# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_v20200118_nakazato_1_a
_database_code_depnum_ccdc_archive 'CCDC 2045674'
loop_
_audit_author_name
_audit_author_address
'Takumi Nakazato'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-11-21 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27.50 H17.50 B Cl7.50 N O2'
_chemical_formula_sum            'C27.50 H17.50 B Cl7.50 N O2'
_chemical_formula_weight         670.61

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                   9.5439(2)
_cell_length_b                   10.6657(2)
_cell_length_c                   14.8023(3)
_cell_angle_alpha                86.851(2)
_cell_angle_beta                 73.687(2)
_cell_angle_gamma                74.975(2)
_cell_volume                     1396.40(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      1.9600
_cell_measurement_theta_max      30.8750

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11533
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6203
_reflns_number_gt                5340
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_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)+(0.0694P)²+2.0816P] 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         6203
_refine_ls_number_parameters     427
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.003

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
C1 C 0.2875(3) 0.8676(2) 0.43969(16) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.3408(3) 0.9233(2) 0.50400(16) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.2737(3) 0.9283(2) 0.60386(16) 0.0190(5) Uani 1 1 d . . . . .
H1 H 0.1908 0.8941 0.6285 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3286(3) 0.9816(2) 0.66281(17) 0.0200(5) Uani 1 1 d . . . . .
H2 H 0.2788 0.9878 0.7268 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5393(3) 0.9714(2) 0.37016(16) 0.0173(5) Uani 1 1 d . . . . .
C6 C 0.4790(3) 0.9174(2) 0.30943(16) 0.0178(5) Uani 1 1 d . . . . .
C7 C 0.4692(3) 0.9736(2) 0.46845(16) 0.0164(5) Uani 1 1 d . . . . .
C8 C 0.1567(3) 0.8103(2) 0.46471(17) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.1600(3) 0.7060(2) 0.40922(17) 0.0217(5) Uani 1 1 d . . . . .
C10 C 0.0448(3) 0.6428(3) 0.43166(19) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.0521 0.5708 0.3962 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0802(3) 0.6869(3) 0.50650(19) 0.0266(5) Uani 1 1 d . . . . .
H4 H -0.1571 0.6443 0.5219 0.032 Uiso 1 1 calc R U . . .
C12 C -0.0918(3) 0.7955(2) 0.55927(18) 0.0233(5) Uani 1 1 d . . . . .
H5 H -0.1783 0.8274 0.6081 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0253(3) 0.8556(2) 0.53902(17) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.0172 0.9271 0.5751 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5373(3) 0.9100(2) 0.20594(16) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.5369(3) 0.7989(2) 0.15975(17) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.6055(3) 0.7786(3) 0.06384(18) 0.0253(5) Uani 1 1 d . . . . .
H7 H 0.6106 0.7019 0.0346 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6660(3) 0.8729(3) 0.01238(18) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.7138 0.8589 -0.0516 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6564(3) 0.9893(3) 0.05510(17) 0.0240(5) Uani 1 1 d . . . . .
H9 H 0.6926 1.0544 0.0192 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5926(3) 1.0073(2) 0.15152(17) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.5865 1.0847 0.1802 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2003(3) 0.8602(3) 0.22750(16) 0.0211(5) Uani 1 1 d . . . . .
C21 C 0.1360(3) 0.7986(3) 0.17438(19) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.1629 0.7084 0.1698 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0328(4) 0.8693(3) 0.1283(2) 0.0363(7) Uani 1 1 d . . . . .
H12 H -0.0082 0.8259 0.0935 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0089(3) 1.0022(3) 0.13372(19) 0.0333(7) Uani 1 1 d . . . . .
H13 H -0.0770 1.0489 0.1022 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0511(3) 1.0667(3) 0.18649(18) 0.0282(6) Uani 1 1 d . . . . .
H14 H 0.0221 1.1569 0.1916 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1554(3) 0.9952(3) 0.23178(17) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.1964 1.0393 0.2661 0.027 Uiso 1 1 calc R U . . .
N1 N 0.3622(2) 0.86242(19) 0.34680(14) 0.0168(4) Uani 1 1 d . . . . .
O1 O 0.4681(2) 0.71062(17) 0.21011(12) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.2771(2) 0.66675(16) 0.33165(12) 0.0228(4) Uani 1 1 d . . . . .
B1 B 0.3238(3) 0.7726(3) 0.27587(19) 0.0199(5) Uani 1 1 d . . . . .
C26 C -0.0418(9) 0.5361(8) 0.0210(6) 0.0535(19) Uani 0.5 1 d . . P A -1
H16 H -0.1163 0.6047 0.0631 0.064 Uiso 0.5 1 calc R U P A -1
C27 C 0.4223(4) 0.4117(3) 0.2125(2) 0.0389(7) Uani 1 1 d . U . . .
H17 H 0.4001 0.5036 0.2297 0.047 Uiso 0.394(3) 1 calc R U P B 1
H18 H 0.3947 0.5060 0.2226 0.047 Uiso 0.324(3) 1 calc R U P B 2
H19 H 0.3848 0.5044 0.2290 0.047 Uiso 0.283(3) 1 calc R U P B 3
C28 C 0.7194(4) 0.5577(3) 0.3215(2) 0.0380(7) Uani 1 1 d . . . . .
H20 H 0.6591 0.5453 0.2806 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1110(2) 0.4737(2) 0.07956(15) 0.0631(6) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.0346(3) 0.6132(2) -0.07772(18) 0.0671(6) Uani 0.5 1 d . . P A -1
Cl3 Cl -0.1277(3) 0.4295(3) 0.0152(3) 0.0888(9) Uani 0.5 1 d . . P A -1
Cl4 Cl 0.5707(9) 0.3349(7) 0.2770(7) 0.069(2) Uani 0.283(3) 1 d . . P B 3
Cl5 Cl 0.5189(14) 0.3949(16) 0.0971(10) 0.075(4) Uani 0.283(3) 1 d . U P B 3
Cl6 Cl 0.2820(10) 0.3439(7) 0.2472(5) 0.0468(13) Uani 0.283(3) 1 d . U P B 3
Cl7 Cl 0.4983(13) 0.3332(10) 0.3011(8) 0.063(4) Uani 0.324(3) 1 d . U P B 2
Cl8 Cl 0.550(2) 0.3688(14) 0.0988(11) 0.056(3) Uani 0.324(3) 1 d . U P B 2
Cl9 Cl 0.2603(13) 0.3573(13) 0.2164(9) 0.091(6) Uani 0.324(3) 1 d . U P B 2
Cl10 Cl 0.4582(8) 0.3254(7) 0.3037(4) 0.0416(12) Uani 0.394(3) 1 d . U P B 1
Cl11 Cl 0.5651(16) 0.3838(15) 0.1096(8) 0.073(3) Uani 0.394(3) 1 d . U P B 1
Cl12 Cl 0.2517(8) 0.3837(6) 0.1915(6) 0.0532(13) Uani 0.394(3) 1 d . U P A 1
Cl13 Cl 0.82428(9) 0.66881(8) 0.26990(6) 0.0400(2) Uani 1 1 d . . . . .
Cl14 Cl 0.59769(9) 0.61574(8) 0.43281(6) 0.0449(2) Uani 1 1 d . . . . .
