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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_m18_a19x
_database_code_depnum_ccdc_archive 'CCDC 2023745'
loop_
_audit_author_name
_audit_author_address
'Lars Fritze'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H58.68 B2 N'
_chemical_formula_weight         611.21

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                   25.774(3)
_cell_length_b                   17.2923(18)
_cell_length_c                   17.0060(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.749(3)
_cell_angle_gamma                90
_cell_volume                     7570.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1567
_cell_measurement_theta_max      17.95
_cell_measurement_theta_min      2.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             2669
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1636 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_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 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63766
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.791
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.371
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13877
_reflns_number_gt                7180
_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_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
Two of the ((2,4,6-Triisopropyl)phenyl)-substituents (RESI TIP) show a disorder at the iPr-Groups. The atomic displacement parameters of all atoms in the disordered groups were restricted with the similarity restraint SIMU (value of 0.003 has been used) and restraint RIGU (value of 0.004 has been used). The Uii displacement parameters of the same atoms and the chromiumatom was restrained using the ISOR command.

Both iPr-groups on the resprecting N-atoms show rotational disorder as well. The atomic displacement parameters of all atoms in the disordered groups were restricted with the similarity restraint SIMU (value of 0.003 has been used) and restraint RIGU (value of 0.004 has been used). The Uii displacement parameters of the same atoms and the chromiumatom was restrained using the ISOR command. C1 was fixed with EADP and EXYZ, and the distances to C2 and C3 with the SAME command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+1.6117P] 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         13877
_refine_ls_number_parameters     957
_refine_ls_number_restraints     489
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.37091(11) 0.81680(16) 0.50378(16) 0.0161(7) Uani 1 1 d . . . . .
N1_1 N 0.41978(9) 0.68690(13) 0.49212(14) 0.0196(6) Uani 1 1 d . . . . .
B1_1 B 0.37279(13) 0.7306(2) 0.47684(19) 0.0196(8) Uani 1 1 d . . . . .
C2_1 C 0.32640(11) 0.86111(18) 0.49173(18) 0.0230(7) Uani 1 1 d . . . . .
H2_1 H 0.296520 0.838274 0.466437 0.028 Uiso 1 1 calc R U . . .
B2_1 B 0.46456(13) 0.7215(2) 0.5333(2) 0.0229(9) Uani 1 1 d . . . . .
C3_1 C 0.32411(12) 0.93861(18) 0.51571(18) 0.0281(8) Uani 1 1 d . . . . .
H3_1 H 0.292733 0.966912 0.507336 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.36647(12) 0.97359(18) 0.55088(19) 0.0270(8) Uani 1 1 d . . . . .
H4_1 H 0.364500 1.026170 0.566634 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.41341(12) 0.93214(17) 0.56412(18) 0.0231(7) Uani 1 1 d . . . . .
C6_1 C 0.45778(12) 0.96623(19) 0.6008(2) 0.0330(9) Uani 1 1 d . . . . .
H6_1 H 0.457172 1.019329 0.615034 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.50193(13) 0.92354(19) 0.6162(2) 0.0369(9) Uani 1 1 d . . . . .
H7_1 H 0.531721 0.946969 0.641162 0.044 Uiso 1 1 calc R U . . .
C8_1 C 0.50297(12) 0.84584(18) 0.59519(18) 0.0268(8) Uani 1 1 d . . . . .
H8_1 H 0.533681 0.816996 0.607394 0.032 Uiso 1 1 calc R U . . .
C9_1 C 0.46114(11) 0.80849(17) 0.55715(17) 0.0188(7) Uani 1 1 d . . . . .
C10_1 C 0.41516(11) 0.85330(17) 0.54102(16) 0.0184(7) Uani 1 1 d . . . . .
C1_2 C 0.42055(13) 0.60500(19) 0.4628(2) 0.0351(7) Uani 0.799(8) 1 d D U P A 1
H1_2 H 0.384955 0.597463 0.437976 0.042 Uiso 0.799(8) 1 calc R U P A 1
C2_2 C 0.4547(3) 0.5896(4) 0.3989(5) 0.0395(14) Uani 0.799(8) 1 d D U P A 1
H2A_2 H 0.446573 0.538726 0.376110 0.059 Uiso 0.799(8) 1 calc R U P A 1
H2B_2 H 0.490940 0.590263 0.419315 0.059 Uiso 0.799(8) 1 calc R U P A 1
H2C_2 H 0.449694 0.629429 0.358258 0.059 Uiso 0.799(8) 1 calc R U P A 1
C3_2 C 0.4239(2) 0.5474(2) 0.5239(3) 0.0335(12) Uani 0.799(8) 1 d D U P A 1
H3A_2 H 0.417549 0.496123 0.500728 0.050 Uiso 0.799(8) 1 calc R U P A 1
H3B_2 H 0.397828 0.558076 0.562507 0.050 Uiso 0.799(8) 1 calc R U P A 1
H3C_2 H 0.458639 0.548607 0.549955 0.050 Uiso 0.799(8) 1 calc R U P A 1
C11_2 C 0.42055(13) 0.60500(19) 0.4628(2) 0.0351(7) Uani 0.201(8) 1 d . U P A 2
H11_2 H 0.390851 0.612543 0.423541 0.042 Uiso 0.201(8) 1 calc R U P A 2
C21_2 C 0.4667(11) 0.6021(19) 0.393(2) 0.034(2) Uani 0.201(8) 1 d . U P A 2
H21A_2 H 0.462791 0.554225 0.362741 0.052 Uiso 0.201(8) 1 calc R U P A 2
H21B_2 H 0.501358 0.603830 0.419421 0.052 Uiso 0.201(8) 1 calc R U P A 2
H21C_2 H 0.462137 0.646649 0.357965 0.052 Uiso 0.201(8) 1 calc R U P A 2
C31_2 C 0.3877(8) 0.5467(10) 0.5203(11) 0.0329(19) Uani 0.201(8) 1 d . U P A 2
H31A_2 H 0.401333 0.493931 0.516737 0.049 Uiso 0.201(8) 1 calc R U P A 2
H31B_2 H 0.350862 0.547070 0.503157 0.049 Uiso 0.201(8) 1 calc R U P A 2
H31C_2 H 0.391579 0.564614 0.574950 0.049 Uiso 0.201(8) 1 calc R U P A 2
C1_3 C 0.51755(11) 0.67935(17) 0.55977(19) 0.0225(7) Uani 1 1 d . . . . .
C2_3 C 0.56213(11) 0.68560(17) 0.51514(19) 0.0243(8) Uani 1 1 d . . . . .
C3_3 C 0.60993(12) 0.65828(18) 0.5460(2) 0.0335(9) Uani 1 1 d . . . . .
H3_3 H 0.639574 0.662982 0.515204 0.040 Uiso 1 1 calc R U . . .
C4_3 C 0.61563(12) 0.6245(2) 0.6199(2) 0.0409(10) Uani 1 1 d . . . . .
C5_3 C 0.57205(12) 0.61934(18) 0.6630(2) 0.0327(9) Uani 1 1 d . . . . .
H5_3 H 0.575187 0.596887 0.713998 0.039 Uiso 1 1 calc R U . . .
C6_3 C 0.52359(12) 0.64545(17) 0.6353(2) 0.0258(8) Uani 1 1 d . . . . .
C7_3 C 0.56011(12) 0.72597(18) 0.43516(19) 0.0265(8) Uani 1 1 d . . . . .
H7_3 H 0.522791 0.735234 0.419107 0.032 Uiso 1 1 calc R U . . .
C8_3 C 0.58413(14) 0.6772(2) 0.3706(2) 0.0436(10) Uani 1 1 d . . . . .
H8A_3 H 0.579383 0.703873 0.319886 0.065 Uiso 1 1 calc R U . . .
H8B_3 H 0.567003 0.626662 0.367364 0.065 Uiso 1 1 calc R U . . .
H8C_3 H 0.621302 0.670130 0.383360 0.065 Uiso 1 1 calc R U . . .
C9_3 C 0.58743(12) 0.80443(18) 0.4403(2) 0.0333(9) Uani 1 1 d . . . . .
H9A_3 H 0.588370 0.827039 0.387532 0.050 Uiso 1 1 calc R U . . .
H9B_3 H 0.622988 0.797525 0.462218 0.050 Uiso 1 1 calc R U . . .
H9C_3 H 0.568451 0.839002 0.474391 0.050 Uiso 1 1 calc R U . . .
C10_3 C 0.6667(3) 0.6063(5) 0.6698(6) 0.0316(14) Uani 0.530(9) 1 d . U P B 1
H10_3 H 0.665618 0.630932 0.722906 0.038 Uiso 0.530(9) 1 calc R U P B 1
C11_3 C 0.6705(5) 0.5186(7) 0.6781(6) 0.0348(19) Uani 0.530(9) 1 d . U P B 1
H11A_3 H 0.702308 0.505229 0.709075 0.052 Uiso 0.530(9) 1 calc R U P B 1
H11B_3 H 0.671485 0.495094 0.625766 0.052 Uiso 0.530(9) 1 calc R U P B 1
H11C_3 H 0.640275 0.499270 0.704770 0.052 Uiso 0.530(9) 1 calc R U P B 1
C12_3 C 0.7142(5) 0.6353(7) 0.6274(6) 0.0327(18) Uani 0.530(9) 1 d . U P B 1
H12A_3 H 0.745850 0.623170 0.659110 0.049 Uiso 0.530(9) 1 calc R U P B 1
H12B_3 H 0.711540 0.691327 0.619811 0.049 Uiso 0.530(9) 1 calc R U P B 1
H12C_3 H 0.715383 0.609763 0.576010 0.049 Uiso 0.530(9) 1 calc R U P B 1
C101_3 C 0.6694(3) 0.5841(6) 0.6310(7) 0.0322(15) Uani 0.470(9) 1 d . U P B 2
H101_3 H 0.679010 0.555312 0.582812 0.039 Uiso 0.470(9) 1 calc R U P B 2
C111_3 C 0.6666(6) 0.5295(9) 0.7053(7) 0.035(2) Uani 0.470(9) 1 d . U P B 2
H11D_3 H 0.700763 0.506369 0.717123 0.052 Uiso 0.470(9) 1 calc R U P B 2
H11E_3 H 0.641030 0.488502 0.694114 0.052 Uiso 0.470(9) 1 calc R U P B 2
H11F_3 H 0.656197 0.559851 0.750577 0.052 Uiso 0.470(9) 1 calc R U P B 2
C121_3 C 0.7080(5) 0.6472(8) 0.6535(7) 0.0333(19) Uani 0.470(9) 1 d . U P B 2
H12D_3 H 0.741510 0.623817 0.669490 0.050 Uiso 0.470(9) 1 calc R U P B 2
H12E_3 H 0.695160 0.677267 0.697397 0.050 Uiso 0.470(9) 1 calc R U P B 2
H12F_3 H 0.712339 0.681297 0.608299 0.050 Uiso 0.470(9) 1 calc R U P B 2
C13_3 C 0.47881(12) 0.64180(18) 0.69020(18) 0.0271(8) Uani 1 1 d . . . . .
