 C14 179.83(12) . . . . ?
N1 C22 C23 C14 0.58(18) . . . . ?
C21 C22 C23 C18 -0.86(18) . . . . ?
N1 C22 C23 C18 179.89(11) . . . . ?
C15 C14 C23 C22 178.02(12) . . . . ?
N2 C14 C23 C22 -2.43(17) . . . . ?
C15 C14 C23 C18 -1.28(18) . . . . ?
N2 C14 C23 C18 178.26(11) . . . . ?
C19 C18 C23 C22 1.26(18) . . . . ?
C17 C18 C23 C22 -178.55(12) . . . . ?
C19 C18 C23 C14 -179.42(11) . . . . ?
C17 C18 C23 C14 0.77(18) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_Cholestone_DiasI_15
_database_code_depnum_ccdc_archive 'CCDC 1409207'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H66 B2 N2 O2'
_chemical_formula_weight         664.59
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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_H-M   P21
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   7.2020(9)
_cell_length_b                   39.014(4)
_cell_length_c                   13.9823(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.614(4)
_cell_angle_gamma                90
_cell_volume                     3928.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6644
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            39294
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.493
_diffrn_reflns_point_group_measured_fraction_full 0.505
_reflns_number_total             9504
_reflns_number_gt                7566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 _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       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+1.0995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_number_reflns         9504
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_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
B2A B 0.0993(9) 0.42798(14) 0.6032(5) 0.0305(13) Uani 1 1 d . . . . .
N1A N -0.0742(7) 0.41159(11) 0.5867(4) 0.0363(11) Uani 1 1 d . . . . .
H1A H -0.1612 0.4227 0.5548 0.044 Uiso 1 1 calc R U . . .
N2A N 0.2295(7) 0.41007(10) 0.6581(4) 0.0305(10) Uani 1 1 d . . . . .
H2A H 0.3361 0.4202 0.6710 0.037 Uiso 1 1 calc R U . . .
B1A B 0.2298(10) 0.45100(16) 0.4525(6) 0.0381(10) Uani 0.7 1 d D U P A 1
O1A O 0.4066(8) 0.44170(19) 0.4424(5) 0.0490(15) Uani 0.7 1 d D U P A 1
O2A O 0.1327(8) 0.45257(15) 0.3697(4) 0.0389(12) Uani 0.7 1 d D U P A 1
C1A C 0.4317(12) 0.4295(2) 0.3443(6) 0.0467(15) Uani 0.7 1 d D U P A 1
C2A C 0.2310(13) 0.43072(18) 0.3009(5) 0.0447(14) Uani 0.7 1 d D U P A 1
C3A C 0.5641(16) 0.4549(3) 0.3000(8) 0.055(3) Uani 0.7 1 d D U P A 1
H3AA H 0.5754 0.4500 0.2315 0.082 Uiso 0.7 1 calc R U P A 1
H3AB H 0.6863 0.4528 0.3310 0.082 Uiso 0.7 1 calc R U P A 1
H3AC H 0.5164 0.4782 0.3087 0.082 Uiso 0.7 1 calc R U P A 1
C4A C 0.5158(16) 0.3942(3) 0.3515(10) 0.056(3) Uani 0.7 1 d D U P A 1
H4AA H 0.5342 0.3849 0.2871 0.084 Uiso 0.7 1 calc R U P A 1
H4AB H 0.4322 0.3791 0.3869 0.084 Uiso 0.7 1 calc R U P A 1
H4AC H 0.6357 0.3955 0.3850 0.084 Uiso 0.7 1 calc R U P A 1
C5A C 0.2132(18) 0.4461(3) 0.2006(7) 0.056(2) Uani 0.7 1 d D U P A 1
H5AA H 0.2797 0.4316 0.1551 0.084 Uiso 0.7 1 calc R U P A 1
H5AB H 0.2666 0.4692 0.2004 0.084 Uiso 0.7 1 calc R U P A 1
H5AC H 0.0817 0.4473 0.1820 0.084 Uiso 0.7 1 calc R U P A 1
C6A C 0.1290(17) 0.3959(2) 0.3051(9) 0.058(2) Uani 0.7 1 d D U P A 1
H6AA H -0.0054 0.3998 0.3037 0.087 Uiso 0.7 1 d R U P A 1
H6AB H 0.1635 0.3838 0.3642 0.087 Uiso 0.7 1 d R U P A 1
H6AC H 0.1640 0.3819 0.2499 0.087 Uiso 0.7 1 d R U P A 1
B1A' B 0.2298(10) 0.45100(16) 0.4525(6) 0.0381(10) Uani 0.3 1 d D U P A 2
O1A' O 0.3929(11) 0.4340(3) 0.4538(7) 0.0354(19) Uani 0.3 1 d D U P A 2
O2A' O 0.1266(13) 0.4393(3) 0.3778(6) 0.0405(19) Uani 0.3 1 d D U P A 2
C1A' C 0.4478(15) 0.4310(3) 0.3533(9) 0.041(2) Uani 0.3 1 d D U P A 2
C2A' C 0.2573(19) 0.4335(3) 0.2990(7) 0.042(2) Uani 0.3 1 d D U P A 2
C3A' C 0.575(3) 0.4609(6) 0.3345(15) 0.047(4) Uani 0.3 1 d D U P A 2
H3AD H 0.6540 0.4556 0.2797 0.071 Uiso 0.3 1 calc R U P A 2
H3AE H 0.6536 0.4650 0.3911 0.071 Uiso 0.3 1 calc R U P A 2
H3AF H 0.5010 0.4814 0.3206 0.071 Uiso 0.3 1 calc R U P A 2
C4A' C 0.547(3) 0.3972(5) 0.3438(17) 0.054(4) Uani 0.3 1 d D U P A 2
H4AD H 0.5988 0.3952 0.2794 0.081 Uiso 0.3 1 calc R U P A 2
H4AE H 0.4599 0.3784 0.3546 0.081 Uiso 0.3 1 calc R U P A 2
H4AF H 0.6485 0.3959 0.3912 0.081 Uiso 0.3 1 calc R U P A 2
C5A' C 0.238(3) 0.4627(5) 0.2267(12) 0.055(4) Uani 0.3 1 d D U P A 2
H5AD H 0.3321 0.4602 0.1772 0.082 Uiso 0.3 1 calc R U P A 2
H5AE H 0.2550 0.4847 0.2594 0.082 Uiso 0.3 1 calc R U P A 2
H5AF H 0.1139 0.4619 0.1971 0.082 Uiso 0.3 1 calc R U P A 2
C6A' C 0.196(3) 0.3992(4) 0.2531(13) 0.048(4) Uani 0.3 1 d D U P A 2
H6AD H 0.2492 0.3973 0.1892 0.072 Uiso 0.3 1 d R U P A 2
H6AE H 0.0600 0.3985 0.2480 0.072 Uiso 0.3 1 d R U P A 2
H6AF H 0.2396 0.3802 0.2931 0.072 Uiso 0.3 1 d R U P A 2
C7A C -0.1123(8) 0.37799(14) 0.6199(4) 0.0340(13) Uani 1 1 d . . . . .
C8A C -0.2792(9) 0.36187(17) 0.5960(6) 0.0486(17) Uani 1 1 d . . . . .
H8A H -0.3715 0.3733 0.5590 0.058 Uiso 1 1 calc R U . . .
C9A C -0.3070(9) 0.32808(17) 0.6286(6) 0.0478(17) Uani 1 1 d . . . . .
H9A H -0.4204 0.3168 0.6132 0.057 Uiso 1 1 calc R U . . .
C10A C -0.1759(9) 0.31104(15) 0.6814(5) 0.0419(15) Uani 1 1 d . . . . .
H10A H -0.2004 0.2883 0.7023 0.050 Uiso 1 1 calc R U . . .
C11A C -0.0050(9) 0.32651(15) 0.7056(5) 0.0381(14) Uani 1 1 d . . . . .
C12A C 0.1373(9) 0.30943(14) 0.7563(5) 0.0388(14) Uani 1 1 d . . . . .
H12A H 0.1185 0.2865 0.7768 0.047 Uiso 1 1 calc R U . . .
C13A C 0.3007(9) 0.32526(14) 0.7761(5) 0.0413(14) Uani 1 1 d . . . . .
H13A H 0.3943 0.3133 0.8111 0.050 Uiso 1 1 calc R U . . .
C14A C 0.3343(9) 0.35937(14) 0.7454(5) 0.0360(13) Uani 1 1 d . . . . .
H14A H 0.4493 0.3701 0.7603 0.043 Uiso 1 1 calc R U . . .
C15A C 0.2009(8) 0.37687(13) 0.6943(4) 0.0303(12) Uani 1 1 d . . . . .
C16A C 0.0277(8) 0.36098(14) 0.6729(4) 0.0332(13) Uani 1 1 d . . . . .
C17A C 0.1439(8) 0.46383(13) 0.5513(4) 0.0305(12) Uani 1 1 d . . . . .
C18A C -0.0302(7) 0.48521(13) 0.5344(5) 0.0323(12) Uani 1 1 d . . . . .
H18A H -0.0917 0.4891 0.5964 0.039 Uiso 1 1 calc R U . . .
H18B H -0.1172 0.4722 0.4930 0.039 Uiso 1 1 calc R U . . .
C19A C 0.0090(8) 0.51984(13) 0.4877(4) 0.0306(12) Uani 1 1 d . . . . .
H19A H -0.1082 0.5331 0.4850 0.037 Uiso 1 1 calc R U . . .
H19B H 0.0485 0.5158 0.4211 0.037 Uiso 1 1 calc R U . . .
C20A C 0.1573(6) 0.54164(12) 0.5384(4) 0.0269(11) Uani 1 1 d . . . . .
C21A C 0.2102(7) 0.57244(12) 0.4749(4) 0.0254(10) Uani 1 1 d . . . . .
H21A H 0.2532 0.5624 0.4132 0.030 Uiso 1 1 calc R U . . .
C22A C 0.0491(7) 0.59661(13) 0.4486(4) 0.0295(12) Uani 1 1 d . . . . .
H22A H -0.0528 0.5830 0.4195 0.035 Uiso 1 1 calc R U . . .
H22B H 0.0013 0.6071 0.5078 0.035 Uiso 1 1 calc R U . . .
C23A C 0.1030(7) 0.62517(13) 0.3790(4) 0.0284(11) Uani 1 1 d . . . . .
H23A H 0.1338 0.6149 0.3164 0.034 Uiso 1 1 calc R U . . .
H23B H -0.0045 0.6406 0.3692 0.034 Uiso 1 1 calc R U . . .
C24A C 0.2675(7) 0.64592(12) 0.4150(4) 0.0273(11) Uani 1 1 d . . . . .
C25A C 0.3692(7) 0.66849(12) 0.3396(4) 0.0266(11) Uani 1 1 d . . . . .
H25A H 0.3821 0.6541 0.2808 0.032 Uiso 1 1 calc R U . . .
C26A C 0.5683(8) 0.67228(13) 0.3841(5) 0.0344(13) Uani 1 1 d . . . . .
H26A H 0.6631 0.6708 0.3335 0.041 Uiso 1 1 calc R U . . .
H26B H 0.5811 0.6947 0.4166 0.041 Uiso 1 1 calc R U . . .
C27A C 0.5939(8) 0.64282(13) 0.4566(5) 0.0357(13) Uani 1 1 d . . . . .
H27A H 0.7100 0.6300 0.4444 0.043 Uiso 1 1 calc R U . . .
