# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_TzCB1
_audit_block_doi                 10.5517/ccdc.csd.cc25p6ps
_database_code_depnum_ccdc_archive 'CCDC 2016385'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H56 B20 Cl2 N6'
_chemical_formula_weight         992.07

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'
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                   10.774(2)
_cell_length_b                   14.422(3)
_cell_length_c                   18.462(4)
_cell_angle_alpha                89.83(3)
_cell_angle_beta                 80.11(3)
_cell_angle_gamma                73.51(3)
_cell_volume                     2706.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28767
_cell_measurement_theta_min      3.052
_cell_measurement_theta_max      27.504

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28767
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12310
_reflns_number_gt                7182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²+0.9859P] 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         12310
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2574
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.014
_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 0.4812(2) 0.63735(18) 0.28105(15) 0.0471(6) Uani 1 1 d . . . . .
C2 C 0.5787(2) 0.58342(18) 0.34214(14) 0.0450(6) Uani 1 1 d . . . . .
C3 C 0.6551(2) 0.47840(17) 0.32629(13) 0.0423(5) Uani 1 1 d . . . . .
C4 C 0.5968(3) 0.40475(19) 0.34037(16) 0.0536(7) Uani 1 1 d . . . . .
H5 H 0.5089 0.4196 0.3629 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6673(3) 0.3094(2) 0.32133(17) 0.0589(7) Uani 1 1 d . . . . .
H6 H 0.6265 0.2607 0.3312 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7989(3) 0.28557(17) 0.28747(14) 0.0467(6) Uani 1 1 d . . . . .
C7 C 0.8587(3) 0.35836(18) 0.27647(14) 0.0483(6) Uani 1 1 d . . . . .
H2 H 0.9477 0.3432 0.2561 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7879(3) 0.45365(18) 0.29533(14) 0.0485(6) Uani 1 1 d . . . . .
H3 H 0.8297 0.5020 0.2872 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8777(3) 0.18594(18) 0.26359(15) 0.0504(6) Uani 1 1 d . . . . .
C10 C 1.0360(3) 0.0585(2) 0.23996(17) 0.0596(7) Uani 1 1 d . . . . .
C11 C 1.1711(3) -0.0092(2) 0.2324(2) 0.0844(11) Uani 1 1 d . . . . .
H24A H 1.1692 -0.0735 0.2205 0.127 Uiso 1 1 calc R U . . .
H24B H 1.2024 -0.0086 0.2780 0.127 Uiso 1 1 calc R U . . .
H24C H 1.2287 0.0108 0.1940 0.127 Uiso 1 1 calc R U . . .
C12 C 0.7127(3) 0.1159(2) 0.21689(16) 0.0574(7) Uani 1 1 d . . . . .
C13 C 0.6463(4) 0.1895(2) 0.17833(19) 0.0745(9) Uani 1 1 d . . . . .
H10 H 0.6799 0.2411 0.1654 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5290(4) 0.1865(3) 0.1588(2) 0.0955(12) Uani 1 1 d . . . . .
H11 H 0.4828 0.2372 0.1338 0.115 Uiso 1 1 calc R U . . .
C15 C 0.4807(5) 0.1102(3) 0.1757(3) 0.1011(13) Uani 1 1 d . . . . .
H12 H 0.4025 0.1082 0.1618 0.121 Uiso 1 1 calc R U . . .
C16 C 0.5483(4) 0.0361(3) 0.2136(3) 0.0977(13) Uani 1 1 d . . . . .
H13 H 0.5162 -0.0167 0.2247 0.117 Uiso 1 1 calc R U . . .
C17 C 0.6636(4) 0.0392(2) 0.2353(2) 0.0748(9) Uani 1 1 d . . . . .
H14 H 0.7076 -0.0102 0.2622 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4733(3) 0.57411(18) 0.21782(15) 0.0489(6) Uani 1 1 d . . . . .
C19 C 0.5756(3) 0.5446(2) 0.15948(17) 0.0671(8) Uani 1 1 d . . . . .
H22 H 0.6512 0.5640 0.1583 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5668(4) 0.4862(3) 0.10243(19) 0.0826(10) Uani 1 1 d . . . . .
H21 H 0.6374 0.4656 0.0637 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4568(4) 0.4586(3) 0.1023(2) 0.0798(10) Uani 1 1 d . . . . .
H20 H 0.4515 0.4198 0.0634 0.096 Uiso 1 1 calc R U . . .
C22 C 0.3536(4) 0.4880(3) 0.1595(2) 0.0807(10) Uani 1 1 d . . . . .
H19 H 0.2778 0.4692 0.1596 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3615(3) 0.5458(2) 0.21755(19) 0.0684(8) Uani 1 1 d . . . . .
H18 H 0.2910 0.5655 0.2565 0.082 Uiso 1 1 calc R U . . .
B1 B 0.6452(3) 0.6650(2) 0.37569(18) 0.0524(7) Uani 1 1 d . . . . .
H10A H 0.7429 0.6452 0.3916 0.063 Uiso 1 1 calc R U . . .
B2 B 0.6256(3) 0.6648(2) 0.28254(18) 0.0495(7) Uani 1 1 d . . . . .
H9 H 0.7107 0.6437 0.2373 0.059 Uiso 1 1 calc R U . . .
B3 B 0.5831(3) 0.7756(2) 0.3333(2) 0.0591(8) Uani 1 1 d . . . . .
H8 H 0.6400 0.8280 0.3217 0.071 Uiso 1 1 calc R U . . .
B4 B 0.5099(4) 0.7567(2) 0.4246(2) 0.0630(9) Uani 1 1 d . . . . .
H21A H 0.5190 0.7977 0.4726 0.076 Uiso 1 1 calc R U . . .
B5 B 0.5116(3) 0.6332(2) 0.42902(18) 0.0545(7) Uani 1 1 d . . . . .
H22A H 0.5223 0.5929 0.4793 0.065 Uiso 1 1 calc R U . . .
B6 B 0.4802(3) 0.7555(2) 0.2730(2) 0.0577(8) Uani 1 1 d . . . . .
H7 H 0.4701 0.7946 0.2221 0.069 Uiso 1 1 calc R U . . .
B7 B 0.4082(4) 0.8123(2) 0.3619(2) 0.0652(9) Uani 1 1 d . . . . .
H6A H 0.3511 0.8891 0.3694 0.078 Uiso 1 1 calc R U . . .
B8 B 0.3646(4) 0.7241(3) 0.4198(2) 0.0646(9) Uani 1 1 d . . . . .
H2A H 0.2788 0.7433 0.4647 0.078 Uiso 1 1 calc R U . . .
B9 B 0.4096(3) 0.6136(2) 0.36826(18) 0.0513(7) Uani 1 1 d . . . . .
H1 H 0.3546 0.5599 0.3786 0.062 Uiso 1 1 calc R U . . .
B10 B 0.3467(3) 0.7242(2) 0.3260(2) 0.0585(8) Uani 1 1 d . . . . .
H3A H 0.2498 0.7429 0.3092 0.070 Uiso 1 1 calc R U . . .
N1 N 0.8352(2) 0.11599(15) 0.23592(13) 0.0540(6) Uani 1 1 d . . . . .
N2 N 0.9380(3) 0.03286(16) 0.22061(14) 0.0611(6) Uani 1 1 d . . . . .
N3 N 1.0047(2) 0.15166(16) 0.26646(13) 0.0566(6) Uani 1 1 d . . . . .
C51 C 1.0197(2) 0.76298(16) 0.00514(13) 0.0419(5) Uani 1 1 d . . . . .
C52 C 0.9161(2) 0.73047(16) 0.07548(12) 0.0400(5) Uani 1 1 d . . . . .
C53 C 0.9476(2) 0.72453(16) 0.15184(12) 0.0395(5) Uani 1 1 d . . . . .
C54 C 0.9388(3) 0.80595(17) 0.19321(14) 0.0494(6) Uani 1 1 d . . . . .
H38 H 0.9181 0.8660 0.1725 0.059 Uiso 1 1 calc R U . . .
C55 C 0.9601(3) 0.80042(18) 0.26498(14) 0.0521(7) Uani 1 1 d . . . . .
H39 H 0.9547 0.8565 0.2916 0.063 Uiso 1 1 calc R U . . .
C56 C 0.9894(2) 0.71172(17) 0.29775(13) 0.0426(5) Uani 1 1 d . . . . .
C57 C 1.0028(3) 0.62916(17) 0.25508(14) 0.0463(6) Uani 1 1 d . . . . .
H35 H 1.0261 0.5688 0.2752 0.056 Uiso 1 1 calc R U . . .
C58 C 0.9822(3) 0.63505(17) 0.18375(13) 0.0458(6) Uani 1 1 d . . . . .
H36 H 0.9914 0.5788 0.1563 0.055 Uiso 1 1 calc R U . . .
C59 C 1.0106(2) 0.70013(18) 0.37405(13) 0.0459(6) Uani 1 1 d . . . . .
C60 C 1.0693(3) 0.6376(2) 0.47074(16) 0.0637(8) Uani 1 1 d . . . . .
C61 C 1.1305(4) 0.5642(3) 0.5209(2) 0.0905(12) Uani 1 1 d . . . . .
H26A H 1.1758 0.5923 0.5511 0.136 Uiso 1 1 calc R U . . .
H26B H 1.1918 0.5097 0.4923 0.136 Uiso 1 1 calc R U . . .
H26C H 1.0632 0.5432 0.5517 0.136 Uiso 1 1 calc R U . . .
C62 C 0.9087(3) 0.8707(2) 0.42962(14) 0.0565(7) Uani 1 1 d . . . . .
C63 C 0.7734(4) 0.8996(3) 0.4392(2) 0.0845(10) Uani 1 1 d . . . . .
H29 H 0.7263 0.8543 0.4458 0.101 Uiso 1 1 calc R U . . .
C64 C 0.7091(6) 0.9968(4) 0.4389(3) 0.1160(17) Uani 1 1 d . . . . .
H30 H 0.6179 1.0177 0.4442 0.139 Uiso 1 1 calc R U . . .
C65 C 0.7793(8) 1.0623(3) 0.4309(2) 0.1152(19) Uani 1 1 d . . . . .
H31 H 0.7346 1.1278 0.4314 0.138 Uiso 1 1 calc R U . . .
C66 C 0.9141(7) 1.0348(3) 0.4220(2) 0.1041(15) Uani 1 1 d . . . . .
H32 H 0.9606 1.0805 0.4165 0.125 Uiso 1 1 calc R U . . .
C67 C 0.9788(4) 0.9369(3) 0.42146(18) 0.0763(9) Uani 1 1 d . . . . .
H33 H 1.0701 0.9161 0.4156 0.092 Uiso 1 1 calc R U . . .
C68 C 1.1388(2) 0.78697(18) 0.02256(14) 0.0456(6) Uani 1 1 d . . . . .
C69 C 1.2332(3) 0.7219(2) 0.05340(18) 0.0620(7) Uani 1 1 d . . . . .
H43 H 1.2229 0.6614 0.0650 0.074 Uiso 1 1 calc R U . . .
C70 C 1.3427(3) 0.7448(2) 0.06728(19) 0.0704(9) Uani 1 1 d . . . . .
H44 H 1.4054 0.6999 0.0882 0.085 Uiso 1 1 calc R U . . .
C71 C 1.3601(3) 0.8329(2) 0.0507(2) 0.0726(9) Uani 1 1 d . . . . .
H45 H 1.4334 0.8489 0.0607 0.087 Uiso 1 1 calc R U . . .
C72 C 1.2679(4) 0.8972(2) 0.0191(3) 0.0915(13) Uani 1 1 d . . . . .
H46 H 1.2798 0.9570 0.0066 0.110 Uiso 1 1 calc R U . . .
C73 C 1.1579(3) 0.8753(2) 0.0055(2) 0.0724(9) Uani 1 1 d . . . . .
H47 H 1.0958 0.9207 -0.0155 0.087 Uiso 1 1 calc R U . . .
N4 N 1.0698(2) 0.61526(17) 0.39910(13) 0.0561(6) Uani 1 1 d . . . . .
N5 N 1.0138(3) 0.7299(2) 0.49160(12) 0.0654(7) Uani 1 1 d . . . . .
N6 N 0.9759(2) 0.76939(17) 0.42846(11) 0.0533(6) Uani 1 1 d . . . . .
B51 B 0.8498(3) 0.6483(2) 0.04265(17) 0.0494(7) Uani 1 1 d . . . . .
H12A H 0.8246 0.5900 0.0752 0.059 Uiso 1 1 calc R U . . .
B52 B 0.7567(3) 0.7709(2) 0.06204(18) 0.0502(7) Uani 1 1 d . . . . .
H18A H 0.6711 0.7926 0.1069 0.060 Uiso 1 1 calc R U . . .
B53 B 0.7537(4) 0.7100(2) -0.02071(18) 0.0561(8) Uani 1 1 d . . . . .
H14A H 0.6648 0.6922 -0.0300 0.067 Uiso 1 1 calc R U . . .
B54 B 0.9131(3) 0.6320(2) -0.05317(17) 0.0542(8) Uani 1 1 d . . . . .
H13A H 0.9286 0.5630 -0.0835 0.065 Uiso 1 1 calc R U . . .
B55 B 1.0149(3) 0.6444(2) 0.00914(15) 0.0457(6) Uani 1 1 d . . . . .
H11A H 1.0973 0.5844 0.0205 0.055 Uiso 1 1 calc R U . . .
B56 B 0.8666(3) 0.8427(2) 0.03935(16) 0.0447(6) Uani 1 1 d . . . . .
H17 H 0.8534 0.9110 0.0701 0.054 Uiso 1 1 calc R U . . .
B57 B 0.7635(3) 0.8309(2) -0.02234(18) 0.0534(7) Uani 1 1 d . . . . .
H19A H 0.6813 0.8921 -0.0325 0.064 Uiso 1 1 calc R U . . .
B58 B 0.8599(4) 0.7436(2) -0.09354(17) 0.0560(8) Uani 1 1 d . . . . .
H15 H 0.8401 0.7476 -0.1501 0.067 Uiso 1 1 calc R U . . .
B59 B 1.0218(3) 0.7037(2) -0.07542(16) 0.0521(7) Uani 1 1 d . . . . .
H20A H 1.1083 0.6820 -0.1197 0.063 Uiso 1 1 calc R U . . .
B60 B 0.9295(3) 0.8264(2) -0.05635(17) 0.0516(7) Uani 1 1 d . . . . .
H16 H 0.9557 0.8848 -0.0883 0.062 Uiso 1 1 calc R U . . .
C81 C 0.2208(6) 0.2498(5) 0.3477(3) 0.140(2) Uani 1 1 d . . . . .
H23A H 0.1431 0.2482 0.3826 0.168 Uiso 1 1 calc R U . . .
H23B H 0.2226 0.2128 0.3035 0.168 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3533(3) 0.1966(3) 0.38341(18) 0.320(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2079(3) 0.36501(17) 0.3263(2) 0.2582(16) 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 C18 1.512(4) . ?
C1 B6 1.708(4) . ?
C1 B10 1.708(4) . ?
C1 C2 1.709(4) . ?
C1 B2 1.716(4) . ?
C1 B9 1.739(4) . ?
C2 C3 1.506(3) . ?
C2 B1 1.708(4) . ?
C2 B5 1.710(4) . ?
C2 B2 1.727(4) . ?
C2 B9 1.729(4) . ?
C3 C4 1.383(4) . ?
C3 C8 1.390(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.377(4) . ?
C6 C9 1.471(3) . ?
C7 C8 1.381(3) . ?
C9 N3 1.326(4) . ?
C9 N1 1.354(3) . ?
C10 N2 1.316(4) . ?
C10 N3 1.359(4) . ?
C10 C11 1.489(4) . ?
C12 C13 1.373(4) . ?
C12 C17 1.373(4) . ?
C12 N1 1.424(4) . ?
C13 C14 1.385(5) . ?
C14 C15 1.358(6) . ?
C15 C16 1.376(6) . ?
C16 C17 1.381(5) . ?
C18 C19 1.373(4) . ?
C18 C23 1.377(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.354(5) . ?
C21 C22 1.365(6) . ?
C22 C23 1.388(5) . ?
B1 B2 1.768(5) . ?
B1 B5 1.772(5) . ?
B1 B4 1.775(5) . ?
B1 B3 1.781(5) . ?
B2 B3 1.757(5) . ?
B2 B6 1.768(4) . ?
B3 B6 1.778(5) . ?
B3 B4 1.788(5) . ?
B3 B7 1.790(5) . ?
B4 B7 1.764(5) . ?
B4 B8 1.774(5) . ?
B4 B5 1.779(5) . ?
B5 B9 1.774(5) . ?
B5 B8 1.780(5) . ?
B6 B10 1.764(5) . ?
B6 B7 1.782(5) . ?
B7 B10 1.769(5) . ?
B7 B8 1.772(6) . ?
B8 B9 1.760(5) . ?
B8 B10 1.776(5) . ?
B9 B10 1.782(5) . ?
N1 N2 1.373(3) . ?
C51 C68 1.505(4) . ?
C51 B59 1.711(4) . ?
C51 B60 1.714(4) . ?
C51 C52 1.717(3) . ?
C51 B55 1.726(4) . ?
C51 B56 1.735(4) . ?
C52 C53 1.502(3) . ?
C52 B51 1.708(4) . ?
C52 B52 1.711(4) . ?
C52 B56 1.725(3) . ?
C52 B55 1.728(4) . ?
C53 C54 1.374(3) . ?
C53 C58 1.396(3) . ?
C54 C55 1.381(3) . ?
C55 C56 1.391(4) . ?
C56 C57 1.389(3) . ?
C56 C59 1.467(3) . ?
C57 C58 1.371(3) . ?
C59 N4 1.332(3) . ?
C59 N6 1.346(3) . ?
C60 N5 1.322(4) . ?
C60 N4 1.361(4) . ?
C60 C61 1.491(4) . ?
C62 C67 1.368(5) . ?
C62 C63 1.378(5) . ?
C62 N6 1.433(4) . ?
C63 C64 1.376(6) . ?
C64 C65 1.361(8) . ?
C65 C66 1.373(7) . ?
C66 C67 1.385(6) . ?
C68 C73 1.375(4) . ?
C68 C69 1.376(4) . ?
C69 C70 1.376(4) . ?
C70 C71 1.362(5) . ?
C71 C72 1.364(5) . ?
C72 C73 1.372(4) . ?
N5 N6 1.370(3) . ?
B51 B53 1.766(5) . ?
B51 B55 1.765(4) . ?
B51 B52 1.771(4) . ?
B51 B54 1.774(4) . ?
B52 B53 1.774(4) . ?
B52 B57 1.780(5) . ?
B52 B56 1.781(4) . ?
B53 B54 1.768(5) . ?
B53 B58 1.771(5) . ?
B53 B57 1.777(4) . ?
B54 B58 1.758(5) . ?
B54 B55 1.762(4) . ?
B54 B59 1.769(5) . ?
B55 B59 1.778(4) . ?
B56 B57 1.761(4) . ?
B56 B60 1.771(4) . ?
B57 B60 1.773(5) . ?
B57 B58 1.786(5) . ?
B58 B59 1.765(5) . ?
B58 B60 1.774(4) . ?
B59 B60 1.769(4) . ?
C81 Cl1 1.662(6) . ?
C81 Cl2 1.680(7) . ?

