# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bf2py_0m
_database_code_depnum_ccdc_archive 'CCDC 1486268'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H30 B Cl3 N4 O2'
_chemical_formula_weight         727.85

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.821(3)
_cell_length_b                   12.383(3)
_cell_length_c                   15.111(4)
_cell_angle_alpha                79.156(3)
_cell_angle_beta                 84.922(4)
_cell_angle_gamma                73.193(3)
_cell_volume                     1726.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5349
_cell_measurement_theta_min      2.397
_cell_measurement_theta_max      27.385

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.310
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;    
 SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9794
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.373
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             7427
_reflns_number_gt                6271
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)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         7427
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.2141
_refine_ls_goodness_of_fit_ref   1.746
_refine_ls_restrained_S_all      1.746
_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
O1 O 0.47998(17) 0.66760(12) 0.16480(10) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.44834(17) 0.66049(13) 0.32381(10) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.1930(2) 0.69936(18) 0.31187(15) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.8014(3) 0.32447(19) 0.07219(16) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.5686(2) 0.79880(15) 0.22580(12) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.6936(3) 0.2699(2) 0.07190(17) 0.0288(5) Uani 1 1 d . . . . .
H1 H 0.6048 0.2955 0.1028 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1310(3) 0.3054(2) 0.43649(18) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.0704 0.3429 0.3877 0.036 Uiso 1 1 calc R U . . .
N2 N 0.3128(2) 0.83252(15) 0.23213(12) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.4143(2) 0.99326(17) 0.20550(14) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.2189(3) 0.36445(19) 0.46219(15) 0.0238(5) Uani 1 1 d . . . . .
C7 C 0.5509(2) 0.91654(17) 0.21273(14) 0.0189(4) Uani 1 1 d . . . . .
C8 C 0.7333(2) 0.63174(19) 0.18380(15) 0.0223(5) Uani 1 1 d . . . . .
C9 C 0.3899(2) 1.11971(17) 0.18869(15) 0.0198(4) Uani 1 1 d . . . . .
C10 C 0.6409(2) 0.49992(18) 0.12232(15) 0.0225(5) Uani 1 1 d . . . . .
H30 H 0.5628 0.4804 0.1032 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2951(3) 0.95007(18) 0.21377(15) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.3676(3) 1.2945(2) 0.24347(17) 0.0276(5) Uani 1 1 d . . . . .
H4 H 0.3789 1.3326 0.2902 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9284(3) 0.2808(2) 0.0242(2) 0.0372(6) Uani 1 1 d . . . . .
H5 H 1.0016 0.3174 0.0220 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2112(3) 0.48214(19) 0.41372(14) 0.0224(5) Uani 1 1 d . . . . .
C15 C 0.7044(2) 0.74637(18) 0.20457(14) 0.0201(4) Uani 1 1 d . . . . .
C16 C 0.0819(3) 0.91999(19) 0.25993(16) 0.0249(5) Uani 1 1 d . . . . .
H6 H -0.0164 0.9312 0.2755 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1490(3) 1.00375(19) 0.22812(17) 0.0257(5) Uani 1 1 d . . . . .
H7 H 0.1048 1.0839 0.2176 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8703(3) 0.5588(2) 0.17497(17) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.9491 0.5789 0.1924 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2145(3) 0.1491(2) 0.54406(18) 0.0353(6) Uani 1 1 d . . . . .
H9 H 0.2120 0.0752 0.5745 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8495(3) 0.1406(2) -0.01625(18) 0.0345(6) Uani 1 1 d . . . . .
H10 H 0.8668 0.0756 -0.0449 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3423(2) 1.18346(18) 0.10451(15) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.7185(3) 0.1791(2) 0.02624(18) 0.0308(5) Uani 1 1 d . . . . .
H11 H 0.6459 0.1431 0.0240 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74501(10) 0.38172(7) 0.38787(7) 0.0593(3) Uani 1 1 d . . . . .
C23 C 0.2673(3) 1.4893(2) 0.1491(2) 0.0358(6) Uani 1 1 d . . . . .
H21 H 0.1680 1.5148 0.1705 0.054 Uiso 1 1 calc R U . . .
H22 H 0.2755 1.5210 0.0850 0.054 Uiso 1 1 calc R U . . .
H23 H 0.3275 1.5159 0.1835 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0788(3) 0.5554(2) 0.38501(15) 0.0241(5) Uani 1 1 d . . . . .
H12 H -0.0049 0.5309 0.3994 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3319(3) 1.1280(2) 0.02619(16) 0.0288(5) Uani 1 1 d . . . . .
H24 H 0.2315 1.1400 0.0147 0.043 Uiso 1 1 calc R U . . .
H25 H 0.3790 1.0457 0.0402 0.043 Uiso 1 1 calc R U . . .
H26 H 0.3784 1.1620 -0.0275 0.043 Uiso 1 1 calc R U . . .
N3 N 0.1260(3) 0.19980(19) 0.47567(16) 0.0364(5) Uani 1 1 d . . . . .
C26 C 0.1888(2) 0.81317(18) 0.26491(15) 0.0210(4) Uani 1 1 d . . . . .
B1 B 0.4522(3) 0.7370(2) 0.23713(17) 0.0188(5) Uani 1 1 d . . . . .
C27 C 0.3085(3) 0.1986(2) 0.57247(16) 0.0314(6) Uani 1 1 d . . . . .
H13 H 0.3714 0.1577 0.6194 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4522(3) 1.1084(2) 0.35009(17) 0.0344(6) Uani 1 1 d . . . . .
H27 H 0.4433 1.1616 0.3922 0.052 Uiso 1 1 calc R U . . .
H28 H 0.5518 1.0633 0.3452 0.052 Uiso 1 1 calc R U . . .
H29 H 0.3927 1.0570 0.3723 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6878(2) 0.93325(18) 0.19218(14) 0.0208(5) Uani 1 1 d . . . . .
H14 H 0.7097 1.0045 0.1835 0.025 Uiso 1 1 calc R U . . .
C30 C 0.7773(3) 0.42868(19) 0.11343(16) 0.0237(5) Uani 1 1 d . . . . .
C31 C 0.3149(3) 1.35964(19) 0.16181(16) 0.0250(5) Uani 1 1 d . . . . .
C32 C 0.3046(3) 1.30328(19) 0.09331(16) 0.0247(5) Uani 1 1 d . . . . .
H15 H 0.2709 1.3469 0.0368 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3343(2) 0.51943(19) 0.39419(14) 0.0212(4) Uani 1 1 d . . . . .
H31 H 0.4230 0.4715 0.4164 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3266(2) 0.62671(18) 0.34218(14) 0.0200(4) Uani 1 1 d . . . . .
C35 C 0.7837(3) 0.82825(19) 0.18702(15) 0.0216(5) Uani 1 1 d . . . . .
H17 H 0.8832 0.8135 0.1743 0.026 Uiso 1 1 calc R U . . .
N4 N 0.9536(3) 0.1920(2) -0.01840(19) 0.0464(7) Uani 1 1 d . . . . .
C36 C 0.8939(3) 0.4585(2) 0.14158(18) 0.0292(5) Uani 1 1 d . . . . .
H18 H 0.9877 0.4095 0.1374 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0703(3) 0.66281(19) 0.33602(16) 0.0238(5) Uani 1 1 d . . . . .
H19 H -0.0199 0.7128 0.3184 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3102(3) 0.3092(2) 0.53164(15) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.3724 0.3455 0.5510 0.032 Uiso 1 1 calc R U . . .
Cl2 Cl 0.80246(10) 0.17499(7) 0.31363(6) 0.0556(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70577(11) 0.17533(10) 0.50151(6) 0.0651(3) Uani 1 1 d . . . . .
C39 C 0.4045(3) 1.17491(19) 0.25883(15) 0.0237(5) Uani 1 1 d . . . . .
C40 C 0.6157(2) 0.60032(18) 0.15903(15) 0.0204(4) Uani 1 1 d . . . . .
C41 C 0.8086(3) 0.2318(3) 0.4121(2) 0.0462(7) Uani 1 1 d . . . . .
H32 H 0.9097 0.2102 0.4304 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
O1 C40 1.358(3) . ?
O1 B1 1.474(3) . ?
O2 C34 1.367(3) . ?
O2 B1 1.470(3) . ?
C1 C37 1.402(3) . ?
C1 C34 1.418(3) . ?
C1 C26 1.444(3) . ?
C2 C13 1.404(3) . ?
C2 C3 1.411(3) . ?
C2 C30 1.486(3) . ?
N1 C15 1.343(3) . ?
N1 C7 1.395(3) . ?
N1 B1 1.530(3) . ?
C3 C22 1.380(3) . ?
C3 H1 0.9500 . ?
C4 N3 1.344(3) . ?
C4 C6 1.400(3) . ?
C4 H2 0.9500 . ?
N2 C26 1.343(3) . ?
N2 C11 1.391(3) . ?
N2 B1 1.526(3) . ?
C5 C7 1.402(3) . ?
C5 C11 1.408(3) . ?
C5 C9 1.489(3) . ?
C6 C38 1.384(3) . ?
C6 C14 1.487(3) . ?
C7 C29 1.417(3) . ?
C8 C18 1.398(3) . ?
C8 C40 1.420(3) . ?
C8 C15 1.453(3) . ?
C9 C39 1.403(3) . ?
C9 C21 1.405(3) . ?
C10 C30 1.386(3) . ?
C10 C40 1.404(3) . ?
C10 H30 0.9500 . ?
C11 C17 1.412(3) . ?
C12 C31 1.392(4) . ?
C12 C39 1.398(3) . ?
C12 H4 0.9500 . ?
C13 N4 1.329(3) . ?
C13 H5 0.9500 . ?
C14 C33 1.403(3) . ?
C14 C24 1.404(3) . ?
C15 C35 1.423(3) . ?
C16 C17 1.376(3) . ?
C16 C26 1.425(3) . ?
C16 H6 0.9500 . ?
C17 H7 0.9500 . ?
C18 C36 1.379(3) . ?
C18 H8 0.9500 . ?
C19 N3 1.348(4) . ?
C19 C27 1.381(4) . ?
C19 H9 0.9500 . ?
C20 N4 1.347(4) . ?
C20 C22 1.382(4) . ?
C20 H10 0.9500 . ?
C21 C32 1.402(3) . ?
C21 C25 1.501(3) . ?
C22 H11 0.9500 . ?
Cl1 C41 1.756(3) . ?
C23 C31 1.516(3) . ?
C23 H21 0.9800 . ?
C23 H22 0.9800 . ?
C23 H23 0.9800 . ?
C24 C37 1.379(3) . ?
C24 H12 0.9500 . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C27 C38 1.396(3) . ?
C27 H13 0.9500 . ?
C28 C39 1.505(3) . ?
C28 H27 0.9800 . ?
C28 H28 0.9800 . ?
C28 H29 0.9800 . ?
C29 C35 1.378(3) . ?
C29 H14 0.9500 . ?
C30 C36 1.420(3) . ?
C31 C32 1.378(3) . ?
C32 H15 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H31 0.9500 . ?
C35 H17 0.9500 . ?
C36 H18 0.9500 . ?
C37 H19 0.9500 . ?
C38 H20 0.9500 . ?
Cl2 C41 1.774(3) . ?
Cl3 C41 1.774(3) . ?
C41 H32 1.0000 . ?

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
C40 O1 B1 114.57(17) . . ?
C34 O2 B1 114.90(17) . . ?
C37 C1 C34 119.3(2) . . ?
C37 C1 C26 122.9(2) . . ?
C34 C1 C26 117.5(2) . . ?
C13 C2 C3 116.0(2) . . ?
C13 C2 C30 121.7(2) . . ?
C3 C2 C30 122.0(2) . . ?
C15 N1 C7 108.73(17) . . ?
C15 N1 B1 121.85(17) . . ?
C7 N1 B1 127.56(19) . . ?
C22 C3 C2 119.3(2) . . ?
C22 C3 H1 120.3 . . ?
C2 C3 H1 120.3 . . ?
N3 C4 C6 124.9(2) . . ?
N3 C4 H2 117.6 . . ?
C6 C4 H2 117.6 . . ?
C26 N2 C11 108.89(19) . . ?
C26 N2 B1 122.05(18) . . ?
C11 N2 B1 127.64(18) . . ?
C7 C5 C11 119.27(19) . . ?
C7 C5 C9 122.39(19) . . ?
C11 C5 C9 118.3(2) . . ?
C38 C6 C4 117.9(2) . . ?
C38 C6 C14 123.1(2) . . ?
C4 C6 C14 119.0(2) . . ?
N1 C7 C5 120.27(19) . . ?
N1 C7 C29 106.90(19) . . ?
C5 C7 C29 131.6(2) . . ?
C18 C8 C40 118.9(2) . . ?
C18 C8 C15 123.7(2) . . ?
C40 C8 C15 116.7(2) . . ?
C39 C9 C21 120.54(19) . . ?
C39 C9 C5 119.8(2) . . ?
C21 C9 C5 119.49(18) . . ?
C30 C10 C40 121.3(2) . . ?
C30 C10 H30 119.3 . . ?
C40 C10 H30 119.3 . . ?
N2 C11 C5 120.2(2) . . ?
N2 C11 C17 107.04(19) . . ?
C5 C11 C17 130.9(2) . . ?
C31 C12 C39 122.1(2) . . ?
C31 C12 H4 119.0 . . ?
C39 C12 H4 119.0 . . ?
N4 C13 C2 124.7(2) . . ?
N4 C13 H5 117.6 . . ?
C2 C13 H5 117.6 . . ?
C33 C14 C24 119.9(2) . . ?
C33 C14 C6 121.0(2) . . ?
C24 C14 C6 119.0(2) . . ?
N1 C15 C35 109.18(19) . . ?
N1 C15 C8 116.78(19) . . ?
C35 C15 C8 132.2(2) . . ?
C17 C16 C26 106.6(2) . . ?
C17 C16 H6 126.7 . . ?
C26 C16 H6 126.7 . . ?
C16 C17 C11 108.2(2) . . ?
C16 C17 H7 125.9 . . ?
C11 C17 H7 125.9 . . ?
C36 C18 C8 121.6(2) . . ?
C36 C18 H8 119.2 . . ?
C8 C18 H8 119.2 . . ?
N3 C19 C27 123.7(2) . . ?
N3 C19 H9 118.1 . . ?
C27 C19 H9 118.1 . . ?
N4 C20 C22 122.2(2) . . ?
N4 C20 H10 118.9 . . ?
C22 C20 H10 118.9 . . ?
C32 C21 C9 118.6(2) . . ?
C32 C21 C25 119.0(2) . . ?
C9 C21 C25 122.41(19) . . ?
C3 C22 C20 119.8(2) . . ?
C3 C22 H11 120.1 . . ?
C20 C22 H11 120.1 . . ?
C31 C23 H21 109.5 . . ?
C31 C23 H22 109.5 . . ?
H21 C23 H22 109.5 . . ?
C31 C23 H23 109.5 . . ?
H21 C23 H23 109.5 . . ?
H22 C23 H23 109.5 . . ?
C37 C24 C14 120.0(2) . . ?
C37 C24 H12 120.0 . . ?
C14 C24 H12 120.0 . . ?
C21 C25 H24 109.5 . . ?
C21 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
C21 C25 H26 109.5 . . ?
H24 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C4 N3 C19 115.8(2) . . ?
N2 C26 C16 108.89(19) . . ?
N2 C26 C1 117.4(2) . . ?
C16 C26 C1 132.4(2) . . ?
O2 B1 O1 108.13(17) . . ?
O2 B1 N2 107.09(18) . . ?
O1 B1 N2 115.66(19) . . ?
O2 B1 N1 115.32(18) . . ?
O1 B1 N1 106.14(17) . . ?
N2 B1 N1 104.78(17) . . ?
C19 C27 C38 119.4(2) . . ?
C19 C27 H13 120.3 . . ?
C38 C27 H13 120.3 . . ?
C39 C28 H27 109.5 . . ?
C39 C28 H28 109.5 . . ?
H27 C28 H28 109.5 . . ?
C39 C28 H29 109.5 . . ?
H27 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
C35 C29 C7 108.18(19) . . ?
C35 C29 H14 125.9 . . ?
C7 C29 H14 125.9 . . ?
C10 C30 C36 119.2(2) . . ?
C10 C30 C2 120.2(2) . . ?
C36 C30 C2 120.6(2) . . ?
C32 C31 C12 118.4(2) . . ?
C32 C31 C23 120.8(2) . . ?
C12 C31 C23 120.8(2) . . ?
C31 C32 C21 121.9(2) . . ?
C31 C32 H15 119.0 . . ?
C21 C32 H15 119.0 . . ?
C34 C33 C14 120.2(2) . . ?
C34 C33 H31 119.9 . . ?
C14 C33 H31 119.9 . . ?
O2 C34 C33 118.9(2) . . ?
O2 C34 C1 121.50(19) . . ?
C33 C34 C1 119.6(2) . . ?
C29 C35 C15 106.5(2) . . ?
C29 C35 H17 126.7 . . ?
C15 C35 H17 126.7 . . ?
C13 N4 C20 117.8(2) . . ?
C18 C36 C30 119.8(2) . . ?
C18 C36 H18 120.1 . . ?
C30 C36 H18 120.1 . . ?
C24 C37 C1 121.0(2) . . ?
C24 C37 H19 119.5 . . ?
C1 C37 H19 119.5 . . ?
C6 C38 C27 118.3(2) . . ?
C6 C38 H20 120.9 . . ?
C27 C38 H20 120.9 . . ?
C12 C39 C9 118.4(2) . . ?
C12 C39 C28 120.1(2) . . ?
C9 C39 C28 121.4(2) . . ?
O1 C40 C10 118.7(2) . . ?
O1 C40 C8 122.11(19) . . ?
C10 C40 C8 119.1(2) . . ?
Cl1 C41 Cl2 109.05(19) . . ?
Cl1 C41 Cl3 110.66(18) . . ?
Cl2 C41 Cl3 110.39(16) . . ?
Cl1 C41 H32 108.9 . . ?
Cl2 C41 H32 108.9 . . ?
Cl3 C41 H32 108.9 . . ?

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
C13 C2 C3 C22 0.3(4) . . . . ?
C30 C2 C3 C22 174.8(2) . . . . ?
N3 C4 C6 C38 1.7(4) . . . . ?
N3 C4 C6 C14 -178.8(2) . . . . ?
C15 N1 C7 C5 162.26(19) . . . . ?
B1 N1 C7 C5 -2.3(3) . . . . ?
C15 N1 C7 C29 -6.7(2) . . . . ?
B1 N1 C7 C29 -171.20(19) . . . . ?
C11 C5 C7 N1 1.5(3) . . . . ?
C9 C5 C7 N1 -178.06(19) . . . . ?
C11 C5 C7 C29 167.3(2) . . . . ?
C9 C5 C7 C29 -12.3(4) . . . . ?
C7 C5 C9 C39 -75.5(3) . . . . ?
C11 C5 C9 C39 104.9(3) . . . . ?
C7 C5 C9 C21 109.1(3) . . . . ?
C11 C5 C9 C21 -70.5(3) . . . . ?
C26 N2 C11 C5 160.4(2) . . . . ?
B1 N2 C11 C5 -6.0(3) . . . . ?
C26 N2 C11 C17 -6.0(3) . . . . ?
B1 N2 C11 C17 -172.4(2) . . . . ?
C7 C5 C11 N2 2.3(3) . . . . ?
C9 C5 C11 N2 -178.11(19) . . . . ?
C7 C5 C11 C17 165.0(2) . . . . ?
C9 C5 C11 C17 -15.4(4) . . . . ?
C3 C2 C13 N4 -1.6(4) . . . . ?
C30 C2 C13 N4 -176.1(3) . . . . ?
C38 C6 C14 C33 37.6(3) . . . . ?
C4 C6 C14 C33 -141.8(2) . . . . ?
C38 C6 C14 C24 -144.2(2) . . . . ?
C4 C6 C14 C24 36.3(3) . . . . ?
C7 N1 C15 C35 6.8(2) . . . . ?
B1 N1 C15 C35 172.41(19) . . . . ?
C7 N1 C15 C8 -159.51(19) . . . . ?
B1 N1 C15 C8 6.1(3) . . . . ?
C18 C8 C15 N1 -169.2(2) . . . . ?
C40 C8 C15 N1 20.0(3) . . . . ?
C18 C8 C15 C35 28.4(4) . . . . ?
C40 C8 C15 C35 -142.5(2) . . . . ?
C26 C16 C17 C11 -0.1(3) . . . . ?
N2 C11 C17 C16 3.7(3) . . . . ?
C5 C11 C17 C16 -160.7(2) . . . . ?
C40 C8 C18 C36 1.0(4) . . . . ?
C15 C8 C18 C36 -169.7(2) . . . . ?
C39 C9 C21 C32 -2.5(3) . . . . ?
C5 C9 C21 C32 172.9(2) . . . . ?
C39 C9 C21 C25 176.9(2) . . . . ?
C5 C9 C21 C25 -7.7(3) . . . . ?
C2 C3 C22 C20 1.9(4) . . . . ?
N4 C20 C22 C3 -3.1(4) . . . . ?
C33 C14 C24 C37 1.4(3) . . . . ?
C6 C14 C24 C37 -176.7(2) . . . . ?
C6 C4 N3 C19 -0.6(4) . . . . ?
C27 C19 N3 C4 -1.7(4) . . . . ?
C11 N2 C26 C16 5.9(3) . . . . ?
B1 N2 C26 C16 173.31(19) . . . . ?
C11 N2 C26 C1 -162.70(19) . . . . ?
B1 N2 C26 C1 4.7(3) . . . . ?
C17 C16 C26 N2 -3.6(3) . . . . ?
C17 C16 C26 C1 162.7(2) . . . . ?
C37 C1 C26 N2 -169.1(2) . . . . ?
C34 C1 C26 N2 17.4(3) . . . . ?
C37 C1 C26 C16 25.5(4) . . . . ?
C34 C1 C26 C16 -148.0(2) . . . . ?
C34 O2 B1 O1 -75.9(2) . . . . ?
C34 O2 B1 N2 49.3(2) . . . . ?
C34 O2 B1 N1 165.47(17) . . . . ?
C40 O1 B1 O2 -73.4(2) . . . . ?
C40 O1 B1 N2 166.54(17) . . . . ?
C40 O1 B1 N1 50.8(2) . . . . ?
C26 N2 B1 O2 -37.0(3) . . . . ?
C11 N2 B1 O2 127.8(2) . . . . ?
C26 N2 B1 O1 83.5(3) . . . . ?
C11 N2 B1 O1 -111.6(2) . . . . ?
C26 N2 B1 N1 -160.00(19) . . . . ?
C11 N2 B1 N1 4.9(3) . . . . ?
C15 N1 B1 O2 79.2(3) . . . . ?
C7 N1 B1 O2 -118.1(2) . . . . ?
C15 N1 B1 O1 -40.5(3) . . . . ?
C7 N1 B1 O1 122.2(2) . . . . ?
C15 N1 B1 N2 -163.36(19) . . . . ?
C7 N1 B1 N2 -0.7(3) . . . . ?
N3 C19 C27 C38 2.7(4) . . . . ?
N1 C7 C29 C35 4.0(2) . . . . ?
C5 C7 C29 C35 -163.2(2) . . . . ?
C40 C10 C30 C36 -0.4(4) . . . . ?
C40 C10 C30 C2 -178.4(2) . . . . ?
C13 C2 C30 C10 149.8(3) . . . . ?
C3 C2 C30 C10 -24.3(4) . . . . ?
C13 C2 C30 C36 -28.2(4) . . . . ?
C3 C2 C30 C36 157.7(2) . . . . ?
C39 C12 C31 C32 -2.6(4) . . . . ?
C39 C12 C31 C23 176.2(2) . . . . ?
C12 C31 C32 C21 1.5(4) . . . . ?
C23 C31 C32 C21 -177.3(2) . . . . ?
C9 C21 C32 C31 1.0(3) . . . . ?
C25 C21 C32 C31 -178.5(2) . . . . ?
C24 C14 C33 C34 -3.5(3) . . . . ?
C6 C14 C33 C34 174.7(2) . . . . ?
B1 O2 C34 C33 149.31(19) . . . . ?
B1 O2 C34 C1 -32.5(3) . . . . ?
C14 C33 C34 O2 -179.63(19) . . . . ?
C14 C33 C34 C1 2.2(3) . . . . ?
C37 C1 C34 O2 -177.07(19) . . . . ?
C26 C1 C34 O2 -3.3(3) . . . . ?
C37 C1 C34 C33 1.1(3) . . . . ?
C26 C1 C34 C33 174.83(19) . . . . ?
C7 C29 C35 C15 0.1(2) . . . . ?
N1 C15 C35 C29 -4.3(2) . . . . ?
C8 C15 C35 C29 159.2(2) . . . . ?
C2 C13 N4 C20 0.6(5) . . . . ?
C22 C20 N4 C13 1.8(5) . . . . ?
C8 C18 C36 C30 1.4(4) . . . . ?
C10 C30 C36 C18 -1.7(4) . . . . ?
C2 C30 C36 C18 176.3(2) . . . . ?
C14 C24 C37 C1 1.9(3) . . . . ?
C34 C1 C37 C24 -3.1(3) . . . . ?
C26 C1 C37 C24 -176.5(2) . . . . ?
C4 C6 C38 C27 -0.6(4) . . . . ?
C14 C6 C38 C27 180.0(2) . . . . ?
C19 C27 C38 C6 -1.5(4) . . . . ?
C31 C12 C39 C9 1.2(4) . . . . ?
C31 C12 C39 C28 -176.1(2) . . . . ?
C21 C9 C39 C12 1.4(3) . . . . ?
C5 C9 C39 C12 -173.9(2) . . . . ?
C21 C9 C39 C28 178.6(2) . . . . ?
C5 C9 C39 C28 3.3(3) . . . . ?
B1 O1 C40 C10 153.5(2) . . . . ?
B1 O1 C40 C8 -30.4(3) . . . . ?
C30 C10 C40 O1 179.0(2) . . . . ?
C30 C10 C40 C8 2.8(3) . . . . ?
C18 C8 C40 O1 -179.2(2) . . . . ?
C15 C8 C40 O1 -7.8(3) . . . . ?
C18 C8 C40 C10 -3.1(3) . . . . ?
C15 C8 C40 C10 168.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H13 N1 0.95 2.65 3.386(3) 134.9 2_666
C41 H32 N3 1.00 2.25 3.236(4) 168.1 1_655
C27 H13 N1 0.95 2.65 3.386(3) 134.9 2_666
C41 H32 N3 1.00 2.25 3.236(4) 168.1 1_655

_refine_diff_density_max         1.216
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.088




####################################################################### 
# 
# 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_cycbmono
_database_code_depnum_ccdc_archive 'CCDC 1486269'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.50 H46.50 B Cl4.50 N4 O6'
_chemical_formula_weight         1107.86

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'
Cl Cl 0.1484 0.1585 '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                   13.411(3)
_cell_length_b                   20.416(5)
_cell_length_c                   21.320(5)
_cell_angle_alpha                75.181(3)
_cell_angle_beta                 83.052(4)
_cell_angle_gamma                88.030(3)
_cell_volume                     5602(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5972
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      21.914

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.290
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
;    
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38088
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.995
_diffrn_reflns_theta_max         21.984
_diffrn_reflns_theta_full        21.984
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13569
_reflns_number_gt                6880
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1398P)²] 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         13569
_refine_ls_number_parameters     1236
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2635
_refine_ls_wR_factor_gt          0.2259
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_vrf_THETM01_cycbmono            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A low resolution data set was used for the refinement
due to the quality of the crystal.
;
_vrf_PLAT602_cycbmono            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE:  Solvent accessible voids of 425 cubic angstroms were found,
where solvent molecules were considered to be disordered.
;
# end Validation Reply Form