H27B H 0.5973 0.6517 0.5230 0.043 Uiso 1 1 calc R U . . .
C28A C 0.4247(7) 0.62016(13) 0.4401(4) 0.0275(11) Uani 1 1 d . . . . .
H28A H 0.4494 0.6072 0.3798 0.033 Uiso 1 1 calc R U . . .
C29A C 0.3751(7) 0.59333(12) 0.5145(4) 0.0256(10) Uani 1 1 d . . . . .
H29A H 0.3359 0.6052 0.5743 0.031 Uiso 1 1 calc R U . . .
C30A C 0.5424(7) 0.56994(13) 0.5381(4) 0.0293(11) Uani 1 1 d . . . . .
H30A H 0.5970 0.5617 0.4776 0.035 Uiso 1 1 calc R U . . .
H30B H 0.6384 0.5835 0.5723 0.035 Uiso 1 1 calc R U . . .
C31A C 0.4902(7) 0.53926(13) 0.5990(4) 0.0282(11) Uani 1 1 d . . . . .
H31A H 0.4521 0.5472 0.6631 0.034 Uiso 1 1 calc R U . . .
H31B H 0.5996 0.5241 0.6072 0.034 Uiso 1 1 calc R U . . .
C32A C 0.3316(7) 0.51908(12) 0.5526(4) 0.0247(10) Uani 1 1 d . . . . .
H32A H 0.3743 0.5128 0.4871 0.030 Uiso 1 1 calc R U . . .
C33A C 0.2920(8) 0.48515(13) 0.6046(4) 0.0290(11) Uani 1 1 d . . . . .
H33A H 0.2487 0.4901 0.6701 0.035 Uiso 1 1 calc R U . . .
H33B H 0.4082 0.4717 0.6099 0.035 Uiso 1 1 calc R U . . .
C34A C 0.0793(8) 0.55393(13) 0.6349(4) 0.0316(12) Uani 1 1 d . . . . .
H34A H 0.1727 0.5679 0.6681 0.047 Uiso 1 1 calc R U . . .
H34B H 0.0484 0.5340 0.6744 0.047 Uiso 1 1 calc R U . . .
H34C H -0.0328 0.5676 0.6234 0.047 Uiso 1 1 calc R U . . .
C35A C 0.2147(8) 0.66827(13) 0.5016(4) 0.0343(13) Uani 1 1 d . . . . .
H35A H 0.1055 0.6822 0.4853 0.051 Uiso 1 1 calc R U . . .
H35B H 0.3187 0.6834 0.5184 0.051 Uiso 1 1 calc R U . . .
H35C H 0.1862 0.6535 0.5562 0.051 Uiso 1 1 calc R U . . .
C36A C 0.2872(8) 0.70290(13) 0.3073(4) 0.0308(12) Uani 1 1 d D . . . .
H36A H 0.2755 0.7173 0.3661 0.037 Uiso 1 1 calc R U . . .
C37A C 0.0907(9) 0.69972(16) 0.2637(6) 0.0475(17) Uani 1 1 d . . . . .
H37A H 0.0911 0.6825 0.2128 0.071 Uiso 1 1 calc R U . . .
H37B H 0.0524 0.7219 0.2371 0.071 Uiso 1 1 calc R U . . .
H37C H 0.0037 0.6928 0.3135 0.071 Uiso 1 1 calc R U . . .
C38A C 0.4141(8) 0.72209(13) 0.2409(4) 0.0376(14) Uani 1 1 d D . . . .
H38E H 0.5301 0.7261 0.2735 0.045 Uiso 0.85 1 d R U P B 1
H38F H 0.3595 0.7440 0.2270 0.045 Uiso 0.85 1 d R U P B 1
H38G H 0.5075 0.7332 0.2793 0.045 Uiso 0.15 1 d R U P C 2
H38H H 0.3425 0.7398 0.2102 0.045 Uiso 0.15 1 d R U P C 2
C39A C 0.4553(10) 0.70378(16) 0.1465(4) 0.0343(16) Uani 0.85 1 d D U P D 1
H39A H 0.5148 0.6814 0.1603 0.041 Uiso 0.85 1 calc R U P D 1
H39B H 0.3371 0.6993 0.1119 0.041 Uiso 0.85 1 calc R U P D 1
C40A C 0.5815(11) 0.72481(15) 0.0834(4) 0.0375(14) Uani 0.85 1 d D U P D 1
H40A H 0.5222 0.7474 0.0722 0.045 Uiso 0.85 1 calc R U P D 1
H40B H 0.6991 0.7290 0.1189 0.045 Uiso 0.85 1 calc R U P D 1
C41A C 0.6275(10) 0.70938(14) -0.0120(4) 0.0374(13) Uani 0.85 1 d D U P D 1
H41A H 0.5078 0.7055 -0.0471 0.045 Uiso 0.85 1 calc R U P D 1
C42A C 0.7441(11) 0.73334(16) -0.0723(5) 0.0456(17) Uani 0.85 1 d D U P D 1
H42A H 0.7781 0.7218 -0.1319 0.068 Uiso 0.85 1 calc R U P D 1
H42B H 0.8570 0.7397 -0.0368 0.068 Uiso 0.85 1 calc R U P D 1
H42C H 0.6724 0.7540 -0.0873 0.068 Uiso 0.85 1 calc R U P D 1
C43A C 0.7253(11) 0.67474(14) -0.0030(6) 0.0418(16) Uani 0.85 1 d D U P D 1
H43A H 0.7642 0.6670 -0.0664 0.063 Uiso 0.85 1 calc R U P D 1
H43B H 0.6399 0.6579 0.0243 0.063 Uiso 0.85 1 calc R U P D 1
H43C H 0.8347 0.6771 0.0388 0.063 Uiso 0.85 1 calc R U P D 1
C39' C 0.517(6) 0.7013(5) 0.169(3) 0.045(6) Uani 0.15 1 d D U P D 2
H39E H 0.4272 0.6897 0.1254 0.054 Uiso 0.15 1 calc R U P D 2
H39F H 0.5917 0.6835 0.2016 0.054 Uiso 0.15 1 calc R U P D 2
C40' C 0.644(5) 0.7248(6) 0.111(2) 0.045(6) Uani 0.15 1 d D U P D 2
H40G H 0.5668 0.7404 0.0709 0.054 Uiso 0.15 1 calc R U P D 2
H40E H 0.7189 0.7391 0.1550 0.054 Uiso 0.15 1 calc R U P D 2
C41' C 0.773(3) 0.7050(6) 0.0467(15) 0.044(6) Uani 0.15 1 d D U P D 2
H41' H 0.8274 0.6857 0.0847 0.053 Uiso 0.15 1 calc R U P D 2
C42' C 0.931(4) 0.7277(8) 0.012(2) 0.044(6) Uani 0.15 1 d D U P D 2
H42J H 0.9941 0.7165 -0.0413 0.066 Uiso 0.15 1 d R U P D 2
H42K H 1.0206 0.7314 0.0647 0.066 Uiso 0.15 1 d R U P D 2
H42L H 0.8813 0.7498 -0.0089 0.066 Uiso 0.15 1 d R U P D 2
C43' C 0.669(5) 0.6898(11) -0.039(2) 0.049(7) Uani 0.15 1 d D U P D 2
H43J H 0.5373 0.6869 -0.0229 0.073 Uiso 0.15 1 d R U P D 2
H43K H 0.7225 0.6675 -0.0543 0.073 Uiso 0.15 1 d R U P D 2
H43L H 0.6796 0.7052 -0.0938 0.073 Uiso 0.15 1 d R U P D 2
B1B B 0.2559(7) 1.05153(13) 1.0020(4) 0.0291(13) Uani 1 1 d D . . . .
B2B B 0.3892(8) 1.07511(15) 1.1525(5) 0.0290(13) Uani 1 1 d . . . . .
N1B N 0.2556(6) 1.09327(11) 1.2085(3) 0.0306(10) Uani 1 1 d . . . . .
H1B H 0.1477 1.0834 1.2187 0.037 Uiso 1 1 calc R U . . .
N2B N 0.5593(7) 1.09251(11) 1.1382(4) 0.0320(11) Uani 1 1 d . . . . .
H2B H 0.6466 1.0818 1.1062 0.038 Uiso 1 1 calc R U . . .
O1B O 0.3561(8) 1.0640(3) 0.9277(5) 0.0313(19) Uani 0.65 1 d D U P E 1
O2B O 0.0693(7) 1.04975(17) 0.9769(5) 0.0294(16) Uani 0.65 1 d D U P E 1
C1B C 0.2398(11) 1.06824(19) 0.8447(6) 0.0306(17) Uani 0.65 1 d D U P E 1
C2B C 0.0396(10) 1.06839(18) 0.8885(6) 0.0290(16) Uani 0.65 1 d D U P E 1
C3B C 0.2819(19) 1.0359(3) 0.7841(9) 0.050(3) Uani 0.65 1 d D U P E 1
H3BA H 0.1942 1.0347 0.7302 0.075 Uiso 0.65 1 calc R U P E 1
H3BB H 0.2693 1.0154 0.8240 0.075 Uiso 0.65 1 calc R U P E 1
H3BC H 0.4089 1.0373 0.7599 0.075 Uiso 0.65 1 calc R U P E 1
C4B C 0.2950(18) 1.0998(2) 0.7890(8) 0.039(2) Uani 0.65 1 d D U P E 1
H4BA H 0.4215 1.0970 0.7652 0.059 Uiso 0.65 1 calc R U P E 1
H4BB H 0.2902 1.1199 0.8309 0.059 Uiso 0.65 1 calc R U P E 1
H4BC H 0.2091 1.1030 0.7349 0.059 Uiso 0.65 1 calc R U P E 1
C5B C -0.1055(14) 1.0501(2) 0.8294(9) 0.040(2) Uani 0.65 1 d D U P E 1
H5BA H -0.1442 1.0647 0.7758 0.060 Uiso 0.65 1 calc R U P E 1
H5BB H -0.2131 1.0450 0.8692 0.060 Uiso 0.65 1 calc R U P E 1
H5BC H -0.0536 1.0287 0.8047 0.060 Uiso 0.65 1 calc R U P E 1
C6B C -0.0272(15) 1.1040(2) 0.9152(8) 0.035(2) Uani 0.65 1 d D U P E 1
H6BA H -0.0353 1.1183 0.8576 0.053 Uiso 0.65 1 calc R U P E 1
H6BB H 0.0605 1.1144 0.9608 0.053 Uiso 0.65 1 calc R U P E 1
H6BC H -0.1500 1.1024 0.9444 0.053 Uiso 0.65 1 calc R U P E 1
O1B" O 0.3563(16) 1.0606(7) 0.9249(11) 0.062(5) Uani 0.35 1 d D U P E 2
O2B" O 0.0734(13) 1.0577(5) 0.9901(10) 0.062(5) Uani 0.35 1 d D U P E 2
C1B" C 0.235(2) 1.0705(4) 0.8480(10) 0.065(5) Uani 0.35 1 d D U P E 2
C2B" C 0.0362(18) 1.0686(4) 0.8929(10) 0.063(5) Uani 0.35 1 d D U P E 2
C3B" C 0.269(4) 1.0427(7) 0.7708(16) 0.074(6) Uani 0.35 1 d D U P E 2
H3BD H 0.1963 1.0223 0.7857 0.111 Uiso 0.35 1 calc R U P E 2
H3BE H 0.4014 1.0368 0.7700 0.111 Uiso 0.35 1 calc R U P E 2
H3BF H 0.2315 1.0516 0.7080 0.111 Uiso 0.35 1 calc R U P E 2
C4B" C 0.292(4) 1.1050(6) 0.808(2) 0.073(6) Uani 0.35 1 d D U P E 2
H4BD H 0.4224 1.1043 0.7895 0.110 Uiso 0.35 1 calc R U P E 2
H4BE H 0.2742 1.1228 0.8566 0.110 Uiso 0.35 1 calc R U P E 2
H4BF H 0.2146 1.1103 0.7516 0.110 Uiso 0.35 1 calc R U P E 2
C5B" C -0.090(3) 1.0428(7) 0.8457(15) 0.071(6) Uani 0.35 1 d D U P E 2
H5BD H -0.1093 1.0489 0.7784 0.107 Uiso 0.35 1 calc R U P E 2
H5BE H -0.2102 1.0426 0.8783 0.107 Uiso 0.35 1 calc R U P E 2
H5BF H -0.0339 1.0199 0.8499 0.107 Uiso 0.35 1 calc R U P E 2
C6B" C -0.059(3) 1.1033(5) 0.8981(18) 0.068(6) Uani 0.35 1 d D U P E 2
H6BD H -0.0917 1.1111 0.8334 0.102 Uiso 0.35 1 calc R U P E 2
H6BE H 0.0249 1.1200 0.9283 0.102 Uiso 0.35 1 calc R U P E 2
H6BF H -0.1723 1.1013 0.9361 0.102 Uiso 0.35 1 calc R U P E 2
C7B C 0.2872(7) 1.12571(12) 1.2476(4) 0.0282(11) Uani 1 1 d . . . . .
