# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rm1774
_database_code_depnum_ccdc_archive 'CCDC 1836219'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H21 B F15 N O'
_chemical_formula_sum            'C38 H21 B F15 N O'
_chemical_formula_weight         803.37

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'

_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                   10.8591(5)
_cell_length_b                   11.0549(4)
_cell_length_c                   15.5476(7)
_cell_angle_alpha                75.088(4)
_cell_angle_beta                 69.996(4)
_cell_angle_gamma                84.603(4)
_cell_volume                     1694.73(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3784
_cell_measurement_theta_min      3.5600
_cell_measurement_theta_max      28.2020

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas W/CCD detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15186
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7336
_reflns_number_gt                4994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    XSHELL
_computing_publication_material  XCIF

_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)+(0.0573P)²+0.8569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Direct
_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         7336
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
F11 F 0.06363(12) 0.76124(12) 0.36767(9) 0.0362(3) Uani 1 1 d . . . . .
F15 F -0.39009(12) 0.78154(12) 0.41002(9) 0.0373(3) Uani 1 1 d . . . . .
F12 F 0.01499(15) 0.60262(12) 0.53613(10) 0.0447(4) Uani 1 1 d . . . . .
F10 F -0.18407(14) 0.91516(13) 0.09383(9) 0.0406(3) Uani 1 1 d . . . . .
F6 F -0.31350(13) 1.02548(12) 0.38727(9) 0.0388(3) Uani 1 1 d . . . . .
F1 F -0.05043(14) 0.97756(12) 0.42055(9) 0.0379(3) Uani 1 1 d . . . . .
F5 F 0.02471(14) 1.03747(13) 0.09355(9) 0.0405(3) Uani 1 1 d . . . . .
F14 F -0.43493(14) 0.61685(14) 0.57380(10) 0.0499(4) Uani 1 1 d . . . . .
F2 F 0.09155(16) 1.17592(13) 0.38349(11) 0.0505(4) Uani 1 1 d . . . . .
F9 F -0.35209(16) 1.07863(15) 0.04134(11) 0.0563(4) Uani 1 1 d . . . . .
F4 F 0.17050(17) 1.23518(15) 0.05864(11) 0.0588(4) Uani 1 1 d . . . . .
F7 F -0.49192(16) 1.18195(15) 0.33584(13) 0.0616(5) Uani 1 1 d . . . . .
F13 F -0.23410(17) 0.52723(14) 0.64200(11) 0.0572(4) Uani 1 1 d . . . . .
F3 F 0.20591(17) 1.30853(14) 0.20412(13) 0.0602(5) Uani 1 1 d . . . . .
F8 F -0.51213(17) 1.21363(16) 0.16077(14) 0.0692(5) Uani 1 1 d . . . . .
C11 C -0.0176(2) 0.99218(19) 0.25870(15) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.0033(2) 1.0357(2) 0.32878(15) 0.0288(5) Uani 1 1 d . . . . .
C16 C 0.0417(2) 1.0663(2) 0.16869(16) 0.0317(5) Uani 1 1 d . . . . .
C13 C 0.0767(2) 1.1396(2) 0.31165(17) 0.0341(5) Uani 1 1 d . . . . .
C15 C 0.1166(2) 1.1697(2) 0.14849(18) 0.0392(6) Uani 1 1 d . . . . .
C14 C 0.1344(2) 1.2070(2) 0.22084(19) 0.0389(6) Uani 1 1 d . . . . .
C21 C -0.2408(2) 0.9595(2) 0.24476(15) 0.0275(5) Uani 1 1 d . . . . .
C26 C -0.2564(2) 0.9790(2) 0.15731(16) 0.0321(5) Uani 1 1 d . . . . .
C25 C -0.3446(3) 1.0640(2) 0.12828(18) 0.0403(6) Uani 1 1 d . . . . .
C22 C -0.3233(2) 1.0330(2) 0.30170(16) 0.0316(5) Uani 1 1 d . . . . .