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
Cl7 Cl 0.27924(17) 0.60855(11) 0.64865(12) 0.0490(7) Uani 1 1 d . . . . .
Cl8 Cl 0.26495(17) 0.49158(11) 0.59856(14) 0.0593(8) Uani 1 1 d . . . . .
Cl9 Cl 0.08443(17) 0.55466(13) 0.64248(14) 0.0613(8) Uani 1 1 d . . . . .
Cl1 Cl 0.4682(2) 0.84011(15) 0.16569(14) 0.0797(9) Uani 1 1 d . . . . .
Cl2 Cl 0.5383(3) 0.95509(15) 0.20071(18) 0.1008(12) Uani 1 1 d . . . . .
Cl3 Cl 0.6761(2) 0.8741(2) 0.13801(17) 0.1155(13) Uani 1 1 d . . . . .
O4 O 0.6918(3) 0.7785(2) 0.2965(2) 0.0164(12) Uani 1 1 d . . . . .
O5 O 0.6222(3) 0.6266(2) 0.4824(2) 0.0179(12) Uani 1 1 d . . . . .
O6 O 0.6692(3) 0.6619(2) 0.3540(2) 0.0167(12) Uani 1 1 d . . . . .
O8 O 0.1386(3) 0.8200(2) 0.4679(2) 0.0229(13) Uani 1 1 d . . . . .
O9 O 0.6090(4) 0.7106(2) 0.5638(2) 0.0211(13) Uani 1 1 d . . . . .
H98 H 0.5967 0.7209 0.5248 0.032 Uiso 1 1 calc R U . . .
O10 O 0.1367(3) 0.6154(2) 0.4383(2) 0.0205(12) Uani 1 1 d . . . . .
O11 O 0.1185(3) 0.7001(2) 0.5129(2) 0.0216(12) Uani 1 1 d . . . . .
O12 O 0.6643(3) 0.8686(2) 0.3675(2) 0.0192(12) Uani 1 1 d . . . . .
O13 O 0.6544(4) 0.8367(2) 0.5005(3) 0.0252(7) Uani 1 1 d . . . . .
O14 O 0.1704(4) 0.6581(2) 0.3053(2) 0.0260(13) Uani 1 1 d . . . . .
H99 H 0.1361 0.6670 0.2737 0.039 Uiso 1 1 calc R U . . .
O15 O 0.2161(4) 0.7902(2) 0.2545(3) 0.0307(8) Uani 1 1 d . . . . .
H97 H 0.1612 0.7698 0.2593 0.046 Uiso 1 1 calc R U . . .
O16 O 0.1717(3) 0.8676(3) 0.3414(2) 0.0282(14) Uani 1 1 d . . . . .
N1 N 0.1987(4) 0.7730(3) 0.5722(3) 0.0214(16) Uani 1 1 d . . . . .
N2 N 0.5892(4) 0.7295(3) 0.6828(3) 0.0208(16) Uani 1 1 d . . . . .
H96 H 0.5863 0.7533 0.6424 0.025 Uiso 1 1 calc R U . . .
Cl4 Cl 0.9132(5) 0.9265(3) 0.1931(3) 0.215(3) Uani 1 1 d . . . . .
N3 N 0.0187(4) 0.7728(3) 0.5690(3) 0.0254(16) Uani 1 1 d . . . . .
N4 N 0.6217(4) 0.6924(3) 0.2452(3) 0.0217(16) Uani 1 1 d . . . . .
N5 N 0.6174(4) 0.8747(3) 0.6109(3) 0.0212(16) Uani 1 1 d . . . . .
N6 N 0.2161(4) 0.6309(3) 0.1895(3) 0.0218(16) Uani 1 1 d . . . . .
N7 N 0.8007(4) 0.6980(3) 0.2540(3) 0.0217(16) Uani 1 1 d . . . . .
Cl5 Cl 0.9327(4) 0.8697(3) 0.0893(4) 0.214(3) Uani 1 1 d . . . . .
C1 C 0.5697(5) 0.6609(4) 0.3782(4) 0.0201(3) Uani 1 1 d . . . . .
Cl6 Cl 0.8964(7) 1.0099(3) 0.0700(3) 0.266(4) Uani 1 1 d . . . . .
C2 C 0.5435(5) 0.6424(3) 0.4442(4) 0.0201(3) Uani 1 1 d . . . . .
N9 N 0.2279(4) 0.7802(3) 0.1323(3) 0.0307(17) Uani 1 1 d . . . . .
H95 H 0.2247 0.7543 0.1724 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5959(5) 0.7566(4) 0.7341(4) 0.0176(18) Uani 1 1 d . . . . .
C5 C 0.0399(5) 0.6423(4) 0.4495(4) 0.0211(8) Uani 1 1 d . . . . .
C6 C 0.2575(5) 0.8492(4) 0.3734(4) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.8723(5) 0.7722(4) 0.3073(4) 0.0191(19) Uani 1 1 d . . . . .
C8 C 0.2009(6) 0.8586(4) 0.2315(4) 0.0307(8) Uani 1 1 d . . . . .
C9 C 0.4433(5) 0.6405(3) 0.4710(4) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.4264 0.6275 0.5171 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1824(6) 0.8988(4) 0.2753(4) 0.0307(8) Uani 1 1 d . . . . .
C11 C 0.6305(5) 0.9546(4) 0.5014(4) 0.0252(7) Uani 1 1 d . . . . .
C12 C 0.7633(5) 0.8457(4) 0.3557(4) 0.0204(19) Uani 1 1 d . . . . .
C13 C 0.5235(6) 0.6802(3) 0.2681(4) 0.022(2) Uani 1 1 d . . . . .
C14 C 0.1471(5) 0.5661(4) 0.4020(4) 0.0215(8) Uani 1 1 d . . . . .
C15 C 0.6513(5) 0.9196(4) 0.3999(4) 0.0252(7) Uani 1 1 d . . . . .
C16 C 0.5952(5) 0.6427(4) 0.5897(4) 0.0191(19) Uani 1 1 d . . . . .
C17 C 0.5976(5) 0.5982(4) 0.5495(4) 0.0196(19) Uani 1 1 d . . . . .
C18 C 0.3674(5) 0.6578(3) 0.4297(3) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.2992 0.6575 0.4479 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7741(5) 0.7971(4) 0.3205(4) 0.023(2) Uani 1 1 d . . . . .
C20 C 0.6442(5) 0.9025(4) 0.4686(4) 0.0252(7) Uani 1 1 d . . . . .
C21 C 0.4925(5) 0.6756(4) 0.3371(4) 0.0201(3) Uani 1 1 d . . . . .
C22 C 0.5640(5) 0.5045(4) 0.6418(4) 0.026(2) Uani 1 1 d . U . . .
H27 H 0.5504 0.4576 0.6596 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0345(5) 0.6873(4) 0.4883(4) 0.0211(8) Uani 1 1 d . . . . .
C24 C -0.0612(5) 0.7148(4) 0.5038(4) 0.0211(8) Uani 1 1 d . . . . .
C25 C 0.1862(5) 0.5421(4) 0.2967(4) 0.0215(8) Uani 1 1 d . . . . .
C26 C 0.8825(5) 0.7264(4) 0.2653(4) 0.024(2) Uani 1 1 d . . . . .
C27 C 0.1674(5) 0.5895(4) 0.3338(4) 0.0215(8) Uani 1 1 d . . . . .
C28 C 0.5831(6) 0.8464(4) 0.7963(4) 0.023(2) Uani 1 1 d . . . . .
C29 C 0.2514(5) 0.6903(4) 0.0723(4) 0.025(2) Uani 1 1 d . . . . .
C30 C 0.5876(5) 0.6605(4) 0.7023(4) 0.0206(19) Uani 1 1 d . . . . .
C31 C 0.5820(5) 0.6172(4) 0.6581(4) 0.0203(19) Uani 1 1 d . . . . .
C32 C 0.7432(7) 0.6621(4) 0.1648(4) 0.032(2) Uani 1 1 d . . . . .
C33 C 0.4848(6) 0.8591(4) 0.8238(4) 0.029(2) Uani 1 1 d . . . . .
C34 C 0.2466(5) 0.6326(4) 0.1244(4) 0.025(2) Uani 1 1 d . . . . .
C35 C 0.5957(5) 0.6420(4) 0.7699(4) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.5980 0.5973 0.7972 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5819(5) 0.5300(4) 0.5752(4) 0.0208(19) Uani 1 1 d . . . . .
H29 H 0.5833 0.5005 0.5471 0.025 Uiso 1 1 calc R U . . .
C37 C 0.6429(5) 0.9854(3) 0.3656(4) 0.0252(7) Uani 1 1 d . . . . .
H30 H 0.6467 0.9960 0.3193 0.030 Uiso 1 1 calc R U . . .
C38 C 0.1827(6) 0.7786(4) 0.6360(4) 0.029(2) Uani 1 1 d . . . . .
C39 C 0.3194(5) 0.8052(3) 0.4778(4) 0.0209(19) Uani 1 1 d . . . . .
C40 C 0.2055(6) 0.8882(4) 0.1639(4) 0.0307(8) Uani 1 1 d . . . . .
C41 C 0.8227(6) 0.6738(4) 0.1978(4) 0.026(2) Uani 1 1 d . . . . .
C42 C 0.2370(6) 0.8227(3) 0.4407(4) 0.022(2) Uani 1 1 d . . . . .
C43 C 0.6651(6) 0.8511(4) 0.8295(4) 0.027(2) Uani 1 1 d . . . . .
C44 C 0.5965(5) 0.8276(4) 0.7319(4) 0.025(2) Uani 1 1 d . . . . .
C45 C -0.0422(5) 0.6251(4) 0.4234(4) 0.0211(8) Uani 1 1 d . . . . .
H1 H -0.0355 0.5945 0.3962 0.025 Uiso 1 1 calc R U . . .
C46 C 0.9638(5) 0.7141(4) 0.2194(4) 0.032(2) Uani 1 1 d . . . . .
H31 H 1.0321 0.7261 0.2177 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4343(6) 0.8369(4) 0.3782(4) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.5011 0.8408 0.3570 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3641(6) 0.6911(4) -0.0307(4) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.1445(5) 0.4991(3) 0.4326(4) 0.0215(8) Uani 1 1 d . . . . .
H3 H 0.1319 0.4845 0.4788 0.026 Uiso 1 1 calc R U . . .
C50 C 0.6091(6) 0.8806(4) 0.6761(4) 0.025(2) Uani 1 1 d . . . . .
C51 C -0.1363(5) 0.6546(3) 0.4386(3) 0.0211(8) Uani 1 1 d . . . . .
H4 H -0.1941 0.6431 0.4220 0.025 Uiso 1 1 calc R U . . .
C52 C 0.2149(5) 0.5651(4) 0.2251(4) 0.026(2) Uani 1 1 d . . . . .
C53 C 0.3541(5) 0.8558(4) 0.3415(4) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.3655 0.8729 0.2954 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5659(5) 0.5473(4) 0.6833(4) 0.029(2) Uani 1 1 d . . . . .
H32 H 0.5562 0.5289 0.7292 0.035 Uiso 1 1 calc R U . . .
C55 C 0.5995(5) 0.7023(4) 0.7888(4) 0.027(2) Uani 1 1 d . . . . .
H33 H 0.6039 0.7057 0.8320 0.033 Uiso 1 1 calc R U . . .
C56 C 0.1810(5) 0.4743(4) 0.3292(4) 0.0215(8) Uani 1 1 d . . . . .
H6 H 0.1923 0.4417 0.3042 0.026 Uiso 1 1 calc R U . . .
C57 C 0.9541(5) 0.7967(4) 0.3293(4) 0.024(2) Uani 1 1 d . . . . .
H34 H 1.0197 0.7798 0.3203 0.029 Uiso 1 1 calc R U . . .
C58 C 0.0035(5) 0.7845(4) 0.6304(4) 0.028(2) Uani 1 1 d . . . . .
C59 C -0.0677(5) 0.7527(4) 0.5534(4) 0.024(2) Uani 1 1 d . . . . .
C60 C 0.6232(5) 0.9375(4) 0.5732(4) 0.024(2) Uani 1 1 d . . . . .
C61 C 0.2778(6) 0.7878(4) 0.6542(4) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.2914 0.7899 0.6964 0.033 Uiso 1 1 calc R U . . .
C62 C 0.3904(5) 0.6748(3) 0.3645(3) 0.0201(3) Uani 1 1 d . . . . .
H35 H 0.3386 0.6862 0.3368 0.024 Uiso 1 1 calc R U . . .
C63 C -0.1447(5) 0.6989(4) 0.4765(3) 0.0211(8) Uani 1 1 d . . . . .
H8 H -0.2078 0.7196 0.4847 0.025 Uiso 1 1 calc R U . . .
C64 C 0.1896(6) 0.6550(4) -0.0208(4) 0.032(2) Uani 1 1 d . . . . .
C65 C 0.0842(6) 0.7859(4) 0.6653(4) 0.035(2) Uani 1 1 d . . . . .
C66 C 0.2944(6) 0.7868(4) 0.5482(4) 0.026(2) Uani 1 1 d . . . . .
C67 C 0.9398(5) 0.8451(4) 0.3640(4) 0.028(2) Uani 1 1 d . . . . .
H36 H 0.9957 0.8618 0.3785 0.033 Uiso 1 1 calc R U . . .
C68 C 0.4173(6) 0.8129(4) 0.4446(5) 0.027(2) Uani 1 1 d . . . . .
H9 H 0.4730 0.8011 0.4689 0.032 Uiso 1 1 calc R U . . .
C69 C 0.6224(6) 0.9862(4) 0.6121(4) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.6279 1.0339 0.5959 0.042 Uiso 1 1 calc R U . . .
C70 C 0.6436(6) 0.6720(4) 0.1880(4) 0.028(2) Uani 1 1 d . . . . .
C71 C -0.1012(6) 0.7776(4) 0.6500(4) 0.032(2) Uani 1 1 d . . . . .
H10 H -0.1351 0.7850 0.6894 0.039 Uiso 1 1 calc R U . . .
C72 C 0.8446(5) 0.8697(4) 0.3779(4) 0.027(2) Uani 1 1 d . . . . .
H38 H 0.8349 0.9026 0.4025 0.032 Uiso 1 1 calc R U . . .
C73 C 0.2690(6) 0.6774(4) 0.0055(4) 0.030(2) Uani 1 1 d . . . . .
C74 C 0.6501(6) 0.8716(4) 0.8864(4) 0.033(2) Uani 1 1 d . . . . .
H39 H 0.7065 0.8746 0.9086 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3774(6) 0.6821(4) -0.0948(4) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.4411 0.6912 -0.1200 0.047 Uiso 1 1 calc R U . . .
C76 C 0.5516(6) 0.6521(4) 0.1721(4) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.5429 0.6370 0.1345 0.041 Uiso 1 1 calc R U . . .
C77 C 0.3467(6) 0.7932(4) 0.6006(4) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.4168 0.7999 0.5985 0.035 Uiso 1 1 calc R U . . .
C78 C 0.4754(6) 0.8812(4) 0.8807(4) 0.029(2) Uani 1 1 d . . . . .
H41 H 0.4102 0.8920 0.8982 0.035 Uiso 1 1 calc R U . . .
C79 C -0.1458(6) 0.7586(4) 0.6027(4) 0.029(2) Uani 1 1 d . . . . .
H13 H -0.2153 0.7508 0.6031 0.035 Uiso 1 1 calc R U . . .
C80 C 0.3954(6) 0.8532(4) 0.7895(4) 0.032(2) Uani 1 1 d . . . . .
H49 H 0.3339 0.8616 0.8162 0.048 Uiso 1 1 calc R U . . .
H50 H 0.3934 0.8075 0.7829 0.048 Uiso 1 1 calc R U . . .
H51 H 0.4008 0.8866 0.7471 0.048 Uiso 1 1 calc R U . . .
C81 C 0.2212(6) 0.8478(4) 0.1163(4) 0.033(2) Uani 1 1 d . . . . .
C82 C 0.4778(6) 0.6581(4) 0.2203(4) 0.032(2) Uani 1 1 d . U . . .
H42 H 0.4084 0.6493 0.2216 0.039 Uiso 1 1 calc R U . . .
C83 C 0.6125(6) 0.9514(4) 0.6757(4) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.6086 0.9698 0.7126 0.037 Uiso 1 1 calc R U . . .
C84 C 0.1605(5) 0.4519(4) 0.3953(4) 0.0215(8) Uani 1 1 d . . . . .
H14 H 0.1572 0.4047 0.4157 0.026 Uiso 1 1 calc R U . . .
C85 C 0.5554(7) 0.8883(4) 0.9129(4) 0.032(2) Uani 1 1 d . . . . .
C86 C 0.2410(5) 0.7569(4) 0.0754(4) 0.026(2) Uani 1 1 d . . . . .
C87 C 0.1677(5) 0.9666(4) 0.2531(4) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.1539 0.9937 0.2835 0.037 Uiso 1 1 calc R U . . .
C88 C 0.2459(6) 0.5217(4) 0.1838(4) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.2528 0.4738 0.1961 0.042 Uiso 1 1 calc R U . . .
C89 C 0.2064(6) 0.6465(4) -0.0835(4) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.1529 0.6307 -0.1011 0.045 Uiso 1 1 calc R U . . .
C90 C 0.7703(6) 0.8338(4) 0.8023(4) 0.040(2) Uani 1 1 d . . . . .
H52 H 0.8187 0.8397 0.8314 0.060 Uiso 1 1 calc R U . . .
H53 H 0.7879 0.8639 0.7587 0.060 Uiso 1 1 calc R U . . .
H54 H 0.7719 0.7867 0.7993 0.060 Uiso 1 1 calc R U . . .
C91 C 0.6240(5) 1.0206(4) 0.4652(4) 0.0252(7) Uani 1 1 d . . . . .
H44 H 0.6161 1.0557 0.4872 0.030 Uiso 1 1 calc R U . . .
C92 C 0.9259(6) 0.6825(4) 0.1791(4) 0.031(2) Uani 1 1 d . . . . .
H45 H 0.9631 0.6685 0.1439 0.038 Uiso 1 1 calc R U . . .
C93 C 0.0331(6) 0.7375(5) 0.7840(5) 0.036(2) Uani 1 1 d . . . . .
C94 C 0.2985(7) 0.6601(4) -0.1219(4) 0.037(2) Uani 1 1 d . . . . .
C95 C 0.0644(6) 0.7938(5) 0.7348(4) 0.033(2) Uani 1 1 d . . . . .
C96 C 0.7696(6) 0.6370(5) 0.1048(4) 0.040(2) Uani 1 1 d . . . . .
C97 C 0.2413(6) 0.8152(4) 0.0217(4) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.2469 0.8149 -0.0231 0.040 Uiso 1 1 calc R U . . .
C127 C 0.2094(6) 0.5686(4) 0.6049(4) 0.032(2) Uani 1 1 d . . . . .
H89 H 0.2081 0.5987 0.5599 0.038 Uiso 1 1 calc R U . . .
C98 C 0.4526(6) 0.7130(4) -0.0047(4) 0.038(2) Uani 1 1 d . . . . .
H55 H 0.4411 0.7590 0.0006 0.057 Uiso 1 1 calc R U . . .
H56 H 0.5131 0.7123 -0.0353 0.057 Uiso 1 1 calc R U . . .
H57 H 0.4616 0.6820 0.0377 0.057 Uiso 1 1 calc R U . . .
B2 B 0.1187(6) 0.7675(4) 0.5284(5) 0.023(2) Uani 1 1 d . . . . .
B3 B 0.6958(6) 0.7087(4) 0.2888(4) 0.0215(8) Uani 1 1 d . . . . .
C99 C 0.2322(6) 0.8711(5) 0.0454(4) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.2329 0.9169 0.0203 0.051 Uiso 1 1 calc R U . . .
C100 C 0.2641(6) 0.5650(5) 0.1212(5) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.2851 0.5510 0.0825 0.053 Uiso 1 1 calc R U . . .
C101 C 0.1924(5) 0.9569(4) 0.1438(4) 0.0307(8) Uani 1 1 d . . . . .
H21 H 0.1971 0.9777 0.0982 0.037 Uiso 1 1 calc R U . . .
C102 C 0.1727(5) 0.9969(4) 0.1865(4) 0.0307(8) Uani 1 1 d . . . . .
H22 H 0.1627 1.0443 0.1710 0.037 Uiso 1 1 calc R U . . .
C103 C 0.0737(6) 0.8584(5) 0.7459(5) 0.044(3) Uani 1 1 d . . . . .
C104 C 0.6288(5) 1.0375(4) 0.3978(4) 0.0252(7) Uani 1 1 d . . . . .
H46 H 0.6226 1.0833 0.3738 0.030 Uiso 1 1 calc R U . . .
C105 C 0.0113(6) 0.7461(5) 0.8471(5) 0.047(3) Uani 1 1 d . . . . .
H23 H -0.0113 0.7080 0.8814 0.056 Uiso 1 1 calc R U . . .
C106 C 0.0523(6) 0.8628(5) 0.8103(5) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.0593 0.9055 0.8194 0.054 Uiso 1 1 calc R U . . .
C107 C 0.0210(6) 0.8078(6) 0.8620(5) 0.045(3) Uani 1 1 d . . . . .
C108 C 0.0230(6) 0.6673(4) 0.7714(4) 0.043(2) Uani 1 1 d . . . . .
H58 H -0.0395 0.6654 0.7524 0.064 Uiso 1 1 calc R U . . .
H59 H 0.0218 0.6324 0.8128 0.064 Uiso 1 1 calc R U . . .
H60 H 0.0803 0.6592 0.7411 0.064 Uiso 1 1 calc R U . . .
C109 C 0.3138(7) 0.6503(5) -0.1905(4) 0.052(3) Uani 1 1 d . . . . .
H100 H 0.3829 0.6623 -0.2099 0.078 Uiso 1 1 calc R U . . .
H101 H 0.3016 0.6028 -0.1889 0.078 Uiso 1 1 calc R U . . .
H102 H 0.2669 0.6794 -0.2171 0.078 Uiso 1 1 calc R U . . .
C110 C 0.7577(7) 0.6806(6) 0.0439(5) 0.054(3) Uani 1 1 d . . . . .
C111 C 0.5370(8) 0.9145(5) 0.9729(4) 0.056(3) Uani 1 1 d . . . . .
H103 H 0.6009 0.9167 0.9903 0.085 Uiso 1 1 calc R U . . .
H104 H 0.5072 0.9599 0.9618 0.085 Uiso 1 1 calc R U . . .
H105 H 0.4910 0.8840 1.0060 0.085 Uiso 1 1 calc R U . . .
C112 C 0.0884(6) 0.6413(5) 0.0187(4) 0.052(3) Uani 1 1 d . . . . .
H67 H 0.0407 0.6295 -0.0080 0.077 Uiso 1 1 calc R U . . .
H68 H 0.0647 0.6818 0.0327 0.077 Uiso 1 1 calc R U . . .
H69 H 0.0940 0.6035 0.0572 0.077 Uiso 1 1 calc R U . . .
C113 C 0.8069(7) 0.5703(5) 0.1094(5) 0.055(3) Uani 1 1 d . . . . .
C114 C -0.0077(7) 0.8161(5) 0.9318(4) 0.061(3) Uani 1 1 d . . . . .
H70 H -0.0561 0.7810 0.9558 0.091 Uiso 1 1 calc R U . . .
H71 H -0.0379 0.8609 0.9297 0.091 Uiso 1 1 calc R U . . .
H72 H 0.0527 0.8117 0.9544 0.091 Uiso 1 1 calc R U . . .
C116 C 0.7851(8) 0.6561(7) -0.0122(5) 0.072(4) Uani 1 1 d . . . . .
H47 H 0.7780 0.6851 -0.0540 0.087 Uiso 1 1 calc R U . . .
C117 C 0.7193(8) 0.7525(6) 0.0373(4) 0.074(4) Uani 1 1 d . . . . .
H73 H 0.6487 0.7515 0.0560 0.110 Uiso 1 1 calc R U . . .
H74 H 0.7251 0.7769 -0.0090 0.110 Uiso 1 1 calc R U . . .
H75 H 0.7592 0.7756 0.0607 0.110 Uiso 1 1 calc R U . . .
C118 C 0.1052(8) 0.9205(5) 0.6936(5) 0.066(3) Uani 1 1 d . . . . .
H76 H 0.1039 0.9595 0.7126 0.098 Uiso 1 1 calc R U . . .
H77 H 0.0589 0.9287 0.6602 0.098 Uiso 1 1 calc R U . . .
H78 H 0.1734 0.9142 0.6736 0.098 Uiso 1 1 calc R U . . .
C121 C 0.5685(7) 0.8737(5) 0.1921(5) 0.060(3) Uani 1 1 d . . . . .
H90 H 0.5809 0.8443 0.2358 0.073 Uiso 1 1 calc R U . . .
C122 C 0.8331(8) 0.5504(7) 0.0507(8) 0.086(4) Uani 1 1 d . . . . .
H48 H 0.8597 0.5062 0.0534 0.104 Uiso 1 1 calc R U . . .
C123 C 0.8226(10) 0.5903(8) -0.0077(7) 0.080(4) Uani 1 1 d . . . . .
C124 C 0.8185(8) 0.5216(5) 0.1754(6) 0.077(4) Uani 1 1 d . . . . .
H79 H 0.8705 0.5383 0.1958 0.116 Uiso 1 1 calc R U . . .
H80 H 0.8378 0.4767 0.1692 0.116 Uiso 1 1 calc R U . . .
H81 H 0.7546 0.5183 0.2036 0.116 Uiso 1 1 calc R U . . .
C125 C 0.8587(11) 0.5658(8) -0.0689(6) 0.148(7) Uani 1 1 d . . . . .
H82 H 0.9277 0.5810 -0.0848 0.222 Uiso 1 1 calc R U . . .
H83 H 0.8149 0.5845 -0.1028 0.222 Uiso 1 1 calc R U . . .
H84 H 0.8564 0.5162 -0.0581 0.222 Uiso 1 1 calc R U . . .
C126 C 0.9481(14) 0.9428(10) 0.1109(8) 0.192(10) Uani 1 1 d . . . . .
H91 H 1.0219 0.9517 0.1041 0.231 Uiso 1 1 calc R U . . .
H92 H 0.628(10) 0.819(7) 0.551(7) 0.19(6) Uiso 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
Cl7 C127 1.751(7) . ?
Cl8 C127 1.746(8) . ?
Cl9 C127 1.768(8) . ?
Cl1 C121 1.744(10) . ?
Cl2 C121 1.746(10) . ?
Cl3 C121 1.734(9) . ?
O4 C19 1.374(8) . ?
O4 B3 1.473(10) . ?
O5 C2 1.391(8) . ?
O5 C17 1.401(9) . ?
O6 C1 1.370(8) . ?
O6 B3 1.482(10) . ?
O8 C42 1.372(9) . ?
O8 B2 1.454(10) . ?
O9 C16 1.364(8) . ?
O9 H98 0.8400 . ?
O10 C5 1.411(8) . ?
O10 C14 1.410(8) . ?
O11 C23 1.357(8) . ?
O11 B2 1.495(10) . ?
O12 C15 1.384(8) . ?
O12 C12 1.408(8) . ?
O13 C20 1.352(8) . ?
O13 H92 1.06(14) . ?
O14 C27 1.377(8) . ?
O14 H99 0.8400 . ?
O15 C8 1.374(8) . ?
O15 H97 0.8400 . ?
O16 C10 1.382(9) . ?
O16 C6 1.400(8) . ?
N1 C66 1.334(9) . ?
N1 C38 1.383(9) . ?
N1 B2 1.531(10) . ?
N2 C4 1.360(8) . ?
N2 C30 1.362(8) . ?
N2 H96 0.8800 . ?
Cl4 C126 1.707(19) . ?
N3 C59 1.348(8) . ?
N3 C58 1.381(9) . ?
N3 B2 1.522(11) . ?
N4 C13 1.357(9) . ?
N4 C70 1.383(9) . ?
N4 B3 1.539(10) . ?
N5 C60 1.327(8) . ?
N5 C50 1.416(9) . ?
N6 C52 1.363(9) . ?
N6 C34 1.392(9) . ?
N7 C26 1.333(8) . ?
N7 C41 1.405(9) . ?
N7 B3 1.546(10) . ?
Cl5 C126 1.70(2) . ?
C1 C2 1.366(10) . ?
C1 C21 1.411(9) . ?
Cl6 C126 1.609(18) . ?
C2 C9 1.393(9) . ?
N9 C81 1.337(9) . ?
N9 C86 1.402(10) . ?
N9 H95 0.8800 . ?
C4 C55 1.393(10) . ?
C4 C44 1.438(10) . ?
C5 C23 1.379(10) . ?
C5 C45 1.385(9) . ?
C6 C53 1.382(10) . ?
C6 C42 1.395(10) . ?
C7 C57 1.400(9) . ?
C7 C19 1.418(10) . ?
C7 C26 1.443(10) . ?
C8 C10 1.389(11) . ?
C8 C40 1.408(11) . ?
C9 C18 1.404(9) . ?
C9 H25 0.9500 . ?
C10 C87 1.359(10) . ?
C11 C91 1.377(9) . ?
C11 C20 1.409(10) . ?
C11 C60 1.474(10) . ?
C12 C19 1.383(10) . ?
C12 C72 1.390(9) . ?
C13 C82 1.422(10) . ?
C13 C21 1.459(10) . ?
C14 C49 1.356(9) . ?
C14 C27 1.405(10) . ?
C15 C37 1.362(9) . ?
C15 C20 1.409(10) . ?
C16 C17 1.397(10) . ?
C16 C31 1.409(10) . ?
C17 C36 1.374(9) . ?
C18 C62 1.343(9) . ?
C18 H26 0.9500 . ?
C21 C62 1.421(10) . ?
C22 C36 1.375(10) . ?
C22 C54 1.397(10) . ?
C22 H27 0.9500 . ?
C23 C24 1.420(10) . ?
C24 C63 1.407(9) . ?
C24 C59 1.453(10) . ?
C25 C56 1.380(9) . ?
C25 C27 1.398(10) . ?
C25 C52 1.484(11) . ?
C26 C46 1.434(10) . ?
C28 C43 1.396(10) . ?
C28 C33 1.420(10) . ?
C28 C44 1.507(10) . ?
C29 C86 1.380(10) . ?
C29 C34 1.394(10) . ?
C29 C73 1.503(11) . ?
C30 C35 1.410(10) . ?
C30 C31 1.458(10) . ?
C31 C54 1.405(10) . ?
C32 C70 1.394(11) . ?
C32 C41 1.405(10) . ?
C32 C96 1.497(11) . ?
C33 C78 1.388(10) . ?
C33 C80 1.501(10) . ?
C34 C100 1.409(11) . ?
C35 C55 1.393(10) . ?
C35 H28 0.9500 . ?
C36 H29 0.9500 . ?
C37 C104 1.402(10) . ?
C37 H30 0.9500 . ?
C38 C61 1.410(10) . ?
C38 C65 1.412(11) . ?
C39 C68 1.408(10) . ?
C39 C42 1.419(10) . ?
C39 C66 1.450(11) . ?
C40 C101 1.369(10) . ?
C40 C81 1.456(11) . ?
C41 C92 1.397(10) . ?
C43 C74 1.373(10) . ?
C43 C90 1.524(11) . ?
C44 C50 1.385(10) . ?
C45 C51 1.419(10) . ?
C45 H1 0.9500 . ?
C46 C92 1.353(10) . ?
C46 H31 0.9500 . ?
C47 C68 1.367(10) . ?
C47 C53 1.392(10) . ?
C47 H2 0.9500 . ?
C48 C73 1.405(11) . ?
C48 C75 1.415(11) . ?
C48 C98 1.497(10) . ?
C49 C84 1.394(10) . ?
C49 H3 0.9500 . ?
C50 C83 1.445(10) . ?
C51 C63 1.352(9) . ?
C51 H4 0.9500 . ?
C52 C88 1.421(10) . ?
C53 H5 0.9500 . ?
C54 H32 0.9500 . ?
C55 H33 0.9500 . ?
C56 C84 1.363(10) . ?
C56 H6 0.9500 . ?
C57 C67 1.373(10) . ?
C57 H34 0.9500 . ?
C58 C65 1.391(10) . ?
C58 C71 1.417(10) . ?
C59 C79 1.418(10) . ?
C60 C69 1.446(10) . ?
C61 C77 1.364(10) . ?
C61 H7 0.9500 . ?
C62 H35 0.9500 . ?
C63 H8 0.9500 . ?
C64 C89 1.382(11) . ?
C64 C73 1.402(10) . ?
C64 C112 1.503(11) . ?
C65 C95 1.522(11) . ?
C66 C77 1.423(10) . ?
C67 C72 1.382(10) . ?
C67 H36 0.9500 . ?
C68 H9 0.9500 . ?
C69 C83 1.352(10) . ?
C69 H37 0.9500 . ?
C70 C76 1.416(10) . ?
C71 C79 1.374(10) . ?
C71 H10 0.9500 . ?
C72 H38 0.9500 . ?
C74 C85 1.394(11) . ?
C74 H39 0.9500 . ?
C75 C94 1.402(11) . ?
C75 H11 0.9500 . ?
C76 C82 1.364(11) . ?
C76 H40 0.9500 . ?
C77 H12 0.9500 . ?
C78 C85 1.372(10) . ?
C78 H41 0.9500 . ?
C79 H13 0.9500 . ?
C80 H49 0.9800 . ?
C80 H50 0.9800 . ?
C80 H51 0.9800 . ?
C81 C99 1.456(11) . ?
C82 H42 0.9500 . ?
C83 H43 0.9500 . ?
C84 H14 0.9500 . ?
C85 C111 1.500(11) . ?
C86 C97 1.425(10) . ?
C87 C102 1.391(10) . ?
C87 H15 0.9500 . ?
C88 C100 1.398(11) . ?
C88 H16 0.9500 . ?
C89 C94 1.391(11) . ?
C89 H17 0.9500 . ?
C90 H52 0.9800 . ?
C90 H53 0.9800 . ?
C90 H54 0.9800 . ?
C91 C104 1.384(10) . ?
C91 H44 0.9500 . ?
C92 H45 0.9500 . ?
C93 C95 1.380(11) . ?
C93 C105 1.397(11) . ?
C93 C108 1.538(11) . ?
C94 C109 1.515(11) . ?
C95 C103 1.411(12) . ?
C96 C110 1.398(12) . ?
C96 C113 1.418(12) . ?
C97 C99 1.358(11) . ?
C97 H18 0.9500 . ?
C127 H89 1.0000 . ?
C98 H55 0.9800 . ?
C98 H56 0.9800 . ?
C98 H57 0.9800 . ?
C99 H19 0.9500 . ?
C100 H20 0.9500 . ?
C101 C102 1.369(10) . ?
C101 H21 0.9500 . ?
C102 H22 0.9500 . ?
C103 C106 1.394(12) . ?
C103 C118 1.493(12) . ?
C104 H46 0.9500 . ?
C105 C107 1.390(12) . ?
C105 H23 0.9500 . ?
C106 C107 1.392(12) . ?
C106 H24 0.9500 . ?
C107 C114 1.541(12) . ?
C108 H58 0.9800 . ?
C108 H59 0.9800 . ?
C108 H60 0.9800 . ?
C109 H100 0.9800 . ?
C109 H101 0.9800 . ?
C109 H102 0.9800 . ?
C110 C116 1.415(14) . ?
C110 C117 1.516(14) . ?
C111 H103 0.9800 . ?
C111 H104 0.9800 . ?
C111 H105 0.9800 . ?
C112 H67 0.9800 . ?
C112 H68 0.9800 . ?
C112 H69 0.9800 . ?
C113 C122 1.412(14) . ?
C113 C124 1.524(14) . ?
C114 H70 0.9800 . ?
C114 H71 0.9800 . ?
C114 H72 0.9800 . ?
C116 C123 1.404(16) . ?
C116 H47 0.9500 . ?
C117 H73 0.9800 . ?
C117 H74 0.9800 . ?
C117 H75 0.9800 . ?
C118 H76 0.9800 . ?
C118 H77 0.9800 . ?
C118 H78 0.9800 . ?
C121 H90 1.0000 . ?
C122 C123 1.323(16) . ?
C122 H48 0.9500 . ?
C123 C125 1.532(15) . ?
C124 H79 0.9800 . ?
C124 H80 0.9800 . ?
C124 H81 0.9800 . ?
C125 H82 0.9800 . ?
C125 H83 0.9800 . ?
C125 H84 0.9800 . ?
C126 H91 1.0000 . ?