Cl15 Cl 0.84235(11) 0.40690(8) 0.33527(7) 0.0549(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.356(3) . ?
C1 C2 1.417(3) . ?
C1 C8 1.476(3) . ?
C2 C7 1.419(3) . ?
C2 C3 1.434(3) . ?
C3 C4 1.351(3) . ?
C3 H1 0.9300 . ?
C4 C5 1.426(3) 2_676 ?
C4 H2 0.9300 . ?
C5 C6 1.411(3) . ?
C5 C7 1.419(3) . ?
C5 C4 1.426(3) 2_676 ?
C6 N1 1.360(3) . ?
C6 C14 1.475(3) . ?
C7 C7 1.440(5) 2_676 ?
C8 C9 1.408(3) . ?
C8 C13 1.409(3) . ?
C9 O2 1.353(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.377(4) . ?
C10 H3 0.9300 . ?
C11 C12 1.395(4) . ?
C11 H4 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H5 0.9300 . ?
C13 H6 0.9300 . ?
C14 C19 1.399(3) . ?
C14 C15 1.402(3) . ?
C15 O1 1.357(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.377(4) . ?
C16 H7 0.9300 . ?
C17 C18 1.394(4) . ?
C17 H8 0.9300 . ?
C18 C19 1.388(3) . ?
C18 H9 0.9300 . ?
C19 H10 0.9300 . ?
C20 C25 1.391(4) . ?
C20 C21 1.401(4) . ?
C20 B1 1.614(4) . ?
C21 C22 1.393(4) . ?
C21 H11 0.9300 . ?
C22 C23 1.370(5) . ?
C22 H12 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H13 0.9300 . ?
C24 C25 1.396(4) . ?
C24 H14 0.9300 . ?
C25 H15 0.9300 . ?
N1 B1 1.632(3) . ?
O1 B1 1.458(3) . ?
O2 B1 1.451(3) . ?
C26 Cl3 1.583(9) . ?
C26 Cl2 1.710(9) . ?
C26 Cl1 1.861(8) . ?
C26 H16 0.9800 . ?
C27 Cl6 1.630(9) . ?
C27 Cl10 1.657(8) . ?
C27 Cl5 1.691(14) . ?
C27 Cl11 1.714(12) . ?
C27 Cl7 1.745(10) . ?
C27 Cl8 1.781(16) . ?
C27 Cl9 1.773(11) . ?
C27 Cl12 1.840(8) . ?
C27 Cl4 1.913(8) . ?
C27 H17 0.9800 . ?
C27 H18 0.9800 . ?
C27 H19 0.9800 . ?
C28 Cl13 1.754(3) . ?
C28 Cl14 1.764(3) . ?
C28 Cl15 1.768(3) . ?
C28 H20 0.9800 . ?
Cl1 Cl12 2.424(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.9(2) . . ?
N1 C1 C8 115.4(2) . . ?
C2 C1 C8 125.6(2) . . ?
C1 C2 C7 118.6(2) . . ?
C1 C2 C3 123.2(2) . . ?
C7 C2 C3 118.2(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H1 119.4 . . ?
C2 C3 H1 119.4 . . ?
C3 C4 C5 122.0(2) . 2_676 ?
C3 C4 H2 119.0 . . ?
C5 C4 H2 119.0 2_676 . ?
C6 C5 C7 118.4(2) . . ?
C6 C5 C4 122.7(2) . 2_676 ?
C7 C5 C4 118.8(2) . 2_676 ?
N1 C6 C5 119.3(2) . . ?
N1 C6 C14 115.7(2) . . ?
C5 C6 C14 124.9(2) . . ?
C2 C7 C5 120.3(2) . . ?
C2 C7 C7 120.5(3) . 2_676 ?
C5 C7 C7 119.2(3) . 2_676 ?
C9 C8 C13 117.1(2) . . ?
C9 C8 C1 118.4(2) . . ?
C13 C8 C1 124.5(2) . . ?
O2 C9 C10 119.0(2) . . ?
O2 C9 C8 119.5(2) . . ?
C10 C9 C8 121.5(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H3 120.1 . . ?
C9 C10 H3 120.1 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H4 119.9 . . ?
C12 C11 H4 119.9 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H5 120.0 . . ?
C11 C12 H5 120.0 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H6 119.4 . . ?
C8 C13 H6 119.4 . . ?
C19 C14 C15 118.3(2) . . ?
C19 C14 C6 123.8(2) . . ?
C15 C14 C6 117.9(2) . . ?
O1 C15 C16 120.0(2) . . ?
O1 C15 C14 119.0(2) . . ?
C16 C15 C14 120.9(2) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H7 120.3 . . ?
C15 C16 H7 120.3 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H8 119.6 . . ?
C18 C17 H8 119.6 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H9 120.2 . . ?
C17 C18 H9 120.2 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H10 119.7 . . ?
C14 C19 H10 119.7 . . ?
C25 C20 C21 116.5(2) . . ?
C25 C20 B1 124.5(2) . . ?
C21 C20 B1 118.9(2) . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H11 119.2 . . ?
C20 C21 H11 119.2 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H12 119.7 . . ?
C21 C22 H12 119.7 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H13 120.2 . . ?
C24 C23 H13 120.2 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H14 120.3 . . ?
C25 C24 H14 120.3 . . ?
C20 C25 C24 122.4(3) . . ?
C20 C25 H15 118.8 . . ?
C24 C25 H15 118.8 . . ?
C1 N1 C6 124.0(2) . . ?
C1 N1 B1 118.9(2) . . ?
C6 N1 B1 116.73(19) . . ?
C15 O1 B1 111.94(19) . . ?
C9 O2 B1 113.95(19) . . ?
O2 B1 O1 104.4(2) . . ?
O2 B1 C20 114.7(2) . . ?
O1 B1 C20 114.8(2) . . ?
O2 B1 N1 106.27(19) . . ?
O1 B1 N1 106.0(2) . . ?
C20 B1 N1 109.93(19) . . ?
Cl3 C26 Cl2 120.9(5) . . ?
Cl3 C26 Cl1 111.7(5) . . ?
Cl2 C26 Cl1 106.3(4) . . ?
Cl3 C26 H16 105.6 . . ?
Cl2 C26 H16 105.6 . . ?
Cl1 C26 H16 105.6 . . ?
Cl6 C27 Cl5 117.1(6) . . ?
Cl10 C27 Cl11 115.9(6) . . ?
Cl7 C27 Cl8 111.5(7) . . ?
Cl7 C27 Cl9 107.6(5) . . ?
Cl8 C27 Cl9 106.9(9) . . ?
Cl10 C27 Cl12 109.0(4) . . ?
Cl11 C27 Cl12 109.1(6) . . ?
Cl6 C27 Cl4 108.9(4) . . ?
Cl5 C27 Cl4 104.4(6) . . ?
Cl10 C27 H17 107.5 . . ?
Cl11 C27 H17 107.5 . . ?
Cl12 C27 H17 107.5 . . ?
Cl7 C27 H18 110.3 . . ?
Cl8 C27 H18 110.3 . . ?
Cl9 C27 H18 110.3 . . ?
Cl6 C27 H19 108.7 . . ?