C8B C 0.1556(8) 1.14253(13) 1.2985(4) 0.0327(12) Uani 1 1 d . . . . .
H8B H 0.0397 1.1319 1.3106 0.039 Uiso 1 1 calc R U . . .
C9B C 0.1917(8) 1.17600(13) 1.3334(5) 0.0366(14) Uani 1 1 d . . . . .
H9B H 0.1003 1.1874 1.3703 0.044 Uiso 1 1 calc R U . . .
C10B C 0.3558(9) 1.19226(13) 1.3149(5) 0.0375(14) Uani 1 1 d . . . . .
H10B H 0.3768 1.2148 1.3380 0.045 Uiso 1 1 calc R U . . .
C11B C 0.4933(8) 1.17553(12) 1.2617(4) 0.0285(11) Uani 1 1 d . . . . .
C12B C 0.6660(8) 1.19174(13) 1.2406(5) 0.0350(13) Uani 1 1 d . . . . .
H12B H 0.6917 1.2139 1.2652 0.042 Uiso 1 1 calc R U . . .
C13B C 0.7925(9) 1.17585(15) 1.1860(5) 0.0413(15) Uani 1 1 d . . . . .
H13B H 0.9043 1.1874 1.1704 0.050 Uiso 1 1 calc R U . . .
C14B C 0.7608(8) 1.14184(14) 1.1512(5) 0.0355(13) Uani 1 1 d . . . . .
H14B H 0.8527 1.1307 1.1141 0.043 Uiso 1 1 calc R U . . .
C15B C 0.5970(8) 1.12526(13) 1.1714(5) 0.0316(12) Uani 1 1 d . . . . .
C16B C 0.4614(8) 1.14193(12) 1.2270(4) 0.0285(11) Uani 1 1 d . . . . .
C17B C 0.3407(7) 1.04002(12) 1.1011(4) 0.0271(11) Uani 1 1 d . . . . .
C18B C 0.5217(7) 1.01882(13) 1.0859(4) 0.0302(12) Uani 1 1 d . . . . .
H18C H 0.6077 1.0321 1.0454 0.036 Uiso 1 1 calc R U . . .
H18D H 0.5836 1.0149 1.1485 0.036 Uiso 1 1 calc R U . . .
C19B C 0.4811(7) 0.98407(12) 1.0381(4) 0.0265(11) Uani 1 1 d . . . . .
H19C H 0.4344 0.9882 0.9723 0.032 Uiso 1 1 calc R U . . .
H19D H 0.5989 0.9711 1.0332 0.032 Uiso 1 1 calc R U . . .
C20B C 0.3399(7) 0.96190(12) 1.0909(4) 0.0244(10) Uani 1 1 d . . . . .
C21B C 0.2844(7) 0.93073(12) 1.0282(4) 0.0237(10) Uani 1 1 d . . . . .
H21B H 0.2396 0.9406 0.9662 0.028 Uiso 1 1 calc R U . . .
C22B C 0.4467(7) 0.90716(13) 1.0024(5) 0.0305(12) Uani 1 1 d . . . . .
H22C H 0.4962 0.8964 1.0615 0.037 Uiso 1 1 calc R U . . .
H22D H 0.5472 0.9211 0.9743 0.037 Uiso 1 1 calc R U . . .
C23B C 0.3910(7) 0.87884(13) 0.9312(4) 0.0305(12) Uani 1 1 d . . . . .
H23C H 0.3561 0.8895 0.8693 0.037 Uiso 1 1 calc R U . . .
H23D H 0.4994 0.8638 0.9202 0.037 Uiso 1 1 calc R U . . .
C24B C 0.2298(7) 0.85716(12) 0.9661(4) 0.0274(11) Uani 1 1 d . . . . .
C25B C 0.1273(7) 0.83509(12) 0.8907(5) 0.0324(13) Uani 1 1 d . . . . .
H25B H 0.1115 0.8497 0.8324 0.039 Uiso 1 1 calc R U . . .
C26B C -0.0688(8) 0.83037(14) 0.9339(5) 0.0389(15) Uani 1 1 d . . . . .
H26C H -0.1651 0.8321 0.8831 0.047 Uiso 1 1 calc R U . . .
H26D H -0.0788 0.8076 0.9647 0.047 Uiso 1 1 calc R U . . .
C27B C -0.0953(8) 0.85920(13) 1.0088(5) 0.0374(14) Uani 1 1 d . . . . .
H27C H -0.2130 0.8717 0.9975 0.045 Uiso 1 1 calc R U . . .
H27D H -0.0945 0.8498 1.0746 0.045 Uiso 1 1 calc R U . . .
C28B C 0.0726(7) 0.88240(12) 0.9924(4) 0.0274(11) Uani 1 1 d . . . . .
H28B H 0.0437 0.8953 0.9322 0.033 Uiso 1 1 calc R U . . .
C29B C 0.1215(7) 0.90957(12) 1.0661(4) 0.0256(10) Uani 1 1 d . . . . .
H29B H 0.1630 0.8978 1.1262 0.031 Uiso 1 1 calc R U . . .
C30B C -0.0453(7) 0.93197(12) 1.0893(4) 0.0275(11) Uani 1 1 d . . . . .
H30C H -0.1384 0.9180 1.1234 0.033 Uiso 1 1 calc R U . . .
H30D H -0.1030 0.9401 1.0289 0.033 Uiso 1 1 calc R U . . .
C31B C 0.0063(7) 0.96293(12) 1.1509(4) 0.0258(11) Uani 1 1 d . . . . .
H31C H 0.0467 0.9550 1.2151 0.031 Uiso 1 1 calc R U . . .
H31D H -0.1042 0.9777 1.1587 0.031 Uiso 1 1 calc R U . . .
C32B C 0.1622(7) 0.98367(12) 1.1054(4) 0.0242(10) Uani 1 1 d . . . . .
H32B H 0.1167 0.9897 1.0396 0.029 Uiso 1 1 calc R U . . .
C33B C 0.2003(7) 1.01794(12) 1.1556(4) 0.0244(10) Uani 1 1 d . . . . .
H33C H 0.2488 1.0135 1.2209 0.029 Uiso 1 1 calc R U . . .
H33D H 0.0823 1.0307 1.1614 0.029 Uiso 1 1 calc R U . . .
C34B C 0.4248(8) 0.94975(13) 1.1858(4) 0.0306(12) Uani 1 1 d . . . . .
H34D H 0.3433 0.9326 1.2147 0.046 Uiso 1 1 calc R U . . .
H34E H 0.4387 0.9693 1.2293 0.046 Uiso 1 1 calc R U . . .
H34F H 0.5468 0.9395 1.1742 0.046 Uiso 1 1 calc R U . . .
C35B C 0.2896(9) 0.83533(14) 1.0518(5) 0.0362(13) Uani 1 1 d . . . . .
H35D H 0.3964 0.8212 1.0343 0.054 Uiso 1 1 calc R U . . .
H35E H 0.1866 0.8205 1.0708 0.054 Uiso 1 1 calc R U . . .
H35F H 0.3243 0.8503 1.1053 0.054 Uiso 1 1 calc R U . . .
C36B C 0.2113(7) 0.80086(13) 0.8572(4) 0.0365(14) Uani 1 1 d D . . . .
H36B H 0.2228 0.7871 0.9139 0.044 Uiso 0.85 1 d R U P F 1
H36C H 0.2143 0.7854 0.9106 0.044 Uiso 0.15 1 d R U P G 2
C37B C 0.4083(8) 0.80426(15) 0.8198(6) 0.0456(17) Uani 1 1 d . . . . .
H37D H 0.4447 0.7828 0.7886 0.068 Uiso 1 1 calc R U . . .
H37E H 0.4936 0.8091 0.8731 0.068 Uiso 1 1 calc R U . . .
H37F H 0.4132 0.8231 0.7734 0.068 Uiso 1 1 calc R U . . .