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
C19 O4 B3 114.5(5) . . ?
C2 O5 C17 117.5(5) . . ?
C1 O6 B3 115.5(5) . . ?
C42 O8 B2 113.8(6) . . ?
C16 O9 H98 109.5 . . ?
C5 O10 C14 117.4(5) . . ?
C23 O11 B2 114.5(5) . . ?
C15 O12 C12 116.7(5) . . ?
C20 O13 H92 121(8) . . ?
C27 O14 H99 109.5 . . ?
C8 O15 H97 109.5 . . ?
C10 O16 C6 119.4(6) . . ?
C66 N1 C38 110.0(6) . . ?
C66 N1 B2 121.8(7) . . ?
C38 N1 B2 127.0(6) . . ?
C4 N2 C30 111.1(6) . . ?
C4 N2 H96 124.5 . . ?
C30 N2 H96 124.5 . . ?
C59 N3 C58 110.0(6) . . ?
C59 N3 B2 121.4(7) . . ?
C58 N3 B2 127.4(6) . . ?
C13 N4 C70 109.4(6) . . ?
C13 N4 B3 120.8(6) . . ?
C70 N4 B3 128.0(6) . . ?
C60 N5 C50 106.1(6) . . ?
C52 N6 C34 108.4(6) . . ?
C26 N7 C41 109.4(6) . . ?
C26 N7 B3 121.6(7) . . ?
C41 N7 B3 127.3(6) . . ?
C2 C1 O6 119.2(6) . . ?
C2 C1 C21 118.5(7) . . ?
O6 C1 C21 122.3(7) . . ?
C1 C2 O5 116.3(6) . . ?
C1 C2 C9 121.3(7) . . ?
O5 C2 C9 122.5(6) . . ?
C81 N9 C86 109.7(7) . . ?
C81 N9 H95 125.2 . . ?
C86 N9 H95 125.2 . . ?
N2 C4 C55 106.4(6) . . ?
N2 C4 C44 126.2(7) . . ?
C55 C4 C44 127.4(7) . . ?
C23 C5 C45 123.3(7) . . ?
C23 C5 O10 114.1(6) . . ?
C45 C5 O10 122.6(7) . . ?
C53 C6 C42 122.6(7) . . ?
C53 C6 O16 123.4(7) . . ?
C42 C6 O16 114.0(7) . . ?
C57 C7 C19 120.3(7) . . ?
C57 C7 C26 123.3(7) . . ?
C19 C7 C26 116.1(6) . . ?
O15 C8 C10 119.7(7) . . ?
O15 C8 C40 120.3(7) . . ?
C10 C8 C40 120.0(7) . . ?
C2 C9 C18 119.6(7) . . ?
C2 C9 H25 120.2 . . ?
C18 C9 H25 120.2 . . ?
C87 C10 O16 121.2(8) . . ?
C87 C10 C8 120.2(8) . . ?
O16 C10 C8 118.4(7) . . ?
C91 C11 C20 118.9(7) . . ?
C91 C11 C60 121.4(7) . . ?
C20 C11 C60 119.7(7) . . ?
C19 C12 C72 122.2(7) . . ?
C19 C12 O12 115.1(6) . . ?
C72 C12 O12 122.8(7) . . ?
N4 C13 C82 107.5(7) . . ?
N4 C13 C21 118.1(6) . . ?
C82 C13 C21 132.4(7) . . ?
C49 C14 C27 121.9(7) . . ?
C49 C14 O10 120.8(7) . . ?
C27 C14 O10 117.2(6) . . ?
C37 C15 O12 120.2(7) . . ?
C37 C15 C20 120.5(7) . . ?
O12 C15 C20 119.2(6) . . ?
O9 C16 C17 121.0(7) . . ?
O9 C16 C31 119.1(7) . . ?
C17 C16 C31 119.9(7) . . ?
C36 C17 C16 121.2(7) . . ?
C36 C17 O5 122.5(7) . . ?
C16 C17 O5 116.2(6) . . ?
C62 C18 C9 120.6(7) . . ?
C62 C18 H26 119.7 . . ?
C9 C18 H26 119.7 . . ?
O4 C19 C12 119.4(7) . . ?
O4 C19 C7 123.1(7) . . ?
C12 C19 C7 117.4(6) . . ?
O13 C20 C11 122.5(7) . . ?
O13 C20 C15 118.4(7) . . ?
C11 C20 C15 119.0(7) . . ?
C1 C21 C62 120.2(7) . . ?
C1 C21 C13 115.7(6) . . ?
C62 C21 C13 123.4(6) . . ?
C36 C22 C54 120.2(7) . . ?
C36 C22 H27 119.9 . . ?
C54 C22 H27 119.9 . . ?
O11 C23 C5 119.2(6) . . ?
O11 C23 C24 123.1(7) . . ?
C5 C23 C24 117.5(6) . . ?
C63 C24 C23 119.7(7) . . ?
C63 C24 C59 123.8(7) . . ?
C23 C24 C59 116.1(6) . . ?
C56 C25 C27 117.9(7) . . ?
C56 C25 C52 122.0(7) . . ?
C27 C25 C52 120.1(7) . . ?
N7 C26 C46 107.3(7) . . ?
N7 C26 C7 119.4(7) . . ?
C46 C26 C7 131.8(7) . . ?
O14 C27 C25 121.6(7) . . ?
O14 C27 C14 119.6(7) . . ?
C25 C27 C14 118.8(7) . . ?
C43 C28 C33 119.5(7) . . ?
C43 C28 C44 121.4(7) . . ?
C33 C28 C44 119.1(7) . . ?
C86 C29 C34 127.4(8) . . ?
C86 C29 C73 117.1(7) . . ?
C34 C29 C73 115.4(7) . . ?
N2 C30 C35 107.1(7) . . ?
N2 C30 C31 123.7(7) . . ?
C35 C30 C31 129.1(7) . . ?
C54 C31 C16 117.8(7) . . ?
C54 C31 C30 120.0(7) . . ?
C16 C31 C30 122.1(7) . . ?
C70 C32 C41 121.2(7) . . ?
C70 C32 C96 121.4(7) . . ?
C41 C32 C96 117.4(8) . . ?
C78 C33 C28 117.8(7) . . ?
C78 C33 C80 121.7(7) . . ?
C28 C33 C80 120.4(7) . . ?
N6 C34 C29 125.6(7) . . ?
N6 C34 C100 106.9(7) . . ?
C29 C34 C100 127.3(8) . . ?
C55 C35 C30 106.4(7) . . ?
C55 C35 H28 126.8 . . ?
C30 C35 H28 126.8 . . ?
C17 C36 C22 119.8(7) . . ?
C17 C36 H29 120.1 . . ?
C22 C36 H29 120.1 . . ?
C15 C37 C104 120.9(7) . . ?
C15 C37 H30 119.6 . . ?
C104 C37 H30 119.6 . . ?
N1 C38 C61 106.5(7) . . ?
N1 C38 C65 120.2(7) . . ?
C61 C38 C65 132.1(8) . . ?
C68 C39 C42 118.4(8) . . ?
C68 C39 C66 125.5(7) . . ?
C42 C39 C66 115.8(7) . . ?
C101 C40 C8 117.8(8) . . ?
C101 C40 C81 120.3(8) . . ?
C8 C40 C81 121.9(7) . . ?
C92 C41 N7 106.6(6) . . ?
C92 C41 C32 132.5(8) . . ?
N7 C41 C32 119.0(7) . . ?
O8 C42 C6 118.0(6) . . ?
O8 C42 C39 123.6(7) . . ?
C6 C42 C39 118.2(7) . . ?
C74 C43 C28 119.5(7) . . ?
C74 C43 C90 120.5(7) . . ?
C28 C43 C90 120.0(7) . . ?
C50 C44 C4 126.3(7) . . ?
C50 C44 C28 116.6(6) . . ?
C4 C44 C28 117.1(7) . . ?
C5 C45 C51 117.8(7) . . ?
C5 C45 H1 121.1 . . ?
C51 C45 H1 121.1 . . ?
C92 C46 C26 107.9(7) . . ?
C92 C46 H31 126.1 . . ?
C26 C46 H31 126.1 . . ?
C68 C47 C53 120.3(7) . . ?
C68 C47 H2 119.8 . . ?
C53 C47 H2 119.8 . . ?
C73 C48 C75 118.0(7) . . ?
C73 C48 C98 123.8(8) . . ?
C75 C48 C98 118.2(8) . . ?
C14 C49 C84 119.2(7) . . ?
C14 C49 H3 120.4 . . ?
C84 C49 H3 120.4 . . ?
C44 C50 N5 126.0(6) . . ?
C44 C50 C83 124.9(8) . . ?
N5 C50 C83 109.1(7) . . ?
C63 C51 C45 120.7(6) . . ?
C63 C51 H4 119.7 . . ?
C45 C51 H4 119.7 . . ?
N6 C52 C88 110.2(7) . . ?
N6 C52 C25 125.0(7) . . ?
C88 C52 C25 124.8(8) . . ?
C6 C53 C47 118.7(8) . . ?
C6 C53 H5 120.6 . . ?
C47 C53 H5 120.6 . . ?
C22 C54 C31 121.0(7) . . ?
C22 C54 H32 119.5 . . ?
C31 C54 H32 119.5 . . ?
C4 C55 C35 109.0(7) . . ?
C4 C55 H33 125.5 . . ?
C35 C55 H33 125.5 . . ?
C84 C56 C25 123.0(7) . . ?
C84 C56 H6 118.5 . . ?
C25 C56 H6 118.5 . . ?
C67 C57 C7 120.1(7) . . ?
C67 C57 H34 119.9 . . ?
C7 C57 H34 119.9 . . ?
N3 C58 C65 120.6(7) . . ?
N3 C58 C71 105.9(6) . . ?
C65 C58 C71 131.8(8) . . ?
N3 C59 C79 108.3(7) . . ?
N3 C59 C24 118.0(7) . . ?
C79 C59 C24 131.4(7) . . ?
N5 C60 C69 110.9(7) . . ?
N5 C60 C11 123.9(6) . . ?
C69 C60 C11 125.1(7) . . ?
C77 C61 C38 107.8(7) . . ?
C77 C61 H7 126.1 . . ?
C38 C61 H7 126.1 . . ?
C18 C62 C21 119.8(7) . . ?
C18 C62 H35 120.1 . . ?
C21 C62 H35 120.1 . . ?
C51 C63 C24 120.9(7) . . ?
C51 C63 H8 119.6 . . ?
C24 C63 H8 119.6 . . ?
C89 C64 C73 118.6(8) . . ?
C89 C64 C112 121.3(7) . . ?
C73 C64 C112 120.1(8) . . ?
C58 C65 C38 119.2(8) . . ?
C58 C65 C95 119.4(8) . . ?
C38 C65 C95 121.4(7) . . ?
N1 C66 C77 107.5(7) . . ?
N1 C66 C39 118.2(6) . . ?
C77 C66 C39 132.9(7) . . ?
C57 C67 C72 120.5(7) . . ?
C57 C67 H36 119.7 . . ?
C72 C67 H36 119.7 . . ?
C47 C68 C39 121.8(7) . . ?
C47 C68 H9 119.1 . . ?
C39 C68 H9 119.1 . . ?
C83 C69 C60 107.7(7) . . ?
C83 C69 H37 126.2 . . ?
C60 C69 H37 126.2 . . ?
N4 C70 C32 119.8(6) . . ?
N4 C70 C76 106.8(7) . . ?
C32 C70 C76 131.9(8) . . ?
C79 C71 C58 108.9(7) . . ?
C79 C71 H10 125.6 . . ?
C58 C71 H10 125.6 . . ?
C67 C72 C12 119.4(7) . . ?
C67 C72 H38 120.3 . . ?
C12 C72 H38 120.3 . . ?
C64 C73 C48 121.2(8) . . ?
C64 C73 C29 119.7(7) . . ?
C48 C73 C29 119.0(7) . . ?
C43 C74 C85 122.5(7) . . ?
C43 C74 H39 118.8 . . ?
C85 C74 H39 118.8 . . ?
C94 C75 C48 121.4(8) . . ?
C94 C75 H11 119.3 . . ?
C48 C75 H11 119.3 . . ?
C82 C76 C70 108.1(7) . . ?
C82 C76 H40 125.9 . . ?
C70 C76 H40 125.9 . . ?
C61 C77 C66 107.6(7) . . ?
C61 C77 H12 126.2 . . ?
C66 C77 H12 126.2 . . ?
C85 C78 C33 123.4(8) . . ?
C85 C78 H41 118.3 . . ?
C33 C78 H41 118.3 . . ?
C71 C79 C59 106.5(7) . . ?
C71 C79 H13 126.7 . . ?
C59 C79 H13 126.7 . . ?
C33 C80 H49 109.5 . . ?
C33 C80 H50 109.5 . . ?
H49 C80 H50 109.5 . . ?
C33 C80 H51 109.5 . . ?
H49 C80 H51 109.5 . . ?
H50 C80 H51 109.5 . . ?
N9 C81 C99 107.9(8) . . ?
N9 C81 C40 123.8(8) . . ?
C99 C81 C40 128.2(8) . . ?
C76 C82 C13 107.7(7) . . ?
C76 C82 H42 126.2 . . ?
C13 C82 H42 126.2 . . ?
C69 C83 C50 106.1(7) . . ?
C69 C83 H43 126.9 . . ?
C50 C83 H43 126.9 . . ?
C56 C84 C49 119.2(7) . . ?
C56 C84 H14 120.4 . . ?
C49 C84 H14 120.4 . . ?
C78 C85 C74 117.1(7) . . ?
C78 C85 C111 119.0(8) . . ?
C74 C85 C111 123.9(8) . . ?
C29 C86 N9 126.5(7) . . ?
C29 C86 C97 126.8(8) . . ?
N9 C86 C97 106.7(7) . . ?
C10 C87 C102 120.7(8) . . ?
C10 C87 H15 119.7 . . ?
C102 C87 H15 119.7 . . ?
C100 C88 C52 104.9(8) . . ?
C100 C88 H16 127.6 . . ?
C52 C88 H16 127.6 . . ?
C64 C89 C94 122.7(7) . . ?
C64 C89 H17 118.6 . . ?
C94 C89 H17 118.6 . . ?
C43 C90 H52 109.5 . . ?
C43 C90 H53 109.5 . . ?
H52 C90 H53 109.5 . . ?
C43 C90 H54 109.5 . . ?
H52 C90 H54 109.5 . . ?
H53 C90 H54 109.5 . . ?
C11 C91 C104 122.3(7) . . ?
C11 C91 H44 118.9 . . ?
C104 C91 H44 118.9 . . ?
C46 C92 C41 108.5(7) . . ?
C46 C92 H45 125.8 . . ?
C41 C92 H45 125.8 . . ?
C95 C93 C105 117.5(8) . . ?
C95 C93 C108 122.5(8) . . ?
C105 C93 C108 120.0(9) . . ?
C89 C94 C75 118.0(8) . . ?
C89 C94 C109 121.1(7) . . ?
C75 C94 C109 121.0(8) . . ?
C93 C95 C103 122.8(8) . . ?
C93 C95 C65 118.1(7) . . ?
C103 C95 C65 119.0(9) . . ?
C110 C96 C113 120.4(9) . . ?
C110 C96 C32 118.8(9) . . ?
C113 C96 C32 120.7(8) . . ?
C99 C97 C86 108.4(8) . . ?
C99 C97 H18 125.8 . . ?
C86 C97 H18 125.8 . . ?
Cl8 C127 Cl7 110.6(4) . . ?
Cl8 C127 Cl9 109.6(4) . . ?
Cl7 C127 Cl9 111.0(4) . . ?
Cl8 C127 H89 108.5 . . ?
Cl7 C127 H89 108.5 . . ?
Cl9 C127 H89 108.5 . . ?
C48 C98 H55 109.5 . . ?
C48 C98 H56 109.5 . . ?
H55 C98 H56 109.5 . . ?
C48 C98 H57 109.5 . . ?
H55 C98 H57 109.5 . . ?
H56 C98 H57 109.5 . . ?
O8 B2 O11 109.1(7) . . ?
O8 B2 N3 115.9(6) . . ?
O11 B2 N3 106.0(6) . . ?
O8 B2 N1 107.7(6) . . ?
O11 B2 N1 113.2(6) . . ?
N3 B2 N1 105.1(7) . . ?
O4 B3 O6 108.2(6) . . ?
O4 B3 N4 115.9(6) . . ?
O6 B3 N4 105.3(6) . . ?
O4 B3 N7 107.5(6) . . ?
O6 B3 N7 115.7(6) . . ?
N4 B3 N7 104.6(6) . . ?
C97 C99 C81 107.2(8) . . ?
C97 C99 H19 126.4 . . ?
C81 C99 H19 126.4 . . ?
C88 C100 C34 109.6(8) . . ?
C88 C100 H20 125.2 . . ?
C34 C100 H20 125.2 . . ?
C102 C101 C40 122.7(8) . . ?
C102 C101 H21 118.6 . . ?
C40 C101 H21 118.6 . . ?
C101 C102 C87 118.6(7) . . ?
C101 C102 H22 120.7 . . ?
C87 C102 H22 120.7 . . ?
C106 C103 C95 116.4(9) . . ?
C106 C103 C118 119.4(9) . . ?
C95 C103 C118 124.1(9) . . ?
C91 C104 C37 118.4(7) . . ?
C91 C104 H46 120.8 . . ?
C37 C104 H46 120.8 . . ?
C107 C105 C93 123.0(9) . . ?
C107 C105 H23 118.5 . . ?
C93 C105 H23 118.5 . . ?
C107 C106 C103 123.3(9) . . ?
C107 C106 H24 118.3 . . ?
C103 C106 H24 118.3 . . ?
C105 C107 C106 116.9(9) . . ?
C105 C107 C114 121.6(10) . . ?
C106 C107 C114 121.4(9) . . ?
C93 C108 H58 109.5 . . ?
C93 C108 H59 109.5 . . ?
H58 C108 H59 109.5 . . ?
C93 C108 H60 109.5 . . ?
H58 C108 H60 109.5 . . ?
H59 C108 H60 109.5 . . ?
C94 C109 H100 109.5 . . ?
C94 C109 H101 109.5 . . ?
H100 C109 H101 109.5 . . ?
C94 C109 H102 109.5 . . ?
H100 C109 H102 109.5 . . ?
H101 C109 H102 109.5 . . ?
C96 C110 C116 117.7(11) . . ?
C96 C110 C117 121.7(9) . . ?
C116 C110 C117 120.6(10) . . ?
C85 C111 H103 109.5 . . ?
C85 C111 H104 109.5 . . ?
H103 C111 H104 109.5 . . ?
C85 C111 H105 109.5 . . ?
H103 C111 H105 109.5 . . ?
H104 C111 H105 109.5 . . ?
C64 C112 H67 109.5 . . ?
C64 C112 H68 109.5 . . ?
H67 C112 H68 109.5 . . ?
C64 C112 H69 109.5 . . ?
H67 C112 H69 109.5 . . ?
H68 C112 H69 109.5 . . ?
C122 C113 C96 117.9(11) . . ?
C122 C113 C124 121.0(11) . . ?
C96 C113 C124 121.1(9) . . ?
C107 C114 H70 109.5 . . ?
C107 C114 H71 109.5 . . ?
H70 C114 H71 109.5 . . ?
C107 C114 H72 109.5 . . ?
H70 C114 H72 109.5 . . ?
H71 C114 H72 109.5 . . ?
C123 C116 C110 121.9(11) . . ?
C123 C116 H47 119.1 . . ?
C110 C116 H47 119.1 . . ?
C110 C117 H73 109.5 . . ?
C110 C117 H74 109.5 . . ?
H73 C117 H74 109.5 . . ?
C110 C117 H75 109.5 . . ?
H73 C117 H75 109.5 . . ?
H74 C117 H75 109.5 . . ?
C103 C118 H76 109.5 . . ?
C103 C118 H77 109.5 . . ?
H76 C118 H77 109.5 . . ?
C103 C118 H78 109.5 . . ?
H76 C118 H78 109.5 . . ?
H77 C118 H78 109.5 . . ?
Cl3 C121 Cl1 110.1(6) . . ?
Cl3 C121 Cl2 111.3(6) . . ?
Cl1 C121 Cl2 109.9(5) . . ?
Cl3 C121 H90 108.5 . . ?
Cl1 C121 H90 108.5 . . ?
Cl2 C121 H90 108.5 . . ?
C123 C122 C113 123.4(13) . . ?
C123 C122 H48 118.3 . . ?
C113 C122 H48 118.3 . . ?
C122 C123 C116 118.7(12) . . ?
C122 C123 C125 119.7(15) . . ?
C116 C123 C125 121.5(14) . . ?
C113 C124 H79 109.5 . . ?
C113 C124 H80 109.5 . . ?
H79 C124 H80 109.5 . . ?
C113 C124 H81 109.5 . . ?
H79 C124 H81 109.5 . . ?
H80 C124 H81 109.5 . . ?
C123 C125 H82 109.5 . . ?
C123 C125 H83 109.5 . . ?
H82 C125 H83 109.5 . . ?
C123 C125 H84 109.5 . . ?
H82 C125 H84 109.5 . . ?
H83 C125 H84 109.5 . . ?
Cl6 C126 Cl5 117.1(10) . . ?
Cl6 C126 Cl4 113.3(15) . . ?
Cl5 C126 Cl4 106.7(10) . . ?
Cl6 C126 H91 106.3 . . ?
Cl5 C126 H91 106.3 . . ?
Cl4 C126 H91 106.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 O6 C1 C2 -154.1(7) . . . . ?
B3 O6 C1 C21 28.5(9) . . . . ?
O6 C1 C2 O5 0.8(9) . . . . ?
C21 C1 C2 O5 178.4(6) . . . . ?
O6 C1 C2 C9 -179.9(6) . . . . ?
C21 C1 C2 C9 -2.4(10) . . . . ?
C17 O5 C2 C1 -170.9(6) . . . . ?
C17 O5 C2 C9 9.8(9) . . . . ?
C30 N2 C4 C55 0.5(7) . . . . ?
C30 N2 C4 C44 -178.1(6) . . . . ?
C14 O10 C5 C23 176.6(6) . . . . ?
C14 O10 C5 C45 -3.8(9) . . . . ?
C10 O16 C6 C53 -5.2(10) . . . . ?
C10 O16 C6 C42 175.5(6) . . . . ?
C1 C2 C9 C18 0.0(10) . . . . ?
O5 C2 C9 C18 179.2(6) . . . . ?
C6 O16 C10 C87 -103.2(8) . . . . ?
C6 O16 C10 C8 81.8(8) . . . . ?
O15 C8 C10 C87 179.7(6) . . . . ?
C40 C8 C10 C87 0.6(11) . . . . ?
O15 C8 C10 O16 -5.2(10) . . . . ?
C40 C8 C10 O16 175.7(6) . . . . ?
C15 O12 C12 C19 -177.0(6) . . . . ?
C15 O12 C12 C72 3.4(10) . . . . ?
C70 N4 C13 C82 -6.6(8) . . . . ?
B3 N4 C13 C82 -172.4(6) . . . . ?
C70 N4 C13 C21 159.3(6) . . . . ?
B3 N4 C13 C21 -6.6(10) . . . . ?
C5 O10 C14 C49 -95.3(7) . . . . ?
C5 O10 C14 C27 89.2(7) . . . . ?
C12 O12 C15 C37 98.1(8) . . . . ?
C12 O12 C15 C20 -83.6(8) . . . . ?
O9 C16 C17 C36 -178.7(6) . . . . ?
C31 C16 C17 C36 3.6(10) . . . . ?
O9 C16 C17 O5 4.6(9) . . . . ?
C31 C16 C17 O5 -173.1(6) . . . . ?
C2 O5 C17 C36 84.6(8) . . . . ?
C2 O5 C17 C16 -98.8(7) . . . . ?
C2 C9 C18 C62 1.4(10) . . . . ?
B3 O4 C19 C12 -152.1(7) . . . . ?
B3 O4 C19 C7 32.4(9) . . . . ?
C72 C12 C19 O4 -176.1(6) . . . . ?
O12 C12 C19 O4 4.4(10) . . . . ?
C72 C12 C19 C7 -0.4(11) . . . . ?
O12 C12 C19 C7 -179.9(6) . . . . ?
C57 C7 C19 O4 175.5(6) . . . . ?
C26 C7 C19 O4 1.2(10) . . . . ?
C57 C7 C19 C12 0.0(11) . . . . ?
C26 C7 C19 C12 -174.4(7) . . . . ?
C91 C11 C20 O13 177.9(6) . . . . ?
C60 C11 C20 O13 -2.2(11) . . . . ?
C91 C11 C20 C15 0.3(10) . . . . ?
C60 C11 C20 C15 -179.8(7) . . . . ?
C37 C15 C20 O13 -179.1(6) . . . . ?
O12 C15 C20 O13 2.6(10) . . . . ?
C37 C15 C20 C11 -1.4(11) . . . . ?
O12 C15 C20 C11 -179.7(6) . . . . ?
C2 C1 C21 C62 3.4(10) . . . . ?
O6 C1 C21 C62 -179.1(6) . . . . ?
C2 C1 C21 C13 -166.9(6) . . . . ?
O6 C1 C21 C13 10.5(9) . . . . ?
N4 C13 C21 C1 -21.3(9) . . . . ?
C82 C13 C21 C1 140.3(8) . . . . ?
N4 C13 C21 C62 168.8(6) . . . . ?
C82 C13 C21 C62 -29.6(12) . . . . ?
B2 O11 C23 C5 154.8(7) . . . . ?
B2 O11 C23 C24 -29.2(9) . . . . ?
C45 C5 C23 O11 178.7(6) . . . . ?
O10 C5 C23 O11 -1.7(9) . . . . ?
C45 C5 C23 C24 2.5(11) . . . . ?
O10 C5 C23 C24 -177.8(6) . . . . ?
O11 C23 C24 C63 -179.8(6) . . . . ?
C5 C23 C24 C63 -3.8(10) . . . . ?
O11 C23 C24 C59 -6.1(10) . . . . ?
C5 C23 C24 C59 169.9(7) . . . . ?
C41 N7 C26 C46 -6.3(8) . . . . ?
B3 N7 C26 C46 -172.4(6) . . . . ?
C41 N7 C26 C7 161.4(6) . . . . ?
B3 N7 C26 C7 -4.7(10) . . . . ?
C57 C7 C26 N7 170.6(7) . . . . ?
C19 C7 C26 N7 -15.3(10) . . . . ?
C57 C7 C26 C46 -25.4(13) . . . . ?
C19 C7 C26 C46 148.8(8) . . . . ?
C56 C25 C27 O14 -179.6(6) . . . . ?
C52 C25 C27 O14 2.9(10) . . . . ?
C56 C25 C27 C14 1.7(9) . . . . ?
C52 C25 C27 C14 -175.8(6) . . . . ?
C49 C14 C27 O14 -179.2(6) . . . . ?
O10 C14 C27 O14 -3.8(9) . . . . ?
C49 C14 C27 C25 -0.5(10) . . . . ?
O10 C14 C27 C25 174.9(6) . . . . ?
C4 N2 C30 C35 -1.2(7) . . . . ?
C4 N2 C30 C31 -179.3(6) . . . . ?
O9 C16 C31 C54 178.7(6) . . . . ?
C17 C16 C31 C54 -3.5(10) . . . . ?
O9 C16 C31 C30 -3.2(10) . . . . ?
C17 C16 C31 C30 174.5(6) . . . . ?
N2 C30 C31 C54 -170.7(6) . . . . ?
C35 C30 C31 C54 11.6(11) . . . . ?
N2 C30 C31 C16 11.3(10) . . . . ?
C35 C30 C31 C16 -166.4(7) . . . . ?
C43 C28 C33 C78 5.1(10) . . . . ?
C44 C28 C33 C78 -175.3(7) . . . . ?
C43 C28 C33 C80 -179.0(7) . . . . ?
C44 C28 C33 C80 0.6(10) . . . . ?
C52 N6 C34 C29 175.8(6) . . . . ?
C52 N6 C34 C100 0.1(8) . . . . ?
C86 C29 C34 N6 9.9(12) . . . . ?
C73 C29 C34 N6 -169.6(7) . . . . ?
C86 C29 C34 C100 -175.2(7) . . . . ?
C73 C29 C34 C100 5.3(11) . . . . ?
N2 C30 C35 C55 1.3(8) . . . . ?
C31 C30 C35 C55 179.4(7) . . . . ?
C16 C17 C36 C22 -0.4(10) . . . . ?
O5 C17 C36 C22 176.0(6) . . . . ?
C54 C22 C36 C17 -2.6(11) . . . . ?
O12 C15 C37 C104 179.3(6) . . . . ?
C20 C15 C37 C104 1.1(11) . . . . ?
C66 N1 C38 C61 -8.0(8) . . . . ?
B2 N1 C38 C61 -175.3(6) . . . . ?
C66 N1 C38 C65 161.5(7) . . . . ?
B2 N1 C38 C65 -5.8(11) . . . . ?
O15 C8 C40 C101 -178.3(6) . . . . ?
C10 C8 C40 C101 0.7(11) . . . . ?
O15 C8 C40 C81 3.1(11) . . . . ?
C10 C8 C40 C81 -177.8(7) . . . . ?
C26 N7 C41 C92 6.1(8) . . . . ?
B3 N7 C41 C92 171.3(7) . . . . ?
C26 N7 C41 C32 -159.8(7) . . . . ?
B3 N7 C41 C32 5.3(11) . . . . ?
C70 C32 C41 C92 -163.6(8) . . . . ?
C96 C32 C41 C92 17.7(13) . . . . ?
C70 C32 C41 N7 -2.0(11) . . . . ?
C96 C32 C41 N7 179.4(7) . . . . ?
B2 O8 C42 C6 154.1(6) . . . . ?
B2 O8 C42 C39 -31.2(9) . . . . ?
C53 C6 C42 O8 178.2(6) . . . . ?
O16 C6 C42 O8 -2.4(9) . . . . ?
C53 C6 C42 C39 3.2(10) . . . . ?
O16 C6 C42 C39 -177.4(6) . . . . ?
C68 C39 C42 O8 -177.2(6) . . . . ?
C66 C39 C42 O8 -2.9(10) . . . . ?
C68 C39 C42 C6 -2.5(10) . . . . ?
C66 C39 C42 C6 171.8(6) . . . . ?
C33 C28 C43 C74 -3.6(11) . . . . ?
C44 C28 C43 C74 176.8(7) . . . . ?
C33 C28 C43 C90 176.6(7) . . . . ?
C44 C28 C43 C90 -3.0(11) . . . . ?
N2 C4 C44 C50 -12.8(11) . . . . ?
C55 C4 C44 C50 168.8(7) . . . . ?
N2 C4 C44 C28 167.8(6) . . . . ?
C55 C4 C44 C28 -10.5(10) . . . . ?
C43 C28 C44 C50 -91.3(9) . . . . ?
C33 C28 C44 C50 89.1(8) . . . . ?
C43 C28 C44 C4 88.1(8) . . . . ?
C33 C28 C44 C4 -91.5(8) . . . . ?
C23 C5 C45 C51 -1.2(11) . . . . ?
O10 C5 C45 C51 179.2(6) . . . . ?
N7 C26 C46 C92 4.0(9) . . . . ?
C7 C26 C46 C92 -161.4(8) . . . . ?
C27 C14 C49 C84 -1.3(10) . . . . ?
O10 C14 C49 C84 -176.5(6) . . . . ?
C4 C44 C50 N5 4.3(12) . . . . ?
C28 C44 C50 N5 -176.4(7) . . . . ?
C4 C44 C50 C83 -177.9(7) . . . . ?
C28 C44 C50 C83 1.4(11) . . . . ?
C60 N5 C50 C44 176.8(7) . . . . ?
C60 N5 C50 C83 -1.3(8) . . . . ?
C5 C45 C51 C63 1.1(10) . . . . ?
C34 N6 C52 C88 0.6(8) . . . . ?
C34 N6 C52 C25 -179.9(6) . . . . ?
C56 C25 C52 N6 176.2(6) . . . . ?
C27 C25 C52 N6 -6.4(10) . . . . ?
C56 C25 C52 C88 -4.4(11) . . . . ?
C27 C25 C52 C88 173.0(7) . . . . ?
C42 C6 C53 C47 -1.7(10) . . . . ?
O16 C6 C53 C47 179.0(6) . . . . ?
C68 C47 C53 C6 -0.6(10) . . . . ?
C36 C22 C54 C31 2.5(11) . . . . ?
C16 C31 C54 C22 0.6(10) . . . . ?
C30 C31 C54 C22 -177.5(6) . . . . ?
N2 C4 C55 C35 0.4(8) . . . . ?
C44 C4 C55 C35 179.0(7) . . . . ?
C30 C35 C55 C4 -1.1(8) . . . . ?
C27 C25 C56 C84 -1.3(10) . . . . ?
C52 C25 C56 C84 176.2(6) . . . . ?
C19 C7 C57 C67 -0.1(11) . . . . ?
C26 C7 C57 C67 173.8(7) . . . . ?
C59 N3 C58 C65 160.8(7) . . . . ?
B2 N3 C58 C65 -6.7(12) . . . . ?
C59 N3 C58 C71 -6.3(8) . . . . ?
B2 N3 C58 C71 -173.8(7) . . . . ?
C58 N3 C59 C79 6.8(8) . . . . ?
B2 N3 C59 C79 175.2(7) . . . . ?
C58 N3 C59 C24 -157.7(7) . . . . ?
B2 N3 C59 C24 10.7(10) . . . . ?
C63 C24 C59 N3 -170.9(7) . . . . ?
C23 C24 C59 N3 15.7(10) . . . . ?
C63 C24 C59 C79 28.9(13) . . . . ?
C23 C24 C59 C79 -144.6(8) . . . . ?
C50 N5 C60 C69 2.0(8) . . . . ?
C50 N5 C60 C11 -178.6(7) . . . . ?
C91 C11 C60 N5 172.0(6) . . . . ?
C20 C11 C60 N5 -8.0(11) . . . . ?
C91 C11 C60 C69 -8.6(11) . . . . ?
C20 C11 C60 C69 171.4(7) . . . . ?
N1 C38 C61 C77 4.9(8) . . . . ?
C65 C38 C61 C77 -162.8(8) . . . . ?
C9 C18 C62 C21 -0.4(10) . . . . ?
C1 C21 C62 C18 -2.1(10) . . . . ?
C13 C21 C62 C18 167.5(7) . . . . ?
C45 C51 C63 C24 -2.5(11) . . . . ?
C23 C24 C63 C51 3.9(11) . . . . ?
C59 C24 C63 C51 -169.3(7) . . . . ?
N3 C58 C65 C38 3.0(11) . . . . ?
C71 C58 C65 C38 166.3(8) . . . . ?
N3 C58 C65 C95 -175.5(7) . . . . ?
C71 C58 C65 C95 -12.3(13) . . . . ?
N1 C38 C65 C58 2.8(11) . . . . ?
C61 C38 C65 C58 169.1(8) . . . . ?
N1 C38 C65 C95 -178.6(7) . . . . ?
C61 C38 C65 C95 -12.3(13) . . . . ?
C38 N1 C66 C77 7.8(8) . . . . ?
B2 N1 C66 C77 175.8(6) . . . . ?
C38 N1 C66 C39 -160.4(6) . . . . ?
B2 N1 C66 C39 7.7(10) . . . . ?
C68 C39 C66 N1 -171.5(6) . . . . ?
C42 C39 C66 N1 14.7(10) . . . . ?
C68 C39 C66 C77 24.0(13) . . . . ?
C42 C39 C66 C77 -149.8(8) . . . . ?
C7 C57 C67 C72 0.6(11) . . . . ?
C53 C47 C68 C39 1.2(11) . . . . ?
C42 C39 C68 C47 0.4(10) . . . . ?
C66 C39 C68 C47 -173.3(7) . . . . ?
N5 C60 C69 C83 -2.0(9) . . . . ?
C11 C60 C69 C83 178.6(7) . . . . ?
C13 N4 C70 C32 -162.5(7) . . . . ?
B3 N4 C70 C32 2.0(11) . . . . ?
C13 N4 C70 C76 5.5(8) . . . . ?
B3 N4 C70 C76 170.1(7) . . . . ?
C41 C32 C70 N4 -1.4(11) . . . . ?
C96 C32 C70 N4 177.2(7) . . . . ?
C41 C32 C70 C76 -166.0(8) . . . . ?
C96 C32 C70 C76 12.6(14) . . . . ?
N3 C58 C71 C79 3.3(9) . . . . ?
C65 C58 C71 C79 -161.7(8) . . . . ?
C57 C67 C72 C12 -1.0(11) . . . . ?
C19 C12 C72 C67 0.9(11) . . . . ?
O12 C12 C72 C67 -179.6(6) . . . . ?
C89 C64 C73 C48 0.0(12) . . . . ?
C112 C64 C73 C48 -179.6(8) . . . . ?
C89 C64 C73 C29 177.1(7) . . . . ?
C112 C64 C73 C29 -2.4(11) . . . . ?
C75 C48 C73 C64 0.6(12) . . . . ?
C98 C48 C73 C64 -178.0(7) . . . . ?
C75 C48 C73 C29 -176.6(7) . . . . ?
C98 C48 C73 C29 4.8(12) . . . . ?
C86 C29 C73 C64 -102.5(9) . . . . ?
C34 C29 C73 C64 77.0(9) . . . . ?
C86 C29 C73 C48 74.7(9) . . . . ?
C34 C29 C73 C48 -105.7(8) . . . . ?
C28 C43 C74 C85 -0.1(12) . . . . ?
C90 C43 C74 C85 179.7(7) . . . . ?
C73 C48 C75 C94 -0.2(12) . . . . ?
C98 C48 C75 C94 178.5(7) . . . . ?
N4 C70 C76 C82 -2.2(9) . . . . ?
C32 C70 C76 C82 163.8(9) . . . . ?
C38 C61 C77 C66 -0.4(8) . . . . ?
N1 C66 C77 C61 -4.5(8) . . . . ?
C39 C66 C77 C61 161.2(8) . . . . ?
C28 C33 C78 C85 -3.1(11) . . . . ?
C80 C33 C78 C85 -179.0(7) . . . . ?
C58 C71 C79 C59 0.6(9) . . . . ?
N3 C59 C79 C71 -4.5(9) . . . . ?
C24 C59 C79 C71 157.2(8) . . . . ?
C86 N9 C81 C99 -1.1(8) . . . . ?
C86 N9 C81 C40 178.8(7) . . . . ?
C101 C40 C81 N9 -175.4(7) . . . . ?
C8 C40 C81 N9 3.2(11) . . . . ?
C101 C40 C81 C99 4.5(12) . . . . ?
C8 C40 C81 C99 -176.9(8) . . . . ?
C70 C76 C82 C13 -1.7(9) . . . . ?
N4 C13 C82 C76 5.1(8) . . . . ?
C21 C13 C82 C76 -157.9(8) . . . . ?
C60 C69 C83 C50 1.1(9) . . . . ?
C44 C50 C83 C69 -178.1(7) . . . . ?
N5 C50 C83 C69 0.0(8) . . . . ?
C25 C56 C84 C49 -0.4(10) . . . . ?
C14 C49 C84 C56 1.7(10) . . . . ?
C33 C78 C85 C74 -0.5(11) . . . . ?
C33 C78 C85 C111 178.2(7) . . . . ?
C43 C74 C85 C78 2.1(12) . . . . ?
C43 C74 C85 C111 -176.5(7) . . . . ?
C34 C29 C86 N9 3.1(12) . . . . ?
C73 C29 C86 N9 -177.5(7) . . . . ?
C34 C29 C86 C97 -176.8(7) . . . . ?
C73 C29 C86 C97 2.6(11) . . . . ?
C81 N9 C86 C29 179.7(7) . . . . ?
C81 N9 C86 C97 -0.5(8) . . . . ?
O16 C10 C87 C102 -176.1(7) . . . . ?
C8 C10 C87 C102 -1.1(11) . . . . ?
N6 C52 C88 C100 -1.0(8) . . . . ?
C25 C52 C88 C100 179.5(7) . . . . ?
C73 C64 C89 C94 -0.9(12) . . . . ?
C112 C64 C89 C94 178.7(8) . . . . ?
C20 C11 C91 C104 1.2(11) . . . . ?
C60 C11 C91 C104 -178.7(7) . . . . ?
C26 C46 C92 C41 -0.2(9) . . . . ?
N7 C41 C92 C46 -3.5(9) . . . . ?
C32 C41 C92 C46 159.8(8) . . . . ?
C64 C89 C94 C75 1.3(13) . . . . ?
C64 C89 C94 C109 -179.8(8) . . . . ?
C48 C75 C94 C89 -0.7(12) . . . . ?
C48 C75 C94 C109 -179.6(8) . . . . ?
C105 C93 C95 C103 -0.8(11) . . . . ?
C108 C93 C95 C103 179.9(7) . . . . ?
C105 C93 C95 C65 -177.4(7) . . . . ?
C108 C93 C95 C65 3.3(11) . . . . ?
C58 C65 C95 C93 78.0(10) . . . . ?
C38 C65 C95 C93 -100.6(9) . . . . ?
C58 C65 C95 C103 -98.7(9) . . . . ?
C38 C65 C95 C103 82.7(10) . . . . ?
C70 C32 C96 C110 72.2(10) . . . . ?
C41 C32 C96 C110 -109.2(9) . . . . ?
C70 C32 C96 C113 -108.4(9) . . . . ?
C41 C32 C96 C113 70.2(10) . . . . ?
C29 C86 C97 C99 -178.2(7) . . . . ?
N9 C86 C97 C99 2.0(8) . . . . ?
C42 O8 B2 O11 -74.8(7) . . . . ?
C42 O8 B2 N3 165.7(6) . . . . ?
C42 O8 B2 N1 48.4(8) . . . . ?
C23 O11 B2 O8 -75.7(7) . . . . ?
C23 O11 B2 N3 49.8(8) . . . . ?
C23 O11 B2 N1 164.4(6) . . . . ?
C59 N3 B2 O8 78.7(9) . . . . ?
C58 N3 B2 O8 -115.0(8) . . . . ?
C59 N3 B2 O11 -42.4(9) . . . . ?
C58 N3 B2 O11 123.9(7) . . . . ?
C59 N3 B2 N1 -162.5(6) . . . . ?
C58 N3 B2 N1 3.8(10) . . . . ?
C66 N1 B2 O8 -39.3(9) . . . . ?
C38 N1 B2 O8 126.7(8) . . . . ?
C66 N1 B2 O11 81.4(9) . . . . ?
C38 N1 B2 O11 -112.7(8) . . . . ?
C66 N1 B2 N3 -163.4(6) . . . . ?
C38 N1 B2 N3 2.5(10) . . . . ?
C19 O4 B3 O6 78.5(7) . . . . ?
C19 O4 B3 N4 -163.6(6) . . . . ?
C19 O4 B3 N7 -47.2(8) . . . . ?
C1 O6 B3 O4 73.6(7) . . . . ?
C1 O6 B3 N4 -50.8(8) . . . . ?
C1 O6 B3 N7 -165.7(6) . . . . ?
C13 N4 B3 O4 -78.3(9) . . . . ?
C70 N4 B3 O4 118.7(8) . . . . ?
C13 N4 B3 O6 41.2(9) . . . . ?
C70 N4 B3 O6 -121.8(7) . . . . ?
C13 N4 B3 N7 163.6(6) . . . . ?
C70 N4 B3 N7 0.6(10) . . . . ?
C26 N7 B3 O4 35.5(9) . . . . ?
C41 N7 B3 O4 -128.0(7) . . . . ?
C26 N7 B3 O6 -85.6(8) . . . . ?
C41 N7 B3 O6 111.0(8) . . . . ?
C26 N7 B3 N4 159.1(6) . . . . ?
C41 N7 B3 N4 -4.3(9) . . . . ?
C86 C97 C99 C81 -2.6(9) . . . . ?
N9 C81 C99 C97 2.3(9) . . . . ?
C40 C81 C99 C97 -177.6(7) . . . . ?
C52 C88 C100 C34 1.1(9) . . . . ?
N6 C34 C100 C88 -0.7(8) . . . . ?
C29 C34 C100 C88 -176.4(7) . . . . ?
C8 C40 C101 C102 -1.7(11) . . . . ?
C81 C40 C101 C102 176.9(7) . . . . ?
C40 C101 C102 C87 1.2(11) . . . . ?
C10 C87 C102 C101 0.2(11) . . . . ?
C93 C95 C103 C106 1.8(12) . . . . ?
C65 C95 C103 C106 178.4(7) . . . . ?
C93 C95 C103 C118 -178.6(8) . . . . ?
C65 C95 C103 C118 -2.0(12) . . . . ?
C11 C91 C104 C37 -1.5(11) . . . . ?
C15 C37 C104 C91 0.3(10) . . . . ?
C95 C93 C105 C107 -0.8(12) . . . . ?
C108 C93 C105 C107 178.5(8) . . . . ?
C95 C103 C106 C107 -1.3(12) . . . . ?
C118 C103 C106 C107 179.0(8) . . . . ?
C93 C105 C107 C106 1.3(12) . . . . ?
C93 C105 C107 C114 177.6(8) . . . . ?
C103 C106 C107 C105 -0.1(13) . . . . ?
C103 C106 C107 C114 -176.4(8) . . . . ?
C113 C96 C110 C116 -0.7(12) . . . . ?
C32 C96 C110 C116 178.7(7) . . . . ?
C113 C96 C110 C117 -179.2(8) . . . . ?
C32 C96 C110 C117 0.3(12) . . . . ?
C110 C96 C113 C122 1.2(13) . . . . ?
C32 C96 C113 C122 -178.2(8) . . . . ?
C110 C96 C113 C124 -178.8(8) . . . . ?
C32 C96 C113 C124 1.8(13) . . . . ?
C96 C110 C116 C123 0.4(14) . . . . ?
C117 C110 C116 C123 178.8(9) . . . . ?
C96 C113 C122 C123 -1.5(16) . . . . ?
C124 C113 C122 C123 178.6(11) . . . . ?
C113 C122 C123 C116 1.2(18) . . . . ?
C113 C122 C123 C125 176.5(9) . . . . ?
C110 C116 C123 C122 -0.6(16) . . . . ?
C110 C116 C123 C125 -175.8(9) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.089