Cl5 C27 H19 108.7 . . ?
Cl4 C27 H19 108.7 . . ?
Cl13 C28 Cl14 110.63(18) . . ?
Cl13 C28 Cl15 109.94(18) . . ?
Cl14 C28 Cl15 108.96(17) . . ?
Cl13 C28 H20 109.1 . . ?
Cl14 C28 H20 109.1 . . ?
Cl15 C28 H20 109.1 . . ?
C26 Cl1 Cl12 164.0(4) . . ?
C27 Cl12 Cl1 132.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C7 1.0(3) . . . . ?
C8 C1 C2 C7 179.5(2) . . . . ?
N1 C1 C2 C3 -177.2(2) . . . . ?
C8 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C2 C3 C4 C5 -3.8(4) . . . 2_676 ?
C7 C5 C6 N1 -4.0(3) . . . . ?
C4 C5 C6 N1 173.2(2) 2_676 . . . ?
C7 C5 C6 C14 178.9(2) . . . . ?
C4 C5 C6 C14 -3.9(4) 2_676 . . . ?
C1 C2 C7 C5 1.9(3) . . . . ?
C3 C2 C7 C5 -179.8(2) . . . . ?
C1 C2 C7 C7 -177.6(2) . . . 2_676 ?
C3 C2 C7 C7 0.8(4) . . . 2_676 ?
C6 C5 C7 C2 -0.5(3) . . . . ?
C4 C5 C7 C2 -177.8(2) 2_676 . . . ?
C6 C5 C7 C7 179.0(2) . . . 2_676 ?
C4 C5 C7 C7 1.7(4) 2_676 . . 2_676 ?
N1 C1 C8 C9 30.5(3) . . . . ?
C2 C1 C8 C9 -148.0(2) . . . . ?
N1 C1 C8 C13 -147.3(2) . . . . ?
C2 C1 C8 C13 34.2(4) . . . . ?
C13 C8 C9 O2 173.8(2) . . . . ?
C1 C8 C9 O2 -4.2(3) . . . . ?
C13 C8 C9 C10 -5.6(4) . . . . ?
C1 C8 C9 C10 176.4(2) . . . . ?
O2 C9 C10 C11 -175.5(2) . . . . ?
C8 C9 C10 C11 3.8(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -2.8(4) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C9 C8 C13 C12 3.2(3) . . . . ?
C1 C8 C13 C12 -178.9(2) . . . . ?
N1 C6 C14 C19 145.3(2) . . . . ?
C5 C6 C14 C19 -37.5(4) . . . . ?
N1 C6 C14 C15 -34.6(3) . . . . ?
C5 C6 C14 C15 142.6(2) . . . . ?
C19 C14 C15 O1 -172.6(2) . . . . ?
C6 C14 C15 O1 7.4(3) . . . . ?
C19 C14 C15 C16 7.5(4) . . . . ?
C6 C14 C15 C16 -172.6(2) . . . . ?
O1 C15 C16 C17 175.7(2) . . . . ?
C14 C15 C16 C17 -4.4(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C19 3.6(4) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C15 C14 C19 C18 -5.1(4) . . . . ?
C6 C14 C19 C18 175.0(2) . . . . ?
C25 C20 C21 C22 0.1(4) . . . . ?
B1 C20 C21 C22 -177.7(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
B1 C20 C25 C24 178.2(2) . . . . ?
C23 C24 C25 C20 -1.1(4) . . . . ?
C2 C1 N1 C6 -5.8(3) . . . . ?
C8 C1 N1 C6 175.5(2) . . . . ?
C2 C1 N1 B1 167.4(2) . . . . ?
C8 C1 N1 B1 -11.3(3) . . . . ?
C5 C6 N1 C1 7.3(3) . . . . ?
C14 C6 N1 C1 -175.3(2) . . . . ?
C5 C6 N1 B1 -166.0(2) . . . . ?
C14 C6 N1 B1 11.4(3) . . . . ?
C16 C15 O1 B1 -137.2(2) . . . . ?
C14 C15 O1 B1 42.8(3) . . . . ?
C10 C9 O2 B1 137.1(2) . . . . ?
C8 C9 O2 B1 -42.2(3) . . . . ?
C9 O2 B1 O1 167.79(19) . . . . ?
C9 O2 B1 C20 -65.7(3) . . . . ?
C9 O2 B1 N1 56.0(3) . . . . ?
C15 O1 B1 O2 -172.50(19) . . . . ?
C15 O1 B1 C20 61.0(3) . . . . ?
C15 O1 B1 N1 -60.5(2) . . . . ?
C25 C20 B1 O2 130.9(2) . . . . ?
C21 C20 B1 O2 -51.4(3) . . . . ?
C25 C20 B1 O1 -108.1(3) . . . . ?
C21 C20 B1 O1 69.5(3) . . . . ?
C25 C20 B1 N1 11.2(3) . . . . ?
C21 C20 B1 N1 -171.1(2) . . . . ?
C1 N1 B1 O2 -29.5(3) . . . . ?
C6 N1 B1 O2 144.2(2) . . . . ?
C1 N1 B1 O1 -140.2(2) . . . . ?
C6 N1 B1 O1 33.5(3) . . . . ?
C1 N1 B1 C20 95.2(2) . . . . ?
C6 N1 B1 C20 -91.1(2) . . . . ?
Cl3 C26 Cl1 Cl12 -59.0(13) . . . . ?
Cl2 C26 Cl1 Cl12 167.2(9) . . . . ?
Cl6 C27 Cl12 Cl1 172.3(9) . . . . ?
Cl10 C27 Cl12 Cl1 177.1(4) . . . . ?
Cl5 C27 Cl12 Cl1 -48.3(7) . . . . ?
Cl11 C27 Cl12 Cl1 -55.4(7) . . . . ?
Cl7 C27 Cl12 Cl1 179.0(5) . . . . ?
Cl8 C27 Cl12 Cl1 -58.1(5) . . . . ?
Cl9 C27 Cl12 Cl1 180(2) . . . . ?
Cl4 C27 Cl12 Cl1 -165.4(5) . . . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.086

_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_nakazato_a
_database_code_depnum_ccdc_archive 'CCDC 2045675'
loop_
_audit_author_name
_audit_author_address
'Takumi Nakazato'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-11-21 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60.50 H42 B2 N2 O4'
_chemical_formula_sum            'C60.50 H42 B2 N2 O4'
_chemical_formula_weight         882.58

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   17.3635(5)
_cell_length_b                   15.4653(5)
_cell_length_c                   16.2291(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4358.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    13602
_cell_measurement_theta_min      1.7960
_cell_measurement_theta_max      31.1000

_exptl_crystal_description       block
_exptl_crystal_colour            'fluorescent dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41429
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12268
_reflns_number_gt                9442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.947
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0634P)²+4.0639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12268
_refine_ls_number_parameters     726
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.096
_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
C1 C 0.6321(2) 0.3685(2) 0.1306(2) 0.0196(8) Uani 1 1 d . . . . .
C2 C 0.5548(2) 0.3954(2) 0.1324(2) 0.0185(7) Uani 1 1 d . . . . .
C3 C 0.4922(2) 0.3365(2) 0.1446(2) 0.0206(8) Uani 1 1 d . . . . .