H13_3 H 0.446675 0.659534 0.660188 0.033 Uiso 1 1 calc R U . . .
C14_3 C 0.48890(15) 0.6969(2) 0.7596(2) 0.0556(12) Uani 1 1 d . . . . .
H14A_3 H 0.460174 0.693540 0.795135 0.083 Uiso 1 1 calc R U . . .
H14B_3 H 0.491582 0.749990 0.739972 0.083 Uiso 1 1 calc R U . . .
H14C_3 H 0.521425 0.682539 0.788080 0.083 Uiso 1 1 calc R U . . .
C15_3 C 0.46901(13) 0.5603(2) 0.7204(2) 0.0400(10) Uani 1 1 d . . . . .
H15A_3 H 0.438732 0.560715 0.753129 0.060 Uiso 1 1 calc R U . . .
H15B_3 H 0.499553 0.542428 0.751860 0.060 Uiso 1 1 calc R U . . .
H15C_3 H 0.462467 0.525338 0.675668 0.060 Uiso 1 1 calc R U . . .
C1_4 C 0.32181(11) 0.69638(16) 0.43240(17) 0.0173(7) Uani 1 1 d . . . . .
C2_4 C 0.27950(11) 0.66817(17) 0.47354(17) 0.0191(7) Uani 1 1 d . . . . .
C3_4 C 0.23388(11) 0.64543(17) 0.43359(18) 0.0209(7) Uani 1 1 d . . . . .
H3_4 H 0.206161 0.626055 0.462742 0.025 Uiso 1 1 calc R U . . .
C4_4 C 0.22750(11) 0.65019(17) 0.35162(17) 0.0202(7) Uani 1 1 d . . . . .
C5_4 C 0.26926(11) 0.67768(17) 0.31160(18) 0.0229(7) Uani 1 1 d . . . . .
H5_4 H 0.266028 0.680825 0.255809 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.31575(11) 0.70091(17) 0.34941(17) 0.0190(7) Uani 1 1 d . . . . .
C7_4 C 0.28256(11) 0.66422(17) 0.56298(17) 0.0207(7) Uani 1 1 d . . . . .
H7_4 H 0.318317 0.680592 0.581397 0.025 Uiso 1 1 calc R U . . .
C8_4 C 0.27403(14) 0.58206(19) 0.5931(2) 0.0386(9) Uani 1 1 d . . . . .
H8A_4 H 0.283202 0.579822 0.649637 0.058 Uiso 1 1 calc R U . . .
H8B_4 H 0.295966 0.545991 0.565133 0.058 Uiso 1 1 calc R U . . .
H8C_4 H 0.237466 0.567725 0.583778 0.058 Uiso 1 1 calc R U . . .
C9_4 C 0.24408(12) 0.7204(2) 0.59802(18) 0.0319(8) Uani 1 1 d . . . . .
H9A_4 H 0.246637 0.716684 0.655578 0.048 Uiso 1 1 calc R U . . .
H9B_4 H 0.208710 0.707278 0.578879 0.048 Uiso 1 1 calc R U . . .
H9C_4 H 0.252250 0.773330 0.582056 0.048 Uiso 1 1 calc R U . . .
C10_4 C 0.17820(11) 0.62733(18) 0.30535(18) 0.0247(8) Uani 1 1 d . . . . .
H10_4 H 0.173604 0.665179 0.261111 0.030 Uiso 1 1 calc R U . . .
C11_4 C 0.18317(13) 0.5479(2) 0.2680(2) 0.0462(11) Uani 1 1 d . . . . .
H11A_4 H 0.151000 0.535419 0.237599 0.069 Uiso 1 1 calc R U . . .
H11B_4 H 0.189417 0.509076 0.309353 0.069 Uiso 1 1 calc R U . . .
H11C_4 H 0.212288 0.548065 0.233008 0.069 Uiso 1 1 calc R U . . .
C12_4 C 0.12935(11) 0.63181(19) 0.35179(19) 0.0305(8) Uani 1 1 d . . . . .
H12A_4 H 0.098819 0.623021 0.316338 0.046 Uiso 1 1 calc R U . . .
H12B_4 H 0.126985 0.683086 0.375893 0.046 Uiso 1 1 calc R U . . .
H12C_4 H 0.130764 0.592218 0.393064 0.046 Uiso 1 1 calc R U . . .
C13_4 C 0.35832(12) 0.73542(18) 0.30099(17) 0.0234(8) Uani 1 1 d . . . . .
H13_4 H 0.390879 0.737010 0.335373 0.028 Uiso 1 1 calc R U . . .
C14_4 C 0.34456(12) 0.81840(18) 0.27837(19) 0.0314(8) Uani 1 1 d . . . . .
H14A_4 H 0.370784 0.838985 0.244133 0.047 Uiso 1 1 calc R U . . .
H14B_4 H 0.343611 0.850129 0.326033 0.047 Uiso 1 1 calc R U . . .
H14C_4 H 0.310426 0.819489 0.250401 0.047 Uiso 1 1 calc R U . . .
C15_4 C 0.36967(12) 0.68743(19) 0.22813(18) 0.0323(9) Uani 1 1 d . . . . .
H15A_4 H 0.400293 0.708413 0.203578 0.048 Uiso 1 1 calc R U . . .
H15B_4 H 0.339709 0.689538 0.190481 0.048 Uiso 1 1 calc R U . . .
H15C_4 H 0.376292 0.633633 0.243708 0.048 Uiso 1 1 calc R U . . .
C1_5 C 0.95517(10) 0.69414(16) 0.44523(16) 0.0154(7) Uani 1 1 d . . . . .
N1_5 N 0.91751(9) 0.82106(13) 0.49965(14) 0.0213(6) Uani 1 1 d . . . . .
B1_5 B 0.96003(13) 0.7826(2) 0.4633(2) 0.0194(8) Uani 1 1 d . . . . .
C2_5 C 0.99453(11) 0.65444(17) 0.40993(17) 0.0210(7) Uani 1 1 d . . . . .
H2_5 H 1.024110 0.682344 0.394461 0.025 Uiso 1 1 calc R U . . .
B2_5 B 0.87119(13) 0.7788(2) 0.5177(2) 0.0210(8) Uani 1 1 d . . . . .
C3_5 C 0.99224(12) 0.57456(18) 0.39623(18) 0.0258(8) Uani 1 1 d . . . . .
H3_5 H 1.020023 0.549313 0.371936 0.031 Uiso 1 1 calc R U . . .
C4_5 C 0.95035(12) 0.53311(18) 0.41764(18) 0.0265(8) Uani 1 1 d . . . . .
H4_5 H 0.949185 0.478916 0.408552 0.032 Uiso 1 1 calc R U . . .
C5_5 C 0.90851(12) 0.56998(17) 0.45332(18) 0.0224(7) Uani 1 1 d . . . . .
C6_5 C 0.86440(12) 0.52916(19) 0.47608(19) 0.0290(8) Uani 1 1 d . . . . .
H6_5 H 0.862466 0.474923 0.467553 0.035 Uiso 1 1 calc R U . . .
C7_5 C 0.82454(13) 0.5658(2) 0.5100(2) 0.0374(9) Uani 1 1 d . . . . .
H7_5 H 0.794993 0.537439 0.524768 0.045 Uiso 1 1 calc R U . . .
C8_5 C 0.82727(12) 0.64598(19) 0.52313(19) 0.0301(8) Uani 1 1 d . . . . .
H8_5 H 0.799058 0.670885 0.546677 0.036 Uiso 1 1 calc R U . . .
C9_5 C 0.86949(11) 0.69008(17) 0.50308(17) 0.0199(7) Uani 1 1 d . . . . .
C10_5 C 0.91121(11) 0.65069(17) 0.46730(16) 0.0173(7) Uani 1 1 d . . . . .
C1_6 C 0.91937(13) 0.90511(19) 0.5214(2) 0.0386(7) Uani 0.796(7) 1 d D U P C 1
H1_6 H 0.886392 0.915362 0.548282 0.046 Uiso 0.796(7) 1 calc R U P C 1
C2_6 C 0.9186(2) 0.9574(2) 0.4549(3) 0.0369(12) Uani 0.796(7) 1 d D U P C 1
H2A_6 H 0.915310 1.010739 0.473521 0.055 Uiso 0.796(7) 1 calc R U P C 1
H2B_6 H 0.889092 0.944903 0.418713 0.055 Uiso 0.796(7) 1 calc R U P C 1
H2C_6 H 0.951007 0.952021 0.427430 0.055 Uiso 0.796(7) 1 calc R U P C 1
C3_6 C 0.9629(2) 0.9221(3) 0.5829(3) 0.0361(12) Uani 0.796(7) 1 d D U P C 1
H3A_6 H 0.960520 0.975998 0.600194 0.054 Uiso 0.796(7) 1 calc R U P C 1
H3B_6 H 0.996599 0.913593 0.559852 0.054 Uiso 0.796(7) 1 calc R U P C 1
H3C_6 H 0.959699 0.887660 0.628162 0.054 Uiso 0.796(7) 1 calc R U P C 1
C11_6 C 0.91937(13) 0.90511(19) 0.5214(2) 0.0386(7) Uani 0.204(7) 1 d D U P C 2
C21_6 C 0.8869(8) 0.9514(10) 0.4541(9) 0.037(2) Uani 0.204(7) 1 d D U P C 2
H21A_6 H 0.897730 1.005706 0.454676 0.056 Uiso 0.204(7) 1 calc R U P C 2
H21B_6 H 0.849761 0.948171 0.463816 0.056 Uiso 0.204(7) 1 calc R U P C 2
H21C_6 H 0.893229 0.928631 0.402707 0.056 Uiso 0.204(7) 1 calc R U P C 2
C31_6 C 0.9343(8) 0.9424(11) 0.5861(9) 0.0368(19) Uani 0.204(7) 1 d D U P C 2
H31A_6 H 0.947038 0.914412 0.631117 0.044 Uiso 0.204(7) 1 calc R U P C 2
H31B_6 H 0.932314 0.997191 0.587856 0.044 Uiso 0.204(7) 1 calc R U P C 2
C1_7 C 1.01369(11) 0.82080(17) 0.44007(18) 0.0204(7) Uani 1 1 d . . . . .
C2_7 C 1.05859(11) 0.81082(17) 0.49024(18) 0.0215(7) Uani 1 1 d . . . . .