####################################################################### 
# 
# 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_SAIK196
_database_code_depnum_ccdc_archive 'CCDC 1486270'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H30 B Cl N4 O2'
_chemical_formula_weight         650.94

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.887(3)
_cell_length_b                   11.839(4)
_cell_length_c                   15.495(5)
_cell_angle_alpha                77.762(3)
_cell_angle_beta                 80.071(3)
_cell_angle_gamma                66.473(3)
_cell_volume                     1617.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6926
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.79

_exptl_crystal_description       prism
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             678
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17315
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.351
_diffrn_reflns_theta_max         27.948
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             13441
_reflns_number_gt                10108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.805
_reflns_Friedel_fraction_full    0.923

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0196P)²+2.1959P] 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_abs_structure_details 
;
 Flack x determined using 3607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13441
_refine_ls_number_parameters     899
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_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
O1 O 0.2803(5) 1.0765(4) 0.1769(3) 0.0292(10) Uani 1 1 d . . . . .
O2 O 0.2827(4) 1.1511(4) 0.0220(3) 0.0261(10) Uani 1 1 d . . . . .
O3 O 0.3295(5) 0.7301(4) 0.6409(3) 0.0268(10) Uani 1 1 d . . . . .
O4 O 0.3432(5) 0.7988(4) 0.4844(3) 0.0289(10) Uani 1 1 d . . . . .
N1 N 0.1970(5) 0.9825(5) 0.0751(3) 0.0235(11) Uani 1 1 d . . . . .
N2 N 0.4559(5) 0.9370(5) 0.0820(3) 0.0237(11) Uani 1 1 d . . . . .
C80 C 0.4273(10) 0.5607(8) 0.1846(5) 0.052(2) Uani 1 1 d . . . . .
H80 H 0.3232 0.5849 0.2090 0.079 Uiso 1 1 calc R U . . .
H81 H 0.4646 0.6236 0.1907 0.079 Uiso 1 1 calc R U . . .
H82 H 0.4860 0.4797 0.2170 0.079 Uiso 1 1 calc R U . . .
N4 N 0.1110(6) 0.8912(5) 0.5829(3) 0.0248(12) Uani 1 1 d . . . . .
C84 C 0.2750(7) 0.4344(6) 0.6947(4) 0.0263(14) Uani 1 1 d . . . . .
C83 C 0.3553(7) 0.3039(6) 0.7347(4) 0.0266(14) Uani 1 1 d . . . . .
N7 N 0.3237(6) 0.9463(5) 0.5765(3) 0.0276(12) Uani 1 1 d . . . . .
C82 C 0.5515(7) 0.8538(6) 0.4902(4) 0.0300(15) Uani 1 1 d . . . . .
C1 C 0.3651(18) 1.4676(13) 0.4581(7) 0.091(4) Uani 1 1 d . . . . .
H1 H 0.3412 1.5288 0.4951 0.109 Uiso 1 1 calc R U . . .
C2 C 0.2581(13) 1.4728(10) 0.4139(6) 0.066(3) Uani 1 1 d . . . . .
H86 H 0.1610 1.5343 0.4205 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1684(8) 0.8025(8) 0.3076(7) 0.079(3) Uani 0.453(19) 1 d . . P A 1
C3 C 0.2918(11) 1.3879(8) 0.3591(5) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.2172 1.3915 0.3262 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4316(10) 1.2965(8) 0.3500(4) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.4707(9) 1.2045(7) 0.2875(4) 0.0376(18) Uani 1 1 d . . . . .
C6 C 0.3601(8) 1.1789(7) 0.2610(4) 0.0336(16) Uani 1 1 d . . . . .
H6 H 0.2603 1.2171 0.2849 0.040 Uiso 1 1 calc R U . . .
C7OW C 0.1249(10) 0.9382(10) 0.3365(6) 0.068(3) Uani 1 1 d . . . . .
H87 H 0.1529 0.9922 0.2845 0.081 Uiso 0.453(19) 1 calc R U P A 1
H88 H 0.1884 0.9263 0.3832 0.081 Uiso 0.453(19) 1 calc R U P A 1
H89 H 0.1453 0.8957 0.3979 0.081 Uiso 0.547(19) 1 calc R U P A 2
H90 H 0.2090 0.9624 0.3076 0.081 Uiso 0.547(19) 1 calc R U P A 2
C7 C 0.3935(8) 1.0977(6) 0.1997(4) 0.0305(15) Uani 1 1 d . . . . .
B2 B 0.3037(8) 1.0386(7) 0.0892(5) 0.0256(16) Uani 1 1 d . . . . .
C9 C 0.2326(7) 0.8621(6) 0.0594(4) 0.0285(15) Uani 1 1 d . . . . .
C10 C 0.3816(7) 0.7812(6) 0.0477(4) 0.0284(15) Uani 1 1 d . . . . .
C11 C 0.4173(7) 0.6564(6) 0.0220(4) 0.0279(14) Uani 1 1 d . . . . .
C12 C 0.4399(7) 0.5511(6) 0.0877(4) 0.0307(15) Uani 1 1 d . . . . .
C13 C 0.4712(7) 0.4366(6) 0.0621(5) 0.0333(16) Uani 1 1 d . . . . .
H13 H 0.4857 0.3652 0.1067 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4819(7) 0.4228(6) -0.0251(5) 0.0301(15) Uani 1 1 d . . . . .
C15 C 0.5255(8) 0.2970(6) -0.0524(5) 0.0372(17) Uani 1 1 d . . . . .
H15A H 0.5164 0.2363 -0.0001 0.056 Uiso 1 1 calc R U . . .
H15B H 0.6283 0.2696 -0.0793 0.056 Uiso 1 1 calc R U . . .
H15C H 0.4602 0.3033 -0.0956 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1212(8) 1.8098(7) -0.1663(5) 0.0378(17) Uani 1 1 d . . . . .
H16 H -0.1442 1.8945 -0.1930 0.045 Uiso 1 1 calc R U . . .
N9 N -0.2192(7) 1.7588(6) -0.1657(5) 0.0469(17) Uani 1 1 d . . . . .
C18 C -0.1836(8) 1.6397(7) -0.1254(5) 0.0390(18) Uani 1 1 d . . . . .
H18 H -0.2519 1.6016 -0.1252 0.047 Uiso 1 1 calc R U . . .
C19 C -0.0564(7) 1.5683(6) -0.0842(4) 0.0244(13) Uani 1 1 d . . . . .
C20 C -0.0304(7) 1.4377(6) -0.0402(4) 0.0259(14) Uani 1 1 d . . . . .
C21 C 0.1125(7) 1.3525(6) -0.0273(4) 0.0257(14) Uani 1 1 d . . . . .
H21 H 0.1934 1.3788 -0.0460 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1400(7) 1.2294(6) 0.0125(4) 0.0219(13) Uani 1 1 d . . . . .
C23 C 0.5421(7) 1.0366(6) 0.1666(4) 0.0303(15) Uani 1 1 d . . . . .
C24 C 0.5724(7) 0.9402(6) 0.1142(4) 0.0288(15) Uani 1 1 d . . . . .
C25 C 0.4928(7) 0.8208(6) 0.0577(4) 0.0271(14) Uani 1 1 d . . . . .
C26 C 0.4251(7) 0.6467(6) -0.0675(4) 0.0275(14) Uani 1 1 d . . . . .
C27 C 0.4011(8) 0.7597(6) -0.1394(4) 0.0317(15) Uani 1 1 d . . . . .
H27A H 0.3853 0.7404 -0.1944 0.048 Uiso 1 1 calc R U . . .
H27B H 0.4886 0.7821 -0.1495 0.048 Uiso 1 1 calc R U . . .
H27C H 0.3140 0.8299 -0.1207 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4559(7) 0.5308(6) -0.0890(5) 0.0308(15) Uani 1 1 d . . . . .
H28 H 0.4596 0.5240 -0.1494 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0576(7) 1.0541(6) 0.0542(4) 0.0273(14) Uani 1 1 d . . . . .
C30 C 0.0199(7) 1.1875(6) 0.0349(4) 0.0252(14) Uani 1 1 d . . . . .
C31 C -0.1239(7) 1.2745(6) 0.0240(4) 0.0292(15) Uani 1 1 d . . . . .
H31 H -0.2052 1.2484 0.0415 0.035 Uiso 1 1 calc R U . . .
C32 C -0.1501(7) 1.3983(6) -0.0119(5) 0.0307(15) Uani 1 1 d . . . . .
H32 H -0.2488 1.4566 -0.0175 0.037 Uiso 1 1 calc R U . . .
C33 C -0.0075(8) 0.9747(7) 0.0364(5) 0.0324(16) Uani 1 1 d . . . . .
H33 H -0.1072 0.9987 0.0246 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1007(7) 0.8569(6) 0.0396(5) 0.0321(15) Uani 1 1 d . . . . .
H34 H 0.0891 0.7847 0.0301 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6459(7) 0.7545(7) 0.0680(4) 0.0328(15) Uani 1 1 d . . . . .
H35 H 0.7042 0.6737 0.0536 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6951(8) 0.8274(7) 0.1023(5) 0.0350(16) Uani 1 1 d . . . . .
H36 H 0.7934 0.8064 0.1157 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6518(8) 1.0634(7) 0.1952(5) 0.0369(17) Uani 1 1 d . . . . .
H37 H 0.7525 1.0233 0.1738 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6177(9) 1.1456(8) 0.2531(5) 0.0438(19) Uani 1 1 d . . . . .
H38 H 0.6943 1.1631 0.2701 0.053 Uiso 1 1 calc R U . . .
N8 N 0.5062(14) 1.3811(11) 0.4544(5) 0.087(3) Uani 1 1 d . . . . .
C40 C 0.5378(11) 1.2951(9) 0.3998(5) 0.056(2) Uani 1 1 d . . . . .
H40 H 0.6346 1.2325 0.3956 0.067 Uiso 1 1 calc R U . . .
C41 C 0.0438(8) 1.6254(7) -0.0882(5) 0.0377(17) Uani 1 1 d . . . . .
H41 H 0.1343 1.5808 -0.0620 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0113(8) 1.7467(7) -0.1303(5) 0.0410(18) Uani 1 1 d . . . . .
H42 H 0.0797 1.7861 -0.1344 0.049 Uiso 1 1 calc R U . . .
C43 C -0.3150(8) 1.5898(7) 0.6828(6) 0.051(2) Uani 1 1 d . . . . .
H43A H -0.3634 1.6401 0.6298 0.076 Uiso 1 1 calc R U . . .
H43B H -0.2542 1.6287 0.6991 0.076 Uiso 1 1 calc R U . . .
H43C H -0.3904 1.5845 0.7319 0.076 Uiso 1 1 calc R U . . .
C44 C -0.2174(7) 1.4600(7) 0.6638(5) 0.0348(17) Uani 1 1 d . . . . .
C45 C -0.1713(7) 1.3593(7) 0.7322(5) 0.0336(16) Uani 1 1 d . . . . .
H45 H -0.2052 1.3722 0.7919 0.040 Uiso 1 1 calc R U . . .
C46 C -0.0778(7) 1.2414(6) 0.7155(4) 0.0290(15) Uani 1 1 d . . . . .
C47 C 0.0769(8) 1.0962(6) 0.6074(4) 0.0277(14) Uani 1 1 d . . . . .
C48 C 0.0179(7) 1.0110(6) 0.5968(4) 0.0261(14) Uani 1 1 d . . . . .
C49 C 0.0335(8) 0.8159(6) 0.6026(4) 0.0296(15) Uani 1 1 d . . . . .
C50 C 0.1181(7) 0.6837(6) 0.6229(4) 0.0266(14) Uani 1 1 d . . . . .
C51 C 0.0578(7) 0.5927(6) 0.6318(5) 0.0308(15) Uani 1 1 d . . . . .
H51 H -0.0378 0.6159 0.6134 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1338(7) 0.4705(6) 0.6668(4) 0.0299(15) Uani 1 1 d . . . . .
H52 H 0.0907 0.4102 0.6720 0.036 Uiso 1 1 calc R U . . .
C53 C 0.2796(8) 0.2309(6) 0.7858(4) 0.0289(15) Uani 1 1 d . . . . .
H53 H 0.1745 0.2651 0.7958 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3578(8) 0.1092(6) 0.8218(5) 0.0339(16) Uani 1 1 d . . . . .
H54 H 0.3076 0.0585 0.8563 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5086(9) 0.0632(7) 0.8069(5) 0.0434(19) Uani 1 1 d . . . . .
H55 H 0.5616 -0.0201 0.8330 0.052 Uiso 1 1 calc R U . . .
C56 C -0.1665(8) 1.4385(7) 0.5779(5) 0.0394(18) Uani 1 1 d . . . . .
H56 H -0.1976 1.5057 0.5305 0.047 Uiso 1 1 calc R U . . .
C57 C -0.0716(8) 1.3221(7) 0.5584(5) 0.0363(16) Uani 1 1 d . . . . .
C58 C -0.0189(11) 1.3024(8) 0.4622(5) 0.058(2) Uani 1 1 d . . . . .
H58A H -0.0684 1.2547 0.4448 0.086 Uiso 1 1 calc R U . . .
H58B H 0.0886 1.2563 0.4564 0.086 Uiso 1 1 calc R U . . .
H58C H -0.0431 1.3836 0.4236 0.086 Uiso 1 1 calc R U . . .
C59 C 0.2314(8) 1.0626(6) 0.5975(4) 0.0267(14) Uani 1 1 d . . . . .
B1 B 0.2799(8) 0.8390(7) 0.5714(5) 0.0280(17) Uani 1 1 d . . . . .
C61 C 0.2627(7) 0.6469(6) 0.6477(4) 0.0256(14) Uani 1 1 d . . . . .
C62 C 0.3385(7) 0.5231(6) 0.6838(4) 0.0261(14) Uani 1 1 d . . . . .
H62 H 0.4349 0.4989 0.7013 0.031 Uiso 1 1 calc R U . . .
C63 C 0.5081(8) 0.2464(7) 0.7223(5) 0.0371(17) Uani 1 1 d . . . . .
H63 H 0.5608 0.2939 0.6861 0.045 Uiso 1 1 calc R U . . .
N10 N 0.5875(7) 0.1292(6) 0.7573(5) 0.0453(16) Uani 1 1 d . . . . .
C65 C -0.1282(8) 1.0110(6) 0.6157(4) 0.0317(15) Uani 1 1 d . . . . .
H65 H -0.2166 1.0814 0.6246 0.038 Uiso 1 1 calc R U . . .
C66 C -0.1184(8) 0.8916(7) 0.6189(5) 0.0343(16) Uani 1 1 d . . . . .
H66 H -0.1989 0.8642 0.6301 0.041 Uiso 1 1 calc R U . . .
C67 C 0.4865(8) 0.7855(6) 0.4593(4) 0.0303(15) Uani 1 1 d . . . . .
C68 C 0.7006(8) 0.8363(7) 0.4589(5) 0.0399(18) Uani 1 1 d . . . . .
H68 H 0.7468 0.8818 0.4784 0.048 Uiso 1 1 calc R U . . .
C69 C 0.7795(8) 0.7541(7) 0.4007(5) 0.0416(19) Uani 1 1 d . . . . .
H69 H 0.8804 0.7417 0.3819 0.050 Uiso 1 1 calc R U . . .
C70 C 0.7137(8) 0.6888(7) 0.3688(4) 0.0375(17) Uani 1 1 d . . . . .
C71 C 0.7996(8) 0.5987(8) 0.3067(5) 0.043(2) Uani 1 1 d . . . . .
C72 C 0.7590(11) 0.5038(9) 0.2952(6) 0.063(3) Uani 1 1 d . . . . .
H83 H 0.6708 0.4978 0.3278 0.075 Uiso 1 1 calc R U . . .
C73 C 0.9276(10) 0.6061(11) 0.2554(6) 0.068(3) Uani 1 1 d . . . . .
H73 H 0.9584 0.6709 0.2601 0.082 Uiso 1 1 calc R U . . .
C75 C 0.5667(8) 0.7062(7) 0.3973(4) 0.0348(16) Uani 1 1 d . . . . .
H75 H 0.5201 0.6639 0.3746 0.042 Uiso 1 1 calc R U . . .
C76 C 0.4583(8) 0.9490(6) 0.5426(4) 0.0298(15) Uani 1 1 d . . . . .
C77 C 0.4590(8) 1.0653(7) 0.5520(5) 0.0348(17) Uani 1 1 d . . . . .
H77 H 0.5416 1.0900 0.5381 0.042 Uiso 1 1 calc R U . . .
C78 C 0.3195(8) 1.1355(7) 0.5847(4) 0.0314(15) Uani 1 1 d . . . . .
H78 H 0.2874 1.2182 0.5966 0.038 Uiso 1 1 calc R U . . .
C79 C -0.0373(8) 1.1345(6) 0.7921(4) 0.0353(17) Uani 1 1 d . . . . .
H79A H -0.1064 1.0915 0.8005 0.053 Uiso 1 1 calc R U . . .
H79B H -0.0432 1.1670 0.8464 0.053 Uiso 1 1 calc R U . . .
H79C H 0.0639 1.0757 0.7791 0.053 Uiso 1 1 calc R U . . .
Cl2 Cl -0.0622(8) 1.0229(7) 0.3762(6) 0.067(3) Uani 0.453(19) 1 d . . P A 1
C81 C -0.0245(7) 1.2215(6) 0.6279(4) 0.0297(15) Uani 1 1 d . . . . .
C85 C 0.8360(14) 0.4199(12) 0.2411(8) 0.088(4) Uani 1 1 d . . . . .
H84 H 0.8055 0.3551 0.2361 0.105 Uiso 1 1 calc R U . . .
C86 C 0.9588(19) 0.4323(17) 0.1942(9) 0.123(7) Uani 1 1 d . . . . .
H85 H 1.0142 0.3739 0.1553 0.148 Uiso 1 1 calc R U . . .
N11 N 1.0104(11) 0.5234(14) 0.1985(6) 0.115(5) Uani 1 1 d . . . . .
Cl3 Cl 0.093(2) 0.8376(12) 0.2728(8) 0.139(7) Uani 0.547(19) 1 d . . P A 2
Cl4 Cl -0.0215(15) 1.0525(17) 0.3358(13) 0.211(7) Uani 0.547(19) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.356(8) . ?
O1 B2 1.473(9) . ?
O2 C22 1.357(7) . ?
O2 B2 1.472(8) . ?
O3 C61 1.367(7) . ?
O3 B1 1.467(9) . ?
O4 C67 1.357(8) . ?
O4 B1 1.476(8) . ?
N1 C29 1.352(8) . ?
N1 C9 1.390(8) . ?
N1 B2 1.517(9) . ?
N2 C24 1.348(8) . ?
N2 C25 1.392(8) . ?
N2 B2 1.510(9) . ?
C80 C12 1.509(10) . ?
N4 C49 1.351(8) . ?
N4 C48 1.387(8) . ?
N4 B1 1.524(9) . ?
C84 C62 1.393(9) . ?
C84 C52 1.404(9) . ?
C84 C83 1.479(9) . ?
C83 C63 1.384(9) . ?
C83 C53 1.399(9) . ?
N7 C76 1.354(8) . ?
N7 C59 1.384(8) . ?
N7 B1 1.518(9) . ?
C82 C67 1.409(9) . ?
C82 C68 1.415(9) . ?
C82 C76 1.442(9) . ?
C1 C2 1.331(16) . ?
C1 N8 1.362(16) . ?
C2 C3 1.355(12) . ?
Cl1 C7OW 1.629(14) . ?
C3 C4 1.380(12) . ?
C4 C40 1.399(11) . ?
C4 C5 1.503(10) . ?
C5 C6 1.387(10) . ?
C5 C38 1.401(11) . ?
C6 C7 1.401(9) . ?
C7OW Cl4 1.537(14) . ?
C7OW Cl2 1.787(12) . ?
C7OW Cl3 1.842(16) . ?
C7 C23 1.412(9) . ?
C9 C10 1.405(9) . ?
C9 C34 1.417(9) . ?
C10 C25 1.398(9) . ?
C10 C11 1.499(9) . ?
C11 C12 1.400(9) . ?
C11 C26 1.402(9) . ?
C12 C13 1.393(10) . ?
C13 C14 1.376(10) . ?
C14 C28 1.404(9) . ?
C14 C15 1.508(9) . ?
C16 N9 1.329(9) . ?
C16 C42 1.371(10) . ?
N9 C18 1.344(9) . ?
C18 C19 1.380(9) . ?
C19 C41 1.392(9) . ?
C19 C20 1.489(9) . ?
C20 C21 1.388(9) . ?
C20 C32 1.409(9) . ?
C21 C22 1.392(9) . ?
C22 C30 1.425(8) . ?
C23 C37 1.405(9) . ?
C23 C24 1.444(9) . ?
C24 C36 1.422(9) . ?
C25 C35 1.419(9) . ?
C26 C28 1.382(9) . ?
C26 C27 1.515(9) . ?
C29 C33 1.424(9) . ?
C29 C30 1.447(9) . ?
C30 C31 1.396(9) . ?
C31 C32 1.388(9) . ?
C33 C34 1.375(10) . ?
C35 C36 1.373(10) . ?
C37 C38 1.367(10) . ?
N8 C40 1.368(12) . ?
C41 C42 1.378(10) . ?
C43 C44 1.512(10) . ?
C44 C56 1.379(11) . ?
C44 C45 1.396(10) . ?
C45 C46 1.382(9) . ?
C46 C81 1.402(9) . ?
C46 C79 1.515(9) . ?
C47 C48 1.400(9) . ?
C47 C59 1.405(9) . ?
C47 C81 1.486(9) . ?
C48 C65 1.423(9) . ?
C49 C66 1.419(9) . ?
C49 C50 1.444(9) . ?
C50 C51 1.399(9) . ?
C50 C61 1.415(9) . ?
C51 C52 1.376(10) . ?
C53 C54 1.379(9) . ?
C54 C55 1.364(10) . ?
C55 N10 1.354(10) . ?
C56 C57 1.384(10) . ?
C57 C81 1.407(9) . ?
C57 C58 1.527(11) . ?
C59 C78 1.418(9) . ?
C61 C62 1.394(9) . ?
C63 N10 1.340(9) . ?
C65 C66 1.370(9) . ?
C67 C75 1.399(9) . ?
C68 C69 1.377(10) . ?
C69 C70 1.393(11) . ?
C70 C75 1.389(10) . ?
C70 C71 1.489(10) . ?
C71 C72 1.387(12) . ?
C71 C73 1.398(12) . ?
C72 C85 1.340(13) . ?
C73 N11 1.372(14) . ?
C76 C77 1.417(9) . ?
C77 C78 1.369(10) . ?
C85 C86 1.35(2) . ?
C86 N11 1.38(2) . ?