H3 H 0.502537 0.278199 0.153051 0.022(11) Uiso 1 1 calc R . . . .
C4 C 0.4182(2) 0.3644(2) 0.1439(2) 0.0194(7) Uani 1 1 d . . . . .
H4 H 0.378607 0.324627 0.151392 0.018(11) Uiso 1 1 calc R . . . .
C5 C 0.6004(2) 0.5466(2) 0.1320(2) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.6763(2) 0.5149(2) 0.1317(2) 0.0180(7) Uani 1 1 d . . . . .
C7 C 0.5390(2) 0.4855(2) 0.1308(2) 0.0166(7) Uani 1 1 d . . . . .
C8 C 0.6566(2) 0.2774(2) 0.1280(3) 0.0209(8) Uani 1 1 d . . . . .
C9 C 0.7255(2) 0.2547(3) 0.1684(3) 0.0209(8) Uani 1 1 d . . . . .
C10 C 0.7467(2) 0.1682(3) 0.1750(3) 0.0257(9) Uani 1 1 d . . . . .
H10 H 0.790204 0.152963 0.205108 0.028(13) Uiso 1 1 calc R . . . .
C11 C 0.7035(2) 0.1051(3) 0.1372(3) 0.0291(9) Uani 1 1 d . . . . .
H11 H 0.717727 0.047434 0.142554 0.033(13) Uiso 1 1 calc R . . . .
C12 C 0.6392(2) 0.1265(3) 0.0915(3) 0.0288(9) Uani 1 1 d . . . . .
H12 H 0.611717 0.083649 0.064112 0.011(10) Uiso 1 1 calc R . . . .
C13 C 0.6156(2) 0.2126(3) 0.0865(3) 0.0241(8) Uani 1 1 d . . . . .
H13 H 0.572432 0.227104 0.055582 0.030(13) Uiso 1 1 calc R . . . .
C14 C 0.7450(2) 0.5704(2) 0.1348(2) 0.0193(7) Uani 1 1 d . . . . .
C15 C 0.8087(2) 0.5410(2) 0.1804(2) 0.0204(8) Uani 1 1 d . . . . .
C16 C 0.8719(2) 0.5936(3) 0.1931(3) 0.0245(8) Uani 1 1 d . . . . .
H16 H 0.912740 0.574414 0.225406 0.023(12) Uiso 1 1 calc R . . . .
C17 C 0.8743(2) 0.6743(3) 0.1578(3) 0.0296(9) Uani 1 1 d . . . . .
H17 H 0.916284 0.710264 0.167434 0.017(11) Uiso 1 1 calc R . . . .
C18 C 0.8147(2) 0.7022(3) 0.1080(3) 0.0290(9) Uani 1 1 d . . . . .
H18 H 0.817738 0.755892 0.082292 0.034(14) Uiso 1 1 calc R . . . .
C19 C 0.7506(2) 0.6507(3) 0.0962(3) 0.0245(8) Uani 1 1 d . . . . .
H19 H 0.710856 0.669687 0.062309 0.043(15) Uiso 1 1 calc R . . . .
C20 C 0.8253(2) 0.3906(3) 0.0704(3) 0.0231(8) Uani 1 1 d . . . . .
C21 C 0.9054(2) 0.4027(3) 0.0721(3) 0.0281(9) Uani 1 1 d . . . . .
H21 H 0.929074 0.413525 0.122444 0.048(17) Uiso 1 1 calc R . . . .
C22 C 0.9500(3) 0.3992(3) 0.0026(3) 0.0335(10) Uani 1 1 d . . . . .
H22 H 1.002947 0.407212 0.006504 0.015(10) Uiso 1 1 calc R . . . .
C23 C 0.9167(3) 0.3840(3) -0.0733(3) 0.0336(10) Uani 1 1 d . . . . .
H23 H 0.946849 0.382496 -0.120707 0.053(17) Uiso 1 1 calc R . . . .
C24 C 0.8378(3) 0.3708(3) -0.0781(3) 0.0307(10) Uani 1 1 d . . . . .
H24 H 0.814769 0.358924 -0.128566 0.039(15) Uiso 1 1 calc R . . . .
C25 C 0.7933(2) 0.3755(3) -0.0072(3) 0.0259(9) Uani 1 1 d . . . . .
H25 H 0.740274 0.368305 -0.011526 0.011(10) Uiso 1 1 calc R . . . .
N1 N 0.68967(18) 0.4282(2) 0.1339(2) 0.0197(7) Uani 1 1 d . . . . .
B1 B 0.7764(2) 0.3965(3) 0.1547(3) 0.0200(8) Uani 1 1 d . . . . .
O1 O 0.76987(15) 0.31702(18) 0.20230(18) 0.0221(6) Uani 1 1 d . . . . .
O2 O 0.80771(15) 0.45991(17) 0.21216(17) 0.0212(6) Uani 1 1 d . . . . .
C35 C 0.7896(3) 0.7893(4) 0.3220(4) 0.0495(14) Uani 1 1 d . . . . .
H35 H 0.802487 0.841375 0.296941 0.052(17) Uiso 1 1 calc R . . . .
C38 C 0.7527(3) 0.6323(3) 0.3928(3) 0.0340(10) Uani 1 1 d . . . . .
H38 H 0.740364 0.579991 0.417806 0.025(12) Uiso 1 1 calc R . . . .
C42 C 0.3339(4) 0.9153(4) 0.3490(4) 0.0517(15) Uani 1 1 d . . . . .
H42 H 0.300570 0.962045 0.344296 0.052(17) Uiso 1 1 calc R . . . .
C43 C 0.3086(3) 0.8398(4) 0.3877(3) 0.0457(13) Uani 1 1 d . . . . .
H43 H 0.260175 0.837506 0.411991 0.031(13) Uiso 1 1 calc R . . . .
C45 C 0.5967(3) 0.8470(3) 0.4407(3) 0.0422(13) Uani 1 1 d . . . . .
C47 C 0.5710(9) 0.8455(8) 0.5828(7) 0.053(3) Uani 0.510(7) 1 d . . P A 1
H47 H 0.537117 0.832253 0.625409 0.14(8) Uiso 0.510(7) 1 calc R . P A 1
C48 C 0.6398(11) 0.8876(10) 0.5992(10) 0.054(4) Uani 0.510(7) 1 d . . P A 1
H48 H 0.653203 0.900576 0.653347 0.14(8) Uiso 0.510(7) 1 calc R . P A 1
C49 C 0.6864(7) 0.9094(7) 0.5386(7) 0.047(3) Uani 0.510(7) 1 d . . P A 1
H49 H 0.731524 0.939299 0.550574 0.07(4) Uiso 0.510(7) 1 calc R . P A 1
C50 C 0.6699(6) 0.8890(6) 0.4576(7) 0.040(3) Uani 0.510(7) 1 d . . P A 1
H50 H 0.704348 0.901698 0.415370 0.07(4) Uiso 0.510(7) 1 calc R . P A 1
C51 C 0.5473(6) 0.9210(7) 0.4744(7) 0.037(2) Uani 0.490(7) 1 d . . P A 2
H51 H 0.514741 0.949665 0.438010 0.01(2) Uiso 0.490(7) 1 calc R . P A 2
C52 C 0.5482(7) 0.9474(7) 0.5543(7) 0.046(3) Uani 0.490(7) 1 d . . P A 2
H52 H 0.515003 0.991196 0.570914 0.03(3) Uiso 0.490(7) 1 calc R . P A 2
C53 C 0.5980(10) 0.9102(10) 0.6124(8) 0.050(3) Uani 0.490(7) 1 d . . P A 2
H53 H 0.601209 0.931231 0.665984 0.07(4) Uiso 0.490(7) 1 calc R . P A 2
C54 C 0.6420(10) 0.8411(12) 0.5865(8) 0.058(4) Uani 0.490(7) 1 d . . P A 2
H70 H 0.675027 0.814161 0.623659 0.070 Uiso 0.490(7) 1 calc R U P A 2
C55 C 0.6380(8) 0.8116(8) 0.5075(7) 0.056(4) Uani 0.490(7) 1 d . . P A 2
H55 H 0.665998 0.761749 0.496221 0.068 Uiso 0.490(7) 1 calc R U P A 2
B2 B 0.5875(3) 0.8156(3) 0.3469(4) 0.0346(12) Uani 1 1 d . . . . .