C3_7 C 1.10741(12) 0.83132(19) 0.46476(19) 0.0286(8) Uani 1 1 d . . . . .
H3_7 H 1.137009 0.824816 0.499602 0.034 Uiso 1 1 calc R U . . .
C4_7 C 1.11399(12) 0.8609(2) 0.3901(2) 0.0347(9) Uani 1 1 d . . . . .
C5_7 C 1.07016(12) 0.87091(18) 0.34073(19) 0.0281(8) Uani 1 1 d . . . . .
H5_7 H 1.073827 0.891867 0.289661 0.034 Uiso 1 1 calc R U . . .
C6_7 C 1.02057(11) 0.85091(17) 0.36421(18) 0.0218(7) Uani 1 1 d . . . . .
C7_7 C 1.05623(11) 0.77409(17) 0.57143(17) 0.0223(7) Uani 1 1 d . . . . .
H7_7 H 1.018779 0.767995 0.583016 0.027 Uiso 1 1 calc R U . . .
C8_7 C 1.08080(12) 0.69310(19) 0.5723(2) 0.0330(9) Uani 1 1 d . . . . .
H8A_7 H 1.080194 0.671368 0.625444 0.050 Uiso 1 1 calc R U . . .
H8B_7 H 1.116807 0.696789 0.556585 0.050 Uiso 1 1 calc R U . . .
H8C_7 H 1.061059 0.659503 0.535335 0.050 Uiso 1 1 calc R U . . .
C9_7 C 1.08187(12) 0.82342(19) 0.63691(18) 0.0328(9) Uani 1 1 d . . . . .
H9A_7 H 1.077767 0.798132 0.687805 0.049 Uiso 1 1 calc R U . . .
H9B_7 H 1.065380 0.874478 0.637132 0.049 Uiso 1 1 calc R U . . .
H9C_7 H 1.118922 0.829297 0.627791 0.049 Uiso 1 1 calc R U . . .
C10_7 C 1.1699(2) 0.8727(4) 0.3657(3) 0.0356(11) Uani 0.767(7) 1 d . U P D 1
H10_7 H 1.189998 0.826571 0.385289 0.043 Uiso 0.767(7) 1 calc R U P D 1
C11_7 C 1.1920(4) 0.9454(5) 0.4159(5) 0.0401(15) Uani 0.767(7) 1 d . U P D 1
H11A_7 H 1.227361 0.957130 0.400833 0.060 Uiso 0.767(7) 1 calc R U P D 1
H11B_7 H 1.192420 0.932958 0.472141 0.060 Uiso 0.767(7) 1 calc R U P D 1
H11C_7 H 1.169646 0.990437 0.405286 0.060 Uiso 0.767(7) 1 calc R U P D 1
C12_7 C 1.17608(18) 0.8762(3) 0.2781(3) 0.0401(13) Uani 0.767(7) 1 d . U P D 1
H12A_7 H 1.213100 0.878072 0.267521 0.060 Uiso 0.767(7) 1 calc R U P D 1
H12B_7 H 1.158818 0.922654 0.256653 0.060 Uiso 0.767(7) 1 calc R U P D 1
H12C_7 H 1.160350 0.830202 0.253232 0.060 Uiso 0.767(7) 1 calc R U P D 1
C101_7 C 1.1610(7) 0.9113(12) 0.3613(12) 0.0364(14) Uani 0.233(7) 1 d . U P D 2
H101_7 H 1.148447 0.948926 0.319942 0.044 Uiso 0.233(7) 1 calc R U P D 2
C111_7 C 1.1972(13) 0.937(2) 0.3980(16) 0.0366(15) Uani 0.233(7) 1 d . U P D 2
H11D_7 H 1.230284 0.913152 0.395298 0.044 Uiso 0.233(7) 1 calc R U P D 2
H11E_7 H 1.193122 0.981187 0.430161 0.044 Uiso 0.233(7) 1 calc R U P D 2
C121_7 C 1.1904(6) 0.8450(10) 0.3241(12) 0.0370(15) Uani 0.233(7) 1 d . U P D 2
H12D_7 H 1.220835 0.865599 0.298762 0.055 Uiso 0.233(7) 1 calc R U P D 2
H12E_7 H 1.167536 0.819037 0.284698 0.055 Uiso 0.233(7) 1 calc R U P D 2
H12F_7 H 1.201662 0.807950 0.365021 0.055 Uiso 0.233(7) 1 calc R U P D 2
C13_7 C 0.97531(12) 0.85708(18) 0.30366(18) 0.0251(8) Uani 1 1 d . . . . .
H13_7 H 0.942686 0.845385 0.330898 0.030 Uiso 1 1 calc R U . . .
C14_7 C 0.96933(14) 0.93755(19) 0.2660(2) 0.0391(9) Uani 1 1 d . . . . .
H14A_7 H 0.938078 0.938532 0.230803 0.059 Uiso 1 1 calc R U . . .
H14B_7 H 0.999849 0.948892 0.235707 0.059 Uiso 1 1 calc R U . . .
H14C_7 H 0.966263 0.976528 0.307299 0.059 Uiso 1 1 calc R U . . .
C15_7 C 0.98079(13) 0.7969(2) 0.23840(19) 0.0377(9) Uani 1 1 d . . . . .
H15A_7 H 0.951735 0.802089 0.199428 0.057 Uiso 1 1 calc R U . . .
H15B_7 H 0.980537 0.744868 0.261263 0.057 Uiso 1 1 calc R U . . .
H15C_7 H 1.013586 0.805203 0.212785 0.057 Uiso 1 1 calc R U . . .
C1_8 C 0.82079(11) 0.81758(16) 0.55238(17) 0.0189(7) Uani 1 1 d . . . . .
C2_8 C 0.77738(11) 0.83561(16) 0.50299(17) 0.0185(7) Uani 1 1 d . . . . .
C3_8 C 0.73248(11) 0.86441(16) 0.53481(18) 0.0202(7) Uani 1 1 d . . . . .
H3_8 H 0.703742 0.877147 0.500153 0.024 Uiso 1 1 calc R U . . .
C4_8 C 0.72797(11) 0.87529(17) 0.61529(18) 0.0225(7) Uani 1 1 d . . . . .
C5_8 C 0.77086(12) 0.85643(18) 0.66352(18) 0.0257(8) Uani 1 1 d . . . . .
H5_8 H 0.768866 0.862732 0.718788 0.031 Uiso 1 1 calc R U . . .
C6_8 C 0.81659(11) 0.82872(17) 0.63448(17) 0.0221(7) Uani 1 1 d . . . . .
C7_8 C 0.77821(11) 0.82445(18) 0.41426(17) 0.0233(7) Uani 1 1 d . . . . .
H7_8 H 0.813918 0.806888 0.402126 0.028 Uiso 1 1 calc R U . . .
C8_8 C 0.74020(13) 0.7612(2) 0.3861(2) 0.0387(9) Uani 1 1 d . . . . .
H8A_8 H 0.740856 0.756220 0.328712 0.058 Uiso 1 1 calc R U . . .
H8B_8 H 0.705047 0.774924 0.400642 0.058 Uiso 1 1 calc R U . . .
H8C_8 H 0.750358 0.711923 0.410764 0.058 Uiso 1 1 calc R U . . .
C9_8 C 0.76769(14) 0.8995(2) 0.36961(19) 0.0409(10) Uani 1 1 d . . . . .
H9A_8 H 0.773691 0.891604 0.313704 0.061 Uiso 1 1 calc R U . . .
H9B_8 H 0.791025 0.939916 0.390818 0.061 Uiso 1 1 calc R U . . .
H9C_8 H 0.731557 0.915215 0.375531 0.061 Uiso 1 1 calc R U . . .
C10_8 C 0.67742(12) 0.90472(19) 0.64703(19) 0.0287(8) Uani 1 1 d . . . . .
H10_8 H 0.656884 0.929130 0.602236 0.034 Uiso 1 1 calc R U . . .
C11_8 C 0.64546(12) 0.83845(19) 0.6774(2) 0.0351(9) Uani 1 1 d . . . . .
H11A_8 H 0.611869 0.858098 0.693248 0.053 Uiso 1 1 calc R U . . .
H11B_8 H 0.664038 0.814623 0.722814 0.053 Uiso 1 1 calc R U . . .
H11C_8 H 0.639828 0.799795 0.635702 0.053 Uiso 1 1 calc R U . . .
C12_8 C 0.68551(14) 0.9654(2) 0.7107(3) 0.0583(13) Uani 1 1 d . . . . .
H12A_8 H 0.651709 0.984076 0.726691 0.087 Uiso 1 1 calc R U . . .
H12B_8 H 0.705436 1.008647 0.690397 0.087 Uiso 1 1 calc R U . . .
H12C_8 H 0.704619 0.942585 0.756229 0.087 Uiso 1 1 calc R U . . .
C13_8 C 0.86120(12) 0.8069(2) 0.69221(18) 0.0334(9) Uani 1 1 d . . . . .
H13_8 H 0.892377 0.796132 0.661158 0.040 Uiso 1 1 calc R U . . .
C14_8 C 0.87518(15) 0.8719(3) 0.7500(2) 0.0692(15) Uani 1 1 d . . . . .
H14A_8 H 0.906003 0.857160 0.782547 0.104 Uiso 1 1 calc R U . . .
H14B_8 H 0.846058 0.881033 0.783779 0.104 Uiso 1 1 calc R U . . .
H14C_8 H 0.882468 0.919162 0.720742 0.104 Uiso 1 1 calc R U . . .
C15_8 C 0.84749(14) 0.7325(3) 0.7355(2) 0.0697(15) Uani 1 1 d . . . . .
H15A_8 H 0.875795 0.719163 0.773612 0.104 Uiso 1 1 calc R U . . .
H15B_8 H 0.842512 0.690291 0.697335 0.104 Uiso 1 1 calc R U . . .
H15C_8 H 0.815408 0.740283 0.763100 0.104 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_1 C2_1 1.386(4) . ?
C1_1 C10_1 1.425(4) . ?
C1_1 B1_1 1.561(5) . ?
N1_1 B1_1 1.441(4) . ?
N1_1 B2_1 1.449(4) . ?
N1_1 C11_2 1.502(4) . ?
N1_1 C1_2 1.502(4) . ?
B1_1 C1_4 1.598(4) . ?
C2_1 C3_1 1.403(4) . ?
C2_1 H2_1 0.9500 . ?
B2_1 C9_1 1.562(5) . ?
B2_1 C1_3 1.594(4) . ?
C3_1 C4_1 1.361(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.415(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.406(4) . ?
C5_1 C10_1 1.420(4) . ?
C6_1 C7_1 1.371(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.391(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.390(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.432(4) . ?
C1_2 C3_2 1.439(5) . ?