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
C18 C1 B6 123.4(2) . . ?
C18 C1 B10 122.0(2) . . ?
B6 C1 B10 62.19(19) . . ?
C18 C1 C2 117.1(2) . . ?
B6 C1 C2 110.4(2) . . ?
B10 C1 C2 110.0(2) . . ?
C18 C1 B2 118.9(2) . . ?
B6 C1 B2 62.19(18) . . ?
B10 C1 B2 112.7(2) . . ?
C2 C1 B2 60.57(16) . . ?
C18 C1 B9 116.3(2) . . ?
B6 C1 B9 113.0(2) . . ?
B10 C1 B9 62.23(18) . . ?
C2 C1 B9 60.20(16) . . ?
B2 C1 B9 111.7(2) . . ?
C3 C2 B1 121.9(2) . . ?
C3 C2 C1 117.32(19) . . ?
B1 C2 C1 109.7(2) . . ?
C3 C2 B5 123.4(2) . . ?
B1 C2 B5 62.45(18) . . ?
C1 C2 B5 110.3(2) . . ?
C3 C2 B2 116.5(2) . . ?
B1 C2 B2 61.98(17) . . ?
C1 C2 B2 59.91(16) . . ?
B5 C2 B2 112.9(2) . . ?
C3 C2 B9 118.8(2) . . ?
B1 C2 B9 112.8(2) . . ?
C1 C2 B9 60.77(16) . . ?
B5 C2 B9 62.08(18) . . ?
B2 C2 B9 111.6(2) . . ?
C4 C3 C8 118.2(2) . . ?
C4 C3 C2 122.1(2) . . ?
C8 C3 C2 119.7(2) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C5 C6 120.5(3) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 C9 118.3(2) . . ?
C5 C6 C9 123.0(2) . . ?
C6 C7 C8 120.6(2) . . ?
C7 C8 C3 121.0(2) . . ?
N3 C9 N1 109.7(2) . . ?
N3 C9 C6 123.5(3) . . ?
N1 C9 C6 126.8(3) . . ?
N2 C10 N3 114.9(3) . . ?
N2 C10 C11 122.3(3) . . ?
N3 C10 C11 122.8(3) . . ?
C13 C12 C17 120.1(3) . . ?
C13 C12 N1 120.7(3) . . ?
C17 C12 N1 119.1(3) . . ?
C12 C13 C14 119.7(3) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C16 119.5(4) . . ?
C15 C16 C17 120.6(4) . . ?
C12 C17 C16 119.5(3) . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 C1 121.2(3) . . ?
C23 C18 C1 120.1(3) . . ?
C18 C19 C20 120.3(3) . . ?
C21 C20 C19 120.9(3) . . ?
C20 C21 C22 119.6(3) . . ?
C21 C22 C23 120.2(3) . . ?
C18 C23 C22 120.4(3) . . ?
C2 B1 B2 59.55(17) . . ?
C2 B1 B5 58.84(17) . . ?
B2 B1 B5 108.0(2) . . ?
C2 B1 B4 105.6(2) . . ?
B2 B1 B4 107.3(2) . . ?
B5 B1 B4 60.21(19) . . ?
C2 B1 B3 106.2(2) . . ?
B2 B1 B3 59.35(19) . . ?
B5 B1 B3 108.8(2) . . ?
B4 B1 B3 60.4(2) . . ?
C1 B2 C2 59.52(16) . . ?
C1 B2 B3 106.4(2) . . ?
C2 B2 B3 106.4(2) . . ?
C1 B2 B6 58.68(16) . . ?
C2 B2 B6 106.8(2) . . ?
B3 B2 B6 60.58(19) . . ?
C1 B2 B1 106.6(2) . . ?
C2 B2 B1 58.48(17) . . ?
B3 B2 B1 60.68(19) . . ?
B6 B2 B1 109.0(2) . . ?
B2 B3 B6 60.01(18) . . ?
B2 B3 B1 59.97(18) . . ?
B6 B3 B1 107.9(2) . . ?
B2 B3 B4 107.2(2) . . ?
B6 B3 B4 107.2(3) . . ?
B1 B3 B4 59.6(2) . . ?
B2 B3 B7 107.3(2) . . ?
B6 B3 B7 59.9(2) . . ?
B1 B3 B7 107.0(3) . . ?
B4 B3 B7 59.1(2) . . ?
B7 B4 B8 60.1(2) . . ?
B7 B4 B1 108.4(3) . . ?
B8 B4 B1 107.9(2) . . ?
B7 B4 B5 108.5(2) . . ?
B8 B4 B5 60.1(2) . . ?
B1 B4 B5 59.82(18) . . ?
B7 B4 B3 60.5(2) . . ?
B8 B4 B3 108.4(3) . . ?
B1 B4 B3 59.98(19) . . ?
B5 B4 B3 108.2(2) . . ?
C2 B5 B1 58.71(17) . . ?
C2 B5 B9 59.49(16) . . ?
B1 B5 B9 107.7(2) . . ?
C2 B5 B4 105.3(2) . . ?
B1 B5 B4 59.97(19) . . ?
B9 B5 B4 107.2(2) . . ?
C2 B5 B8 105.5(2) . . ?
B1 B5 B8 107.7(2) . . ?
B9 B5 B8 59.35(19) . . ?
B4 B5 B8 59.8(2) . . ?
C1 B6 B10 58.92(17) . . ?
C1 B6 B2 59.13(16) . . ?
B10 B6 B2 107.6(2) . . ?
C1 B6 B3 105.8(2) . . ?
B10 B6 B3 108.3(3) . . ?
B2 B6 B3 59.41(18) . . ?
C1 B6 B7 105.4(2) . . ?
B10 B6 B7 59.8(2) . . ?
B2 B6 B7 107.2(2) . . ?
B3 B6 B7 60.4(2) . . ?
B4 B7 B10 108.3(2) . . ?
B4 B7 B8 60.2(2) . . ?
B10 B7 B8 60.2(2) . . ?
B4 B7 B6 108.1(2) . . ?
B10 B7 B6 59.6(2) . . ?
B8 B7 B6 107.9(2) . . ?
B4 B7 B3 60.4(2) . . ?
B10 B7 B3 107.6(2) . . ?
B8 B7 B3 108.4(2) . . ?
B6 B7 B3 59.7(2) . . ?
B9 B8 B7 108.4(3) . . ?
B9 B8 B4 108.1(2) . . ?
B7 B8 B4 59.7(2) . . ?
B9 B8 B10 60.51(19) . . ?
B7 B8 B10 59.8(2) . . ?
B4 B8 B10 107.5(3) . . ?
B9 B8 B5 60.14(18) . . ?
B7 B8 B5 108.1(3) . . ?
B4 B8 B5 60.1(2) . . ?
B10 B8 B5 108.4(2) . . ?
C2 B9 C1 59.03(16) . . ?
C2 B9 B8 105.6(2) . . ?
C1 B9 B8 105.3(2) . . ?
C2 B9 B5 58.42(17) . . ?
C1 B9 B5 106.0(2) . . ?
B8 B9 B5 60.51(19) . . ?
C2 B9 B10 105.7(2) . . ?
C1 B9 B10 58.04(18) . . ?
B8 B9 B10 60.2(2) . . ?
B5 B9 B10 108.5(2) . . ?
C1 B10 B6 58.88(17) . . ?
C1 B10 B7 105.9(2) . . ?
B6 B10 B7 60.6(2) . . ?
C1 B10 B8 105.8(2) . . ?
B6 B10 B8 108.5(3) . . ?
B7 B10 B8 60.0(2) . . ?
C1 B10 B9 59.74(17) . . ?
B6 B10 B9 108.3(2) . . ?
B7 B10 B9 107.5(3) . . ?
B8 B10 B9 59.3(2) . . ?
C9 N1 N2 109.2(2) . . ?
C9 N1 C12 132.8(2) . . ?
N2 N1 C12 117.9(2) . . ?
C10 N2 N1 102.7(2) . . ?
C9 N3 C10 103.5(2) . . ?
C68 C51 B59 122.5(2) . . ?
C68 C51 B60 121.9(2) . . ?
B59 C51 B60 62.18(17) . . ?
C68 C51 C52 118.48(19) . . ?
B59 C51 C52 109.87(19) . . ?
B60 C51 C52 109.3(2) . . ?
C68 C51 B55 118.8(2) . . ?
B59 C51 B55 62.30(16) . . ?
B60 C51 B55 112.6(2) . . ?
C52 C51 B55 60.23(15) . . ?
C68 C51 B56 117.59(19) . . ?
B59 C51 B56 112.4(2) . . ?
B60 C51 B56 61.78(17) . . ?
C52 C51 B56 59.93(15) . . ?
B55 C51 B56 111.1(2) . . ?
C53 C52 B51 120.6(2) . . ?
C53 C52 B52 120.7(2) . . ?
B51 C52 B52 62.37(17) . . ?
C53 C52 C51 119.66(19) . . ?
B51 C52 C51 109.73(18) . . ?
B52 C52 C51 110.58(19) . . ?
C53 C52 B56 118.90(19) . . ?
B51 C52 B56 112.88(19) . . ?
B52 C52 B56 62.46(17) . . ?
C51 C52 B56 60.56(15) . . ?
C53 C52 B55 118.1(2) . . ?
B51 C52 B55 61.83(17) . . ?
B52 C52 B55 112.9(2) . . ?
C51 C52 B55 60.15(15) . . ?
B56 C52 B55 111.57(19) . . ?
C54 C53 C58 118.1(2) . . ?
C54 C53 C52 121.7(2) . . ?
C58 C53 C52 120.1(2) . . ?
C53 C54 C55 121.4(2) . . ?
C54 C55 C56 120.5(2) . . ?
C57 C56 C55 118.0(2) . . ?
C57 C56 C59 118.2(2) . . ?
C55 C56 C59 123.8(2) . . ?
C58 C57 C56 121.1(2) . . ?
C57 C58 C53 120.8(2) . . ?
N4 C59 N6 109.8(2) . . ?
N4 C59 C56 122.8(2) . . ?
N6 C59 C56 127.3(2) . . ?
N5 C60 N4 114.8(3) . . ?
N5 C60 C61 122.8(3) . . ?
N4 C60 C61 122.4(3) . . ?
C67 C62 C63 121.1(3) . . ?
C67 C62 N6 120.1(3) . . ?
C63 C62 N6 118.8(3) . . ?
C64 C63 C62 118.7(4) . . ?
C65 C64 C63 119.9(5) . . ?
C64 C65 C66 122.1(5) . . ?
C65 C66 C67 118.0(5) . . ?
C62 C67 C66 120.2(4) . . ?
C73 C68 C69 117.9(3) . . ?
C73 C68 C51 119.9(2) . . ?
C69 C68 C51 122.2(2) . . ?
C68 C69 C70 121.0(3) . . ?
C71 C70 C69 120.6(3) . . ?
C70 C71 C72 118.7(3) . . ?
C71 C72 C73 121.2(3) . . ?
C72 C73 C68 120.6(3) . . ?
C59 N4 C60 103.2(2) . . ?
C60 N5 N6 102.5(2) . . ?
C59 N6 N5 109.7(2) . . ?
C59 N6 C62 131.2(2) . . ?
N5 N6 C62 119.1(2) . . ?
C52 B51 B53 105.7(2) . . ?
C52 B51 B55 59.63(16) . . ?
B53 B51 B55 107.7(2) . . ?
C52 B51 B52 58.91(16) . . ?
B53 B51 B52 60.22(17) . . ?
B55 B51 B52 108.3(2) . . ?
C52 B51 B54 106.0(2) . . ?
B53 B51 B54 59.93(19) . . ?
B55 B51 B54 59.71(18) . . ?
B52 B51 B54 108.3(2) . . ?
C52 B52 B51 58.72(16) . . ?
C52 B52 B53 105.2(2) . . ?
B51 B52 B53 59.75(18) . . ?
C52 B52 B57 105.4(2) . . ?
B51 B52 B57 107.6(2) . . ?
B53 B52 B57 59.98(18) . . ?
C52 B52 B56 59.14(15) . . ?
B51 B52 B56 107.3(2) . . ?
B53 B52 B56 107.0(2) . . ?
B57 B52 B56 59.28(17) . . ?
B51 B53 B54 60.27(18) . . ?
B51 B53 B58 108.1(2) . . ?
B54 B53 B58 59.58(19) . . ?
B51 B53 B52 60.03(17) . . ?
B54 B53 B52 108.4(2) . . ?
B58 B53 B52 108.8(2) . . ?
B51 B53 B57 108.0(2) . . ?
B54 B53 B57 108.0(2) . . ?
B58 B53 B57 60.46(19) . . ?
B52 B53 B57 60.20(17) . . ?
B58 B54 B55 108.3(2) . . ?
B58 B54 B53 60.29(19) . . ?
B55 B54 B53 107.8(2) . . ?
B58 B54 B59 60.05(19) . . ?
B55 B54 B59 60.49(17) . . ?
B53 B54 B59 108.3(2) . . ?
B58 B54 B51 108.3(2) . . ?
B55 B54 B51 59.90(17) . . ?
B53 B54 B51 59.80(19) . . ?
B59 B54 B51 108.5(2) . . ?
C51 B55 C52 59.62(14) . . ?
C51 B55 B54 105.5(2) . . ?
C52 B55 B54 105.7(2) . . ?
C51 B55 B51 106.7(2) . . ?
C52 B55 B51 58.54(16) . . ?
B54 B55 B51 60.39(18) . . ?
C51 B55 B59 58.44(15) . . ?
C52 B55 B59 106.3(2) . . ?
B54 B55 B59 59.95(18) . . ?
B51 B55 B59 108.5(2) . . ?
C52 B56 C51 59.51(14) . . ?
C52 B56 B57 105.6(2) . . ?
C51 B56 B57 105.8(2) . . ?
C52 B56 B60 106.37(19) . . ?
C51 B56 B60 58.53(16) . . ?
B57 B56 B60 60.26(18) . . ?
C52 B56 B52 58.41(16) . . ?
C51 B56 B52 106.52(19) . . ?
B57 B56 B52 60.34(18) . . ?
B60 B56 B52 108.6(2) . . ?
B56 B57 B60 60.14(18) . . ?
B56 B57 B53 107.8(2) . . ?
B60 B57 B53 107.6(2) . . ?
B56 B57 B52 60.39(17) . . ?
B60 B57 B52 108.5(2) . . ?
B53 B57 B52 59.83(18) . . ?
B56 B57 B58 107.7(2) . . ?
B60 B57 B58 59.81(19) . . ?
B53 B57 B58 59.60(19) . . ?
B52 B57 B58 107.8(2) . . ?
B54 B58 B59 60.27(19) . . ?
B54 B58 B53 60.13(19) . . ?
B59 B58 B53 108.4(2) . . ?
B54 B58 B60 108.0(2) . . ?
B59 B58 B60 59.98(18) . . ?
B53 B58 B60 107.8(2) . . ?
B54 B58 B57 108.0(2) . . ?
B59 B58 B57 107.9(2) . . ?
B53 B58 B57 59.94(19) . . ?
B60 B58 B57 59.74(18) . . ?
C51 B59 B58 106.1(2) . . ?
C51 B59 B54 105.9(2) . . ?
B58 B59 B54 59.67(19) . . ?
C51 B59 B60 59.00(16) . . ?
B58 B59 B60 60.29(18) . . ?
B54 B59 B60 107.8(2) . . ?
C51 B59 B55 59.26(15) . . ?
B58 B59 B55 107.3(2) . . ?
B54 B59 B55 59.57(18) . . ?
B60 B59 B55 107.6(2) . . ?
C51 B60 B59 58.82(16) . . ?
C51 B60 B56 59.69(16) . . ?
B59 B60 B56 108.1(2) . . ?
C51 B60 B57 106.2(2) . . ?
B59 B60 B57 108.3(2) . . ?
B56 B60 B57 59.60(18) . . ?
C51 B60 B58 105.5(2) . . ?
B59 B60 B58 59.74(18) . . ?
B56 B60 B58 107.8(2) . . ?
B57 B60 B58 60.45(19) . . ?
Cl1 C81 Cl2 114.0(4) . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_TzCB2
_audit_block_doi                 10.5517/ccdc.csd.cc25p6qt
_database_code_depnum_ccdc_archive 'CCDC 2016386'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 B10 N3'
_chemical_formula_weight         537.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.1062(10)
_cell_length_b                   9.6045(3)
_cell_length_c                   22.5622(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.4101(12)
_cell_angle_gamma                90
_cell_volume                     6371.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    139629
_cell_measurement_theta_min      2.471
_cell_measurement_theta_max      27.498

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139629
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14607
_reflns_number_gt                11291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+2.7274P] 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         14607
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.43966(4) 0.77632(14) 0.19428(6) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.40595(4) 0.64446(14) 0.15771(6) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.38650(5) 0.53802(14) 0.19382(6) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.34986(5) 0.56915(15) 0.21969(7) 0.0286(3) Uani 1 1 d . . . . .
H20 H 0.3385 0.6617 0.2177 0.034 Uiso 1 1 calc R U . . .
C5 C 0.32973(5) 0.46736(15) 0.24838(7) 0.0291(3) Uani 1 1 d . . . . .
H21 H 0.3048 0.4909 0.2660 0.035 Uiso 1 1 calc R U . . .
C6 C 0.34556(5) 0.33086(14) 0.25170(6) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.38258(5) 0.30035(15) 0.22640(7) 0.0343(3) Uani 1 1 d . . . . .
H23 H 0.3941 0.2079 0.2285 0.041 Uiso 1 1 calc R U . . .
C8 C 0.40300(5) 0.40256(16) 0.19819(8) 0.0360(4) Uani 1 1 d . . . . .
H24 H 0.4286 0.3798 0.1816 0.043 Uiso 1 1 calc R U . . .
C9 C 0.32491(4) 0.21707(14) 0.28014(6) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.30551(5) 0.01916(14) 0.30630(6) 0.0260(3) Uani 1 1 d . . . . .
C11 C 0.30027(6) -0.13515(15) 0.30916(8) 0.0364(4) Uani 1 1 d . . . . .
H28A H 0.2789 -0.1577 0.3350 0.055 Uiso 1 1 calc R U . . .
H28B H 0.3299 -0.1775 0.3262 0.055 Uiso 1 1 calc R U . . .
H28C H 0.2886 -0.1716 0.2682 0.055 Uiso 1 1 calc R U . . .
C12 C 0.29257(5) 0.35675(14) 0.35547(6) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.32965(5) 0.41233(15) 0.39705(6) 0.0274(3) Uani 1 1 d . . . . .
C14 C 0.32230(5) 0.53702(16) 0.42500(6) 0.0315(3) Uani 1 1 d . . . . .
H33 H 0.3466 0.5783 0.4534 0.038 Uiso 1 1 calc R U . . .
C15 C 0.28039(5) 0.60171(15) 0.41216(6) 0.0305(3) Uani 1 1 d . . . . .
H34 H 0.2762 0.6867 0.4318 0.037 Uiso 1 1 calc R U . . .
C16 C 0.24445(5) 0.54378(15) 0.37101(7) 0.0289(3) Uani 1 1 d . . . . .
H35 H 0.2158 0.5898 0.3625 0.035 Uiso 1 1 calc R U . . .
C17 C 0.24959(5) 0.41874(14) 0.34179(6) 0.0260(3) Uani 1 1 d . . . . .