C38B C 0.0812(10) 0.78129(16) 0.7917(4) 0.0358(15) Uani 0.85 1 d D U P H 1
H38A H 0.1317 0.7579 0.7829 0.043 Uiso 0.85 1 calc R U P H 1
H38B H -0.0400 0.7790 0.8238 0.043 Uiso 0.85 1 calc R U P H 1
C39B C 0.0487(11) 0.79703(16) 0.6944(5) 0.0406(14) Uani 0.85 1 d D U P H 1
H39C H 0.1694 0.8007 0.6628 0.049 Uiso 0.85 1 calc R U P H 1
H39D H -0.0125 0.8196 0.7017 0.049 Uiso 0.85 1 calc R U P H 1
C40B C -0.0724(11) 0.77393(16) 0.6321(4) 0.0453(13) Uani 0.85 1 d D U P H 1
H40C H -0.0107 0.7513 0.6271 0.054 Uiso 0.85 1 calc R U P H 1
H40D H -0.1917 0.7703 0.6651 0.054 Uiso 0.85 1 calc R U P H 1
C41B C -0.1140(11) 0.78648(17) 0.5332(5) 0.0502(15) Uani 0.85 1 d D U P H 1
H41B H 0.0067 0.7920 0.5020 0.060 Uiso 0.85 1 calc R U P H 1
C42B C -0.2326(14) 0.81883(18) 0.5325(7) 0.062(2) Uani 0.85 1 d D U P H 1
H42D H -0.3451 0.8149 0.5698 0.094 Uiso 0.85 1 calc R U P H 1
H42E H -0.2674 0.8246 0.4665 0.094 Uiso 0.85 1 calc R U P H 1
H42F H -0.1618 0.8378 0.5608 0.094 Uiso 0.85 1 calc R U P H 1
C43B C -0.2128(18) 0.7591(2) 0.4724(7) 0.067(3) Uani 0.85 1 d D U P H 1
H43D H -0.1422 0.7376 0.4756 0.100 Uiso 0.85 1 calc R U P H 1
H43E H -0.2211 0.7668 0.4059 0.100 Uiso 0.85 1 calc R U P H 1
H43F H -0.3380 0.7552 0.4970 0.100 Uiso 0.85 1 calc R U P H 1
C38" C 0.124(9) 0.7825(7) 0.771(2) 0.054(6) Uani 0.15 1 d D U P H 2
H38C H 0.2108 0.7645 0.7486 0.065 Uiso 0.15 1 calc R U P H 2
H38D H 0.0082 0.7711 0.7908 0.065 Uiso 0.15 1 calc R U P H 2
C39" C 0.082(6) 0.8065(7) 0.6891(15) 0.055(6) Uani 0.15 1 d D U P H 2
H39G H 0.1885 0.8221 0.6799 0.066 Uiso 0.15 1 calc R U P H 2
H39H H -0.0275 0.8207 0.7054 0.066 Uiso 0.15 1 calc R U P H 2
C40" C 0.042(4) 0.7874(10) 0.5961(13) 0.054(6) Uani 0.15 1 d D U P H 2
H40I H 0.0753 0.8022 0.5414 0.064 Uiso 0.15 1 calc R U P H 2
H40J H 0.1207 0.7666 0.5936 0.064 Uiso 0.15 1 calc R U P H 2
C41" C -0.160(4) 0.7771(7) 0.587(2) 0.051(6) Uani 0.15 1 d D U P H 2
H41" H -0.1913 0.7627 0.6438 0.061 Uiso 0.15 1 calc R U P H 2
C42" C -0.287(5) 0.8081(9) 0.587(3) 0.048(6) Uani 0.15 1 d D U P H 2
H42G H -0.2563 0.8229 0.6412 0.072 Uiso 0.15 1 calc R U P H 2
H42H H -0.4166 0.8005 0.5916 0.072 Uiso 0.15 1 calc R U P H 2
H42I H -0.2716 0.8209 0.5271 0.072 Uiso 0.15 1 calc R U P H 2
C43" C -0.192(6) 0.7555(12) 0.498(4) 0.056(7) Uani 0.15 1 d D U P H 2
H43G H -0.1007 0.7617 0.4492 0.085 Uiso 0.15 1 calc R U P H 2
H43H H -0.3176 0.7598 0.4723 0.085 Uiso 0.15 1 calc R U P H 2
H43I H -0.1795 0.7312 0.5136 0.085 Uiso 0.15 1 calc R U P H 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
B2A N2A 1.394(8) . ?
B2A N1A 1.420(8) . ?
B2A C17A 1.610(7) . ?
N1A C7A 1.418(7) . ?
N2A C15A 1.406(6) . ?
B1A O1A 1.333(9) . ?
B1A O2A 1.347(10) . ?
B1A C17A 1.600(9) . ?
O1A C1A 1.464(9) . ?
O2A C2A 1.472(9) . ?
C1A C4A 1.509(9) . ?
C1A C3A 1.511(11) . ?
C1A C2A 1.563(12) . ?
C2A C5A 1.529(11) . ?
C2A C6A 1.547(11) . ?
O1A' C1A' 1.469(9) . ?
O2A' C2A' 1.474(10) . ?
C1A' C4A' 1.508(10) . ?
C1A' C3A' 1.510(11) . ?
C1A' C2A' 1.564(12) . ?
C2A' C5A' 1.529(12) . ?
C2A' C6A' 1.545(11) . ?
C7A C8A 1.394(9) . ?
C7A C16A 1.411(9) . ?
C8A C9A 1.410(9) . ?
C9A C10A 1.366(10) . ?
C10A C11A 1.408(9) . ?
C11A C12A 1.407(9) . ?
C11A C16A 1.441(8) . ?
C12A C13A 1.355(9) . ?
C13A C14A 1.420(8) . ?
C14A C15A 1.373(9) . ?
C15A C16A 1.422(8) . ?
C17A C18A 1.522(7) . ?
C17A C33A 1.539(8) . ?
C18A C19A 1.528(7) . ?
C19A C20A 1.533(7) . ?
C20A C34A 1.543(8) . ?
C20A C21A 1.544(7) . ?
C20A C32A 1.544(7) . ?
C21A C22A 1.537(7) . ?
C21A C29A 1.539(7) . ?
C22A C23A 1.532(7) . ?
C23A C24A 1.517(7) . ?
C24A C35A 1.543(7) . ?
C24A C28A 1.551(7) . ?
C24A C25A 1.562(7) . ?
C25A C36A 1.533(7) . ?
C25A C26A 1.564(8) . ?
C26A C27A 1.543(8) . ?
C27A C28A 1.521(7) . ?
C28A C29A 1.522(7) . ?
C29A C30A 1.544(7) . ?
C30A C31A 1.519(7) . ?
C31A C32A 1.526(7) . ?
C32A C33A 1.538(7) . ?
C36A C38A 1.509(7) . ?
C36A C37A 1.540(9) . ?
C38A C39' 1.495(10) . ?
C38A C39A 1.532(6) . ?
C39A C40A 1.514(6) . ?
C40A C41A 1.504(7) . ?
C41A C42A 1.519(6) . ?
C41A C43A 1.528(7) . ?
C39' C40' 1.535(10) . ?
C40' C41' 1.507(10) . ?
C41' C43' 1.522(10) . ?
C41' C42' 1.529(10) . ?
B1B O2B" 1.345(9) . ?
B1B O1B" 1.352(9) . ?
B1B O1B 1.361(7) . ?
B1B O2B 1.387(7) . ?
B1B C17B 1.575(8) . ?
B2B N2B 1.417(7) . ?
B2B N1B 1.434(7) . ?
B2B C17B 1.583(8) . ?
N1B C7B 1.397(6) . ?
N2B C15B 1.385(7) . ?
O1B C1B 1.434(8) . ?
O2B C2B 1.448(8) . ?
C1B C4B 1.513(9) . ?
C1B C3B 1.550(10) . ?
C1B C2B 1.573(9) . ?
C2B C5B 1.505(10) . ?
C2B C6B 1.520(9) . ?
O1B" C1B" 1.431(9) . ?
O2B" C2B" 1.446(9) . ?
C1B" C4B" 1.515(10) . ?
C1B" C3B" 1.552(10) . ?
C1B" C2B" 1.571(9) . ?
C2B" C5B" 1.507(10) . ?
C2B" C6B" 1.522(9) . ?
C7B C8B 1.359(8) . ?
C7B C16B 1.438(7) . ?
C8B C9B 1.417(8) . ?
C9B C10B 1.368(8) . ?
C10B C11B 1.406(8) . ?
C11B C16B 1.416(7) . ?
C11B C12B 1.429(7) . ?
C12B C13B 1.346(9) . ?
C13B C14B 1.431(8) . ?
C14B C15B 1.377(7) . ?
C15B C16B 1.413(8) . ?
C17B C33B 1.536(7) . ?
C17B C18B 1.560(7) . ?
C18B C19B 1.538(7) . ?
C19B C20B 1.531(6) . ?
C20B C34B 1.530(8) . ?
C20B C21B 1.549(7) . ?
C20B C32B 1.551(7) . ?
C21B C22B 1.533(6) . ?
C21B C29B 1.534(7) . ?
C22B C23B 1.537(7) . ?
C23B C24B 1.521(7) . ?
C24B C35B 1.529(8) . ?
C24B C25B 1.543(8) . ?
C24B C28B 1.548(6) . ?
C25B C36B 1.541(7) . ?
C25B C26B 1.553(8) . ?
C26B C27B 1.550(8) . ?
C27B C28B 1.530(7) . ?
C28B C29B 1.518(8) . ?
C29B C30B 1.523(6) . ?
C30B C31B 1.527(7) . ?
C31B C32B 1.528(6) . ?
C32B C33B 1.534(7) . ?
C36B C38B 1.510(7) . ?
C36B C37B 1.524(8) . ?
C36B C38" 1.533(10) . ?
C38B C39B 1.510(7) . ?
C39B C40B 1.521(7) . ?
C40B C41B 1.494(7) . ?
C41B C42B 1.524(8) . ?
C41B C43B 1.537(7) . ?
C38" C39" 1.507(10) . ?
C39" C40" 1.523(10) . ?
C40" C41" 1.513(10) . ?
C41" C42" 1.519(10) . ?
C41" C43" 1.524(10) . ?

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
N2A B2A N1A 116.7(5) . . ?
N2A B2A C17A 123.2(5) . . ?
N1A B2A C17A 119.9(5) . . ?
C7A N1A B2A 122.5(5) . . ?
B2A N2A C15A 124.1(5) . . ?
O1A B1A O2A 114.1(6) . . ?
O1A B1A C17A 123.7(7) . . ?
O2A B1A C17A 121.7(6) . . ?
B1A O1A C1A 108.4(6) . . ?
B1A O2A C2A 106.6(6) . . ?
O1A C1A C4A 106.8(7) . . ?
O1A C1A C3A 104.8(7) . . ?
C4A C1A C3A 111.7(7) . . ?
O1A C1A C2A 103.4(5) . . ?
C4A C1A C2A 115.0(7) . . ?
C3A C1A C2A 113.9(7) . . ?
O2A C2A C5A 109.7(6) . . ?
O2A C2A C6A 104.6(7) . . ?
C5A C2A C6A 110.1(8) . . ?
O2A C2A C1A 102.3(6) . . ?
C5A C2A C1A 115.9(7) . . ?
C6A C2A C1A 113.3(7) . . ?
O1A' C1A' C4A' 106.8(8) . . ?
O1A' C1A' C3A' 105.9(9) . . ?
C4A' C1A' C3A' 111.7(9) . . ?
O1A' C1A' C2A' 102.4(6) . . ?
C4A' C1A' C2A' 115.4(8) . . ?
C3A' C1A' C2A' 113.5(8) . . ?
O2A' C2A' C5A' 109.0(8) . . ?
O2A' C2A' C6A' 105.1(9) . . ?
C5A' C2A' C6A' 110.2(10) . . ?
O2A' C2A' C1A' 102.2(6) . . ?
C5A' C2A' C1A' 116.2(9) . . ?
C6A' C2A' C1A' 113.1(8) . . ?
C8A C7A C16A 121.5(5) . . ?
C8A C7A N1A 120.6(6) . . ?
C16A C7A N1A 117.8(5) . . ?
C7A C8A C9A 118.0(7) . . ?
C10A C9A C8A 122.0(6) . . ?
C9A C10A C11A 121.2(5) . . ?
C12A C11A C10A 123.2(5) . . ?
C12A C11A C16A 118.7(6) . . ?
C10A C11A C16A 118.0(6) . . ?
C13A C12A C11A 120.9(5) . . ?
C12A C13A C14A 121.0(6) . . ?
C15A C14A C13A 120.2(6) . . ?
C14A C15A N2A 122.8(5) . . ?
C14A C15A C16A 120.0(5) . . ?
N2A C15A C16A 117.2(5) . . ?
C7A C16A C15A 121.7(5) . . ?
C7A C16A C11A 119.2(5) . . ?
C15A C16A C11A 119.1(6) . . ?
C18A C17A C33A 110.1(4) . . ?
C18A C17A B1A 111.3(5) . . ?
C33A C17A B1A 108.4(5) . . ?
C18A C17A B2A 112.2(4) . . ?
C33A C17A B2A 113.1(5) . . ?
B1A C17A B2A 101.4(4) . . ?
C17A C18A C19A 113.3(4) . . ?
C18A C19A C20A 115.1(5) . . ?
C19A C20A C34A 108.5(4) . . ?
C19A C20A C21A 109.9(4) . . ?
C34A C20A C21A 110.8(4) . . ?
C19A C20A C32A 107.8(4) . . ?