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
C7 O1 B2 115.7(5) . . ?
C22 O2 B2 115.7(5) . . ?
C61 O3 B1 114.7(5) . . ?
C67 O4 B1 116.4(5) . . ?
C29 N1 C9 109.2(5) . . ?
C29 N1 B2 122.0(5) . . ?
C9 N1 B2 126.9(5) . . ?
C24 N2 C25 109.9(5) . . ?
C24 N2 B2 122.1(5) . . ?
C25 N2 B2 127.1(5) . . ?
C49 N4 C48 109.5(5) . . ?
C49 N4 B1 121.7(6) . . ?
C48 N4 B1 127.0(5) . . ?
C62 C84 C52 119.1(6) . . ?
C62 C84 C83 120.5(6) . . ?
C52 C84 C83 120.4(6) . . ?
C63 C83 C53 116.4(6) . . ?
C63 C83 C84 122.3(6) . . ?
C53 C83 C84 121.3(6) . . ?
C76 N7 C59 109.2(5) . . ?
C76 N7 B1 122.1(5) . . ?
C59 N7 B1 127.4(5) . . ?
C67 C82 C68 118.0(6) . . ?
C67 C82 C76 118.4(6) . . ?
C68 C82 C76 123.1(6) . . ?
C2 C1 N8 124.9(11) . . ?
C1 C2 C3 118.1(11) . . ?
C2 C3 C4 121.7(10) . . ?
C3 C4 C40 117.1(8) . . ?
C3 C4 C5 121.9(8) . . ?
C40 C4 C5 120.9(8) . . ?
C6 C5 C38 118.9(7) . . ?
C6 C5 C4 120.1(7) . . ?
C38 C5 C4 121.0(7) . . ?
C5 C6 C7 120.9(7) . . ?
Cl1 C7OW Cl2 119.6(7) . . ?
Cl4 C7OW Cl3 103.5(10) . . ?
O1 C7 C6 117.9(6) . . ?
O1 C7 C23 122.0(6) . . ?
C6 C7 C23 120.0(6) . . ?
O2 B2 O1 107.5(5) . . ?
O2 B2 N2 114.7(5) . . ?
O1 B2 N2 107.2(5) . . ?
O2 B2 N1 107.3(5) . . ?
O1 B2 N1 114.6(5) . . ?
N2 B2 N1 105.8(5) . . ?
N1 C9 C10 120.4(6) . . ?
N1 C9 C34 106.8(5) . . ?
C10 C9 C34 131.3(6) . . ?
C25 C10 C9 119.0(6) . . ?
C25 C10 C11 121.7(6) . . ?
C9 C10 C11 119.2(6) . . ?
C12 C11 C26 120.6(6) . . ?
C12 C11 C10 119.7(6) . . ?
C26 C11 C10 119.7(6) . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 C80 120.2(6) . . ?
C11 C12 C80 121.3(6) . . ?
C14 C13 C12 122.7(6) . . ?
C13 C14 C28 117.2(6) . . ?
C13 C14 C15 122.1(6) . . ?
C28 C14 C15 120.6(6) . . ?
N9 C16 C42 123.5(7) . . ?
C16 N9 C18 116.2(6) . . ?
N9 C18 C19 125.6(7) . . ?
C18 C19 C41 115.8(6) . . ?
C18 C19 C20 120.7(6) . . ?
C41 C19 C20 123.5(6) . . ?
C21 C20 C32 119.0(6) . . ?
C21 C20 C19 120.4(6) . . ?
C32 C20 C19 120.6(6) . . ?
C20 C21 C22 121.6(6) . . ?
O2 C22 C21 118.3(5) . . ?
O2 C22 C30 122.3(5) . . ?
C21 C22 C30 119.2(6) . . ?
C37 C23 C7 117.7(6) . . ?
C37 C23 C24 124.3(6) . . ?
C7 C23 C24 117.5(6) . . ?
N2 C24 C36 107.7(6) . . ?
N2 C24 C23 117.1(6) . . ?
C36 C24 C23 133.7(6) . . ?
N2 C25 C10 120.3(6) . . ?
N2 C25 C35 106.3(6) . . ?
C10 C25 C35 131.7(6) . . ?
C28 C26 C11 118.4(6) . . ?
C28 C26 C27 120.4(6) . . ?
C11 C26 C27 121.2(6) . . ?
C26 C28 C14 122.6(6) . . ?
N1 C29 C33 108.0(6) . . ?
N1 C29 C30 116.9(6) . . ?
C33 C29 C30 133.2(6) . . ?
C31 C30 C22 118.7(6) . . ?
C31 C30 C29 123.6(6) . . ?
C22 C30 C29 116.9(5) . . ?
C32 C31 C30 121.1(6) . . ?
C31 C32 C20 120.1(6) . . ?
C34 C33 C29 107.3(6) . . ?
C33 C34 C9 108.0(6) . . ?
C36 C35 C25 108.1(6) . . ?
C35 C36 C24 107.6(6) . . ?
C38 C37 C23 121.8(7) . . ?
C37 C38 C5 120.6(7) . . ?
C1 N8 C40 116.2(10) . . ?
N8 C40 C4 121.9(10) . . ?
C42 C41 C19 119.9(7) . . ?
C16 C42 C41 119.0(7) . . ?
C56 C44 C45 117.8(7) . . ?
C56 C44 C43 120.7(7) . . ?
C45 C44 C43 121.5(7) . . ?
C46 C45 C44 121.8(7) . . ?
C45 C46 C81 119.7(6) . . ?
C45 C46 C79 119.4(6) . . ?
C81 C46 C79 120.8(6) . . ?
C48 C47 C59 119.5(6) . . ?
C48 C47 C81 119.6(6) . . ?
C59 C47 C81 120.9(6) . . ?
N4 C48 C47 120.3(6) . . ?
N4 C48 C65 106.6(5) . . ?
C47 C48 C65 131.7(6) . . ?
N4 C49 C66 107.9(6) . . ?
N4 C49 C50 116.6(6) . . ?
C66 C49 C50 133.5(6) . . ?
C51 C50 C61 118.6(6) . . ?
C51 C50 C49 123.4(6) . . ?
C61 C50 C49 117.3(6) . . ?
C52 C51 C50 121.4(6) . . ?
C51 C52 C84 120.2(6) . . ?
C54 C53 C83 119.9(6) . . ?
C55 C54 C53 118.7(7) . . ?
N10 C55 C54 124.0(7) . . ?
C44 C56 C57 122.2(7) . . ?
C56 C57 C81 119.6(7) . . ?
C56 C57 C58 120.3(7) . . ?
C81 C57 C58 120.1(7) . . ?
N7 C59 C47 120.0(6) . . ?
N7 C59 C78 107.0(6) . . ?
C47 C59 C78 131.4(6) . . ?
O3 B1 O4 108.5(5) . . ?
O3 B1 N7 115.5(6) . . ?
O4 B1 N7 107.3(5) . . ?
O3 B1 N4 106.8(5) . . ?
O4 B1 N4 113.4(6) . . ?
N7 B1 N4 105.4(5) . . ?
O3 C61 C62 118.2(6) . . ?
O3 C61 C50 122.2(6) . . ?
C62 C61 C50 119.6(6) . . ?
C84 C62 C61 121.0(6) . . ?
N10 C63 C83 125.2(6) . . ?
C63 N10 C55 115.9(6) . . ?
C66 C65 C48 107.8(6) . . ?
C65 C66 C49 107.7(6) . . ?
O4 C67 C75 117.8(6) . . ?
O4 C67 C82 121.7(6) . . ?
C75 C67 C82 120.4(6) . . ?
C69 C68 C82 120.8(7) . . ?
C68 C69 C70 121.0(7) . . ?
C75 C70 C69 119.2(7) . . ?
C75 C70 C71 119.8(7) . . ?
C69 C70 C71 121.0(7) . . ?
C72 C71 C73 115.9(8) . . ?
C72 C71 C70 123.2(7) . . ?
C73 C71 C70 121.0(9) . . ?
C85 C72 C71 124.3(11) . . ?
N11 C73 C71 122.4(12) . . ?
C70 C75 C67 120.6(7) . . ?
N7 C76 C77 107.8(6) . . ?
N7 C76 C82 116.8(6) . . ?
C77 C76 C82 133.6(6) . . ?
C78 C77 C76 107.7(6) . . ?
C77 C78 C59 107.7(6) . . ?
C46 C81 C57 118.9(6) . . ?
C46 C81 C47 121.2(6) . . ?
C57 C81 C47 119.9(6) . . ?
C72 C85 C86 116.5(14) . . ?
C85 C86 N11 125.0(12) . . ?
C73 N11 C86 115.9(12) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.061

_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_0317
_database_code_depnum_ccdc_archive 'CCDC 1486271'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H42 B2 N4 O6'
_chemical_formula_weight         936.59

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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                   11.4322(4)
_cell_length_b                   16.3704(5)
_cell_length_c                   12.5755(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.994(2)
_cell_angle_gamma                90
_cell_volume                     2310.31(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      25.281

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            161675
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         30.606
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14180
_reflns_number_gt                11926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)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_abs_structure_details 
;
 Flack x determined using 5098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14180
_refine_ls_number_parameters     655
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C61 C 0.2677(3) -0.42757(19) 1.7214(3) 0.0354(7) Uani 1 1 d . . . . .
H25 H 0.3386 -0.4625 1.7317 0.053 Uiso 1 1 calc R U . . .
H26 H 0.1960 -0.4617 1.7111 0.053 Uiso 1 1 calc R U . . .
H27 H 0.2704 -0.3929 1.7853 0.053 Uiso 1 1 calc R U . . .
O2 O 0.13976(16) -0.09102(11) 1.07228(14) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.14017(16) 0.07940(10) 0.82766(14) 0.0199(3) Uani 1 1 d . . . . .
O4 O 0.33271(15) -0.04127(11) 1.15499(14) 0.0208(3) Uani 1 1 d . . . . .
O5 O 0.33331(15) 0.12620(10) 0.91514(14) 0.0197(3) Uani 1 1 d . . . . .
C62 C 0.0658(3) 0.25441(18) 0.4402(2) 0.0305(6) Uani 1 1 d . . . . .
H28 H 0.0059 0.2702 0.3770 0.046 Uiso 1 1 calc R U . . .
H29 H 0.0285 0.2509 0.5040 0.046 Uiso 1 1 calc R U . . .
H30 H 0.0994 0.2011 0.4270 0.046 Uiso 1 1 calc R U . . .
N1 N 0.29523(19) -0.18408(13) 1.17294(17) 0.0206(4) Uani 1 1 d . . . . .
O7 O -0.00197(16) -0.04058(11) 0.88552(14) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.19025(19) -0.08729(13) 1.26575(16) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.47651(16) 0.07753(12) 1.10200(16) 0.0264(4) Uani 1 1 d . . . . .
C1 C 0.2649(2) -0.37501(16) 1.6237(2) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.3503(2) -0.31413(16) 1.6239(2) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.4099 -0.3066 1.6870 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3507(2) -0.26405(15) 1.5345(2) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.2592(2) -0.27355(15) 1.4427(2) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.2530(2) -0.21680(15) 1.3491(2) 0.0215(5) Uani 1 1 d . . . . .
B4 B 0.2391(2) -0.10021(17) 1.1644(2) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.0747(2) -0.02213(14) 1.0765(2) 0.0197(4) Uani 1 1 d . . . . .
C8 C 0.0078(2) 0.00647(15) 0.9793(2) 0.0212(4) Uani 1 1 d . . . . .
C9 C 0.0973(2) -0.06044(15) 0.84193(19) 0.0214(5) Uani 1 1 d . . . . .
C10 C 0.1637(2) 0.00097(13) 0.80473(19) 0.0191(4) Uani 1 1 d . . . . .
B3 B 0.2365(2) 0.13698(16) 0.8218(2) 0.0196(5) Uani 1 1 d . . . . .
N5 N 0.19852(18) 0.22522(12) 0.82120(16) 0.0191(4) Uani 1 1 d . . . . .
C13 C 0.1939(2) 0.28076(14) 0.7371(2) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.2399(2) 0.25956(14) 0.6457(2) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.2447(2) 0.32100(14) 0.5588(2) 0.0211(4) Uani 1 1 d . . . . .
C16 C 0.3342(2) 0.38145(14) 0.5758(2) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.3420(2) 0.43555(16) 0.4924(2) 0.0253(5) Uani 1 1 d . . . . .
H13 H 0.4019 0.4766 0.5039 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2651(3) 0.43162(15) 0.3926(2) 0.0252(5) Uani 1 1 d . . . . .
C19 C 0.2808(3) 0.48796(18) 0.3021(2) 0.0345(6) Uani 1 1 d . . . . .
H31 H 0.2739 0.5447 0.3248 0.052 Uiso 1 1 calc R U . . .
H32 H 0.2191 0.4766 0.2382 0.052 Uiso 1 1 calc R U . . .
H33 H 0.3596 0.4793 0.2842 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1995(2) -0.13934(15) 1.3535(2) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.1140(2) -0.02649(15) 1.27380(19) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.0657(2) 0.01779(15) 1.1746(2) 0.0218(5) Uani 1 1 d . . . . .
C23 C 0.4024(2) -0.06089(16) 1.08329(19) 0.0219(5) Uani 1 1 d . . . . .
C24 C 0.4183(2) -0.14194(16) 1.0493(2) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.3747(2) -0.20600(15) 1.1118(2) 0.0217(5) Uani 1 1 d . . . . .
C26 C 0.3766(2) -0.30341(15) 1.2390(2) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.3935 -0.3515 1.2814 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4233(2) -0.28353(15) 1.1486(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.4773 -0.3154 1.1171 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4952(3) -0.15658(18) 0.9761(2) 0.0295(6) Uani 1 1 d . . . . .
H4 H 0.5054 -0.2105 0.9516 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5559(3) -0.0921(2) 0.9401(3) 0.0346(7) Uani 1 1 d . . . . .
H5 H 0.6056 -0.1020 0.8889 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5452(3) -0.01290(19) 0.9779(2) 0.0311(6) Uani 1 1 d . . . . .
H6 H 0.5890 0.0305 0.9542 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4704(2) 0.00214(17) 1.0500(2) 0.0243(5) Uani 1 1 d . . . . .
C32 C 0.3771(2) 0.12578(15) 1.1056(2) 0.0223(5) Uani 1 1 d . . . . .
C33 C 0.3549(3) 0.15223(17) 1.2042(2) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.3965 0.1281 1.2691 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2726(3) 0.21351(18) 1.2094(2) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.2588 0.2314 1.2779 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2101(3) 0.24909(17) 1.1149(2) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.1553 0.2921 1.1187 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2285(2) 0.22092(15) 1.01359(19) 0.0208(4) Uani 1 1 d . . . . .
C37 C 0.3096(2) 0.15602(14) 1.00931(19) 0.0190(4) Uani 1 1 d . . . . .
C38 C -0.0616(2) 0.07613(16) 0.9769(2) 0.0274(5) Uani 1 1 d . . . . .
H7 H -0.1063 0.0953 0.9101 0.033 Uiso 1 1 calc R U . . .
C39 C -0.0655(3) 0.11788(16) 1.0725(2) 0.0299(6) Uani 1 1 d . . . . .
H8 H -0.1107 0.1668 1.0704 0.036 Uiso 1 1 calc R U . . .
C40 C -0.0041(2) 0.08872(16) 1.1706(2) 0.0270(5) Uani 1 1 d . . . . .
H9 H -0.0092 0.1168 1.2356 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1196(3) -0.14204(16) 0.8243(2) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.0759 -0.1834 0.8527 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2064(3) -0.16330(16) 0.7646(2) 0.0292(6) Uani 1 1 d . . . . .
H18 H 0.2236 -0.2192 0.7547 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2675(3) -0.10335(15) 0.7199(2) 0.0266(5) Uani 1 1 d . . . . .
H19 H 0.3237 -0.1184 0.6767 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2468(2) -0.02018(15) 0.7382(2) 0.0221(5) Uani 1 1 d . . . . .
C45 C 0.2908(2) 0.04626(15) 0.6793(2) 0.0223(5) Uani 1 1 d . . . . .
C46 C 0.3221(3) 0.05341(16) 0.5758(2) 0.0267(5) Uani 1 1 d . . . . .
H20 H 0.3423 0.0099 0.5327 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3176(3) 0.13592(16) 0.5491(2) 0.0256(5) Uani 1 1 d . . . . .
H21 H 0.3344 0.1590 0.4843 0.031 Uiso 1 1 calc R U . . .
C48 C 0.2834(2) 0.17967(15) 0.6359(2) 0.0209(4) Uani 1 1 d . . . . .
C49 C 0.1635(2) 0.31729(16) 0.4596(2) 0.0235(5) Uani 1 1 d . . . . .
C50 C 0.1746(3) 0.37304(16) 0.3790(2) 0.0249(5) Uani 1 1 d . . . . .
H22 H 0.1189 0.3713 0.3124 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4254(3) 0.38472(18) 0.6794(2) 0.0291(5) Uani 1 1 d . . . . .
H34 H 0.4832 0.4280 0.6744 0.044 Uiso 1 1 calc R U . . .
H35 H 0.4667 0.3321 0.6912 0.044 Uiso 1 1 calc R U . . .
H36 H 0.3855 0.3961 0.7402 0.044 Uiso 1 1 calc R U . . .
C52 C 0.1852(2) 0.26347(14) 0.9123(2) 0.0207(4) Uani 1 1 d . . . . .
C53 C 0.1560(2) 0.34685(15) 0.8859(2) 0.0242(5) Uani 1 1 d . . . . .
H23 H 0.1369 0.3876 0.9336 0.029 Uiso 1 1 calc R U . . .
C54 C 0.1609(2) 0.35670(15) 0.7782(2) 0.0242(5) Uani 1 1 d . . . . .
H24 H 0.1451 0.4059 0.7379 0.029 Uiso 1 1 calc R U . . .
N6 N 0.27583(19) 0.12242(12) 0.71556(16) 0.0194(4) Uani 1 1 d . . . . .
C56 C 0.1324(2) -0.10396(16) 1.4249(2) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.1245 -0.1248 1.4937 0.030 Uiso 1 1 calc R U . . .
C57 C 0.1724(2) -0.33408(15) 1.4402(2) 0.0221(5) Uani 1 1 d . . . . .
C58 C 0.1776(2) -0.38428(16) 1.5306(2) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.1197 -0.4262 1.5287 0.030 Uiso 1 1 calc R U . . .
C59 C 0.0731(3) -0.34554(19) 1.3439(2) 0.0315(6) Uani 1 1 d . . . . .
H37 H 0.0385 -0.2923 1.3201 0.047 Uiso 1 1 calc R U . . .
H38 H 0.0115 -0.3807 1.3642 0.047 Uiso 1 1 calc R U . . .
H39 H 0.1047 -0.3711 1.2848 0.047 Uiso 1 1 calc R U . . .
C60 C 0.4497(3) -0.20301(18) 1.5356(2) 0.0303(6) Uani 1 1 d . . . . .
H40 H 0.4971 -0.1989 1.6091 0.045 Uiso 1 1 calc R U . . .
H41 H 0.4155 -0.1495 1.5128 0.045 Uiso 1 1 calc R U . . .
H42 H 0.5008 -0.2209 1.4857 0.045 Uiso 1 1 calc R U . . .
C64 C 0.2987(2) -0.23907(15) 1.2575(2) 0.0209(4) Uani 1 1 d . . . . .
C63 C 0.0797(2) -0.03326(16) 1.3765(2) 0.0255(5) Uani 1 1 d . . . . .
H12 H 0.0302 0.0035 1.4062 0.031 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
C61 C1 1.495(4) . ?
C61 H25 0.9800 . ?
C61 H26 0.9800 . ?
C61 H27 0.9800 . ?
O2 C7 1.358(3) . ?
O2 B4 1.467(3) . ?
O3 C10 1.354(3) . ?
O3 B3 1.462(3) . ?
O4 C23 1.351(3) . ?
O4 B4 1.462(3) . ?
O5 C37 1.355(3) . ?
O5 B3 1.463(3) . ?
C62 C49 1.504(4) . ?
C62 H28 0.9800 . ?
C62 H29 0.9800 . ?
C62 H30 0.9800 . ?
N1 C25 1.346(3) . ?
N1 C64 1.388(3) . ?
N1 B4 1.510(3) . ?
O7 C9 1.390(3) . ?
O7 C8 1.395(3) . ?
N3 C21 1.340(3) . ?
N3 C20 1.382(3) . ?
N3 B4 1.501(3) . ?
O6 C32 1.392(3) . ?
O6 C31 1.392(3) . ?
C1 C58 1.394(4) . ?
C1 C2 1.395(4) . ?
C2 C3 1.392(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.411(4) . ?
C3 C60 1.507(4) . ?
C4 C57 1.399(3) . ?
C4 C5 1.490(3) . ?
C5 C64 1.401(3) . ?
C5 C20 1.414(3) . ?
C7 C8 1.393(3) . ?
C7 C22 1.417(3) . ?
C8 C38 1.386(4) . ?
C9 C41 1.386(3) . ?
C9 C10 1.393(3) . ?
C10 C44 1.424(3) . ?
B3 N5 1.508(3) . ?
B3 N6 1.508(3) . ?
N5 C52 1.339(3) . ?
N5 C13 1.388(3) . ?
C13 C14 1.396(4) . ?
C13 C54 1.424(3) . ?
C14 C48 1.413(3) . ?
C14 C15 1.493(3) . ?
C15 C49 1.407(4) . ?
C15 C16 1.410(4) . ?
C16 C17 1.389(3) . ?
C16 C51 1.506(4) . ?
C17 C18 1.390(4) . ?
C17 H13 0.9500 . ?
C18 C50 1.397(4) . ?
C18 C19 1.502(4) . ?
C19 H31 0.9800 . ?
C19 H32 0.9800 . ?
C19 H33 0.9800 . ?
C20 C56 1.412(3) . ?
C21 C63 1.423(3) . ?
C21 C22 1.458(4) . ?
C22 C40 1.404(3) . ?
C23 C31 1.403(4) . ?
C23 C24 1.416(4) . ?
C24 C28 1.409(3) . ?
C24 C25 1.454(4) . ?
C25 C27 1.427(3) . ?
C26 C27 1.384(4) . ?
C26 C64 1.427(3) . ?
C26 H2 0.9500 . ?
C27 H3 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H4 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H5 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H6 0.9500 . ?
C32 C33 1.382(4) . ?
C32 C37 1.396(3) . ?
C33 C34 1.385(4) . ?
C33 H14 0.9500 . ?
C34 C35 1.393(4) . ?
C34 H15 0.9500 . ?
C35 C36 1.408(3) . ?
C35 H16 0.9500 . ?
C36 C37 1.418(3) . ?
C36 C52 1.454(3) . ?
C38 C39 1.391(4) . ?
C38 H7 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H8 0.9500 . ?
C40 H9 0.9500 . ?
C41 C42 1.398(4) . ?
C41 H17 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H18 0.9500 . ?
C43 C44 1.408(3) . ?
C43 H19 0.9500 . ?
C44 C45 1.458(3) . ?
C45 N6 1.349(3) . ?
C45 C46 1.419(4) . ?
C46 C47 1.391(4) . ?
C46 H20 0.9500 . ?
C47 C48 1.421(3) . ?
C47 H21 0.9500 . ?
C48 N6 1.387(3) . ?
C49 C50 1.388(4) . ?
C50 H22 0.9500 . ?
C51 H34 0.9800 . ?
C51 H35 0.9800 . ?
C51 H36 0.9800 . ?
C52 C53 1.429(3) . ?
C53 C54 1.377(4) . ?
C53 H23 0.9500 . ?
C54 H24 0.9500 . ?
C56 C63 1.390(4) . ?
C56 H10 0.9500 . ?
C57 C58 1.395(4) . ?
C57 C59 1.505(4) . ?
C58 H11 0.9500 . ?
C59 H37 0.9800 . ?
C59 H38 0.9800 . ?
C59 H39 0.9800 . ?
C60 H40 0.9800 . ?
C60 H41 0.9800 . ?
C60 H42 0.9800 . ?
C63 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C61 H25 109.5 . . ?
C1 C61 H26 109.5 . . ?
H25 C61 H26 109.5 . . ?
C1 C61 H27 109.5 . . ?
H25 C61 H27 109.5 . . ?
H26 C61 H27 109.5 . . ?
C7 O2 B4 113.72(19) . . ?
C10 O3 B3 114.76(19) . . ?
C23 O4 B4 115.5(2) . . ?
C37 O5 B3 114.26(19) . . ?
C49 C62 H28 109.5 . . ?
C49 C62 H29 109.5 . . ?
H28 C62 H29 109.5 . . ?
C49 C62 H30 109.5 . . ?
H28 C62 H30 109.5 . . ?
H29 C62 H30 109.5 . . ?
C25 N1 C64 109.9(2) . . ?
C25 N1 B4 121.7(2) . . ?
C64 N1 B4 126.4(2) . . ?
C9 O7 C8 121.55(19) . . ?
C21 N3 C20 110.5(2) . . ?
C21 N3 B4 121.5(2) . . ?
C20 N3 B4 127.4(2) . . ?
C32 O6 C31 123.4(2) . . ?
C58 C1 C2 117.9(2) . . ?
C58 C1 C61 121.8(2) . . ?
C2 C1 C61 120.3(2) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H1 119.0 . . ?
C1 C2 H1 119.0 . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 C60 120.1(2) . . ?
C4 C3 C60 121.2(2) . . ?
C57 C4 C3 120.6(2) . . ?
C57 C4 C5 119.8(2) . . ?
C3 C4 C5 119.6(2) . . ?
C64 C5 C20 119.8(2) . . ?
C64 C5 C4 121.2(2) . . ?
C20 C5 C4 118.9(2) . . ?
O4 B4 O2 109.7(2) . . ?
O4 B4 N3 111.8(2) . . ?
O2 B4 N3 107.4(2) . . ?
O4 B4 N1 107.4(2) . . ?
O2 B4 N1 113.8(2) . . ?
N3 B4 N1 106.8(2) . . ?
O2 C7 C8 117.3(2) . . ?
O2 C7 C22 123.2(2) . . ?
C8 C7 C22 119.3(2) . . ?
C38 C8 C7 120.8(2) . . ?
C38 C8 O7 118.9(2) . . ?
C7 C8 O7 119.8(2) . . ?
C41 C9 O7 118.5(2) . . ?
C41 C9 C10 120.9(2) . . ?
O7 C9 C10 120.1(2) . . ?
O3 C10 C9 118.0(2) . . ?
O3 C10 C44 122.5(2) . . ?
C9 C10 C44 119.3(2) . . ?
O3 B3 O5 110.11(19) . . ?
O3 B3 N5 113.5(2) . . ?
O5 B3 N5 107.0(2) . . ?
O3 B3 N6 107.3(2) . . ?
O5 B3 N6 112.6(2) . . ?
N5 B3 N6 106.33(19) . . ?
C52 N5 C13 110.5(2) . . ?
C52 N5 B3 121.6(2) . . ?
C13 N5 B3 126.9(2) . . ?
N5 C13 C14 119.9(2) . . ?
N5 C13 C54 105.7(2) . . ?
C14 C13 C54 133.0(2) . . ?
C13 C14 C48 119.7(2) . . ?
C13 C14 C15 120.5(2) . . ?
C48 C14 C15 119.8(2) . . ?
C49 C15 C16 120.1(2) . . ?
C49 C15 C14 120.6(2) . . ?
C16 C15 C14 119.3(2) . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 C51 119.8(2) . . ?
C15 C16 C51 121.2(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H13 118.9 . . ?
C18 C17 H13 118.9 . . ?
C17 C18 C50 118.0(2) . . ?
C17 C18 C19 120.6(3) . . ?
C50 C18 C19 121.4(3) . . ?
C18 C19 H31 109.5 . . ?
C18 C19 H32 109.5 . . ?
H31 C19 H32 109.5 . . ?
C18 C19 H33 109.5 . . ?
H31 C19 H33 109.5 . . ?
H32 C19 H33 109.5 . . ?
N3 C20 C56 106.6(2) . . ?
N3 C20 C5 119.3(2) . . ?
C56 C20 C5 133.2(2) . . ?
N3 C21 C63 107.9(2) . . ?
N3 C21 C22 116.8(2) . . ?
C63 C21 C22 133.6(2) . . ?
C40 C22 C7 119.0(2) . . ?
C40 C22 C21 124.2(2) . . ?
C7 C22 C21 115.9(2) . . ?
O4 C23 C31 117.1(2) . . ?
O4 C23 C24 123.4(2) . . ?
C31 C23 C24 119.3(2) . . ?
C28 C24 C23 119.2(2) . . ?
C28 C24 C25 123.4(2) . . ?
C23 C24 C25 115.8(2) . . ?
N1 C25 C27 108.4(2) . . ?
N1 C25 C24 117.0(2) . . ?
C27 C25 C24 131.6(2) . . ?
C27 C26 C64 108.1(2) . . ?
C27 C26 H2 125.9 . . ?
C64 C26 H2 125.9 . . ?
C26 C27 C25 106.7(2) . . ?
C26 C27 H3 126.6 . . ?
C25 C27 H3 126.6 . . ?
C29 C28 C24 119.9(3) . . ?
C29 C28 H4 120.1 . . ?
C24 C28 H4 120.1 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H5 119.5 . . ?
C30 C29 H5 119.5 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H6 120.1 . . ?
C29 C30 H6 120.1 . . ?
C30 C31 O6 119.0(2) . . ?
C30 C31 C23 120.8(3) . . ?
O6 C31 C23 119.5(2) . . ?
C33 C32 O6 119.8(2) . . ?
C33 C32 C37 120.1(2) . . ?
O6 C32 C37 119.5(2) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H14 119.6 . . ?
C34 C33 H14 119.6 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H15 119.8 . . ?
C35 C34 H15 119.8 . . ?
C34 C35 C36 119.6(2) . . ?
C34 C35 H16 120.2 . . ?
C36 C35 H16 120.2 . . ?
C35 C36 C37 119.5(2) . . ?
C35 C36 C52 123.4(2) . . ?
C37 C36 C52 116.2(2) . . ?
O5 C37 C32 117.4(2) . . ?
O5 C37 C36 123.0(2) . . ?
C32 C37 C36 119.3(2) . . ?
C8 C38 C39 119.9(2) . . ?
C8 C38 H7 120.1 . . ?
C39 C38 H7 120.1 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H8 119.8 . . ?
C38 C39 H8 119.8 . . ?
C39 C40 C22 120.4(2) . . ?
C39 C40 H9 119.8 . . ?
C22 C40 H9 119.8 . . ?
C9 C41 C42 119.8(2) . . ?
C9 C41 H17 120.1 . . ?
C42 C41 H17 120.1 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H18 119.8 . . ?
C41 C42 H18 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H19 119.8 . . ?
C44 C43 H19 119.8 . . ?
C43 C44 C10 118.9(2) . . ?
C43 C44 C45 123.6(2) . . ?
C10 C44 C45 116.8(2) . . ?
N6 C45 C46 107.7(2) . . ?
N6 C45 C44 116.1(2) . . ?
C46 C45 C44 134.3(2) . . ?
C47 C46 C45 107.3(2) . . ?
C47 C46 H20 126.3 . . ?
C45 C46 H20 126.3 . . ?
C46 C47 C48 107.9(2) . . ?
C46 C47 H21 126.1 . . ?
C48 C47 H21 126.1 . . ?
N6 C48 C14 119.4(2) . . ?
N6 C48 C47 106.2(2) . . ?
C14 C48 C47 133.3(2) . . ?
C50 C49 C15 118.9(2) . . ?
C50 C49 C62 120.0(2) . . ?
C15 C49 C62 121.1(2) . . ?
C49 C50 C18 122.0(2) . . ?
C49 C50 H22 119.0 . . ?
C18 C50 H22 119.0 . . ?
C16 C51 H34 109.5 . . ?
C16 C51 H35 109.5 . . ?
H34 C51 H35 109.5 . . ?
C16 C51 H36 109.5 . . ?
H34 C51 H36 109.5 . . ?
H35 C51 H36 109.5 . . ?
N5 C52 C53 108.0(2) . . ?
N5 C52 C36 116.7(2) . . ?
C53 C52 C36 133.3(2) . . ?
C54 C53 C52 106.8(2) . . ?
C54 C53 H23 126.6 . . ?
C52 C53 H23 126.6 . . ?
C53 C54 C13 108.5(2) . . ?
C53 C54 H24 125.7 . . ?
C13 C54 H24 125.7 . . ?
C45 N6 C48 110.6(2) . . ?
C45 N6 B3 121.6(2) . . ?
C48 N6 B3 127.1(2) . . ?
C63 C56 C20 107.8(2) . . ?
C63 C56 H10 126.1 . . ?
C20 C56 H10 126.1 . . ?
C58 C57 C4 118.6(2) . . ?
C58 C57 C59 119.4(2) . . ?
C4 C57 C59 122.0(2) . . ?
C1 C58 C57 122.2(2) . . ?
C1 C58 H11 118.9 . . ?
C57 C58 H11 118.9 . . ?
C57 C59 H37 109.5 . . ?
C57 C59 H38 109.5 . . ?
H37 C59 H38 109.5 . . ?
C57 C59 H39 109.5 . . ?
H37 C59 H39 109.5 . . ?
H38 C59 H39 109.5 . . ?
C3 C60 H40 109.5 . . ?
C3 C60 H41 109.5 . . ?
H40 C60 H41 109.5 . . ?
C3 C60 H42 109.5 . . ?
H40 C60 H42 109.5 . . ?
H41 C60 H42 109.5 . . ?
N1 C64 C5 120.0(2) . . ?
N1 C64 C26 106.4(2) . . ?
C5 C64 C26 131.9(2) . . ?
C56 C63 C21 106.9(2) . . ?
C56 C63 H12 126.6 . . ?
C21 C63 H12 126.6 . . ?