C18 C 0.44817(4) 0.78852(14) 0.26218(6) 0.0251(3) Uani 1 1 d . . . . .
C19 C 0.42269(5) 0.88120(16) 0.28879(7) 0.0333(3) Uani 1 1 d . . . . .
H18 H 0.3987 0.9325 0.2641 0.040 Uiso 1 1 calc R U . . .
C20 C 0.43223(6) 0.89890(19) 0.35126(8) 0.0423(4) Uani 1 1 d . . . . .
H17 H 0.4146 0.9620 0.3691 0.051 Uiso 1 1 calc R U . . .
C21 C 0.46708(6) 0.82569(19) 0.38777(7) 0.0426(4) Uani 1 1 d . . . . .
H16 H 0.4733 0.8378 0.4305 0.051 Uiso 1 1 calc R U . . .
C22 C 0.49282(6) 0.73476(19) 0.36168(8) 0.0441(4) Uani 1 1 d . . . . .
H15 H 0.5171 0.6848 0.3866 0.053 Uiso 1 1 calc R U . . .
C23 C 0.48347(5) 0.71589(17) 0.29922(7) 0.0357(3) Uani 1 1 d . . . . .
H14 H 0.5013 0.6529 0.2817 0.043 Uiso 1 1 calc R U . . .
C24 C 0.37623(5) 0.34302(18) 0.41183(7) 0.0370(4) Uani 1 1 d . . . . .
H37 H 0.3767 0.2700 0.3804 0.044 Uiso 1 1 calc R U . . .
C25 C 0.38412(7) 0.2709(2) 0.47313(10) 0.0618(6) Uani 1 1 d . . . . .
H39A H 0.4141 0.2266 0.4816 0.093 Uiso 1 1 calc R U . . .
H39B H 0.3606 0.1999 0.4725 0.093 Uiso 1 1 calc R U . . .
H39C H 0.3827 0.3396 0.5048 0.093 Uiso 1 1 calc R U . . .
C26 C 0.41426(6) 0.4458(2) 0.40923(11) 0.0613(6) Uani 1 1 d . . . . .
H38A H 0.4432 0.3958 0.4148 0.092 Uiso 1 1 calc R U . . .
H38B H 0.4160 0.5152 0.4415 0.092 Uiso 1 1 calc R U . . .
H38C H 0.4080 0.4926 0.3697 0.092 Uiso 1 1 calc R U . . .
C27 C 0.20966(5) 0.35753(17) 0.29645(8) 0.0382(4) Uani 1 1 d . . . . .
H40 H 0.2184 0.2621 0.2853 0.046 Uiso 1 1 calc R U . . .
C28 C 0.16770(6) 0.3442(2) 0.32401(10) 0.0553(5) Uani 1 1 d . . . . .
H42A H 0.1433 0.2977 0.2950 0.083 Uiso 1 1 calc R U . . .
H42B H 0.1575 0.4371 0.3332 0.083 Uiso 1 1 calc R U . . .
H42C H 0.1754 0.2893 0.3614 0.083 Uiso 1 1 calc R U . . .
C29 C 0.19859(7) 0.4451(3) 0.23853(9) 0.0627(6) Uani 1 1 d . . . . .
H41A H 0.1722 0.4051 0.2105 0.094 Uiso 1 1 calc R U . . .
H41B H 0.2248 0.4455 0.2192 0.094 Uiso 1 1 calc R U . . .
H41C H 0.1916 0.5407 0.2487 0.094 Uiso 1 1 calc R U . . .
N1 N 0.30013(4) 0.23268(11) 0.32310(5) 0.0230(2) Uani 1 1 d . . . . .
N2 N 0.28765(4) 0.10475(12) 0.34069(5) 0.0272(3) Uani 1 1 d . . . . .
N3 N 0.32887(4) 0.08284(12) 0.26850(5) 0.0254(2) Uani 1 1 d . . . . .
B1 B 0.42404(6) 0.59508(18) 0.09399(8) 0.0308(3) Uani 1 1 d . . . . .
H11 H 0.4214 0.4864 0.0756 0.037 Uiso 1 1 calc R U . . .
B2 B 0.46373(5) 0.64034(17) 0.16183(7) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.4869 0.5615 0.1891 0.033 Uiso 1 1 calc R U . . .
B3 B 0.47125(6) 0.70357(19) 0.09094(8) 0.0338(4) Uani 1 1 d . . . . .
H10 H 0.4999 0.6667 0.0704 0.041 Uiso 1 1 calc R U . . .
B4 B 0.41615(6) 0.74321(19) 0.04573(8) 0.0352(4) Uani 1 1 d . . . . .
H8 H 0.4084 0.7332 -0.0049 0.042 Uiso 1 1 calc R U . . .
B5 B 0.37523(6) 0.70196(18) 0.08923(8) 0.0304(3) Uani 1 1 d . . . . .
H7 H 0.3403 0.6639 0.0678 0.036 Uiso 1 1 calc R U . . .
B6 B 0.48098(6) 0.81584(18) 0.15508(8) 0.0291(3) Uani 1 1 d . . . . .
H4 H 0.5159 0.8532 0.1770 0.035 Uiso 1 1 calc R U . . .
B7 B 0.45115(6) 0.87918(19) 0.08312(8) 0.0333(4) Uani 1 1 d . . . . .
H9 H 0.4664 0.9586 0.0571 0.040 Uiso 1 1 calc R U . . .
B8 B 0.39185(6) 0.87803(18) 0.08315(8) 0.0319(4) Uani 1 1 d . . . . .
H12 H 0.3679 0.9572 0.0575 0.038 Uiso 1 1 calc R U . . .
B9 B 0.38515(5) 0.81271(16) 0.15375(7) 0.0258(3) Uani 1 1 d . . . . .
H6 H 0.3569 0.8467 0.1757 0.031 Uiso 1 1 calc R U . . .
B10 B 0.43191(5) 0.92222(17) 0.15008(8) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.4345 1.0305 0.1690 0.033 Uiso 1 1 calc R U . . .
C51 C 0.21993(5) 0.46978(16) 0.57542(6) 0.0296(3) Uani 1 1 d . . . . .
C52 C 0.16131(5) 0.47290(15) 0.56379(6) 0.0274(3) Uani 1 1 d . . . . .
C53 C 0.13506(5) 0.34739(15) 0.53583(6) 0.0276(3) Uani 1 1 d . . . . .
C54 C 0.11645(5) 0.34161(16) 0.47399(7) 0.0322(3) Uani 1 1 d . . . . .
H74 H 0.1204 0.4182 0.4490 0.039 Uiso 1 1 calc R U . . .
C55 C 0.09218(5) 0.22616(16) 0.44810(7) 0.0334(3) Uani 1 1 d . . . . .
H73 H 0.0800 0.2243 0.4056 0.040 Uiso 1 1 calc R U . . .
C56 C 0.08538(5) 0.11288(15) 0.48357(7) 0.0289(3) Uani 1 1 d . . . . .
C57 C 0.10301(6) 0.12042(18) 0.54580(8) 0.0437(4) Uani 1 1 d . . . . .
H71 H 0.0982 0.0453 0.5711 0.052 Uiso 1 1 calc R U . . .
C58 C 0.12741(6) 0.23511(18) 0.57137(8) 0.0436(4) Uani 1 1 d . . . . .
H70 H 0.1392 0.2375 0.6139 0.052 Uiso 1 1 calc R U . . .
C59 C 0.05950(5) -0.01290(15) 0.46018(7) 0.0298(3) Uani 1 1 d . . . . .
C60 C 0.02435(5) -0.20361(16) 0.45582(8) 0.0376(4) Uani 1 1 d . . . . .
C61 C 0.00387(6) -0.33363(18) 0.47485(10) 0.0526(5) Uani 1 1 d . . . . .
H78A H -0.0112 -0.3857 0.4388 0.079 Uiso 1 1 calc R U . . .
H78B H -0.0184 -0.3092 0.4990 0.079 Uiso 1 1 calc R U . . .
H78C H 0.0279 -0.3912 0.4993 0.079 Uiso 1 1 calc R U . . .
C62 C 0.05508(5) 0.00578(14) 0.34619(7) 0.0291(3) Uani 1 1 d . . . . .
C63 C 0.09638(5) -0.02360(15) 0.32992(7) 0.0311(3) Uani 1 1 d . . . . .
C64 C 0.10223(6) 0.02910(17) 0.27472(7) 0.0379(4) Uani 1 1 d . . . . .
H83 H 0.1298 0.0113 0.2620 0.045 Uiso 1 1 calc R U . . .
C65 C 0.06847(6) 0.10714(17) 0.23800(8) 0.0418(4) Uani 1 1 d . . . . .
H84 H 0.0730 0.1413 0.2002 0.050 Uiso 1 1 calc R U . . .
C66 C 0.02844(6) 0.13565(17) 0.25578(8) 0.0413(4) Uani 1 1 d . . . . .
H85 H 0.0058 0.1901 0.2303 0.050 Uiso 1 1 calc R U . . .
C67 C 0.02072(5) 0.08571(15) 0.31074(8) 0.0346(3) Uani 1 1 d . . . . .
C68 C 0.24126(5) 0.33881(17) 0.55821(7) 0.0322(3) Uani 1 1 d . . . . .
C69 C 0.26256(8) 0.2468(2) 0.60279(8) 0.0648(6) Uani 1 1 d . . . . .
H68 H 0.2643 0.2685 0.6443 0.078 Uiso 1 1 calc R U . . .
C70 C 0.28116(9) 0.1243(3) 0.58746(10) 0.0823(9) Uani 1 1 d . . . . .
H67 H 0.2958 0.0625 0.6184 0.099 Uiso 1 1 calc R U . . .
C71 C 0.27866(7) 0.0910(2) 0.52738(9) 0.0588(5) Uani 1 1 d . . . . .
H66 H 0.2908 0.0055 0.5169 0.071 Uiso 1 1 calc R U . . .
C72 C 0.25860(6) 0.18166(19) 0.48297(8) 0.0416(4) Uani 1 1 d . . . . .
H65 H 0.2574 0.1600 0.4416 0.050 Uiso 1 1 calc R U . . .
C73 C 0.24000(5) 0.30508(17) 0.49822(7) 0.0358(3) Uani 1 1 d . . . . .
H64 H 0.2262 0.3675 0.4670 0.043 Uiso 1 1 calc R U . . .
C74 C 0.13206(5) -0.11399(18) 0.36995(8) 0.0380(4) Uani 1 1 d . . . . .
H87 H 0.1285 -0.1024 0.4127 0.046 Uiso 1 1 calc R U . . .
C75 C 0.12364(7) -0.26666(19) 0.35310(10) 0.0554(5) Uani 1 1 d . . . . .
H88A H 0.1449 -0.3247 0.3817 0.083 Uiso 1 1 calc R U . . .
H88B H 0.1282 -0.2822 0.3119 0.083 Uiso 1 1 calc R U . . .
H88C H 0.0924 -0.2914 0.3548 0.083 Uiso 1 1 calc R U . . .
C76 C 0.18077(6) -0.0741(2) 0.36805(11) 0.0620(6) Uani 1 1 d . . . . .
H89A H 0.2020 -0.1295 0.3979 0.093 Uiso 1 1 calc R U . . .
H89B H 0.1855 0.0250 0.3776 0.093 Uiso 1 1 calc R U . . .
H89C H 0.1861 -0.0922 0.3274 0.093 Uiso 1 1 calc R U . . .
C77 C -0.02339(6) 0.11539(18) 0.33095(9) 0.0457(4) Uani 1 1 d . . . . .
H90 H -0.0187 0.0917 0.3750 0.055 Uiso 1 1 calc R U . . .
C78 C -0.03628(8) 0.2692(2) 0.32340(13) 0.0733(7) Uani 1 1 d . . . . .
H91A H -0.0638 0.2860 0.3389 0.110 Uiso 1 1 calc R U . . .
H91B H -0.0419 0.2942 0.2803 0.110 Uiso 1 1 calc R U . . .
H91C H -0.0113 0.3261 0.3462 0.110 Uiso 1 1 calc R U . . .
C79 C -0.06168(7) 0.0231(2) 0.29603(12) 0.0689(6) Uani 1 1 d . . . . .
H92A H -0.0902 0.0458 0.3083 0.103 Uiso 1 1 calc R U . . .
H92B H -0.0541 -0.0750 0.3051 0.103 Uiso 1 1 calc R U . . .
H92C H -0.0653 0.0393 0.2524 0.103 Uiso 1 1 calc R U . . .
N4 N 0.04698(4) -0.05321(12) 0.40162(6) 0.0303(3) Uani 1 1 d . . . . .
N5 N 0.02408(4) -0.17736(13) 0.39825(7) 0.0373(3) Uani 1 1 d . . . . .
N6 N 0.04568(4) -0.10665(13) 0.49577(7) 0.0368(3) Uani 1 1 d . . . . .
B51 B 0.14502(6) 0.5673(2) 0.61953(8) 0.0373(4) Uani 1 1 d . . . . .
H61 H 0.1138 0.5442 0.6372 0.045 Uiso 1 1 calc R U . . .
B52 B 0.14186(6) 0.63791(18) 0.54603(9) 0.0347(4) Uani 1 1 d . . . . .
H57 H 0.1084 0.6618 0.5149 0.042 Uiso 1 1 calc R U . . .
B53 B 0.16402(7) 0.7403(2) 0.61136(10) 0.0442(5) Uani 1 1 d . . . . .
H62 H 0.1454 0.8331 0.6238 0.053 Uiso 1 1 calc R U . . .
B54 B 0.19605(7) 0.6282(2) 0.66734(9) 0.0409(4) Uani 1 1 d . . . . .
H60 H 0.1985 0.6463 0.7170 0.049 Uiso 1 1 calc R U . . .
B55 B 0.19385(6) 0.4591(2) 0.63666(8) 0.0334(4) Uani 1 1 d . . . . .
H53 H 0.1949 0.3633 0.6652 0.040 Uiso 1 1 calc R U . . .
B56 B 0.18856(6) 0.57221(18) 0.51850(8) 0.0300(3) Uani 1 1 d . . . . .
H56 H 0.1860 0.5506 0.4691 0.036 Uiso 1 1 calc R U . . .
B57 B 0.19086(7) 0.7429(2) 0.54798(9) 0.0401(4) Uani 1 1 d . . . . .
H58 H 0.1899 0.8368 0.5183 0.048 Uiso 1 1 calc R U . . .
B58 B 0.22437(7) 0.7373(2) 0.62357(9) 0.0433(4) Uani 1 1 d . . . . .
H59 H 0.2455 0.8281 0.6441 0.052 Uiso 1 1 calc R U . . .
B59 B 0.24283(6) 0.5632(2) 0.63910(8) 0.0381(4) Uani 1 1 d . . . . .
H54 H 0.2763 0.5375 0.6698 0.046 Uiso 1 1 calc R U . . .
B60 B 0.23974(6) 0.6334(2) 0.56583(8) 0.0365(4) Uani 1 1 d . . . . .
H55 H 0.2710 0.6543 0.5479 0.044 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
C1 C18 1.5026(19) . ?
C1 B10 1.707(2) . ?
C1 B6 1.717(2) . ?
C1 C2 1.7190(19) . ?
C1 B2 1.731(2) . ?
C1 B9 1.734(2) . ?
C2 C3 1.5022(18) . ?
C2 B1 1.710(2) . ?
C2 B5 1.713(2) . ?
C2 B2 1.723(2) . ?
C2 B9 1.728(2) . ?
C3 C4 1.3868(19) . ?
C3 C8 1.389(2) . ?
C4 C5 1.3824(19) . ?
C4 H20 0.9500 . ?
C5 C6 1.3915(19) . ?
C5 H21 0.9500 . ?
C6 C7 1.3883(19) . ?
C6 C9 1.4710(18) . ?
C7 C8 1.384(2) . ?
C7 H23 0.9500 . ?
C8 H24 0.9500 . ?
C9 N3 1.3261(17) . ?
C9 N1 1.3524(17) . ?
C10 N2 1.3214(18) . ?
C10 N3 1.3616(18) . ?
C10 C11 1.4933(19) . ?
C11 H28A 0.9800 . ?
C11 H28B 0.9800 . ?
C11 H28C 0.9800 . ?
C12 C17 1.3973(19) . ?
C12 C13 1.400(2) . ?
C12 N1 1.4412(16) . ?
C13 C14 1.393(2) . ?
C13 C24 1.523(2) . ?
C14 C15 1.380(2) . ?
C14 H33 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H34 0.9500 . ?
C16 C17 1.3946(19) . ?
C16 H35 0.9500 . ?
C17 C27 1.519(2) . ?
C18 C23 1.390(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.387(2) . ?
C19 H18 0.9500 . ?
C20 C21 1.379(2) . ?
C20 H17 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H16 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H15 0.9500 . ?
C23 H14 0.9500 . ?
C24 C25 1.519(3) . ?
C24 C26 1.523(3) . ?
C24 H37 1.0000 . ?
C25 H39A 0.9800 . ?
C25 H39B 0.9800 . ?
C25 H39C 0.9800 . ?
C26 H38A 0.9800 . ?
C26 H38B 0.9800 . ?
C26 H38C 0.9800 . ?
C27 C28 1.528(2) . ?
C27 C29 1.529(3) . ?
C27 H40 1.0000 . ?
C28 H42A 0.9800 . ?
C28 H42B 0.9800 . ?
C28 H42C 0.9800 . ?
C29 H41A 0.9800 . ?
C29 H41B 0.9800 . ?
C29 H41C 0.9800 . ?
N1 N2 1.3684(15) . ?
B1 B3 1.776(2) . ?
B1 B4 1.776(2) . ?
B1 B5 1.777(2) . ?
B1 B2 1.782(2) . ?
B1 H11 1.1200 . ?
B2 B3 1.770(2) . ?
B2 B6 1.780(2) . ?
B2 H3 1.1200 . ?
B3 B6 1.778(3) . ?
B3 B7 1.788(3) . ?
B3 B4 1.792(3) . ?
B3 H10 1.1200 . ?
B4 B7 1.774(3) . ?
B4 B5 1.777(2) . ?
B4 B8 1.786(3) . ?
B4 H8 1.1200 . ?
B5 B9 1.776(2) . ?
B5 B8 1.777(2) . ?
B5 H7 1.1200 . ?
B6 B10 1.780(2) . ?
B6 B7 1.785(2) . ?
B6 H4 1.1200 . ?
B7 B10 1.779(2) . ?
B7 B8 1.785(3) . ?
B7 H9 1.1200 . ?
B8 B9 1.763(2) . ?
B8 B10 1.770(2) . ?
B8 H12 1.1200 . ?
B9 B10 1.773(2) . ?
B9 H6 1.1200 . ?
B10 H5 1.1200 . ?
C51 C68 1.501(2) . ?
C51 B59 1.708(2) . ?
C51 B60 1.711(2) . ?
C51 C52 1.728(2) . ?
C51 B56 1.729(2) . ?
C51 B55 1.733(2) . ?
C52 C53 1.504(2) . ?
C52 B51 1.705(2) . ?
C52 B52 1.707(2) . ?
C52 B56 1.728(2) . ?
C52 B55 1.729(2) . ?
C53 C54 1.389(2) . ?
C53 C58 1.392(2) . ?
C54 C55 1.386(2) . ?
C54 H74 0.9500 . ?
C55 C56 1.392(2) . ?
C55 H73 0.9500 . ?
C56 C57 1.392(2) . ?