C26 C 0.6140(3) 0.6516(3) 0.3489(2) 0.0259(9) Uani 1 1 d . . . . .
C27 C 0.5917(3) 0.5640(3) 0.3413(3) 0.0259(9) Uani 1 1 d . . . . .
C28 C 0.6450(2) 0.4954(3) 0.3269(3) 0.0256(9) Uani 1 1 d . . . . .
H28 H 0.696490 0.508618 0.317567 0.011(10) Uiso 1 1 calc R . . . .
C29 C 0.6227(3) 0.4116(3) 0.3266(3) 0.0268(9) Uani 1 1 d . . . . .
H29 H 0.658910 0.368462 0.316885 0.021(11) Uiso 1 1 calc R . . . .
C30 C 0.4561(3) 0.6113(3) 0.3411(3) 0.0259(9) Uani 1 1 d . . . . .
C31 C 0.4826(3) 0.6973(3) 0.3488(3) 0.0282(9) Uani 1 1 d . . . . .
C32 C 0.5124(2) 0.5443(3) 0.3413(2) 0.0246(8) Uani 1 1 d . . . . .
C33 C 0.6943(3) 0.6805(3) 0.3551(3) 0.0308(10) Uani 1 1 d . . . . .
C34 C 0.7134(3) 0.7622(3) 0.3243(3) 0.0363(11) Uani 1 1 d . . . . .
C36 C 0.8464(3) 0.7382(4) 0.3573(4) 0.0476(14) Uani 1 1 d . . . . .
H36 H 0.897340 0.756633 0.356174 0.060(19) Uiso 1 1 calc R . . . .
C37 C 0.8280(3) 0.6606(4) 0.3939(3) 0.0382(11) Uani 1 1 d . . . . .
H37 H 0.866055 0.627540 0.419160 0.036(14) Uiso 1 1 calc R . . . .
C39 C 0.4304(3) 0.7727(3) 0.3536(3) 0.0341(10) Uani 1 1 d . . . . .
C40 C 0.4565(3) 0.8519(3) 0.3225(3) 0.0359(11) Uani 1 1 d . . . . .
C41 C 0.4067(3) 0.9216(4) 0.3179(3) 0.0445(13) Uani 1 1 d . . . . .
H41 H 0.422855 0.972902 0.293537 0.06(2) Uiso 1 1 calc R . . . .
C44 C 0.3568(3) 0.7685(3) 0.3893(3) 0.0388(12) Uani 1 1 d . . . . .
H44 H 0.340344 0.717568 0.414109 0.049(17) Uiso 1 1 calc R . . . .
C46 C 0.5529(7) 0.8230(7) 0.5008(6) 0.041(3) Uani 0.510(7) 1 d . . P A 1
H46 H 0.508966 0.790582 0.489911 0.02(2) Uiso 0.510(7) 1 calc R . P A 1
N2 N 0.5589(2) 0.7137(2) 0.3498(2) 0.0278(8) Uani 1 1 d . . . . .
O3 O 0.6575(2) 0.8159(2) 0.2970(2) 0.0426(9) Uani 1 1 d . . . . .
O4 O 0.5299(2) 0.8603(2) 0.2970(2) 0.0371(8) Uani 1 1 d . . . . .
C56 C 1.0605(3) 0.0901(3) 0.1552(3) 0.0324(10) Uani 1 1 d . . . . .
C57 C 1.0324(3) 0.1114(3) 0.2323(3) 0.0325(10) Uani 1 1 d . . . . .
H57 H 1.053722 0.085921 0.278962 0.061(19) Uiso 1 1 calc R . . . .
C58 C 0.9731(3) 0.1701(3) 0.2407(3) 0.0394(12) Uani 1 1 d . . . . .
H58 H 0.954578 0.183746 0.292872 0.058(18) Uiso 1 1 calc R . . . .
C59 C 0.9412(3) 0.2087(3) 0.1722(4) 0.0436(13) Uani 1 1 d . . . . .
H59 H 0.902263 0.249493 0.177982 0.10(3) Uiso 1 1 calc R . . . .
C60 C 0.9677(4) 0.1863(4) 0.0949(4) 0.0492(15) Uani 1 1 d . . . . .
H60 H 0.945654 0.210835 0.048165 0.07(2) Uiso 1 1 calc R . . . .
C61 C 1.0273(3) 0.1269(3) 0.0871(3) 0.0438(13) Uani 1 1 d . . . . .
H61 H 1.044863 0.111950 0.034867 0.047(16) Uiso 1 1 calc R . . . .
C62 C 0.4543(5) 0.4915(8) 0.5519(5) 0.067(2) Uani 0.5 1 d G U P B -1
C63 C 0.4858(6) 0.5741(7) 0.5512(8) 0.072(3) Uani 0.5 1 d G U P B -1
H63 H 0.453725 0.622269 0.551961 0.087 Uiso 0.5 1 calc R U P B -1
C64 C 0.5653(6) 0.5848(7) 0.5492(9) 0.077(3) Uani 0.5 1 d G U P B -1
H64 H 0.586363 0.640053 0.548766 0.093 Uiso 0.5 1 calc R U P B -1
C65 C 0.6132(4) 0.5128(9) 0.5480(7) 0.078(3) Uani 0.5 1 d G U P B -1
H65 H 0.666394 0.519947 0.546761 0.093 Uiso 0.5 1 calc R U P B -1
C66 C 0.5817(6) 0.4302(7) 0.5488(9) 0.085(3) Uani 0.5 1 d G U P B -1
H66 H 0.613789 0.382056 0.547951 0.102 Uiso 0.5 1 calc R U P B -1
C67 C 0.5022(7) 0.4195(6) 0.5507(8) 0.083(3) Uani 0.5 1 d G U P B -1
H67 H 0.481152 0.364270 0.551146 0.100 Uiso 0.5 1 calc R U P B -1
C68 C 0.3837(10) 0.4408(14) 0.5584(11) 0.086(4) Uani 0.5 1 d . U P B -1
H68 H 0.387677 0.401697 0.604172 0.129 Uiso 0.5 1 calc R U P B -1
H68A H 0.376150 0.408375 0.508578 0.129 Uiso 0.5 1 calc R U P B -1
H68B H 0.340689 0.478831 0.566746 0.129 Uiso 0.5 1 calc R U P B -1
C69 C 1.1265(3) 0.0282(4) 0.1466(5) 0.0574(18) Uani 1 1 d . . . . .