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
C58 C1 C2 C3 -0.7(4) . . . . ?
C61 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C60 -175.7(2) . . . . ?
C2 C3 C4 C57 -2.3(4) . . . . ?
C60 C3 C4 C57 175.8(2) . . . . ?
C2 C3 C4 C5 175.7(2) . . . . ?
C60 C3 C4 C5 -6.1(4) . . . . ?
C57 C4 C5 C64 -83.3(3) . . . . ?
C3 C4 C5 C64 98.6(3) . . . . ?
C57 C4 C5 C20 96.4(3) . . . . ?
C3 C4 C5 C20 -81.6(3) . . . . ?
C23 O4 B4 O2 -77.7(2) . . . . ?
C23 O4 B4 N3 163.3(2) . . . . ?
C23 O4 B4 N1 46.5(3) . . . . ?
C7 O2 B4 O4 -72.1(2) . . . . ?
C7 O2 B4 N3 49.7(3) . . . . ?
C7 O2 B4 N1 167.65(19) . . . . ?
C21 N3 B4 O4 76.7(3) . . . . ?
C20 N3 B4 O4 -113.9(3) . . . . ?
C21 N3 B4 O2 -43.6(3) . . . . ?
C20 N3 B4 O2 125.7(2) . . . . ?
C21 N3 B4 N1 -166.1(2) . . . . ?
C20 N3 B4 N1 3.2(3) . . . . ?
C25 N1 B4 O4 -41.2(3) . . . . ?
C64 N1 B4 O4 121.3(2) . . . . ?
C25 N1 B4 O2 80.4(3) . . . . ?
C64 N1 B4 O2 -117.2(3) . . . . ?
C25 N1 B4 N3 -161.3(2) . . . . ?
C64 N1 B4 N3 1.1(3) . . . . ?
B4 O2 C7 C8 158.2(2) . . . . ?
B4 O2 C7 C22 -26.3(3) . . . . ?
O2 C7 C8 C38 179.6(2) . . . . ?
C22 C7 C8 C38 3.9(4) . . . . ?
O2 C7 C8 O7 7.8(3) . . . . ?
C22 C7 C8 O7 -167.9(2) . . . . ?
C9 O7 C8 C38 125.9(3) . . . . ?
C9 O7 C8 C7 -62.1(3) . . . . ?
C8 O7 C9 C41 125.1(3) . . . . ?
C8 O7 C9 C10 -62.7(3) . . . . ?
B3 O3 C10 C9 159.2(2) . . . . ?
B3 O3 C10 C44 -25.4(3) . . . . ?
C41 C9 C10 O3 -177.9(2) . . . . ?
O7 C9 C10 O3 10.1(3) . . . . ?
C41 C9 C10 C44 6.5(4) . . . . ?
O7 C9 C10 C44 -165.5(2) . . . . ?
C10 O3 B3 O5 -73.8(2) . . . . ?
C10 O3 B3 N5 166.3(2) . . . . ?
C10 O3 B3 N6 49.1(3) . . . . ?
C37 O5 B3 O3 -74.3(2) . . . . ?
C37 O5 B3 N5 49.5(2) . . . . ?
C37 O5 B3 N6 165.95(19) . . . . ?
O3 B3 N5 C52 78.2(3) . . . . ?
O5 B3 N5 C52 -43.5(3) . . . . ?
N6 B3 N5 C52 -164.1(2) . . . . ?
O3 B3 N5 C13 -114.3(3) . . . . ?
O5 B3 N5 C13 124.0(2) . . . . ?
N6 B3 N5 C13 3.5(3) . . . . ?
C52 N5 C13 C14 161.0(2) . . . . ?
B3 N5 C13 C14 -7.7(4) . . . . ?
C52 N5 C13 C54 -7.3(3) . . . . ?
B3 N5 C13 C54 -176.0(2) . . . . ?
N5 C13 C14 C48 4.4(4) . . . . ?
C54 C13 C14 C48 169.0(3) . . . . ?
N5 C13 C14 C15 -174.9(2) . . . . ?
C54 C13 C14 C15 -10.3(4) . . . . ?
C13 C14 C15 C49 -105.2(3) . . . . ?
C48 C14 C15 C49 75.5(3) . . . . ?
C13 C14 C15 C16 76.9(3) . . . . ?
C48 C14 C15 C16 -102.4(3) . . . . ?
C49 C15 C16 C17 -1.4(4) . . . . ?
C14 C15 C16 C17 176.5(2) . . . . ?
C49 C15 C16 C51 -177.5(2) . . . . ?
C14 C15 C16 C51 0.5(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C51 C16 C17 C18 175.6(2) . . . . ?
C16 C17 C18 C50 2.6(4) . . . . ?
C16 C17 C18 C19 -176.3(3) . . . . ?
C21 N3 C20 C56 -5.4(3) . . . . ?
B4 N3 C20 C56 -175.7(2) . . . . ?
C21 N3 C20 C5 165.5(2) . . . . ?
B4 N3 C20 C5 -4.8(4) . . . . ?
C64 C5 C20 N3 1.7(4) . . . . ?
C4 C5 C20 N3 -178.1(2) . . . . ?
C64 C5 C20 C56 169.7(3) . . . . ?
C4 C5 C20 C56 -10.1(4) . . . . ?
C20 N3 C21 C63 6.0(3) . . . . ?
B4 N3 C21 C63 176.9(2) . . . . ?
C20 N3 C21 C22 -161.1(2) . . . . ?
B4 N3 C21 C22 9.8(3) . . . . ?
O2 C7 C22 C40 -179.9(2) . . . . ?
C8 C7 C22 C40 -4.4(4) . . . . ?
O2 C7 C22 C21 -10.1(3) . . . . ?
C8 C7 C22 C21 165.4(2) . . . . ?
N3 C21 C22 C40 -172.3(2) . . . . ?
C63 C21 C22 C40 24.7(4) . . . . ?
N3 C21 C22 C7 18.4(3) . . . . ?
C63 C21 C22 C7 -144.5(3) . . . . ?
B4 O4 C23 C31 163.1(2) . . . . ?
B4 O4 C23 C24 -23.2(3) . . . . ?
O4 C23 C24 C28 -178.4(2) . . . . ?
C31 C23 C24 C28 -4.9(4) . . . . ?
O4 C23 C24 C25 -12.0(4) . . . . ?
C31 C23 C24 C25 161.6(2) . . . . ?
C64 N1 C25 C27 7.0(3) . . . . ?
B4 N1 C25 C27 172.1(2) . . . . ?
C64 N1 C25 C24 -155.9(2) . . . . ?
B4 N1 C25 C24 9.2(4) . . . . ?
C28 C24 C25 N1 -175.5(3) . . . . ?
C23 C24 C25 N1 18.7(3) . . . . ?
C28 C24 C25 C27 26.4(5) . . . . ?
C23 C24 C25 C27 -139.4(3) . . . . ?
C64 C26 C27 C25 0.6(3) . . . . ?
N1 C25 C27 C26 -4.7(3) . . . . ?
C24 C25 C27 C26 154.8(3) . . . . ?
C23 C24 C28 C29 1.3(4) . . . . ?
C25 C24 C28 C29 -164.1(3) . . . . ?
C24 C28 C29 C30 2.1(5) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C29 C30 C31 O6 168.5(3) . . . . ?
C29 C30 C31 C23 -1.9(4) . . . . ?
C32 O6 C31 C30 129.8(3) . . . . ?
C32 O6 C31 C23 -59.8(3) . . . . ?
O4 C23 C31 C30 179.2(2) . . . . ?
C24 C23 C31 C30 5.2(4) . . . . ?
O4 C23 C31 O6 8.9(3) . . . . ?
C24 C23 C31 O6 -165.1(2) . . . . ?
C31 O6 C32 C33 125.8(3) . . . . ?
C31 O6 C32 C37 -62.7(3) . . . . ?
O6 C32 C33 C34 166.2(2) . . . . ?
C37 C32 C33 C34 -5.2(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 1.7(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C34 C35 C36 C52 -168.1(3) . . . . ?
B3 O5 C37 C32 159.5(2) . . . . ?
B3 O5 C37 C36 -26.6(3) . . . . ?
C33 C32 C37 O5 -178.3(2) . . . . ?
O6 C32 C37 O5 10.3(3) . . . . ?
C33 C32 C37 C36 7.5(4) . . . . ?
O6 C32 C37 C36 -163.9(2) . . . . ?
C35 C36 C37 O5 -179.2(2) . . . . ?
C52 C36 C37 O5 -9.5(3) . . . . ?
C35 C36 C37 C32 -5.3(4) . . . . ?
C52 C36 C37 C32 164.3(2) . . . . ?
C7 C8 C38 C39 -0.5(4) . . . . ?
O7 C8 C38 C39 171.4(2) . . . . ?
C8 C38 C39 C40 -2.3(4) . . . . ?
C38 C39 C40 C22 1.8(4) . . . . ?
C7 C22 C40 C39 1.6(4) . . . . ?
C21 C22 C40 C39 -167.3(3) . . . . ?
O7 C9 C41 C42 169.5(2) . . . . ?
C10 C9 C41 C42 -2.6(4) . . . . ?
C9 C41 C42 C43 -2.2(4) . . . . ?
C41 C42 C43 C44 2.9(4) . . . . ?
C42 C43 C44 C10 1.0(4) . . . . ?
C42 C43 C44 C45 -168.7(3) . . . . ?
O3 C10 C44 C43 178.9(2) . . . . ?
C9 C10 C44 C43 -5.7(4) . . . . ?
O3 C10 C44 C45 -10.7(4) . . . . ?
C9 C10 C44 C45 164.7(2) . . . . ?
C43 C44 C45 N6 -172.2(3) . . . . ?
C10 C44 C45 N6 18.0(3) . . . . ?
C43 C44 C45 C46 25.7(5) . . . . ?
C10 C44 C45 C46 -144.2(3) . . . . ?
N6 C45 C46 C47 -3.8(3) . . . . ?
C44 C45 C46 C47 159.4(3) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C13 C14 C48 N6 2.3(4) . . . . ?
C15 C14 C48 N6 -178.4(2) . . . . ?
C13 C14 C48 C47 168.7(3) . . . . ?
C15 C14 C48 C47 -12.1(4) . . . . ?
C46 C47 C48 N6 3.8(3) . . . . ?
C46 C47 C48 C14 -163.9(3) . . . . ?
C16 C15 C49 C50 1.0(4) . . . . ?
C14 C15 C49 C50 -176.9(2) . . . . ?
C16 C15 C49 C62 -178.8(2) . . . . ?
C14 C15 C49 C62 3.2(4) . . . . ?
C15 C49 C50 C18 1.2(4) . . . . ?
C62 C49 C50 C18 -178.9(2) . . . . ?
C17 C18 C50 C49 -3.0(4) . . . . ?
C19 C18 C50 C49 175.9(3) . . . . ?
C13 N5 C52 C53 7.1(3) . . . . ?
B3 N5 C52 C53 176.5(2) . . . . ?
C13 N5 C52 C36 -159.0(2) . . . . ?
B3 N5 C52 C36 10.4(3) . . . . ?
C35 C36 C52 N5 -173.2(2) . . . . ?
C37 C36 C52 N5 17.6(3) . . . . ?
C35 C36 C52 C53 25.0(4) . . . . ?
C37 C36 C52 C53 -144.2(3) . . . . ?
N5 C52 C53 C54 -4.0(3) . . . . ?
C36 C52 C53 C54 158.9(3) . . . . ?
C52 C53 C54 C13 -0.5(3) . . . . ?
N5 C13 C54 C53 4.7(3) . . . . ?
C14 C13 C54 C53 -161.5(3) . . . . ?
C46 C45 N6 C48 6.3(3) . . . . ?
C44 C45 N6 C48 -160.3(2) . . . . ?
C46 C45 N6 B3 177.2(2) . . . . ?
C44 C45 N6 B3 10.5(4) . . . . ?
C14 C48 N6 C45 163.4(2) . . . . ?
C47 C48 N6 C45 -6.3(3) . . . . ?
C14 C48 N6 B3 -6.8(4) . . . . ?
C47 C48 N6 B3 -176.5(2) . . . . ?
O3 B3 N6 C45 -43.5(3) . . . . ?
O5 B3 N6 C45 77.8(3) . . . . ?
N5 B3 N6 C45 -165.4(2) . . . . ?
O3 B3 N6 C48 125.7(2) . . . . ?
O5 B3 N6 C48 -113.0(3) . . . . ?
N5 B3 N6 C48 3.9(3) . . . . ?
N3 C20 C56 C63 2.6(3) . . . . ?
C5 C20 C56 C63 -166.5(3) . . . . ?
C3 C4 C57 C58 0.5(4) . . . . ?
C5 C4 C57 C58 -177.5(2) . . . . ?
C3 C4 C57 C59 179.6(2) . . . . ?
C5 C4 C57 C59 1.6(4) . . . . ?
C2 C1 C58 C57 -1.2(4) . . . . ?
C61 C1 C58 C57 178.2(3) . . . . ?
C4 C57 C58 C1 1.3(4) . . . . ?
C59 C57 C58 C1 -177.8(3) . . . . ?
C25 N1 C64 C5 160.3(2) . . . . ?
B4 N1 C64 C5 -3.8(4) . . . . ?
C25 N1 C64 C26 -6.6(3) . . . . ?
B4 N1 C64 C26 -170.7(2) . . . . ?
C20 C5 C64 N1 2.3(4) . . . . ?
C4 C5 C64 N1 -177.9(2) . . . . ?
C20 C5 C64 C26 165.3(3) . . . . ?
C4 C5 C64 C26 -14.9(4) . . . . ?
C27 C26 C64 N1 3.5(3) . . . . ?
C27 C26 C64 C5 -161.2(3) . . . . ?
C20 C56 C63 C21 0.9(3) . . . . ?
N3 C21 C63 C56 -4.2(3) . . . . ?
C22 C21 C63 C56 159.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H3 O5 0.95 2.47 3.379(3) 160.1 2_647

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_1224
_database_code_depnum_ccdc_archive 'CCDC 1486272'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H44 B2 Cl6 N4 O6'
_chemical_formula_weight         1175.33

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   27.3653(13)
_cell_length_b                   13.7830(7)
_cell_length_c                   31.7984(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.516(3)
_cell_angle_gamma                90
_cell_volume                     10912.3(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8676
_cell_measurement_theta_min      2.205
_cell_measurement_theta_max      28.436

_exptl_crystal_description       purple
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             4832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            446123
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.2498
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.829
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_full        23.255
_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             15669
_reflns_number_gt                9790
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)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         15669
_refine_ls_number_parameters     1462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2564
_refine_ls_wR_factor_gt          0.2289
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_restrained_S_all      1.522
_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
Cl14 Cl 0.27141(8) 0.37811(15) 0.28741(7) 0.0539(6) Uani 1 1 d . . . . .
Cl3 Cl 0.24136(8) 0.19313(16) 0.80400(7) 0.0594(6) Uani 1 1 d . . . . .
Cl4 Cl 0.50965(8) -0.04664(16) 0.44878(7) 0.0577(6) Uani 1 1 d . . . . .
Cl5 Cl 0.29320(9) 0.44168(19) 0.37961(7) 0.0703(7) Uani 1 1 d . . . . .
Cl6 Cl 0.47368(8) 0.29286(18) 0.88638(7) 0.0656(7) Uani 1 1 d . . . . .
Cl7 Cl 0.29213(9) 0.02519(15) 0.78453(8) 0.0672(7) Uani 1 1 d . . . . .
Cl8 Cl 0.46301(10) 0.18297(16) 0.96043(9) 0.0722(7) Uani 1 1 d . . . . .
Cl13 Cl 0.39775(9) -0.05084(18) 0.38589(9) 0.0820(8) Uani 1 1 d . . . . .
Cl1 Cl 0.32083(10) 0.56249(17) 0.31836(10) 0.0888(9) Uani 1 1 d . . . . .
Cl10 Cl 0.35631(9) 0.1736(2) 0.84457(11) 0.1033(11) Uani 1 1 d . . . . .
Cl11 Cl 0.52025(12) 0.3634(2) 0.97915(9) 0.1028(11) Uani 1 1 d . . . . .
Cl12 Cl 0.43947(15) -0.19250(19) 0.45885(11) 0.1076(11) Uani 1 1 d . . . . .
O00D O 0.51512(15) 0.0835(3) 0.66671(13) 0.0221(10) Uani 1 1 d . . . . .
O00E O 0.48530(15) 0.3029(3) 0.78529(13) 0.0218(10) Uani 1 1 d . . . . .
O00F O 0.49990(15) 0.0087(3) 0.72781(13) 0.0222(10) Uani 1 1 d . . . . .
O00G O 0.49657(15) 0.3778(3) 0.72219(13) 0.0233(10) Uani 1 1 d . . . . .
O00H O 0.26165(16) 0.4339(3) 0.46430(13) 0.0243(10) Uani 1 1 d . . . . .
O00I O 0.47898(16) 0.1030(3) 0.79486(13) 0.0256(10) Uani 1 1 d . . . . .
O00J O 0.24920(16) 0.3614(3) 0.52759(13) 0.0245(10) Uani 1 1 d . . . . .
O00K O 0.24661(15) 0.7223(3) 0.51464(13) 0.0231(10) Uani 1 1 d . . . . .
O00L O 0.23051(15) 0.6516(3) 0.57661(13) 0.0257(10) Uani 1 1 d . . . . .
O00M O 0.23644(16) 0.4567(3) 0.59866(13) 0.0285(11) Uani 1 1 d . . . . .
O00N O 0.50977(16) 0.2807(3) 0.65138(13) 0.0257(10) Uani 1 1 d . . . . .
O00O O 0.27098(17) 0.6311(3) 0.44884(14) 0.0288(11) Uani 1 1 d . . . . .
N00P N 0.56416(19) -0.0668(3) 0.70492(16) 0.0226(12) Uani 1 1 d . . . . .
N00Q N 0.5364(2) 0.4586(4) 0.79558(16) 0.0241(12) Uani 1 1 d . . . . .
N00R N 0.30586(19) 0.2824(3) 0.49279(16) 0.0232(12) Uani 1 1 d . . . . .
N00S N 0.20923(19) 0.2786(3) 0.45470(16) 0.0233(12) Uani 1 1 d . . . . .
N00T N 0.44039(19) 0.4530(3) 0.75741(16) 0.0241(12) Uani 1 1 d . . . . .
N00U N 0.47104(19) -0.0715(3) 0.65108(16) 0.0228(12) Uani 1 1 d . . . . .
N00V N 0.27391(19) 0.8063(3) 0.59079(16) 0.0239(12) Uani 1 1 d . . . . .
N00W N 0.1814(2) 0.8009(4) 0.53547(16) 0.0254(12) Uani 1 1 d . . . . .
C00X C 0.4628(2) 0.2271(4) 0.6420(2) 0.0233(15) Uani 1 1 d . . . . .
C00Y C 0.3277(2) 0.6655(4) 0.61911(19) 0.0228(15) Uani 1 1 d . . . . .
C00Z C 0.4661(2) 0.1266(4) 0.64605(19) 0.0221(15) Uani 1 1 d . . . . .
C010 C 0.1997(2) 0.3940(4) 0.5205(2) 0.0230(15) Uani 1 1 d . . . . .
C011 C 0.5307(2) 0.1020(4) 0.7964(2) 0.0234(15) Uani 1 1 d . . . . .
C012 C 0.6059(2) -0.0435(4) 0.7448(2) 0.0241(15) Uani 1 1 d . . . . .
C013 C 0.3126(2) 0.5791(5) 0.4827(2) 0.0248(15) Uani 1 1 d . . . . .
C014 C 0.5927(3) 0.3706(4) 0.7691(2) 0.0241(15) Uani 1 1 d . . . . .
C015 C 0.4835(3) 0.5909(4) 0.8052(2) 0.0263(15) Uani 1 1 d . . . . .
C016 C 0.3918(2) 0.4115(4) 0.7398(2) 0.0234(15) Uani 1 1 d . . . . .
C017 C 0.4379(2) 0.2560(4) 0.7602(2) 0.0256(15) Uani 1 1 d . . . . .
C018 C 0.3201(2) 0.7686(4) 0.6217(2) 0.0245(15) Uani 1 1 d . . . . .
C019 C 0.5401(2) -0.2971(4) 0.6338(2) 0.0251(15) Uani 1 1 d . . . . .
C01A C 0.2833(2) 0.5105(4) 0.6067(2) 0.0232(15) Uani 1 1 d . . . . .
C01B C 0.2622(2) 0.1461(4) 0.4447(2) 0.0260(15) Uani 1 1 d . . . . .
C01C C 0.5420(2) 0.0483(4) 0.7649(2) 0.0228(15) Uani 1 1 d . . . . .
C01D C 0.2638(2) 0.0560(4) 0.4185(2) 0.0255(15) Uani 1 1 d . . . . .
C01E C 0.2794(2) 0.6102(4) 0.5991(2) 0.0241(15) Uani 1 1 d . . . . .
C01F C 0.4175(2) 0.0712(4) 0.6245(2) 0.0235(15) Uani 1 1 d . . . . .
C01G C 0.3566(2) 0.4284(5) 0.5148(2) 0.0246(15) Uani 1 1 d . . . . .
C01H C 0.1406(2) 0.7805(5) 0.4934(2) 0.0265(15) Uani 1 1 d . . . . .
C01I C 0.4785(2) 0.6830(4) 0.8276(2) 0.0241(15) Uani 1 1 d . . . . .
C01J C 0.3092(2) 0.4785(4) 0.4882(2) 0.0232(15) Uani 1 1 d . . . . .
C01K C 0.5863(3) 0.4447(4) 0.7988(2) 0.0254(15) Uani 1 1 d . . . . .
C01L C 0.3090(2) 0.1912(4) 0.4756(2) 0.0234(15) Uani 1 1 d . . . . .
C01M C 0.5336(3) 0.5474(4) 0.8156(2) 0.0240(15) Uani 1 1 d . . . . .
C01N C 0.2648(3) 0.8959(4) 0.6068(2) 0.0250(15) Uani 1 1 d . . . . .
C01O C 0.2056(2) 0.6865(4) 0.4766(2) 0.0232(15) Uani 1 1 d . . . . .
C01P C 0.1940(2) 0.4489(4) 0.5553(2) 0.0253(15) Uani 1 1 d . . . . .
C01Q C 0.4256(2) -0.0322(4) 0.6215(2) 0.0239(15) Uani 1 1 d . . . . .
C01R C 0.5872(3) 0.5838(5) 0.8366(2) 0.0289(16) Uani 1 1 d . . . . .
H61 H 0.5986 0.6412 0.8546 0.035 Uiso 1 1 calc R U . . .
C01S C 0.5723(3) 0.1456(4) 0.8334(2) 0.0267(16) Uani 1 1 d . . . . .
H62 H 0.5642 0.1845 0.8544 0.032 Uiso 1 1 calc R U . . .
C01T C 0.3108(3) 0.9168(5) 0.6469(2) 0.0283(16) Uani 1 1 d . . . . .
H37 H 0.3170 0.9750 0.6643 0.034 Uiso 1 1 calc R U . . .
C01U C 0.6198(3) 0.5198(4) 0.8257(2) 0.0262(15) Uani 1 1 d . . . . .
H63 H 0.6574 0.5257 0.8347 0.031 Uiso 1 1 calc R U . . .
C01V C 0.4326(2) -0.1816(5) 0.5951(2) 0.0263(15) Uani 1 1 d . . . . .
H64 H 0.4255 -0.2398 0.5775 0.032 Uiso 1 1 calc R U . . .
C01W C 0.5311(2) -0.2029(4) 0.6537(2) 0.0237(15) Uani 1 1 d . . . . .
C01X C 0.1595(3) 0.1514(4) 0.4165(2) 0.0261(15) Uani 1 1 d . . . . .
H38 H 0.1484 0.0930 0.3993 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.3891(3) 0.1053(5) 0.7377(2) 0.0305(16) Uani 1 1 d . . . . .
H95 H 0.3887 0.0364 0.7386 0.037 Uiso 1 1 calc R U . . .
C01Z C 0.3316(3) 0.4654(5) 0.6274(2) 0.0294(16) Uani 1 1 d . . . . .
H52 H 0.3330 0.3969 0.6309 0.035 Uiso 1 1 calc R U . . .
C020 C 0.5382(2) -0.3860(4) 0.6540(2) 0.0264(15) Uani 1 1 d . . . . .
C021 C 0.5466(2) 0.3435(4) 0.7297(2) 0.0251(15) Uani 1 1 d . . . . .
C022 C 0.3549(3) 0.3235(5) 0.5106(2) 0.0275(16) Uani 1 1 d . . . . .
C023 C 0.5522(3) 0.2890(4) 0.6952(2) 0.0271(16) Uani 1 1 d . . . . .
C024 C 0.1527(2) 0.3677(4) 0.4813(2) 0.0257(15) Uani 1 1 d . . . . .
C025 C 0.1595(2) 0.2923(4) 0.4526(2) 0.0243(15) Uani 1 1 d . . . . .
C026 C 0.2120(2) 0.1893(4) 0.4352(2) 0.0240(15) Uani 1 1 d . . . . .
C027 C 0.5739(2) -0.1545(4) 0.6887(2) 0.0249(15) Uani 1 1 d . . . . .
C028 C 0.4674(2) 0.6768(5) 0.8671(2) 0.0255(15) Uani 1 1 d . . . . .
C029 C 0.3454(3) 0.8400(5) 0.6567(2) 0.0329(17) Uani 1 1 d . . . . .
H39 H 0.3797 0.8350 0.6820 0.039 Uiso 1 1 calc R U . . .
C02A C 0.1271(2) 0.2134(5) 0.4274(2) 0.0267(15) Uani 1 1 d . . . . .
H40 H 0.0899 0.2050 0.4195 0.032 Uiso 1 1 calc R U . . .
C02B C 0.2133(3) 0.9359(4) 0.5880(2) 0.0266(15) Uani 1 1 d . . . . .
C02C C 0.3685(2) 0.1183(4) 0.6050(2) 0.0264(15) Uani 1 1 d . . . . .
H65 H 0.3362 0.0818 0.5914 0.032 Uiso 1 1 calc R U . . .
C02D C 0.4799(2) -0.1614(4) 0.6352(2) 0.0248(15) Uani 1 1 d . . . . .
C02E C 0.3985(3) -0.1021(5) 0.5858(2) 0.0285(16) Uani 1 1 d . . . . .
H66 H 0.3642 -0.0953 0.5608 0.034 Uiso 1 1 calc R U . . .
C02F C 0.4749(2) 0.8585(5) 0.8303(2) 0.0277(16) Uani 1 1 d . . . . .
H93 H 0.4769 0.9199 0.8175 0.033 Uiso 1 1 calc R U . . .
C02G C 0.2578(3) -0.0368(4) 0.4349(2) 0.0288(16) Uani 1 1 d . . . . .
C02H C 0.3665(2) 0.2186(5) 0.6052(2) 0.0269(15) Uani 1 1 d . . . . .
H67 H 0.3329 0.2510 0.5933 0.032 Uiso 1 1 calc R U . . .
C02I C 0.5493(2) -0.2927(5) 0.5933(2) 0.0289(16) Uani 1 1 d . . . . .
C02J C 0.3423(3) 0.2562(5) 0.7102(2) 0.0290(16) Uani 1 1 d . . . . .
H96 H 0.3099 0.2905 0.6932 0.035 Uiso 1 1 calc R U . . .
C02K C 0.3928(3) 0.2539(5) 0.5105(2) 0.0286(16) Uani 1 1 d . . . . .
H41 H 0.4307 0.2614 0.5234 0.034 Uiso 1 1 calc R U . . .
C02L C 0.3766(2) 0.6182(5) 0.6403(2) 0.0282(16) Uani 1 1 d . . . . .
H53 H 0.4088 0.6551 0.6528 0.034 Uiso 1 1 calc R U . . .
C02M C 0.5963(2) 0.0310(4) 0.7730(2) 0.0247(15) Uani 1 1 d . . . . .
C02N C 0.3901(2) 0.3068(4) 0.7341(2) 0.0236(15) Uani 1 1 d . . . . .
C02O C 0.4054(3) 0.4797(5) 0.5386(2) 0.0305(16) Uani 1 1 d . . . . .
H54 H 0.4372 0.4455 0.5572 0.037 Uiso 1 1 calc R U . . .
C02P C 0.1512(3) 0.7071(4) 0.4658(2) 0.0272(16) Uani 1 1 d . . . . .
C02Q C 0.1199(3) 0.9193(5) 0.5199(2) 0.0309(16) Uani 1 1 d . . . . .
H42 H 0.1019 0.9765 0.5224 0.037 Uiso 1 1 calc R U . . .
C02R C 0.2040(2) 1.0297(5) 0.6081(2) 0.0283(16) Uani 1 1 d . . . . .
C02S C 0.3539(3) 0.4830(5) 0.7388(2) 0.0277(16) Uani 1 1 d . . . . .
H68 H 0.3160 0.4755 0.7258 0.033 Uiso 1 1 calc R U . . .
C02T C 0.1443(3) 0.4839(5) 0.5494(2) 0.0303(16) Uani 1 1 d . . . . .
H55 H 0.1410 0.5224 0.5729 0.036 Uiso 1 1 calc R U . . .
C02U C 0.4141(3) 0.2722(5) 0.6229(2) 0.0283(16) Uani 1 1 d . . . . .
H69 H 0.4125 0.3410 0.6216 0.034 Uiso 1 1 calc R U . . .
C02V C 0.1006(2) 0.8523(5) 0.4845(2) 0.0292(16) Uani 1 1 d . . . . .
H43 H 0.0666 0.8541 0.4588 0.035 Uiso 1 1 calc R U . . .
C02W C 0.1714(2) 0.8879(4) 0.5521(2) 0.0274(15) Uani 1 1 d . . . . .
C02X C 0.3819(3) 0.5651(5) 0.7601(2) 0.0304(16) Uani 1 1 d . . . . .
H70 H 0.3669 0.6238 0.7650 0.036 Uiso 1 1 calc R U . . .
C02Y C 0.4820(2) 0.7738(5) 0.8089(2) 0.0285(16) Uani 1 1 d . . . . .
C02Z C 0.1913(2) 1.2014(5) 0.6493(2) 0.0302(16) Uani 1 1 d . . . . .
C030 C 0.4650(2) 0.8542(5) 0.8694(2) 0.0310(16) Uani 1 1 d . . . . .
C031 C 0.2181(2) 0.6334(4) 0.4447(2) 0.0269(16) Uani 1 1 d . . . . .
C032 C 0.6253(3) 0.1332(5) 0.8403(2) 0.0303(16) Uani 1 1 d . . . . .
H71 H 0.6533 0.1647 0.8653 0.036 Uiso 1 1 calc R U . . .
C033 C 0.6371(2) 0.0755(4) 0.8110(2) 0.0272(16) Uani 1 1 d . . . . .
H72 H 0.6736 0.0654 0.8164 0.033 Uiso 1 1 calc R U . . .
C034 C 0.6471(3) 0.2749(5) 0.7415(2) 0.0341(17) Uani 1 1 d . . . . .
H98 H 0.6810 0.2478 0.7464 0.041 Uiso 1 1 calc R U . . .
C035 C 0.4616(2) 0.7631(5) 0.8877(2) 0.0308(16) Uani 1 1 d . . . . .
H94 H 0.4553 0.7599 0.9148 0.037 Uiso 1 1 calc R U . . .
C036 C 0.2713(2) 0.0656(4) 0.3782(2) 0.0261(15) Uani 1 1 d . . . . .
C037 C 0.6266(3) -0.1826(5) 0.7185(2) 0.0335(17) Uani 1 1 d . . . . .
H73 H 0.6448 -0.2388 0.7153 0.040 Uiso 1 1 calc R U . . .
C038 C 0.4065(3) 0.5782(5) 0.5346(2) 0.0329(17) Uani 1 1 d . . . . .
H56 H 0.4387 0.6129 0.5514 0.040 Uiso 1 1 calc R U . . .
C039 C 0.5508(2) -0.4693(5) 0.5919(2) 0.0288(16) Uani 1 1 d . . . . .
C03A C 0.4365(2) 0.1554(4) 0.7628(2) 0.0251(15) Uani 1 1 d . . . . .
C03B C 0.2701(3) -0.0181(5) 0.3527(2) 0.0336(17) Uani 1 1 d . . . . .
H44 H 0.2739 -0.0117 0.3245 0.040 Uiso 1 1 calc R U . . .
C03C C 0.0989(3) 0.4634(5) 0.5094(2) 0.0343(17) Uani 1 1 d . . . . .
H57 H 0.0652 0.4909 0.5049 0.041 Uiso 1 1 calc R U . . .
C03D C 0.3423(3) 0.1561(5) 0.7113(2) 0.0349(17) Uani 1 1 d . . . . .
H97 H 0.3102 0.1215 0.6939 0.042 Uiso 1 1 calc R U . . .
C03E C 0.5425(2) -0.4702(5) 0.6318(2) 0.0297(16) Uani 1 1 d . . . . .
H74 H 0.5396 -0.5310 0.6447 0.036 Uiso 1 1 calc R U . . .
C03F C 0.1113(3) 0.6700(5) 0.4253(2) 0.0328(17) Uani 1 1 d . . . . .
H45 H 0.0746 0.6843 0.4178 0.039 Uiso 1 1 calc R U . . .
C03G C 0.5552(3) -0.3794(5) 0.5735(2) 0.0325(17) Uani 1 1 d . . . . .
H75 H 0.5624 -0.3774 0.5468 0.039 Uiso 1 1 calc R U . . .
C03H C 0.4367(2) 0.5466(4) 0.7731(2) 0.0270(16) Uani 1 1 d . . . . .
C03I C 0.3792(3) 0.5189(5) 0.6437(2) 0.0285(16) Uani 1 1 d . . . . .
H58 H 0.4129 0.4869 0.6569 0.034 Uiso 1 1 calc R U . . .
C03J C 0.1996(3) 1.2042(5) 0.6096(2) 0.0355(18) Uani 1 1 d . . . . .
H46 H 0.2009 1.2653 0.5963 0.043 Uiso 1 1 calc R U . . .
C03K C 0.2061(3) 1.1191(5) 0.5884(2) 0.0308(16) Uani 1 1 d . . . . .
C03L C 0.3598(3) 0.6285(5) 0.5056(2) 0.0313(17) Uani 1 1 d . . . . .
H59 H 0.3610 0.6967 0.5020 0.038 Uiso 1 1 calc R U . . .
C03M C 0.1777(3) 0.5962(5) 0.4048(2) 0.0325(17) Uani 1 1 d . . . . .
H47 H 0.1866 0.5596 0.3836 0.039 Uiso 1 1 calc R U . . .
C03N C 0.1026(3) 0.4027(5) 0.4758(2) 0.0318(16) Uani 1 1 d . . . . .
H60 H 0.0713 0.3853 0.4494 0.038 Uiso 1 1 calc R U . . .
C03O C 0.3639(3) 0.1722(5) 0.4881(2) 0.0329(17) Uani 1 1 d . . . . .
H48 H 0.3785 0.1139 0.4822 0.039 Uiso 1 1 calc R U . . .
C03P C 0.1946(3) 1.0248(5) 0.6481(2) 0.0331(17) Uani 1 1 d . . . . .
C03Q C 0.6020(3) 0.2535(5) 0.7015(2) 0.0346(17) Uani 1 1 d . . . . .
H99 H 0.6055 0.2142 0.6783 0.042 Uiso 1 1 calc R U . . .
C03R C 0.4938(3) 0.7804(5) 0.7671(2) 0.0348(17) Uani 1 1 d . . . . .
H1 H 0.5322 0.7687 0.7760 0.052 Uiso 1 1 calc R U . . .
H2 H 0.4843 0.8453 0.7535 0.052 Uiso 1 1 calc R U . . .
H3 H 0.4727 0.7317 0.7444 0.052 Uiso 1 1 calc R U . . .
C03S C 0.5309(3) -0.3919(5) 0.6983(2) 0.0327(17) Uani 1 1 d . . . . .
H19 H 0.5654 -0.3802 0.7246 0.049 Uiso 1 1 calc R U . . .
H20 H 0.5176 -0.4565 0.7012 0.049 Uiso 1 1 calc R U . . .
H21 H 0.5049 -0.3428 0.6981 0.049 Uiso 1 1 calc R U . . .
C03T C 0.2579(3) -0.1187(5) 0.4085(2) 0.0352(17) Uani 1 1 d . . . . .
H49 H 0.2540 -0.1814 0.4192 0.042 Uiso 1 1 calc R U . . .
C03U C 0.1247(3) 0.6124(5) 0.3960(2) 0.0367(18) Uani 1 1 d . . . . .
H50 H 0.0972 0.5839 0.3696 0.044 Uiso 1 1 calc R U . . .
C03V C 0.6428(3) 0.3355(5) 0.7744(2) 0.0336(17) Uani 1 1 d . . . . .
H100 H 0.6741 0.3536 0.8008 0.040 Uiso 1 1 calc R U . . .
C03W C 0.6469(3) -0.1139(5) 0.7532(2) 0.0333(17) Uani 1 1 d . . . . .
H76 H 0.6817 -0.1138 0.7780 0.040 Uiso 1 1 calc R U . . .
C03X C 0.1897(3) 1.1112(5) 0.6687(2) 0.0379(18) Uani 1 1 d . . . . .
H51 H 0.1851 1.1087 0.6967 0.045 Uiso 1 1 calc R U . . .
C03Y C 0.2814(3) 0.1631(5) 0.3619(2) 0.0368(18) Uani 1 1 d . . . . .
H22 H 0.2530 0.2083 0.3601 0.055 Uiso 1 1 calc R U . . .
H23 H 0.2816 0.1563 0.3313 0.055 Uiso 1 1 calc R U . . .
H24 H 0.3163 0.1880 0.3838 0.055 Uiso 1 1 calc R U . . .
C03Z C 0.2134(3) 1.1252(5) 0.5440(2) 0.0379(18) Uani 1 1 d . . . . .
H4 H 0.2310 1.1865 0.5431 0.057 Uiso 1 1 calc R U . . .
H5 H 0.1782 1.1221 0.5177 0.057 Uiso 1 1 calc R U . . .
H6 H 0.2356 1.0708 0.5424 0.057 Uiso 1 1 calc R U . . .
C040 C 0.4619(3) 0.5810(5) 0.8872(2) 0.0370(17) Uani 1 1 d . . . . .
H7 H 0.4311 0.5457 0.8646 0.055 Uiso 1 1 calc R U . . .
H8 H 0.4564 0.5920 0.9154 0.055 Uiso 1 1 calc R U . . .
H9 H 0.4947 0.5428 0.8946 0.055 Uiso 1 1 calc R U . . .
C041 C 0.2634(3) -0.1100(5) 0.3675(2) 0.0378(18) Uani 1 1 d . . . . .
C042 C 0.5561(3) -0.5624(5) 0.5688(2) 0.0408(19) Uani 1 1 d . . . . .
H25 H 0.5533 -0.6181 0.5868 0.061 Uiso 1 1 calc R U . . .
H26 H 0.5910 -0.5636 0.5671 0.061 Uiso 1 1 calc R U . . .
H27 H 0.5274 -0.5656 0.5375 0.061 Uiso 1 1 calc R U . . .
C043 C 0.1861(3) 1.2930(5) 0.6728(3) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.1557 1.2871 0.6813 0.069 Uiso 1 1 calc R U . . .
H11 H 0.1801 1.3479 0.6516 0.069 Uiso 1 1 calc R U . . .
H12 H 0.2192 1.3037 0.7006 0.069 Uiso 1 1 calc R U . . .
C044 C 0.5538(3) -0.1971(5) 0.5732(3) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.5555 -0.2073 0.5433 0.069 Uiso 1 1 calc R U . . .
H29 H 0.5864 -0.1638 0.5943 0.069 Uiso 1 1 calc R U . . .
H30 H 0.5223 -0.1573 0.5688 0.069 Uiso 1 1 calc R U . . .
C50 C 0.3156(3) 0.4441(5) 0.3357(2) 0.0386(18) Uani 1 1 d . . . . .
H92 H 0.3519 0.4130 0.3474 0.046 Uiso 1 1 calc R U . . .
C046 C 0.2505(3) -0.0482(5) 0.4786(2) 0.0417(19) Uani 1 1 d . . . . .
H31 H 0.2131 -0.0343 0.4727 0.063 Uiso 1 1 calc R U . . .
H32 H 0.2743 -0.0029 0.5019 0.063 Uiso 1 1 calc R U . . .
H33 H 0.2594 -0.1148 0.4900 0.063 Uiso 1 1 calc R U . . .
B047 B 0.4900(3) 0.3960(5) 0.7653(2) 0.0243(17) Uani 1 1 d . . . . .
B048 B 0.5129(3) -0.0091(5) 0.6883(2) 0.0228(17) Uani 1 1 d . . . . .
C049 C 0.4588(3) 0.9472(5) 0.8925(3) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.4884 0.9526 0.9233 0.075 Uiso 1 1 calc R U . . .
H14 H 0.4246 0.9458 0.8956 0.075 Uiso 1 1 calc R U . . .
H15 H 0.4593 1.0032 0.8737 0.075 Uiso 1 1 calc R U . . .
B04A B 0.2330(3) 0.7431(5) 0.5537(2) 0.0238(17) Uani 1 1 d . . . . .
B04B B 0.2563(3) 0.3411(5) 0.4852(3) 0.0251(18) Uani 1 1 d . . . . .
C51 C 0.4519(3) -0.1149(6) 0.4181(3) 0.051(2) Uani 1 1 d . . . . .
H91 H 0.4602 -0.1584 0.3967 0.061 Uiso 1 1 calc R U . . .
C04D C 0.2623(3) -0.1984(5) 0.3392(3) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.2344 -0.1904 0.3078 0.084 Uiso 1 1 calc R U . . .
H35 H 0.2545 -0.2560 0.3534 0.084 Uiso 1 1 calc R U . . .
H36 H 0.2973 -0.2061 0.3380 0.084 Uiso 1 1 calc R U . . .
C04E C 0.1912(4) 0.9296(5) 0.6696(3) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.1708 0.8832 0.6453 0.090 Uiso 1 1 calc R U . . .
H17 H 0.1730 0.9390 0.6901 0.090 Uiso 1 1 calc R U . . .
H18 H 0.2275 0.9045 0.6874 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4679(3) 0.2984(6) 0.9393(3) 0.057(2) Uani 1 1 d . . . . .
H90 H 0.4340 0.3342 0.9339 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2924(6) 0.1150(11) 0.8276(5) 0.037(4) Uani 0.5 1 d . . P A 2
H83 H 0.2902 0.0815 0.8546 0.045 Uiso 0.5 1 calc R U P A 2
C54 C 0.2967(7) 0.1428(14) 0.7965(9) 0.083(6) Uani 0.5 1 d . . P A 1
H82 H 0.2983 0.1765 0.7693 0.099 Uiso 0.5 1 calc R U P A 1