C56 C59 1.472(2) . ?
C57 C58 1.380(2) . ?
C57 H71 0.9500 . ?
C58 H70 0.9500 . ?
C59 N6 1.3314(19) . ?
C59 N4 1.350(2) . ?
C60 N5 1.321(2) . ?
C60 N6 1.358(2) . ?
C60 C61 1.496(2) . ?
C61 H78A 0.9800 . ?
C61 H78B 0.9800 . ?
C61 H78C 0.9800 . ?
C62 C67 1.394(2) . ?
C62 C63 1.399(2) . ?
C62 N4 1.4406(19) . ?
C63 C64 1.390(2) . ?
C63 C74 1.519(2) . ?
C64 C65 1.385(2) . ?
C64 H83 0.9500 . ?
C65 C66 1.377(3) . ?
C65 H84 0.9500 . ?
C66 C67 1.395(2) . ?
C66 H85 0.9500 . ?
C67 C77 1.521(2) . ?
C68 C73 1.384(2) . ?
C68 C69 1.388(2) . ?
C69 C70 1.379(3) . ?
C69 H68 0.9500 . ?
C70 C71 1.379(3) . ?
C70 H67 0.9500 . ?
C71 C72 1.366(3) . ?
C71 H66 0.9500 . ?
C72 C73 1.386(2) . ?
C72 H65 0.9500 . ?
C73 H64 0.9500 . ?
C74 C75 1.522(3) . ?
C74 C76 1.525(3) . ?
C74 H87 1.0000 . ?
C75 H88A 0.9800 . ?
C75 H88B 0.9800 . ?
C75 H88C 0.9800 . ?
C76 H89A 0.9800 . ?
C76 H89B 0.9800 . ?
C76 H89C 0.9800 . ?
C77 C78 1.528(3) . ?
C77 C79 1.531(3) . ?
C77 H90 1.0000 . ?
C78 H91A 0.9800 . ?
C78 H91B 0.9800 . ?
C78 H91C 0.9800 . ?
C79 H92A 0.9800 . ?
C79 H92B 0.9800 . ?
C79 H92C 0.9800 . ?
N4 N5 1.3713(17) . ?
B51 B55 1.773(3) . ?
B51 B52 1.775(3) . ?
B51 B54 1.776(3) . ?
B51 B53 1.780(3) . ?
B51 H61 1.1200 . ?
B52 B56 1.771(2) . ?
B52 B53 1.778(3) . ?
B52 B57 1.779(3) . ?
B52 H57 1.1200 . ?
B53 B54 1.778(3) . ?
B53 B58 1.778(3) . ?
B53 B57 1.787(3) . ?
B53 H62 1.1200 . ?
B54 B55 1.761(3) . ?
B54 B58 1.778(3) . ?
B54 B59 1.779(3) . ?
B54 H60 1.1200 . ?
B55 B59 1.772(3) . ?
B55 H53 1.1200 . ?
B56 B57 1.765(3) . ?
B56 B60 1.775(2) . ?
B56 H56 1.1200 . ?
B57 B60 1.783(3) . ?
B57 B58 1.786(3) . ?
B57 H58 1.1200 . ?
B58 B59 1.773(3) . ?
B58 B60 1.779(3) . ?
B58 H59 1.1200 . ?
B59 B60 1.769(3) . ?
B59 H54 1.1200 . ?
B60 H55 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 C1 B10 120.25(11) . . ?
C18 C1 B6 121.63(11) . . ?
B10 C1 B6 62.65(9) . . ?
C18 C1 C2 120.04(10) . . ?
B10 C1 C2 109.39(10) . . ?
B6 C1 C2 109.52(10) . . ?
C18 C1 B2 119.67(11) . . ?
B10 C1 B2 112.92(11) . . ?
B6 C1 B2 62.17(9) . . ?
C2 C1 B2 59.91(8) . . ?
C18 C1 B9 117.18(11) . . ?
B10 C1 B9 62.05(9) . . ?
B6 C1 B9 113.09(11) . . ?
C2 C1 B9 60.07(8) . . ?
B2 C1 B9 111.34(11) . . ?
C3 C2 B1 119.93(11) . . ?
C3 C2 B5 120.72(11) . . ?
B1 C2 B5 62.54(10) . . ?
C3 C2 C1 119.98(11) . . ?
B1 C2 C1 110.24(10) . . ?
B5 C2 C1 110.12(10) . . ?
C3 C2 B2 117.52(11) . . ?
B1 C2 B2 62.52(9) . . ?
B5 C2 B2 113.53(11) . . ?
C1 C2 B2 60.38(8) . . ?
C3 C2 B9 119.03(11) . . ?
B1 C2 B9 113.14(11) . . ?
B5 C2 B9 62.13(9) . . ?
C1 C2 B9 60.39(8) . . ?
B2 C2 B9 112.00(10) . . ?
C4 C3 C8 118.48(13) . . ?
C4 C3 C2 121.30(12) . . ?
C8 C3 C2 120.06(12) . . ?
C5 C4 C3 120.87(13) . . ?
C5 C4 H20 119.6 . . ?
C3 C4 H20 119.6 . . ?
C4 C5 C6 120.79(13) . . ?
C4 C5 H21 119.6 . . ?
C6 C5 H21 119.6 . . ?
C7 C6 C5 118.21(12) . . ?
C7 C6 C9 118.32(12) . . ?
C5 C6 C9 123.47(12) . . ?
C8 C7 C6 120.98(13) . . ?
C8 C7 H23 119.5 . . ?
C6 C7 H23 119.5 . . ?
C7 C8 C3 120.64(13) . . ?
C7 C8 H24 119.7 . . ?
C3 C8 H24 119.7 . . ?
N3 C9 N1 109.66(11) . . ?
N3 C9 C6 124.86(12) . . ?
N1 C9 C6 125.46(12) . . ?
N2 C10 N3 114.73(12) . . ?
N2 C10 C11 122.15(13) . . ?
N3 C10 C11 123.12(13) . . ?
C10 C11 H28A 109.5 . . ?
C10 C11 H28B 109.5 . . ?
H28A C11 H28B 109.5 . . ?
C10 C11 H28C 109.5 . . ?
H28A C11 H28C 109.5 . . ?
H28B C11 H28C 109.5 . . ?
C17 C12 C13 123.55(12) . . ?
C17 C12 N1 118.68(12) . . ?
C13 C12 N1 117.70(12) . . ?
C14 C13 C12 116.73(13) . . ?
C14 C13 C24 120.32(13) . . ?
C12 C13 C24 122.95(13) . . ?
C15 C14 C13 121.26(14) . . ?
C15 C14 H33 119.4 . . ?
C13 C14 H33 119.4 . . ?
C14 C15 C16 120.54(13) . . ?
C14 C15 H34 119.7 . . ?
C16 C15 H34 119.7 . . ?
C15 C16 C17 120.91(13) . . ?
C15 C16 H35 119.5 . . ?
C17 C16 H35 119.5 . . ?
C16 C17 C12 117.01(13) . . ?
C16 C17 C27 119.95(13) . . ?
C12 C17 C27 123.03(12) . . ?
C23 C18 C19 118.84(13) . . ?
C23 C18 C1 120.97(13) . . ?
C19 C18 C1 120.02(12) . . ?
C20 C19 C18 120.23(14) . . ?
C20 C19 H18 119.9 . . ?
C18 C19 H18 119.9 . . ?
C21 C20 C19 120.61(16) . . ?
C21 C20 H17 119.7 . . ?
C19 C20 H17 119.7 . . ?
C20 C21 C22 119.51(15) . . ?
C20 C21 H16 120.2 . . ?
C22 C21 H16 120.2 . . ?
C21 C22 C23 120.36(16) . . ?
C21 C22 H15 119.8 . . ?
C23 C22 H15 119.8 . . ?
C22 C23 C18 120.44(15) . . ?
C22 C23 H14 119.8 . . ?
C18 C23 H14 119.8 . . ?
C25 C24 C26 111.04(16) . . ?
C25 C24 C13 110.80(14) . . ?
C26 C24 C13 111.89(15) . . ?
C25 C24 H37 107.6 . . ?
C26 C24 H37 107.6 . . ?
C13 C24 H37 107.6 . . ?
C24 C25 H39A 109.5 . . ?
C24 C25 H39B 109.5 . . ?
H39A C25 H39B 109.5 . . ?
C24 C25 H39C 109.5 . . ?
H39A C25 H39C 109.5 . . ?
H39B C25 H39C 109.5 . . ?
C24 C26 H38A 109.5 . . ?
C24 C26 H38B 109.5 . . ?
H38A C26 H38B 109.5 . . ?
C24 C26 H38C 109.5 . . ?
H38A C26 H38C 109.5 . . ?
H38B C26 H38C 109.5 . . ?
C17 C27 C28 111.22(14) . . ?
C17 C27 C29 111.00(14) . . ?
C28 C27 C29 110.25(15) . . ?
C17 C27 H40 108.1 . . ?
C28 C27 H40 108.1 . . ?
C29 C27 H40 108.1 . . ?
C27 C28 H42A 109.5 . . ?
C27 C28 H42B 109.5 . . ?
H42A C28 H42B 109.5 . . ?
C27 C28 H42C 109.5 . . ?
H42A C28 H42C 109.5 . . ?
H42B C28 H42C 109.5 . . ?
C27 C29 H41A 109.5 . . ?
C27 C29 H41B 109.5 . . ?
H41A C29 H41B 109.5 . . ?
C27 C29 H41C 109.5 . . ?
H41A C29 H41C 109.5 . . ?
H41B C29 H41C 109.5 . . ?
C9 N1 N2 109.67(10) . . ?
C9 N1 C12 128.79(11) . . ?
N2 N1 C12 120.81(10) . . ?
C10 N2 N1 102.50(11) . . ?
C9 N3 C10 103.43(11) . . ?
C2 B1 B3 105.78(12) . . ?
C2 B1 B4 105.57(12) . . ?
B3 B1 B4 60.59(10) . . ?
C2 B1 B5 58.79(9) . . ?
B3 B1 B5 108.49(12) . . ?
B4 B1 B5 60.02(10) . . ?
C2 B1 B2 59.07(9) . . ?
B3 B1 B2 59.69(9) . . ?
B4 B1 B2 107.93(12) . . ?
B5 B1 B2 107.71(12) . . ?
C2 B1 H11 124.0 . . ?
B3 B1 H11 121.8 . . ?
B4 B1 H11 122.0 . . ?
B5 B1 H11 121.6 . . ?
B2 B1 H11 121.8 . . ?
C2 B2 C1 59.71(8) . . ?
C2 B2 B3 105.49(11) . . ?
C1 B2 B3 105.66(11) . . ?
C2 B2 B6 106.47(11) . . ?
C1 B2 B6 58.53(8) . . ?
B3 B2 B6 60.10(10) . . ?
C2 B2 B1 58.40(9) . . ?
C1 B2 B1 106.45(11) . . ?
B3 B2 B1 59.99(10) . . ?
B6 B2 B1 108.16(12) . . ?
C2 B2 H3 123.2 . . ?
C1 B2 H3 123.1 . . ?
B3 B2 H3 122.8 . . ?
B6 B2 H3 121.9 . . ?
B1 B2 H3 122.0 . . ?
B2 B3 B1 60.32(9) . . ?
B2 B3 B6 60.22(9) . . ?
B1 B3 B6 108.52(12) . . ?
B2 B3 B7 107.85(12) . . ?
B1 B3 B7 107.50(12) . . ?
B6 B3 B7 60.08(10) . . ?
B2 B3 B4 107.75(12) . . ?
B1 B3 B4 59.72(10) . . ?
B6 B3 B4 107.76(12) . . ?
B7 B3 B4 59.40(10) . . ?
B2 B3 H10 121.6 . . ?
B1 B3 H10 121.6 . . ?
B6 B3 H10 121.4 . . ?
B7 B3 H10 122.1 . . ?
B4 B3 H10 122.2 . . ?
B7 B4 B1 108.10(12) . . ?
B7 B4 B5 108.24(12) . . ?
B1 B4 B5 60.00(10) . . ?
B7 B4 B8 60.21(10) . . ?
B1 B4 B8 107.77(12) . . ?
B5 B4 B8 59.84(10) . . ?
B7 B4 B3 60.19(10) . . ?
B1 B4 B3 59.68(10) . . ?
B5 B4 B3 107.76(12) . . ?
B8 B4 B3 107.94(12) . . ?
B7 B4 H8 121.4 . . ?
B1 B4 H8 121.9 . . ?
B5 B4 H8 121.8 . . ?
B8 B4 H8 121.8 . . ?
B3 B4 H8 121.9 . . ?
C2 B5 B9 59.37(8) . . ?
C2 B5 B1 58.67(9) . . ?
B9 B5 B1 107.78(11) . . ?
C2 B5 B4 105.44(12) . . ?
B9 B5 B4 107.75(12) . . ?
B1 B5 B4 59.98(10) . . ?
C2 B5 B8 105.67(11) . . ?
B9 B5 B8 59.51(9) . . ?
B1 B5 B8 108.15(12) . . ?
B4 B5 B8 60.34(10) . . ?
C2 B5 H7 123.9 . . ?
B9 B5 H7 121.7 . . ?
B1 B5 H7 121.7 . . ?
B4 B5 H7 122.2 . . ?
B8 B5 H7 122.1 . . ?
C1 B6 B3 105.93(11) . . ?
C1 B6 B10 58.40(8) . . ?
B3 B6 B10 107.90(12) . . ?
C1 B6 B2 59.30(8) . . ?
B3 B6 B2 59.68(9) . . ?
B10 B6 B2 107.20(11) . . ?
C1 B6 B7 105.40(11) . . ?
B3 B6 B7 60.24(10) . . ?
B10 B6 B7 59.89(10) . . ?
B2 B6 B7 107.56(12) . . ?
C1 B6 H4 123.9 . . ?
B3 B6 H4 122.0 . . ?
B10 B6 H4 122.1 . . ?
B2 B6 H4 121.9 . . ?
B7 B6 H4 122.3 . . ?
B4 B7 B10 107.84(12) . . ?
B4 B7 B6 108.24(12) . . ?
B10 B7 B6 59.91(9) . . ?
B4 B7 B8 60.24(10) . . ?
B10 B7 B8 59.54(9) . . ?
B6 B7 B8 107.76(12) . . ?
B4 B7 B3 60.41(10) . . ?
B10 B7 B3 107.48(12) . . ?
B6 B7 B3 59.68(10) . . ?
B8 B7 B3 108.14(12) . . ?
B4 B7 H9 121.4 . . ?
B10 B7 H9 122.2 . . ?
B6 B7 H9 121.8 . . ?
B8 B7 H9 121.8 . . ?
B3 B7 H9 121.8 . . ?
B9 B8 B10 60.25(9) . . ?
B9 B8 B5 60.20(9) . . ?
B10 B8 B5 108.29(11) . . ?
B9 B8 B7 108.12(12) . . ?
B10 B8 B7 60.06(10) . . ?
B5 B8 B7 107.70(12) . . ?
B9 B8 B4 107.88(12) . . ?
B10 B8 B4 107.70(12) . . ?
B5 B8 B4 59.82(10) . . ?
B7 B8 B4 59.55(10) . . ?
B9 B8 H12 121.5 . . ?
B10 B8 H12 121.6 . . ?
B5 B8 H12 121.7 . . ?
B7 B8 H12 121.9 . . ?
B4 B8 H12 122.1 . . ?
C2 B9 C1 59.54(8) . . ?
C2 B9 B8 105.60(11) . . ?
C1 B9 B8 105.61(11) . . ?
C2 B9 B10 105.94(11) . . ?
C1 B9 B10 58.22(8) . . ?
B8 B9 B10 60.06(9) . . ?
C2 B9 B5 58.50(9) . . ?
C1 B9 B5 106.56(11) . . ?
B8 B9 B5 60.29(9) . . ?
B10 B9 B5 108.21(12) . . ?
C2 B9 H6 123.4 . . ?
C1 B9 H6 123.2 . . ?
B8 B9 H6 122.7 . . ?
B10 B9 H6 122.2 . . ?
B5 B9 H6 121.8 . . ?
C1 B10 B8 106.51(11) . . ?
C1 B10 B9 59.73(8) . . ?
B8 B10 B9 59.69(9) . . ?
C1 B10 B7 106.08(12) . . ?
B8 B10 B7 60.41(10) . . ?
B9 B10 B7 107.96(12) . . ?
C1 B10 B6 58.95(8) . . ?
B8 B10 B6 108.69(12) . . ?
B9 B10 B6 108.24(11) . . ?
B7 B10 B6 60.21(10) . . ?
C1 B10 H5 123.4 . . ?
B8 B10 H5 121.7 . . ?
B9 B10 H5 121.6 . . ?
B7 B10 H5 122.0 . . ?
B6 B10 H5 121.4 . . ?
C68 C51 B59 122.68(12) . . ?
C68 C51 B60 123.85(12) . . ?
B59 C51 B60 62.32(10) . . ?
C68 C51 C52 117.07(12) . . ?
B59 C51 C52 109.45(11) . . ?
B60 C51 C52 109.71(11) . . ?
C68 C51 B56 118.73(12) . . ?
B59 C51 B56 112.54(12) . . ?
B60 C51 B56 62.16(10) . . ?
C52 C51 B56 60.01(9) . . ?
C68 C51 B55 116.70(13) . . ?
B59 C51 B55 61.99(10) . . ?
B60 C51 B55 112.64(12) . . ?
C52 C51 B55 59.93(9) . . ?
B56 C51 B55 110.92(11) . . ?
C53 C52 B51 121.80(12) . . ?
C53 C52 B52 121.54(12) . . ?
B51 C52 B52 62.70(11) . . ?
C53 C52 C51 118.51(11) . . ?
B51 C52 C51 110.08(11) . . ?
B52 C52 C51 109.84(11) . . ?
C53 C52 B56 117.89(12) . . ?
B51 C52 B56 113.02(12) . . ?
B52 C52 B56 62.05(10) . . ?
C51 C52 B56 60.01(9) . . ?
C53 C52 B55 118.48(12) . . ?
B51 C52 B55 62.17(10) . . ?
B52 C52 B55 112.95(12) . . ?
C51 C52 B55 60.17(9) . . ?
B56 C52 B55 111.13(11) . . ?
C54 C53 C58 117.83(14) . . ?
C54 C53 C52 121.04(13) . . ?
C58 C53 C52 121.10(13) . . ?
C55 C54 C53 121.19(13) . . ?
C55 C54 H74 119.4 . . ?
C53 C54 H74 119.4 . . ?
C54 C55 C56 120.83(14) . . ?
C54 C55 H73 119.6 . . ?
C56 C55 H73 119.6 . . ?
C55 C56 C57 117.91(14) . . ?
C55 C56 C59 124.55(14) . . ?
C57 C56 C59 117.51(13) . . ?
C58 C57 C56 121.10(15) . . ?
C58 C57 H71 119.4 . . ?
C56 C57 H71 119.4 . . ?
C57 C58 C53 121.11(15) . . ?
C57 C58 H70 119.4 . . ?
C53 C58 H70 119.4 . . ?
N6 C59 N4 109.79(13) . . ?
N6 C59 C56 123.28(14) . . ?
N4 C59 C56 126.93(13) . . ?
N5 C60 N6 115.08(13) . . ?
N5 C60 C61 121.71(16) . . ?
N6 C60 C61 123.18(17) . . ?