C34A C20A C32A 111.6(5) . . ?
C21A C20A C32A 108.2(4) . . ?
C22A C21A C29A 109.8(4) . . ?
C22A C21A C20A 115.1(4) . . ?
C29A C21A C20A 113.5(4) . . ?
C23A C22A C21A 113.7(4) . . ?
C24A C23A C22A 112.3(5) . . ?
C23A C24A C35A 111.3(4) . . ?
C23A C24A C28A 107.1(4) . . ?
C35A C24A C28A 112.0(5) . . ?
C23A C24A C25A 116.5(5) . . ?
C35A C24A C25A 109.5(4) . . ?
C28A C24A C25A 99.9(4) . . ?
C36A C25A C24A 120.7(4) . . ?
C36A C25A C26A 112.5(4) . . ?
C24A C25A C26A 102.6(4) . . ?
C27A C26A C25A 107.1(4) . . ?
C28A C27A C26A 104.1(5) . . ?
C27A C28A C29A 119.3(5) . . ?
C27A C28A C24A 103.8(4) . . ?
C29A C28A C24A 115.1(4) . . ?
C28A C29A C21A 107.7(4) . . ?
C28A C29A C30A 111.3(4) . . ?
C21A C29A C30A 111.2(4) . . ?
C31A C30A C29A 112.8(4) . . ?
C30A C31A C32A 110.9(5) . . ?
C31A C32A C33A 112.6(5) . . ?
C31A C32A C20A 111.4(4) . . ?
C33A C32A C20A 113.4(4) . . ?
C32A C33A C17A 111.6(5) . . ?
C38A C36A C25A 112.4(4) . . ?
C38A C36A C37A 110.9(5) . . ?
C25A C36A C37A 113.3(4) . . ?
C39' C38A C36A 117.0(7) . . ?
C36A C38A C39A 115.0(4) . . ?
C40A C39A C38A 111.8(5) . . ?
C41A C40A C39A 116.0(5) . . ?
C40A C41A C42A 112.0(5) . . ?
C40A C41A C43A 112.8(5) . . ?
C42A C41A C43A 109.4(5) . . ?
C38A C39' C40' 109.7(10) . . ?
C41' C40' C39' 112.5(10) . . ?
C40' C41' C43' 111.3(10) . . ?
C40' C41' C42' 110.9(10) . . ?
C43' C41' C42' 110.0(10) . . ?
O2B" B1B O1B" 112.6(9) . . ?
O1B B1B O2B 110.2(6) . . ?
O2B" B1B C17B 122.0(6) . . ?
O1B" B1B C17B 124.8(7) . . ?
O1B B1B C17B 124.7(5) . . ?
O2B B1B C17B 125.0(5) . . ?
N2B B2B N1B 115.2(5) . . ?
N2B B2B C17B 122.5(5) . . ?
N1B B2B C17B 121.9(5) . . ?
C7B N1B B2B 123.7(5) . . ?
C15B N2B B2B 124.1(5) . . ?
B1B O1B C1B 110.4(5) . . ?
B1B O2B C2B 108.9(5) . . ?
O1B C1B C4B 110.9(6) . . ?
O1B C1B C3B 103.4(6) . . ?
C4B C1B C3B 109.1(6) . . ?
O1B C1B C2B 102.4(5) . . ?
C4B C1B C2B 116.4(6) . . ?
C3B C1B C2B 113.7(6) . . ?
O2B C2B C5B 109.0(6) . . ?
O2B C2B C6B 107.1(6) . . ?
C5B C2B C6B 110.5(6) . . ?
O2B C2B C1B 101.7(5) . . ?
C5B C2B C1B 114.7(6) . . ?
C6B C2B C1B 113.1(6) . . ?
B1B O1B" C1B" 110.0(7) . . ?
B1B O2B" C2B" 109.9(7) . . ?
O1B" C1B" C4B" 110.8(8) . . ?
O1B" C1B" C3B" 103.5(8) . . ?
C4B" C1B" C3B" 108.5(8) . . ?
O1B" C1B" C2B" 103.8(6) . . ?
C4B" C1B" C2B" 116.1(8) . . ?
C3B" C1B" C2B" 113.3(8) . . ?
O2B" C2B" C5B" 108.7(8) . . ?
O2B" C2B" C6B" 107.2(8) . . ?
C5B" C2B" C6B" 110.2(8) . . ?
O2B" C2B" C1B" 103.2(6) . . ?
C5B" C2B" C1B" 114.0(8) . . ?
C6B" C2B" C1B" 113.0(7) . . ?
C8B C7B N1B 122.1(5) . . ?
C8B C7B C16B 120.5(5) . . ?
N1B C7B C16B 117.3(5) . . ?
C7B C8B C9B 119.9(5) . . ?
C10B C9B C8B 121.2(5) . . ?
C9B C10B C11B 120.0(5) . . ?
C10B C11B C16B 119.9(5) . . ?
C10B C11B C12B 121.6(5) . . ?
C16B C11B C12B 118.5(5) . . ?
C13B C12B C11B 120.6(5) . . ?
C12B C13B C14B 120.9(5) . . ?
C15B C14B C13B 119.9(5) . . ?
C14B C15B N2B 122.0(5) . . ?
C14B C15B C16B 119.7(5) . . ?
N2B C15B C16B 118.3(5) . . ?
C15B C16B C11B 120.3(5) . . ?
C15B C16B C7B 121.2(5) . . ?
C11B C16B C7B 118.5(5) . . ?
C33B C17B C18B 109.0(4) . . ?
C33B C17B B1B 110.2(4) . . ?
C18B C17B B1B 110.3(4) . . ?
C33B C17B B2B 113.8(4) . . ?
C18B C17B B2B 109.9(4) . . ?
B1B C17B B2B 103.5(4) . . ?
C19B C18B C17B 111.8(4) . . ?
C20B C19B C18B 114.4(4) . . ?
C34B C20B C19B 109.4(4) . . ?
C34B C20B C21B 110.2(4) . . ?
C19B C20B C21B 109.8(4) . . ?
C34B C20B C32B 112.3(4) . . ?
C19B C20B C32B 107.9(4) . . ?
C21B C20B C32B 107.2(4) . . ?
C22B C21B C29B 110.3(4) . . ?
C22B C21B C20B 114.3(4) . . ?
C29B C21B C20B 114.9(4) . . ?
C21B C22B C23B 112.9(4) . . ?
C24B C23B C22B 112.8(4) . . ?
C23B C24B C35B 110.6(5) . . ?
C23B C24B C25B 116.9(5) . . ?
C35B C24B C25B 110.7(4) . . ?
C23B C24B C28B 106.6(4) . . ?
C35B C24B C28B 111.7(5) . . ?
C25B C24B C28B 99.9(4) . . ?
C36B C25B C24B 120.3(4) . . ?
C36B C25B C26B 112.1(4) . . ?
C24B C25B C26B 103.4(5) . . ?
C27B C26B C25B 107.2(4) . . ?
C28B C27B C26B 103.0(4) . . ?
C29B C28B C27B 119.3(5) . . ?
C29B C28B C24B 116.2(4) . . ?
C27B C28B C24B 103.9(4) . . ?
C28B C29B C30B 111.6(4) . . ?
C28B C29B C21B 108.3(4) . . ?
C30B C29B C21B 111.9(4) . . ?
C29B C30B C31B 112.7(4) . . ?
C30B C31B C32B 111.1(4) . . ?
C31B C32B C33B 113.5(4) . . ?
C31B C32B C20B 112.0(4) . . ?
C33B C32B C20B 113.2(4) . . ?
C32B C33B C17B 112.2(4) . . ?
C38B C36B C37B 114.1(5) . . ?
C37B C36B C38" 98(3) . . ?
C38B C36B C25B 112.3(5) . . ?
C37B C36B C25B 113.5(4) . . ?
C38" C36B C25B 119(2) . . ?
C39B C38B C36B 115.5(5) . . ?
C38B C39B C40B 111.0(5) . . ?
C41B C40B C39B 116.3(5) . . ?
C40B C41B C42B 112.6(6) . . ?
C40B C41B C43B 111.8(6) . . ?
C42B C41B C43B 108.5(6) . . ?
C39" C38" C36B 112.6(11) . . ?
C38" C39" C40" 112.2(11) . . ?
C41" C40" C39" 111.9(11) . . ?
C40" C41" C42" 111.7(10) . . ?
C40" C41" C43" 110.7(11) . . ?
C42" C41" C43" 110.5(10) . . ?

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
N2A B2A N1A C7A -3.1(8) . . . . ?
C17A B2A N1A C7A 171.4(5) . . . . ?
N1A B2A N2A C15A 2.4(8) . . . . ?
C17A B2A N2A C15A -171.9(5) . . . . ?
O2A B1A O1A C1A -10.9(9) . . . . ?
C17A B1A O1A C1A 176.5(6) . . . . ?
O1A B1A O2A C2A 22.1(8) . . . . ?
C17A B1A O2A C2A -165.1(6) . . . . ?
B1A O1A C1A C4A -126.0(8) . . . . ?
B1A O1A C1A C3A 115.3(8) . . . . ?
B1A O1A C1A C2A -4.3(8) . . . . ?
B1A O2A C2A C5A -145.9(7) . . . . ?
B1A O2A C2A C6A 96.0(8) . . . . ?
B1A O2A C2A C1A -22.4(7) . . . . ?
O1A C1A C2A O2A 15.9(7) . . . . ?
C4A C1A C2A O2A 131.9(7) . . . . ?
C3A C1A C2A O2A -97.2(7) . . . . ?
O1A C1A C2A C5A 135.1(7) . . . . ?
C4A C1A C2A C5A -108.8(9) . . . . ?
C3A C1A C2A C5A 22.0(10) . . . . ?
O1A C1A C2A C6A -96.1(8) . . . . ?
C4A C1A C2A C6A 19.9(10) . . . . ?
C3A C1A C2A C6A 150.7(8) . . . . ?
O1A' C1A' C2A' O2A' 2.6(10) . . . . ?
C4A' C1A' C2A' O2A' 118.3(11) . . . . ?
C3A' C1A' C2A' O2A' -111.0(11) . . . . ?
O1A' C1A' C2A' C5A' 121.1(11) . . . . ?
C4A' C1A' C2A' C5A' -123.2(13) . . . . ?
C3A' C1A' C2A' C5A' 7.5(14) . . . . ?
O1A' C1A' C2A' C6A' -109.8(11) . . . . ?
C4A' C1A' C2A' C6A' 5.8(14) . . . . ?
C3A' C1A' C2A' C6A' 136.5(12) . . . . ?
B2A N1A C7A C8A -175.1(6) . . . . ?
B2A N1A C7A C16A 1.5(8) . . . . ?
C16A C7A C8A C9A 1.6(10) . . . . ?
N1A C7A C8A C9A 178.1(6) . . . . ?
C7A C8A C9A C10A -0.4(11) . . . . ?
C8A C9A C10A C11A -0.4(11) . . . . ?
C9A C10A C11A C12A -177.1(6) . . . . ?
C9A C10A C11A C16A 0.0(10) . . . . ?
C10A C11A C12A C13A 178.7(6) . . . . ?
C16A C11A C12A C13A 1.5(9) . . . . ?
C11A C12A C13A C14A -0.8(10) . . . . ?
C12A C13A C14A C15A -0.4(9) . . . . ?
C13A C14A C15A N2A -176.9(5) . . . . ?
C13A C14A C15A C16A 0.7(9) . . . . ?
B2A N2A C15A C14A 177.6(6) . . . . ?