H69 H 1.119103 -0.006795 0.098426 0.18(5) Uiso 1 1 calc R . . . .
H69A H 1.128934 -0.008265 0.194438 0.12(4) Uiso 1 1 calc R . . . .
H69B H 1.173749 0.060018 0.141542 0.10(3) Uiso 1 1 calc R . . . .


_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
C1 N1 1.361(5) . ?
C1 C2 1.407(5) . ?
C1 C8 1.472(5) . ?
C2 C7 1.419(5) . ?
C2 C3 1.431(5) . ?
C3 C4 1.356(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.427(5) 2_665 ?
C4 H4 0.9300 . ?
C5 C6 1.407(5) . ?
C5 C7 1.424(5) . ?
C6 N1 1.362(5) . ?
C6 C14 1.471(5) . ?
C7 C7 1.428(7) 2_665 ?
C8 C13 1.401(6) . ?
C8 C9 1.409(6) . ?
C9 O1 1.351(5) . ?
C9 C10 1.391(6) . ?
C10 C11 1.374(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.393(6) . ?
C14 C15 1.406(5) . ?
C15 O2 1.355(5) . ?
C15 C16 1.382(6) . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.396(6) . ?
C20 C21 1.403(6) . ?
C20 B1 1.613(6) . ?
C21 C22 1.370(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N1 B1 1.619(5) . ?
B1 O1 1.455(5) . ?
B1 O2 1.459(5) . ?
C35 C36 1.386(8) . ?
C35 C34 1.387(7) . ?
C35 H35 0.9300 . ?
C38 C37 1.380(7) . ?
C38 C33 1.399(7) . ?
C38 H38 0.9300 . ?
C42 C41 1.363(9) . ?
C42 C43 1.396(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(7) . ?
C43 H43 0.9300 . ?
C45 C46 1.291(12) . ?
C45 C55 1.410(12) . ?
C45 C50 1.453(12) . ?
C45 C51 1.531(12) . ?
C45 B2 1.606(8) . ?
C47 C48 1.39(2) . ?
C47 C46 1.411(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.32(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(14) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.360(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.402(19) . ?
C52 H52 0.9300 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.363(17) . ?
C54 H70 0.9300 . ?
C55 H55 0.9300 . ?
B2 O3 1.460(7) . ?
B2 O4 1.460(6) . ?
B2 N2 1.653(6) . ?
C26 N2 1.356(6) . ?
C26 C27 1.414(6) . ?
C26 C33 1.467(6) . ?
C27 C32 1.411(6) . ?
C27 C28 1.427(6) . ?
C28 C29 1.351(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.433(6) 2_665 ?
C29 H29 0.9300 . ?
C30 C31 1.414(6) . ?
C30 C32 1.425(6) . ?
C31 N2 1.348(6) . ?
C31 C39 1.479(6) . ?
C32 C32 1.437(8) 2_665 ?
C33 C34 1.399(7) . ?
C34 O3 1.353(6) . ?
C36 C37 1.378(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C40 1.400(7) . ?
C39 C44 1.404(7) . ?
C40 O4 1.347(6) . ?
C40 C41 1.383(7) . ?
C41 H41 0.9300 . ?
C44 H44 0.9300 . ?
C46 H46 0.9300 . ?
C56 C61 1.372(8) . ?
C56 C57 1.382(7) . ?
C56 C69 1.500(7) . ?
C57 C58 1.380(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.378(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.380(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.389(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C62 C68 1.460(19) . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C69 H69 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.9(3) . . ?
N1 C1 C8 115.9(3) . . ?
C2 C1 C8 124.1(3) . . ?
C1 C2 C7 118.3(3) . . ?
C1 C2 C3 122.6(4) . . ?
C7 C2 C3 118.8(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.4(3) . 2_665 ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 2_665 . ?
C6 C5 C7 118.1(3) . . ?
C6 C5 C4 123.2(3) . 2_665 ?
C7 C5 C4 118.2(3) . 2_665 ?
N1 C6 C5 120.2(3) . . ?
N1 C6 C14 115.9(3) . . ?
C5 C6 C14 123.9(3) . . ?
C2 C7 C5 120.4(3) . . ?
C2 C7 C7 119.4(4) . 2_665 ?
C5 C7 C7 120.1(4) . 2_665 ?
C13 C8 C9 118.4(3) . . ?
C13 C8 C1 123.4(4) . . ?
C9 C8 C1 118.1(4) . . ?
O1 C9 C10 120.3(4) . . ?
O1 C9 C8 119.7(3) . . ?
C10 C9 C8 120.0(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C19 C14 C15 118.1(4) . . ?
C19 C14 C6 124.1(4) . . ?
C15 C14 C6 117.8(3) . . ?
O2 C15 C16 119.9(4) . . ?
O2 C15 C14 119.3(3) . . ?
C16 C15 C14 120.8(4) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C25 C20 C21 115.8(4) . . ?
C25 C20 B1 124.4(4) . . ?
C21 C20 B1 119.8(4) . . ?
C22 C21 C20 122.6(5) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 122.3(4) . . ?
C24 C25 H25 118.8 . . ?
C20 C25 H25 118.8 . . ?
C1 N1 C6 122.8(3) . . ?
C1 N1 B1 119.0(3) . . ?
C6 N1 B1 117.5(3) . . ?
O1 B1 O2 104.9(3) . . ?
O1 B1 C20 116.3(3) . . ?
O2 B1 C20 112.5(3) . . ?
O1 B1 N1 107.1(3) . . ?
O2 B1 N1 106.0(3) . . ?
C20 B1 N1 109.3(3) . . ?
C9 O1 B1 115.5(3) . . ?
C15 O2 B1 112.6(3) . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C38 C33 121.6(5) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C41 C42 C43 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C46 C45 C50 120.1(8) . . ?
C55 C45 C51 107.5(7) . . ?
C46 C45 B2 124.8(6) . . ?
C55 C45 B2 131.4(6) . . ?
C50 C45 B2 113.6(6) . . ?
C51 C45 B2 120.6(6) . . ?
C48 C47 C46 119.2(14) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C49 C48 C47 120.4(13) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.7(12) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C45 117.5(10) . . ?
C49 C50 H50 121.2 . . ?
C45 C50 H50 121.2 . . ?
C52 C51 C45 123.9(9) . . ?
C52 C51 H51 118.0 . . ?
C45 C51 H51 118.0 . . ?
C51 C52 C53 121.7(11) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 117.0(11) . . ?
C54 C53 H53 121.5 . . ?
C52 C53 H53 121.5 . . ?
C55 C54 C53 121.1(13) . . ?
C55 C54 H70 119.4 . . ?
C53 C54 H70 119.4 . . ?
C54 C55 C45 128.3(12) . . ?
C54 C55 H55 115.9 . . ?