C1_2 C2_2 1.456(7) . ?
C1_2 H1_2 1.0000 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C11_2 C31_2 1.665(18) . ?
C11_2 C21_2 1.72(3) . ?
C11_2 H11_2 1.0000 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C1_3 C2_3 1.411(4) . ?
C1_3 C6_3 1.414(4) . ?
C2_3 C3_3 1.398(4) . ?
C2_3 C7_3 1.527(4) . ?
C3_3 C4_3 1.388(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.373(5) . ?
C4_3 C101_3 1.555(9) . ?
C4_3 C10_3 1.564(8) . ?
C5_3 C6_3 1.389(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C13_3 1.520(4) . ?
C7_3 C9_3 1.529(4) . ?
C7_3 C8_3 1.538(4) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C11_3 1.525(17) . ?
C10_3 C12_3 1.533(16) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C101_3 C121_3 1.51(2) . ?
C101_3 C111_3 1.581(19) . ?
C101_3 H101_3 1.0000 . ?
C111_3 H11D_3 0.9800 . ?
C111_3 H11E_3 0.9800 . ?
C111_3 H11F_3 0.9800 . ?
C121_3 H12D_3 0.9800 . ?
C121_3 H12E_3 0.9800 . ?
C121_3 H12F_3 0.9800 . ?
C13_3 C15_3 1.526(4) . ?
C13_3 C14_3 1.529(4) . ?
C13_3 H13_3 1.0000 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
C1_4 C2_4 1.411(4) . ?
C1_4 C6_4 1.415(4) . ?
C2_4 C3_4 1.386(4) . ?
C2_4 C7_4 1.521(4) . ?
C3_4 C4_4 1.398(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.385(4) . ?
C4_4 C10_4 1.515(4) . ?
C5_4 C6_4 1.392(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C13_4 1.525(4) . ?
C7_4 C9_4 1.530(4) . ?
C7_4 C8_4 1.530(4) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C12_4 1.520(4) . ?
C10_4 C11_4 1.521(4) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 C14_4 1.523(4) . ?
C13_4 C15_4 1.531(4) . ?
C13_4 H13_4 1.0000 . ?
C14_4 H14A_4 0.9800 . ?
C14_4 H14B_4 0.9800 . ?
C14_4 H14C_4 0.9800 . ?
C15_4 H15A_4 0.9800 . ?
C15_4 H15B_4 0.9800 . ?
C15_4 H15C_4 0.9800 . ?
C1_5 C2_5 1.385(4) . ?
C1_5 C10_5 1.425(4) . ?
C1_5 B1_5 1.564(4) . ?
N1_5 B2_5 1.445(4) . ?
N1_5 B1_5 1.446(4) . ?
N1_5 C11_6 1.500(4) . ?
N1_5 C1_6 1.500(4) . ?
B1_5 C1_7 1.599(4) . ?
C2_5 C3_5 1.402(4) . ?
C2_5 H2_5 0.9500 . ?
B2_5 C9_5 1.555(5) . ?
B2_5 C1_8 1.600(4) . ?
C3_5 C4_5 1.360(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.414(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.408(4) . ?
C5_5 C10_5 1.417(4) . ?
C6_5 C7_5 1.359(4) . ?
C6_5 H6_5 0.9500 . ?
C7_5 C8_5 1.405(4) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9_5 1.385(4) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.433(4) . ?
C1_6 C2_6 1.448(5) . ?
C1_6 C3_6 1.526(5) . ?
C1_6 H1_6 1.0000 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C11_6 C31_6 1.317(12) . ?
C11_6 C21_6 1.600(13) . ?
C21_6 H21A_6 0.9800 . ?
C21_6 H21B_6 0.9800 . ?
C21_6 H21C_6 0.9800 . ?
C31_6 H31A_6 0.9500 . ?
C31_6 H31B_6 0.9500 . ?
C1_7 C6_7 1.410(4) . ?
C1_7 C2_7 1.415(4) . ?
C2_7 C3_7 1.396(4) . ?
C2_7 C7_7 1.524(4) . ?
C3_7 C4_7 1.387(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.385(4) . ?
C4_7 C10_7 1.532(6) . ?
C4_7 C101_7 1.589(18) . ?
C5_7 C6_7 1.401(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C13_7 1.522(4) . ?
C7_7 C9_7 1.528(4) . ?
C7_7 C8_7 1.537(4) . ?
C7_7 H7_7 1.0000 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 C12_7 1.507(8) . ?
C10_7 C11_7 1.608(10) . ?
C10_7 H10_7 1.0000 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
C101_7 C111_7 1.18(4) . ?
C101_7 C121_7 1.53(3) . ?
C101_7 H101_7 1.0000 . ?
C111_7 C121_7 2.03(3) . ?
C111_7 H11D_7 0.9500 . ?
C111_7 H11E_7 0.9500 . ?
C121_7 H12D_7 0.9800 . ?
C121_7 H12E_7 0.9800 . ?
C121_7 H12F_7 0.9800 . ?
C13_7 C15_7 1.533(4) . ?
C13_7 C14_7 1.537(4) . ?
C13_7 H13_7 1.0000 . ?
C14_7 H14A_7 0.9800 . ?
C14_7 H14B_7 0.9800 . ?
C14_7 H14C_7 0.9800 . ?
C15_7 H15A_7 0.9800 . ?
C15_7 H15B_7 0.9800 . ?
C15_7 H15C_7 0.9800 . ?
C1_8 C2_8 1.402(4) . ?
C1_8 C6_8 1.419(4) . ?
C2_8 C3_8 1.393(4) . ?
C2_8 C7_8 1.522(4) . ?
C3_8 C4_8 1.392(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.384(4) . ?
C4_8 C10_8 1.521(4) . ?
C5_8 C6_8 1.385(4) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C13_8 1.523(4) . ?
C7_8 C9_8 1.521(4) . ?
C7_8 C8_8 1.530(4) . ?
C7_8 H7_8 1.0000 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 C12_8 1.515(5) . ?
C10_8 C11_8 1.516(4) . ?
C10_8 H10_8 1.0000 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
C13_8 C14_8 1.524(5) . ?
C13_8 C15_8 1.532(5) . ?
C13_8 H13_8 1.0000 . ?
C14_8 H14A_8 0.9800 . ?
C14_8 H14B_8 0.9800 . ?
C14_8 H14C_8 0.9800 . ?
C15_8 H15A_8 0.9800 . ?
C15_8 H15B_8 0.9800 . ?
C15_8 H15C_8 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C10_1 117.4(3) . . ?
C2_1 C1_1 B1_1 121.4(3) . . ?
C10_1 C1_1 B1_1 121.2(3) . . ?
B1_1 N1_1 B2_1 120.9(3) . . ?
B1_1 N1_1 C11_2 117.3(2) . . ?
B2_1 N1_1 C11_2 121.7(3) . . ?
B1_1 N1_1 C1_2 117.3(2) . . ?
B2_1 N1_1 C1_2 121.7(3) . . ?
N1_1 B1_1 C1_1 119.1(3) . . ?
N1_1 B1_1 C1_4 123.8(3) . . ?
C1_1 B1_1 C1_4 117.1(3) . . ?
C1_1 C2_1 C3_1 122.1(3) . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C3_1 C2_1 H2_1 119.0 . . ?
N1_1 B2_1 C9_1 118.0(3) . . ?
N1_1 B2_1 C1_3 126.9(3) . . ?
C9_1 B2_1 C1_3 115.1(3) . . ?
C4_1 C3_1 C2_1 120.5(3) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 120.4(3) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C6_1 C5_1 C4_1 122.0(3) . . ?
C6_1 C5_1 C10_1 119.3(3) . . ?
C4_1 C5_1 C10_1 118.7(3) . . ?
C7_1 C6_1 C5_1 120.6(3) . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C6_1 C7_1 C8_1 119.8(3) . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C8_1 C7_1 H7_1 120.1 . . ?
C9_1 C8_1 C7_1 123.0(3) . . ?
C9_1 C8_1 H8_1 118.5 . . ?
C7_1 C8_1 H8_1 118.5 . . ?
C8_1 C9_1 C10_1 117.0(3) . . ?
C8_1 C9_1 B2_1 121.1(3) . . ?
C10_1 C9_1 B2_1 121.9(3) . . ?
C5_1 C10_1 C1_1 120.9(3) . . ?
C5_1 C10_1 C9_1 120.2(3) . . ?
C1_1 C10_1 C9_1 118.9(3) . . ?
C3_2 C1_2 C2_2 113.2(4) . . ?
C3_2 C1_2 N1_1 114.5(3) . . ?
C2_2 C1_2 N1_1 116.0(4) . . ?
C3_2 C1_2 H1_2 103.7 . . ?
C2_2 C1_2 H1_2 103.7 . . ?
N1_1 C1_2 H1_2 103.7 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
N1_1 C11_2 C31_2 111.2(6) . . ?
N1_1 C11_2 C21_2 106.1(11) . . ?
C31_2 C11_2 C21_2 140.8(13) . . ?
N1_1 C11_2 H11_2 94.4 . . ?
C31_2 C11_2 H11_2 94.4 . . ?
C21_2 C11_2 H11_2 94.4 . . ?
C11_2 C21_2 H21A_2 109.5 . . ?
C11_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C11_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C11_2 C31_2 H31A_2 109.5 . . ?
C11_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
C11_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
C2_3 C1_3 C6_3 117.6(3) . . ?
C2_3 C1_3 B2_1 121.5(3) . . ?
C6_3 C1_3 B2_1 120.1(3) . . ?
C3_3 C2_3 C1_3 119.9(3) . . ?
C3_3 C2_3 C7_3 118.7(3) . . ?
C1_3 C2_3 C7_3 121.3(3) . . ?
C4_3 C3_3 C2_3 122.4(3) . . ?
C4_3 C3_3 H3_3 118.8 . . ?
C2_3 C3_3 H3_3 118.8 . . ?
C5_3 C4_3 C3_3 117.2(3) . . ?
C5_3 C4_3 C101_3 130.8(5) . . ?
C3_3 C4_3 C101_3 110.7(5) . . ?
C5_3 C4_3 C10_3 112.7(5) . . ?
C3_3 C4_3 C10_3 128.8(4) . . ?
C4_3 C5_3 C6_3 122.9(3) . . ?
C4_3 C5_3 H5_3 118.5 . . ?
C6_3 C5_3 H5_3 118.5 . . ?
C5_3 C6_3 C1_3 120.0(3) . . ?
C5_3 C6_3 C13_3 118.4(3) . . ?
C1_3 C6_3 C13_3 121.4(3) . . ?
C2_3 C7_3 C9_3 111.0(3) . . ?
C2_3 C7_3 C8_3 112.8(3) . . ?
C9_3 C7_3 C8_3 109.1(3) . . ?