C60 C61 H78A 109.5 . . ?
C60 C61 H78B 109.5 . . ?
H78A C61 H78B 109.5 . . ?
C60 C61 H78C 109.5 . . ?
H78A C61 H78C 109.5 . . ?
H78B C61 H78C 109.5 . . ?
C67 C62 C63 123.53(14) . . ?
C67 C62 N4 118.13(13) . . ?
C63 C62 N4 118.32(13) . . ?
C64 C63 C62 116.91(14) . . ?
C64 C63 C74 122.10(14) . . ?
C62 C63 C74 120.95(14) . . ?
C65 C64 C63 120.99(15) . . ?
C65 C64 H83 119.5 . . ?
C63 C64 H83 119.5 . . ?
C66 C65 C64 120.59(16) . . ?
C66 C65 H84 119.7 . . ?
C64 C65 H84 119.7 . . ?
C65 C66 C67 120.94(15) . . ?
C65 C66 H85 119.5 . . ?
C67 C66 H85 119.5 . . ?
C62 C67 C66 117.03(15) . . ?
C62 C67 C77 121.28(15) . . ?
C66 C67 C77 121.68(15) . . ?
C73 C68 C69 118.09(15) . . ?
C73 C68 C51 121.72(13) . . ?
C69 C68 C51 120.18(14) . . ?
C70 C69 C68 120.72(18) . . ?
C70 C69 H68 119.6 . . ?
C68 C69 H68 119.6 . . ?
C71 C70 C69 120.33(18) . . ?
C71 C70 H67 119.8 . . ?
C69 C70 H67 119.8 . . ?
C72 C71 C70 119.71(18) . . ?
C72 C71 H66 120.1 . . ?
C70 C71 H66 120.1 . . ?
C71 C72 C73 120.10(16) . . ?
C71 C72 H65 119.9 . . ?
C73 C72 H65 119.9 . . ?
C68 C73 C72 121.02(15) . . ?
C68 C73 H64 119.5 . . ?
C72 C73 H64 119.5 . . ?
C63 C74 C75 110.09(14) . . ?
C63 C74 C76 113.66(15) . . ?
C75 C74 C76 110.14(15) . . ?
C63 C74 H87 107.6 . . ?
C75 C74 H87 107.6 . . ?
C76 C74 H87 107.6 . . ?
C74 C75 H88A 109.5 . . ?
C74 C75 H88B 109.5 . . ?
H88A C75 H88B 109.5 . . ?
C74 C75 H88C 109.5 . . ?
H88A C75 H88C 109.5 . . ?
H88B C75 H88C 109.5 . . ?
C74 C76 H89A 109.5 . . ?
C74 C76 H89B 109.5 . . ?
H89A C76 H89B 109.5 . . ?
C74 C76 H89C 109.5 . . ?
H89A C76 H89C 109.5 . . ?
H89B C76 H89C 109.5 . . ?
C67 C77 C78 111.41(16) . . ?
C67 C77 C79 110.27(16) . . ?
C78 C77 C79 110.96(17) . . ?
C67 C77 H90 108.0 . . ?
C78 C77 H90 108.0 . . ?
C79 C77 H90 108.0 . . ?
C77 C78 H91A 109.5 . . ?
C77 C78 H91B 109.5 . . ?
H91A C78 H91B 109.5 . . ?
C77 C78 H91C 109.5 . . ?
H91A C78 H91C 109.5 . . ?
H91B C78 H91C 109.5 . . ?
C77 C79 H92A 109.5 . . ?
C77 C79 H92B 109.5 . . ?
H92A C79 H92B 109.5 . . ?
C77 C79 H92C 109.5 . . ?
H92A C79 H92C 109.5 . . ?
H92B C79 H92C 109.5 . . ?
C59 N4 N5 109.56(12) . . ?
C59 N4 C62 132.29(12) . . ?
N5 N4 C62 118.09(12) . . ?
C60 N5 N4 102.40(13) . . ?
C59 N6 C60 103.18(14) . . ?
C52 B51 B55 59.56(9) . . ?
C52 B51 B52 58.69(9) . . ?
B55 B51 B52 107.63(12) . . ?
C52 B51 B54 105.95(13) . . ?
B55 B51 B54 59.49(11) . . ?
B52 B51 B54 107.88(14) . . ?
C52 B51 B53 105.67(13) . . ?
B55 B51 B53 107.44(14) . . ?
B52 B51 B53 60.02(11) . . ?
B54 B51 B53 60.00(12) . . ?
C52 B51 H61 123.6 . . ?
B55 B51 H61 121.8 . . ?
B52 B51 H61 121.8 . . ?
B54 B51 H61 122.2 . . ?
B53 B51 H61 122.3 . . ?
C52 B52 B56 59.57(9) . . ?
C52 B52 B51 58.61(10) . . ?
B56 B52 B51 107.72(12) . . ?
C52 B52 B53 105.69(13) . . ?
B56 B52 B53 107.65(13) . . ?
B51 B52 B53 60.13(11) . . ?
C52 B52 B57 106.24(12) . . ?
B56 B52 B57 59.62(10) . . ?
B51 B52 B57 108.41(13) . . ?
B53 B52 B57 60.32(11) . . ?
C52 B52 H57 123.7 . . ?
B56 B52 H57 121.8 . . ?
B51 B52 H57 121.6 . . ?
B53 B52 H57 122.2 . . ?
B57 B52 H57 121.8 . . ?
B54 B53 B52 107.65(13) . . ?
B54 B53 B58 59.99(12) . . ?
B52 B53 B58 107.94(14) . . ?
B54 B53 B51 59.87(11) . . ?
B52 B53 B51 59.85(11) . . ?
B58 B53 B51 107.98(14) . . ?
B54 B53 B57 107.89(14) . . ?
B52 B53 B57 59.87(11) . . ?
B58 B53 B57 60.12(11) . . ?
B51 B53 B57 107.83(13) . . ?
B54 B53 H62 121.9 . . ?
B52 B53 H62 121.9 . . ?
B58 B53 H62 121.6 . . ?
B51 B53 H62 121.8 . . ?
B57 B53 H62 121.8 . . ?
B55 B54 B51 60.18(10) . . ?
B55 B54 B53 108.09(13) . . ?
B51 B54 B53 60.13(11) . . ?
B55 B54 B58 107.88(13) . . ?
B51 B54 B58 108.20(14) . . ?
B53 B54 B58 60.01(12) . . ?
B55 B54 B59 60.08(11) . . ?
B51 B54 B59 108.35(13) . . ?
B53 B54 B59 107.97(14) . . ?
B58 B54 B59 59.80(11) . . ?
B55 B54 H60 121.7 . . ?
B51 B54 H60 121.4 . . ?
B53 B54 H60 121.7 . . ?
B58 B54 H60 121.8 . . ?
B59 B54 H60 121.7 . . ?
C52 B55 C51 59.89(8) . . ?
C52 B55 B54 105.61(13) . . ?
C51 B55 B54 105.89(13) . . ?
C52 B55 B59 106.51(12) . . ?
C51 B55 B59 58.32(10) . . ?
B54 B55 B59 60.47(11) . . ?
C52 B55 B51 58.27(9) . . ?
C51 B55 B51 106.75(12) . . ?
B54 B55 B51 60.33(11) . . ?
B59 B55 B51 108.78(14) . . ?
C52 B55 H53 123.3 . . ?
C51 B55 H53 123.1 . . ?
B54 B55 H53 122.6 . . ?
B59 B55 H53 121.7 . . ?
B51 B55 H53 121.7 . . ?
C52 B56 C51 59.98(9) . . ?
C52 B56 B57 105.96(12) . . ?
C51 B56 B57 106.13(12) . . ?
C52 B56 B52 58.38(9) . . ?
C51 B56 B52 106.88(12) . . ?
B57 B56 B52 60.43(11) . . ?
C52 B56 B60 106.73(12) . . ?
C51 B56 B60 58.43(10) . . ?
B57 B56 B60 60.48(11) . . ?
B52 B56 B60 108.83(13) . . ?
C52 B56 H56 123.1 . . ?
C51 B56 H56 123.0 . . ?
B57 B56 H56 122.4 . . ?
B52 B56 H56 121.7 . . ?
B60 B56 H56 121.7 . . ?
B56 B57 B52 59.95(10) . . ?
B56 B57 B60 60.05(10) . . ?
B52 B57 B60 108.11(13) . . ?
B56 B57 B58 107.47(13) . . ?
B52 B57 B58 107.55(14) . . ?
B60 B57 B58 59.80(11) . . ?
B56 B57 B53 107.52(13) . . ?
B52 B57 B53 59.81(11) . . ?
B60 B57 B53 107.71(14) . . ?
B58 B57 B53 59.69(11) . . ?
B56 B57 H58 122.0 . . ?
B52 B57 H58 121.8 . . ?
B60 B57 H58 121.7 . . ?
B58 B57 H58 122.1 . . ?
B53 B57 H58 122.0 . . ?
B59 B58 B54 60.13(11) . . ?
B59 B58 B53 108.21(14) . . ?
B54 B58 B53 59.99(12) . . ?
B59 B58 B60 59.73(11) . . ?
B54 B58 B60 107.90(14) . . ?
B53 B58 B60 108.28(13) . . ?
B59 B58 B57 107.81(13) . . ?
B54 B58 B57 107.95(14) . . ?
B53 B58 B57 60.19(12) . . ?
B60 B58 B57 60.02(11) . . ?
B59 B58 H59 121.8 . . ?
B54 B58 H59 121.8 . . ?
B53 B58 H59 121.5 . . ?
B60 B58 H59 121.8 . . ?
B57 B58 H59 121.8 . . ?
C51 B59 B60 58.91(10) . . ?
C51 B59 B55 59.69(9) . . ?
B60 B59 B55 108.03(12) . . ?
C51 B59 B58 106.04(13) . . ?
B60 B59 B58 60.30(11) . . ?
B55 B59 B58 107.59(14) . . ?
C51 B59 B54 106.15(13) . . ?
B60 B59 B54 108.30(14) . . ?
B55 B59 B54 59.44(11) . . ?
B58 B59 B54 60.07(12) . . ?
C51 B59 H54 123.4 . . ?
B60 B59 H54 121.4 . . ?
B55 B59 H54 121.8 . . ?
B58 B59 H54 122.1 . . ?
B54 B59 H54 122.1 . . ?
C51 B60 B59 58.77(10) . . ?
C51 B60 B56 59.42(9) . . ?
B59 B60 B56 107.49(13) . . ?
C51 B60 B58 105.67(13) . . ?
B59 B60 B58 59.96(11) . . ?
B56 B60 B58 107.30(13) . . ?
C51 B60 B57 106.09(12) . . ?
B59 B60 B57 108.12(14) . . ?
B56 B60 B57 59.46(10) . . ?
B58 B60 B57 60.18(11) . . ?
C51 B60 H55 123.6 . . ?
B59 B60 H55 121.8 . . ?
B56 B60 H55 122.0 . . ?
B58 B60 H55 122.3 . . ?
B57 B60 H55 122.0 . . ?

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
C18 C1 C2 C3 -2.42(17) . . . . ?
B10 C1 C2 C3 -147.55(12) . . . . ?
B6 C1 C2 C3 145.53(12) . . . . ?
B2 C1 C2 C3 106.59(13) . . . . ?
B9 C1 C2 C3 -108.45(13) . . . . ?
C18 C1 C2 B1 -148.18(12) . . . . ?
B10 C1 C2 B1 66.69(13) . . . . ?
B6 C1 C2 B1 -0.23(14) . . . . ?
B2 C1 C2 B1 -39.17(11) . . . . ?
B9 C1 C2 B1 105.80(12) . . . . ?
C18 C1 C2 B5 144.68(12) . . . . ?
B10 C1 C2 B5 -0.45(14) . . . . ?
B6 C1 C2 B5 -67.37(13) . . . . ?
B2 C1 C2 B5 -106.31(12) . . . . ?
B9 C1 C2 B5 38.65(11) . . . . ?
C18 C1 C2 B2 -109.01(13) . . . . ?
B10 C1 C2 B2 105.86(12) . . . . ?
B6 C1 C2 B2 38.94(11) . . . . ?
B9 C1 C2 B2 144.96(11) . . . . ?
C18 C1 C2 B9 106.02(13) . . . . ?
B10 C1 C2 B9 -39.10(10) . . . . ?
B6 C1 C2 B9 -106.02(12) . . . . ?
B2 C1 C2 B9 -144.96(11) . . . . ?
B1 C2 C3 C4 -141.58(14) . . . . ?
B5 C2 C3 C4 -67.66(18) . . . . ?
C1 C2 C3 C4 75.95(17) . . . . ?
B2 C2 C3 C4 145.90(13) . . . . ?
B9 C2 C3 C4 5.36(19) . . . . ?
B1 C2 C3 C8 33.7(2) . . . . ?
B5 C2 C3 C8 107.67(16) . . . . ?
C1 C2 C3 C8 -108.72(15) . . . . ?
B2 C2 C3 C8 -38.77(19) . . . . ?
B9 C2 C3 C8 -179.31(13) . . . . ?
C8 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C4 C5 174.40(13) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C4 C5 C6 C9 -178.35(13) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C9 C6 C7 C8 178.99(15) . . . . ?
C6 C7 C8 C3 -0.9(3) . . . . ?
C4 C3 C8 C7 1.6(2) . . . . ?
C2 C3 C8 C7 -173.86(15) . . . . ?
C7 C6 C9 N3 -21.5(2) . . . . ?
C5 C6 C9 N3 157.94(14) . . . . ?
C7 C6 C9 N1 156.58(14) . . . . ?
C5 C6 C9 N1 -23.9(2) . . . . ?
C17 C12 C13 C14 -0.7(2) . . . . ?
N1 C12 C13 C14 176.07(12) . . . . ?
C17 C12 C13 C24 179.57(14) . . . . ?
N1 C12 C13 C24 -3.6(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C24 C13 C14 C15 179.86(14) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C12 -0.8(2) . . . . ?
C15 C16 C17 C27 -179.63(14) . . . . ?
C13 C12 C17 C16 1.1(2) . . . . ?
N1 C12 C17 C16 -175.71(12) . . . . ?
C13 C12 C17 C27 179.84(14) . . . . ?
N1 C12 C17 C27 3.1(2) . . . . ?
B10 C1 C18 C23 -131.92(14) . . . . ?
B6 C1 C18 C23 -57.32(19) . . . . ?
C2 C1 C18 C23 86.71(16) . . . . ?
B2 C1 C18 C23 16.41(19) . . . . ?
B9 C1 C18 C23 156.17(13) . . . . ?
B10 C1 C18 C19 43.37(18) . . . . ?
B6 C1 C18 C19 117.97(15) . . . . ?
C2 C1 C18 C19 -98.00(15) . . . . ?
B2 C1 C18 C19 -168.30(13) . . . . ?
B9 C1 C18 C19 -28.54(18) . . . . ?
C23 C18 C19 C20 -0.8(2) . . . . ?
C1 C18 C19 C20 -176.15(14) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C19 C18 C23 C22 0.6(2) . . . . ?
C1 C18 C23 C22 175.89(15) . . . . ?
C14 C13 C24 C25 76.4(2) . . . . ?
C12 C13 C24 C25 -103.94(18) . . . . ?
C14 C13 C24 C26 -48.1(2) . . . . ?
C12 C13 C24 C26 131.55(16) . . . . ?
C16 C17 C27 C28 -52.96(19) . . . . ?
C12 C17 C27 C28 128.29(16) . . . . ?
C16 C17 C27 C29 70.18(19) . . . . ?
C12 C17 C27 C29 -108.57(17) . . . . ?
N3 C9 N1 N2 0.46(15) . . . . ?
C6 C9 N1 N2 -177.90(12) . . . . ?
N3 C9 N1 C12 170.57(12) . . . . ?
C6 C9 N1 C12 -7.8(2) . . . . ?
C17 C12 N1 C9 108.35(16) . . . . ?
C13 C12 N1 C9 -68.61(18) . . . . ?
C17 C12 N1 N2 -82.50(16) . . . . ?
C13 C12 N1 N2 100.54(15) . . . . ?
N3 C10 N2 N1 0.64(16) . . . . ?
C11 C10 N2 N1 -179.42(13) . . . . ?
C9 N1 N2 C10 -0.65(14) . . . . ?
C12 N1 N2 C10 -171.68(12) . . . . ?
N1 C9 N3 C10 -0.06(15) . . . . ?
C6 C9 N3 C10 178.31(13) . . . . ?
N2 C10 N3 C9 -0.38(16) . . . . ?
C11 C10 N3 C9 179.68(14) . . . . ?
C3 C2 B1 B3 -146.22(12) . . . . ?
B5 C2 B1 B3 102.36(13) . . . . ?
C1 C2 B1 B3 -0.44(15) . . . . ?
B2 C2 B1 B3 -38.68(11) . . . . ?
B9 C2 B1 B3 65.03(14) . . . . ?
C3 C2 B1 B4 150.58(12) . . . . ?
B5 C2 B1 B4 39.17(11) . . . . ?
C1 C2 B1 B4 -63.64(14) . . . . ?
B2 C2 B1 B4 -101.87(13) . . . . ?
B9 C2 B1 B4 1.83(15) . . . . ?
C3 C2 B1 B5 111.42(14) . . . . ?
C1 C2 B1 B5 -102.80(11) . . . . ?
B2 C2 B1 B5 -141.04(12) . . . . ?
B9 C2 B1 B5 -37.33(11) . . . . ?
C3 C2 B1 B2 -107.55(13) . . . . ?
B5 C2 B1 B2 141.04(12) . . . . ?
C1 C2 B1 B2 38.23(10) . . . . ?
B9 C2 B1 B2 103.70(12) . . . . ?
C3 C2 B2 C1 -110.61(13) . . . . ?
B1 C2 B2 C1 138.09(11) . . . . ?
B5 C2 B2 C1 100.61(12) . . . . ?
B9 C2 B2 C1 32.57(10) . . . . ?
C3 C2 B2 B3 150.04(12) . . . . ?
B1 C2 B2 B3 38.75(11) . . . . ?
B5 C2 B2 B3 1.26(15) . . . . ?
C1 C2 B2 B3 -99.35(12) . . . . ?
B9 C2 B2 B3 -66.78(14) . . . . ?
C3 C2 B2 B6 -147.18(12) . . . . ?
B1 C2 B2 B6 101.52(12) . . . . ?
B5 C2 B2 B6 64.04(14) . . . . ?
C1 C2 B2 B6 -36.57(10) . . . . ?
B9 C2 B2 B6 -4.00(15) . . . . ?
C3 C2 B2 B1 111.29(13) . . . . ?
B5 C2 B2 B1 -37.49(11) . . . . ?
C1 C2 B2 B1 -138.09(11) . . . . ?
B9 C2 B2 B1 -105.53(12) . . . . ?
C18 C1 B2 C2 109.62(13) . . . . ?
B10 C1 B2 C2 -99.88(11) . . . . ?
B6 C1 B2 C2 -137.94(11) . . . . ?
B9 C1 B2 C2 -32.29(10) . . . . ?
C18 C1 B2 B3 -151.31(12) . . . . ?
B10 C1 B2 B3 -0.82(15) . . . . ?
B6 C1 B2 B3 -38.88(11) . . . . ?
C2 C1 B2 B3 99.07(12) . . . . ?
B9 C1 B2 B3 66.78(13) . . . . ?