C45 C55 H55 115.9 . . ?
O3 B2 O4 105.1(4) . . ?
O3 B2 C45 116.3(4) . . ?
O4 B2 C45 116.8(4) . . ?
O3 B2 N2 105.6(4) . . ?
O4 B2 N2 105.1(4) . . ?
C45 B2 N2 106.9(4) . . ?
N2 C26 C27 119.1(4) . . ?
N2 C26 C33 117.0(4) . . ?
C27 C26 C33 123.9(4) . . ?
C32 C27 C26 118.3(4) . . ?
C32 C27 C28 118.2(4) . . ?
C26 C27 C28 123.3(4) . . ?
C29 C28 C27 121.9(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.6(4) . 2_665 ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 2_665 . ?
C31 C30 C32 117.4(4) . . ?
C31 C30 C29 124.0(4) . 2_665 ?
C32 C30 C29 118.4(4) . 2_665 ?
N2 C31 C30 119.9(4) . . ?
N2 C31 C39 117.0(4) . . ?
C30 C31 C39 123.1(4) . . ?
C27 C32 C30 120.9(4) . . ?
C27 C32 C32 119.9(5) . 2_665 ?
C30 C32 C32 119.2(5) . 2_665 ?
C34 C33 C38 117.7(4) . . ?
C34 C33 C26 118.4(4) . . ?
C38 C33 C26 123.8(4) . . ?
O3 C34 C35 119.4(5) . . ?
O3 C34 C33 120.1(4) . . ?
C35 C34 C33 120.5(5) . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.3(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C40 C39 C44 118.9(5) . . ?
C40 C39 C31 118.2(4) . . ?
C44 C39 C31 122.9(4) . . ?
O4 C40 C41 120.1(5) . . ?
O4 C40 C39 120.0(4) . . ?
C41 C40 C39 119.9(5) . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C44 C39 120.3(5) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C45 C46 C47 120.7(10) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C31 N2 C26 124.1(4) . . ?
C31 N2 B2 118.3(4) . . ?
C26 N2 B2 117.5(4) . . ?
C34 O3 B2 114.4(4) . . ?
C40 O4 B2 115.7(4) . . ?
C61 C56 C57 118.9(5) . . ?
C61 C56 C69 120.8(5) . . ?
C57 C56 C69 120.4(5) . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 120.3(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C61 119.8(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 120.9(5) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C68 145.6(11) . . ?
C67 C62 C68 94.2(11) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C62 C68 H68 109.5 . . ?
C62 C68 H68A 109.5 . . ?
H68 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C56 C69 H69 109.5 . . ?
C56 C69 H69A 109.5 . . ?
H69 C69 H69A 109.5 . . ?
C56 C69 H69B 109.5 . . ?
H69 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C7 5.1(6) . . . . ?
C8 C1 C2 C7 -176.9(4) . . . . ?
N1 C1 C2 C3 -168.0(4) . . . . ?
C8 C1 C2 C3 9.9(6) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C7 C2 C3 C4 8.5(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . 2_665 ?
C7 C5 C6 N1 -2.9(5) . . . . ?
C4 C5 C6 N1 169.0(4) 2_665 . . . ?
C7 C5 C6 C14 -178.5(4) . . . . ?
C4 C5 C6 C14 -6.7(6) 2_665 . . . ?
C1 C2 C7 C5 -3.5(6) . . . . ?
C3 C2 C7 C5 169.9(3) . . . . ?
C1 C2 C7 C7 178.7(2) . . . 2_665 ?
C3 C2 C7 C7 -7.9(4) . . . 2_665 ?
C6 C5 C7 C2 2.4(5) . . . . ?
C4 C5 C7 C2 -169.9(4) 2_665 . . . ?
C6 C5 C7 C7 -179.8(2) . . . 2_665 ?
C4 C5 C7 C7 7.9(4) 2_665 . . 2_665 ?
N1 C1 C8 C13 -147.9(4) . . . . ?
C2 C1 C8 C13 34.0(6) . . . . ?
N1 C1 C8 C9 31.2(5) . . . . ?
C2 C1 C8 C9 -146.8(4) . . . . ?
C13 C8 C9 O1 173.9(4) . . . . ?
C1 C8 C9 O1 -5.3(6) . . . . ?
C13 C8 C9 C10 -7.6(6) . . . . ?
C1 C8 C9 C10 173.2(4) . . . . ?
O1 C9 C10 C11 -177.0(4) . . . . ?
C8 C9 C10 C11 4.6(6) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 -3.0(7) . . . . ?
C11 C12 C13 C8 -0.2(7) . . . . ?
C9 C8 C13 C12 5.5(6) . . . . ?
C1 C8 C13 C12 -175.4(4) . . . . ?
N1 C6 C14 C19 148.1(4) . . . . ?
C5 C6 C14 C19 -36.0(6) . . . . ?
N1 C6 C14 C15 -32.6(5) . . . . ?
C5 C6 C14 C15 143.2(4) . . . . ?
C19 C14 C15 O2 -173.9(4) . . . . ?
C6 C14 C15 O2 6.8(5) . . . . ?
C19 C14 C15 C16 6.1(6) . . . . ?
C6 C14 C15 C16 -173.2(4) . . . . ?
O2 C15 C16 C17 177.1(4) . . . . ?
C14 C15 C16 C17 -2.9(6) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 C19 2.9(7) . . . . ?
C17 C18 C19 C14 0.5(7) . . . . ?
C15 C14 C19 C18 -4.9(6) . . . . ?
C6 C14 C19 C18 174.4(4) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
B1 C20 C21 C22 -179.5(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 1.7(7) . . . . ?
C23 C24 C25 C20 -1.9(7) . . . . ?
C21 C20 C25 C24 1.3(6) . . . . ?
B1 C20 C25 C24 -179.9(4) . . . . ?
C2 C1 N1 C6 -5.9(6) . . . . ?
C8 C1 N1 C6 176.0(4) . . . . ?
C2 C1 N1 B1 164.8(4) . . . . ?
C8 C1 N1 B1 -13.3(5) . . . . ?
C5 C6 N1 C1 4.7(6) . . . . ?
C14 C6 N1 C1 -179.3(4) . . . . ?
C5 C6 N1 B1 -166.1(3) . . . . ?
C14 C6 N1 B1 9.9(5) . . . . ?
C25 C20 B1 O1 94.3(5) . . . . ?
C21 C20 B1 O1 -86.9(5) . . . . ?
C25 C20 B1 O2 -144.6(4) . . . . ?
C21 C20 B1 O2 34.2(5) . . . . ?
C25 C20 B1 N1 -27.0(5) . . . . ?
C21 C20 B1 N1 151.7(4) . . . . ?
C1 N1 B1 O1 -26.0(5) . . . . ?
C6 N1 B1 O1 145.2(3) . . . . ?
C1 N1 B1 O2 -137.6(4) . . . . ?
C6 N1 B1 O2 33.6(4) . . . . ?
C1 N1 B1 C20 100.8(4) . . . . ?
C6 N1 B1 C20 -88.0(4) . . . . ?
C10 C9 O1 B1 142.1(4) . . . . ?
C8 C9 O1 B1 -39.5(5) . . . . ?
O2 B1 O1 C9 164.9(3) . . . . ?