C2_3 C7_3 H7_3 107.9 . . ?
C9_3 C7_3 H7_3 107.9 . . ?
C8_3 C7_3 H7_3 107.9 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C11_3 C10_3 C12_3 108.6(10) . . ?
C11_3 C10_3 C4_3 107.4(8) . . ?
C12_3 C10_3 C4_3 110.4(8) . . ?
C11_3 C10_3 H10_3 110.1 . . ?
C12_3 C10_3 H10_3 110.1 . . ?
C4_3 C10_3 H10_3 110.1 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C121_3 C101_3 C4_3 106.1(9) . . ?
C121_3 C101_3 C111_3 106.4(12) . . ?
C4_3 C101_3 C111_3 106.9(9) . . ?
C121_3 C101_3 H101_3 112.3 . . ?
C4_3 C101_3 H101_3 112.3 . . ?
C111_3 C101_3 H101_3 112.3 . . ?
C101_3 C111_3 H11D_3 109.5 . . ?
C101_3 C111_3 H11E_3 109.5 . . ?
H11D_3 C111_3 H11E_3 109.5 . . ?
C101_3 C111_3 H11F_3 109.5 . . ?
H11D_3 C111_3 H11F_3 109.5 . . ?
H11E_3 C111_3 H11F_3 109.5 . . ?
C101_3 C121_3 H12D_3 109.5 . . ?
C101_3 C121_3 H12E_3 109.5 . . ?
H12D_3 C121_3 H12E_3 109.5 . . ?
C101_3 C121_3 H12F_3 109.5 . . ?
H12D_3 C121_3 H12F_3 109.5 . . ?
H12E_3 C121_3 H12F_3 109.5 . . ?
C6_3 C13_3 C15_3 112.8(3) . . ?
C6_3 C13_3 C14_3 110.0(3) . . ?
C15_3 C13_3 C14_3 109.9(3) . . ?
C6_3 C13_3 H13_3 108.0 . . ?
C15_3 C13_3 H13_3 108.0 . . ?
C14_3 C13_3 H13_3 108.0 . . ?
C13_3 C14_3 H14A_3 109.5 . . ?
C13_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C13_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C13_3 C15_3 H15A_3 109.5 . . ?
C13_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C13_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C2_4 C1_4 C6_4 117.6(3) . . ?
C2_4 C1_4 B1_1 122.1(3) . . ?
C6_4 C1_4 B1_1 120.0(3) . . ?
C3_4 C2_4 C1_4 120.8(3) . . ?
C3_4 C2_4 C7_4 118.6(3) . . ?
C1_4 C2_4 C7_4 120.5(2) . . ?
C2_4 C3_4 C4_4 121.9(3) . . ?
C2_4 C3_4 H3_4 119.1 . . ?
C4_4 C3_4 H3_4 119.1 . . ?
C5_4 C4_4 C3_4 117.0(3) . . ?
C5_4 C4_4 C10_4 119.1(3) . . ?
C3_4 C4_4 C10_4 123.9(3) . . ?
C4_4 C5_4 C6_4 123.0(3) . . ?
C4_4 C5_4 H5_4 118.5 . . ?
C6_4 C5_4 H5_4 118.5 . . ?
C5_4 C6_4 C1_4 119.8(3) . . ?
C5_4 C6_4 C13_4 119.3(3) . . ?
C1_4 C6_4 C13_4 120.8(3) . . ?
C2_4 C7_4 C9_4 111.0(2) . . ?
C2_4 C7_4 C8_4 112.0(2) . . ?
C9_4 C7_4 C8_4 110.7(3) . . ?
C2_4 C7_4 H7_4 107.6 . . ?
C9_4 C7_4 H7_4 107.6 . . ?
C8_4 C7_4 H7_4 107.6 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C4_4 C10_4 C12_4 114.3(3) . . ?
C4_4 C10_4 C11_4 111.6(3) . . ?
C12_4 C10_4 C11_4 110.6(3) . . ?
C4_4 C10_4 H10_4 106.6 . . ?
C12_4 C10_4 H10_4 106.6 . . ?
C11_4 C10_4 H10_4 106.6 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C14_4 C13_4 C6_4 109.9(2) . . ?
C14_4 C13_4 C15_4 110.9(3) . . ?
C6_4 C13_4 C15_4 113.3(2) . . ?
C14_4 C13_4 H13_4 107.5 . . ?
C6_4 C13_4 H13_4 107.5 . . ?
C15_4 C13_4 H13_4 107.5 . . ?
C13_4 C14_4 H14A_4 109.5 . . ?
C13_4 C14_4 H14B_4 109.5 . . ?
H14A_4 C14_4 H14B_4 109.5 . . ?
C13_4 C14_4 H14C_4 109.5 . . ?
H14A_4 C14_4 H14C_4 109.5 . . ?
H14B_4 C14_4 H14C_4 109.5 . . ?
C13_4 C15_4 H15A_4 109.5 . . ?
C13_4 C15_4 H15B_4 109.5 . . ?
H15A_4 C15_4 H15B_4 109.5 . . ?
C13_4 C15_4 H15C_4 109.5 . . ?
H15A_4 C15_4 H15C_4 109.5 . . ?
H15B_4 C15_4 H15C_4 109.5 . . ?
C2_5 C1_5 C10_5 117.5(3) . . ?
C2_5 C1_5 B1_5 121.1(3) . . ?
C10_5 C1_5 B1_5 121.4(3) . . ?
B2_5 N1_5 B1_5 120.6(3) . . ?
B2_5 N1_5 C11_6 117.0(3) . . ?
B1_5 N1_5 C11_6 122.3(3) . . ?
B2_5 N1_5 C1_6 117.0(3) . . ?
B1_5 N1_5 C1_6 122.3(3) . . ?
N1_5 B1_5 C1_5 118.6(3) . . ?
N1_5 B1_5 C1_7 126.7(3) . . ?
C1_5 B1_5 C1_7 114.7(3) . . ?
C1_5 C2_5 C3_5 122.3(3) . . ?
C1_5 C2_5 H2_5 118.8 . . ?
C3_5 C2_5 H2_5 118.8 . . ?
N1_5 B2_5 C9_5 118.8(3) . . ?
N1_5 B2_5 C1_8 124.1(3) . . ?
C9_5 B2_5 C1_8 117.1(3) . . ?
C4_5 C3_5 C2_5 120.2(3) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C3_5 C4_5 C5_5 120.6(3) . . ?
C3_5 C4_5 H4_5 119.7 . . ?
C5_5 C4_5 H4_5 119.7 . . ?
C6_5 C5_5 C4_5 122.3(3) . . ?
C6_5 C5_5 C10_5 118.8(3) . . ?
C4_5 C5_5 C10_5 118.9(3) . . ?
C7_5 C6_5 C5_5 121.3(3) . . ?
C7_5 C6_5 H6_5 119.4 . . ?
C5_5 C6_5 H6_5 119.4 . . ?
C6_5 C7_5 C8_5 119.6(3) . . ?
C6_5 C7_5 H7_5 120.2 . . ?
C8_5 C7_5 H7_5 120.2 . . ?
C9_5 C8_5 C7_5 122.6(3) . . ?
C9_5 C8_5 H8_5 118.7 . . ?
C7_5 C8_5 H8_5 118.7 . . ?
C8_5 C9_5 C10_5 117.2(3) . . ?
C8_5 C9_5 B2_5 121.4(3) . . ?
C10_5 C9_5 B2_5 121.4(3) . . ?
C5_5 C10_5 C1_5 120.6(3) . . ?
C5_5 C10_5 C9_5 120.5(3) . . ?
C1_5 C10_5 C9_5 118.9(3) . . ?
C2_6 C1_6 N1_5 114.4(3) . . ?
C2_6 C1_6 C3_6 113.4(4) . . ?
N1_5 C1_6 C3_6 111.7(3) . . ?
C2_6 C1_6 H1_6 105.5 . . ?
N1_5 C1_6 H1_6 105.5 . . ?
C3_6 C1_6 H1_6 105.5 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C31_6 C11_6 N1_5 133.2(9) . . ?
C31_6 C11_6 C21_6 118.4(11) . . ?
N1_5 C11_6 C21_6 107.4(7) . . ?
C11_6 C21_6 H21A_6 109.5 . . ?
C11_6 C21_6 H21B_6 109.5 . . ?
H21A_6 C21_6 H21B_6 109.5 . . ?
C11_6 C21_6 H21C_6 109.5 . . ?
H21A_6 C21_6 H21C_6 109.5 . . ?
H21B_6 C21_6 H21C_6 109.5 . . ?
C11_6 C31_6 H31A_6 120.0 . . ?
C11_6 C31_6 H31B_6 120.0 . . ?
H31A_6 C31_6 H31B_6 120.0 . . ?
C6_7 C1_7 C2_7 117.5(3) . . ?
C6_7 C1_7 B1_5 121.8(3) . . ?
C2_7 C1_7 B1_5 119.5(3) . . ?
C3_7 C2_7 C1_7 120.3(3) . . ?
C3_7 C2_7 C7_7 117.6(3) . . ?
C1_7 C2_7 C7_7 122.0(3) . . ?
C4_7 C3_7 C2_7 122.0(3) . . ?
C4_7 C3_7 H3_7 119.0 . . ?
C2_7 C3_7 H3_7 119.0 . . ?
C5_7 C4_7 C3_7 117.9(3) . . ?
C5_7 C4_7 C10_7 124.8(4) . . ?
C3_7 C4_7 C10_7 117.0(3) . . ?
C5_7 C4_7 C101_7 110.9(8) . . ?
C3_7 C4_7 C101_7 127.8(8) . . ?
C4_7 C5_7 C6_7 121.7(3) . . ?
C4_7 C5_7 H5_7 119.2 . . ?
C6_7 C5_7 H5_7 119.2 . . ?
C5_7 C6_7 C1_7 120.6(3) . . ?
C5_7 C6_7 C13_7 118.0(3) . . ?
C1_7 C6_7 C13_7 121.3(3) . . ?
C2_7 C7_7 C9_7 113.2(2) . . ?
C2_7 C7_7 C8_7 110.7(2) . . ?
C9_7 C7_7 C8_7 109.8(3) . . ?
C2_7 C7_7 H7_7 107.7 . . ?
C9_7 C7_7 H7_7 107.7 . . ?
C8_7 C7_7 H7_7 107.7 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C12_7 C10_7 C4_7 114.7(4) . . ?
C12_7 C10_7 C11_7 116.2(5) . . ?
C4_7 C10_7 C11_7 106.0(5) . . ?
C12_7 C10_7 H10_7 106.4 . . ?
C4_7 C10_7 H10_7 106.4 . . ?
C11_7 C10_7 H10_7 106.4 . . ?