_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
Cl14 C50 1.763(7) . ?
Cl3 C53 1.673(14) . ?
Cl3 C54 1.77(2) . ?
Cl4 C51 1.748(7) . ?
Cl5 C50 1.742(7) . ?
Cl6 C52 1.758(8) . ?
Cl7 C54 1.658(19) . ?
Cl7 C53 1.843(16) . ?
Cl8 C52 1.753(8) . ?
Cl13 C51 1.663(9) . ?
Cl1 C50 1.748(7) . ?
Cl10 C54 1.76(2) . ?
Cl10 C53 1.795(15) . ?
Cl11 C52 1.719(8) . ?
Cl12 C51 1.818(8) . ?
O00D C00Z 1.362(7) . ?
O00D B048 1.463(8) . ?
O00E C017 1.370(7) . ?
O00E B047 1.461(8) . ?
O00F C01C 1.374(7) . ?
O00F B048 1.460(8) . ?
O00G C021 1.371(7) . ?
O00G B047 1.477(8) . ?
O00H C01J 1.352(7) . ?
O00H B04B 1.476(8) . ?
O00I C03A 1.389(7) . ?
O00I C011 1.396(7) . ?
O00J C010 1.355(7) . ?
O00J B04B 1.467(8) . ?
O00K C01O 1.355(7) . ?
O00K B04A 1.466(8) . ?
O00L C01E 1.353(7) . ?
O00L B04A 1.472(8) . ?
O00M C01P 1.391(7) . ?
O00M C01A 1.409(7) . ?
O00N C023 1.399(7) . ?
O00N C00X 1.403(7) . ?
O00O C013 1.397(7) . ?
O00O C031 1.398(7) . ?
N00P C012 1.347(7) . ?
N00P C027 1.383(7) . ?
N00P B048 1.505(8) . ?
N00Q C01K 1.341(8) . ?
N00Q C01M 1.396(7) . ?
N00Q B047 1.507(8) . ?
N00R C022 1.347(8) . ?
N00R C01L 1.387(7) . ?
N00R B04B 1.511(8) . ?
N00S C025 1.348(8) . ?
N00S C026 1.394(7) . ?
N00S B04B 1.518(9) . ?
N00T C016 1.339(7) . ?
N00T C03H 1.402(7) . ?
N00T B047 1.496(9) . ?
N00U C01Q 1.325(7) . ?
N00U C02D 1.397(7) . ?
N00U B048 1.525(8) . ?
N00V C018 1.343(7) . ?
N00V C01N 1.398(7) . ?
N00V B04A 1.518(8) . ?
N00W C01H 1.369(7) . ?
N00W C02W 1.384(8) . ?
N00W B04A 1.511(9) . ?
C00X C02U 1.363(8) . ?
C00X C00Z 1.391(8) . ?
C00Y C02L 1.386(8) . ?
C00Y C01E 1.427(8) . ?
C00Y C018 1.443(8) . ?
C00Z C01F 1.437(8) . ?
C010 C01P 1.401(8) . ?
C010 C024 1.418(8) . ?
C011 C01C 1.379(8) . ?
C011 C01S 1.388(8) . ?
C012 C03W 1.423(9) . ?
C012 C02M 1.458(8) . ?
C013 C03L 1.371(8) . ?
C013 C01J 1.405(8) . ?
C014 C03V 1.398(9) . ?
C014 C021 1.410(8) . ?
C014 C01K 1.450(8) . ?
C015 C01M 1.404(9) . ?
C015 C03H 1.404(8) . ?
C015 C01I 1.490(8) . ?
C016 C02S 1.420(8) . ?
C016 C02N 1.453(8) . ?
C017 C03A 1.391(8) . ?
C017 C02N 1.410(8) . ?
C018 C029 1.432(8) . ?
C019 C020 1.395(8) . ?
C019 C02I 1.415(8) . ?
C019 C01W 1.508(8) . ?
C01A C01Z 1.358(8) . ?
C01A C01E 1.392(8) . ?
C01B C01L 1.396(8) . ?
C01B C026 1.410(8) . ?
C01B C01D 1.506(8) . ?
C01C C02M 1.420(8) . ?
C01D C036 1.385(8) . ?
C01D C02G 1.417(9) . ?
C01F C02C 1.384(8) . ?
C01F C01Q 1.451(8) . ?
C01G C01J 1.402(8) . ?
C01G C02O 1.420(8) . ?
C01G C022 1.451(9) . ?
C01H C02V 1.414(8) . ?
C01H C02P 1.447(9) . ?
C01I C02Y 1.406(9) . ?
C01I C028 1.412(8) . ?
C01K C01U 1.411(8) . ?
C01L C03O 1.411(9) . ?
C01M C01R 1.427(9) . ?
C01N C02B 1.396(8) . ?
C01N C01T 1.400(8) . ?
C01O C031 1.404(9) . ?
C01O C02P 1.411(8) . ?
C01P C02T 1.380(9) . ?
C01Q C02E 1.439(8) . ?
C01R C01U 1.397(9) . ?
C01R H61 0.9500 . ?
C01S C032 1.387(9) . ?
C01S H62 0.9500 . ?
C01T C029 1.367(9) . ?
C01T H37 0.9500 . ?
C01U H63 0.9500 . ?
C01V C02E 1.389(9) . ?
C01V C02D 1.416(8) . ?
C01V H64 0.9500 . ?
C01W C02D 1.398(8) . ?
C01W C027 1.404(8) . ?
C01X C02A 1.375(9) . ?
C01X C026 1.407(8) . ?
C01X H38 0.9500 . ?
C01Y C03A 1.391(8) . ?
C01Y C03D 1.395(9) . ?
C01Y H95 0.9500 . ?
C01Z C03I 1.395(9) . ?
C01Z H52 0.9500 . ?
C020 C03E 1.388(8) . ?
C020 C03S 1.505(8) . ?
C021 C023 1.393(9) . ?
C022 C02K 1.413(9) . ?
C023 C03Q 1.383(9) . ?
C024 C03N 1.392(9) . ?
C024 C025 1.446(8) . ?
C025 C02A 1.421(8) . ?
C027 C037 1.411(8) . ?
C028 C035 1.398(9) . ?
C028 C040 1.501(9) . ?
C029 H39 0.9500 . ?
C02A H40 0.9500 . ?
C02B C02W 1.404(8) . ?
C02B C02R 1.510(8) . ?
C02C C02H 1.383(8) . ?
C02C H65 0.9500 . ?
C02E H66 0.9500 . ?
C02F C030 1.379(9) . ?
C02F C02Y 1.405(8) . ?
C02F H93 0.9500 . ?
C02G C03T 1.407(9) . ?
C02G C046 1.494(9) . ?
C02H C02U 1.395(9) . ?
C02H H67 0.9500 . ?
C02I C03G 1.390(9) . ?
C02I C044 1.491(9) . ?
C02J C03D 1.380(9) . ?
C02J C02N 1.398(8) . ?
C02J H96 0.9500 . ?
C02K C03O 1.391(9) . ?
C02K H41 0.9500 . ?
C02L C03I 1.372(9) . ?
C02L H53 0.9500 . ?
C02M C033 1.401(8) . ?
C02O C038 1.365(9) . ?
C02O H54 0.9500 . ?
C02P C03F 1.396(8) . ?
C02Q C02V 1.381(9) . ?
C02Q C02W 1.422(9) . ?
C02Q H42 0.9500 . ?
C02R C03K 1.395(9) . ?
C02R C03P 1.400(9) . ?
C02S C02X 1.377(9) . ?
C02S H68 0.9500 . ?
C02T C03C 1.388(9) . ?
C02T H55 0.9500 . ?
C02U H69 0.9500 . ?
C02V H43 0.9500 . ?
C02X C03H 1.401(9) . ?
C02X H70 0.9500 . ?
C02Y C03R 1.495(9) . ?
C02Z C03J 1.372(9) . ?
C02Z C03X 1.396(9) . ?
C02Z C043 1.501(9) . ?
C030 C035 1.404(9) . ?
C030 C049 1.523(9) . ?
C031 C03M 1.390(9) . ?
C032 C033 1.361(9) . ?
C032 H71 0.9500 . ?
C033 H72 0.9500 . ?
C034 C03V 1.381(9) . ?
C034 C03Q 1.389(9) . ?
C034 H98 0.9500 . ?
C035 H94 0.9500 . ?
C036 C03B 1.402(9) . ?
C036 C03Y 1.506(9) . ?
C037 C03W 1.384(9) . ?
C037 H73 0.9500 . ?
C038 C03L 1.409(9) . ?
C038 H56 0.9500 . ?
C039 C03E 1.379(9) . ?
C039 C03G 1.396(9) . ?
C039 C042 1.515(9) . ?
C03B C041 1.390(9) . ?
C03B H44 0.9500 . ?
C03C C03N 1.394(9) . ?
C03C H57 0.9500 . ?
C03D H97 0.9500 . ?
C03E H74 0.9500 . ?
C03F C03U 1.386(9) . ?
C03F H45 0.9500 . ?
C03G H75 0.9500 . ?
C03I H58 0.9500 . ?
C03J C03K 1.403(9) . ?
C03J H46 0.9500 . ?
C03K C03Z 1.505(9) . ?
C03L H59 0.9500 . ?
C03M C03U 1.375(9) . ?
C03M H47 0.9500 . ?
C03N H60 0.9500 . ?
C03O H48 0.9500 . ?
C03P C03X 1.392(9) . ?
C03P C04E 1.500(10) . ?
C03Q H99 0.9500 . ?
C03R H1 0.9800 . ?
C03R H2 0.9800 . ?
C03R H3 0.9800 . ?
C03S H19 0.9800 . ?
C03S H20 0.9800 . ?
C03S H21 0.9800 . ?
C03T C041 1.379(9) . ?
C03T H49 0.9500 . ?
C03U H50 0.9500 . ?
C03V H100 0.9500 . ?
C03W H76 0.9500 . ?
C03X H51 0.9500 . ?
C03Y H22 0.9800 . ?
C03Y H23 0.9800 . ?
C03Y H24 0.9800 . ?
C03Z H4 0.9800 . ?
C03Z H5 0.9800 . ?
C03Z H6 0.9800 . ?
C040 H7 0.9800 . ?
C040 H8 0.9800 . ?
C040 H9 0.9800 . ?
C041 C04D 1.508(9) . ?
C042 H25 0.9800 . ?
C042 H26 0.9800 . ?
C042 H27 0.9800 . ?
C043 H10 0.9800 . ?
C043 H11 0.9800 . ?
C043 H12 0.9800 . ?
C044 H28 0.9800 . ?
C044 H29 0.9800 . ?
C044 H30 0.9800 . ?
C50 H92 1.0000 . ?
C046 H31 0.9800 . ?
C046 H32 0.9800 . ?
C046 H33 0.9800 . ?
C049 H13 0.9800 . ?
C049 H14 0.9800 . ?
C049 H15 0.9800 . ?
C51 H91 1.0000 . ?
C04D H34 0.9800 . ?
C04D H35 0.9800 . ?
C04D H36 0.9800 . ?
C04E H16 0.9800 . ?
C04E H17 0.9800 . ?
C04E H18 0.9800 . ?
C52 H90 1.0000 . ?
C53 H83 1.0000 . ?
C54 H82 1.0000 . ?