C23 C -0.4144(2) 1.1166(2) 0.2759(2) 0.0413(6) Uani 1 1 d . . . . .
C24 C -0.4239(3) 1.1327(2) 0.1877(2) 0.0459(7) Uani 1 1 d . . . . .
C31 C -0.1609(2) 0.78612(19) 0.38187(15) 0.0253(5) Uani 1 1 d . . . . .
C32 C -0.2852(2) 0.7429(2) 0.43846(15) 0.0281(5) Uani 1 1 d . . . . .
C36 C -0.0629(2) 0.7319(2) 0.41848(15) 0.0278(5) Uani 1 1 d . . . . .
C34 C -0.2112(3) 0.6097(2) 0.55836(16) 0.0369(6) Uani 1 1 d . . . . .
C35 C -0.0855(2) 0.6479(2) 0.50466(17) 0.0327(5) Uani 1 1 d . . . . .
C33 C -0.3117(2) 0.6561(2) 0.52437(16) 0.0345(5) Uani 1 1 d . . . . .
C44 C 0.2746(2) 0.5411(2) -0.01326(16) 0.0322(5) Uani 1 1 d . . . . .
C45 C 0.3091(2) 0.5490(2) 0.06343(17) 0.0352(5) Uani 1 1 d . . . . .
H45 H 0.3803 0.5003 0.0765 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1334(2) 0.6947(2) 0.10432(16) 0.0304(5) Uani 1 1 d . . . . .
C42 C 0.0989(2) 0.6882(2) 0.02744(17) 0.0403(6) Uani 1 1 d . . . . .
H42 H 0.0268 0.7361 0.0151 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2415(2) 0.6266(2) 0.12059(17) 0.0335(5) Uani 1 1 d . . . . .
H46 H 0.2684 0.6338 0.1711 0.040 Uiso 1 1 calc R U . . .
C43 C 0.1692(2) 0.6124(2) -0.03118(17) 0.0412(6) Uani 1 1 d . . . . .
H43 H 0.1456 0.6090 -0.0840 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5944(2) 0.2487(2) -0.32011(17) 0.0344(5) Uani 1 1 d . . . . .
H55 H 0.6199 0.2713 -0.3870 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4854(2) 0.3015(2) -0.17027(16) 0.0304(5) Uani 1 1 d . . . . .
C52 C 0.5237(2) 0.1854(2) -0.12486(17) 0.0339(5) Uani 1 1 d . . . . .
H52 H 0.5003 0.1635 -0.0581 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5954(2) 0.1022(2) -0.17631(17) 0.0355(5) Uani 1 1 d . . . . .
H53 H 0.6229 0.0244 -0.1450 0.043 Uiso 1 1 calc R U . . .
C54 C 0.6274(2) 0.1322(2) -0.27375(17) 0.0324(5) Uani 1 1 d . . . . .
C56 C 0.5237(2) 0.3321(2) -0.26789(16) 0.0332(5) Uani 1 1 d . . . . .
H56 H 0.5010 0.4120 -0.2997 0.040 Uiso 1 1 calc R U . . .
O1 O 0.68961(17) 0.04056(16) -0.31766(13) 0.0448(5) Uani 1 1 d . . . . .
C3 C 0.3475(2) 0.4593(2) -0.07192(17) 0.0346(5) Uani 1 1 d . . . . .
C4 C 0.0665(2) 0.7789(2) 0.16594(15) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.1204 0.8356 0.1734 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4105(2) 0.3879(2) -0.11707(16) 0.0321(5) Uani 1 1 d . . . . .
C1 C 0.7130(3) 0.0640(3) -0.41686(19) 0.0531(8) Uani 1 1 d . . . . .
H1A H 0.7585 -0.0081 -0.4400 0.080 Uiso 1 1 calc R U . . .
H1B H 0.7673 0.1388 -0.4497 0.080 Uiso 1 1 calc R U . . .
H1C H 0.6292 0.0774 -0.4288 0.080 Uiso 1 1 calc R U . . .