C10_7 C11_7 H11A_7 109.5 . . ?
C10_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
C10_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
C10_7 C12_7 H12A_7 109.5 . . ?
C10_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
C10_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
C111_7 C101_7 C121_7 96(2) . . ?
C111_7 C101_7 C4_7 129(2) . . ?
C121_7 C101_7 C4_7 96.7(13) . . ?
C111_7 C101_7 H101_7 110.3 . . ?
C121_7 C101_7 H101_7 110.3 . . ?
C4_7 C101_7 H101_7 110.3 . . ?
C101_7 C111_7 C121_7 48.5(17) . . ?
C101_7 C111_7 H11D_7 120.0 . . ?
C121_7 C111_7 H11D_7 71.5 . . ?
C101_7 C111_7 H11E_7 120.0 . . ?
C121_7 C111_7 H11E_7 168.5 . . ?
H11D_7 C111_7 H11E_7 120.0 . . ?
C101_7 C121_7 C111_7 35.5(12) . . ?
C101_7 C121_7 H12D_7 109.5 . . ?
C111_7 C121_7 H12D_7 86.6 . . ?
C101_7 C121_7 H12E_7 109.5 . . ?
C111_7 C121_7 H12E_7 144.5 . . ?
H12D_7 C121_7 H12E_7 109.5 . . ?
C101_7 C121_7 H12F_7 109.5 . . ?
C111_7 C121_7 H12F_7 93.4 . . ?
H12D_7 C121_7 H12F_7 109.5 . . ?
H12E_7 C121_7 H12F_7 109.5 . . ?
C6_7 C13_7 C15_7 110.4(3) . . ?
C6_7 C13_7 C14_7 113.8(3) . . ?
C15_7 C13_7 C14_7 108.9(3) . . ?
C6_7 C13_7 H13_7 107.9 . . ?
C15_7 C13_7 H13_7 107.9 . . ?
C14_7 C13_7 H13_7 107.9 . . ?
C13_7 C14_7 H14A_7 109.5 . . ?
C13_7 C14_7 H14B_7 109.5 . . ?
H14A_7 C14_7 H14B_7 109.5 . . ?
C13_7 C14_7 H14C_7 109.5 . . ?
H14A_7 C14_7 H14C_7 109.5 . . ?
H14B_7 C14_7 H14C_7 109.5 . . ?
C13_7 C15_7 H15A_7 109.5 . . ?
C13_7 C15_7 H15B_7 109.5 . . ?
H15A_7 C15_7 H15B_7 109.5 . . ?
C13_7 C15_7 H15C_7 109.5 . . ?
H15A_7 C15_7 H15C_7 109.5 . . ?
H15B_7 C15_7 H15C_7 109.5 . . ?
C2_8 C1_8 C6_8 117.6(3) . . ?
C2_8 C1_8 B2_5 120.8(3) . . ?
C6_8 C1_8 B2_5 121.4(3) . . ?
C3_8 C2_8 C1_8 120.1(3) . . ?
C3_8 C2_8 C7_8 118.8(3) . . ?
C1_8 C2_8 C7_8 121.1(3) . . ?
C4_8 C3_8 C2_8 122.7(3) . . ?
C4_8 C3_8 H3_8 118.6 . . ?
C2_8 C3_8 H3_8 118.6 . . ?
C5_8 C4_8 C3_8 116.7(3) . . ?
C5_8 C4_8 C10_8 122.8(3) . . ?
C3_8 C4_8 C10_8 120.5(3) . . ?
C4_8 C5_8 C6_8 122.7(3) . . ?
C4_8 C5_8 H5_8 118.7 . . ?
C6_8 C5_8 H5_8 118.7 . . ?
C5_8 C6_8 C1_8 120.3(3) . . ?
C5_8 C6_8 C13_8 119.0(3) . . ?
C1_8 C6_8 C13_8 120.7(3) . . ?
C9_8 C7_8 C2_8 112.1(3) . . ?
C9_8 C7_8 C8_8 110.9(3) . . ?
C2_8 C7_8 C8_8 111.2(3) . . ?
C9_8 C7_8 H7_8 107.5 . . ?
C2_8 C7_8 H7_8 107.5 . . ?
C8_8 C7_8 H7_8 107.5 . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C12_8 C10_8 C11_8 109.8(3) . . ?
C12_8 C10_8 C4_8 113.2(3) . . ?
C11_8 C10_8 C4_8 110.9(3) . . ?
C12_8 C10_8 H10_8 107.6 . . ?
C11_8 C10_8 H10_8 107.6 . . ?
C4_8 C10_8 H10_8 107.6 . . ?
C10_8 C11_8 H11A_8 109.5 . . ?
C10_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C10_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
C10_8 C12_8 H12A_8 109.5 . . ?
C10_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
C10_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C6_8 C13_8 C14_8 112.4(3) . . ?
C6_8 C13_8 C15_8 109.5(3) . . ?
C14_8 C13_8 C15_8 111.3(3) . . ?
C6_8 C13_8 H13_8 107.9 . . ?
C14_8 C13_8 H13_8 107.9 . . ?
C15_8 C13_8 H13_8 107.9 . . ?
C13_8 C14_8 H14A_8 109.5 . . ?
C13_8 C14_8 H14B_8 109.5 . . ?
H14A_8 C14_8 H14B_8 109.5 . . ?
C13_8 C14_8 H14C_8 109.5 . . ?
H14A_8 C14_8 H14C_8 109.5 . . ?
H14B_8 C14_8 H14C_8 109.5 . . ?
C13_8 C15_8 H15A_8 109.5 . . ?
C13_8 C15_8 H15B_8 109.5 . . ?
H15A_8 C15_8 H15B_8 109.5 . . ?
C13_8 C15_8 H15C_8 109.5 . . ?
H15A_8 C15_8 H15C_8 109.5 . . ?
H15B_8 C15_8 H15C_8 109.5 . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2031332'
loop_
_audit_author_name
_audit_author_address
'Lars Fritze'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H17 B2 F18 N, 0.46(C1 H1 Cl3)'
_chemical_formula_sum            'C31.45 H17.45 B2 Cl1.36 F18 N O0'
_chemical_formula_weight         821.34
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.0781(7)
_cell_length_b                   7.6006(3)
_cell_length_c                   22.0644(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.5340(10)
_cell_angle_gamma                90
_cell_volume                     3310.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1135 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.9375. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1633
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.750
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5352
_reflns_number_total             7036
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+7.2041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          
;
One of the FMes-substituents on the boron centers (RESI 5) contains a rotational disorder of the para-CF3 group. The atomic displacement parameters of this CF3 group was restricted with the similarity restraint SIMU (values of 0.003 have been used) and restraint RIGU (standard values of 0.004 have been used). The Uii displacement parameters were restrained using the ISOR command. SADI and DELU were applied to the correct the symmetry of the groups.

The iso-propyl substituent on the nitrogen also contains a rotational disorder. The same restraints were applied to that group as well.

The solvent (RESI CCL3) chloroform was also disordered over a symmetry element. Its strucutre has been imported with AFIX using DSR plugin. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1, C11}
3. Restrained distances
 C1_6-Cl1_6 \\sim C1_6-Cl2_6 \\sim C1_6-Cl3_6
 with sigma of 0.02
 Cl1_6-Cl2_6 \\sim Cl2_6-Cl3_6 \\sim Cl3_6-Cl1_6
 with sigma of 0.04
 C8_4-F4_4 \\sim C8_4-C8_4 \\sim F5_4-C8_4 \\sim C8_4-F6_4 \\sim C8_4-?
 C8_5-F4_5 \\sim C8_5-F41_5 \\sim C8_5-F5_5 \\sim C8_5-F51_5 \\sim C8_5-F6_5
\\sim C8_5-F61_5
 with sigma of 0.01
 F4_4-F5_4 \\sim F4_4-F6_4 \\sim F5_4-F6_4
 F4_5-F5_5 \\sim F4_5-F6_5 \\sim F5_5-F6_5 \\sim F41_5-F51_5 \\sim F41_5-F61_5
\\sim F51_5-F61_5
 with sigma of 0.02
4. Rigid bond restraints
 F4_5, F5_5, F6_5, F41_5, F51_5, F61_5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
F4_5 \\sim F5_5 \\sim F6_5 \\sim F41_5 \\sim F51_5 \\sim F61_5: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
C1_3 \\sim C2_3 \\sim C3_3 \\sim C11_3 \\sim C21_3 \\sim C31_3: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
C1_6 \\sim Cl1_6 \\sim Cl2_6 \\sim Cl3_6: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(F4_5) \\sim Ueq, Uanis(F5_5) \\sim Ueq, Uanis(F6_5) \\sim Ueq,
Uanis(F41_5) \\sim Ueq, Uanis(F51_5) \\sim Ueq, Uanis(F61_5) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1_3) \\sim Ueq, Uanis(C2_3) \\sim Ueq, Uanis(C3_3) \\sim Ueq,
Uanis(C11_3) \\sim Ueq, Uanis(C21_3) \\sim Ueq, Uanis(C31_3) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1_6) \\sim Ueq, Uanis(Cl1_6) \\sim Ueq, Uanis(Cl2_6) \\sim Ueq,
Uanis(Cl3_6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1_3) = Uanis(C11_3)
6. Rigid body (RIGU) restrains
 C1_6, Cl1_6, Cl2_6, Cl3_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4_5, F5_5, F6_5, F41_5, F51_5, F61_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C2_3, C3_3, C11_3, C21_3, C31_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, Cl1_6, Cl2_6, Cl3_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
8. Others
 Sof(F41)=Sof(F51)=Sof(F61)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(2)
 Sof(C1)=Sof(H1)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(3)
9.a Ternary CH refined with riding coordinates:
 C1(H1), C11(H11), C1(H1)
9.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C3(H3), C5(H5), C3(H3), C5(H5)
9.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_1 C 0.63087(13) 0.1753(3) 0.31851(12) 0.0166(5) Uani 1 1 d . U . . .
C2_1 C 0.59270(14) 0.1248(4) 0.26242(12) 0.0210(6) Uani 1 1 d . U . . .
H2_1 H 0.546480 0.159159 0.252632 0.025 Uiso 1 1 calc R . . . .
C3_1 C 0.62022(15) 0.0246(4) 0.21964(13) 0.0243(6) Uani 1 1 d . U . . .
H3_1 H 0.592682 -0.007543 0.181525 0.029 Uiso 1 1 calc R . . . .
C4_1 C 0.68646(15) -0.0271(4) 0.23257(13) 0.0226(6) Uani 1 1 d . U . . .
H4_1 H 0.704674 -0.095893 0.203561 0.027 Uiso 1 1 calc R . . . .