B2A N2A C15A C16A -0.1(8) . . . . ?
C8A C7A C16A C15A 177.6(6) . . . . ?
N1A C7A C16A C15A 1.0(8) . . . . ?
C8A C7A C16A C11A -1.9(9) . . . . ?
N1A C7A C16A C11A -178.5(5) . . . . ?
C14A C15A C16A C7A -179.5(5) . . . . ?
N2A C15A C16A C7A -1.7(8) . . . . ?
C14A C15A C16A C11A 0.1(8) . . . . ?
N2A C15A C16A C11A 177.8(5) . . . . ?
C12A C11A C16A C7A 178.4(5) . . . . ?
C10A C11A C16A C7A 1.1(9) . . . . ?
C12A C11A C16A C15A -1.2(8) . . . . ?
C10A C11A C16A C15A -178.5(5) . . . . ?
O1A B1A C17A C18A 157.7(6) . . . . ?
O2A B1A C17A C18A -14.4(7) . . . . ?
O1A B1A C17A C33A 36.5(8) . . . . ?
O2A B1A C17A C33A -135.6(6) . . . . ?
O1A B1A C17A B2A -82.7(7) . . . . ?
O2A B1A C17A B2A 105.2(6) . . . . ?
N2A B2A C17A C18A -154.9(6) . . . . ?
N1A B2A C17A C18A 31.0(7) . . . . ?
N2A B2A C17A C33A -29.5(7) . . . . ?
N1A B2A C17A C33A 156.3(5) . . . . ?
N2A B2A C17A B1A 86.3(7) . . . . ?
N1A B2A C17A B1A -87.9(6) . . . . ?
C33A C17A C18A C19A 51.4(7) . . . . ?
B1A C17A C18A C19A -68.7(6) . . . . ?
B2A C17A C18A C19A 178.4(5) . . . . ?
C17A C18A C19A C20A -52.7(7) . . . . ?
C18A C19A C20A C34A -69.3(6) . . . . ?
C18A C19A C20A C21A 169.4(4) . . . . ?
C18A C19A C20A C32A 51.7(6) . . . . ?
C19A C20A C21A C22A 59.2(6) . . . . ?
C34A C20A C21A C22A -60.8(6) . . . . ?
C32A C20A C21A C22A 176.6(5) . . . . ?
C19A C20A C21A C29A -173.0(4) . . . . ?
C34A C20A C21A C29A 67.0(5) . . . . ?
C32A C20A C21A C29A -55.6(6) . . . . ?
C29A C21A C22A C23A 55.1(6) . . . . ?
C20A C21A C22A C23A -175.3(5) . . . . ?
C21A C22A C23A C24A -54.6(6) . . . . ?
C22A C23A C24A C35A -70.2(6) . . . . ?
C22A C23A C24A C28A 52.6(6) . . . . ?
C22A C23A C24A C25A 163.3(4) . . . . ?
C23A C24A C25A C36A 78.4(6) . . . . ?
C35A C24A C25A C36A -49.0(7) . . . . ?
C28A C24A C25A C36A -166.7(5) . . . . ?
C23A C24A C25A C26A -155.5(4) . . . . ?
C35A C24A C25A C26A 77.1(5) . . . . ?
C28A C24A C25A C26A -40.6(5) . . . . ?
C36A C25A C26A C27A 151.6(4) . . . . ?
C24A C25A C26A C27A 20.3(5) . . . . ?
C25A C26A C27A C28A 8.7(6) . . . . ?
C26A C27A C28A C29A -164.8(5) . . . . ?
C26A C27A C28A C24A -35.0(6) . . . . ?
C23A C24A C28A C27A 169.4(5) . . . . ?
C35A C24A C28A C27A -68.3(6) . . . . ?
C25A C24A C28A C27A 47.5(5) . . . . ?
C23A C24A C28A C29A -58.4(6) . . . . ?
C35A C24A C28A C29A 64.0(6) . . . . ?
C25A C24A C28A C29A 179.7(4) . . . . ?
C27A C28A C29A C21A -175.1(4) . . . . ?
C24A C28A C29A C21A 60.4(6) . . . . ?
C27A C28A C29A C30A -53.0(6) . . . . ?
C24A C28A C29A C30A -177.4(4) . . . . ?
C22A C21A C29A C28A -55.5(5) . . . . ?
C20A C21A C29A C28A 173.9(4) . . . . ?
C22A C21A C29A C30A -177.8(4) . . . . ?
C20A C21A C29A C30A 51.7(6) . . . . ?
C28A C29A C30A C31A -170.3(5) . . . . ?
C21A C29A C30A C31A -50.2(6) . . . . ?
C29A C30A C31A C32A 54.3(6) . . . . ?
C30A C31A C32A C33A 172.1(4) . . . . ?
C30A C31A C32A C20A -59.2(5) . . . . ?
C19A C20A C32A C31A 177.6(4) . . . . ?
C34A C20A C32A C31A -63.4(5) . . . . ?
C21A C20A C32A C31A 58.7(6) . . . . ?
C19A C20A C32A C33A -54.2(6) . . . . ?
C34A C20A C32A C33A 64.9(6) . . . . ?
C21A C20A C32A C33A -173.0(4) . . . . ?
C31A C32A C33A C17A -174.9(4) . . . . ?
C20A C32A C33A C17A 57.5(6) . . . . ?
C18A C17A C33A C32A -53.9(6) . . . . ?
B1A C17A C33A C32A 68.1(5) . . . . ?
B2A C17A C33A C32A 179.7(4) . . . . ?
C24A C25A C36A C38A 175.0(5) . . . . ?
C26A C25A C36A C38A 53.6(6) . . . . ?
C24A C25A C36A C37A -58.3(7) . . . . ?
C26A C25A C36A C37A -179.7(5) . . . . ?
C25A C36A C38A C39' 39(3) . . . . ?
C37A C36A C38A C39' -89(3) . . . . ?
C25A C36A C38A C39A 61.9(7) . . . . ?
C37A C36A C38A C39A -66.0(7) . . . . ?
C39' C38A C39A C40A -80(2) . . . . ?
C36A C38A C39A C40A 179.4(6) . . . . ?
C38A C39A C40A C41A -178.9(6) . . . . ?
C39A C40A C41A C42A 176.3(6) . . . . ?
C39A C40A C41A C43A -59.7(8) . . . . ?
C36A C38A C39' C40' -178(2) . . . . ?
C39A C38A C39' C40' 93(4) . . . . ?
C38A C39' C40' C41' 171(3) . . . . ?
C39' C40' C41' C43' 73(3) . . . . ?
C39' C40' C41' C42' -164(3) . . . . ?
N2B B2B N1B C7B -0.4(9) . . . . ?
C17B B2B N1B C7B -174.0(5) . . . . ?
N1B B2B N2B C15B -2.5(9) . . . . ?
C17B B2B N2B C15B 171.1(6) . . . . ?
O2B" B1B O1B C1B -21.5(14) . . . . ?
O1B" B1B O1B C1B 81(8) . . . . ?
O2B B1B O1B C1B -5.3(9) . . . . ?
C17B B1B O1B C1B 173.3(5) . . . . ?
O2B" B1B O2B C2B 86(3) . . . . ?
O1B" B1B O2B C2B -18.2(15) . . . . ?
O1B B1B O2B C2B -12.1(8) . . . . ?
C17B B1B O2B C2B 169.3(5) . . . . ?
B1B O1B C1B C4B 143.4(8) . . . . ?
B1B O1B C1B C3B -99.8(8) . . . . ?
B1B O1B C1B C2B 18.5(8) . . . . ?
B1B O2B C2B C5B 143.8(7) . . . . ?
B1B O2B C2B C6B -96.7(7) . . . . ?
B1B O2B C2B C1B 22.3(7) . . . . ?
O1B C1B C2B O2B -24.1(7) . . . . ?
C4B C1B C2B O2B -145.2(7) . . . . ?
C3B C1B C2B O2B 86.7(8) . . . . ?
O1B C1B C2B C5B -141.6(7) . . . . ?
C4B C1B C2B C5B 97.3(8) . . . . ?
C3B C1B C2B C5B -30.8(9) . . . . ?
O1B C1B C2B C6B 90.5(8) . . . . ?
C4B C1B C2B C6B -30.7(10) . . . . ?
C3B C1B C2B C6B -158.8(8) . . . . ?
O2B" B1B O1B" C1B" -7(2) . . . . ?
O1B B1B O1B" C1B" -87(8) . . . . ?
O2B B1B O1B" C1B" 9(2) . . . . ?
C17B B1B O1B" C1B" -178.3(9) . . . . ?
O1B" B1B O2B" C2B" 7(2) . . . . ?
O1B B1B O2B" C2B" 13.0(17) . . . . ?
O2B B1B O2B" C2B" -75(2) . . . . ?
C17B B1B O2B" C2B" 178.6(8) . . . . ?
B1B O1B" C1B" C4B" 129.1(18) . . . . ?
B1B O1B" C1B" C3B" -114.7(18) . . . . ?
B1B O1B" C1B" C2B" 3.8(18) . . . . ?
B1B O2B" C2B" C5B" 117.4(15) . . . . ?
B1B O2B" C2B" C6B" -123.5(15) . . . . ?
B1B O2B" C2B" C1B" -3.9(15) . . . . ?
O1B" C1B" C2B" O2B" 0.0(14) . . . . ?
C4B" C1B" C2B" O2B" -121.8(15) . . . . ?
C3B" C1B" C2B" O2B" 111.6(15) . . . . ?
O1B" C1B" C2B" C5B" -117.6(14) . . . . ?
C4B" C1B" C2B" C5B" 120.6(16) . . . . ?
C3B" C1B" C2B" C5B" -6.1(16) . . . . ?
O1B" C1B" C2B" C6B" 115.4(15) . . . . ?
C4B" C1B" C2B" C6B" -6.4(17) . . . . ?
C3B" C1B" C2B" C6B" -133.0(15) . . . . ?
B2B N1B C7B C8B 178.4(6) . . . . ?
B2B N1B C7B C16B 2.4(8) . . . . ?
N1B C7B C8B C9B -177.4(6) . . . . ?
C16B C7B C8B C9B -1.5(9) . . . . ?
C7B C8B C9B C10B 1.6(10) . . . . ?
C8B C9B C10B C11B -1.0(10) . . . . ?
C9B C10B C11B C16B 0.3(10) . . . . ?
C9B C10B C11B C12B 179.7(6) . . . . ?
C10B C11B C12B C13B -177.1(6) . . . . ?
C16B C11B C12B C13B 2.3(9) . . . . ?
C11B C12B C13B C14B -2.7(10) . . . . ?
C12B C13B C14B C15B 1.7(10) . . . . ?
C13B C14B C15B N2B 179.1(6) . . . . ?
C13B C14B C15B C16B -0.3(10) . . . . ?
B2B N2B C15B C14B -176.3(6) . . . . ?
B2B N2B C15B C16B 3.1(9) . . . . ?
C14B C15B C16B C11B 0.1(9) . . . . ?
N2B C15B C16B C11B -179.4(5) . . . . ?
C14B C15B C16B C7B 178.6(6) . . . . ?
N2B C15B C16B C7B -0.9(9) . . . . ?
C10B C11B C16B C15B 178.4(6) . . . . ?
C12B C11B C16B C15B -1.0(9) . . . . ?
C10B C11B C16B C7B -0.1(9) . . . . ?
C12B C11B C16B C7B -179.6(5) . . . . ?
C8B C7B C16B C15B -177.8(6) . . . . ?