C18 C1 B2 B6 -112.44(13) . . . . ?
B10 C1 B2 B6 38.06(11) . . . . ?
C2 C1 B2 B6 137.94(11) . . . . ?
B9 C1 B2 B6 105.65(12) . . . . ?
C18 C1 B2 B1 146.00(12) . . . . ?
B10 C1 B2 B1 -63.50(14) . . . . ?
B6 C1 B2 B1 -101.56(12) . . . . ?
C2 C1 B2 B1 36.38(10) . . . . ?
B9 C1 B2 B1 4.10(14) . . . . ?
B3 B1 B2 C2 135.85(12) . . . . ?
B4 B1 B2 C2 97.76(13) . . . . ?
B5 B1 B2 C2 34.38(10) . . . . ?
C2 B1 B2 C1 -36.97(10) . . . . ?
B3 B1 B2 C1 98.88(12) . . . . ?
B4 B1 B2 C1 60.79(14) . . . . ?
B5 B1 B2 C1 -2.59(14) . . . . ?
C2 B1 B2 B3 -135.85(12) . . . . ?
B4 B1 B2 B3 -38.09(12) . . . . ?
B5 B1 B2 B3 -101.47(13) . . . . ?
C2 B1 B2 B6 -98.54(11) . . . . ?
B3 B1 B2 B6 37.31(11) . . . . ?
B4 B1 B2 B6 -0.78(15) . . . . ?
B5 B1 B2 B6 -64.16(14) . . . . ?
C2 B2 B3 B1 -38.00(11) . . . . ?
C1 B2 B3 B1 -100.23(12) . . . . ?
B6 B2 B3 B1 -138.37(12) . . . . ?
C2 B2 B3 B6 100.37(12) . . . . ?
C1 B2 B3 B6 38.13(10) . . . . ?
B1 B2 B3 B6 138.37(12) . . . . ?
C2 B2 B3 B7 62.38(14) . . . . ?
C1 B2 B3 B7 0.14(15) . . . . ?
B6 B2 B3 B7 -37.99(11) . . . . ?
B1 B2 B3 B7 100.38(13) . . . . ?
C2 B2 B3 B4 -0.34(15) . . . . ?
C1 B2 B3 B4 -62.57(14) . . . . ?
B6 B2 B3 B4 -100.71(13) . . . . ?
B1 B2 B3 B4 37.66(12) . . . . ?
C2 B1 B3 B2 38.38(11) . . . . ?
B4 B1 B3 B2 137.64(13) . . . . ?
B5 B1 B3 B2 100.14(12) . . . . ?
C2 B1 B3 B6 0.93(16) . . . . ?
B4 B1 B3 B6 100.19(14) . . . . ?
B5 B1 B3 B6 62.69(15) . . . . ?
B2 B1 B3 B6 -37.45(11) . . . . ?
C2 B1 B3 B7 -62.59(14) . . . . ?
B4 B1 B3 B7 36.67(12) . . . . ?
B5 B1 B3 B7 -0.83(16) . . . . ?
B2 B1 B3 B7 -100.97(13) . . . . ?
C2 B1 B3 B4 -99.26(13) . . . . ?
B5 B1 B3 B4 -37.50(12) . . . . ?
B2 B1 B3 B4 -137.64(13) . . . . ?
C2 B1 B4 B7 62.46(15) . . . . ?
B3 B1 B4 B7 -37.16(12) . . . . ?
B5 B1 B4 B7 101.04(13) . . . . ?
B2 B1 B4 B7 0.53(16) . . . . ?
C2 B1 B4 B5 -38.58(11) . . . . ?
B3 B1 B4 B5 -138.20(13) . . . . ?
B2 B1 B4 B5 -100.51(12) . . . . ?
C2 B1 B4 B8 -1.17(16) . . . . ?
B3 B1 B4 B8 -100.79(13) . . . . ?
B5 B1 B4 B8 37.41(11) . . . . ?
B2 B1 B4 B8 -63.10(15) . . . . ?
C2 B1 B4 B3 99.62(12) . . . . ?
B5 B1 B4 B3 138.20(13) . . . . ?
B2 B1 B4 B3 37.69(11) . . . . ?
B2 B3 B4 B7 100.64(13) . . . . ?
B1 B3 B4 B7 138.57(13) . . . . ?
B6 B3 B4 B7 37.08(11) . . . . ?
B2 B3 B4 B1 -37.93(11) . . . . ?
B6 B3 B4 B1 -101.49(12) . . . . ?
B7 B3 B4 B1 -138.57(13) . . . . ?
B2 B3 B4 B5 -0.62(16) . . . . ?
B1 B3 B4 B5 37.31(11) . . . . ?
B6 B3 B4 B5 -64.19(15) . . . . ?
B7 B3 B4 B5 -101.26(13) . . . . ?
B2 B3 B4 B8 62.58(15) . . . . ?
B1 B3 B4 B8 100.51(13) . . . . ?
B6 B3 B4 B8 -0.98(15) . . . . ?
B7 B3 B4 B8 -38.06(11) . . . . ?
C3 C2 B5 B9 108.92(13) . . . . ?
B1 C2 B5 B9 -140.89(12) . . . . ?
C1 C2 B5 B9 -37.90(10) . . . . ?
B2 C2 B5 B9 -103.41(12) . . . . ?
C3 C2 B5 B1 -110.19(14) . . . . ?
C1 C2 B5 B1 102.99(11) . . . . ?
B2 C2 B5 B1 37.48(11) . . . . ?
B9 C2 B5 B1 140.89(12) . . . . ?
C3 C2 B5 B4 -149.31(12) . . . . ?
B1 C2 B5 B4 -39.12(11) . . . . ?
C1 C2 B5 B4 63.87(13) . . . . ?
B2 C2 B5 B4 -1.64(15) . . . . ?
B9 C2 B5 B4 101.77(12) . . . . ?
C3 C2 B5 B8 147.80(12) . . . . ?
B1 C2 B5 B8 -102.01(13) . . . . ?
C1 C2 B5 B8 0.98(14) . . . . ?
B2 C2 B5 B8 -64.52(14) . . . . ?
B9 C2 B5 B8 38.88(11) . . . . ?
B3 B1 B5 C2 -97.63(12) . . . . ?
B4 B1 B5 C2 -135.38(12) . . . . ?
B2 B1 B5 C2 -34.49(10) . . . . ?
C2 B1 B5 B9 34.75(10) . . . . ?
B3 B1 B5 B9 -62.88(14) . . . . ?
B4 B1 B5 B9 -100.63(13) . . . . ?
B2 B1 B5 B9 0.26(15) . . . . ?
C2 B1 B5 B4 135.38(12) . . . . ?
B3 B1 B5 B4 37.75(12) . . . . ?
B2 B1 B5 B4 100.89(13) . . . . ?
C2 B1 B5 B8 97.65(12) . . . . ?
B3 B1 B5 B8 0.02(16) . . . . ?
B4 B1 B5 B8 -37.73(12) . . . . ?
B2 B1 B5 B8 63.16(14) . . . . ?
B7 B4 B5 C2 -62.31(15) . . . . ?
B1 B4 B5 C2 38.49(11) . . . . ?
B8 B4 B5 C2 -99.51(12) . . . . ?
B3 B4 B5 C2 1.33(16) . . . . ?
B7 B4 B5 B9 -0.12(16) . . . . ?
B1 B4 B5 B9 100.68(12) . . . . ?
B8 B4 B5 B9 -37.32(11) . . . . ?
B3 B4 B5 B9 63.52(15) . . . . ?
B7 B4 B5 B1 -100.80(13) . . . . ?
B8 B4 B5 B1 -138.00(13) . . . . ?
B3 B4 B5 B1 -37.17(12) . . . . ?
B7 B4 B5 B8 37.20(12) . . . . ?
B1 B4 B5 B8 138.00(13) . . . . ?
B3 B4 B5 B8 100.83(13) . . . . ?
C18 C1 B6 B3 148.15(13) . . . . ?
B10 C1 B6 B3 -101.52(13) . . . . ?
C2 C1 B6 B3 0.79(14) . . . . ?
B2 C1 B6 B3 38.74(11) . . . . ?
B9 C1 B6 B3 -64.10(14) . . . . ?
C18 C1 B6 B10 -110.33(14) . . . . ?
C2 C1 B6 B10 102.31(11) . . . . ?
B2 C1 B6 B10 140.26(12) . . . . ?
B9 C1 B6 B10 37.42(11) . . . . ?
C18 C1 B6 B2 109.41(14) . . . . ?
B10 C1 B6 B2 -140.26(12) . . . . ?
C2 C1 B6 B2 -37.95(10) . . . . ?
B9 C1 B6 B2 -102.84(12) . . . . ?
C18 C1 B6 B7 -149.04(12) . . . . ?
B10 C1 B6 B7 -38.70(11) . . . . ?
C2 C1 B6 B7 63.61(13) . . . . ?
B2 C1 B6 B7 101.56(12) . . . . ?
B9 C1 B6 B7 -1.28(15) . . . . ?
B2 B3 B6 C1 -38.56(10) . . . . ?
B1 B3 B6 C1 -1.06(16) . . . . ?
B7 B3 B6 C1 98.91(12) . . . . ?
B4 B3 B6 C1 62.13(14) . . . . ?
B2 B3 B6 B10 -99.85(12) . . . . ?
B1 B3 B6 B10 -62.35(15) . . . . ?
B7 B3 B6 B10 37.62(11) . . . . ?
B4 B3 B6 B10 0.84(15) . . . . ?
B1 B3 B6 B2 37.50(11) . . . . ?
B7 B3 B6 B2 137.47(12) . . . . ?
B4 B3 B6 B2 100.69(13) . . . . ?
B2 B3 B6 B7 -137.47(12) . . . . ?
B1 B3 B6 B7 -99.97(13) . . . . ?
B4 B3 B6 B7 -36.78(11) . . . . ?
C2 B2 B6 C1 37.10(10) . . . . ?
B3 B2 B6 C1 135.80(12) . . . . ?
B1 B2 B6 C1 98.54(12) . . . . ?
C2 B2 B6 B3 -98.71(12) . . . . ?
C1 B2 B6 B3 -135.80(12) . . . . ?
B1 B2 B6 B3 -37.26(11) . . . . ?
C2 B2 B6 B10 2.35(15) . . . . ?
C1 B2 B6 B10 -34.75(10) . . . . ?
B3 B2 B6 B10 101.05(13) . . . . ?
B1 B2 B6 B10 63.79(14) . . . . ?
C2 B2 B6 B7 -60.72(14) . . . . ?
C1 B2 B6 B7 -97.82(12) . . . . ?
B3 B2 B6 B7 37.99(11) . . . . ?
B1 B2 B6 B7 0.73(15) . . . . ?
B1 B4 B7 B10 -63.44(15) . . . . ?
B5 B4 B7 B10 0.07(16) . . . . ?
B8 B4 B7 B10 37.11(11) . . . . ?
B3 B4 B7 B10 -100.37(13) . . . . ?
B1 B4 B7 B6 -0.08(16) . . . . ?
B5 B4 B7 B6 63.42(15) . . . . ?
B8 B4 B7 B6 100.46(13) . . . . ?
B3 B4 B7 B6 -37.02(11) . . . . ?
B1 B4 B7 B8 -100.54(13) . . . . ?
B5 B4 B7 B8 -37.04(11) . . . . ?
B3 B4 B7 B8 -137.48(12) . . . . ?
B1 B4 B7 B3 36.94(12) . . . . ?
B5 B4 B7 B3 100.44(13) . . . . ?
B8 B4 B7 B3 137.48(12) . . . . ?
C1 B6 B7 B4 -62.47(15) . . . . ?
B3 B6 B7 B4 37.34(12) . . . . ?
B10 B6 B7 B4 -100.48(13) . . . . ?
B2 B6 B7 B4 -0.40(15) . . . . ?
C1 B6 B7 B10 38.00(10) . . . . ?
B3 B6 B7 B10 137.82(12) . . . . ?
B2 B6 B7 B10 100.08(12) . . . . ?
C1 B6 B7 B8 1.22(15) . . . . ?
B3 B6 B7 B8 101.03(13) . . . . ?
B10 B6 B7 B8 -36.78(11) . . . . ?
B2 B6 B7 B8 63.30(14) . . . . ?
C1 B6 B7 B3 -99.81(12) . . . . ?
B10 B6 B7 B3 -137.82(12) . . . . ?
B2 B6 B7 B3 -37.74(11) . . . . ?
B2 B3 B7 B4 -100.46(13) . . . . ?
B1 B3 B7 B4 -36.81(12) . . . . ?
B6 B3 B7 B4 -138.51(12) . . . . ?
B2 B3 B7 B10 0.53(16) . . . . ?
B1 B3 B7 B10 64.18(15) . . . . ?
B6 B3 B7 B10 -37.53(11) . . . . ?
B4 B3 B7 B10 100.99(13) . . . . ?
B2 B3 B7 B6 38.05(11) . . . . ?
B1 B3 B7 B6 101.70(12) . . . . ?
B4 B3 B7 B6 138.51(12) . . . . ?
B2 B3 B7 B8 -62.33(15) . . . . ?
B1 B3 B7 B8 1.32(16) . . . . ?
B6 B3 B7 B8 -100.39(13) . . . . ?
B4 B3 B7 B8 38.13(12) . . . . ?
C2 B5 B8 B9 -38.81(10) . . . . ?
B1 B5 B8 B9 -100.37(12) . . . . ?
B4 B5 B8 B9 -137.94(12) . . . . ?
C2 B5 B8 B10 -1.15(15) . . . . ?
B9 B5 B8 B10 37.67(11) . . . . ?
B1 B5 B8 B10 -62.70(15) . . . . ?
B4 B5 B8 B10 -100.27(13) . . . . ?
C2 B5 B8 B7 62.34(14) . . . . ?
B9 B5 B8 B7 101.16(13) . . . . ?
B1 B5 B8 B7 0.79(16) . . . . ?
B4 B5 B8 B7 -36.78(12) . . . . ?
C2 B5 B8 B4 99.12(12) . . . . ?
B9 B5 B8 B4 137.94(12) . . . . ?
B1 B5 B8 B4 37.57(11) . . . . ?
B4 B7 B8 B9 100.51(13) . . . . ?
B10 B7 B8 B9 -37.71(11) . . . . ?
B6 B7 B8 B9 -0.77(16) . . . . ?
B3 B7 B8 B9 62.31(15) . . . . ?
B4 B7 B8 B10 138.22(12) . . . . ?
B6 B7 B8 B10 36.95(11) . . . . ?
B3 B7 B8 B10 100.02(13) . . . . ?
B4 B7 B8 B5 36.90(11) . . . . ?
B10 B7 B8 B5 -101.32(12) . . . . ?
B6 B7 B8 B5 -64.38(15) . . . . ?
B3 B7 B8 B5 -1.30(16) . . . . ?
B10 B7 B8 B4 -138.22(12) . . . . ?
B6 B7 B8 B4 -101.28(13) . . . . ?
B3 B7 B8 B4 -38.20(12) . . . . ?
B7 B4 B8 B9 -100.92(13) . . . . ?
B1 B4 B8 B9 0.17(16) . . . . ?
B5 B4 B8 B9 37.65(11) . . . . ?
B3 B4 B8 B9 -62.87(15) . . . . ?
B7 B4 B8 B10 -37.30(11) . . . . ?
B1 B4 B8 B10 63.79(15) . . . . ?
B5 B4 B8 B10 101.27(12) . . . . ?
B3 B4 B8 B10 0.75(15) . . . . ?
B7 B4 B8 B5 -138.58(12) . . . . ?
B1 B4 B8 B5 -37.48(11) . . . . ?
B3 B4 B8 B5 -100.52(13) . . . . ?
B1 B4 B8 B7 101.09(13) . . . . ?
B5 B4 B8 B7 138.58(12) . . . . ?
B3 B4 B8 B7 38.05(11) . . . . ?
C3 C2 B9 C1 110.00(13) . . . . ?
B1 C2 B9 C1 -100.94(12) . . . . ?
B5 C2 B9 C1 -138.44(11) . . . . ?
B2 C2 B9 C1 -32.56(10) . . . . ?
C3 C2 B9 B8 -150.79(12) . . . . ?
B1 C2 B9 B8 -1.73(14) . . . . ?
B5 C2 B9 B8 -39.23(10) . . . . ?
C1 C2 B9 B8 99.21(11) . . . . ?
B2 C2 B9 B8 66.64(13) . . . . ?
C3 C2 B9 B10 146.54(12) . . . . ?
B1 C2 B9 B10 -64.40(14) . . . . ?
B5 C2 B9 B10 -101.89(12) . . . . ?
C1 C2 B9 B10 36.55(10) . . . . ?
B2 C2 B9 B10 3.98(15) . . . . ?
C3 C2 B9 B5 -111.56(13) . . . . ?
B1 C2 B9 B5 37.50(11) . . . . ?
C1 C2 B9 B5 138.44(11) . . . . ?
B2 C2 B9 B5 105.87(12) . . . . ?
C18 C1 B9 C2 -110.71(12) . . . . ?
B10 C1 B9 C2 137.66(11) . . . . ?
B6 C1 B9 C2 100.00(12) . . . . ?
B2 C1 B9 C2 32.23(10) . . . . ?
C18 C1 B9 B8 150.11(12) . . . . ?
B10 C1 B9 B8 38.48(11) . . . . ?
B6 C1 B9 B8 0.82(15) . . . . ?
C2 C1 B9 B8 -99.18(12) . . . . ?
B2 C1 B9 B8 -66.95(13) . . . . ?
C18 C1 B9 B10 111.63(13) . . . . ?
B6 C1 B9 B10 -37.66(11) . . . . ?
C2 C1 B9 B10 -137.66(11) . . . . ?
B2 C1 B9 B10 -105.43(12) . . . . ?
C18 C1 B9 B5 -146.88(12) . . . . ?
B10 C1 B9 B5 101.49(12) . . . . ?
B6 C1 B9 B5 63.83(14) . . . . ?
C2 C1 B9 B5 -36.17(10) . . . . ?
B2 C1 B9 B5 -3.94(14) . . . . ?
B10 B8 B9 C2 -99.69(11) . . . . ?
B5 B8 B9 C2 38.38(10) . . . . ?
B7 B8 B9 C2 -62.06(14) . . . . ?
B4 B8 B9 C2 0.89(14) . . . . ?
B10 B8 B9 C1 -37.62(10) . . . . ?
B5 B8 B9 C1 100.44(12) . . . . ?
B7 B8 B9 C1 0.00(15) . . . . ?
B4 B8 B9 C1 62.96(14) . . . . ?
B5 B8 B9 B10 138.07(12) . . . . ?
B7 B8 B9 B10 37.63(11) . . . . ?
B4 B8 B9 B10 100.58(13) . . . . ?
B10 B8 B9 B5 -138.07(12) . . . . ?
B7 B8 B9 B5 -100.44(13) . . . . ?
B4 B8 B9 B5 -37.49(11) . . . . ?
B1 B5 B9 C2 -34.46(10) . . . . ?
B4 B5 B9 C2 -97.78(12) . . . . ?
B8 B5 B9 C2 -135.46(12) . . . . ?
C2 B5 B9 C1 36.63(10) . . . . ?
B1 B5 B9 C1 2.16(14) . . . . ?
B4 B5 B9 C1 -61.16(14) . . . . ?