C5 C -0.1484(2) 0.6872(2) 0.21617(16) 0.0309(5) Uani 1 1 d . . . . .
H5A H -0.1437 0.6871 0.1515 0.037 Uiso 1 1 calc R U . . .
H5B H -0.2390 0.7103 0.2501 0.037 Uiso 1 1 calc R U . . .
C6 C -0.1189(2) 0.5553(2) 0.26591(18) 0.0351(5) Uani 1 1 d . . . . .
H6A H -0.0454 0.5189 0.2215 0.042 Uiso 1 1 calc R U . . .
H6B H -0.0915 0.5595 0.3197 0.042 Uiso 1 1 calc R U . . .
C7 C -0.2378(2) 0.4716(2) 0.30162(19) 0.0391(6) Uani 1 1 d . . . . .
H7A H -0.3072 0.5032 0.3514 0.047 Uiso 1 1 calc R U . . .
H7B H -0.2718 0.4773 0.2492 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2107(3) 0.3360(2) 0.3408(3) 0.0598(8) Uani 1 1 d . . . . .
H8A H -0.2913 0.2877 0.3621 0.090 Uiso 1 1 calc R U . . .
H8B H -0.1798 0.3290 0.3942 0.090 Uiso 1 1 calc R U . . .
H8C H -0.1433 0.3033 0.2917 0.090 Uiso 1 1 calc R U . . .
N1 N -0.05674(17) 0.78407(16) 0.21057(12) 0.0268(4) Uani 1 1 d . . . . .
B1 B -0.1206(2) 0.8808(2) 0.27612(17) 0.0250(5) 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
F11 C36 1.351(3) . ?
F15 C32 1.353(2) . ?
F12 C35 1.348(3) . ?
F10 C26 1.346(3) . ?
F6 C22 1.351(3) . ?
F1 C12 1.348(2) . ?
F5 C16 1.360(3) . ?
F14 C33 1.343(3) . ?
F2 C13 1.342(3) . ?
F9 C25 1.349(3) . ?
F4 C15 1.348(3) . ?
F7 C23 1.340(3) . ?
F13 C34 1.340(3) . ?
F3 C14 1.344(3) . ?
F8 C24 1.346(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.392(3) . ?
C11 B1 1.649(3) . ?
C12 C13 1.377(3) . ?
C16 C15 1.372(3) . ?
C13 C14 1.372(3) . ?
C15 C14 1.369(4) . ?
C21 C26 1.387(3) . ?
C21 C22 1.392(3) . ?
C21 B1 1.643(3) . ?
C26 C25 1.383(3) . ?
C25 C24 1.366(4) . ?
C22 C23 1.380(3) . ?
C23 C24 1.375(4) . ?
C31 C32 1.384(3) . ?
C31 C36 1.391(3) . ?
C31 B1 1.643(3) . ?
C32 C33 1.385(3) . ?
C36 C35 1.377(3) . ?
C34 C33 1.372(3) . ?
C34 C35 1.373(4) . ?
C44 C45 1.391(3) . ?
C44 C43 1.395(3) . ?
C44 C3 1.439(3) . ?
C45 C46 1.375(3) . ?
C45 H45 0.9500 . ?
C41 C42 1.389(3) . ?
C41 C46 1.395(3) . ?
C41 C4 1.473(3) . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C43 H43 0.9500 . ?
C55 C54 1.386(3) . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C51 C56 1.386(3) . ?
C51 C52 1.397(3) . ?
C51 C2 1.435(3) . ?
C52 C53 1.382(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(3) . ?
C53 H53 0.9500 . ?
C54 O1 1.364(3) . ?
C56 H56 0.9500 . ?
O1 C1 1.431(3) . ?
C3 C2 1.199(3) . ?
C4 N1 1.283(3) . ?
C4 H4 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 N1 1.496(3) . ?
C5 C6 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 B1 1.613(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 C16 112.8(2) . . ?
C12 C11 B1 125.66(19) . . ?
C16 C11 B1 120.75(19) . . ?
F1 C12 C13 115.06(19) . . ?