N1B C7B C16B C15B -1.7(8) . . . . ?
C8B C7B C16B C11B 0.8(9) . . . . ?
N1B C7B C16B C11B 176.8(5) . . . . ?
O2B" B1B C17B C33B 33.0(12) . . . . ?
O1B" B1B C17B C33B -156.3(16) . . . . ?
O1B B1B C17B C33B -163.3(7) . . . . ?
O2B B1B C17B C33B 15.1(7) . . . . ?
O2B" B1B C17B C18B 153.4(12) . . . . ?
O1B" B1B C17B C18B -35.9(17) . . . . ?
O1B B1B C17B C18B -42.9(8) . . . . ?
O2B B1B C17B C18B 135.5(6) . . . . ?
O2B" B1B C17B B2B -89.1(12) . . . . ?
O1B" B1B C17B B2B 81.7(16) . . . . ?
O1B B1B C17B B2B 74.6(8) . . . . ?
O2B B1B C17B B2B -106.9(6) . . . . ?
N2B B2B C17B C33B 154.5(5) . . . . ?
N1B B2B C17B C33B -32.4(8) . . . . ?
N2B B2B C17B C18B 32.0(8) . . . . ?
N1B B2B C17B C18B -154.9(5) . . . . ?
N2B B2B C17B B1B -85.9(6) . . . . ?
N1B B2B C17B B1B 87.2(6) . . . . ?
C33B C17B C18B C19B 53.4(6) . . . . ?
B1B C17B C18B C19B -67.7(5) . . . . ?
B2B C17B C18B C19B 178.7(5) . . . . ?
C17B C18B C19B C20B -55.4(6) . . . . ?
C18B C19B C20B C34B -68.7(6) . . . . ?
C18B C19B C20B C21B 170.2(5) . . . . ?
C18B C19B C20B C32B 53.8(6) . . . . ?
C34B C20B C21B C22B -60.4(6) . . . . ?
C19B C20B C21B C22B 60.2(6) . . . . ?
C32B C20B C21B C22B 177.1(4) . . . . ?
C34B C20B C21B C29B 68.5(6) . . . . ?
C19B C20B C21B C29B -170.9(4) . . . . ?
C32B C20B C21B C29B -54.0(6) . . . . ?
C29B C21B C22B C23B 55.2(6) . . . . ?
C20B C21B C22B C23B -173.6(4) . . . . ?
C21B C22B C23B C24B -55.7(6) . . . . ?
C22B C23B C24B C35B -68.8(6) . . . . ?
C22B C23B C24B C25B 163.3(4) . . . . ?
C22B C23B C24B C28B 52.8(6) . . . . ?
C23B C24B C25B C36B 79.0(6) . . . . ?
C35B C24B C25B C36B -48.8(7) . . . . ?
C28B C24B C25B C36B -166.6(5) . . . . ?
C23B C24B C25B C26B -155.0(4) . . . . ?
C35B C24B C25B C26B 77.1(5) . . . . ?
C28B C24B C25B C26B -40.7(5) . . . . ?
C36B C25B C26B C27B 151.0(5) . . . . ?
C24B C25B C26B C27B 20.0(6) . . . . ?
C25B C26B C27B C28B 9.3(6) . . . . ?
C26B C27B C28B C29B -166.6(5) . . . . ?
C26B C27B C28B C24B -35.3(6) . . . . ?
C23B C24B C28B C29B -57.0(6) . . . . ?
C35B C24B C28B C29B 63.8(6) . . . . ?
C25B C24B C28B C29B -179.1(4) . . . . ?
C23B C24B C28B C27B 169.9(5) . . . . ?
C35B C24B C28B C27B -69.3(6) . . . . ?
C25B C24B C28B C27B 47.8(5) . . . . ?
C27B C28B C29B C30B -52.0(6) . . . . ?
C24B C28B C29B C30B -177.7(4) . . . . ?
C27B C28B C29B C21B -175.6(4) . . . . ?
C24B C28B C29B C21B 58.7(6) . . . . ?
C22B C21B C29B C28B -54.6(6) . . . . ?
C20B C21B C29B C28B 174.5(4) . . . . ?
C22B C21B C29B C30B -178.0(5) . . . . ?
C20B C21B C29B C30B 51.1(6) . . . . ?
C28B C29B C30B C31B -170.9(4) . . . . ?
C21B C29B C30B C31B -49.4(6) . . . . ?
C29B C30B C31B C32B 53.8(6) . . . . ?
C30B C31B C32B C33B 171.3(5) . . . . ?
C30B C31B C32B C20B -59.0(6) . . . . ?
C34B C20B C32B C31B -63.8(6) . . . . ?
C19B C20B C32B C31B 175.6(5) . . . . ?
C21B C20B C32B C31B 57.4(6) . . . . ?
C34B C20B C32B C33B 66.2(5) . . . . ?
C19B C20B C32B C33B -54.4(6) . . . . ?
C21B C20B C32B C33B -172.7(4) . . . . ?
C31B C32B C33B C17B -173.1(5) . . . . ?
C20B C32B C33B C17B 57.8(6) . . . . ?
C18B C17B C33B C32B -55.0(6) . . . . ?
B1B C17B C33B C32B 66.2(5) . . . . ?
B2B C17B C33B C32B -178.0(5) . . . . ?
C24B C25B C36B C38B 173.8(5) . . . . ?
C26B C25B C36B C38B 52.0(7) . . . . ?
C24B C25B C36B C37B -54.9(7) . . . . ?
C26B C25B C36B C37B -176.7(6) . . . . ?
C24B C25B C36B C38" -170(2) . . . . ?
C26B C25B C36B C38" 68(2) . . . . ?
C37B C36B C38B C39B -62.1(8) . . . . ?
C38" C36B C38B C39B -49(6) . . . . ?
C25B C36B C38B C39B 69.0(7) . . . . ?
C36B C38B C39B C40B 175.8(6) . . . . ?
C38B C39B C40B C41B -179.5(7) . . . . ?
C39B C40B C41B C42B -65.8(9) . . . . ?
C39B C40B C41B C43B 171.8(8) . . . . ?
C38B C36B C38" C39" 114(9) . . . . ?
C37B C36B C38" C39" -78(5) . . . . ?
C25B C36B C38" C39" 45(5) . . . . ?
C36B C38" C39" C40" 166(4) . . . . ?
C38" C39" C40" C41" 86(4) . . . . ?
C39" C40" C41" C42" 61(3) . . . . ?
C39" C40" C41" C43" -175(3) . . . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_121Dias
_database_code_depnum_ccdc_archive 'CCDC 1409208'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 B2 N2 O2'
_chemical_formula_weight         430.19
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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/c
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4632(13)
_cell_length_b                   10.9630(9)
_cell_length_c                   13.1045(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.031(3)
_cell_angle_gamma                90
_cell_volume                     2335.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2858
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            19893
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.252
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4782
_reflns_number_gt                3005
_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       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4782
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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 0.67265(14) 0.9567(2) 0.19320(19) 0.0206(5) Uani 1 1 d . . . . .
B2 B 0.79753(15) 1.0520(2) 0.30542(17) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.68403(10) 1.04057(14) 0.11421(13) 0.0203(4) Uani 1 1 d . . . . .
H1N H 0.7162 1.1038 0.1317 0.024 Uiso 1 1 calc R U . . .
N2 N 0.61627(10) 0.86033(15) 0.16020(12) 0.0216(4) Uani 1 1 d . . . . .
H2N H 0.6055 0.8077 0.2070 0.026 Uiso 1 1 calc R U . . .
O1 O 0.87910(8) 1.01903(11) 0.32515(11) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.78806(9) 1.17263(12) 0.27603(11) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.72015(12) 0.96782(17) 0.30870(15) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.74245(12) 0.83994(17) 0.35723(15) 0.0183(5) Uani 1 1 d . . . . .
H2 H 0.6894 0.7956 0.3573 0.022 Uiso 1 1 calc R U . . .
C3 C 0.79375(13) 0.76272(17) 0.29347(15) 0.0192(5) Uani 1 1 d . . . . .
H3A H 0.7630 0.7528 0.2227 0.023 Uiso 1 1 calc R U . . .
H3B H 0.8456 0.8063 0.2881 0.023 Uiso 1 1 calc R U . . .
C4 C 0.81416(14) 0.63715(18) 0.34049(16) 0.0234(5) Uani 1 1 d . . . . .
H4A H 0.7628 0.5897 0.3391 0.028 Uiso 1 1 calc R U . . .
H4B H 0.8498 0.5928 0.2989 0.028 Uiso 1 1 calc R U . . .
C5 C 0.85748(14) 0.64811(18) 0.45058(16) 0.0265(5) Uani 1 1 d . . . . .
H5A H 0.9114 0.6886 0.4515 0.032 Uiso 1 1 calc R U . . .
H5B H 0.8675 0.5658 0.4810 0.032 Uiso 1 1 calc R U . . .
C6 C 0.80529(13) 0.72207(18) 0.51471(15) 0.0223(5) Uani 1 1 d . . . . .
H6A H 0.7537 0.6772 0.5185 0.027 Uiso 1 1 calc R U . . .
H6B H 0.8354 0.7305 0.5859 0.027 Uiso 1 1 calc R U . . .
C7 C 0.78432(13) 0.84844(18) 0.47017(15) 0.0191(5) Uani 1 1 d . . . . .
H7 H 0.8370 0.8942 0.4716 0.023 Uiso 1 1 calc R U . . .
C8 C 0.73074(13) 0.92003(18) 0.53489(16) 0.0234(5) Uani 1 1 d . . . . .
H8A H 0.6809 0.8718 0.5409 0.028 Uiso 1 1 calc R U . . .
H8B H 0.7616 0.9318 0.6053 0.028 Uiso 1 1 calc R U . . .
C9 C 0.70492(13) 1.04446(18) 0.48825(16) 0.0245(5) Uani 1 1 d . . . . .
H9A H 0.6668 1.0838 0.5296 0.029 Uiso 1 1 calc R U . . .
H9B H 0.7541 1.0971 0.4913 0.029 Uiso 1 1 calc R U . . .
C10 C 0.66286(13) 1.03309(18) 0.37631(16) 0.0219(5) Uani 1 1 d . . . . .
H10A H 0.6485 1.1154 0.3479 0.026 Uiso 1 1 calc R U . . .
H10B H 0.6113 0.9860 0.3738 0.026 Uiso 1 1 calc R U . . .
C11 C 0.59455(12) 0.92961(18) -0.01713(15) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.64818(12) 1.03020(17) 0.01133(16) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.66458(13) 1.11124(18) -0.06308(16) 0.0236(5) Uani 1 1 d . . . . .
H13 H 0.7002 1.1785 -0.0441 0.028 Uiso 1 1 calc R U . . .
C14 C 0.62906(14) 1.09513(19) -0.16656(16) 0.0258(5) Uani 1 1 d . . . . .
H14 H 0.6412 1.1515 -0.2171 0.031 Uiso 1 1 calc R U . . .
C15 C 0.57726(13) 0.99970(19) -0.19608(17) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.5537 0.9907 -0.2666 0.030 Uiso 1 1 calc R U . . .
C16 C 0.55844(12) 0.91383(18) -0.12200(15) 0.0209(5) Uani 1 1 d . . . . .
C17 C 0.50566(13) 0.8131(2) -0.14899(16) 0.0248(5) Uani 1 1 d . . . . .
H17 H 0.4811 0.8014 -0.2189 0.030 Uiso 1 1 calc R U . . .