B8 B5 B9 C1 -98.84(12) . . . . ?
C2 B5 B9 B8 135.46(12) . . . . ?
B1 B5 B9 B8 101.00(13) . . . . ?
B4 B5 B9 B8 37.68(11) . . . . ?
C2 B5 B9 B10 97.91(11) . . . . ?
B1 B5 B9 B10 63.44(14) . . . . ?
B4 B5 B9 B10 0.12(15) . . . . ?
B8 B5 B9 B10 -37.56(11) . . . . ?
C18 C1 B10 B8 -145.33(12) . . . . ?
B6 C1 B10 B8 102.23(13) . . . . ?
C2 C1 B10 B8 -0.29(14) . . . . ?
B2 C1 B10 B8 64.36(14) . . . . ?
B9 C1 B10 B8 -38.52(11) . . . . ?
C18 C1 B10 B9 -106.81(13) . . . . ?
B6 C1 B10 B9 140.74(12) . . . . ?
C2 C1 B10 B9 38.23(10) . . . . ?
B2 C1 B10 B9 102.88(12) . . . . ?
C18 C1 B10 B7 151.45(12) . . . . ?
B6 C1 B10 B7 39.01(11) . . . . ?
C2 C1 B10 B7 -63.50(13) . . . . ?
B2 C1 B10 B7 1.14(15) . . . . ?
B9 C1 B10 B7 -101.74(12) . . . . ?
C18 C1 B10 B6 112.44(13) . . . . ?
C2 C1 B10 B6 -102.51(11) . . . . ?
B2 C1 B10 B6 -37.87(11) . . . . ?
B9 C1 B10 B6 -140.74(12) . . . . ?
B9 B8 B10 C1 38.53(10) . . . . ?
B5 B8 B10 C1 0.89(15) . . . . ?
B7 B8 B10 C1 -99.43(12) . . . . ?
B4 B8 B10 C1 -62.35(14) . . . . ?
B5 B8 B10 B9 -37.64(11) . . . . ?
B7 B8 B10 B9 -137.96(12) . . . . ?
B4 B8 B10 B9 -100.89(12) . . . . ?
B9 B8 B10 B7 137.96(12) . . . . ?
B5 B8 B10 B7 100.32(13) . . . . ?
B4 B8 B10 B7 37.08(11) . . . . ?
B9 B8 B10 B6 100.66(12) . . . . ?
B5 B8 B10 B6 63.01(14) . . . . ?
B7 B8 B10 B6 -37.31(11) . . . . ?
B4 B8 B10 B6 -0.23(15) . . . . ?
C2 B9 B10 C1 -37.14(10) . . . . ?
B8 B9 B10 C1 -136.24(12) . . . . ?
B5 B9 B10 C1 -98.58(12) . . . . ?
C2 B9 B10 B8 99.10(12) . . . . ?
C1 B9 B10 B8 136.24(12) . . . . ?
B5 B9 B10 B8 37.66(11) . . . . ?
C2 B9 B10 B7 61.36(14) . . . . ?
C1 B9 B10 B7 98.50(12) . . . . ?
B8 B9 B10 B7 -37.74(11) . . . . ?
B5 B9 B10 B7 -0.08(15) . . . . ?
C2 B9 B10 B6 -2.33(15) . . . . ?
C1 B9 B10 B6 34.81(10) . . . . ?
B8 B9 B10 B6 -101.44(13) . . . . ?
B5 B9 B10 B6 -63.77(14) . . . . ?
B4 B7 B10 C1 62.74(14) . . . . ?
B6 B7 B10 C1 -38.42(10) . . . . ?
B8 B7 B10 C1 100.16(12) . . . . ?
B3 B7 B10 C1 -0.99(15) . . . . ?
B4 B7 B10 B8 -37.42(12) . . . . ?
B6 B7 B10 B8 -138.58(12) . . . . ?
B3 B7 B10 B8 -101.15(13) . . . . ?
B4 B7 B10 B9 0.01(16) . . . . ?
B6 B7 B10 B9 -101.16(12) . . . . ?
B8 B7 B10 B9 37.42(11) . . . . ?
B3 B7 B10 B9 -63.73(14) . . . . ?
B4 B7 B10 B6 101.16(13) . . . . ?
B8 B7 B10 B6 138.58(12) . . . . ?
B3 B7 B10 B6 37.43(11) . . . . ?
B3 B6 B10 C1 98.04(12) . . . . ?
B2 B6 B10 C1 35.13(10) . . . . ?
B7 B6 B10 C1 135.82(12) . . . . ?
C1 B6 B10 B8 -98.42(12) . . . . ?
B3 B6 B10 B8 -0.38(15) . . . . ?
B2 B6 B10 B8 -63.29(14) . . . . ?
B7 B6 B10 B8 37.40(11) . . . . ?
C1 B6 B10 B9 -35.13(10) . . . . ?
B3 B6 B10 B9 62.91(14) . . . . ?
B2 B6 B10 B9 0.00(15) . . . . ?
B7 B6 B10 B9 100.69(13) . . . . ?
C1 B6 B10 B7 -135.82(12) . . . . ?
B3 B6 B10 B7 -37.78(11) . . . . ?
B2 B6 B10 B7 -100.69(13) . . . . ?
C68 C51 C52 C53 -1.63(18) . . . . ?
B59 C51 C52 C53 -147.06(13) . . . . ?
B60 C51 C52 C53 146.31(12) . . . . ?
B56 C51 C52 C53 107.54(14) . . . . ?
B55 C51 C52 C53 -108.31(14) . . . . ?
C68 C51 C52 B51 145.19(13) . . . . ?
B59 C51 C52 B51 -0.24(16) . . . . ?
B60 C51 C52 B51 -66.87(14) . . . . ?
B56 C51 C52 B51 -105.65(13) . . . . ?
B55 C51 C52 B51 38.50(12) . . . . ?
C68 C51 C52 B52 -147.60(13) . . . . ?
B59 C51 C52 B52 66.97(15) . . . . ?
B60 C51 C52 B52 0.34(15) . . . . ?
B56 C51 C52 B52 -38.43(12) . . . . ?
B55 C51 C52 B52 105.72(13) . . . . ?
C68 C51 C52 B56 -109.16(14) . . . . ?
B59 C51 C52 B56 105.40(13) . . . . ?
B60 C51 C52 B56 38.78(11) . . . . ?
B55 C51 C52 B56 144.15(13) . . . . ?
C68 C51 C52 B55 106.68(14) . . . . ?
B59 C51 C52 B55 -38.75(12) . . . . ?
B60 C51 C52 B55 -105.37(13) . . . . ?
B56 C51 C52 B55 -144.15(13) . . . . ?
B51 C52 C53 C54 120.80(16) . . . . ?
B52 C52 C53 C54 45.4(2) . . . . ?
C51 C52 C53 C54 -96.42(16) . . . . ?
B56 C52 C53 C54 -27.27(19) . . . . ?
B55 C52 C53 C54 -165.97(13) . . . . ?
B51 C52 C53 C58 -57.2(2) . . . . ?
B52 C52 C53 C58 -132.52(16) . . . . ?
C51 C52 C53 C58 85.62(17) . . . . ?
B56 C52 C53 C58 154.77(14) . . . . ?
B55 C52 C53 C58 16.1(2) . . . . ?
C58 C53 C54 C55 -1.9(2) . . . . ?
C52 C53 C54 C55 -179.90(14) . . . . ?
C53 C54 C55 C56 0.6(2) . . . . ?
C54 C55 C56 C57 1.1(2) . . . . ?
C54 C55 C56 C59 179.00(14) . . . . ?
C55 C56 C57 C58 -1.5(3) . . . . ?
C59 C56 C57 C58 -179.58(16) . . . . ?
C56 C57 C58 C53 0.3(3) . . . . ?
C54 C53 C58 C57 1.4(3) . . . . ?
C52 C53 C58 C57 179.46(16) . . . . ?
C55 C56 C59 N6 -166.02(15) . . . . ?
C57 C56 C59 N6 11.9(2) . . . . ?
C55 C56 C59 N4 15.4(2) . . . . ?
C57 C56 C59 N4 -166.69(15) . . . . ?
C67 C62 C63 C64 -1.1(2) . . . . ?
N4 C62 C63 C64 176.88(13) . . . . ?
C67 C62 C63 C74 -178.69(14) . . . . ?
N4 C62 C63 C74 -0.7(2) . . . . ?
C62 C63 C64 C65 0.1(2) . . . . ?
C74 C63 C64 C65 177.65(15) . . . . ?
C63 C64 C65 C66 0.7(2) . . . . ?
C64 C65 C66 C67 -0.6(3) . . . . ?
C63 C62 C67 C66 1.2(2) . . . . ?
N4 C62 C67 C66 -176.77(13) . . . . ?
C63 C62 C67 C77 -179.48(14) . . . . ?
N4 C62 C67 C77 2.5(2) . . . . ?
C65 C66 C67 C62 -0.3(2) . . . . ?
C65 C66 C67 C77 -179.62(16) . . . . ?
B59 C51 C68 C73 -144.47(15) . . . . ?
B60 C51 C68 C73 -68.0(2) . . . . ?
C52 C51 C68 C73 75.00(18) . . . . ?
B56 C51 C68 C73 6.1(2) . . . . ?
B55 C51 C68 C73 143.11(15) . . . . ?
B59 C51 C68 C69 36.2(2) . . . . ?
B60 C51 C68 C69 112.7(2) . . . . ?
C52 C51 C68 C69 -104.30(19) . . . . ?
B56 C51 C68 C69 -173.20(17) . . . . ?
B55 C51 C68 C69 -36.2(2) . . . . ?
C73 C68 C69 C70 -1.2(3) . . . . ?
C51 C68 C69 C70 178.2(2) . . . . ?
C68 C69 C70 C71 -0.3(4) . . . . ?
C69 C70 C71 C72 1.6(4) . . . . ?
C70 C71 C72 C73 -1.4(3) . . . . ?
C69 C68 C73 C72 1.4(3) . . . . ?
C51 C68 C73 C72 -177.96(15) . . . . ?
C71 C72 C73 C68 -0.1(3) . . . . ?
C64 C63 C74 C75 -89.34(19) . . . . ?
C62 C63 C74 C75 88.11(18) . . . . ?
C64 C63 C74 C76 34.8(2) . . . . ?
C62 C63 C74 C76 -147.79(16) . . . . ?
C62 C67 C77 C78 133.35(19) . . . . ?
C66 C67 C77 C78 -47.4(2) . . . . ?
C62 C67 C77 C79 -102.98(19) . . . . ?
C66 C67 C77 C79 76.3(2) . . . . ?
N6 C59 N4 N5 0.12(16) . . . . ?
C56 C59 N4 N5 178.85(13) . . . . ?
N6 C59 N4 C62 -176.72(14) . . . . ?
C56 C59 N4 C62 2.0(2) . . . . ?
C67 C62 N4 C59 -99.08(19) . . . . ?
C63 C62 N4 C59 82.82(19) . . . . ?
C67 C62 N4 N5 84.29(16) . . . . ?
C63 C62 N4 N5 -93.80(16) . . . . ?
N6 C60 N5 N4 -0.20(17) . . . . ?
C61 C60 N5 N4 -178.20(14) . . . . ?
C59 N4 N5 C60 0.05(15) . . . . ?
C62 N4 N5 C60 177.40(12) . . . . ?
N4 C59 N6 C60 -0.23(16) . . . . ?
C56 C59 N6 C60 -179.01(13) . . . . ?
N5 C60 N6 C59 0.28(17) . . . . ?
C61 C60 N6 C59 178.24(14) . . . . ?
C53 C52 B51 B55 107.89(15) . . . . ?
B52 C52 B51 B55 -140.23(13) . . . . ?
C51 C52 B51 B55 -37.64(12) . . . . ?
B56 C52 B51 B55 -102.63(13) . . . . ?
C53 C52 B51 B52 -111.88(15) . . . . ?
C51 C52 B51 B52 102.59(12) . . . . ?
B56 C52 B51 B52 37.60(12) . . . . ?
B55 C52 B51 B52 140.23(13) . . . . ?
C53 C52 B51 B54 146.59(14) . . . . ?
B52 C52 B51 B54 -101.53(14) . . . . ?
C51 C52 B51 B54 1.05(16) . . . . ?
B56 C52 B51 B54 -63.93(16) . . . . ?
B55 C52 B51 B54 38.70(12) . . . . ?
C53 C52 B51 B53 -150.79(13) . . . . ?
B52 C52 B51 B53 -38.92(12) . . . . ?
C51 C52 B51 B53 63.67(15) . . . . ?
B56 C52 B51 B53 -1.32(17) . . . . ?
B55 C52 B51 B53 101.31(14) . . . . ?
C53 C52 B52 B56 -107.21(14) . . . . ?
B51 C52 B52 B56 140.53(13) . . . . ?
C51 C52 B52 B56 37.55(11) . . . . ?
B55 C52 B52 B56 102.62(13) . . . . ?
C53 C52 B52 B51 112.27(15) . . . . ?
C51 C52 B52 B51 -102.98(12) . . . . ?
B56 C52 B52 B51 -140.53(13) . . . . ?
B55 C52 B52 B51 -37.90(12) . . . . ?
C53 C52 B52 B53 151.24(14) . . . . ?
B51 C52 B52 B53 38.98(13) . . . . ?
C51 C52 B52 B53 -64.00(15) . . . . ?
B56 C52 B52 B53 -101.55(14) . . . . ?
B55 C52 B52 B53 1.07(17) . . . . ?
C53 C52 B52 B57 -145.75(13) . . . . ?
B51 C52 B52 B57 101.98(14) . . . . ?
C51 C52 B52 B57 -0.99(16) . . . . ?
B56 C52 B52 B57 -38.54(12) . . . . ?
B55 C52 B52 B57 64.08(15) . . . . ?
B55 B51 B52 C52 35.36(12) . . . . ?
B54 B51 B52 C52 98.15(13) . . . . ?
B53 B51 B52 C52 135.71(13) . . . . ?
C52 B51 B52 B56 -35.13(11) . . . . ?
B55 B51 B52 B56 0.23(17) . . . . ?
B54 B51 B52 B56 63.02(16) . . . . ?
B53 B51 B52 B56 100.58(14) . . . . ?
C52 B51 B52 B53 -135.71(13) . . . . ?
B55 B51 B52 B53 -100.35(15) . . . . ?
B54 B51 B52 B53 -37.56(13) . . . . ?
C52 B51 B52 B57 -98.17(13) . . . . ?
B55 B51 B52 B57 -62.81(16) . . . . ?
B54 B51 B52 B57 -0.02(17) . . . . ?
B53 B51 B52 B57 37.54(13) . . . . ?
C52 B52 B53 B54 -0.81(18) . . . . ?
B56 B52 B53 B54 -63.25(17) . . . . ?
B51 B52 B53 B54 37.44(13) . . . . ?
B57 B52 B53 B54 -100.84(15) . . . . ?
C52 B52 B53 B58 62.54(17) . . . . ?
B56 B52 B53 B58 0.10(18) . . . . ?
B51 B52 B53 B58 100.79(15) . . . . ?
B57 B52 B53 B58 -37.50(13) . . . . ?
C52 B52 B53 B51 -38.25(12) . . . . ?
B56 B52 B53 B51 -100.69(13) . . . . ?
B57 B52 B53 B51 -138.29(14) . . . . ?
C52 B52 B53 B57 100.03(13) . . . . ?
B56 B52 B53 B57 37.60(12) . . . . ?
B51 B52 B53 B57 138.29(14) . . . . ?
C52 B51 B53 B54 -99.65(14) . . . . ?
B55 B51 B53 B54 -37.26(12) . . . . ?
B52 B51 B53 B54 -137.94(14) . . . . ?
C52 B51 B53 B52 38.29(12) . . . . ?
B55 B51 B53 B52 100.68(13) . . . . ?
B54 B51 B53 B52 137.94(14) . . . . ?
C52 B51 B53 B58 -62.42(16) . . . . ?
B55 B51 B53 B58 -0.03(18) . . . . ?
B52 B51 B53 B58 -100.71(15) . . . . ?
B54 B51 B53 B58 37.23(13) . . . . ?
C52 B51 B53 B57 1.10(18) . . . . ?
B55 B51 B53 B57 63.49(17) . . . . ?
B52 B51 B53 B57 -37.19(13) . . . . ?
B54 B51 B53 B57 100.75(15) . . . . ?
C52 B51 B54 B55 -38.73(12) . . . . ?
B52 B51 B54 B55 -100.33(13) . . . . ?
B53 B51 B54 B55 -137.90(14) . . . . ?
C52 B51 B54 B53 99.17(14) . . . . ?
B55 B51 B54 B53 137.90(14) . . . . ?
B52 B51 B54 B53 37.57(13) . . . . ?
C52 B51 B54 B58 61.88(17) . . . . ?
B55 B51 B54 B58 100.61(14) . . . . ?
B52 B51 B54 B58 0.28(18) . . . . ?
B53 B51 B54 B58 -37.29(13) . . . . ?
C52 B51 B54 B59 -1.45(18) . . . . ?
B55 B51 B54 B59 37.27(13) . . . . ?
B52 B51 B54 B59 -63.05(17) . . . . ?
B53 B51 B54 B59 -100.62(15) . . . . ?
B52 B53 B54 B55 0.30(19) . . . . ?
B58 B53 B54 B55 -100.63(14) . . . . ?
B51 B53 B54 B55 37.73(13) . . . . ?
B57 B53 B54 B55 -62.91(17) . . . . ?
B52 B53 B54 B51 -37.43(13) . . . . ?
B58 B53 B54 B51 -138.36(14) . . . . ?
B57 B53 B54 B51 -100.64(14) . . . . ?
B52 B53 B54 B58 100.92(15) . . . . ?
B51 B53 B54 B58 138.36(14) . . . . ?
B57 B53 B54 B58 37.72(13) . . . . ?
B52 B53 B54 B59 63.83(17) . . . . ?
B58 B53 B54 B59 -37.09(13) . . . . ?
B51 B53 B54 B59 101.27(14) . . . . ?
B57 B53 B54 B59 0.63(18) . . . . ?
C53 C52 B55 C51 108.35(13) . . . . ?
B51 C52 B55 C51 -138.61(13) . . . . ?
B52 C52 B55 C51 -100.49(13) . . . . ?
B56 C52 B55 C51 -32.94(11) . . . . ?
C53 C52 B55 B54 -152.06(13) . . . . ?
B51 C52 B55 B54 -39.01(12) . . . . ?
B52 C52 B55 B54 -0.89(16) . . . . ?
C51 C52 B55 B54 99.59(13) . . . . ?
B56 C52 B55 B54 66.65(15) . . . . ?
C53 C52 B55 B59 144.74(13) . . . . ?
B51 C52 B55 B59 -102.21(14) . . . . ?
B52 C52 B55 B59 -64.09(15) . . . . ?
C51 C52 B55 B59 36.40(11) . . . . ?
B56 C52 B55 B59 3.45(16) . . . . ?
C53 C52 B55 B51 -113.04(14) . . . . ?
B52 C52 B55 B51 38.12(13) . . . . ?
C51 C52 B55 B51 138.61(13) . . . . ?
B56 C52 B55 B51 105.66(13) . . . . ?
C68 C51 B55 C52 -107.31(14) . . . . ?
B59 C51 B55 C52 138.05(13) . . . . ?
B60 C51 B55 C52 100.41(12) . . . . ?