F1 C12 C11 120.9(2) . . ?
C13 C12 C11 124.0(2) . . ?
F5 C16 C15 115.9(2) . . ?
F5 C16 C11 119.1(2) . . ?
C15 C16 C11 125.0(2) . . ?
F2 C13 C14 119.7(2) . . ?
F2 C13 C12 120.3(2) . . ?
C14 C13 C12 120.0(2) . . ?
F4 C15 C14 120.3(2) . . ?
F4 C15 C16 120.5(2) . . ?
C14 C15 C16 119.2(2) . . ?
F3 C14 C15 121.1(2) . . ?
F3 C14 C13 120.0(2) . . ?
C15 C14 C13 118.9(2) . . ?
C26 C21 C22 113.75(19) . . ?
C26 C21 B1 125.85(19) . . ?
C22 C21 B1 119.37(19) . . ?
F10 C26 C25 115.2(2) . . ?
F10 C26 C21 121.24(19) . . ?
C25 C26 C21 123.6(2) . . ?
F9 C25 C24 120.2(2) . . ?
F9 C25 C26 119.8(2) . . ?
C24 C25 C26 120.0(2) . . ?
F6 C22 C23 116.8(2) . . ?
F6 C22 C21 119.05(19) . . ?
C23 C22 C21 124.2(2) . . ?
F7 C23 C24 120.5(2) . . ?
F7 C23 C22 120.3(2) . . ?
C24 C23 C22 119.2(2) . . ?
F8 C24 C25 120.4(2) . . ?
F8 C24 C23 120.4(2) . . ?
C25 C24 C23 119.2(2) . . ?
C32 C31 C36 113.5(2) . . ?
C32 C31 B1 126.73(19) . . ?
C36 C31 B1 119.45(19) . . ?
F15 C32 C31 120.59(19) . . ?
F15 C32 C33 115.38(19) . . ?
C31 C32 C33 124.0(2) . . ?
F11 C36 C35 116.41(19) . . ?
F11 C36 C31 119.40(19) . . ?
C35 C36 C31 124.2(2) . . ?
F13 C34 C33 121.0(2) . . ?
F13 C34 C35 120.1(2) . . ?
C33 C34 C35 118.9(2) . . ?
F12 C35 C34 120.0(2) . . ?
F12 C35 C36 120.4(2) . . ?
C34 C35 C36 119.6(2) . . ?
F14 C33 C34 120.2(2) . . ?
F14 C33 C32 120.1(2) . . ?
C34 C33 C32 119.6(2) . . ?
C45 C44 C43 119.0(2) . . ?
C45 C44 C3 119.6(2) . . ?
C43 C44 C3 121.5(2) . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C42 C41 C46 119.5(2) . . ?
C42 C41 C4 122.4(2) . . ?
C46 C41 C4 117.9(2) . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C54 C55 C56 119.3(2) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C56 C51 C52 118.5(2) . . ?
C56 C51 C2 120.8(2) . . ?
C52 C51 C2 120.7(2) . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
O1 C54 C55 124.1(2) . . ?
O1 C54 C53 115.9(2) . . ?
C55 C54 C53 120.0(2) . . ?
C51 C56 C55 121.4(2) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C54 O1 C1 117.28(19) . . ?
C2 C3 C44 176.7(3) . . ?
N1 C4 C41 127.1(2) . . ?
N1 C4 H4 116.5 . . ?
C41 C4 H4 116.5 . . ?
C3 C2 C51 179.4(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C5 C6 113.62(18) . . ?
N1 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 111.28(19) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.9(2) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 N1 C5 121.19(18) . . ?
C4 N1 B1 123.20(19) . . ?
C5 N1 B1 115.03(16) . . ?
N1 B1 C31 101.30(16) . . ?
N1 B1 C21 109.97(17) . . ?
C31 B1 C21 116.63(18) . . ?
N1 B1 C11 112.06(17) . . ?
C31 B1 C11 114.44(17) . . ?
C21 B1 C11 102.73(16) . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-3