C5_1 C 0.72817(14) 0.0215(4) 0.28905(12) 0.0199(5) Uani 1 1 d . U . . .
C6_1 C 0.79736(15) -0.0260(4) 0.30299(13) 0.0249(6) Uani 1 1 d . U . . .
H6_1 H 0.816567 -0.094438 0.274529 0.030 Uiso 1 1 calc R . . . .
C7_1 C 0.83675(15) 0.0262(4) 0.35724(14) 0.0268(6) Uani 1 1 d . U . . .
H7_1 H 0.883364 -0.004811 0.366094 0.032 Uiso 1 1 calc R . . . .
C8_1 C 0.80853(14) 0.1253(4) 0.39985(13) 0.0235(6) Uani 1 1 d . U . . .
H8_1 H 0.836632 0.159453 0.437434 0.028 Uiso 1 1 calc R . . . .
C9_1 C 0.74101(13) 0.1749(3) 0.38890(12) 0.0181(5) Uani 1 1 d . U . . .
C10_1 C 0.69998(13) 0.1233(3) 0.33202(12) 0.0161(5) Uani 1 1 d . U . . .
B1_2 B 0.60033(15) 0.2869(4) 0.36549(14) 0.0179(6) Uani 1 1 d . U . . .
N1_2 N 0.64078(11) 0.3413(3) 0.42285(10) 0.0191(5) Uani 1 1 d . U . . .
B2_2 B 0.71009(16) 0.2859(4) 0.43594(13) 0.0189(6) Uani 1 1 d . U . . .
C1_3 C 0.61019(19) 0.4553(4) 0.46587(15) 0.0356(6) Uani 0.358(10) 1 d . U P A 1
H1_3 H 0.652734 0.470157 0.497014 0.043 Uiso 0.358(10) 1 calc R . P A 1
C2_3 C 0.6017(7) 0.6378(13) 0.4504(5) 0.0322(16) Uani 0.358(10) 1 d . U P A 1
H2A_3 H 0.561040 0.653295 0.418740 0.048 Uiso 0.358(10) 1 calc GR . P A 1
H2B_3 H 0.641411 0.679978 0.434568 0.048 Uiso 0.358(10) 1 calc GR . P A 1
H2C_3 H 0.596989 0.705165 0.487227 0.048 Uiso 0.358(10) 1 calc GR . P A 1
C3_3 C 0.5731(7) 0.3670(19) 0.5061(6) 0.0339(17) Uani 0.358(10) 1 d . U P A 1
H3A_3 H 0.526961 0.343010 0.484197 0.051 Uiso 0.358(10) 1 calc GR . P A 1
H3B_3 H 0.571137 0.441479 0.542026 0.051 Uiso 0.358(10) 1 calc GR . P A 1
H3C_3 H 0.595594 0.255759 0.519846 0.051 Uiso 0.358(10) 1 calc GR . P A 1
C11_3 C 0.61019(19) 0.4553(4) 0.46587(15) 0.0356(6) Uani 0.642(10) 1 d . U P A
2
H11_3 H 0.563220 0.472202 0.442115 0.043 Uiso 0.642(10) 1 calc R . P A 2
C21_3 C 0.6348(4) 0.6377(7) 0.4726(3) 0.0322(12) Uani 0.642(10) 1 d . U P A 2
H21A_3 H 0.603620 0.708698 0.491835 0.048 Uiso 0.642(10) 1 calc GR . P A 2
H21B_3 H 0.637278 0.686063 0.431913 0.048 Uiso 0.642(10) 1 calc GR . P A 2
H21C_3 H 0.679957 0.639926 0.498596 0.048 Uiso 0.642(10) 1 calc GR . P A 2
C31_3 C 0.5967(4) 0.3672(10) 0.5221(3) 0.0330(13) Uani 0.642(10) 1 d . U P A 2
H31A_3 H 0.638963 0.358449 0.552326 0.049 Uiso 0.642(10) 1 calc GR . P A 2
H31B_3 H 0.578738 0.249042 0.511693 0.049 Uiso 0.642(10) 1 calc GR . P A 2
H31C_3 H 0.563574 0.435890 0.539729 0.049 Uiso 0.642(10) 1 calc GR . P A 2
C1_4 C 0.52145(13) 0.3384(4) 0.34626(12) 0.0181(5) Uani 1 1 d . U . . .
F1_4 F 0.61288(10) 0.5834(3) 0.31256(9) 0.0397(5) Uani 1 1 d . U . . .
C2_4 C 0.49972(14) 0.4886(4) 0.31063(12) 0.0213(6) Uani 1 1 d . U . . .
F2_4 F 0.54710(11) 0.5704(3) 0.22585(9) 0.0507(6) Uani 1 1 d . U . . .
C3_4 C 0.43230(15) 0.5358(4) 0.29450(13) 0.0246(6) Uani 1 1 d . U . . .
H3_4 H 0.419967 0.639785 0.271253 0.030 Uiso 1 1 calc R . . . .
F3_4 F 0.53352(14) 0.7724(3) 0.28844(15) 0.0720(9) Uani 1 1 d . U . . .
C4_4 C 0.38274(15) 0.4310(4) 0.31236(13) 0.0247(6) Uani 1 1 d . U . . .
F4_4 F 0.29943(11) 0.6475(3) 0.31016(11) 0.0566(7) Uani 1 1 d D U . . .
C5_4 C 0.40096(14) 0.2792(4) 0.34504(12) 0.0219(6) Uani 1 1 d . U . . .
H5_4 H 0.367193 0.204931 0.356354 0.026 Uiso 1 1 calc R . . . .
F5_4 F 0.28743(11) 0.4735(4) 0.23464(10) 0.0626(8) Uani 1 1 d D U . . .
C6_4 C 0.46919(13) 0.2348(4) 0.36148(12) 0.0184(5) Uani 1 1 d . U . . .
F6_4 F 0.26902(11) 0.3837(4) 0.32098(15) 0.0798(10) Uani 1 1 d D U . . .
C7_4 C 0.54869(16) 0.6040(4) 0.28537(14) 0.0274(6) Uani 1 1 d . U . . .
F7_4 F 0.54765(8) 0.0240(2) 0.41230(8) 0.0270(4) Uani 1 1 d . U . . .
C8_4 C 0.30985(16) 0.4831(4) 0.29487(14) 0.0333(7) Uani 1 1 d D U . . .
F8_4 F 0.45732(9) 0.0703(2) 0.44882(8) 0.0293(4) Uani 1 1 d . U . . .
C9_4 C 0.48239(14) 0.0651(4) 0.39667(12) 0.0200(6) Uani 1 1 d . U . . .
F9_4 F 0.45141(9) -0.0707(2) 0.36423(9) 0.0333(4) Uani 1 1 d . U . . .
C1_5 C 0.76073(14) 0.3350(4) 0.49892(12) 0.0202(5) Uani 1 1 d . U . . .
F1_5 F 0.68889(10) 0.0209(2) 0.50202(8) 0.0328(4) Uani 1 1 d . U . . .
C2_5 C 0.76846(14) 0.2291(4) 0.55205(12) 0.0221(6) Uani 1 1 d . U . . .
F2_5 F 0.69213(10) 0.0644(3) 0.59838(8) 0.0381(5) Uani 1 1 d . U . . .
C3_5 C 0.81335(15) 0.2713(4) 0.60595(13) 0.0276(6) Uani 1 1 d . U . . .
H3_5 H 0.817030 0.197103 0.641053 0.033 Uiso 1 1 calc R . . . .
F3_5 F 0.77230(11) -0.0752(3) 0.56870(11) 0.0465(5) Uani 1 1 d . U . . .
C4_5 C 0.85239(15) 0.4209(5) 0.60823(14) 0.0323(7) Uani 1 1 d . U . . .
C5_5 C 0.84850(16) 0.5251(5) 0.55663(14) 0.0313(7) Uani 1 1 d . U . . .
H5_5 H 0.876360 0.626443 0.557693 0.038 Uiso 1 1 calc R . . . .
F4_5 F 0.9269(3) 0.3148(8) 0.6966(3) 0.0754(19) Uani 0.461(6) 1 d D U P B 1
F5_5 F 0.9547(4) 0.5554(11) 0.6615(5) 0.0657(19) Uani 0.461(6) 1 d D U P B 1
F6_5 F 0.8710(3) 0.5320(14) 0.7097(3) 0.0888(19) Uani 0.461(6) 1 d D U P B 1
F41_5 F 0.8926(4) 0.3884(11) 0.7137(2) 0.0814(19) Uani 0.539(6) 1 d D U P B 2
F51_5 F 0.9610(3) 0.4839(11) 0.6553(4) 0.0688(18) Uani 0.539(6) 1 d D U P B 2
F61_5 F 0.8871(3) 0.6446(7) 0.6811(3) 0.0775(16) Uani 0.539(6) 1 d D U P B 2
C6_5 C 0.80387(14) 0.4816(4) 0.50325(13) 0.0239(6) Uani 1 1 d . U . . .
C7_5 C 0.73023(15) 0.0605(4) 0.55457(13) 0.0242(6) Uani 1 1 d . U . . .
F7_5 F 0.75519(9) 0.5800(3) 0.40247(8) 0.0352(4) Uani 1 1 d . U . . .
C8_5 C 0.89997(17) 0.4698(5) 0.66601(16) 0.0511(11) Uani 1 1 d D U . . .
F8_5 F 0.86249(10) 0.5623(3) 0.42525(9) 0.0495(6) Uani 1 1 d . U . . .
C9_5 C 0.80727(16) 0.5969(4) 0.44874(14) 0.0292(7) Uani 1 1 d . U . . .
F9_5 F 0.81130(16) 0.7661(3) 0.46420(10) 0.0680(8) Uani 1 1 d . U . . .
C1_6 C 0.9809(7) -0.0798(15) 0.4916(7) 0.129(2) Uani 0.456(3) 1 d D U P C -1
H1_6 H 0.936431 -0.105596 0.464437 0.154 Uiso 0.456(3) 1 calc R . P C -1
Cl1_6 Cl 1.0396(2) -0.0051(7) 0.4456(3) 0.1072(16) Uani 0.456(3) 1 d D U P C -1
Cl2_6 Cl 1.01563(18) -0.2728(8) 0.5241(3) 0.149(2) Uani 0.456(3) 1 d D U P C -1
Cl3_6 Cl 0.9726(3) 0.1081(11) 0.5373(4) 0.168(2) Uani 0.456(3) 1 d D U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.385(4) . ?
C1_1 C10_1 1.421(4) . ?
C1_1 B1_2 1.550(4) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.403(4) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.366(4) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.417(4) . ?
C5_1 C6_1 1.414(4) . ?
C5_1 C10_1 1.419(4) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.367(4) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.403(4) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.385(4) . ?
C9_1 C10_1 1.424(4) . ?