C18 C 0.48986(13) 0.7326(2) -0.07473(16) 0.0259(5) Uani 1 1 d . . . . .
H18 H 0.4545 0.6652 -0.0940 0.031 Uiso 1 1 calc R U . . .
C19 C 0.52475(13) 0.74747(19) 0.02891(16) 0.0242(5) Uani 1 1 d . . . . .
H19 H 0.5124 0.6909 0.0792 0.029 Uiso 1 1 calc R U . . .
C20 C 0.57708(12) 0.84410(18) 0.05860(15) 0.0200(5) Uani 1 1 d . . . . .
C21 C 0.92701(13) 1.11573(18) 0.28713(16) 0.0229(5) Uani 1 1 d . . . . .
C22 C 0.86992(13) 1.22871(18) 0.28833(15) 0.0221(5) Uani 1 1 d . . . . .
C23 C 1.00914(14) 1.1262(2) 0.35608(19) 0.0329(6) Uani 1 1 d . . . . .
H23A H 1.0006 1.1348 0.4281 0.049 Uiso 1 1 calc R U . . .
H23B H 1.0385 1.1978 0.3359 0.049 Uiso 1 1 calc R U . . .
H23C H 1.0417 1.0526 0.3490 0.049 Uiso 1 1 calc R U . . .
C24 C 0.93872(16) 1.0777(2) 0.17800(18) 0.0341(6) Uani 1 1 d . . . . .
H24A H 0.9647 0.9971 0.1805 0.051 Uiso 1 1 calc R U . . .
H24B H 0.9739 1.1373 0.1502 0.051 Uiso 1 1 calc R U . . .
H24C H 0.8851 1.0743 0.1334 0.051 Uiso 1 1 calc R U . . .
C25 C 0.88183(14) 1.29599(19) 0.39093(16) 0.0285(5) Uani 1 1 d . . . . .
H25A H 0.8376 1.3558 0.3910 0.043 Uiso 1 1 calc R U . . .
H25B H 0.9350 1.3381 0.4007 0.043 Uiso 1 1 calc R U . . .
H25C H 0.8806 1.2375 0.4472 0.043 Uiso 1 1 calc R U . . .
C26 C 0.87122(16) 1.3173(2) 0.20020(18) 0.0367(6) Uani 1 1 d . . . . .
H26A H 0.8549 1.2749 0.1343 0.055 Uiso 1 1 calc R U . . .
H26B H 0.9268 1.3503 0.2031 0.055 Uiso 1 1 calc R U . . .
H26C H 0.8327 1.3842 0.2061 0.055 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
B1 N1 1.419(3) . ?
B1 N2 1.428(3) . ?
B1 C1 1.596(3) . ?
B2 O1 1.376(3) . ?
B2 O2 1.379(3) . ?
B2 C1 1.579(3) . ?
N1 C12 1.389(3) . ?
N2 C20 1.397(3) . ?
O1 C21 1.455(2) . ?
O2 C22 1.467(2) . ?
C1 C2 1.559(3) . ?
C1 C10 1.565(3) . ?
C2 C3 1.533(3) . ?
C2 C7 1.534(3) . ?
C3 C4 1.524(3) . ?
C4 C5 1.510(3) . ?
C5 C6 1.526(3) . ?
C6 C7 1.522(3) . ?
C7 C8 1.532(3) . ?
C8 C9 1.528(3) . ?
C9 C10 1.526(3) . ?
C11 C16 1.420(3) . ?
C11 C12 1.425(3) . ?
C11 C20 1.427(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.367(3) . ?
C15 C16 1.421(3) . ?
C16 C17 1.415(3) . ?
C17 C18 1.369(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.382(3) . ?
C21 C23 1.508(3) . ?
C21 C24 1.531(3) . ?
C21 C22 1.556(3) . ?
C22 C26 1.512(3) . ?
C22 C25 1.519(3) . ?

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
N1 B1 N2 114.37(19) . . ?
N1 B1 C1 122.77(19) . . ?
N2 B1 C1 122.85(19) . . ?
O1 B2 O2 111.63(19) . . ?
O1 B2 C1 127.54(18) . . ?
O2 B2 C1 120.77(19) . . ?
C12 N1 B1 124.78(18) . . ?
C20 N2 B1 124.33(18) . . ?
B2 O1 C21 108.05(15) . . ?
B2 O2 C22 108.03(16) . . ?
C2 C1 C10 107.73(16) . . ?
C2 C1 B2 113.41(17) . . ?
C10 C1 B2 107.98(16) . . ?
C2 C1 B1 111.54(16) . . ?
C10 C1 B1 108.84(16) . . ?
B2 C1 B1 107.23(17) . . ?
C3 C2 C7 110.90(16) . . ?
C3 C2 C1 112.88(16) . . ?
C7 C2 C1 112.34(16) . . ?
C4 C3 C2 112.57(16) . . ?
C5 C4 C3 110.82(16) . . ?
C4 C5 C6 110.24(17) . . ?
C7 C6 C5 112.70(16) . . ?
C6 C7 C8 111.69(16) . . ?
C6 C7 C2 110.81(16) . . ?
C8 C7 C2 110.76(17) . . ?
C9 C8 C7 112.59(17) . . ?
C10 C9 C8 111.56(17) . . ?
C9 C10 C1 111.02(16) . . ?
C16 C11 C12 119.71(18) . . ?
C16 C11 C20 119.58(18) . . ?
C12 C11 C20 120.70(18) . . ?
C13 C12 N1 122.27(18) . . ?
C13 C12 C11 119.76(19) . . ?
N1 C12 C11 117.95(18) . . ?
C12 C13 C14 120.4(2) . . ?
C15 C14 C13 121.2(2) . . ?
C14 C15 C16 120.5(2) . . ?
C17 C16 C11 118.98(19) . . ?
C17 C16 C15 122.50(19) . . ?
C11 C16 C15 118.52(19) . . ?
C18 C17 C16 120.2(2) . . ?
C17 C18 C19 121.3(2) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 N2 122.70(18) . . ?
C19 C20 C11 119.50(19) . . ?
N2 C20 C11 117.77(18) . . ?
O1 C21 C23 109.47(17) . . ?
O1 C21 C24 106.01(15) . . ?
C23 C21 C24 110.4(2) . . ?
O1 C21 C22 102.45(15) . . ?
C23 C21 C22 114.82(17) . . ?
C24 C21 C22 113.03(18) . . ?
O2 C22 C26 107.96(17) . . ?
O2 C22 C25 106.83(17) . . ?
C26 C22 C25 110.41(17) . . ?
O2 C22 C21 102.19(15) . . ?
C26 C22 C21 115.00(18) . . ?
C25 C22 C21 113.65(17) . . ?

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
N2 B1 N1 C12 -3.3(3) . . . . ?
C1 B1 N1 C12 175.65(18) . . . . ?
N1 B1 N2 C20 2.6(3) . . . . ?
C1 B1 N2 C20 -176.37(18) . . . . ?
O2 B2 O1 C21 -11.9(2) . . . . ?
C1 B2 O1 C21 165.3(2) . . . . ?
O1 B2 O2 C22 -6.9(2) . . . . ?
C1 B2 O2 C22 175.70(17) . . . . ?
O1 B2 C1 C2 10.5(3) . . . . ?
O2 B2 C1 C2 -172.46(17) . . . . ?
O1 B2 C1 C10 129.8(2) . . . . ?
O2 B2 C1 C10 -53.2(2) . . . . ?
O1 B2 C1 B1 -113.0(2) . . . . ?
O2 B2 C1 B1 64.0(2) . . . . ?
N1 B1 C1 C2 -143.90(19) . . . . ?
N2 B1 C1 C2 34.9(3) . . . . ?
N1 B1 C1 C10 97.4(2) . . . . ?
N2 B1 C1 C10 -83.8(2) . . . . ?
N1 B1 C1 B2 -19.2(3) . . . . ?
N2 B1 C1 B2 159.66(19) . . . . ?
C10 C1 C2 C3 175.95(16) . . . . ?
B2 C1 C2 C3 -64.6(2) . . . . ?
B1 C1 C2 C3 56.6(2) . . . . ?
C10 C1 C2 C7 -57.7(2) . . . . ?
B2 C1 C2 C7 61.7(2) . . . . ?
B1 C1 C2 C7 -177.12(16) . . . . ?
C7 C2 C3 C4 53.8(2) . . . . ?
C1 C2 C3 C4 -179.11(16) . . . . ?
C2 C3 C4 C5 -56.0(2) . . . . ?
C3 C4 C5 C6 56.2(2) . . . . ?
C4 C5 C6 C7 -56.9(2) . . . . ?
C5 C6 C7 C8 179.05(17) . . . . ?
C5 C6 C7 C2 55.0(2) . . . . ?
C3 C2 C7 C6 -52.5(2) . . . . ?
C1 C2 C7 C6 -179.87(16) . . . . ?
C3 C2 C7 C8 -177.03(16) . . . . ?
C1 C2 C7 C8 55.6(2) . . . . ?
C6 C7 C8 C9 -176.78(17) . . . . ?
C2 C7 C8 C9 -52.8(2) . . . . ?
C7 C8 C9 C10 54.3(2) . . . . ?
C8 C9 C10 C1 -57.4(2) . . . . ?
C2 C1 C10 C9 58.1(2) . . . . ?
B2 C1 C10 C9 -64.8(2) . . . . ?
B1 C1 C10 C9 179.16(16) . . . . ?
B1 N1 C12 C13 -176.77(19) . . . . ?
B1 N1 C12 C11 1.4(3) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C20 C11 C12 C13 179.63(18) . . . . ?
C16 C11 C12 N1 -178.28(17) . . . . ?
C20 C11 C12 N1 1.4(3) . . . . ?
N1 C12 C13 C14 177.97(19) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C12 C11 C16 C17 179.69(18) . . . . ?
C20 C11 C16 C17 0.0(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C20 C11 C16 C15 -179.55(18) . . . . ?
C14 C15 C16 C17 -179.5(2) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C11 C16 C17 C18 0.1(3) . . . . ?
C15 C16 C17 C18 179.63(19) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 N2 -177.23(18) . . . . ?
C18 C19 C20 C11 0.8(3) . . . . ?
B1 N2 C20 C19 178.0(2) . . . . ?
B1 N2 C20 C11 -0.1(3) . . . . ?
C16 C11 C20 C19 -0.4(3) . . . . ?
C12 C11 C20 C19 179.90(19) . . . . ?
C16 C11 C20 N2 177.64(17) . . . . ?
C12 C11 C20 N2 -2.0(3) . . . . ?
B2 O1 C21 C23 146.39(18) . . . . ?
B2 O1 C21 C24 -94.6(2) . . . . ?
B2 O1 C21 C22 24.11(19) . . . . ?
B2 O2 C22 C26 142.69(18) . . . . ?
B2 O2 C22 C25 -98.56(18) . . . . ?
B2 O2 C22 C21 21.1(2) . . . . ?
O1 C21 C22 O2 -26.90(18) . . . . ?
C23 C21 C22 O2 -145.46(18) . . . . ?
C24 C21 C22 O2 86.73(19) . . . . ?
O1 C21 C22 C26 -143.56(17) . . . . ?
C23 C21 C22 C26 97.9(2) . . . . ?
C24 C21 C22 C26 -29.9(3) . . . . ?
O1 C21 C22 C25 87.81(19) . . . . ?
C23 C21 C22 C25 -30.8(3) . . . . ?
C24 C21 C22 C25 -158.56(18) . . . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.065
_shelxl_version_number           2014-3