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
C00Z O00D B048 112.5(5) . . ?
C017 O00E B047 113.2(4) . . ?
C01C O00F B048 113.0(5) . . ?
C021 O00G B047 113.2(5) . . ?
C01J O00H B04B 113.2(5) . . ?
C03A O00I C011 124.0(5) . . ?
C010 O00J B04B 114.5(5) . . ?
C01O O00K B04A 114.9(5) . . ?
C01E O00L B04A 112.6(5) . . ?
C01P O00M C01A 122.9(5) . . ?
C023 O00N C00X 124.3(5) . . ?
C013 O00O C031 124.5(5) . . ?
C012 N00P C027 109.8(5) . . ?
C012 N00P B048 120.5(5) . . ?
C027 N00P B048 128.9(5) . . ?
C01K N00Q C01M 109.7(5) . . ?
C01K N00Q B047 122.0(5) . . ?
C01M N00Q B047 127.0(5) . . ?
C022 N00R C01L 109.5(5) . . ?
C022 N00R B04B 120.9(5) . . ?
C01L N00R B04B 128.3(5) . . ?
C025 N00S C026 110.0(5) . . ?
C025 N00S B04B 121.6(5) . . ?
C026 N00S B04B 126.7(5) . . ?
C016 N00T C03H 109.6(5) . . ?
C016 N00T B047 121.4(5) . . ?
C03H N00T B047 128.2(5) . . ?
C01Q N00U C02D 111.0(5) . . ?
C01Q N00U B048 120.1(5) . . ?
C02D N00U B048 126.5(5) . . ?
C018 N00V C01N 109.4(5) . . ?
C018 N00V B04A 120.9(5) . . ?
C01N N00V B04A 127.2(5) . . ?
C01H N00W C02W 109.8(5) . . ?
C01H N00W B04A 121.5(5) . . ?
C02W N00W B04A 127.7(5) . . ?
C02U C00X C00Z 120.6(6) . . ?
C02U C00X O00N 119.7(6) . . ?
C00Z C00X O00N 119.1(5) . . ?
C02L C00Y C01E 119.6(6) . . ?
C02L C00Y C018 124.6(6) . . ?
C01E C00Y C018 115.0(5) . . ?
O00D C00Z C00X 119.5(5) . . ?
O00D C00Z C01F 122.0(5) . . ?
C00X C00Z C01F 118.3(5) . . ?
O00J C010 C01P 118.7(5) . . ?
O00J C010 C024 122.8(5) . . ?
C01P C010 C024 118.3(6) . . ?
C01C C011 C01S 119.8(6) . . ?
C01C C011 O00I 120.5(5) . . ?
C01S C011 O00I 119.2(5) . . ?
N00P C012 C03W 108.1(5) . . ?
N00P C012 C02M 116.7(5) . . ?
C03W C012 C02M 133.9(5) . . ?
C03L C013 O00O 116.3(6) . . ?
C03L C013 C01J 121.3(6) . . ?
O00O C013 C01J 121.8(5) . . ?
C03V C014 C021 119.2(6) . . ?
C03V C014 C01K 122.8(6) . . ?
C021 C014 C01K 117.4(6) . . ?
C01M C015 C03H 119.6(6) . . ?
C01M C015 C01I 121.7(5) . . ?
C03H C015 C01I 118.7(6) . . ?
N00T C016 C02S 107.6(5) . . ?
N00T C016 C02N 116.7(5) . . ?
C02S C016 C02N 134.5(6) . . ?
O00E C017 C03A 118.6(5) . . ?
O00E C017 C02N 122.1(5) . . ?
C03A C017 C02N 119.2(6) . . ?
N00V C018 C029 107.9(5) . . ?
N00V C018 C00Y 117.0(5) . . ?
C029 C018 C00Y 133.4(6) . . ?
C020 C019 C02I 120.8(6) . . ?
C020 C019 C01W 121.3(5) . . ?
C02I C019 C01W 117.9(5) . . ?
C01Z C01A C01E 121.6(6) . . ?
C01Z C01A O00M 118.5(6) . . ?
C01E C01A O00M 119.3(5) . . ?
C01L C01B C026 119.3(6) . . ?
C01L C01B C01D 121.9(6) . . ?
C026 C01B C01D 118.7(5) . . ?
O00F C01C C011 118.5(5) . . ?
O00F C01C C02M 122.0(5) . . ?
C011 C01C C02M 119.4(5) . . ?
C036 C01D C02G 120.7(6) . . ?
C036 C01D C01B 118.9(6) . . ?
C02G C01D C01B 120.4(6) . . ?
O00L C01E C01A 119.7(5) . . ?
O00L C01E C00Y 122.7(5) . . ?
C01A C01E C00Y 117.4(5) . . ?
C02C C01F C00Z 119.8(6) . . ?
C02C C01F C01Q 125.2(6) . . ?
C00Z C01F C01Q 114.7(5) . . ?
C01J C01G C02O 120.5(6) . . ?
C01J C01G C022 116.7(5) . . ?
C02O C01G C022 122.1(6) . . ?
N00W C01H C02V 107.7(5) . . ?
N00W C01H C02P 116.5(5) . . ?
C02V C01H C02P 134.6(6) . . ?
C02Y C01I C028 120.6(6) . . ?
C02Y C01I C015 121.3(6) . . ?
C028 C01I C015 118.1(5) . . ?
O00H C01J C01G 123.3(6) . . ?
O00H C01J C013 118.5(5) . . ?
C01G C01J C013 117.9(5) . . ?
N00Q C01K C01U 109.0(6) . . ?
N00Q C01K C014 116.4(5) . . ?
C01U C01K C014 133.5(6) . . ?
N00R C01L C01B 119.6(5) . . ?
N00R C01L C03O 106.9(5) . . ?
C01B C01L C03O 132.3(6) . . ?
N00Q C01M C015 120.0(5) . . ?
N00Q C01M C01R 106.4(5) . . ?
C015 C01M C01R 132.3(6) . . ?
C02B C01N N00V 119.6(5) . . ?
C02B C01N C01T 132.6(6) . . ?
N00V C01N C01T 106.5(5) . . ?
O00K C01O C031 118.4(5) . . ?
O00K C01O C02P 122.9(5) . . ?
C031 C01O C02P 118.5(5) . . ?
C02T C01P O00M 118.6(5) . . ?
C02T C01P C010 120.5(6) . . ?
O00M C01P C010 120.2(5) . . ?
N00U C01Q C02E 108.1(5) . . ?
N00U C01Q C01F 118.6(5) . . ?
C02E C01Q C01F 131.9(6) . . ?
C01U C01R C01M 107.5(6) . . ?
C01U C01R H61 126.3 . . ?
C01M C01R H61 126.3 . . ?
C032 C01S C011 121.1(6) . . ?
C032 C01S H62 119.5 . . ?
C011 C01S H62 119.5 . . ?
C029 C01T C01N 109.0(6) . . ?
C029 C01T H37 125.5 . . ?
C01N C01T H37 125.5 . . ?
C01R C01U C01K 107.0(6) . . ?
C01R C01U H63 126.5 . . ?
C01K C01U H63 126.5 . . ?
C02E C01V C02D 108.6(5) . . ?
C02E C01V H64 125.7 . . ?
C02D C01V H64 125.7 . . ?
C02D C01W C027 120.1(5) . . ?
C02D C01W C019 118.9(5) . . ?
C027 C01W C019 120.9(5) . . ?
C02A C01X C026 108.3(6) . . ?
C02A C01X H38 125.8 . . ?
C026 C01X H38 125.8 . . ?
C03A C01Y C03D 120.0(6) . . ?
C03A C01Y H95 120.0 . . ?
C03D C01Y H95 120.0 . . ?
C01A C01Z C03I 120.6(6) . . ?
C01A C01Z H52 119.7 . . ?
C03I C01Z H52 119.7 . . ?
C03E C020 C019 118.2(6) . . ?
C03E C020 C03S 120.2(6) . . ?
C019 C020 C03S 121.5(6) . . ?
O00G C021 C023 118.5(5) . . ?
O00G C021 C014 121.6(5) . . ?
C023 C021 C014 119.5(6) . . ?
N00R C022 C02K 108.5(6) . . ?
N00R C022 C01G 116.5(5) . . ?
C02K C022 C01G 133.0(6) . . ?
C03Q C023 C021 120.2(6) . . ?
C03Q C023 O00N 118.5(6) . . ?
C021 C023 O00N 120.7(6) . . ?
C03N C024 C010 120.5(6) . . ?
C03N C024 C025 123.2(6) . . ?
C010 C024 C025 115.6(6) . . ?
N00S C025 C02A 107.5(5) . . ?
N00S C025 C024 117.5(5) . . ?
C02A C025 C024 133.8(6) . . ?
N00S C026 C01X 106.3(5) . . ?
N00S C026 C01B 120.4(5) . . ?
C01X C026 C01B 131.8(6) . . ?
N00P C027 C01W 118.9(5) . . ?
N00P C027 C037 107.0(5) . . ?
C01W C027 C037 133.2(6) . . ?
C035 C028 C01I 118.2(6) . . ?
C035 C028 C040 119.9(6) . . ?
C01I C028 C040 121.9(6) . . ?
C01T C029 C018 106.8(6) . . ?
C01T C029 H39 126.6 . . ?
C018 C029 H39 126.6 . . ?
C01X C02A C025 107.5(6) . . ?
C01X C02A H40 126.2 . . ?
C025 C02A H40 126.2 . . ?
C01N C02B C02W 120.2(6) . . ?
C01N C02B C02R 118.2(5) . . ?
C02W C02B C02R 121.6(6) . . ?
C02H C02C C01F 119.9(6) . . ?
C02H C02C H65 120.0 . . ?
C01F C02C H65 120.0 . . ?
N00U C02D C01W 120.3(5) . . ?
N00U C02D C01V 105.6(5) . . ?
C01W C02D C01V 132.9(6) . . ?
C01V C02E C01Q 106.3(5) . . ?
C01V C02E H66 126.9 . . ?
C01Q C02E H66 126.9 . . ?
C030 C02F C02Y 121.3(6) . . ?
C030 C02F H93 119.3 . . ?
C02Y C02F H93 119.3 . . ?
C03T C02G C01D 118.4(6) . . ?
C03T C02G C046 120.3(6) . . ?
C01D C02G C046 121.3(6) . . ?
C02C C02H C02U 120.0(6) . . ?
C02C C02H H67 120.0 . . ?
C02U C02H H67 120.0 . . ?
C03G C02I C019 118.2(6) . . ?
C03G C02I C044 121.4(6) . . ?
C019 C02I C044 120.4(6) . . ?
C03D C02J C02N 119.6(6) . . ?
C03D C02J H96 120.2 . . ?
C02N C02J H96 120.2 . . ?
C03O C02K C022 106.9(6) . . ?
C03O C02K H41 126.6 . . ?
C022 C02K H41 126.6 . . ?
C03I C02L C00Y 121.0(6) . . ?
C03I C02L H53 119.5 . . ?
C00Y C02L H53 119.5 . . ?
C033 C02M C01C 118.9(6) . . ?
C033 C02M C012 123.8(6) . . ?
C01C C02M C012 116.7(5) . . ?
C02J C02N C017 120.2(6) . . ?
C02J C02N C016 122.5(5) . . ?
C017 C02N C016 116.6(5) . . ?
C038 C02O C01G 119.8(6) . . ?
C038 C02O H54 120.1 . . ?
C01G C02O H54 120.1 . . ?
C03F C02P C01O 119.6(6) . . ?
C03F C02P C01H 122.6(6) . . ?
C01O C02P C01H 116.8(5) . . ?
C02V C02Q C02W 108.3(6) . . ?
C02V C02Q H42 125.9 . . ?
C02W C02Q H42 125.9 . . ?
C03K C02R C03P 120.6(6) . . ?
C03K C02R C02B 121.3(6) . . ?
C03P C02R C02B 118.1(6) . . ?
C02X C02S C016 107.8(6) . . ?
C02X C02S H68 126.1 . . ?
C016 C02S H68 126.1 . . ?
C01P C02T C03C 120.7(6) . . ?
C01P C02T H55 119.7 . . ?
C03C C02T H55 119.7 . . ?
C00X C02U C02H 120.9(6) . . ?
C00X C02U H69 119.5 . . ?
C02H C02U H69 119.5 . . ?
C02Q C02V C01H 107.5(5) . . ?
C02Q C02V H43 126.2 . . ?
C01H C02V H43 126.2 . . ?
N00W C02W C02B 119.6(5) . . ?
N00W C02W C02Q 106.5(5) . . ?
C02B C02W C02Q 132.3(6) . . ?
C02S C02X C03H 107.8(6) . . ?
C02S C02X H70 126.1 . . ?
C03H C02X H70 126.1 . . ?
C02F C02Y C01I 119.1(6) . . ?
C02F C02Y C03R 120.3(6) . . ?
C01I C02Y C03R 120.6(6) . . ?
C03J C02Z C03X 118.5(6) . . ?
C03J C02Z C043 121.2(6) . . ?
C03X C02Z C043 120.2(6) . . ?
C02F C030 C035 118.9(6) . . ?
C02F C030 C049 120.3(6) . . ?
C035 C030 C049 120.8(6) . . ?
C03M C031 O00O 118.6(6) . . ?
C03M C031 C01O 120.9(6) . . ?
O00O C031 C01O 119.7(5) . . ?
C033 C032 C01S 119.6(6) . . ?
C033 C032 H71 120.2 . . ?
C01S C032 H71 120.2 . . ?
C032 C033 C02M 121.0(6) . . ?
C032 C033 H72 119.5 . . ?
C02M C033 H72 119.5 . . ?
C03V C034 C03Q 120.0(6) . . ?
C03V C034 H98 120.0 . . ?
C03Q C034 H98 120.0 . . ?
C028 C035 C030 121.8(6) . . ?
C028 C035 H94 119.1 . . ?
C030 C035 H94 119.1 . . ?
C01D C036 C03B 118.6(6) . . ?
C01D C036 C03Y 121.4(6) . . ?
C03B C036 C03Y 119.9(6) . . ?
C03W C037 C027 108.0(6) . . ?
C03W C037 H73 126.0 . . ?
C027 C037 H73 126.0 . . ?
C02O C038 C03L 120.1(6) . . ?
C02O C038 H56 120.0 . . ?
C03L C038 H56 120.0 . . ?
C03E C039 C03G 118.0(6) . . ?
C03E C039 C042 121.6(6) . . ?
C03G C039 C042 120.4(6) . . ?
O00I C03A C017 121.7(5) . . ?
O00I C03A C01Y 117.4(6) . . ?
C017 C03A C01Y 120.2(6) . . ?
C041 C03B C036 121.9(6) . . ?
C041 C03B H44 119.0 . . ?
C036 C03B H44 119.0 . . ?
C02T C03C C03N 120.1(6) . . ?
C02T C03C H57 119.9 . . ?
C03N C03C H57 119.9 . . ?
C02J C03D C01Y 120.6(6) . . ?
C02J C03D H97 119.7 . . ?
C01Y C03D H97 119.7 . . ?
C039 C03E C020 122.8(6) . . ?
C039 C03E H74 118.6 . . ?
C020 C03E H74 118.6 . . ?
C03U C03F C02P 120.4(6) . . ?
C03U C03F H45 119.8 . . ?
C02P C03F H45 119.8 . . ?
C02I C03G C039 121.8(6) . . ?
C02I C03G H75 119.1 . . ?
C039 C03G H75 119.1 . . ?
C02X C03H N00T 106.8(5) . . ?
C02X C03H C015 132.7(6) . . ?
N00T C03H C015 118.7(5) . . ?
C02L C03I C01Z 119.2(6) . . ?
C02L C03I H58 120.4 . . ?
C01Z C03I H58 120.4 . . ?
C02Z C03J C03K 121.5(6) . . ?
C02Z C03J H46 119.2 . . ?
C03K C03J H46 119.2 . . ?
C02R C03K C03J 119.0(6) . . ?
C02R C03K C03Z 121.1(6) . . ?
C03J C03K C03Z 119.9(6) . . ?
C013 C03L C038 120.1(6) . . ?
C013 C03L H59 119.9 . . ?
C038 C03L H59 119.9 . . ?
C03U C03M C031 119.9(6) . . ?
C03U C03M H47 120.1 . . ?
C031 C03M H47 120.1 . . ?
C024 C03N C03C 119.5(6) . . ?
C024 C03N H60 120.2 . . ?
C03C C03N H60 120.2 . . ?
C02K C03O C01L 107.8(6) . . ?
C02K C03O H48 126.1 . . ?
C01L C03O H48 126.1 . . ?
C03X C03P C02R 118.4(6) . . ?
C03X C03P C04E 119.8(6) . . ?
C02R C03P C04E 121.8(6) . . ?
C023 C03Q C034 120.3(6) . . ?
C023 C03Q H99 119.8 . . ?
C034 C03Q H99 119.8 . . ?
C02Y C03R H1 109.5 . . ?
C02Y C03R H2 109.5 . . ?
H1 C03R H2 109.5 . . ?
C02Y C03R H3 109.5 . . ?
H1 C03R H3 109.5 . . ?
H2 C03R H3 109.5 . . ?
C020 C03S H19 109.5 . . ?
C020 C03S H20 109.5 . . ?
H19 C03S H20 109.5 . . ?
C020 C03S H21 109.5 . . ?
H19 C03S H21 109.5 . . ?
H20 C03S H21 109.5 . . ?
C041 C03T C02G 121.4(6) . . ?
C041 C03T H49 119.3 . . ?
C02G C03T H49 119.3 . . ?
C03M C03U C03F 120.5(6) . . ?
C03M C03U H50 119.7 . . ?
C03F C03U H50 119.7 . . ?
C034 C03V C014 120.4(6) . . ?
C034 C03V H100 119.8 . . ?
C014 C03V H100 119.8 . . ?
C037 C03W C012 106.9(6) . . ?
C037 C03W H76 126.5 . . ?
C012 C03W H76 126.5 . . ?
C03P C03X C02Z 121.9(6) . . ?
C03P C03X H51 119.0 . . ?
C02Z C03X H51 119.0 . . ?
C036 C03Y H22 109.5 . . ?
C036 C03Y H23 109.5 . . ?
H22 C03Y H23 109.5 . . ?
C036 C03Y H24 109.5 . . ?
H22 C03Y H24 109.5 . . ?
H23 C03Y H24 109.5 . . ?
C03K C03Z H4 109.5 . . ?
C03K C03Z H5 109.5 . . ?
H4 C03Z H5 109.5 . . ?
C03K C03Z H6 109.5 . . ?
H4 C03Z H6 109.5 . . ?
H5 C03Z H6 109.5 . . ?
C028 C040 H7 109.5 . . ?
C028 C040 H8 109.5 . . ?
H7 C040 H8 109.5 . . ?
C028 C040 H9 109.5 . . ?
H7 C040 H9 109.5 . . ?
H8 C040 H9 109.5 . . ?
C03T C041 C03B 118.8(6) . . ?
C03T C041 C04D 120.7(7) . . ?
C03B C041 C04D 120.5(7) . . ?
C039 C042 H25 109.5 . . ?
C039 C042 H26 109.5 . . ?
H25 C042 H26 109.5 . . ?
C039 C042 H27 109.5 . . ?
H25 C042 H27 109.5 . . ?
H26 C042 H27 109.5 . . ?
C02Z C043 H10 109.5 . . ?
C02Z C043 H11 109.5 . . ?
H10 C043 H11 109.5 . . ?
C02Z C043 H12 109.5 . . ?
H10 C043 H12 109.5 . . ?
H11 C043 H12 109.5 . . ?
C02I C044 H28 109.5 . . ?
C02I C044 H29 109.5 . . ?
H28 C044 H29 109.5 . . ?
C02I C044 H30 109.5 . . ?
H28 C044 H30 109.5 . . ?
H29 C044 H30 109.5 . . ?
Cl5 C50 Cl1 111.9(4) . . ?
Cl5 C50 Cl14 110.2(4) . . ?
Cl1 C50 Cl14 108.8(4) . . ?
Cl5 C50 H92 108.6 . . ?
Cl1 C50 H92 108.6 . . ?
Cl14 C50 H92 108.6 . . ?
C02G C046 H31 109.5 . . ?
C02G C046 H32 109.5 . . ?
H31 C046 H32 109.5 . . ?
C02G C046 H33 109.5 . . ?
H31 C046 H33 109.5 . . ?
H32 C046 H33 109.5 . . ?
O00E B047 O00G 108.7(5) . . ?
O00E B047 N00T 107.3(5) . . ?
O00G B047 N00T 112.6(5) . . ?
O00E B047 N00Q 115.4(5) . . ?
O00G B047 N00Q 107.1(5) . . ?
N00T B047 N00Q 105.8(5) . . ?
O00F B048 O00D 109.2(5) . . ?
O00F B048 N00P 108.1(5) . . ?
O00D B048 N00P 114.2(5) . . ?
O00F B048 N00U 113.0(5) . . ?
O00D B048 N00U 107.0(5) . . ?
N00P B048 N00U 105.3(5) . . ?
C030 C049 H13 109.5 . . ?
C030 C049 H14 109.5 . . ?
H13 C049 H14 109.5 . . ?
C030 C049 H15 109.5 . . ?
H13 C049 H15 109.5 . . ?
H14 C049 H15 109.5 . . ?
O00K B04A O00L 109.4(5) . . ?
O00K B04A N00W 107.6(5) . . ?
O00L B04A N00W 114.4(5) . . ?
O00K B04A N00V 113.9(5) . . ?
O00L B04A N00V 106.1(5) . . ?
N00W B04A N00V 105.5(5) . . ?
O00J B04B O00H 108.9(5) . . ?
O00J B04B N00R 114.0(5) . . ?
O00H B04B N00R 106.6(5) . . ?
O00J B04B N00S 107.2(5) . . ?
O00H B04B N00S 114.9(5) . . ?
N00R B04B N00S 105.4(5) . . ?
Cl13 C51 Cl4 115.2(5) . . ?
Cl13 C51 Cl12 111.6(4) . . ?
Cl4 C51 Cl12 108.2(4) . . ?
Cl13 C51 H91 107.1 . . ?
Cl4 C51 H91 107.1 . . ?
Cl12 C51 H91 107.1 . . ?
C041 C04D H34 109.5 . . ?
C041 C04D H35 109.5 . . ?
H34 C04D H35 109.5 . . ?
C041 C04D H36 109.5 . . ?
H34 C04D H36 109.5 . . ?
H35 C04D H36 109.5 . . ?
C03P C04E H16 109.5 . . ?
C03P C04E H17 109.5 . . ?
H16 C04E H17 109.5 . . ?
C03P C04E H18 109.5 . . ?
H16 C04E H18 109.5 . . ?
H17 C04E H18 109.5 . . ?
Cl11 C52 Cl8 111.3(5) . . ?
Cl11 C52 Cl6 110.4(5) . . ?
Cl8 C52 Cl6 112.2(4) . . ?
Cl11 C52 H90 107.6 . . ?
Cl8 C52 H90 107.6 . . ?
Cl6 C52 H90 107.6 . . ?
Cl3 C53 Cl10 111.9(8) . . ?
Cl3 C53 Cl7 110.8(8) . . ?
Cl10 C53 Cl7 103.2(7) . . ?
Cl3 C53 H83 110.3 . . ?
Cl10 C53 H83 110.3 . . ?
Cl7 C53 H83 110.3 . . ?
Cl7 C54 Cl10 112.9(12) . . ?
Cl7 C54 Cl3 115.3(11) . . ?
Cl10 C54 Cl3 109.0(13) . . ?
Cl7 C54 H82 106.3 . . ?
Cl10 C54 H82 106.3 . . ?
Cl3 C54 H82 106.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C023 O00N C00X C02U 122.1(6) . . . . ?
C023 O00N C00X C00Z -67.2(7) . . . . ?
B048 O00D C00Z C00X 152.1(5) . . . . ?
B048 O00D C00Z C01F -33.5(7) . . . . ?
C02U C00X C00Z O00D -177.7(5) . . . . ?
O00N C00X C00Z O00D 11.7(8) . . . . ?
C02U C00X C00Z C01F 7.7(9) . . . . ?
O00N C00X C00Z C01F -163.0(5) . . . . ?
B04B O00J C010 C01P -156.1(5) . . . . ?
B04B O00J C010 C024 29.7(8) . . . . ?
C03A O00I C011 C01C -76.4(7) . . . . ?
C03A O00I C011 C01S 111.6(6) . . . . ?
C027 N00P C012 C03W 5.4(7) . . . . ?
B048 N00P C012 C03W 175.9(5) . . . . ?
C027 N00P C012 C02M -163.2(5) . . . . ?
B048 N00P C012 C02M 7.3(8) . . . . ?
C031 O00O C013 C03L -132.3(6) . . . . ?
C031 O00O C013 C01J 56.7(8) . . . . ?
C03H N00T C016 C02S 6.8(7) . . . . ?
B047 N00T C016 C02S 177.1(5) . . . . ?
C03H N00T C016 C02N -162.9(5) . . . . ?
B047 N00T C016 C02N 7.4(8) . . . . ?
B047 O00E C017 C03A 153.6(6) . . . . ?
B047 O00E C017 C02N -30.2(8) . . . . ?
C01N N00V C018 C029 -6.7(7) . . . . ?
B04A N00V C018 C029 -169.6(5) . . . . ?
C01N N00V C018 C00Y 160.4(5) . . . . ?
B04A N00V C018 C00Y -2.6(8) . . . . ?
C02L C00Y C018 N00V 164.3(6) . . . . ?
C01E C00Y C018 N00V -25.6(8) . . . . ?
C02L C00Y C018 C029 -32.8(11) . . . . ?
C01E C00Y C018 C029 137.3(7) . . . . ?
C01P O00M C01A C01Z -125.8(6) . . . . ?
C01P O00M C01A C01E 62.9(7) . . . . ?
B048 O00F C01C C011 155.4(5) . . . . ?
B048 O00F C01C C02M -28.1(7) . . . . ?
C01S C011 C01C O00F -177.8(5) . . . . ?
O00I C011 C01C O00F 10.3(8) . . . . ?
C01S C011 C01C C02M 5.7(9) . . . . ?
O00I C011 C01C C02M -166.3(5) . . . . ?
C01L C01B C01D C036 -83.0(7) . . . . ?
C026 C01B C01D C036 92.6(7) . . . . ?
C01L C01B C01D C02G 96.9(7) . . . . ?
C026 C01B C01D C02G -87.4(7) . . . . ?
B04A O00L C01E C01A -154.8(6) . . . . ?
B04A O00L C01E C00Y 30.6(8) . . . . ?
C01Z C01A C01E O00L 177.3(5) . . . . ?
O00M C01A C01E O00L -11.6(8) . . . . ?
C01Z C01A C01E C00Y -7.8(9) . . . . ?
O00M C01A C01E C00Y 163.2(5) . . . . ?
C02L C00Y C01E O00L -177.9(5) . . . . ?
C018 C00Y C01E O00L 11.5(8) . . . . ?
C02L C00Y C01E C01A 7.4(9) . . . . ?
C018 C00Y C01E C01A -163.2(5) . . . . ?
O00D C00Z C01F C02C 178.4(5) . . . . ?
C00X C00Z C01F C02C -7.1(9) . . . . ?
O00D C00Z C01F C01Q -7.4(8) . . . . ?
C00X C00Z C01F C01Q 167.0(5) . . . . ?
C02W N00W C01H C02V -5.3(7) . . . . ?
B04A N00W C01H C02V -174.6(5) . . . . ?
C02W N00W C01H C02P 163.9(5) . . . . ?
B04A N00W C01H C02P -5.4(8) . . . . ?
C01M C015 C01I C02Y 88.0(8) . . . . ?
C03H C015 C01I C02Y -92.6(7) . . . . ?
C01M C015 C01I C028 -95.0(7) . . . . ?
C03H C015 C01I C028 84.4(7) . . . . ?
B04B O00H C01J C01G 28.8(8) . . . . ?
B04B O00H C01J C013 -157.7(5) . . . . ?
C02O C01G C01J O00H 179.2(5) . . . . ?
C022 C01G C01J O00H 8.6(9) . . . . ?
C02O C01G C01J C013 5.7(9) . . . . ?
C022 C01G C01J C013 -164.9(6) . . . . ?
C03L C013 C01J O00H -179.4(5) . . . . ?
O00O C013 C01J O00H -8.9(9) . . . . ?
C03L C013 C01J C01G -5.6(9) . . . . ?
O00O C013 C01J C01G 165.0(5) . . . . ?
C01M N00Q C01K C01U 6.2(7) . . . . ?
B047 N00Q C01K C01U 174.1(5) . . . . ?
C01M N00Q C01K C014 -163.6(5) . . . . ?
B047 N00Q C01K C014 4.3(8) . . . . ?
C03V C014 C01K N00Q -168.0(6) . . . . ?
C021 C014 C01K N00Q 20.9(8) . . . . ?
C03V C014 C01K C01U 25.4(10) . . . . ?
C021 C014 C01K C01U -145.7(7) . . . . ?
C022 N00R C01L C01B -162.5(5) . . . . ?
B04B N00R C01L C01B 4.7(9) . . . . ?
C022 N00R C01L C03O 6.4(7) . . . . ?
B04B N00R C01L C03O 173.6(6) . . . . ?
C026 C01B C01L N00R -6.7(9) . . . . ?
C01D C01B C01L N00R 169.0(5) . . . . ?
C026 C01B C01L C03O -172.2(6) . . . . ?
C01D C01B C01L C03O 3.4(10) . . . . ?
C01K N00Q C01M C015 161.8(5) . . . . ?
B047 N00Q C01M C015 -5.3(9) . . . . ?
C01K N00Q C01M C01R -6.4(6) . . . . ?
B047 N00Q C01M C01R -173.6(5) . . . . ?
C03H C015 C01M N00Q -2.6(9) . . . . ?
C01I C015 C01M N00Q 176.8(5) . . . . ?
C03H C015 C01M C01R 162.1(6) . . . . ?
C01I C015 C01M C01R -18.5(10) . . . . ?
C018 N00V C01N C02B -161.9(6) . . . . ?
B04A N00V C01N C02B -0.3(9) . . . . ?
C018 N00V C01N C01T 6.5(7) . . . . ?
B04A N00V C01N C01T 168.1(6) . . . . ?
B04A O00K C01O C031 -157.7(5) . . . . ?
B04A O00K C01O C02P 27.7(8) . . . . ?
C01A O00M C01P C02T -118.5(6) . . . . ?
C01A O00M C01P C010 70.9(7) . . . . ?
O00J C010 C01P C02T 179.6(5) . . . . ?
C024 C010 C01P C02T -5.9(9) . . . . ?
O00J C010 C01P O00M -9.9(8) . . . . ?
C024 C010 C01P O00M 164.5(5) . . . . ?
C02D N00U C01Q C02E 6.4(7) . . . . ?
B048 N00U C01Q C02E 169.8(5) . . . . ?
C02D N00U C01Q C01F -161.5(5) . . . . ?
B048 N00U C01Q C01F 1.9(9) . . . . ?
C02C C01F C01Q N00U -162.6(6) . . . . ?
C00Z C01F C01Q N00U 23.6(8) . . . . ?
C02C C01F C01Q C02E 33.0(11) . . . . ?
C00Z C01F C01Q C02E -140.8(7) . . . . ?
N00Q C01M C01R C01U 4.2(6) . . . . ?
C015 C01M C01R C01U -162.0(6) . . . . ?
C01C C011 C01S C032 -2.4(9) . . . . ?
O00I C011 C01S C032 169.6(5) . . . . ?
C02B C01N C01T C029 162.5(7) . . . . ?
N00V C01N C01T C029 -3.8(7) . . . . ?
C01M C01R C01U C01K -0.7(7) . . . . ?
N00Q C01K C01U C01R -3.4(7) . . . . ?
C014 C01K C01U C01R 163.9(6) . . . . ?
C020 C019 C01W C02D -96.2(7) . . . . ?
C02I C019 C01W C02D 82.5(7) . . . . ?
C020 C019 C01W C027 87.1(8) . . . . ?
C02I C019 C01W C027 -94.2(7) . . . . ?
C01E C01A C01Z C03I 2.8(9) . . . . ?
O00M C01A C01Z C03I -168.3(5) . . . . ?
C02I C019 C020 C03E -3.7(9) . . . . ?
C01W C019 C020 C03E 174.9(6) . . . . ?
C02I C019 C020 C03S 177.2(6) . . . . ?
C01W C019 C020 C03S -4.2(9) . . . . ?
B047 O00G C021 C023 155.2(5) . . . . ?
B047 O00G C021 C014 -31.6(7) . . . . ?
C03V C014 C021 O00G -178.2(5) . . . . ?
C01K C014 C021 O00G -6.8(8) . . . . ?
C03V C014 C021 C023 -5.1(9) . . . . ?
C01K C014 C021 C023 166.3(6) . . . . ?
C01L N00R C022 C02K -7.4(7) . . . . ?
B04B N00R C022 C02K -175.7(5) . . . . ?
C01L N00R C022 C01G 158.6(5) . . . . ?
B04B N00R C022 C01G -9.7(8) . . . . ?
C01J C01G C022 N00R -18.4(8) . . . . ?
C02O C01G C022 N00R 171.2(6) . . . . ?
C01J C01G C022 C02K 143.3(7) . . . . ?
C02O C01G C022 C02K -27.1(10) . . . . ?
O00G C021 C023 C03Q 179.8(5) . . . . ?
C014 C021 C023 C03Q 6.4(9) . . . . ?
O00G C021 C023 O00N 8.8(8) . . . . ?
C014 C021 C023 O00N -164.6(5) . . . . ?
C00X O00N C023 C03Q 117.7(6) . . . . ?
C00X O00N C023 C021 -71.2(7) . . . . ?
O00J C010 C024 C03N 179.6(5) . . . . ?
C01P C010 C024 C03N 5.4(9) . . . . ?
O00J C010 C024 C025 9.0(8) . . . . ?
C01P C010 C024 C025 -165.2(6) . . . . ?
C026 N00S C025 C02A -5.0(6) . . . . ?
B04B N00S C025 C02A -170.7(5) . . . . ?
C026 N00S C025 C024 164.4(5) . . . . ?
B04B N00S C025 C024 -1.3(8) . . . . ?
C03N C024 C025 N00S 166.5(6) . . . . ?
C010 C024 C025 N00S -23.1(8) . . . . ?
C03N C024 C025 C02A -27.5(11) . . . . ?
C010 C024 C025 C02A 142.8(7) . . . . ?
C025 N00S C026 C01X 5.6(6) . . . . ?
B04B N00S C026 C01X 170.4(5) . . . . ?
C025 N00S C026 C01B -161.9(5) . . . . ?
B04B N00S C026 C01B 2.8(9) . . . . ?
C02A C01X C026 N00S -4.0(7) . . . . ?
C02A C01X C026 C01B 161.6(6) . . . . ?
C01L C01B C026 N00S 3.2(9) . . . . ?
C01D C01B C026 N00S -172.6(5) . . . . ?
C01L C01B C026 C01X -160.7(6) . . . . ?
C01D C01B C026 C01X 23.5(10) . . . . ?
C012 N00P C027 C01W 165.6(5) . . . . ?
B048 N00P C027 C01W -3.9(9) . . . . ?
C012 N00P C027 C037 -4.9(7) . . . . ?
B048 N00P C027 C037 -174.5(6) . . . . ?
C02D C01W C027 N00P 1.3(9) . . . . ?
C019 C01W C027 N00P 178.0(5) . . . . ?
C02D C01W C027 C037 168.9(7) . . . . ?
C019 C01W C027 C037 -14.5(11) . . . . ?
C02Y C01I C028 C035 -1.8(9) . . . . ?
C015 C01I C028 C035 -178.8(5) . . . . ?
C02Y C01I C028 C040 178.4(6) . . . . ?
C015 C01I C028 C040 1.4(9) . . . . ?
C01N C01T C029 C018 -0.1(7) . . . . ?
N00V C018 C029 C01T 4.2(7) . . . . ?
C00Y C018 C029 C01T -159.8(7) . . . . ?
C026 C01X C02A C025 1.0(7) . . . . ?
N00S C025 C02A C01X 2.4(7) . . . . ?
C024 C025 C02A C01X -164.5(6) . . . . ?
N00V C01N C02B C02W -2.0(9) . . . . ?
C01T C01N C02B C02W -166.9(7) . . . . ?
N00V C01N C02B C02R 176.2(5) . . . . ?
C01T C01N C02B C02R 11.3(10) . . . . ?
C00Z C01F C02C C02H 1.6(9) . . . . ?
C01Q C01F C02C C02H -171.9(6) . . . . ?
C01Q N00U C02D C01W 162.4(6) . . . . ?
B048 N00U C02D C01W 0.3(9) . . . . ?
C01Q N00U C02D C01V -6.7(7) . . . . ?
B048 N00U C02D C01V -168.8(6) . . . . ?
C027 C01W C02D N00U 0.3(9) . . . . ?
C019 C01W C02D N00U -176.4(5) . . . . ?
C027 C01W C02D C01V 165.9(7) . . . . ?
C019 C01W C02D C01V -10.8(11) . . . . ?
C02E C01V C02D N00U 4.3(7) . . . . ?
C02E C01V C02D C01W -162.8(7) . . . . ?
C02D C01V C02E C01Q -0.7(7) . . . . ?
N00U C01Q C02E C01V -3.4(7) . . . . ?
C01F C01Q C02E C01V 162.2(7) . . . . ?
C036 C01D C02G C03T -2.1(9) . . . . ?
C01B C01D C02G C03T 178.0(6) . . . . ?
C036 C01D C02G C046 179.1(6) . . . . ?
C01B C01D C02G C046 -0.8(9) . . . . ?
C01F C02C C02H C02U 3.4(9) . . . . ?
C020 C019 C02I C03G 1.5(9) . . . . ?
C01W C019 C02I C03G -177.2(6) . . . . ?
C020 C019 C02I C044 -177.2(6) . . . . ?
C01W C019 C02I C044 4.1(9) . . . . ?
N00R C022 C02K C03O 5.4(7) . . . . ?
C01G C022 C02K C03O -157.3(7) . . . . ?
C01E C00Y C02L C03I -2.1(9) . . . . ?
C018 C00Y C02L C03I 167.6(6) . . . . ?
O00F C01C C02M C033 178.5(5) . . . . ?
C011 C01C C02M C033 -5.1(9) . . . . ?
O00F C01C C02M C012 -10.0(8) . . . . ?
C011 C01C C02M C012 166.4(5) . . . . ?
N00P C012 C02M C033 -168.4(6) . . . . ?
C03W C012 C02M C033 26.7(11) . . . . ?
N00P C012 C02M C01C 20.6(8) . . . . ?
C03W C012 C02M C01C -144.3(7) . . . . ?
C03D C02J C02N C017 -1.5(9) . . . . ?
C03D C02J C02N C016 -171.3(6) . . . . ?
O00E C017 C02N C02J -178.0(5) . . . . ?
C03A C017 C02N C02J -1.8(9) . . . . ?
O00E C017 C02N C016 -7.6(9) . . . . ?
C03A C017 C02N C016 168.6(6) . . . . ?
N00T C016 C02N C02J -170.5(6) . . . . ?
C02S C016 C02N C02J 23.3(11) . . . . ?
N00T C016 C02N C017 19.3(8) . . . . ?
C02S C016 C02N C017 -146.9(7) . . . . ?
C01J C01G C02O C038 -1.8(9) . . . . ?
C022 C01G C02O C038 168.2(6) . . . . ?
O00K C01O C02P C03F 178.1(5) . . . . ?
C031 C01O C02P C03F 3.6(9) . . . . ?
O00K C01O C02P C01H 9.0(9) . . . . ?
C031 C01O C02P C01H -165.5(6) . . . . ?
N00W C01H C02P C03F 171.2(6) . . . . ?
C02V C01H C02P C03F -23.3(11) . . . . ?
N00W C01H C02P C01O -20.1(8) . . . . ?
C02V C01H C02P C01O 145.5(7) . . . . ?
C01N C02B C02R C03K 95.7(7) . . . . ?
C02W C02B C02R C03K -86.1(8) . . . . ?
C01N C02B C02R C03P -82.8(8) . . . . ?
C02W C02B C02R C03P 95.4(7) . . . . ?
N00T C016 C02S C02X -5.3(7) . . . . ?
C02N C016 C02S C02X 161.8(7) . . . . ?
O00M C01P C02T C03C -169.1(6) . . . . ?
C010 C01P C02T C03C 1.5(10) . . . . ?
C00Z C00X C02U C02H -2.8(9) . . . . ?
O00N C00X C02U C02H 167.8(5) . . . . ?
C02C C02H C02U C00X -3.0(9) . . . . ?
C02W C02Q C02V C01H -2.0(7) . . . . ?
N00W C01H C02V C02Q 4.5(7) . . . . ?
C02P C01H C02V C02Q -161.9(7) . . . . ?
C01H N00W C02W C02B -163.3(6) . . . . ?
B04A N00W C02W C02B 5.1(9) . . . . ?
C01H N00W C02W C02Q 4.0(7) . . . . ?
B04A N00W C02W C02Q 172.4(6) . . . . ?
C01N C02B C02W N00W -0.2(9) . . . . ?
C02R C02B C02W N00W -178.3(6) . . . . ?
C01N C02B C02W C02Q -163.6(7) . . . . ?
C02R C02B C02W C02Q 18.2(11) . . . . ?
C02V C02Q C02W N00W -1.1(7) . . . . ?
C02V C02Q C02W C02B 163.9(7) . . . . ?
C016 C02S C02X C03H 1.6(7) . . . . ?
C030 C02F C02Y C01I 0.6(9) . . . . ?
C030 C02F C02Y C03R -178.8(6) . . . . ?
C028 C01I C02Y C02F 0.5(9) . . . . ?
C015 C01I C02Y C02F 177.5(6) . . . . ?
C028 C01I C02Y C03R 179.9(6) . . . . ?
C015 C01I C02Y C03R -3.2(9) . . . . ?
C02Y C02F C030 C035 -0.5(9) . . . . ?
C02Y C02F C030 C049 178.4(6) . . . . ?
C013 O00O C031 C03M -117.0(6) . . . . ?
C013 O00O C031 C01O 73.3(7) . . . . ?
O00K C01O C031 C03M -179.1(5) . . . . ?
C02P C01O C031 C03M -4.3(9) . . . . ?
O00K C01O C031 O00O -9.7(8) . . . . ?
C02P C01O C031 O00O 165.1(5) . . . . ?
C011 C01S C032 C033 -1.5(9) . . . . ?
C01S C032 C033 C02M 2.1(9) . . . . ?
C01C C02M C033 C032 1.2(9) . . . . ?
C012 C02M C033 C032 -169.6(6) . . . . ?
C01I C028 C035 C030 1.9(9) . . . . ?
C040 C028 C035 C030 -178.2(6) . . . . ?
C02F C030 C035 C028 -0.8(9) . . . . ?
C049 C030 C035 C028 -179.7(6) . . . . ?
C02G C01D C036 C03B 3.2(9) . . . . ?
C01B C01D C036 C03B -176.8(5) . . . . ?
C02G C01D C036 C03Y -175.9(6) . . . . ?
C01B C01D C036 C03Y 4.1(9) . . . . ?
N00P C027 C037 C03W 2.5(7) . . . . ?
C01W C027 C037 C03W -166.1(7) . . . . ?
C01G C02O C038 C03L -2.3(10) . . . . ?
C011 O00I C03A C017 -61.7(8) . . . . ?
C011 O00I C03A C01Y 127.5(6) . . . . ?
O00E C017 C03A O00I 9.6(9) . . . . ?
C02N C017 C03A O00I -166.7(5) . . . . ?
O00E C017 C03A C01Y -179.9(5) . . . . ?
C02N C017 C03A C01Y 3.8(9) . . . . ?
C03D C01Y C03A O00I 168.5(6) . . . . ?
C03D C01Y C03A C017 -2.5(10) . . . . ?
C01D C036 C03B C041 -2.2(9) . . . . ?
C03Y C036 C03B C041 176.9(6) . . . . ?
C01P C02T C03C C03N 3.6(10) . . . . ?
C02N C02J C03D C01Y 2.9(10) . . . . ?
C03A C01Y C03D C02J -0.9(10) . . . . ?
C03G C039 C03E C020 0.3(9) . . . . ?
C042 C039 C03E C020 179.2(6) . . . . ?
C019 C020 C03E C039 2.8(9) . . . . ?
C03S C020 C03E C039 -178.1(6) . . . . ?
C01O C02P C03F C03U 0.6(10) . . . . ?
C01H C02P C03F C03U 169.1(6) . . . . ?
C019 C02I C03G C039 1.7(9) . . . . ?
C044 C02I C03G C039 -179.6(6) . . . . ?
C03E C039 C03G C02I -2.6(9) . . . . ?
C042 C039 C03G C02I 178.5(6) . . . . ?
C02S C02X C03H N00T 2.4(7) . . . . ?
C02S C02X C03H C015 -161.0(7) . . . . ?
C016 N00T C03H C02X -5.9(7) . . . . ?
B047 N00T C03H C02X -175.3(6) . . . . ?
C016 N00T C03H C015 160.3(5) . . . . ?
B047 N00T C03H C015 -9.1(9) . . . . ?
C01M C015 C03H C02X 171.0(6) . . . . ?
C01I C015 C03H C02X -8.4(11) . . . . ?
C01M C015 C03H N00T 9.1(9) . . . . ?
C01I C015 C03H N00T -170.3(5) . . . . ?
C00Y C02L C03I C01Z -3.1(9) . . . . ?
C01A C01Z C03I C02L 2.8(9) . . . . ?
C03X C02Z C03J C03K 0.2(10) . . . . ?
C043 C02Z C03J C03K 178.0(6) . . . . ?
C03P C02R C03K C03J 1.2(9) . . . . ?
C02B C02R C03K C03J -177.2(6) . . . . ?
C03P C02R C03K C03Z -176.7(6) . . . . ?
C02B C02R C03K C03Z 4.9(9) . . . . ?
C02Z C03J C03K C02R 0.2(10) . . . . ?
C02Z C03J C03K C03Z 178.0(6) . . . . ?
O00O C013 C03L C038 -169.4(5) . . . . ?
C01J C013 C03L C038 1.6(9) . . . . ?
C02O C038 C03L C013 2.5(10) . . . . ?
O00O C031 C03M C03U -168.7(6) . . . . ?
C01O C031 C03M C03U 0.8(9) . . . . ?
C010 C024 C03N C03C -0.5(9) . . . . ?
C025 C024 C03N C03C 169.4(6) . . . . ?
C02T C03C C03N C024 -4.0(10) . . . . ?
C022 C02K C03O C01L -1.4(7) . . . . ?
N00R C01L C03O C02K -2.9(7) . . . . ?
C01B C01L C03O C02K 164.0(7) . . . . ?
C03K C02R C03P C03X -2.8(10) . . . . ?
C02B C02R C03P C03X 175.6(6) . . . . ?
C03K C02R C03P C04E 178.9(7) . . . . ?
C02B C02R C03P C04E -2.6(10) . . . . ?
C021 C023 C03Q C034 -2.4(10) . . . . ?
O00N C023 C03Q C034 168.8(6) . . . . ?
C03V C034 C03Q C023 -3.0(10) . . . . ?
C01D C02G C03T C041 -0.2(10) . . . . ?
C046 C02G C03T C041 178.6(6) . . . . ?
C031 C03M C03U C03F 3.5(10) . . . . ?
C02P C03F C03U C03M -4.2(10) . . . . ?
C03Q C034 C03V C014 4.3(10) . . . . ?
C021 C014 C03V C034 -0.3(9) . . . . ?
C01K C014 C03V C034 -171.1(6) . . . . ?
C027 C037 C03W C012 0.7(8) . . . . ?
N00P C012 C03W C037 -3.7(7) . . . . ?
C02M C012 C03W C037 162.1(7) . . . . ?
C02R C03P C03X C02Z 3.2(10) . . . . ?
C04E C03P C03X C02Z -178.5(7) . . . . ?
C03J C02Z C03X C03P -1.9(10) . . . . ?
C043 C02Z C03X C03P -179.7(6) . . . . ?
C02G C03T C041 C03B 1.2(10) . . . . ?
C02G C03T C041 C04D -178.8(7) . . . . ?
C036 C03B C041 C03T 0.0(10) . . . . ?
C036 C03B C041 C04D 180.0(6) . . . . ?
C017 O00E B047 O00G -70.1(6) . . . . ?
C017 O00E B047 N00T 52.0(6) . . . . ?
C017 O00E B047 N00Q 169.6(5) . . . . ?
C021 O00G B047 O00E -73.7(6) . . . . ?
C021 O00G B047 N00T 167.5(5) . . . . ?
C021 O00G B047 N00Q 51.6(6) . . . . ?
C016 N00T B047 O00E -42.7(7) . . . . ?
C03H N00T B047 O00E 125.6(6) . . . . ?
C016 N00T B047 O00G 76.9(7) . . . . ?
C03H N00T B047 O00G -114.8(6) . . . . ?
C016 N00T B047 N00Q -166.4(5) . . . . ?
C03H N00T B047 N00Q 1.9(8) . . . . ?
C01K N00Q B047 O00E 81.3(7) . . . . ?
C01M N00Q B047 O00E -113.0(6) . . . . ?
C01K N00Q B047 O00G -39.9(7) . . . . ?
C01M N00Q B047 O00G 125.8(6) . . . . ?
C01K N00Q B047 N00T -160.3(5) . . . . ?
C01M N00Q B047 N00T 5.4(8) . . . . ?
C01C O00F B048 O00D -73.0(6) . . . . ?
C01C O00F B048 N00P 51.9(6) . . . . ?
C01C O00F B048 N00U 168.1(5) . . . . ?
C00Z O00D B048 O00F -68.0(6) . . . . ?
C00Z O00D B048 N00P 170.8(5) . . . . ?
C00Z O00D B048 N00U 54.6(6) . . . . ?
C012 N00P B048 O00F -43.5(7) . . . . ?
C027 N00P B048 O00F 125.1(6) . . . . ?
C012 N00P B048 O00D 78.4(7) . . . . ?
C027 N00P B048 O00D -113.1(7) . . . . ?
C012 N00P B048 N00U -164.6(5) . . . . ?
C027 N00P B048 N00U 4.0(8) . . . . ?
C01Q N00U B048 O00F 79.4(7) . . . . ?
C02D N00U B048 O00F -119.9(6) . . . . ?
C01Q N00U B048 O00D -40.8(7) . . . . ?
C02D N00U B048 O00D 119.8(6) . . . . ?
C01Q N00U B048 N00P -162.7(5) . . . . ?
C02D N00U B048 N00P -2.1(8) . . . . ?
C01O O00K B04A O00L 76.4(6) . . . . ?
C01O O00K B04A N00W -48.4(6) . . . . ?
C01O O00K B04A N00V -165.0(5) . . . . ?
C01E O00L B04A O00K 69.5(6) . . . . ?
C01E O00L B04A N00W -169.7(5) . . . . ?
C01E O00L B04A N00V -53.8(6) . . . . ?
C01H N00W B04A O00K 38.8(7) . . . . ?
C02W N00W B04A O00K -128.4(6) . . . . ?
C01H N00W B04A O00L -83.0(7) . . . . ?
C02W N00W B04A O00L 109.8(7) . . . . ?
C01H N00W B04A N00V 160.8(5) . . . . ?
C02W N00W B04A N00V -6.5(8) . . . . ?
C018 N00V B04A O00K -78.5(7) . . . . ?
C01N N00V B04A O00K 121.8(6) . . . . ?
C018 N00V B04A O00L 41.9(7) . . . . ?
C01N N00V B04A O00L -117.8(6) . . . . ?
C018 N00V B04A N00W 163.7(5) . . . . ?
C01N N00V B04A N00W 4.0(8) . . . . ?
C010 O00J B04B O00H 75.4(6) . . . . ?
C010 O00J B04B N00R -165.7(5) . . . . ?
C010 O00J B04B N00S -49.4(6) . . . . ?
C01J O00H B04B O00J 72.0(6) . . . . ?
C01J O00H B04B N00R -51.5(6) . . . . ?
C01J O00H B04B N00S -167.8(5) . . . . ?
C022 N00R B04B O00J -76.2(7) . . . . ?
C01L N00R B04B O00J 117.9(6) . . . . ?
C022 N00R B04B O00H 44.1(7) . . . . ?
C01L N00R B04B O00H -121.8(6) . . . . ?
C022 N00R B04B N00S 166.6(5) . . . . ?
C01L N00R B04B N00S 0.7(8) . . . . ?
C025 N00S B04B O00J 36.9(7) . . . . ?
C026 N00S B04B O00J -126.3(6) . . . . ?
C025 N00S B04B O00H -84.3(7) . . . . ?
C026 N00S B04B O00H 112.5(6) . . . . ?
C025 N00S B04B N00R 158.7(5) . . . . ?
C026 N00S B04B N00R -4.5(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C02A H40 Cl6 0.95 2.91 3.846(7) 170.8 4_565

_refine_diff_density_max         1.160
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.099