C9_1 B2_2 1.552(4) . ?
B1_2 N1_2 1.434(4) . ?
B1_2 C1_4 1.611(4) . ?
N1_2 B2_2 1.432(4) . ?
N1_2 C1_3 1.498(4) . ?
N1_2 C11_3 1.498(4) . ?
B2_2 C1_5 1.609(4) . ?
C1_3 H1_3 1.0000 . ?
C1_3 C2_3 1.432(11) . ?
C1_3 C3_3 1.427(14) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C11_3 H11_3 1.0000 . ?
C11_3 C21_3 1.471(7) . ?
C11_3 C31_3 1.478(8) . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C1_4 C2_4 1.409(4) . ?
C1_4 C6_4 1.401(4) . ?
F1_4 C7_4 1.328(4) . ?
C2_4 C3_4 1.383(4) . ?
C2_4 C7_4 1.499(4) . ?
F2_4 C7_4 1.333(4) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.387(4) . ?
F3_4 C7_4 1.320(4) . ?
C4_4 C5_4 1.374(4) . ?
C4_4 C8_4 1.497(4) . ?
F4_4 C8_4 1.321(3) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.393(4) . ?
F5_4 C8_4 1.325(3) . ?
C6_4 C9_4 1.504(4) . ?
F6_4 C8_4 1.322(4) . ?
F7_4 C9_4 1.330(3) . ?
F8_4 C9_4 1.338(3) . ?
C9_4 F9_4 1.342(3) . ?
C1_5 C2_5 1.407(4) . ?
C1_5 C6_5 1.403(4) . ?
F1_5 C7_5 1.331(3) . ?
C2_5 C3_5 1.392(4) . ?
C2_5 C7_5 1.500(4) . ?
F2_5 C7_5 1.338(3) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.377(5) . ?
F3_5 C7_5 1.334(3) . ?
C4_5 C5_5 1.377(5) . ?
C4_5 C8_5 1.494(4) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.383(4) . ?
F4_5 C8_5 1.415(6) . ?
F5_5 C8_5 1.296(6) . ?
F6_5 C8_5 1.303(5) . ?
F41_5 C8_5 1.253(5) . ?
F51_5 C8_5 1.295(5) . ?
F61_5 C8_5 1.405(5) . ?
C6_5 C9_5 1.500(4) . ?
F7_5 C9_5 1.328(4) . ?
F8_5 C9_5 1.333(4) . ?
C9_5 F9_5 1.329(4) . ?
C1_6 H1_6 1.0000 . ?
C1_6 Cl1_6 1.782(12) . ?
C1_6 Cl2_6 1.722(12) . ?
C1_6 Cl3_6 1.774(12) . ?

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
C2_1 C1_1 C10_1 118.0(2) . . ?
C2_1 C1_1 B1_2 121.8(2) . . ?
C10_1 C1_1 B1_2 120.2(2) . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C1_1 C2_1 C3_1 122.0(3) . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 C2_1 120.3(3) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C3_1 C4_1 C5_1 120.3(2) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C10_1 119.1(2) . . ?
C6_1 C5_1 C4_1 121.6(2) . . ?
C6_1 C5_1 C10_1 119.3(3) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C7_1 C6_1 C5_1 120.3(3) . . ?
C7_1 C6_1 H6_1 119.8 . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C6_1 C7_1 C8_1 120.2(3) . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C7_1 C8_1 H8_1 118.9 . . ?
C9_1 C8_1 C7_1 122.1(3) . . ?
C9_1 C8_1 H8_1 118.9 . . ?
C8_1 C9_1 C10_1 117.9(2) . . ?
C8_1 C9_1 B2_2 122.0(2) . . ?
C10_1 C9_1 B2_2 120.1(2) . . ?
C1_1 C10_1 C9_1 119.6(2) . . ?
C5_1 C10_1 C1_1 120.3(2) . . ?
C5_1 C10_1 C9_1 120.1(2) . . ?
C1_1 B1_2 C1_4 116.5(2) . . ?
N1_2 B1_2 C1_1 121.2(2) . . ?
N1_2 B1_2 C1_4 122.2(2) . . ?
B1_2 N1_2 C1_3 119.6(2) . . ?
B1_2 N1_2 C11_3 119.6(2) . . ?
B2_2 N1_2 B1_2 117.8(2) . . ?
B2_2 N1_2 C1_3 122.6(2) . . ?
B2_2 N1_2 C11_3 122.6(2) . . ?
C9_1 B2_2 C1_5 115.9(2) . . ?
N1_2 B2_2 C9_1 121.2(2) . . ?
N1_2 B2_2 C1_5 122.9(2) . . ?
N1_2 C1_3 H1_3 95.9 . . ?
C2_3 C1_3 N1_2 117.0(4) . . ?
C2_3 C1_3 H1_3 95.9 . . ?
C3_3 C1_3 N1_2 116.4(6) . . ?
C3_3 C1_3 H1_3 95.9 . . ?
C3_3 C1_3 C2_3 123.5(7) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
N1_2 C11_3 H11_3 101.5 . . ?
C21_3 C11_3 N1_2 116.1(3) . . ?
C21_3 C11_3 H11_3 101.5 . . ?
C21_3 C11_3 C31_3 116.8(4) . . ?
C31_3 C11_3 N1_2 115.5(4) . . ?
C31_3 C11_3 H11_3 101.5 . . ?
C11_3 C21_3 H21A_3 109.5 . . ?
C11_3 C21_3 H21B_3 109.5 . . ?
C11_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
C11_3 C31_3 H31A_3 109.5 . . ?
C11_3 C31_3 H31B_3 109.5 . . ?
C11_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
C2_4 C1_4 B1_2 122.2(2) . . ?
C6_4 C1_4 B1_2 122.9(2) . . ?
C6_4 C1_4 C2_4 114.8(2) . . ?
C1_4 C2_4 C7_4 121.6(3) . . ?
C3_4 C2_4 C1_4 122.9(3) . . ?
C3_4 C2_4 C7_4 115.5(3) . . ?
C2_4 C3_4 H3_4 120.1 . . ?
C2_4 C3_4 C4_4 119.8(3) . . ?
C4_4 C3_4 H3_4 120.1 . . ?
C3_4 C4_4 C8_4 119.5(3) . . ?
C5_4 C4_4 C3_4 119.7(3) . . ?
C5_4 C4_4 C8_4 120.8(3) . . ?
C4_4 C5_4 H5_4 120.2 . . ?
C4_4 C5_4 C6_4 119.7(3) . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C1_4 C6_4 C9_4 122.5(2) . . ?
C5_4 C6_4 C1_4 123.1(3) . . ?
C5_4 C6_4 C9_4 114.5(2) . . ?
F1_4 C7_4 C2_4 114.3(2) . . ?
F1_4 C7_4 F2_4 105.6(2) . . ?
F2_4 C7_4 C2_4 110.8(3) . . ?
F3_4 C7_4 F1_4 107.8(3) . . ?
F3_4 C7_4 C2_4 112.0(2) . . ?
F3_4 C7_4 F2_4 105.8(3) . . ?
F4_4 C8_4 C4_4 112.2(3) . . ?
F4_4 C8_4 F5_4 105.5(3) . . ?
F4_4 C8_4 F6_4 106.8(3) . . ?
F5_4 C8_4 C4_4 112.4(2) . . ?
F6_4 C8_4 C4_4 113.0(3) . . ?
F6_4 C8_4 F5_4 106.4(3) . . ?
F7_4 C9_4 C6_4 114.1(2) . . ?
F7_4 C9_4 F8_4 107.0(2) . . ?
F7_4 C9_4 F9_4 107.2(2) . . ?
F8_4 C9_4 C6_4 111.1(2) . . ?
F8_4 C9_4 F9_4 105.7(2) . . ?
F9_4 C9_4 C6_4 111.3(2) . . ?
C2_5 C1_5 B2_2 122.9(2) . . ?
C6_5 C1_5 B2_2 121.9(2) . . ?
C6_5 C1_5 C2_5 115.1(3) . . ?
C1_5 C2_5 C7_5 122.7(3) . . ?
C3_5 C2_5 C1_5 122.4(3) . . ?
C3_5 C2_5 C7_5 114.9(3) . . ?
C2_5 C3_5 H3_5 120.1 . . ?
C4_5 C3_5 C2_5 119.8(3) . . ?
C4_5 C3_5 H3_5 120.1 . . ?
C3_5 C4_5 C5_5 119.9(3) . . ?
C3_5 C4_5 C8_5 120.5(3) . . ?
C5_5 C4_5 C8_5 119.6(3) . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C4_5 C5_5 C6_5 119.8(3) . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C1_5 C6_5 C9_5 121.8(3) . . ?
C5_5 C6_5 C1_5 122.9(3) . . ?
C5_5 C6_5 C9_5 115.2(3) . . ?
F1_5 C7_5 C2_5 113.8(2) . . ?
F1_5 C7_5 F2_5 106.6(2) . . ?
F1_5 C7_5 F3_5 107.2(2) . . ?
F2_5 C7_5 C2_5 111.8(2) . . ?
F3_5 C7_5 C2_5 111.3(2) . . ?
F3_5 C7_5 F2_5 105.6(2) . . ?
F4_5 C8_5 C4_5 109.2(4) . . ?
F5_5 C8_5 C4_5 118.6(5) . . ?
F5_5 C8_5 F4_5 101.4(5) . . ?
F5_5 C8_5 F6_5 111.9(6) . . ?
F6_5 C8_5 C4_5 114.8(4) . . ?
F6_5 C8_5 F4_5 97.6(5) . . ?
F41_5 C8_5 C4_5 116.0(4) . . ?
F41_5 C8_5 F51_5 117.2(6) . . ?
F41_5 C8_5 F61_5 102.3(5) . . ?
F51_5 C8_5 C4_5 110.1(5) . . ?
F51_5 C8_5 F61_5 100.8(5) . . ?
F61_5 C8_5 C4_5 108.7(3) . . ?
F7_5 C9_5 C6_5 114.5(2) . . ?
F7_5 C9_5 F8_5 106.0(2) . . ?
F7_5 C9_5 F9_5 107.1(3) . . ?
F8_5 C9_5 C6_5 111.1(3) . . ?
F9_5 C9_5 C6_5 111.7(2) . . ?
F9_5 C9_5 F8_5 106.0(3) . . ?
Cl1_6 C1_6 H1_6 109.4 . . ?
Cl2_6 C1_6 H1_6 109.4 . . ?
Cl2_6 C1_6 Cl1_6 104.4(7) . . ?
Cl2_6 C1_6 Cl3_6 121.5(9) . . ?
Cl3_6 C1_6 H1_6 109.4 . . ?
Cl3_6 C1_6 Cl1_6 102.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