B56 C51 B55 C52 32.89(11) . . . . ?
C68 C51 B55 B54 153.58(13) . . . . ?
B59 C51 B55 B54 38.94(12) . . . . ?
B60 C51 B55 B54 1.30(16) . . . . ?
C52 C51 B55 B54 -99.11(13) . . . . ?
B56 C51 B55 B54 -66.22(15) . . . . ?
C68 C51 B55 B59 114.65(14) . . . . ?
B60 C51 B55 B59 -37.64(13) . . . . ?
C52 C51 B55 B59 -138.05(13) . . . . ?
B56 C51 B55 B59 -105.16(14) . . . . ?
C68 C51 B55 B51 -143.27(13) . . . . ?
B59 C51 B55 B51 102.08(14) . . . . ?
B60 C51 B55 B51 64.44(15) . . . . ?
C52 C51 B55 B51 -35.97(11) . . . . ?
B56 C51 B55 B51 -3.08(16) . . . . ?
B51 B54 B55 C52 38.04(11) . . . . ?
B53 B54 B55 C52 0.33(17) . . . . ?
B58 B54 B55 C52 -63.11(16) . . . . ?
B59 B54 B55 C52 -100.41(13) . . . . ?
B51 B54 B55 C51 100.53(13) . . . . ?
B53 B54 B55 C51 62.82(16) . . . . ?
B58 B54 B55 C51 -0.62(17) . . . . ?
B59 B54 B55 C51 -37.93(11) . . . . ?
B51 B54 B55 B59 138.45(14) . . . . ?
B53 B54 B55 B59 100.75(15) . . . . ?
B58 B54 B55 B59 37.30(13) . . . . ?
B53 B54 B55 B51 -37.71(13) . . . . ?
B58 B54 B55 B51 -101.15(15) . . . . ?
B59 B54 B55 B51 -138.45(14) . . . . ?
B52 B51 B55 C52 -35.00(11) . . . . ?
B54 B51 B55 C52 -135.75(13) . . . . ?
B53 B51 B55 C52 -98.27(14) . . . . ?
C52 B51 B55 C51 36.68(11) . . . . ?
B52 B51 B55 C51 1.69(17) . . . . ?
B54 B51 B55 C51 -99.07(14) . . . . ?
B53 B51 B55 C51 -61.58(16) . . . . ?
C52 B51 B55 B54 135.75(13) . . . . ?
B52 B51 B55 B54 100.76(14) . . . . ?
B53 B51 B55 B54 37.49(13) . . . . ?
C52 B51 B55 B59 98.20(13) . . . . ?
B52 B51 B55 B59 63.20(15) . . . . ?
B54 B51 B55 B59 -37.56(12) . . . . ?
B53 B51 B55 B59 -0.07(17) . . . . ?
C53 C52 B56 C51 -108.54(13) . . . . ?
B51 C52 B56 C51 100.69(13) . . . . ?
B52 C52 B56 C51 138.55(12) . . . . ?
B55 C52 B56 C51 33.00(11) . . . . ?
C53 C52 B56 B57 151.76(12) . . . . ?
B51 C52 B56 B57 0.99(16) . . . . ?
B52 C52 B56 B57 38.86(12) . . . . ?
C51 C52 B56 B57 -99.70(13) . . . . ?
B55 C52 B56 B57 -66.69(15) . . . . ?
C53 C52 B56 B52 112.90(14) . . . . ?
B51 C52 B56 B52 -37.86(12) . . . . ?
C51 C52 B56 B52 -138.55(12) . . . . ?
B55 C52 B56 B52 -105.55(13) . . . . ?
C53 C52 B56 B60 -144.93(13) . . . . ?
B51 C52 B56 B60 64.31(15) . . . . ?
B52 C52 B56 B60 102.17(14) . . . . ?
C51 C52 B56 B60 -36.39(11) . . . . ?
B55 C52 B56 B60 -3.38(16) . . . . ?
C68 C51 B56 C52 106.43(14) . . . . ?
B59 C51 B56 C52 -100.18(13) . . . . ?
B60 C51 B56 C52 -138.18(12) . . . . ?
B55 C51 B56 C52 -32.86(11) . . . . ?
C68 C51 B56 B57 -154.17(13) . . . . ?
B59 C51 B56 B57 -0.77(16) . . . . ?
B60 C51 B56 B57 -38.77(12) . . . . ?
C52 C51 B56 B57 99.41(13) . . . . ?
B55 C51 B56 B57 66.54(15) . . . . ?
C68 C51 B56 B52 142.51(13) . . . . ?
B59 C51 B56 B52 -64.09(15) . . . . ?
B60 C51 B56 B52 -102.09(13) . . . . ?
C52 C51 B56 B52 36.09(11) . . . . ?
B55 C51 B56 B52 3.23(16) . . . . ?
C68 C51 B56 B60 -115.39(15) . . . . ?
B59 C51 B56 B60 38.00(13) . . . . ?
C52 C51 B56 B60 138.18(12) . . . . ?
B55 C51 B56 B60 105.32(14) . . . . ?
B51 B52 B56 C52 34.73(11) . . . . ?
B53 B52 B56 C52 98.18(14) . . . . ?
B57 B52 B56 C52 136.09(13) . . . . ?
C52 B52 B56 C51 -36.79(11) . . . . ?
B51 B52 B56 C51 -2.06(16) . . . . ?
B53 B52 B56 C51 61.39(15) . . . . ?
B57 B52 B56 C51 99.30(13) . . . . ?
C52 B52 B56 B57 -136.09(13) . . . . ?
B51 B52 B56 B57 -101.36(14) . . . . ?
B53 B52 B56 B57 -37.91(13) . . . . ?
C52 B52 B56 B60 -98.46(13) . . . . ?
B51 B52 B56 B60 -63.73(16) . . . . ?
B53 B52 B56 B60 -0.28(17) . . . . ?
B57 B52 B56 B60 37.63(12) . . . . ?
C52 B56 B57 B52 -37.89(11) . . . . ?
C51 B56 B57 B52 -100.57(13) . . . . ?
B60 B56 B57 B52 -138.39(13) . . . . ?
C52 B56 B57 B60 100.49(13) . . . . ?
C51 B56 B57 B60 37.82(11) . . . . ?
B52 B56 B57 B60 138.39(13) . . . . ?
C52 B56 B57 B58 62.66(16) . . . . ?
C51 B56 B57 B58 -0.02(17) . . . . ?
B52 B56 B57 B58 100.56(15) . . . . ?
B60 B56 B57 B58 -37.83(13) . . . . ?
C52 B56 B57 B53 -0.24(16) . . . . ?
C51 B56 B57 B53 -62.92(16) . . . . ?
B52 B56 B57 B53 37.65(13) . . . . ?
B60 B56 B57 B53 -100.74(14) . . . . ?
C52 B52 B57 B56 38.52(11) . . . . ?
B51 B52 B57 B56 100.17(13) . . . . ?
B53 B52 B57 B56 137.63(14) . . . . ?
C52 B52 B57 B60 1.26(17) . . . . ?
B56 B52 B57 B60 -37.26(12) . . . . ?
B51 B52 B57 B60 62.91(16) . . . . ?
B53 B52 B57 B60 100.37(15) . . . . ?
C52 B52 B57 B58 -61.89(16) . . . . ?
B56 B52 B57 B58 -100.41(14) . . . . ?
B51 B52 B57 B58 -0.24(17) . . . . ?
B53 B52 B57 B58 37.22(13) . . . . ?
C52 B52 B57 B53 -99.11(14) . . . . ?
B56 B52 B57 B53 -137.63(14) . . . . ?
B51 B52 B57 B53 -37.46(13) . . . . ?
B54 B53 B57 B56 62.71(17) . . . . ?
B52 B53 B57 B56 -37.71(12) . . . . ?
B58 B53 B57 B56 100.38(15) . . . . ?
B51 B53 B57 B56 -0.53(18) . . . . ?
B54 B53 B57 B52 100.42(14) . . . . ?
B58 B53 B57 B52 138.09(14) . . . . ?
B51 B53 B57 B52 37.18(13) . . . . ?
B54 B53 B57 B60 -0.63(18) . . . . ?
B52 B53 B57 B60 -101.05(14) . . . . ?
B58 B53 B57 B60 37.04(13) . . . . ?
B51 B53 B57 B60 -63.87(17) . . . . ?
B54 B53 B57 B58 -37.67(13) . . . . ?
B52 B53 B57 B58 -138.09(14) . . . . ?
B51 B53 B57 B58 -100.91(15) . . . . ?
B55 B54 B58 B59 -37.43(12) . . . . ?
B51 B54 B58 B59 -101.07(14) . . . . ?
B53 B54 B58 B59 -138.41(14) . . . . ?
B55 B54 B58 B53 100.98(14) . . . . ?
B51 B54 B58 B53 37.34(13) . . . . ?
B59 B54 B58 B53 138.41(14) . . . . ?
B55 B54 B58 B60 -0.21(18) . . . . ?
B51 B54 B58 B60 -63.85(17) . . . . ?
B53 B54 B58 B60 -101.19(14) . . . . ?
B59 B54 B58 B60 37.22(13) . . . . ?
B55 B54 B58 B57 63.22(17) . . . . ?
B51 B54 B58 B57 -0.43(18) . . . . ?
B53 B54 B58 B57 -37.77(13) . . . . ?
B59 B54 B58 B57 100.64(15) . . . . ?
B54 B53 B58 B59 37.29(13) . . . . ?
B52 B53 B58 B59 -63.13(17) . . . . ?
B51 B53 B58 B59 0.12(18) . . . . ?
B57 B53 B58 B59 -100.52(14) . . . . ?
B52 B53 B58 B54 -100.43(15) . . . . ?
B51 B53 B58 B54 -37.17(13) . . . . ?
B57 B53 B58 B54 -137.82(14) . . . . ?
B54 B53 B58 B60 100.54(15) . . . . ?
B52 B53 B58 B60 0.12(19) . . . . ?
B51 B53 B58 B60 63.37(18) . . . . ?
B57 B53 B58 B60 -37.27(13) . . . . ?
B54 B53 B58 B57 137.82(14) . . . . ?
B52 B53 B58 B57 37.39(13) . . . . ?
B51 B53 B58 B57 100.64(15) . . . . ?
B56 B57 B58 B59 0.75(18) . . . . ?
B52 B57 B58 B59 63.93(17) . . . . ?
B60 B57 B58 B59 -37.20(13) . . . . ?
B53 B57 B58 B59 101.20(15) . . . . ?
B56 B57 B58 B54 -62.78(17) . . . . ?
B52 B57 B58 B54 0.41(18) . . . . ?
B60 B57 B58 B54 -100.72(15) . . . . ?
B53 B57 B58 B54 37.68(13) . . . . ?
B56 B57 B58 B53 -100.46(15) . . . . ?
B52 B57 B58 B53 -37.27(13) . . . . ?
B60 B57 B58 B53 -138.40(14) . . . . ?
B56 B57 B58 B60 37.94(13) . . . . ?
B52 B57 B58 B60 101.13(14) . . . . ?
B53 B57 B58 B60 138.40(14) . . . . ?
C68 C51 B59 B60 114.26(15) . . . . ?
C52 C51 B59 B60 -102.63(13) . . . . ?
B56 C51 B59 B60 -37.94(12) . . . . ?
B55 C51 B59 B60 -140.47(13) . . . . ?
C68 C51 B59 B55 -105.27(15) . . . . ?
B60 C51 B59 B55 140.47(13) . . . . ?
C52 C51 B59 B55 37.85(11) . . . . ?
B56 C51 B59 B55 102.54(13) . . . . ?
C68 C51 B59 B58 153.42(14) . . . . ?
B60 C51 B59 B58 39.16(13) . . . . ?
C52 C51 B59 B58 -63.46(15) . . . . ?
B56 C51 B59 B58 1.23(17) . . . . ?
B55 C51 B59 B58 -101.31(14) . . . . ?
C68 C51 B59 B54 -143.79(15) . . . . ?
B60 C51 B59 B54 101.96(15) . . . . ?
C52 C51 B59 B54 -0.67(16) . . . . ?
B56 C51 B59 B54 64.02(16) . . . . ?
B55 C51 B59 B54 -38.52(12) . . . . ?
C52 B55 B59 C51 -37.10(11) . . . . ?
B54 B55 B59 C51 -136.00(13) . . . . ?
B51 B55 B59 C51 -98.51(13) . . . . ?
C52 B55 B59 B60 -2.13(17) . . . . ?
C51 B55 B59 B60 34.97(12) . . . . ?
B54 B55 B59 B60 -101.03(15) . . . . ?
B51 B55 B59 B60 -63.54(16) . . . . ?
C52 B55 B59 B58 61.55(15) . . . . ?
C51 B55 B59 B58 98.65(13) . . . . ?
B54 B55 B59 B58 -37.35(13) . . . . ?
B51 B55 B59 B58 0.14(16) . . . . ?
C52 B55 B59 B54 98.90(13) . . . . ?
C51 B55 B59 B54 136.00(13) . . . . ?
B51 B55 B59 B54 37.49(12) . . . . ?
B54 B58 B59 C51 99.70(14) . . . . ?
B53 B58 B59 C51 62.46(16) . . . . ?
B60 B58 B59 C51 -38.50(12) . . . . ?
B57 B58 B59 C51 -1.18(18) . . . . ?
B54 B58 B59 B60 138.21(14) . . . . ?
B53 B58 B59 B60 100.97(15) . . . . ?
B57 B58 B59 B60 37.32(13) . . . . ?
B54 B58 B59 B55 37.07(12) . . . . ?
B53 B58 B59 B55 -0.16(17) . . . . ?
B60 B58 B59 B55 -101.13(13) . . . . ?
B57 B58 B59 B55 -63.81(17) . . . . ?
B53 B58 B59 B54 -37.24(13) . . . . ?
B60 B58 B59 B54 -138.21(14) . . . . ?
B57 B58 B59 B54 -100.88(15) . . . . ?
B55 B54 B59 C51 38.63(12) . . . . ?
B51 B54 B59 C51 1.31(18) . . . . ?
B53 B54 B59 C51 -62.32(17) . . . . ?
B58 B54 B59 C51 -99.51(14) . . . . ?
B55 B54 B59 B60 100.57(14) . . . . ?
B51 B54 B59 B60 63.25(17) . . . . ?
B53 B54 B59 B60 -0.39(18) . . . . ?
B58 B54 B59 B60 -37.57(13) . . . . ?
B51 B54 B59 B55 -37.32(13) . . . . ?
B53 B54 B59 B55 -100.96(14) . . . . ?
B58 B54 B59 B55 -138.14(13) . . . . ?
B55 B54 B59 B58 138.14(13) . . . . ?
B51 B54 B59 B58 100.82(15) . . . . ?
B53 B54 B59 B58 37.18(13) . . . . ?
C68 C51 B60 B59 -112.48(15) . . . . ?
C52 C51 B60 B59 102.21(12) . . . . ?
B56 C51 B60 B59 140.05(13) . . . . ?
B55 C51 B60 B59 37.50(12) . . . . ?
C68 C51 B60 B56 107.48(15) . . . . ?
B59 C51 B60 B56 -140.05(13) . . . . ?
C52 C51 B60 B56 -37.84(11) . . . . ?
B55 C51 B60 B56 -102.55(13) . . . . ?
C68 C51 B60 B58 -151.40(14) . . . . ?
B59 C51 B60 B58 -38.92(12) . . . . ?
C52 C51 B60 B58 63.29(14) . . . . ?
B56 C51 B60 B58 101.13(14) . . . . ?
B55 C51 B60 B58 -1.42(16) . . . . ?
C68 C51 B60 B57 145.77(14) . . . . ?
B59 C51 B60 B57 -101.75(14) . . . . ?
C52 C51 B60 B57 0.46(15) . . . . ?
B56 C51 B60 B57 38.30(12) . . . . ?
B55 C51 B60 B57 -64.25(15) . . . . ?
B55 B59 B60 C51 -35.30(12) . . . . ?
B58 B59 B60 C51 -135.67(13) . . . . ?
B54 B59 B60 C51 -98.20(14) . . . . ?
C51 B59 B60 B56 35.42(12) . . . . ?
B55 B59 B60 B56 0.13(18) . . . . ?
B58 B59 B60 B56 -100.25(14) . . . . ?
B54 B59 B60 B56 -62.78(17) . . . . ?
C51 B59 B60 B58 135.67(13) . . . . ?
B55 B59 B60 B58 100.38(15) . . . . ?
B54 B59 B60 B58 37.47(13) . . . . ?
C51 B59 B60 B57 98.20(13) . . . . ?
B55 B59 B60 B57 62.91(16) . . . . ?
B58 B59 B60 B57 -37.47(13) . . . . ?
B54 B59 B60 B57 0.00(17) . . . . ?
C52 B56 B60 C51 37.08(11) . . . . ?
B57 B56 B60 C51 136.27(13) . . . . ?
B52 B56 B60 C51 98.65(13) . . . . ?
C52 B56 B60 B59 1.93(17) . . . . ?
C51 B56 B60 B59 -35.15(12) . . . . ?
B57 B56 B60 B59 101.12(15) . . . . ?
B52 B56 B60 B59 63.51(16) . . . . ?
C52 B56 B60 B58 -61.23(16) . . . . ?
C51 B56 B60 B58 -98.31(14) . . . . ?
B57 B56 B60 B58 37.96(13) . . . . ?
B52 B56 B60 B58 0.35(17) . . . . ?
C52 B56 B60 B57 -99.19(13) . . . . ?
C51 B56 B60 B57 -136.27(13) . . . . ?
B52 B56 B60 B57 -37.61(12) . . . . ?
B59 B58 B60 C51 38.35(12) . . . . ?
B54 B58 B60 C51 0.96(17) . . . . ?
B53 B58 B60 C51 -62.50(17) . . . . ?
B57 B58 B60 C51 -99.85(13) . . . . ?
B54 B58 B60 B59 -37.39(13) . . . . ?
B53 B58 B60 B59 -100.86(15) . . . . ?
B57 B58 B60 B59 -138.21(14) . . . . ?
B59 B58 B60 B56 100.57(14) . . . . ?
B54 B58 B60 B56 63.18(17) . . . . ?
B53 B58 B60 B56 -0.29(18) . . . . ?
B57 B58 B60 B56 -37.64(12) . . . . ?
B59 B58 B60 B57 138.21(14) . . . . ?
B54 B58 B60 B57 100.81(15) . . . . ?
B53 B58 B60 B57 37.35(14) . . . . ?
B56 B57 B60 C51 -38.27(11) . . . . ?
B52 B57 B60 C51 -1.06(17) . . . . ?
B58 B57 B60 C51 99.12(14) . . . . ?
B53 B57 B60 C51 62.13(15) . . . . ?
B56 B57 B60 B59 -100.02(14) . . . . ?
B52 B57 B60 B59 -62.81(16) . . . . ?
B58 B57 B60 B59 37.38(13) . . . . ?
B53 B57 B60 B59 0.39(17) . . . . ?
B52 B57 B60 B56 37.21(12) . . . . ?
B58 B57 B60 B56 137.40(14) . . . . ?
B53 B57 B60 B56 100.41(14) . . . . ?
B56 B57 B60 B58 -137.40(14) . . . . ?
B52 B57 B60 B58 -100.18(15) . . . . ?
B53 B57 B60 B58 -36.99(13) . . . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4