C20 B1 O1 C9 -70.0(4) . . . . ?
N1 B1 O1 C9 52.5(4) . . . . ?
C16 C15 O2 B1 -138.1(4) . . . . ?
C14 C15 O2 B1 41.9(5) . . . . ?
O1 B1 O2 C15 -172.4(3) . . . . ?
C20 B1 O2 C15 60.1(4) . . . . ?
N1 B1 O2 C15 -59.2(4) . . . . ?
C41 C42 C43 C44 -4.4(8) . . . . ?
C46 C47 C48 C49 3(2) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C48 C49 C50 C45 3.7(17) . . . . ?
C46 C45 C50 C49 -6.3(13) . . . . ?
B2 C45 C50 C49 -172.9(8) . . . . ?
C55 C45 C51 C52 2.7(14) . . . . ?
B2 C45 C51 C52 175.5(9) . . . . ?
C45 C51 C52 C53 2.8(18) . . . . ?
C51 C52 C53 C54 -5(2) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C45 5(3) . . . . ?
C51 C45 C55 C54 -7(2) . . . . ?
B2 C45 C55 C54 -178.6(14) . . . . ?
C46 C45 B2 O3 -153.3(7) . . . . ?
C55 C45 B2 O3 -64.7(11) . . . . ?
C50 C45 B2 O3 12.7(7) . . . . ?
C51 C45 B2 O3 124.4(6) . . . . ?
C46 C45 B2 O4 81.7(8) . . . . ?
C55 C45 B2 O4 170.3(10) . . . . ?
C50 C45 B2 O4 -112.4(6) . . . . ?
C51 C45 B2 O4 -0.6(8) . . . . ?
C46 C45 B2 N2 -35.6(9) . . . . ?
C55 C45 B2 N2 53.0(11) . . . . ?
C50 C45 B2 N2 130.3(6) . . . . ?
C51 C45 B2 N2 -117.9(6) . . . . ?
N2 C26 C27 C32 -4.8(6) . . . . ?
C33 C26 C27 C32 176.0(4) . . . . ?
N2 C26 C27 C28 170.0(4) . . . . ?
C33 C26 C27 C28 -9.3(7) . . . . ?
C32 C27 C28 C29 -10.7(6) . . . . ?
C26 C27 C28 C29 174.5(4) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . 2_665 ?
C32 C30 C31 N2 4.9(6) . . . . ?
C29 C30 C31 N2 -169.9(4) 2_665 . . . ?
C32 C30 C31 C39 -177.0(4) . . . . ?
C29 C30 C31 C39 8.2(7) 2_665 . . . ?
C26 C27 C32 C30 5.8(6) . . . . ?
C28 C27 C32 C30 -169.2(4) . . . . ?
C26 C27 C32 C32 -174.3(3) . . . 2_665 ?
C28 C27 C32 C32 10.6(5) . . . 2_665 ?
C31 C30 C32 C27 -5.8(6) . . . . ?
C29 C30 C32 C27 169.2(4) 2_665 . . . ?
C31 C30 C32 C32 174.3(3) . . . 2_665 ?
C29 C30 C32 C32 -10.6(5) 2_665 . . 2_665 ?
C37 C38 C33 C34 -5.3(7) . . . . ?
C37 C38 C33 C26 177.1(4) . . . . ?
N2 C26 C33 C34 -29.1(6) . . . . ?
C27 C26 C33 C34 150.2(4) . . . . ?
N2 C26 C33 C38 148.4(4) . . . . ?
C27 C26 C33 C38 -32.3(6) . . . . ?
C36 C35 C34 O3 173.6(5) . . . . ?
C36 C35 C34 C33 -5.9(8) . . . . ?
C38 C33 C34 O3 -171.4(4) . . . . ?
C26 C33 C34 O3 6.3(7) . . . . ?
C38 C33 C34 C35 8.1(7) . . . . ?
C26 C33 C34 C35 -174.2(5) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C35 C36 C37 C38 2.2(8) . . . . ?
C33 C38 C37 C36 0.3(7) . . . . ?
N2 C31 C39 C40 28.2(6) . . . . ?
C30 C31 C39 C40 -149.9(4) . . . . ?
N2 C31 C39 C44 -150.4(5) . . . . ?
C30 C31 C39 C44 31.4(7) . . . . ?
C44 C39 C40 O4 172.0(4) . . . . ?
C31 C39 C40 O4 -6.7(7) . . . . ?
C44 C39 C40 C41 -8.0(7) . . . . ?
C31 C39 C40 C41 173.3(4) . . . . ?
C43 C42 C41 C40 1.6(8) . . . . ?
O4 C40 C41 C42 -175.3(5) . . . . ?
C39 C40 C41 C42 4.7(8) . . . . ?
C42 C43 C44 C39 1.0(8) . . . . ?
C40 C39 C44 C43 5.1(7) . . . . ?
C31 C39 C44 C43 -176.2(4) . . . . ?
C50 C45 C46 C47 7.1(14) . . . . ?
B2 C45 C46 C47 172.1(8) . . . . ?
C48 C47 C46 C45 -5.3(18) . . . . ?
C30 C31 N2 C26 -4.2(6) . . . . ?
C39 C31 N2 C26 177.6(4) . . . . ?
C30 C31 N2 B2 172.3(4) . . . . ?
C39 C31 N2 B2 -5.9(6) . . . . ?
C27 C26 N2 C31 4.1(6) . . . . ?
C33 C26 N2 C31 -176.6(4) . . . . ?
C27 C26 N2 B2 -172.4(4) . . . . ?
C33 C26 N2 B2 6.9(5) . . . . ?
O3 B2 N2 C31 -143.7(4) . . . . ?
O4 B2 N2 C31 -32.8(6) . . . . ?
C45 B2 N2 C31 91.9(5) . . . . ?
O3 B2 N2 C26 33.0(5) . . . . ?
O4 B2 N2 C26 143.9(4) . . . . ?
C45 B2 N2 C26 -91.4(5) . . . . ?
C35 C34 O3 B2 -139.8(5) . . . . ?
C33 C34 O3 B2 39.7(6) . . . . ?
O4 B2 O3 C34 -166.9(4) . . . . ?
C45 B2 O3 C34 62.4(5) . . . . ?
N2 B2 O3 C34 -56.0(5) . . . . ?
C41 C40 O4 B2 141.3(5) . . . . ?
C39 C40 O4 B2 -38.7(6) . . . . ?
O3 B2 O4 C40 166.3(4) . . . . ?
C45 B2 O4 C40 -63.2(6) . . . . ?
N2 B2 O4 C40 55.1(5) . . . . ?
C61 C56 C57 C58 -1.4(7) . . . . ?
C69 C56 C57 C58 178.2(4) . . . . ?
C56 C57 C58 C59 -0.3(7) . . . . ?
C57 C58 C59 C60 1.8(7) . . . . ?
C58 C59 C60 C61 -1.6(8) . . . . ?
C57 C56 C61 C60 1.6(7) . . . . ?
C69 C56 C61 C60 -178.1(5) . . . . ?
C59 C60 C61 C56 -0.1(8) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C68 C62 C63 C64 174.5(15) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C68 C62 C67 C66 -176.9(9) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063

